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 2eim_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 0.000 177.579 177.584 -0.008 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 2 S N -1.657 114.036 115.700 -0.011 0.000 2.787 2 S HA 0.530 5.000 4.470 -0.000 0.000 0.255 2 S C 0.908 175.506 174.600 -0.003 0.000 1.051 2 S CA 1.589 59.782 58.200 -0.012 0.000 1.124 2 S CB -0.345 62.836 63.200 -0.031 0.000 1.104 2 S HN 2.612 nan 8.310 nan 0.000 0.623 3 A N 1.123 123.938 122.820 -0.008 0.000 2.141 3 A HA 0.067 4.387 4.320 -0.000 0.000 0.295 3 A C 1.061 178.630 177.584 -0.024 0.000 2.126 3 A CA 0.943 52.970 52.037 -0.017 0.000 1.043 3 A CB -1.910 17.074 19.000 -0.026 0.000 1.433 3 A HN 1.878 nan 8.150 nan 0.000 0.686 4 A N -2.497 120.304 122.820 -0.032 0.000 2.407 4 A HA 0.322 4.642 4.320 -0.000 0.000 0.220 4 A C 0.769 178.326 177.584 -0.044 0.000 2.888 4 A CA 1.171 53.188 52.037 -0.033 0.000 1.579 4 A CB -0.857 18.125 19.000 -0.030 0.000 0.161 4 A HN 0.774 nan 8.150 nan 0.000 0.557 5 K N -0.950 119.414 120.400 -0.059 0.000 3.623 5 K HA 0.631 4.951 4.320 -0.000 0.000 0.187 5 K C 1.503 178.064 176.600 -0.065 0.000 1.136 5 K CA 0.463 56.699 56.287 -0.086 0.000 1.555 5 K CB 0.165 32.576 32.500 -0.149 0.000 2.144 5 K HN 0.708 nan 8.250 nan 0.000 0.483 6 G N 0.020 108.780 108.800 -0.067 0.000 4.386 6 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.183 6 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.183 6 G C 0.381 175.287 174.900 0.009 0.000 1.226 6 G CA 0.567 45.653 45.100 -0.023 0.000 0.926 6 G HN 0.461 nan 8.290 nan 0.000 0.306 7 D N 0.358 120.725 120.400 -0.055 0.000 1.631 7 D HA -0.386 4.254 4.640 -0.000 0.000 0.630 7 D C 1.417 177.736 176.300 0.032 0.000 0.622 7 D CA 3.425 57.392 54.000 -0.055 0.000 1.708 7 D CB -0.658 40.048 40.800 -0.155 0.000 0.357 7 D HN 0.774 nan 8.370 nan 0.000 0.200 8 H N -2.971 116.053 119.070 -0.076 0.000 4.555 8 H HA -0.231 4.325 4.556 -0.000 0.000 0.159 8 H C 1.455 176.773 175.328 -0.017 0.000 0.806 8 H CA 1.542 57.565 56.048 -0.041 0.000 1.221 8 H CB -1.486 28.255 29.762 -0.034 0.000 0.965 8 H HN 0.350 nan 8.280 nan 0.000 0.400 9 G N -0.264 108.583 108.800 0.078 0.000 2.479 9 G HA2 0.234 4.194 3.960 -0.000 0.000 0.220 9 G HA3 0.234 4.194 3.960 -0.000 0.000 0.220 9 G C 0.829 175.756 174.900 0.044 0.000 1.115 9 G CA 1.120 46.252 45.100 0.054 0.000 0.757 9 G HN 0.853 nan 8.290 nan 0.000 0.560 13 A N -0.248 122.692 122.820 0.199 0.000 1.917 13 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 13 A C 2.252 179.930 177.584 0.157 0.000 1.182 13 A CA 2.461 54.609 52.037 0.184 0.000 0.633 13 A CB -0.535 18.526 19.000 0.102 0.000 0.819 13 A HN 0.690 nan 8.150 nan 0.000 0.448 14 R N -0.999 119.564 120.500 0.104 0.000 2.081 14 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 14 R C 2.187 178.544 176.300 0.096 0.000 1.131 14 R CA 2.025 58.174 56.100 0.081 0.000 0.960 14 R CB -0.537 29.796 30.300 0.054 0.000 0.856 14 R HN 0.546 nan 8.270 nan 0.000 0.436 15 T N -0.496 114.085 114.554 0.044 0.000 2.674 15 T HA -0.169 4.181 4.350 -0.000 0.000 0.265 15 T C 1.228 175.806 174.700 -0.203 0.000 1.039 15 T CA 1.652 63.699 62.100 -0.090 0.000 1.150 15 T CB -0.374 68.314 68.868 -0.300 0.000 0.864 15 T HN 0.463 nan 8.240 nan 0.000 0.427 16 W N 1.585 122.889 121.300 0.007 0.000 2.392 16 W HA 0.058 4.718 4.660 -0.000 0.000 0.279 16 W C 2.708 179.193 176.519 -0.057 0.000 1.225 16 W CA 0.223 57.547 57.345 -0.035 0.000 1.233 16 W CB -0.121 29.308 29.460 -0.052 0.000 1.122 16 W HN 0.083 nan 8.180 nan 0.000 0.561 17 R N 0.099 120.675 120.500 0.127 0.000 2.093 17 R HA -0.110 4.230 4.340 -0.000 0.000 0.224 17 R C 2.081 178.411 176.300 0.049 0.000 1.101 17 R CA 1.028 57.117 56.100 -0.019 0.000 0.979 17 R CB -0.926 29.395 30.300 0.036 0.000 0.877 17 R HN 0.275 nan 8.270 nan 0.000 0.441 18 F N 1.164 121.082 119.950 -0.053 0.000 2.134 18 F HA -0.219 4.308 4.527 -0.000 0.000 0.299 18 F C 1.815 177.580 175.800 -0.057 0.000 1.097 18 F CA 0.920 58.901 58.000 -0.030 0.000 1.264 18 F CB 0.119 39.075 39.000 -0.073 0.000 1.001 18 F HN 0.023 nan 8.300 nan 0.000 0.479 19 L N -0.596 120.659 121.223 0.052 0.000 2.240 19 L HA -0.156 4.184 4.340 -0.000 0.000 0.211 19 L C 2.242 179.116 176.870 0.007 0.000 1.106 19 L CA 1.177 55.979 54.840 -0.063 0.000 0.793 19 L CB -0.873 41.067 42.059 -0.199 0.000 0.927 19 L HN 0.058 nan 8.230 nan 0.000 0.446 20 T N -0.338 114.191 114.554 -0.042 0.000 2.746 20 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 20 T C 1.595 176.234 174.700 -0.101 0.000 1.039 20 T CA 1.594 63.596 62.100 -0.163 0.000 1.142 20 T CB -0.274 68.350 68.868 -0.408 0.000 0.866 20 T HN 0.214 nan 8.240 nan 0.000 0.444 21 F N 0.492 120.511 119.950 0.115 0.000 2.387 21 F HA 0.256 4.783 4.527 0.000 0.000 0.294 21 F C 2.657 178.523 175.800 0.111 0.000 1.093 21 F CA 0.084 58.141 58.000 0.095 0.000 1.420 21 F CB -0.037 39.006 39.000 0.071 0.000 1.086 21 F HN 0.213 nan 8.300 nan 0.000 0.531 22 G N -0.596 108.406 108.800 0.337 0.000 2.777 22 G HA2 0.065 4.025 3.960 -0.000 0.000 0.211 22 G HA3 0.065 4.025 3.960 -0.000 0.000 0.211 22 G C 1.010 175.982 174.900 0.120 0.000 1.149 22 G CA 0.551 45.810 45.100 0.264 0.000 0.785 22 G HN 0.275 nan 8.290 nan 0.000 0.536 23 L N -1.104 120.167 121.223 0.080 0.000 2.769 23 L HA 0.620 4.960 4.340 -0.000 0.000 0.175 23 L C 2.687 179.580 176.870 0.039 0.000 1.099 23 L CA 1.242 56.099 54.840 0.028 0.000 0.876 23 L CB -0.644 41.397 42.059 -0.029 0.000 1.498 23 L HN -0.003 nan 8.230 nan 0.000 0.499 24 A N 0.730 123.573 122.820 0.039 0.000 1.859 24 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 24 A C 2.152 179.769 177.584 0.054 0.000 1.198 24 A CA 2.515 54.575 52.037 0.039 0.000 0.629 24 A CB -1.248 17.772 19.000 0.034 0.000 0.830 24 A HN 0.493 nan 8.150 nan 0.000 0.446 25 L N -0.768 120.508 121.223 0.089 0.000 2.017 25 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 25 L C -0.424 176.497 176.870 0.086 0.000 1.073 25 L CA 1.579 56.485 54.840 0.111 0.000 0.745 25 L CB -1.632 40.546 42.059 0.198 0.000 0.894 25 L HN 0.252 nan 8.230 nan 0.000 0.432 26 P HA -0.105 nan 4.420 nan 0.000 0.219 26 P C 1.765 179.085 177.300 0.033 0.000 1.146 26 P CA 1.179 64.314 63.100 0.058 0.000 0.808 26 P CB 0.138 31.874 31.700 0.061 0.000 0.779 27 S N -1.121 114.595 115.700 0.028 0.000 2.387 27 S HA -0.072 4.398 4.470 -0.000 0.000 0.226 27 S C 1.832 176.432 174.600 -0.000 0.000 1.026 27 S CA 0.893 59.097 58.200 0.008 0.000 0.972 27 S CB -0.845 62.359 63.200 0.006 0.000 0.814 27 S HN -0.034 nan 8.310 nan 0.000 0.477 28 V N 1.700 121.622 119.914 0.013 0.000 2.667 28 V HA -0.072 4.048 4.120 -0.000 0.000 0.252 28 V C 2.429 178.527 176.094 0.008 0.000 1.065 28 V CA 1.345 63.650 62.300 0.007 0.000 1.083 28 V CB -0.996 30.842 31.823 0.025 0.000 0.692 28 V HN 0.495 nan 8.190 nan 0.000 0.468 29 A N 0.128 122.962 122.820 0.022 0.000 1.855 29 A HA -0.122 4.198 4.320 -0.000 0.000 0.215 29 A C 2.187 179.773 177.584 0.003 0.000 1.191 29 A CA 1.611 53.663 52.037 0.025 0.000 0.613 29 A CB -0.540 18.480 19.000 0.034 0.000 0.829 29 A HN 0.453 nan 8.150 nan 0.000 0.442 30 L N -0.821 120.397 121.223 -0.008 0.000 2.042 30 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 30 L C 2.637 179.469 176.870 -0.063 0.000 1.076 30 L CA 1.280 56.103 54.840 -0.028 0.000 0.749 30 L CB -0.537 41.508 42.059 -0.024 0.000 0.893 30 L HN 0.495 nan 8.230 nan 0.000 0.432 31 C N -1.061 118.196 119.300 -0.071 0.000 2.448 31 C HA -0.098 4.362 4.460 -0.000 0.000 0.280 31 C C 2.839 177.723 174.990 -0.178 0.000 1.398 31 C CA 1.142 60.088 59.018 -0.119 0.000 1.774 31 C CB -0.773 26.906 27.740 -0.102 0.000 1.888 31 C HN 0.528 nan 8.230 nan 0.000 0.519 32 T N 0.922 115.401 114.554 -0.125 0.000 2.894 32 T HA -0.069 4.281 4.350 -0.000 0.000 0.258 32 T C 1.873 176.513 174.700 -0.099 0.000 1.043 32 T CA 0.719 62.730 62.100 -0.148 0.000 1.141 32 T CB -0.278 68.600 68.868 0.018 0.000 0.873 32 T HN 0.380 nan 8.240 nan 0.000 0.449 33 L N 2.429 123.633 121.223 -0.032 0.000 1.971 33 L HA -0.164 4.176 4.340 -0.000 0.000 0.215 33 L C 2.117 178.943 176.870 -0.072 0.000 1.072 33 L CA 1.996 56.834 54.840 -0.002 0.000 0.758 33 L CB -1.311 40.742 42.059 -0.009 0.000 0.889 33 L HN 0.316 nan 8.230 nan 0.000 0.433 34 N N -0.683 117.922 118.700 -0.158 0.000 2.036 34 N HA -0.215 4.525 4.740 -0.000 0.000 0.195 34 N C 1.858 177.146 175.510 -0.369 0.000 1.037 34 N CA 2.057 54.928 53.050 -0.298 0.000 0.855 34 N CB 0.090 38.412 38.487 -0.275 0.000 1.033 34 N HN 0.385 nan 8.380 nan 0.000 0.423 35 S N -0.129 115.353 115.700 -0.363 0.000 2.353 35 S HA -0.110 4.360 4.470 -0.000 0.000 0.222 35 S C 0.374 174.811 174.600 -0.272 0.000 1.035 35 S CA 0.984 58.910 58.200 -0.458 0.000 1.025 35 S CB -0.343 62.363 63.200 -0.823 0.000 0.902 35 S HN 0.462 nan 8.310 nan 0.000 0.440 36 W N 1.415 122.691 121.300 -0.041 0.000 1.564 36 W HA 0.435 5.095 4.660 0.000 0.000 0.448 36 W C 0.581 177.090 176.519 -0.017 0.000 0.601 36 W CA -0.579 56.754 57.345 -0.020 0.000 2.326 36 W CB 0.069 29.520 29.460 -0.016 0.000 1.355 36 W HN 0.251 nan 8.180 nan 0.000 0.382 37 L N -1.133 120.207 121.223 0.195 0.000 1.768 37 L HA 0.065 4.405 4.340 -0.000 0.000 0.178 37 L C 1.397 178.442 176.870 0.292 0.000 1.256 37 L CA 0.631 55.572 54.840 0.169 0.000 1.175 37 L CB -0.133 41.957 42.059 0.052 0.000 2.460 37 L HN -0.034 nan 8.230 nan 0.000 0.499 38 H N 0.067 119.162 119.070 0.041 0.000 2.533 38 H HA 0.359 4.915 4.556 -0.000 0.000 0.271 38 H C 1.625 176.980 175.328 0.044 0.000 1.000 38 H CA 0.393 56.456 56.048 0.025 0.000 1.149 38 H CB -0.482 29.278 29.762 -0.004 0.000 1.375 38 H HN 0.432 nan 8.280 nan 0.000 0.582 39 S N -0.242 115.585 115.700 0.210 0.000 2.110 39 S HA 0.186 4.656 4.470 -0.000 0.000 0.152 39 S C 1.031 175.700 174.600 0.116 0.000 1.404 39 S CA -0.004 58.317 58.200 0.202 0.000 2.390 39 S CB -0.794 62.619 63.200 0.354 0.000 0.276 39 S HN 0.581 nan 8.310 nan 0.000 0.349 40 G N 1.294 110.113 108.800 0.030 0.000 3.177 40 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.682 40 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.682 40 G C -0.627 174.266 174.900 -0.012 0.000 1.002 40 G CA -0.175 44.878 45.100 -0.078 0.000 0.910 40 G HN 0.888 nan 8.290 nan 0.000 0.538 41 H N 2.431 121.531 119.070 0.051 0.000 3.091 41 H HA 0.168 4.724 4.556 -0.000 0.000 0.289 41 H C 1.513 176.859 175.328 0.029 0.000 0.995 41 H CA 0.346 56.418 56.048 0.040 0.000 1.461 41 H CB 0.386 30.164 29.762 0.027 0.000 1.510 41 H HN 0.482 nan 8.280 nan 0.000 0.546 42 R N 2.385 122.978 120.500 0.155 0.000 2.340 42 R HA 0.041 4.381 4.340 -0.000 0.000 0.300 42 R C 0.518 176.858 176.300 0.067 0.000 1.069 42 R CA -0.568 55.584 56.100 0.087 0.000 0.984 42 R CB 1.033 31.376 30.300 0.071 0.000 1.003 42 R HN 0.573 nan 8.270 nan 0.000 0.459 43 E N 4.683 124.910 120.200 0.045 0.000 2.603 43 E HA -0.112 4.238 4.350 -0.000 0.000 0.242 43 E C 0.014 176.624 176.600 0.016 0.000 1.083 43 E CA 0.403 56.816 56.400 0.021 0.000 0.950 43 E CB 0.217 29.926 29.700 0.015 0.000 0.952 43 E HN 0.407 nan 8.360 nan 0.000 0.498 44 R N 4.729 125.222 120.500 -0.012 0.000 2.583 44 R HA 0.111 4.451 4.340 -0.000 0.000 0.274 44 R C -1.959 174.356 176.300 0.025 0.000 0.998 44 R CA -0.907 55.191 56.100 -0.003 0.000 1.081 44 R CB -0.308 29.924 30.300 -0.114 0.000 0.940 44 R HN 0.135 nan 8.270 nan 0.000 0.413 45 P HA 0.094 nan 4.420 nan 0.000 0.274 45 P C -0.649 176.773 177.300 0.203 0.000 1.246 45 P CA -0.483 62.694 63.100 0.127 0.000 0.795 45 P CB 0.747 32.524 31.700 0.129 0.000 1.006 46 A N 1.989 124.910 122.820 0.168 0.000 2.511 46 A HA 0.153 4.473 4.320 -0.000 0.000 0.242 46 A C 0.062 177.822 177.584 0.293 0.000 1.069 46 A CA -0.257 51.910 52.037 0.216 0.000 0.763 46 A CB -0.786 18.294 19.000 0.134 0.000 1.001 46 A HN 0.544 nan 8.150 nan 0.000 0.498 47 F N 2.672 122.769 119.950 0.244 0.000 2.459 47 F HA 0.567 5.094 4.527 0.000 0.000 0.346 47 F C -0.032 175.753 175.800 -0.025 0.000 1.128 47 F CA -0.288 57.759 58.000 0.078 0.000 1.268 47 F CB 0.344 39.334 39.000 -0.015 0.000 1.161 47 F HN 0.422 nan 8.300 nan 0.000 0.583 48 I N 6.427 126.614 120.570 -0.638 0.000 2.586 48 I HA 0.204 4.374 4.170 -0.000 0.000 0.288 48 I C -2.323 173.224 176.117 -0.949 0.000 1.147 48 I CA -1.845 59.125 61.300 -0.549 0.000 1.047 48 I CB 2.190 39.809 38.000 -0.634 0.000 1.244 48 I HN 0.400 nan 8.210 nan 0.000 0.429 49 P HA 0.034 nan 4.420 nan 0.000 0.246 49 P C -0.650 176.356 177.300 -0.490 0.000 1.675 49 P CA -0.008 62.865 63.100 -0.379 0.000 0.908 49 P CB -0.725 30.963 31.700 -0.021 0.000 1.890 50 Y N 0.571 120.621 120.300 -0.418 0.000 2.811 50 Y HA -0.100 4.450 4.550 0.000 0.000 0.334 50 Y C 2.187 177.883 175.900 -0.340 0.000 1.247 50 Y CA 0.668 58.580 58.100 -0.314 0.000 1.526 50 Y CB 0.063 38.290 38.460 -0.387 0.000 1.284 50 Y HN 0.329 nan 8.280 nan 0.000 0.586 51 H N 2.146 121.325 119.070 0.182 0.000 2.529 51 H HA -0.087 4.469 4.556 -0.000 0.000 0.277 51 H C 1.704 177.106 175.328 0.123 0.000 0.999 51 H CA 1.427 57.544 56.048 0.114 0.000 1.256 51 H CB 0.161 29.989 29.762 0.109 0.000 1.402 51 H HN 0.795 nan 8.280 nan 0.000 0.566 52 H N -0.892 118.260 119.070 0.136 0.000 2.539 52 H HA 0.189 4.745 4.556 -0.000 0.000 0.267 52 H C 0.578 175.925 175.328 0.032 0.000 0.982 52 H CA 0.002 56.089 56.048 0.064 0.000 1.146 52 H CB 0.143 29.915 29.762 0.017 0.000 1.382 52 H HN 0.144 nan 8.280 nan 0.000 0.577 53 L N 0.082 121.153 121.223 -0.254 0.000 2.260 53 L HA 0.389 4.729 4.340 -0.000 0.000 0.265 53 L C 0.524 177.345 176.870 -0.082 0.000 1.015 53 L CA -1.585 53.133 54.840 -0.203 0.000 0.826 53 L CB 0.959 42.821 42.059 -0.328 0.000 1.373 53 L HN -0.075 nan 8.230 nan 0.000 0.450 54 R N 0.712 121.191 120.500 -0.035 0.000 3.301 54 R HA -0.156 4.184 4.340 -0.000 0.000 0.249 54 R C -0.500 175.816 176.300 0.026 0.000 0.964 54 R CA 0.291 56.404 56.100 0.021 0.000 0.653 54 R CB -1.938 28.369 30.300 0.011 0.000 1.043 54 R HN 0.265 nan 8.270 nan 0.000 0.454 55 I N 0.794 121.388 120.570 0.039 0.000 2.813 55 I HA 0.006 4.176 4.170 -0.000 0.000 0.287 55 I C 0.881 176.977 176.117 -0.034 0.000 1.196 55 I CA 0.619 61.933 61.300 0.023 0.000 1.421 55 I CB 0.507 38.533 38.000 0.044 0.000 1.365 55 I HN 0.197 nan 8.210 nan 0.000 0.591 56 R N 3.991 124.450 120.500 -0.069 0.000 2.797 56 R HA 0.182 4.522 4.340 -0.000 0.000 0.274 56 R C 0.500 176.727 176.300 -0.123 0.000 1.652 56 R CA -0.206 55.795 56.100 -0.164 0.000 1.175 56 R CB 1.049 31.248 30.300 -0.168 0.000 1.283 56 R HN 0.766 nan 8.270 nan 0.000 0.513 57 T N -2.143 112.337 114.554 -0.122 0.000 3.015 57 T HA 0.200 4.550 4.350 -0.000 0.000 0.250 57 T C 0.591 175.229 174.700 -0.103 0.000 1.057 57 T CA 0.206 62.258 62.100 -0.081 0.000 1.066 57 T CB 0.953 69.796 68.868 -0.041 0.000 0.959 57 T HN 0.311 nan 8.240 nan 0.000 0.488 58 K N 1.762 122.063 120.400 -0.164 0.000 2.571 58 K HA 0.409 4.729 4.320 -0.000 0.000 0.252 58 K C -3.185 173.232 176.600 -0.304 0.000 0.956 58 K CA -1.586 54.600 56.287 -0.169 0.000 0.822 58 K CB 1.831 34.270 32.500 -0.102 0.000 1.286 58 K HN -0.111 nan 8.250 nan 0.000 0.439 59 P HA 0.022 nan 4.420 nan 0.000 0.265 59 P C -0.480 176.575 177.300 -0.408 0.000 1.193 59 P CA 0.191 63.055 63.100 -0.393 0.000 0.765 59 P CB 0.200 31.762 31.700 -0.230 0.000 0.823 60 F N 0.539 120.227 119.950 -0.435 0.000 2.628 60 F HA -0.074 4.453 4.527 -0.000 0.000 0.362 60 F C 1.913 177.305 175.800 -0.680 0.000 1.148 60 F CA 0.102 57.588 58.000 -0.857 0.000 1.352 60 F CB -0.018 38.017 39.000 -1.608 0.000 1.081 60 F HN 0.282 nan 8.300 nan 0.000 0.605 61 S N 1.499 117.051 115.700 -0.247 0.000 2.720 61 S HA -0.025 4.445 4.470 -0.000 0.000 0.222 61 S C -0.608 174.132 174.600 0.233 0.000 0.958 61 S CA -0.069 58.172 58.200 0.068 0.000 0.943 61 S CB -0.717 62.613 63.200 0.216 0.000 0.779 61 S HN 0.589 nan 8.310 nan 0.000 0.526 62 W N -1.195 120.194 121.300 0.148 0.000 3.029 62 W HA 0.731 5.391 4.660 -0.000 0.000 0.339 62 W C 0.551 177.093 176.519 0.039 0.000 1.198 62 W CA -0.579 56.806 57.345 0.068 0.000 1.148 62 W CB -0.088 29.391 29.460 0.032 0.000 1.451 62 W HN 0.131 nan 8.180 nan 0.000 0.564 63 G N 1.912 110.844 108.800 0.220 0.000 2.614 63 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.303 63 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.303 63 G C 0.524 175.420 174.900 -0.007 0.000 1.270 63 G CA 1.301 46.441 45.100 0.067 0.000 0.988 63 G HN 1.232 nan 8.290 nan 0.000 0.551 64 D N 1.412 121.788 120.400 -0.040 0.000 2.340 64 D HA 0.333 4.973 4.640 -0.000 0.000 0.220 64 D C 1.790 178.074 176.300 -0.026 0.000 1.039 64 D CA 1.164 55.149 54.000 -0.024 0.000 0.866 64 D CB -0.491 40.305 40.800 -0.007 0.000 0.913 64 D HN 2.216 nan 8.370 nan 0.000 0.523 65 G N 0.997 109.757 108.800 -0.066 0.000 2.148 65 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.254 65 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.254 65 G C 0.793 175.627 174.900 -0.110 0.000 0.981 65 G CA 0.490 45.503 45.100 -0.145 0.000 0.670 65 G HN 0.517 nan 8.290 nan 0.000 0.528 66 N N -0.835 117.913 118.700 0.079 0.000 2.166 66 N HA 0.191 4.931 4.740 -0.000 0.000 0.213 66 N C 0.135 175.755 175.510 0.183 0.000 1.222 66 N CA -0.004 53.090 53.050 0.074 0.000 0.900 66 N CB 0.506 39.003 38.487 0.016 0.000 1.055 66 N HN 0.488 nan 8.380 nan 0.000 0.515 67 H N -0.376 118.769 119.070 0.125 0.000 2.459 67 H HA 0.291 4.847 4.556 -0.000 0.000 0.332 67 H C 0.175 175.676 175.328 0.288 0.000 1.094 67 H CA -0.735 55.330 56.048 0.029 0.000 1.224 67 H CB 1.122 30.705 29.762 -0.298 0.000 1.449 67 H HN 0.033 nan 8.280 nan 0.000 0.484 68 T N -0.497 114.283 114.554 0.376 0.000 2.855 68 T HA -0.072 4.278 4.350 -0.000 0.000 0.314 68 T C 1.427 176.330 174.700 0.339 0.000 1.077 68 T CA -0.402 61.806 62.100 0.179 0.000 1.095 68 T CB 0.413 69.431 68.868 0.250 0.000 0.987 68 T HN 0.526 nan 8.240 nan 0.000 0.546 69 F N 0.911 120.902 119.950 0.069 0.000 2.115 69 F HA -0.020 4.507 4.527 0.000 0.000 0.300 69 F C 1.255 176.791 175.800 -0.439 0.000 1.092 69 F CA 1.443 59.140 58.000 -0.505 0.000 1.245 69 F CB -0.178 38.333 39.000 -0.815 0.000 0.995 69 F HN 0.588 nan 8.300 nan 0.000 0.481 70 F N -1.090 118.928 119.950 0.114 0.000 2.923 70 F HA 0.178 4.705 4.527 -0.000 0.000 0.314 70 F C 0.167 176.032 175.800 0.109 0.000 1.196 70 F CA -0.617 57.426 58.000 0.073 0.000 1.320 70 F CB -1.024 38.040 39.000 0.107 0.000 0.953 70 F HN -0.166 nan 8.300 nan 0.000 0.505 71 H N 1.719 120.886 119.070 0.161 0.000 3.192 71 H HA -0.046 4.510 4.556 -0.000 0.000 0.295 71 H C 0.136 175.550 175.328 0.143 0.000 0.943 71 H CA 0.522 56.672 56.048 0.171 0.000 1.416 71 H CB 0.292 30.186 29.762 0.221 0.000 1.434 71 H HN 0.164 nan 8.280 nan 0.000 0.565 72 N N 6.227 124.777 118.700 -0.250 0.000 2.518 72 N HA 0.192 4.932 4.740 -0.000 0.000 0.254 72 N C -2.202 173.094 175.510 -0.356 0.000 0.979 72 N CA -2.484 50.457 53.050 -0.182 0.000 0.930 72 N CB 1.674 40.127 38.487 -0.056 0.000 1.152 72 N HN 0.395 nan 8.380 nan 0.000 0.505 73 P HA -0.127 nan 4.420 nan 0.000 0.215 73 P C 1.380 178.681 177.300 0.001 0.000 1.153 73 P CA 0.850 63.891 63.100 -0.098 0.000 0.853 73 P CB 0.351 32.093 31.700 0.071 0.000 0.788 74 R N 0.305 120.786 120.500 -0.031 0.000 2.117 74 R HA -0.122 4.218 4.340 -0.000 0.000 0.243 74 R C 1.554 177.852 176.300 -0.003 0.000 1.143 74 R CA 2.275 58.348 56.100 -0.044 0.000 0.968 74 R CB -0.728 29.510 30.300 -0.104 0.000 0.863 74 R HN 0.239 nan 8.270 nan 0.000 0.444 75 V N -4.145 115.796 119.914 0.045 0.000 3.485 75 V HA 0.297 4.417 4.120 -0.000 0.000 0.280 75 V C -0.271 175.966 176.094 0.239 0.000 1.495 75 V CA -0.260 62.135 62.300 0.158 0.000 1.018 75 V CB 0.079 31.945 31.823 0.073 0.000 0.818 75 V HN 0.036 nan 8.190 nan 0.000 0.436 76 N N 3.906 122.666 118.700 0.100 0.000 2.546 76 N HA 0.485 5.225 4.740 -0.000 0.000 0.238 76 N C -2.862 172.672 175.510 0.040 0.000 0.984 76 N CA -1.283 51.793 53.050 0.044 0.000 0.935 76 N CB 1.660 40.136 38.487 -0.018 0.000 1.122 76 N HN 0.371 nan 8.380 nan 0.000 0.510 77 P HA 0.108 nan 4.420 nan 0.000 0.274 77 P C -0.266 177.056 177.300 0.037 0.000 1.231 77 P CA -0.253 62.729 63.100 -0.196 0.000 0.790 77 P CB 1.445 32.864 31.700 -0.469 0.000 0.951 78 L N 2.857 124.086 121.223 0.009 0.000 2.490 78 L HA 0.216 4.556 4.340 -0.000 0.000 0.245 78 L C -1.060 175.852 176.870 0.071 0.000 1.185 78 L CA -1.991 52.846 54.840 -0.004 0.000 0.813 78 L CB -0.060 41.932 42.059 -0.111 0.000 1.233 78 L HN 0.201 nan 8.230 nan 0.000 0.489 79 P HA -0.131 nan 4.420 nan 0.000 0.219 79 P C 0.881 178.247 177.300 0.111 0.000 1.146 79 P CA 1.202 64.352 63.100 0.083 0.000 0.808 79 P CB 0.029 31.737 31.700 0.013 0.000 0.779 80 T N -4.901 109.617 114.554 -0.059 0.000 3.186 80 T HA 0.551 4.901 4.350 -0.000 0.000 0.257 80 T C 0.715 175.046 174.700 -0.615 0.000 1.029 80 T CA -0.045 61.930 62.100 -0.208 0.000 0.916 80 T CB -0.391 68.393 68.868 -0.140 0.000 1.041 80 T HN 0.264 nan 8.240 nan 0.000 0.562 81 G N 0.592 108.737 108.800 -1.091 0.000 2.541 81 G HA2 0.000 3.960 3.960 -0.000 0.000 0.686 81 G HA3 0.000 3.960 3.960 -0.000 0.000 0.686 81 G C -0.772 173.783 174.900 -0.575 0.000 1.286 81 G CA -1.104 42.997 45.100 -1.665 0.000 0.894 81 G HN 0.289 nan 8.290 nan 0.000 0.575 82 Y N 0.702 120.848 120.300 -0.257 0.000 2.452 82 Y HA 0.323 4.873 4.550 0.000 0.000 0.355 82 Y C 1.702 177.571 175.900 -0.051 0.000 1.266 82 Y CA 0.992 59.061 58.100 -0.051 0.000 1.514 82 Y CB 0.334 38.792 38.460 -0.003 0.000 1.363 82 Y HN 0.611 nan 8.280 nan 0.000 0.677 83 E N 0.236 120.560 120.200 0.206 0.000 2.239 83 E HA 0.248 4.598 4.350 -0.000 0.000 0.261 83 E C -0.448 176.209 176.600 0.095 0.000 1.016 83 E CA -1.144 55.334 56.400 0.131 0.000 0.882 83 E CB 1.010 30.817 29.700 0.179 0.000 1.190 83 E HN 0.350 nan 8.360 nan 0.000 0.415 84 K N 0.000 120.442 120.400 0.069 0.000 2.780 84 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 84 K CA 0.000 56.313 56.287 0.044 0.000 0.838 84 K CB 0.000 32.522 32.500 0.037 0.000 1.064 84 K HN 0.000 nan 8.250 nan 0.000 0.543