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 2eik_1_I DATA FIRST_RESID 2 DATA SEQUENCE TALAKPQMRG LLARRLRFHI VGAFMVSLGF ATFYKFAVAE KRKKAYADFY DATA SEQUENCE RNYDSMKDFE EMRKAGIFQS AK 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 T HA 0.000 nan 4.350 nan 0.000 0.000 2 T C 0.000 174.699 174.700 -0.002 0.000 0.000 2 T CA 0.000 62.099 62.100 -0.002 0.000 0.000 2 T CB 0.000 68.867 68.868 -0.002 0.000 0.000 3 A N 1.680 124.499 122.820 -0.002 0.000 2.292 3 A HA 0.852 5.172 4.320 0.000 0.000 0.265 3 A C -0.552 177.031 177.584 -0.003 0.000 1.133 3 A CA -0.283 51.752 52.037 -0.002 0.000 0.807 3 A CB 0.109 19.108 19.000 -0.002 0.000 1.102 3 A HN 0.714 nan 8.150 nan 0.000 0.502 4 L N -0.366 120.855 121.223 -0.003 0.000 2.365 4 L HA 0.612 4.952 4.340 0.000 0.000 0.273 4 L C 0.494 177.362 176.870 -0.004 0.000 1.000 4 L CA -0.633 54.205 54.840 -0.004 0.000 0.819 4 L CB 1.865 43.922 42.059 -0.004 0.000 1.284 4 L HN 0.809 nan 8.230 nan 0.000 0.418 5 A N 2.548 125.365 122.820 -0.004 0.000 2.351 5 A HA 0.267 4.587 4.320 0.000 0.000 0.257 5 A C -0.066 177.516 177.584 -0.005 0.000 1.087 5 A CA -0.321 51.714 52.037 -0.004 0.000 0.798 5 A CB 0.378 19.375 19.000 -0.004 0.000 1.033 5 A HN 0.727 nan 8.150 nan 0.000 0.488 6 K N 2.457 122.854 120.400 -0.004 0.000 2.412 6 K HA 0.242 4.562 4.320 0.000 0.000 0.284 6 K C -1.910 174.687 176.600 -0.005 0.000 1.046 6 K CA -0.947 55.337 56.287 -0.004 0.000 0.999 6 K CB 0.261 32.759 32.500 -0.004 0.000 0.941 6 K HN 0.646 nan 8.250 nan 0.000 0.474 7 P HA 0.102 nan 4.420 nan 0.000 0.287 7 P C -1.026 176.270 177.300 -0.008 0.000 1.296 7 P CA -0.707 62.388 63.100 -0.008 0.000 0.811 7 P CB 0.665 32.359 31.700 -0.010 0.000 1.211 8 Q N 0.431 120.226 119.800 -0.009 0.000 2.289 8 Q HA 0.133 4.473 4.340 0.000 0.000 0.273 8 Q C 0.313 176.309 176.000 -0.007 0.000 1.029 8 Q CA 0.727 56.526 55.803 -0.008 0.000 0.896 8 Q CB 0.840 29.571 28.738 -0.011 0.000 1.182 8 Q HN 0.443 nan 8.270 nan 0.000 0.385 9 M N 2.759 122.356 119.600 -0.005 0.000 2.279 9 M HA 0.188 4.668 4.480 0.000 0.000 0.306 9 M C -0.082 176.217 176.300 -0.002 0.000 0.965 9 M CA 0.245 55.542 55.300 -0.004 0.000 1.038 9 M CB 0.866 33.464 32.600 -0.004 0.000 1.636 9 M HN 0.234 nan 8.290 nan 0.000 0.574 10 R N -0.113 120.386 120.500 -0.001 0.000 2.778 10 R HA 0.644 4.984 4.340 0.000 0.000 0.277 10 R C 0.657 176.958 176.300 0.003 0.000 0.977 10 R CA -0.472 55.629 56.100 0.001 0.000 0.950 10 R CB 0.939 31.240 30.300 0.001 0.000 1.165 10 R HN 0.201 nan 8.270 nan 0.000 0.474 11 G N 1.420 110.223 108.800 0.005 0.000 2.305 11 G HA2 -0.271 3.689 3.960 0.000 0.000 0.287 11 G HA3 -0.271 3.689 3.960 0.000 0.000 0.287 11 G C 0.528 175.435 174.900 0.011 0.000 1.036 11 G CA 0.363 45.468 45.100 0.009 0.000 0.887 11 G HN 0.584 nan 8.290 nan 0.000 0.505 12 L N -1.373 119.855 121.223 0.008 0.000 2.093 12 L HA 0.003 4.343 4.340 0.000 0.000 0.208 12 L C 2.824 179.705 176.870 0.017 0.000 1.085 12 L CA 1.485 56.329 54.840 0.007 0.000 0.755 12 L CB -0.333 41.726 42.059 0.000 0.000 0.904 12 L HN 0.424 nan 8.230 nan 0.000 0.435 13 L N -0.114 121.120 121.223 0.018 0.000 2.056 13 L HA -0.096 4.244 4.340 0.000 0.000 0.207 13 L C 2.630 179.524 176.870 0.040 0.000 1.078 13 L CA 1.793 56.649 54.840 0.026 0.000 0.749 13 L CB -0.481 41.588 42.059 0.018 0.000 0.901 13 L HN 0.127 nan 8.230 nan 0.000 0.433 14 A N -0.241 122.599 122.820 0.034 0.000 1.933 14 A HA -0.224 4.096 4.320 0.000 0.000 0.218 14 A C 2.507 180.125 177.584 0.056 0.000 1.175 14 A CA 1.665 53.725 52.037 0.039 0.000 0.628 14 A CB -0.711 18.305 19.000 0.027 0.000 0.814 14 A HN 0.481 nan 8.150 nan 0.000 0.444 15 R N 0.165 120.695 120.500 0.051 0.000 2.073 15 R HA -0.139 4.201 4.340 0.000 0.000 0.234 15 R C 2.328 178.691 176.300 0.105 0.000 1.134 15 R CA 1.893 58.030 56.100 0.061 0.000 0.952 15 R CB -0.562 29.756 30.300 0.030 0.000 0.850 15 R HN 0.582 nan 8.270 nan 0.000 0.433 16 R N 0.500 121.062 120.500 0.102 0.000 2.096 16 R HA -0.147 4.193 4.340 0.000 0.000 0.235 16 R C 2.428 178.900 176.300 0.286 0.000 1.127 16 R CA 1.403 57.614 56.100 0.185 0.000 0.968 16 R CB -0.337 30.047 30.300 0.139 0.000 0.861 16 R HN 0.264 nan 8.270 nan 0.000 0.440 17 L N 1.309 122.636 121.223 0.174 0.000 2.027 17 L HA -0.141 4.199 4.340 0.000 0.000 0.206 17 L C 2.599 179.563 176.870 0.156 0.000 1.074 17 L CA 1.821 56.753 54.840 0.152 0.000 0.745 17 L CB -0.604 41.506 42.059 0.084 0.000 0.898 17 L HN 0.108 nan 8.230 nan 0.000 0.433 18 R N -1.295 119.281 120.500 0.126 0.000 2.083 18 R HA -0.270 4.070 4.340 0.000 0.000 0.237 18 R C 2.405 178.766 176.300 0.103 0.000 1.137 18 R CA 2.229 58.384 56.100 0.093 0.000 0.951 18 R CB -0.727 29.619 30.300 0.077 0.000 0.851 18 R HN 0.444 nan 8.270 nan 0.000 0.434 19 F N 0.735 120.683 119.950 -0.004 0.000 2.095 19 F HA -0.220 4.307 4.527 0.000 0.000 0.298 19 F C 1.864 177.591 175.800 -0.121 0.000 1.104 19 F CA 2.234 60.182 58.000 -0.087 0.000 1.232 19 F CB -0.191 38.715 39.000 -0.157 0.000 0.987 19 F HN 0.193 nan 8.300 nan 0.000 0.475 20 H N -0.947 118.223 119.070 0.167 0.000 2.502 20 H HA -0.017 4.539 4.556 0.000 0.000 0.283 20 H C 2.166 177.499 175.328 0.008 0.000 1.015 20 H CA 1.010 57.101 56.048 0.072 0.000 1.298 20 H CB 0.055 29.905 29.762 0.146 0.000 1.411 20 H HN 0.183 nan 8.280 nan 0.000 0.556 21 I N 0.012 120.650 120.570 0.113 0.000 2.286 21 I HA -0.181 3.989 4.170 0.000 0.000 0.245 21 I C 2.099 178.245 176.117 0.049 0.000 1.104 21 I CA 0.874 62.217 61.300 0.072 0.000 1.397 21 I CB -0.674 37.353 38.000 0.046 0.000 1.072 21 I HN 0.143 nan 8.210 nan 0.000 0.417 22 V N 1.131 121.035 119.914 -0.018 0.000 2.407 22 V HA -0.178 3.942 4.120 0.000 0.000 0.248 22 V C 2.643 178.732 176.094 -0.008 0.000 1.055 22 V CA 1.926 64.213 62.300 -0.022 0.000 1.049 22 V CB -1.394 30.361 31.823 -0.114 0.000 0.662 22 V HN 0.497 nan 8.190 nan 0.000 0.455 23 G N -0.394 108.320 108.800 -0.143 0.000 2.418 23 G HA2 -0.187 3.773 3.960 0.000 0.000 0.217 23 G HA3 -0.187 3.773 3.960 0.000 0.000 0.217 23 G C 1.767 176.665 174.900 -0.004 0.000 1.158 23 G CA 0.981 46.002 45.100 -0.133 0.000 0.771 23 G HN 0.598 nan 8.290 nan 0.000 0.545 24 A N 0.440 123.290 122.820 0.051 0.000 1.933 24 A HA 0.059 4.379 4.320 0.000 0.000 0.218 24 A C 2.150 179.786 177.584 0.087 0.000 1.175 24 A CA 1.593 53.669 52.037 0.065 0.000 0.628 24 A CB -0.541 18.505 19.000 0.076 0.000 0.814 24 A HN 0.437 nan 8.150 nan 0.000 0.444 25 F N 0.379 120.317 119.950 -0.020 0.000 2.102 25 F HA -0.202 4.325 4.527 0.000 0.000 0.298 25 F C 2.187 177.984 175.800 -0.004 0.000 1.105 25 F CA 1.990 59.984 58.000 -0.010 0.000 1.239 25 F CB -0.232 38.755 39.000 -0.021 0.000 0.991 25 F HN 0.098 nan 8.300 nan 0.000 0.474 26 M N 0.033 119.576 119.600 -0.095 0.000 2.117 26 M HA -0.146 4.334 4.480 0.000 0.000 0.262 26 M C 2.250 178.457 176.300 -0.155 0.000 1.065 26 M CA 1.252 56.440 55.300 -0.187 0.000 1.114 26 M CB -1.579 30.988 32.600 -0.056 0.000 1.361 26 M HN 0.100 nan 8.290 nan 0.000 0.408 27 V N -0.232 119.637 119.914 -0.075 0.000 2.515 27 V HA -0.195 3.925 4.120 0.000 0.000 0.250 27 V C 2.459 178.555 176.094 0.004 0.000 1.058 27 V CA 1.618 63.902 62.300 -0.028 0.000 1.064 27 V CB -0.861 30.956 31.823 -0.010 0.000 0.675 27 V HN 0.426 nan 8.190 nan 0.000 0.461 28 S N 0.097 115.772 115.700 -0.042 0.000 2.368 28 S HA -0.120 4.350 4.470 0.000 0.000 0.224 28 S C 1.877 176.487 174.600 0.016 0.000 1.029 28 S CA 1.243 59.451 58.200 0.013 0.000 0.988 28 S CB -0.308 62.871 63.200 -0.034 0.000 0.838 28 S HN 0.355 nan 8.310 nan 0.000 0.462 29 L N 1.619 122.732 121.223 -0.183 0.000 2.046 29 L HA 0.024 4.364 4.340 0.000 0.000 0.208 29 L C 2.549 179.383 176.870 -0.060 0.000 1.077 29 L CA 1.706 56.433 54.840 -0.190 0.000 0.747 29 L CB -1.428 40.408 42.059 -0.372 0.000 0.896 29 L HN 0.390 nan 8.230 nan 0.000 0.432 30 G N -1.674 107.107 108.800 -0.032 0.000 2.422 30 G HA2 -0.337 3.623 3.960 0.000 0.000 0.218 30 G HA3 -0.337 3.623 3.960 0.000 0.000 0.218 30 G C 1.650 176.621 174.900 0.117 0.000 1.146 30 G CA 0.796 45.909 45.100 0.021 0.000 0.769 30 G HN 0.408 nan 8.290 nan 0.000 0.547 31 F N 2.140 122.114 119.950 0.040 0.000 2.128 31 F HA 0.214 4.741 4.527 0.000 0.000 0.295 31 F C 2.790 178.718 175.800 0.215 0.000 1.100 31 F CA 1.312 59.400 58.000 0.147 0.000 1.260 31 F CB -0.220 38.830 39.000 0.084 0.000 1.009 31 F HN 0.218 nan 8.300 nan 0.000 0.476 32 A N 0.156 122.969 122.820 -0.011 0.000 1.884 32 A HA -0.258 4.062 4.320 0.000 0.000 0.219 32 A C 2.189 179.714 177.584 -0.098 0.000 1.197 32 A CA 2.684 54.658 52.037 -0.105 0.000 0.637 32 A CB -1.601 17.402 19.000 0.005 0.000 0.827 32 A HN 0.478 nan 8.150 nan 0.000 0.450 33 T N -0.955 113.579 114.554 -0.033 0.000 2.684 33 T HA -0.172 4.178 4.350 0.000 0.000 0.267 33 T C 1.599 176.304 174.700 0.009 0.000 1.036 33 T CA 1.763 63.854 62.100 -0.014 0.000 1.148 33 T CB -0.419 68.437 68.868 -0.019 0.000 0.863 33 T HN 0.547 nan 8.240 nan 0.000 0.436 34 F N 0.547 120.429 119.950 -0.112 0.000 2.146 34 F HA -0.081 4.446 4.527 0.000 0.000 0.298 34 F C 2.120 177.931 175.800 0.018 0.000 1.096 34 F CA 0.874 58.850 58.000 -0.039 0.000 1.275 34 F CB -0.564 38.418 39.000 -0.030 0.000 1.008 34 F HN 0.185 nan 8.300 nan 0.000 0.480 35 Y N 1.472 121.462 120.300 -0.516 0.000 2.145 35 Y HA -0.088 4.462 4.550 0.000 0.000 0.286 35 Y C 1.600 177.296 175.900 -0.340 0.000 1.145 35 Y CA 1.744 59.499 58.100 -0.575 0.000 1.148 35 Y CB -0.409 37.645 38.460 -0.676 0.000 0.981 35 Y HN -0.082 nan 8.280 nan 0.000 0.507 36 K N -0.131 120.254 120.400 -0.024 0.000 3.277 36 K HA 0.012 4.332 4.320 0.000 0.000 0.291 36 K C -0.306 176.295 176.600 0.002 0.000 0.994 36 K CA 0.466 56.752 56.287 -0.003 0.000 1.147 36 K CB -0.476 32.049 32.500 0.040 0.000 1.185 36 K HN 0.476 nan 8.250 nan 0.000 0.422 37 F N -2.302 117.463 119.950 -0.308 0.000 1.919 37 F HA 0.183 4.710 4.527 0.000 0.000 0.298 37 F C 1.235 176.819 175.800 -0.360 0.000 1.024 37 F CA 0.111 57.948 58.000 -0.272 0.000 1.207 37 F CB -0.137 38.730 39.000 -0.223 0.000 1.517 37 F HN -0.089 nan 8.300 nan 0.000 0.549 38 A N 0.286 122.646 122.820 -0.767 0.000 2.167 38 A HA 0.375 4.695 4.320 0.000 0.000 0.214 38 A C 1.256 178.436 177.584 -0.672 0.000 1.151 38 A CA 1.907 53.409 52.037 -0.892 0.000 0.735 38 A CB -0.460 17.970 19.000 -0.951 0.000 0.802 38 A HN 0.308 nan 8.150 nan 0.000 0.467 39 V N -2.356 117.142 119.914 -0.693 0.000 3.442 39 V HA 0.184 4.304 4.120 0.000 0.000 0.205 39 V C 2.589 178.428 176.094 -0.425 0.000 1.320 39 V CA 0.621 62.546 62.300 -0.624 0.000 1.306 39 V CB -0.841 30.342 31.823 -1.067 0.000 1.267 39 V HN 0.356 nan 8.190 nan 0.000 0.538 40 A N 0.190 122.770 122.820 -0.400 0.000 1.851 40 A HA -0.198 4.122 4.320 0.000 0.000 0.216 40 A C 2.030 179.537 177.584 -0.128 0.000 1.195 40 A CA 2.058 53.997 52.037 -0.164 0.000 0.622 40 A CB -0.554 18.420 19.000 -0.043 0.000 0.831 40 A HN 0.490 nan 8.150 nan 0.000 0.444 41 E N -0.314 119.803 120.200 -0.139 0.000 2.110 41 E HA -0.178 4.172 4.350 0.000 0.000 0.193 41 E C 1.995 178.517 176.600 -0.130 0.000 0.988 41 E CA 1.257 57.596 56.400 -0.102 0.000 0.804 41 E CB -0.316 29.342 29.700 -0.069 0.000 0.745 41 E HN 0.686 nan 8.360 nan 0.000 0.458 42 K N 0.788 121.054 120.400 -0.224 0.000 2.063 42 K HA -0.211 4.109 4.320 0.000 0.000 0.208 42 K C 2.252 178.790 176.600 -0.104 0.000 1.048 42 K CA 1.497 57.656 56.287 -0.213 0.000 0.928 42 K CB 0.011 32.329 32.500 -0.303 0.000 0.713 42 K HN -0.130 nan 8.250 nan 0.000 0.442 43 R N 1.084 121.538 120.500 -0.077 0.000 2.073 43 R HA -0.087 4.253 4.340 0.000 0.000 0.234 43 R C 1.993 178.377 176.300 0.139 0.000 1.134 43 R CA 1.835 57.961 56.100 0.043 0.000 0.952 43 R CB 0.013 30.317 30.300 0.007 0.000 0.850 43 R HN 0.111 nan 8.270 nan 0.000 0.433 44 K N 0.029 120.460 120.400 0.052 0.000 2.057 44 K HA -0.179 4.141 4.320 0.000 0.000 0.207 44 K C 2.111 178.771 176.600 0.101 0.000 1.049 44 K CA 1.712 58.043 56.287 0.072 0.000 0.931 44 K CB -0.114 32.398 32.500 0.021 0.000 0.714 44 K HN 0.114 nan 8.250 nan 0.000 0.440 45 K N 0.834 121.262 120.400 0.046 0.000 2.103 45 K HA -0.074 4.246 4.320 0.000 0.000 0.204 45 K C 2.099 178.725 176.600 0.045 0.000 1.052 45 K CA 1.033 57.341 56.287 0.036 0.000 0.945 45 K CB -0.046 32.449 32.500 -0.009 0.000 0.722 45 K HN 0.119 nan 8.250 nan 0.000 0.443 46 A N 0.243 123.078 122.820 0.025 0.000 1.883 46 A HA -0.174 4.146 4.320 0.000 0.000 0.217 46 A C 1.926 179.472 177.584 -0.062 0.000 1.186 46 A CA 1.395 53.407 52.037 -0.042 0.000 0.624 46 A CB -0.887 18.050 19.000 -0.106 0.000 0.822 46 A HN 0.428 nan 8.150 nan 0.000 0.444 47 Y N -0.287 120.031 120.300 0.030 0.000 2.200 47 Y HA -0.031 4.519 4.550 0.000 0.000 0.290 47 Y C 2.935 178.967 175.900 0.220 0.000 1.137 47 Y CA 1.056 59.221 58.100 0.110 0.000 1.163 47 Y CB -0.440 38.080 38.460 0.101 0.000 0.988 47 Y HN 0.330 nan 8.280 nan 0.000 0.518 48 A N 0.052 123.039 122.820 0.279 0.000 1.877 48 A HA -0.189 4.131 4.320 0.000 0.000 0.216 48 A C 1.855 179.539 177.584 0.167 0.000 1.186 48 A CA 2.054 54.219 52.037 0.213 0.000 0.620 48 A CB -0.733 18.348 19.000 0.135 0.000 0.822 48 A HN 0.349 nan 8.150 nan 0.000 0.443 49 D N -1.113 119.354 120.400 0.110 0.000 2.117 49 D HA -0.131 4.509 4.640 0.000 0.000 0.197 49 D C 1.612 177.944 176.300 0.052 0.000 0.987 49 D CA 1.217 55.255 54.000 0.063 0.000 0.829 49 D CB -0.458 40.359 40.800 0.029 0.000 0.961 49 D HN 0.473 nan 8.370 nan 0.000 0.460 50 F N 0.146 120.022 119.950 -0.123 0.000 2.075 50 F HA -0.238 4.289 4.527 0.000 0.000 0.297 50 F C 1.928 177.581 175.800 -0.245 0.000 1.113 50 F CA 1.478 59.318 58.000 -0.266 0.000 1.218 50 F CB -0.365 38.324 39.000 -0.518 0.000 0.984 50 F HN -0.016 nan 8.300 nan 0.000 0.472 51 Y N -0.276 120.128 120.300 0.173 0.000 2.546 51 Y HA 0.002 4.552 4.550 0.000 0.000 0.287 51 Y C 2.425 178.386 175.900 0.103 0.000 1.158 51 Y CA 0.545 58.728 58.100 0.137 0.000 1.307 51 Y CB -0.382 38.192 38.460 0.189 0.000 1.036 51 Y HN 0.019 nan 8.280 nan 0.000 0.532 52 R N 0.992 121.595 120.500 0.170 0.000 2.094 52 R HA -0.153 4.187 4.340 0.000 0.000 0.239 52 R C 0.305 176.654 176.300 0.080 0.000 1.137 52 R CA 1.959 58.125 56.100 0.111 0.000 0.943 52 R CB -0.045 30.294 30.300 0.064 0.000 0.850 52 R HN 0.187 nan 8.270 nan 0.000 0.433 53 N N -0.428 118.294 118.700 0.036 0.000 2.553 53 N HA -0.016 4.724 4.740 0.000 0.000 0.298 53 N C -1.568 173.938 175.510 -0.008 0.000 1.596 53 N CA -0.258 52.798 53.050 0.010 0.000 0.910 53 N CB 0.814 39.289 38.487 -0.020 0.000 1.336 53 N HN 0.154 nan 8.380 nan 0.000 0.497 54 Y N 1.901 122.136 120.300 -0.108 0.000 2.402 54 Y HA 0.190 4.740 4.550 0.000 0.000 0.333 54 Y C -0.192 175.683 175.900 -0.042 0.000 1.076 54 Y CA -0.447 57.554 58.100 -0.164 0.000 1.299 54 Y CB 0.583 38.965 38.460 -0.130 0.000 1.197 54 Y HN -0.013 nan 8.280 nan 0.000 0.517 55 D N 3.642 123.649 120.400 -0.654 0.000 2.461 55 D HA 0.148 4.788 4.640 0.000 0.000 0.240 55 D C 0.617 176.466 176.300 -0.752 0.000 1.094 55 D CA -0.041 53.653 54.000 -0.510 0.000 0.868 55 D CB 1.078 41.730 40.800 -0.246 0.000 1.062 55 D HN 0.625 nan 8.370 nan 0.000 0.530 56 S N 3.587 118.873 115.700 -0.689 0.000 2.402 56 S HA -0.167 4.303 4.470 0.000 0.000 0.229 56 S C 1.829 176.392 174.600 -0.061 0.000 1.021 56 S CA 0.394 58.373 58.200 -0.368 0.000 0.974 56 S CB -0.114 63.069 63.200 -0.029 0.000 0.800 56 S HN 0.434 nan 8.310 nan 0.000 0.484 57 M N 1.858 121.428 119.600 -0.050 0.000 2.156 57 M HA 0.098 4.578 4.480 0.000 0.000 0.264 57 M C 2.300 178.663 176.300 0.106 0.000 1.067 57 M CA 1.475 56.819 55.300 0.074 0.000 1.131 57 M CB -1.056 31.563 32.600 0.032 0.000 1.368 57 M HN 0.483 nan 8.290 nan 0.000 0.416 58 K N 0.069 120.463 120.400 -0.010 0.000 2.057 58 K HA -0.221 4.099 4.320 0.000 0.000 0.207 58 K C 1.691 178.297 176.600 0.009 0.000 1.049 58 K CA 1.864 58.142 56.287 -0.016 0.000 0.931 58 K CB -0.115 32.344 32.500 -0.068 0.000 0.714 58 K HN 0.111 nan 8.250 nan 0.000 0.440 59 D N 0.081 120.484 120.400 0.005 0.000 2.097 59 D HA -0.214 4.426 4.640 0.000 0.000 0.195 59 D C 1.763 178.164 176.300 0.169 0.000 0.989 59 D CA 1.149 55.209 54.000 0.099 0.000 0.827 59 D CB -0.234 40.675 40.800 0.182 0.000 0.966 59 D HN 0.314 nan 8.370 nan 0.000 0.456 60 F N 0.971 120.986 119.950 0.108 0.000 2.102 60 F HA -0.149 4.378 4.527 0.000 0.000 0.298 60 F C 2.237 178.151 175.800 0.190 0.000 1.105 60 F CA 1.495 59.607 58.000 0.185 0.000 1.239 60 F CB -0.174 38.880 39.000 0.091 0.000 0.991 60 F HN -0.134 nan 8.300 nan 0.000 0.474 61 E N 0.795 120.893 120.200 -0.170 0.000 2.085 61 E HA -0.233 4.117 4.350 0.000 0.000 0.194 61 E C 2.041 178.513 176.600 -0.213 0.000 0.994 61 E CA 1.984 58.232 56.400 -0.254 0.000 0.801 61 E CB -0.288 29.391 29.700 -0.035 0.000 0.743 61 E HN 0.612 nan 8.360 nan 0.000 0.453 62 E N -0.708 119.425 120.200 -0.111 0.000 2.077 62 E HA -0.168 4.182 4.350 0.000 0.000 0.193 62 E C 2.116 178.645 176.600 -0.119 0.000 0.989 62 E CA 1.235 57.584 56.400 -0.085 0.000 0.800 62 E CB -0.136 29.542 29.700 -0.037 0.000 0.746 62 E HN 0.312 nan 8.360 nan 0.000 0.452 63 M N 0.038 119.563 119.600 -0.125 0.000 2.175 63 M HA -0.134 4.346 4.480 0.000 0.000 0.264 63 M C 2.467 178.588 176.300 -0.298 0.000 1.063 63 M CA 1.186 56.358 55.300 -0.213 0.000 1.119 63 M CB -0.132 32.376 32.600 -0.154 0.000 1.377 63 M HN -0.009 nan 8.290 nan 0.000 0.415 64 R N 0.957 121.317 120.500 -0.234 0.000 2.073 64 R HA -0.154 4.186 4.340 0.000 0.000 0.234 64 R C 1.962 178.195 176.300 -0.112 0.000 1.134 64 R CA 1.668 57.690 56.100 -0.130 0.000 0.952 64 R CB -0.034 30.018 30.300 -0.414 0.000 0.850 64 R HN 0.259 nan 8.270 nan 0.000 0.433 65 K N -0.224 120.097 120.400 -0.133 0.000 2.147 65 K HA -0.088 4.232 4.320 0.000 0.000 0.205 65 K C 1.898 178.449 176.600 -0.081 0.000 1.049 65 K CA 1.303 57.539 56.287 -0.085 0.000 0.936 65 K CB -0.063 32.391 32.500 -0.076 0.000 0.722 65 K HN 0.241 nan 8.250 nan 0.000 0.446 66 A N 0.449 123.203 122.820 -0.111 0.000 2.119 66 A HA 0.082 4.402 4.320 0.000 0.000 0.217 66 A C 1.448 178.965 177.584 -0.111 0.000 1.153 66 A CA 1.034 53.007 52.037 -0.108 0.000 0.692 66 A CB -0.465 18.457 19.000 -0.130 0.000 0.799 66 A HN 0.419 nan 8.150 nan 0.000 0.458 67 G N -0.126 108.604 108.800 -0.118 0.000 2.160 67 G HA2 -0.294 3.666 3.960 0.000 0.000 0.244 67 G HA3 -0.294 3.666 3.960 0.000 0.000 0.244 67 G C 0.724 175.546 174.900 -0.129 0.000 1.022 67 G CA 0.527 45.576 45.100 -0.085 0.000 0.741 67 G HN 1.293 nan 8.290 nan 0.000 0.508 68 I N -3.384 117.012 120.570 -0.289 0.000 2.761 68 I HA 0.405 4.575 4.170 0.000 0.000 0.261 68 I C 1.195 177.148 176.117 -0.273 0.000 1.198 68 I CA -0.093 60.999 61.300 -0.347 0.000 1.482 68 I CB -0.056 37.636 38.000 -0.513 0.000 1.100 68 I HN 0.090 nan 8.210 nan 0.000 0.445 69 F N 1.652 121.616 119.950 0.023 0.000 2.389 69 F HA 0.293 4.820 4.527 0.000 0.000 0.337 69 F C 1.611 177.438 175.800 0.045 0.000 1.112 69 F CA -0.421 57.611 58.000 0.054 0.000 1.192 69 F CB 0.932 39.993 39.000 0.102 0.000 1.185 69 F HN -0.082 nan 8.300 nan 0.000 0.552 70 Q N 0.613 120.582 119.800 0.282 0.000 2.297 70 Q HA -0.065 4.275 4.340 0.000 0.000 0.203 70 Q C 1.924 178.003 176.000 0.132 0.000 0.931 70 Q CA 1.168 57.065 55.803 0.156 0.000 0.885 70 Q CB 0.226 29.035 28.738 0.119 0.000 0.991 70 Q HN 0.801 nan 8.270 nan 0.000 0.498 71 S N -0.927 114.857 115.700 0.140 0.000 2.503 71 S HA 0.327 4.797 4.470 0.000 0.000 0.215 71 S C 0.579 175.226 174.600 0.078 0.000 1.003 71 S CA -0.064 58.180 58.200 0.074 0.000 0.910 71 S CB 0.760 63.970 63.200 0.018 0.000 0.790 71 S HN 0.166 nan 8.310 nan 0.000 0.514 72 A N 1.734 124.641 122.820 0.146 0.000 2.410 72 A HA 0.704 5.024 4.320 0.000 0.000 0.289 72 A C -0.233 177.477 177.584 0.210 0.000 1.200 72 A CA -0.789 51.357 52.037 0.181 0.000 0.751 72 A CB 0.991 20.150 19.000 0.265 0.000 1.161 72 A HN 0.102 nan 8.150 nan 0.000 0.459 73 K N 0.000 120.480 120.400 0.134 0.000 2.780 73 K HA 0.000 4.320 4.320 0.000 0.000 0.191 73 K CA 0.000 56.346 56.287 0.098 0.000 0.838 73 K CB 0.000 32.541 32.500 0.068 0.000 1.064 73 K HN 0.000 nan 8.250 nan 0.000 0.543