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 2eij_1_V 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 0.000 174.698 174.700 -0.003 0.000 0.000 2 T CA 0.000 62.098 62.100 -0.003 0.000 0.000 2 T CB 0.000 68.866 68.868 -0.003 0.000 0.000 3 A N 2.048 124.867 122.820 -0.003 0.000 2.327 3 A HA 0.809 5.129 4.320 0.000 0.000 0.255 3 A C -0.221 177.361 177.584 -0.004 0.000 1.099 3 A CA -0.421 51.614 52.037 -0.003 0.000 0.801 3 A CB 0.106 19.104 19.000 -0.003 0.000 1.062 3 A HN 0.762 nan 8.150 nan 0.000 0.496 4 L N 0.458 121.678 121.223 -0.004 0.000 2.325 4 L HA 0.593 4.933 4.340 0.000 0.000 0.278 4 L C 0.624 177.491 176.870 -0.005 0.000 1.023 4 L CA -0.570 54.267 54.840 -0.005 0.000 0.811 4 L CB 1.638 43.694 42.059 -0.005 0.000 1.249 4 L HN 0.791 nan 8.230 nan 0.000 0.431 5 A N 2.628 125.445 122.820 -0.006 0.000 2.316 5 A HA 0.285 4.605 4.320 0.000 0.000 0.284 5 A C -0.078 177.501 177.584 -0.007 0.000 1.115 5 A CA -0.524 51.509 52.037 -0.006 0.000 0.812 5 A CB 0.493 19.489 19.000 -0.007 0.000 1.064 5 A HN 0.745 nan 8.150 nan 0.000 0.489 6 K N 2.925 123.321 120.400 -0.007 0.000 2.395 6 K HA 0.180 4.500 4.320 0.000 0.000 0.283 6 K C -1.793 174.802 176.600 -0.008 0.000 1.068 6 K CA -0.842 55.441 56.287 -0.007 0.000 1.039 6 K CB 0.080 32.576 32.500 -0.006 0.000 0.924 6 K HN 0.623 nan 8.250 nan 0.000 0.468 7 P HA 0.085 nan 4.420 nan 0.000 0.279 7 P C -0.981 176.312 177.300 -0.011 0.000 1.276 7 P CA -0.644 62.449 63.100 -0.012 0.000 0.801 7 P CB 0.747 32.439 31.700 -0.012 0.000 1.127 8 Q N 0.583 120.375 119.800 -0.014 0.000 2.297 8 Q HA 0.160 4.500 4.340 0.000 0.000 0.267 8 Q C 0.408 176.401 176.000 -0.010 0.000 1.006 8 Q CA 0.542 56.337 55.803 -0.013 0.000 0.896 8 Q CB 1.065 29.794 28.738 -0.016 0.000 1.186 8 Q HN 0.470 nan 8.270 nan 0.000 0.392 9 M N 2.192 121.787 119.600 -0.007 0.000 2.292 9 M HA 0.206 4.686 4.480 0.000 0.000 0.286 9 M C 0.195 176.493 176.300 -0.003 0.000 1.002 9 M CA 0.243 55.540 55.300 -0.005 0.000 1.029 9 M CB 0.883 33.480 32.600 -0.005 0.000 1.537 9 M HN 0.211 nan 8.290 nan 0.000 0.543 10 R N 0.310 120.808 120.500 -0.003 0.000 2.668 10 R HA 0.540 4.880 4.340 0.000 0.000 0.279 10 R C 0.625 176.926 176.300 0.001 0.000 0.976 10 R CA -0.163 55.937 56.100 -0.001 0.000 0.978 10 R CB 1.314 31.614 30.300 -0.001 0.000 1.133 10 R HN 0.284 nan 8.270 nan 0.000 0.484 11 G N 1.993 110.796 108.800 0.004 0.000 2.356 11 G HA2 -0.265 3.695 3.960 0.000 0.000 0.296 11 G HA3 -0.265 3.695 3.960 0.000 0.000 0.296 11 G C 0.595 175.501 174.900 0.010 0.000 1.022 11 G CA 0.333 45.438 45.100 0.008 0.000 0.961 11 G HN 0.558 nan 8.290 nan 0.000 0.510 12 L N -1.390 119.838 121.223 0.008 0.000 2.093 12 L HA -0.012 4.328 4.340 0.000 0.000 0.208 12 L C 2.821 179.705 176.870 0.023 0.000 1.085 12 L CA 1.312 56.158 54.840 0.010 0.000 0.755 12 L CB -0.437 41.625 42.059 0.005 0.000 0.904 12 L HN 0.416 nan 8.230 nan 0.000 0.435 13 L N 0.342 121.580 121.223 0.025 0.000 2.027 13 L HA -0.100 4.240 4.340 0.000 0.000 0.206 13 L C 2.660 179.558 176.870 0.047 0.000 1.074 13 L CA 1.955 56.816 54.840 0.035 0.000 0.745 13 L CB -0.623 41.451 42.059 0.025 0.000 0.898 13 L HN 0.127 nan 8.230 nan 0.000 0.433 14 A N -0.469 122.373 122.820 0.036 0.000 1.933 14 A HA -0.240 4.080 4.320 0.000 0.000 0.218 14 A C 2.539 180.154 177.584 0.052 0.000 1.175 14 A CA 1.752 53.813 52.037 0.039 0.000 0.628 14 A CB -0.674 18.341 19.000 0.025 0.000 0.814 14 A HN 0.510 nan 8.150 nan 0.000 0.444 15 R N -0.450 120.077 120.500 0.045 0.000 2.092 15 R HA -0.120 4.220 4.340 0.000 0.000 0.231 15 R C 2.420 178.773 176.300 0.090 0.000 1.119 15 R CA 1.524 57.653 56.100 0.049 0.000 0.970 15 R CB -0.278 30.032 30.300 0.017 0.000 0.864 15 R HN 0.564 nan 8.270 nan 0.000 0.440 16 R N 0.410 120.973 120.500 0.105 0.000 2.075 16 R HA -0.143 4.197 4.340 0.000 0.000 0.232 16 R C 2.319 178.797 176.300 0.295 0.000 1.126 16 R CA 1.421 57.642 56.100 0.202 0.000 0.963 16 R CB -0.332 30.075 30.300 0.179 0.000 0.858 16 R HN 0.266 nan 8.270 nan 0.000 0.435 17 L N 1.176 122.509 121.223 0.183 0.000 2.017 17 L HA -0.124 4.216 4.340 0.000 0.000 0.208 17 L C 2.401 179.353 176.870 0.138 0.000 1.073 17 L CA 1.725 56.659 54.840 0.156 0.000 0.745 17 L CB -0.410 41.701 42.059 0.087 0.000 0.894 17 L HN 0.096 nan 8.230 nan 0.000 0.432 18 R N -1.448 119.118 120.500 0.108 0.000 2.083 18 R HA -0.226 4.114 4.340 0.000 0.000 0.237 18 R C 2.344 178.691 176.300 0.078 0.000 1.137 18 R CA 2.121 58.266 56.100 0.075 0.000 0.951 18 R CB -0.655 29.683 30.300 0.062 0.000 0.851 18 R HN 0.455 nan 8.270 nan 0.000 0.434 19 F N 0.434 120.353 119.950 -0.052 0.000 2.134 19 F HA -0.240 4.287 4.527 0.000 0.000 0.299 19 F C 1.885 177.571 175.800 -0.189 0.000 1.097 19 F CA 1.902 59.814 58.000 -0.147 0.000 1.264 19 F CB -0.058 38.800 39.000 -0.237 0.000 1.001 19 F HN 0.137 nan 8.300 nan 0.000 0.479 20 H N -0.800 118.280 119.070 0.016 0.000 2.470 20 H HA -0.038 4.518 4.556 0.000 0.000 0.289 20 H C 2.189 177.472 175.328 -0.076 0.000 1.033 20 H CA 1.124 57.128 56.048 -0.073 0.000 1.331 20 H CB 0.069 29.860 29.762 0.049 0.000 1.414 20 H HN 0.189 nan 8.280 nan 0.000 0.545 21 I N 0.043 120.648 120.570 0.059 0.000 2.252 21 I HA -0.187 3.983 4.170 0.000 0.000 0.245 21 I C 2.130 178.252 176.117 0.009 0.000 1.102 21 I CA 0.875 62.198 61.300 0.038 0.000 1.385 21 I CB -0.660 37.357 38.000 0.028 0.000 1.064 21 I HN 0.156 nan 8.210 nan 0.000 0.414 22 V N 1.183 121.059 119.914 -0.062 0.000 2.343 22 V HA -0.186 3.934 4.120 0.000 0.000 0.247 22 V C 2.642 178.709 176.094 -0.044 0.000 1.051 22 V CA 2.005 64.264 62.300 -0.069 0.000 1.036 22 V CB -1.289 30.458 31.823 -0.127 0.000 0.654 22 V HN 0.499 nan 8.190 nan 0.000 0.451 23 G N -0.560 108.124 108.800 -0.194 0.000 2.422 23 G HA2 -0.183 3.777 3.960 0.000 0.000 0.218 23 G HA3 -0.183 3.777 3.960 0.000 0.000 0.218 23 G C 1.747 176.628 174.900 -0.031 0.000 1.146 23 G CA 0.946 45.941 45.100 -0.175 0.000 0.769 23 G HN 0.602 nan 8.290 nan 0.000 0.547 24 A N 0.336 123.166 122.820 0.015 0.000 1.933 24 A HA 0.082 4.402 4.320 0.000 0.000 0.218 24 A C 2.126 179.755 177.584 0.075 0.000 1.175 24 A CA 1.484 53.544 52.037 0.039 0.000 0.628 24 A CB -0.483 18.546 19.000 0.048 0.000 0.814 24 A HN 0.431 nan 8.150 nan 0.000 0.444 25 F N 0.057 119.984 119.950 -0.038 0.000 2.146 25 F HA -0.158 4.369 4.527 0.000 0.000 0.298 25 F C 2.187 177.980 175.800 -0.012 0.000 1.096 25 F CA 1.801 59.788 58.000 -0.021 0.000 1.275 25 F CB -0.154 38.830 39.000 -0.026 0.000 1.008 25 F HN 0.080 nan 8.300 nan 0.000 0.480 26 M N -0.005 119.639 119.600 0.074 0.000 2.117 26 M HA -0.154 4.326 4.480 0.000 0.000 0.262 26 M C 2.268 178.518 176.300 -0.083 0.000 1.065 26 M CA 1.208 56.490 55.300 -0.030 0.000 1.114 26 M CB -1.516 31.101 32.600 0.027 0.000 1.361 26 M HN 0.091 nan 8.290 nan 0.000 0.408 27 V N -0.136 119.751 119.914 -0.045 0.000 2.407 27 V HA -0.218 3.902 4.120 0.000 0.000 0.248 27 V C 2.441 178.531 176.094 -0.006 0.000 1.055 27 V CA 1.751 64.037 62.300 -0.023 0.000 1.049 27 V CB -0.786 31.023 31.823 -0.022 0.000 0.662 27 V HN 0.437 nan 8.190 nan 0.000 0.455 28 S N -0.061 115.601 115.700 -0.064 0.000 2.368 28 S HA -0.132 4.338 4.470 0.000 0.000 0.224 28 S C 1.865 176.445 174.600 -0.034 0.000 1.029 28 S CA 1.214 59.393 58.200 -0.035 0.000 0.988 28 S CB -0.327 62.813 63.200 -0.101 0.000 0.838 28 S HN 0.353 nan 8.310 nan 0.000 0.462 29 L N 1.701 122.793 121.223 -0.219 0.000 2.046 29 L HA 0.022 4.362 4.340 0.000 0.000 0.208 29 L C 2.480 179.318 176.870 -0.053 0.000 1.077 29 L CA 1.690 56.403 54.840 -0.213 0.000 0.747 29 L CB -1.361 40.480 42.059 -0.363 0.000 0.896 29 L HN 0.383 nan 8.230 nan 0.000 0.432 30 G N -1.775 107.017 108.800 -0.014 0.000 2.402 30 G HA2 -0.334 3.626 3.960 0.000 0.000 0.216 30 G HA3 -0.334 3.626 3.960 0.000 0.000 0.216 30 G C 1.653 176.636 174.900 0.139 0.000 1.162 30 G CA 0.730 45.856 45.100 0.043 0.000 0.777 30 G HN 0.409 nan 8.290 nan 0.000 0.539 31 F N 2.243 122.212 119.950 0.033 0.000 2.146 31 F HA 0.150 4.677 4.527 0.000 0.000 0.298 31 F C 2.771 178.698 175.800 0.212 0.000 1.096 31 F CA 1.302 59.381 58.000 0.131 0.000 1.275 31 F CB -0.079 38.958 39.000 0.062 0.000 1.008 31 F HN 0.225 nan 8.300 nan 0.000 0.480 32 A N -0.159 122.724 122.820 0.105 0.000 1.865 32 A HA -0.219 4.101 4.320 0.000 0.000 0.217 32 A C 2.199 179.776 177.584 -0.012 0.000 1.191 32 A CA 2.467 54.502 52.037 -0.003 0.000 0.623 32 A CB -1.537 17.473 19.000 0.016 0.000 0.826 32 A HN 0.432 nan 8.150 nan 0.000 0.444 33 T N -0.920 113.646 114.554 0.020 0.000 2.720 33 T HA -0.152 4.198 4.350 0.000 0.000 0.268 33 T C 1.580 176.315 174.700 0.058 0.000 1.037 33 T CA 1.716 63.831 62.100 0.025 0.000 1.144 33 T CB -0.404 68.468 68.868 0.006 0.000 0.864 33 T HN 0.530 nan 8.240 nan 0.000 0.444 34 F N 0.489 120.395 119.950 -0.074 0.000 2.102 34 F HA -0.092 4.435 4.527 0.000 0.000 0.298 34 F C 2.101 177.890 175.800 -0.018 0.000 1.105 34 F CA 0.989 58.968 58.000 -0.035 0.000 1.239 34 F CB -0.579 38.386 39.000 -0.058 0.000 0.991 34 F HN 0.190 nan 8.300 nan 0.000 0.474 35 Y N 1.404 121.423 120.300 -0.469 0.000 2.163 35 Y HA -0.082 4.468 4.550 0.000 0.000 0.288 35 Y C 1.652 177.356 175.900 -0.327 0.000 1.136 35 Y CA 1.686 59.452 58.100 -0.556 0.000 1.147 35 Y CB -0.338 37.768 38.460 -0.589 0.000 0.987 35 Y HN -0.091 nan 8.280 nan 0.000 0.509 36 K N -0.202 120.213 120.400 0.026 0.000 3.077 36 K HA -0.012 4.308 4.320 0.000 0.000 0.269 36 K C -0.271 176.351 176.600 0.037 0.000 0.973 36 K CA 0.469 56.776 56.287 0.033 0.000 1.162 36 K CB -0.452 32.082 32.500 0.057 0.000 1.079 36 K HN 0.444 nan 8.250 nan 0.000 0.456 37 F N -2.033 117.758 119.950 -0.266 0.000 2.149 37 F HA 0.156 4.683 4.527 0.000 0.000 0.332 37 F C 1.291 176.885 175.800 -0.342 0.000 0.892 37 F CA 0.135 57.987 58.000 -0.246 0.000 1.098 37 F CB -0.063 38.819 39.000 -0.197 0.000 1.247 37 F HN -0.080 nan 8.300 nan 0.000 0.627 38 A N 0.045 122.480 122.820 -0.641 0.000 2.169 38 A HA 0.371 4.691 4.320 0.000 0.000 0.212 38 A C 1.294 178.490 177.584 -0.647 0.000 1.153 38 A CA 1.768 53.344 52.037 -0.769 0.000 0.756 38 A CB -0.341 18.074 19.000 -0.975 0.000 0.813 38 A HN 0.276 nan 8.150 nan 0.000 0.471 39 V N -2.189 117.319 119.914 -0.677 0.000 3.161 39 V HA 0.172 4.292 4.120 0.000 0.000 0.221 39 V C 2.613 178.477 176.094 -0.384 0.000 1.296 39 V CA 0.763 62.697 62.300 -0.610 0.000 1.306 39 V CB -0.685 30.490 31.823 -1.081 0.000 1.171 39 V HN 0.391 nan 8.190 nan 0.000 0.513 40 A N 0.167 122.795 122.820 -0.320 0.000 1.835 40 A HA -0.173 4.147 4.320 0.000 0.000 0.215 40 A C 2.028 179.541 177.584 -0.118 0.000 1.199 40 A CA 1.888 53.847 52.037 -0.130 0.000 0.615 40 A CB -0.568 18.419 19.000 -0.022 0.000 0.838 40 A HN 0.465 nan 8.150 nan 0.000 0.444 41 E N -0.173 119.947 120.200 -0.133 0.000 2.118 41 E HA -0.195 4.155 4.350 0.000 0.000 0.195 41 E C 1.978 178.489 176.600 -0.148 0.000 0.992 41 E CA 1.311 57.645 56.400 -0.111 0.000 0.804 41 E CB -0.336 29.309 29.700 -0.092 0.000 0.741 41 E HN 0.668 nan 8.360 nan 0.000 0.458 42 K N 0.718 120.972 120.400 -0.244 0.000 2.032 42 K HA -0.210 4.110 4.320 0.000 0.000 0.209 42 K C 2.269 178.804 176.600 -0.108 0.000 1.048 42 K CA 1.535 57.685 56.287 -0.230 0.000 0.927 42 K CB -0.014 32.300 32.500 -0.310 0.000 0.712 42 K HN -0.127 nan 8.250 nan 0.000 0.441 43 R N 1.161 121.613 120.500 -0.079 0.000 2.073 43 R HA -0.105 4.235 4.340 0.000 0.000 0.234 43 R C 2.018 178.395 176.300 0.129 0.000 1.134 43 R CA 1.880 58.004 56.100 0.040 0.000 0.952 43 R CB -0.015 30.282 30.300 -0.006 0.000 0.850 43 R HN 0.120 nan 8.270 nan 0.000 0.433 44 K N 0.044 120.468 120.400 0.040 0.000 2.026 44 K HA -0.169 4.151 4.320 0.000 0.000 0.208 44 K C 2.116 178.772 176.600 0.094 0.000 1.048 44 K CA 1.746 58.069 56.287 0.060 0.000 0.929 44 K CB -0.145 32.364 32.500 0.014 0.000 0.713 44 K HN 0.109 nan 8.250 nan 0.000 0.439 45 K N 0.723 121.146 120.400 0.039 0.000 2.026 45 K HA -0.129 4.191 4.320 0.000 0.000 0.208 45 K C 2.155 178.780 176.600 0.043 0.000 1.048 45 K CA 1.213 57.517 56.287 0.028 0.000 0.929 45 K CB -0.116 32.371 32.500 -0.023 0.000 0.713 45 K HN 0.139 nan 8.250 nan 0.000 0.439 46 A N 0.391 123.226 122.820 0.025 0.000 1.892 46 A HA -0.203 4.117 4.320 0.000 0.000 0.218 46 A C 1.983 179.528 177.584 -0.064 0.000 1.188 46 A CA 1.576 53.589 52.037 -0.041 0.000 0.631 46 A CB -0.955 17.985 19.000 -0.100 0.000 0.822 46 A HN 0.437 nan 8.150 nan 0.000 0.447 47 Y N -0.357 119.954 120.300 0.018 0.000 2.200 47 Y HA -0.014 4.536 4.550 0.000 0.000 0.290 47 Y C 2.940 178.958 175.900 0.197 0.000 1.137 47 Y CA 0.967 59.121 58.100 0.091 0.000 1.163 47 Y CB -0.507 38.007 38.460 0.090 0.000 0.988 47 Y HN 0.330 nan 8.280 nan 0.000 0.518 48 A N 0.084 123.064 122.820 0.266 0.000 1.902 48 A HA -0.196 4.124 4.320 0.000 0.000 0.217 48 A C 1.868 179.548 177.584 0.161 0.000 1.181 48 A CA 2.096 54.255 52.037 0.203 0.000 0.623 48 A CB -0.716 18.361 19.000 0.128 0.000 0.818 48 A HN 0.349 nan 8.150 nan 0.000 0.443 49 D N -1.161 119.302 120.400 0.105 0.000 2.097 49 D HA -0.120 4.520 4.640 0.000 0.000 0.195 49 D C 1.643 177.970 176.300 0.045 0.000 0.989 49 D CA 1.199 55.233 54.000 0.057 0.000 0.827 49 D CB -0.481 40.333 40.800 0.022 0.000 0.966 49 D HN 0.471 nan 8.370 nan 0.000 0.456 50 F N 0.223 120.085 119.950 -0.146 0.000 2.069 50 F HA -0.251 4.276 4.527 0.000 0.000 0.298 50 F C 1.938 177.579 175.800 -0.264 0.000 1.113 50 F CA 1.512 59.335 58.000 -0.295 0.000 1.214 50 F CB -0.325 38.333 39.000 -0.570 0.000 0.978 50 F HN -0.012 nan 8.300 nan 0.000 0.474 51 Y N -0.423 120.017 120.300 0.234 0.000 2.546 51 Y HA 0.019 4.569 4.550 0.000 0.000 0.287 51 Y C 2.413 178.389 175.900 0.127 0.000 1.158 51 Y CA 0.473 58.685 58.100 0.187 0.000 1.307 51 Y CB -0.386 38.199 38.460 0.208 0.000 1.036 51 Y HN 0.005 nan 8.280 nan 0.000 0.532 52 R N 0.955 121.568 120.500 0.188 0.000 2.094 52 R HA -0.159 4.181 4.340 0.000 0.000 0.239 52 R C 0.503 176.859 176.300 0.092 0.000 1.137 52 R CA 1.964 58.138 56.100 0.122 0.000 0.943 52 R CB -0.046 30.297 30.300 0.072 0.000 0.850 52 R HN 0.198 nan 8.270 nan 0.000 0.433 53 N N -0.458 118.271 118.700 0.049 0.000 2.416 53 N HA -0.025 4.715 4.740 0.000 0.000 0.267 53 N C -1.372 174.141 175.510 0.006 0.000 1.294 53 N CA -0.238 52.824 53.050 0.020 0.000 0.891 53 N CB 0.663 39.141 38.487 -0.016 0.000 1.238 53 N HN 0.165 nan 8.380 nan 0.000 0.508 54 Y N 2.054 122.301 120.300 -0.088 0.000 2.526 54 Y HA 0.099 4.649 4.550 0.000 0.000 0.330 54 Y C 0.015 175.902 175.900 -0.022 0.000 1.156 54 Y CA -0.097 57.922 58.100 -0.135 0.000 1.419 54 Y CB 0.521 38.926 38.460 -0.092 0.000 1.250 54 Y HN -0.038 nan 8.280 nan 0.000 0.540 55 D N 3.964 123.954 120.400 -0.683 0.000 2.461 55 D HA 0.121 4.761 4.640 0.000 0.000 0.240 55 D C 0.591 176.413 176.300 -0.797 0.000 1.094 55 D CA 0.046 53.733 54.000 -0.523 0.000 0.868 55 D CB 1.082 41.725 40.800 -0.262 0.000 1.062 55 D HN 0.688 nan 8.370 nan 0.000 0.530 56 S N 3.543 118.814 115.700 -0.715 0.000 2.402 56 S HA -0.160 4.310 4.470 0.000 0.000 0.229 56 S C 1.825 176.394 174.600 -0.052 0.000 1.021 56 S CA 0.341 58.322 58.200 -0.364 0.000 0.974 56 S CB -0.058 63.145 63.200 0.005 0.000 0.800 56 S HN 0.408 nan 8.310 nan 0.000 0.484 57 M N 1.937 121.509 119.600 -0.047 0.000 2.156 57 M HA 0.115 4.595 4.480 0.000 0.000 0.264 57 M C 2.287 178.648 176.300 0.102 0.000 1.067 57 M CA 1.498 56.841 55.300 0.072 0.000 1.131 57 M CB -1.084 31.534 32.600 0.030 0.000 1.368 57 M HN 0.472 nan 8.290 nan 0.000 0.416 58 K N -0.103 120.289 120.400 -0.012 0.000 2.097 58 K HA -0.217 4.103 4.320 0.000 0.000 0.206 58 K C 1.681 178.286 176.600 0.008 0.000 1.049 58 K CA 1.780 58.057 56.287 -0.016 0.000 0.933 58 K CB -0.105 32.355 32.500 -0.068 0.000 0.717 58 K HN 0.130 nan 8.250 nan 0.000 0.442 59 D N 0.095 120.498 120.400 0.005 0.000 2.117 59 D HA -0.202 4.438 4.640 0.000 0.000 0.197 59 D C 1.737 178.145 176.300 0.180 0.000 0.987 59 D CA 1.013 55.077 54.000 0.106 0.000 0.829 59 D CB -0.206 40.724 40.800 0.215 0.000 0.961 59 D HN 0.305 nan 8.370 nan 0.000 0.460 60 F N 0.931 120.949 119.950 0.113 0.000 2.134 60 F HA -0.102 4.425 4.527 0.000 0.000 0.299 60 F C 2.176 178.087 175.800 0.185 0.000 1.097 60 F CA 1.256 59.370 58.000 0.190 0.000 1.264 60 F CB -0.070 38.994 39.000 0.106 0.000 1.001 60 F HN -0.147 nan 8.300 nan 0.000 0.479 61 E N 0.864 121.003 120.200 -0.101 0.000 2.085 61 E HA -0.216 4.134 4.350 0.000 0.000 0.194 61 E C 2.046 178.529 176.600 -0.196 0.000 0.994 61 E CA 1.896 58.176 56.400 -0.199 0.000 0.801 61 E CB -0.279 29.411 29.700 -0.017 0.000 0.743 61 E HN 0.600 nan 8.360 nan 0.000 0.453 62 E N -0.594 119.542 120.200 -0.106 0.000 2.077 62 E HA -0.168 4.182 4.350 0.000 0.000 0.193 62 E C 2.116 178.638 176.600 -0.129 0.000 0.989 62 E CA 1.178 57.525 56.400 -0.087 0.000 0.800 62 E CB -0.155 29.521 29.700 -0.039 0.000 0.746 62 E HN 0.325 nan 8.360 nan 0.000 0.452 63 M N 0.108 119.622 119.600 -0.144 0.000 2.175 63 M HA -0.128 4.352 4.480 0.000 0.000 0.264 63 M C 2.484 178.575 176.300 -0.349 0.000 1.063 63 M CA 1.186 56.343 55.300 -0.239 0.000 1.119 63 M CB -0.170 32.323 32.600 -0.178 0.000 1.377 63 M HN -0.006 nan 8.290 nan 0.000 0.415 64 R N 0.925 121.237 120.500 -0.313 0.000 2.066 64 R HA -0.129 4.211 4.340 0.000 0.000 0.232 64 R C 1.966 178.180 176.300 -0.143 0.000 1.131 64 R CA 1.518 57.500 56.100 -0.197 0.000 0.955 64 R CB 0.027 30.087 30.300 -0.399 0.000 0.851 64 R HN 0.246 nan 8.270 nan 0.000 0.432 65 K N -0.237 120.073 120.400 -0.149 0.000 2.147 65 K HA -0.083 4.237 4.320 0.000 0.000 0.205 65 K C 1.808 178.353 176.600 -0.091 0.000 1.049 65 K CA 1.344 57.574 56.287 -0.095 0.000 0.936 65 K CB -0.031 32.421 32.500 -0.080 0.000 0.722 65 K HN 0.211 nan 8.250 nan 0.000 0.446 66 A N 0.330 123.076 122.820 -0.122 0.000 2.167 66 A HA 0.136 4.456 4.320 0.000 0.000 0.214 66 A C 1.384 178.896 177.584 -0.120 0.000 1.151 66 A CA 0.861 52.829 52.037 -0.115 0.000 0.735 66 A CB -0.396 18.526 19.000 -0.130 0.000 0.802 66 A HN 0.399 nan 8.150 nan 0.000 0.467 67 G N -0.012 108.709 108.800 -0.131 0.000 2.160 67 G HA2 -0.301 3.659 3.960 0.000 0.000 0.244 67 G HA3 -0.301 3.659 3.960 0.000 0.000 0.244 67 G C 0.707 175.520 174.900 -0.146 0.000 1.022 67 G CA 0.537 45.575 45.100 -0.102 0.000 0.741 67 G HN 1.247 nan 8.290 nan 0.000 0.508 68 I N -3.575 116.809 120.570 -0.310 0.000 2.876 68 I HA 0.419 4.589 4.170 0.000 0.000 0.264 68 I C 1.201 177.138 176.117 -0.299 0.000 1.204 68 I CA -0.087 60.996 61.300 -0.362 0.000 1.485 68 I CB -0.056 37.629 38.000 -0.525 0.000 1.103 68 I HN 0.098 nan 8.210 nan 0.000 0.446 69 F N 1.551 121.514 119.950 0.022 0.000 2.384 69 F HA 0.261 4.788 4.527 0.000 0.000 0.338 69 F C 1.633 177.462 175.800 0.048 0.000 1.103 69 F CA -0.366 57.668 58.000 0.057 0.000 1.157 69 F CB 1.106 40.172 39.000 0.110 0.000 1.167 69 F HN -0.036 nan 8.300 nan 0.000 0.529 70 Q N 0.927 120.900 119.800 0.287 0.000 2.250 70 Q HA -0.090 4.250 4.340 0.000 0.000 0.200 70 Q C 1.808 177.890 176.000 0.136 0.000 0.941 70 Q CA 1.230 57.129 55.803 0.160 0.000 0.872 70 Q CB 0.228 29.041 28.738 0.125 0.000 0.965 70 Q HN 0.796 nan 8.270 nan 0.000 0.480 71 S N -1.180 114.607 115.700 0.145 0.000 2.517 71 S HA 0.376 4.846 4.470 0.000 0.000 0.214 71 S C 0.370 175.028 174.600 0.097 0.000 0.991 71 S CA 0.001 58.250 58.200 0.082 0.000 0.906 71 S CB 0.906 64.120 63.200 0.022 0.000 0.789 71 S HN 0.282 nan 8.310 nan 0.000 0.513 72 A N 1.782 124.711 122.820 0.181 0.000 2.410 72 A HA 0.718 5.038 4.320 0.000 0.000 0.289 72 A C -0.294 177.426 177.584 0.227 0.000 1.200 72 A CA -0.804 51.367 52.037 0.222 0.000 0.751 72 A CB 0.967 20.185 19.000 0.364 0.000 1.161 72 A HN 0.124 nan 8.150 nan 0.000 0.459 73 K N 0.000 120.484 120.400 0.140 0.000 2.780 73 K HA 0.000 4.320 4.320 0.000 0.000 0.191 73 K CA 0.000 56.344 56.287 0.096 0.000 0.838 73 K CB 0.000 32.540 32.500 0.067 0.000 1.064 73 K HN 0.000 nan 8.250 nan 0.000 0.543