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 2x3d_1_C DATA FIRST_RESID 0 DATA SEQUENCE GMAIRRLVLD VLKPIRGTSI VDLAERISKL DGVEGVNISV TDMDVETMGL DATA SEQUENCE MIIIEGTSLN FDDIRKMLEE EGCAIHSIDE VVSGNRIIEG 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.902 174.900 0.003 0.000 0.946 0 G CA 0.000 45.101 45.100 0.002 0.000 0.502 1 M N 1.841 121.443 119.600 0.003 0.000 2.337 1 M HA 0.599 5.079 4.480 -0.000 0.000 0.256 1 M C 1.703 178.006 176.300 0.005 0.000 1.075 1 M CA 0.949 56.251 55.300 0.004 0.000 1.024 1 M CB -0.061 32.540 32.600 0.003 0.000 1.429 1 M HN 1.584 nan 8.290 nan 0.000 0.497 2 A N 0.374 123.196 122.820 0.003 0.000 5.481 2 A HA -0.253 4.067 4.320 -0.000 0.000 0.318 2 A C 0.277 177.862 177.584 0.001 0.000 1.837 2 A CA 1.170 53.209 52.037 0.003 0.000 0.717 2 A CB -1.678 17.328 19.000 0.010 0.000 1.349 2 A HN 0.292 nan 8.150 nan 0.000 0.388 3 I N 1.366 121.940 120.570 0.006 0.000 2.441 3 I HA 0.367 4.537 4.170 -0.000 0.000 0.287 3 I C 1.497 177.619 176.117 0.008 0.000 1.049 3 I CA 0.287 61.587 61.300 0.001 0.000 1.381 3 I CB 0.898 38.901 38.000 0.005 0.000 1.409 3 I HN 0.613 nan 8.210 nan 0.000 0.523 4 R N 3.939 124.440 120.500 0.001 0.000 2.225 4 R HA 0.268 4.608 4.340 -0.000 0.000 0.194 4 R C 0.585 176.889 176.300 0.007 0.000 0.949 4 R CA 0.189 56.292 56.100 0.005 0.000 1.088 4 R CB 0.550 30.850 30.300 0.000 0.000 1.106 4 R HN 0.536 nan 8.270 nan 0.000 0.566 5 R N 0.513 121.014 120.500 0.001 0.000 2.564 5 R HA 0.472 4.812 4.340 -0.000 0.000 0.284 5 R C -1.539 174.759 176.300 -0.003 0.000 1.031 5 R CA -0.442 55.660 56.100 0.003 0.000 0.904 5 R CB 1.334 31.634 30.300 -0.001 0.000 1.199 5 R HN -0.065 nan 8.270 nan 0.000 0.443 6 L N 4.133 125.364 121.223 0.013 0.000 2.362 6 L HA 0.545 4.885 4.340 -0.000 0.000 0.275 6 L C -0.828 176.056 176.870 0.024 0.000 0.998 6 L CA -1.082 53.766 54.840 0.013 0.000 0.820 6 L CB 2.336 44.432 42.059 0.062 0.000 1.270 6 L HN 0.298 nan 8.230 nan 0.000 0.415 7 V N 5.063 124.984 119.914 0.012 0.000 2.350 7 V HA 0.450 4.570 4.120 -0.000 0.000 0.285 7 V C -0.125 175.988 176.094 0.032 0.000 1.014 7 V CA -0.351 61.961 62.300 0.021 0.000 0.831 7 V CB 1.543 33.372 31.823 0.010 0.000 1.000 7 V HN 0.501 nan 8.190 nan 0.000 0.433 8 L N 3.625 124.881 121.223 0.054 0.000 2.322 8 L HA 0.609 4.949 4.340 -0.000 0.000 0.281 8 L C -0.483 176.429 176.870 0.069 0.000 1.014 8 L CA -0.603 54.281 54.840 0.073 0.000 0.815 8 L CB 2.071 44.194 42.059 0.106 0.000 1.247 8 L HN 0.467 nan 8.230 nan 0.000 0.421 9 D N 2.764 123.213 120.400 0.083 0.000 2.347 9 D HA 0.414 5.053 4.640 -0.000 0.000 0.235 9 D C -0.982 175.392 176.300 0.124 0.000 1.149 9 D CA -0.075 53.989 54.000 0.106 0.000 0.850 9 D CB 1.451 42.344 40.800 0.156 0.000 1.061 9 D HN 0.077 nan 8.370 nan 0.000 0.487 10 V N 4.715 124.680 119.914 0.085 0.000 2.680 10 V HA 0.416 4.536 4.120 -0.000 0.000 0.309 10 V C 0.106 176.226 176.094 0.043 0.000 1.052 10 V CA -0.864 61.479 62.300 0.072 0.000 0.908 10 V CB 2.002 33.857 31.823 0.053 0.000 1.001 10 V HN 0.446 nan 8.190 nan 0.000 0.431 11 L N 4.357 125.603 121.223 0.038 0.000 2.295 11 L HA 0.641 4.981 4.340 -0.000 0.000 0.285 11 L C -0.163 176.712 176.870 0.008 0.000 1.035 11 L CA -0.245 54.600 54.840 0.008 0.000 0.806 11 L CB 1.479 43.537 42.059 -0.001 0.000 1.214 11 L HN 0.573 nan 8.230 nan 0.000 0.426 12 K N 4.295 124.696 120.400 0.001 0.000 2.464 12 K HA 0.541 4.861 4.320 -0.000 0.000 0.253 12 K C -2.689 173.909 176.600 -0.003 0.000 0.933 12 K CA -1.923 54.364 56.287 0.001 0.000 0.801 12 K CB 2.586 35.088 32.500 0.002 0.000 1.271 12 K HN 0.108 nan 8.250 nan 0.000 0.430 13 P HA 0.013 nan 4.420 nan 0.000 0.265 13 P C 0.605 177.903 177.300 -0.004 0.000 1.193 13 P CA 0.120 63.217 63.100 -0.004 0.000 0.765 13 P CB 0.448 32.146 31.700 -0.003 0.000 0.823 14 I N 2.255 122.822 120.570 -0.005 0.000 2.399 14 I HA -0.233 3.937 4.170 -0.000 0.000 0.254 14 I C 0.964 177.079 176.117 -0.003 0.000 1.146 14 I CA 1.448 62.745 61.300 -0.005 0.000 1.412 14 I CB 0.042 38.039 38.000 -0.005 0.000 1.076 14 I HN 0.431 nan 8.210 nan 0.000 0.432 15 R N -1.059 119.439 120.500 -0.003 0.000 2.836 15 R HA 0.765 5.105 4.340 -0.000 0.000 0.269 15 R C -0.158 176.141 176.300 -0.003 0.000 1.010 15 R CA -0.320 55.778 56.100 -0.003 0.000 0.930 15 R CB 1.368 31.666 30.300 -0.003 0.000 1.218 15 R HN 0.016 nan 8.270 nan 0.000 0.473 16 G N 0.164 108.962 108.800 -0.002 0.000 2.249 16 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.089 16 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.089 16 G C -1.113 173.786 174.900 -0.002 0.000 1.206 16 G CA -0.427 44.671 45.100 -0.003 0.000 1.190 16 G HN 0.653 nan 8.290 nan 0.000 0.454 17 T N 2.281 116.834 114.554 -0.003 0.000 2.817 17 T HA 0.476 4.826 4.350 -0.000 0.000 0.295 17 T C 1.062 175.761 174.700 -0.001 0.000 0.958 17 T CA 0.797 62.895 62.100 -0.002 0.000 1.157 17 T CB 0.706 69.572 68.868 -0.003 0.000 0.898 17 T HN 1.399 nan 8.240 nan 0.000 0.536 18 S N 3.452 119.151 115.700 -0.001 0.000 2.573 18 S HA 0.105 4.575 4.470 -0.000 0.000 0.277 18 S C 1.676 176.277 174.600 0.001 0.000 1.346 18 S CA -0.754 57.446 58.200 -0.000 0.000 1.034 18 S CB 0.000 63.200 63.200 -0.000 0.000 0.879 18 S HN 0.724 nan 8.310 nan 0.000 0.528 19 I N 0.430 121.001 120.570 0.002 0.000 2.614 19 I HA -0.013 4.157 4.170 -0.000 0.000 0.258 19 I C 1.625 177.744 176.117 0.003 0.000 1.189 19 I CA 0.678 61.980 61.300 0.003 0.000 1.462 19 I CB -0.530 37.472 38.000 0.004 0.000 1.092 19 I HN 0.458 nan 8.210 nan 0.000 0.442 20 V N 2.211 122.126 119.914 0.002 0.000 2.261 20 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 20 V C 2.317 178.412 176.094 0.002 0.000 1.047 20 V CA 2.368 64.670 62.300 0.002 0.000 1.015 20 V CB -0.827 30.997 31.823 0.002 0.000 0.642 20 V HN 0.451 nan 8.190 nan 0.000 0.446 21 D N -0.115 120.285 120.400 0.001 0.000 2.149 21 D HA -0.164 4.476 4.640 -0.000 0.000 0.198 21 D C 2.001 178.301 176.300 0.000 0.000 0.990 21 D CA 1.203 55.203 54.000 0.000 0.000 0.839 21 D CB -0.195 40.605 40.800 -0.001 0.000 0.948 21 D HN 0.319 nan 8.370 nan 0.000 0.460 22 L N 1.114 122.337 121.223 0.001 0.000 2.046 22 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 22 L C 2.213 179.085 176.870 0.003 0.000 1.077 22 L CA 1.690 56.530 54.840 0.001 0.000 0.747 22 L CB -0.782 41.278 42.059 0.002 0.000 0.896 22 L HN -0.047 nan 8.230 nan 0.000 0.432 23 A N -0.834 121.989 122.820 0.004 0.000 1.902 23 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 23 A C 2.321 179.908 177.584 0.005 0.000 1.181 23 A CA 1.772 53.812 52.037 0.006 0.000 0.623 23 A CB -0.730 18.274 19.000 0.007 0.000 0.818 23 A HN 0.624 nan 8.150 nan 0.000 0.443 24 E N -0.362 119.840 120.200 0.003 0.000 2.077 24 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 24 E C 2.237 178.838 176.600 0.002 0.000 0.989 24 E CA 1.242 57.643 56.400 0.003 0.000 0.800 24 E CB -0.095 29.607 29.700 0.002 0.000 0.746 24 E HN 0.595 nan 8.360 nan 0.000 0.452 25 R N 0.093 120.593 120.500 0.001 0.000 2.066 25 R HA -0.055 4.285 4.340 -0.000 0.000 0.232 25 R C 2.524 178.824 176.300 -0.001 0.000 1.131 25 R CA 1.589 57.688 56.100 -0.001 0.000 0.955 25 R CB -0.278 30.020 30.300 -0.004 0.000 0.851 25 R HN 0.279 nan 8.270 nan 0.000 0.432 26 I N 0.763 121.333 120.570 0.001 0.000 2.264 26 I HA -0.290 3.880 4.170 -0.000 0.000 0.248 26 I C 2.361 178.482 176.117 0.007 0.000 1.111 26 I CA 1.544 62.846 61.300 0.003 0.000 1.382 26 I CB -0.391 37.614 38.000 0.008 0.000 1.060 26 I HN 0.256 nan 8.210 nan 0.000 0.418 27 S N 0.532 116.236 115.700 0.007 0.000 2.474 27 S HA -0.133 4.336 4.470 -0.000 0.000 0.235 27 S C 1.754 176.358 174.600 0.006 0.000 0.997 27 S CA 0.749 58.954 58.200 0.008 0.000 0.949 27 S CB -0.336 62.868 63.200 0.007 0.000 0.766 27 S HN 0.449 nan 8.310 nan 0.000 0.517 28 K N 0.478 120.880 120.400 0.004 0.000 2.426 28 K HA 0.305 4.625 4.320 -0.000 0.000 0.193 28 K C 0.130 176.731 176.600 0.003 0.000 1.028 28 K CA -0.134 56.155 56.287 0.003 0.000 1.047 28 K CB -0.118 32.383 32.500 0.001 0.000 0.821 28 K HN 0.416 nan 8.250 nan 0.000 0.513 29 L N 1.957 123.182 121.223 0.004 0.000 2.467 29 L HA 0.009 4.349 4.340 -0.000 0.000 0.270 29 L C 0.229 177.103 176.870 0.007 0.000 1.205 29 L CA -0.274 54.568 54.840 0.004 0.000 0.828 29 L CB 0.242 42.304 42.059 0.005 0.000 1.101 29 L HN 0.064 nan 8.230 nan 0.000 0.479 30 D N 1.814 122.218 120.400 0.007 0.000 2.450 30 D HA 0.185 4.825 4.640 -0.000 0.000 0.247 30 D C 1.026 177.333 176.300 0.012 0.000 1.162 30 D CA 1.361 55.366 54.000 0.009 0.000 0.879 30 D CB 1.176 41.980 40.800 0.008 0.000 1.163 30 D HN 0.799 nan 8.370 nan 0.000 0.472 31 G N 1.408 110.215 108.800 0.012 0.000 2.241 31 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.244 31 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.244 31 G C 0.431 175.340 174.900 0.015 0.000 0.998 31 G CA 0.100 45.208 45.100 0.014 0.000 0.621 31 G HN 0.536 nan 8.290 nan 0.000 0.519 32 V N 1.430 121.353 119.914 0.016 0.000 2.521 32 V HA 0.322 4.442 4.120 -0.000 0.000 0.286 32 V C 1.241 177.343 176.094 0.013 0.000 1.034 32 V CA 1.087 63.397 62.300 0.016 0.000 1.045 32 V CB 1.350 33.183 31.823 0.017 0.000 0.974 32 V HN 0.510 nan 8.190 nan 0.000 0.480 33 E N 2.988 123.196 120.200 0.013 0.000 2.413 33 E HA 0.331 4.681 4.350 -0.000 0.000 0.203 33 E C 0.792 177.398 176.600 0.010 0.000 0.957 33 E CA 0.455 56.861 56.400 0.010 0.000 0.950 33 E CB 1.120 30.825 29.700 0.009 0.000 0.957 33 E HN 0.838 nan 8.360 nan 0.000 0.497 34 G N 0.547 109.354 108.800 0.012 0.000 2.733 34 G HA2 0.434 4.394 3.960 -0.000 0.000 0.297 34 G HA3 0.434 4.394 3.960 -0.000 0.000 0.297 34 G C -1.471 173.438 174.900 0.014 0.000 1.452 34 G CA -0.528 44.579 45.100 0.011 0.000 0.940 34 G HN -0.043 nan 8.290 nan 0.000 0.547 35 V N 1.877 121.798 119.914 0.013 0.000 2.656 35 V HA 0.618 4.738 4.120 -0.000 0.000 0.307 35 V C -0.709 175.393 176.094 0.013 0.000 1.051 35 V CA -1.187 61.123 62.300 0.015 0.000 0.893 35 V CB 2.057 33.889 31.823 0.015 0.000 0.999 35 V HN 0.746 nan 8.190 nan 0.000 0.426 36 N N 4.439 123.148 118.700 0.015 0.000 2.483 36 N HA 0.506 5.246 4.740 -0.000 0.000 0.267 36 N C -1.395 174.124 175.510 0.015 0.000 0.998 36 N CA -0.328 52.729 53.050 0.013 0.000 0.918 36 N CB 1.521 40.016 38.487 0.012 0.000 1.215 36 N HN 0.671 nan 8.380 nan 0.000 0.500 37 I N 2.321 122.899 120.570 0.013 0.000 2.354 37 I HA 0.266 4.436 4.170 -0.000 0.000 0.292 37 I C 0.108 176.232 176.117 0.011 0.000 0.989 37 I CA -0.553 60.756 61.300 0.014 0.000 1.188 37 I CB 1.586 39.594 38.000 0.012 0.000 1.342 37 I HN 0.487 nan 8.210 nan 0.000 0.457 38 S N 5.000 120.707 115.700 0.012 0.000 2.548 38 S HA 0.621 5.091 4.470 -0.000 0.000 0.286 38 S C -0.721 173.884 174.600 0.009 0.000 1.098 38 S CA -0.840 57.366 58.200 0.010 0.000 0.930 38 S CB 2.002 65.207 63.200 0.009 0.000 1.070 38 S HN 0.224 nan 8.310 nan 0.000 0.480 39 V N 3.164 123.082 119.914 0.006 0.000 2.488 39 V HA 0.272 4.392 4.120 -0.000 0.000 0.277 39 V C 1.689 177.785 176.094 0.004 0.000 1.046 39 V CA 0.395 62.698 62.300 0.004 0.000 0.986 39 V CB 0.545 32.369 31.823 0.002 0.000 0.989 39 V HN 1.202 nan 8.190 nan 0.000 0.475 40 T N 0.302 114.859 114.554 0.004 0.000 3.021 40 T HA 0.140 4.490 4.350 -0.000 0.000 0.245 40 T C 0.273 174.972 174.700 -0.002 0.000 1.028 40 T CA 0.654 62.756 62.100 0.003 0.000 1.139 40 T CB 0.202 69.074 68.868 0.007 0.000 0.884 40 T HN 0.753 nan 8.240 nan 0.000 0.457 41 D N 0.679 121.075 120.400 -0.006 0.000 2.692 41 D HA 0.466 5.106 4.640 -0.000 0.000 0.290 41 D C -1.052 175.241 176.300 -0.012 0.000 1.281 41 D CA -0.935 53.060 54.000 -0.010 0.000 0.804 41 D CB 1.041 41.833 40.800 -0.013 0.000 1.331 41 D HN 0.542 nan 8.370 nan 0.000 0.432 42 M N -0.844 118.748 119.600 -0.013 0.000 2.325 42 M HA 0.491 4.971 4.480 -0.000 0.000 0.285 42 M C -1.736 174.556 176.300 -0.014 0.000 1.119 42 M CA -0.807 54.485 55.300 -0.014 0.000 0.959 42 M CB 2.753 35.347 32.600 -0.010 0.000 1.737 42 M HN 0.085 nan 8.290 nan 0.000 0.486 43 D N 1.870 122.260 120.400 -0.017 0.000 2.376 43 D HA 0.191 4.831 4.640 -0.000 0.000 0.268 43 D C 1.601 177.894 176.300 -0.011 0.000 1.252 43 D CA 0.128 54.119 54.000 -0.015 0.000 1.041 43 D CB 1.166 41.955 40.800 -0.019 0.000 1.109 43 D HN 0.646 nan 8.370 nan 0.000 0.552 44 V N -1.557 118.351 119.914 -0.010 0.000 2.427 44 V HA -0.146 3.974 4.120 -0.000 0.000 0.248 44 V C 1.585 177.674 176.094 -0.008 0.000 1.051 44 V CA 2.081 64.376 62.300 -0.008 0.000 1.048 44 V CB -0.764 31.055 31.823 -0.007 0.000 0.666 44 V HN 0.700 nan 8.190 nan 0.000 0.456 45 E N 1.345 121.540 120.200 -0.009 0.000 2.572 45 E HA 0.182 4.532 4.350 -0.000 0.000 0.220 45 E C 0.744 177.339 176.600 -0.009 0.000 0.945 45 E CA 0.514 56.909 56.400 -0.008 0.000 1.070 45 E CB 0.524 30.220 29.700 -0.007 0.000 1.090 45 E HN 0.685 nan 8.360 nan 0.000 0.506 46 T N -1.317 113.229 114.554 -0.013 0.000 2.906 46 T HA 0.614 4.964 4.350 -0.000 0.000 0.295 46 T C -0.614 174.077 174.700 -0.016 0.000 1.061 46 T CA -0.855 61.236 62.100 -0.015 0.000 1.000 46 T CB 2.148 71.004 68.868 -0.020 0.000 1.103 46 T HN 0.102 nan 8.240 nan 0.000 0.486 47 M N 1.985 121.577 119.600 -0.013 0.000 2.311 47 M HA 0.597 5.077 4.480 -0.000 0.000 0.325 47 M C 0.013 176.305 176.300 -0.014 0.000 1.061 47 M CA -0.503 54.790 55.300 -0.011 0.000 0.957 47 M CB 1.458 34.054 32.600 -0.006 0.000 1.646 47 M HN 1.037 nan 8.290 nan 0.000 0.434 48 G N 5.878 114.669 108.800 -0.016 0.000 2.319 48 G HA2 0.617 4.577 3.960 -0.000 0.000 0.308 48 G HA3 0.617 4.577 3.960 -0.000 0.000 0.308 48 G C -1.206 173.694 174.900 -0.001 0.000 1.117 48 G CA -0.515 44.575 45.100 -0.016 0.000 0.903 48 G HN 0.685 nan 8.290 nan 0.000 0.436 49 L N 2.027 123.256 121.223 0.010 0.000 2.362 49 L HA 0.548 4.888 4.340 -0.000 0.000 0.271 49 L C -0.336 176.551 176.870 0.028 0.000 1.002 49 L CA -1.051 53.800 54.840 0.017 0.000 0.818 49 L CB 2.524 44.594 42.059 0.018 0.000 1.298 49 L HN 0.403 nan 8.230 nan 0.000 0.420 50 M N 4.114 123.730 119.600 0.025 0.000 2.101 50 M HA 0.492 4.972 4.480 -0.000 0.000 0.340 50 M C -0.976 175.341 176.300 0.029 0.000 1.057 50 M CA -0.004 55.315 55.300 0.031 0.000 0.984 50 M CB 0.791 33.407 32.600 0.026 0.000 1.560 50 M HN 0.324 nan 8.290 nan 0.000 0.435 51 I N 6.580 127.172 120.570 0.036 0.000 2.328 51 I HA 0.369 4.539 4.170 -0.000 0.000 0.287 51 I C -0.721 175.419 176.117 0.037 0.000 1.012 51 I CA -0.407 60.914 61.300 0.035 0.000 1.195 51 I CB 0.748 38.772 38.000 0.040 0.000 1.350 51 I HN 0.609 nan 8.210 nan 0.000 0.464 52 I N 7.515 128.102 120.570 0.029 0.000 2.312 52 I HA 0.414 4.584 4.170 -0.000 0.000 0.290 52 I C -0.206 175.928 176.117 0.027 0.000 1.008 52 I CA -0.417 60.899 61.300 0.027 0.000 1.226 52 I CB 1.119 39.130 38.000 0.019 0.000 1.371 52 I HN 0.390 nan 8.210 nan 0.000 0.468 53 I N 6.313 126.903 120.570 0.033 0.000 2.406 53 I HA 0.408 4.578 4.170 -0.000 0.000 0.290 53 I C -0.177 175.956 176.117 0.028 0.000 0.999 53 I CA -0.535 60.785 61.300 0.034 0.000 1.124 53 I CB 1.615 39.645 38.000 0.048 0.000 1.289 53 I HN 0.557 nan 8.210 nan 0.000 0.441 54 E N 3.767 123.980 120.200 0.022 0.000 2.256 54 E HA 0.803 5.153 4.350 -0.000 0.000 0.267 54 E C -0.199 176.411 176.600 0.017 0.000 0.892 54 E CA -0.715 55.695 56.400 0.017 0.000 0.775 54 E CB 3.016 32.723 29.700 0.012 0.000 1.207 54 E HN 0.858 nan 8.360 nan 0.000 0.420 55 G N 0.593 109.403 108.800 0.015 0.000 2.441 55 G HA2 0.237 4.197 3.960 -0.000 0.000 0.225 55 G HA3 0.237 4.197 3.960 -0.000 0.000 0.225 55 G C -1.299 173.609 174.900 0.013 0.000 1.200 55 G CA -0.530 44.579 45.100 0.015 0.000 0.947 55 G HN 0.369 nan 8.290 nan 0.000 0.484 56 T N 1.039 115.602 114.554 0.014 0.000 2.881 56 T HA 0.544 4.894 4.350 -0.000 0.000 0.290 56 T C 0.438 175.147 174.700 0.015 0.000 1.000 56 T CA 0.611 62.718 62.100 0.012 0.000 0.978 56 T CB 1.301 70.174 68.868 0.009 0.000 0.997 56 T HN 2.221 nan 8.240 nan 0.000 0.443 57 S N 2.092 117.802 115.700 0.015 0.000 3.336 57 S HA -0.182 4.288 4.470 -0.000 0.000 0.362 57 S C 0.209 174.826 174.600 0.029 0.000 0.941 57 S CA 0.065 58.277 58.200 0.020 0.000 1.297 57 S CB -2.058 61.151 63.200 0.016 0.000 0.915 57 S HN 0.684 nan 8.310 nan 0.000 0.527 58 L N 1.289 122.534 121.223 0.036 0.000 2.499 58 L HA 0.203 4.542 4.340 -0.000 0.000 0.273 58 L C 1.112 178.026 176.870 0.074 0.000 1.195 58 L CA -0.054 54.817 54.840 0.052 0.000 0.882 58 L CB 0.176 42.272 42.059 0.062 0.000 1.133 58 L HN 0.491 nan 8.230 nan 0.000 0.483 59 N N 2.708 121.450 118.700 0.070 0.000 2.469 59 N HA -0.004 4.736 4.740 -0.000 0.000 0.239 59 N C 0.484 176.062 175.510 0.112 0.000 1.053 59 N CA -0.150 52.948 53.050 0.079 0.000 0.937 59 N CB 0.573 39.083 38.487 0.039 0.000 1.163 59 N HN 0.494 nan 8.380 nan 0.000 0.509 60 F N 3.847 123.797 119.950 0.000 0.000 2.171 60 F HA -0.114 4.413 4.527 0.000 0.000 0.300 60 F C 1.436 177.236 175.800 0.000 0.000 1.090 60 F CA 1.339 59.339 58.000 0.000 0.000 1.293 60 F CB 0.227 39.226 39.000 -0.001 0.000 1.013 60 F HN 0.428 nan 8.300 nan 0.000 0.486 61 D N 0.466 120.821 120.400 -0.076 0.000 2.104 61 D HA -0.192 4.448 4.640 -0.000 0.000 0.194 61 D C 1.890 178.085 176.300 -0.175 0.000 0.994 61 D CA 1.694 55.596 54.000 -0.164 0.000 0.830 61 D CB -0.536 40.241 40.800 -0.039 0.000 0.959 61 D HN 0.320 nan 8.370 nan 0.000 0.452 62 D N 0.297 120.639 120.400 -0.096 0.000 2.097 62 D HA -0.088 4.552 4.640 -0.000 0.000 0.195 62 D C 2.353 178.589 176.300 -0.107 0.000 0.989 62 D CA 0.412 54.365 54.000 -0.077 0.000 0.827 62 D CB -0.303 40.477 40.800 -0.034 0.000 0.966 62 D HN 0.274 nan 8.370 nan 0.000 0.456 63 I N 0.720 121.216 120.570 -0.123 0.000 2.179 63 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 63 I C 2.638 178.637 176.117 -0.197 0.000 1.088 63 I CA 0.935 62.165 61.300 -0.116 0.000 1.357 63 I CB -0.190 37.781 38.000 -0.047 0.000 1.051 63 I HN -0.052 nan 8.210 nan 0.000 0.409 64 R N 1.601 121.865 120.500 -0.394 0.000 2.081 64 R HA -0.232 4.108 4.340 -0.000 0.000 0.235 64 R C 2.313 178.488 176.300 -0.208 0.000 1.131 64 R CA 1.773 57.637 56.100 -0.394 0.000 0.960 64 R CB -0.241 29.662 30.300 -0.663 0.000 0.856 64 R HN 0.218 nan 8.270 nan 0.000 0.436 65 K N 0.374 120.669 120.400 -0.175 0.000 2.057 65 K HA -0.198 4.121 4.320 -0.000 0.000 0.207 65 K C 2.218 178.772 176.600 -0.076 0.000 1.049 65 K CA 1.900 58.125 56.287 -0.105 0.000 0.931 65 K CB -0.145 32.304 32.500 -0.084 0.000 0.714 65 K HN 0.265 nan 8.250 nan 0.000 0.440 66 M N 0.732 120.288 119.600 -0.074 0.000 2.117 66 M HA -0.159 4.321 4.480 -0.000 0.000 0.262 66 M C 1.765 178.040 176.300 -0.042 0.000 1.065 66 M CA 1.426 56.697 55.300 -0.049 0.000 1.114 66 M CB 0.009 32.585 32.600 -0.041 0.000 1.361 66 M HN 0.144 nan 8.290 nan 0.000 0.408 67 L N -0.072 121.119 121.223 -0.052 0.000 2.046 67 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 67 L C 2.316 179.167 176.870 -0.031 0.000 1.077 67 L CA 1.475 56.293 54.840 -0.036 0.000 0.747 67 L CB -0.800 41.237 42.059 -0.037 0.000 0.896 67 L HN 0.383 nan 8.230 nan 0.000 0.432 68 E N 0.155 120.330 120.200 -0.042 0.000 2.051 68 E HA -0.252 4.098 4.350 -0.000 0.000 0.192 68 E C 2.076 178.662 176.600 -0.024 0.000 0.991 68 E CA 1.353 57.734 56.400 -0.031 0.000 0.799 68 E CB -0.085 29.591 29.700 -0.039 0.000 0.748 68 E HN 0.505 nan 8.360 nan 0.000 0.449 69 E N 0.509 120.692 120.200 -0.027 0.000 2.160 69 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 69 E C 1.414 178.005 176.600 -0.015 0.000 0.991 69 E CA 0.746 57.133 56.400 -0.021 0.000 0.810 69 E CB 0.087 29.774 29.700 -0.022 0.000 0.742 69 E HN 0.174 nan 8.360 nan 0.000 0.466 70 E N -0.568 119.623 120.200 -0.015 0.000 2.445 70 E HA 0.047 4.397 4.350 -0.000 0.000 0.189 70 E C 0.939 177.535 176.600 -0.008 0.000 1.069 70 E CA 0.503 56.896 56.400 -0.011 0.000 0.871 70 E CB 0.745 30.439 29.700 -0.010 0.000 0.991 70 E HN 0.380 nan 8.360 nan 0.000 0.481 71 G N 0.846 109.641 108.800 -0.008 0.000 2.143 71 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.249 71 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.249 71 G C 0.436 175.334 174.900 -0.003 0.000 0.981 71 G CA 0.239 45.335 45.100 -0.005 0.000 0.665 71 G HN 0.337 nan 8.290 nan 0.000 0.528 72 C N 0.501 119.799 119.300 -0.003 0.000 2.351 72 C HA 0.920 5.380 4.460 -0.000 0.000 0.359 72 C C 0.898 175.892 174.990 0.007 0.000 1.193 72 C CA 0.158 59.178 59.018 0.003 0.000 2.270 72 C CB 1.194 28.936 27.740 0.004 0.000 2.369 72 C HN 1.241 nan 8.230 nan 0.000 0.553 73 A N 1.721 124.553 122.820 0.020 0.000 2.365 73 A HA 0.786 5.106 4.320 -0.000 0.000 0.318 73 A C -0.712 176.907 177.584 0.059 0.000 1.091 73 A CA -0.453 51.605 52.037 0.034 0.000 0.763 73 A CB 0.463 19.488 19.000 0.041 0.000 1.248 73 A HN 0.818 nan 8.150 nan 0.000 0.442 74 I N 3.422 124.031 120.570 0.066 0.000 2.322 74 I HA 0.089 4.259 4.170 -0.000 0.000 0.292 74 I C 1.490 177.681 176.117 0.123 0.000 1.060 74 I CA -0.090 61.269 61.300 0.098 0.000 1.309 74 I CB 0.614 38.680 38.000 0.110 0.000 1.415 74 I HN 0.982 nan 8.210 nan 0.000 0.492 75 H N 4.753 123.845 119.070 0.036 0.000 2.403 75 H HA 0.045 4.601 4.556 -0.000 0.000 0.298 75 H C 0.433 175.780 175.328 0.033 0.000 1.059 75 H CA 0.732 56.798 56.048 0.029 0.000 1.363 75 H CB 0.775 30.550 29.762 0.021 0.000 1.410 75 H HN 0.559 nan 8.280 nan 0.000 0.528 76 S N -0.202 115.477 115.700 -0.034 0.000 2.548 76 S HA 0.304 4.774 4.470 -0.000 0.000 0.278 76 S C -1.210 173.391 174.600 0.001 0.000 1.150 76 S CA -0.797 57.347 58.200 -0.093 0.000 0.907 76 S CB 0.914 64.024 63.200 -0.150 0.000 1.108 76 S HN 0.251 nan 8.310 nan 0.000 0.459 77 I N 4.538 125.098 120.570 -0.015 0.000 2.281 77 I HA 0.270 4.440 4.170 -0.000 0.000 0.293 77 I C 0.336 176.429 176.117 -0.040 0.000 1.085 77 I CA -0.426 60.859 61.300 -0.025 0.000 1.257 77 I CB 0.819 38.761 38.000 -0.097 0.000 1.430 77 I HN 0.634 nan 8.210 nan 0.000 0.489 78 D N 4.182 124.571 120.400 -0.018 0.000 2.213 78 D HA -0.029 4.611 4.640 -0.000 0.000 0.205 78 D C 0.658 176.942 176.300 -0.026 0.000 0.961 78 D CA 1.102 55.092 54.000 -0.017 0.000 0.853 78 D CB 0.458 41.261 40.800 0.004 0.000 0.967 78 D HN 0.640 nan 8.370 nan 0.000 0.496 79 E N -0.265 119.916 120.200 -0.032 0.000 2.363 79 E HA 0.410 4.760 4.350 -0.000 0.000 0.281 79 E C -1.977 174.592 176.600 -0.052 0.000 0.953 79 E CA -0.629 55.749 56.400 -0.036 0.000 0.778 79 E CB 2.476 32.164 29.700 -0.020 0.000 1.220 79 E HN -0.189 nan 8.360 nan 0.000 0.431 80 V N 4.031 123.908 119.914 -0.062 0.000 2.760 80 V HA 0.673 4.793 4.120 -0.000 0.000 0.309 80 V C -1.703 174.361 176.094 -0.050 0.000 1.077 80 V CA -0.390 61.867 62.300 -0.072 0.000 0.910 80 V CB 1.952 33.701 31.823 -0.123 0.000 1.008 80 V HN 0.545 nan 8.190 nan 0.000 0.424 81 V N 5.261 125.153 119.914 -0.038 0.000 2.540 81 V HA 0.767 4.887 4.120 -0.000 0.000 0.302 81 V C -0.104 175.976 176.094 -0.024 0.000 1.035 81 V CA -0.199 62.085 62.300 -0.027 0.000 0.873 81 V CB 1.826 33.639 31.823 -0.017 0.000 0.992 81 V HN 0.982 nan 8.190 nan 0.000 0.428 82 S N 2.494 118.180 115.700 -0.023 0.000 2.548 82 S HA 0.957 5.427 4.470 -0.000 0.000 0.286 82 S C -0.113 174.480 174.600 -0.012 0.000 1.098 82 S CA 0.527 58.716 58.200 -0.018 0.000 0.930 82 S CB 1.714 64.899 63.200 -0.024 0.000 1.070 82 S HN 1.940 nan 8.310 nan 0.000 0.480 83 G N 3.570 112.366 108.800 -0.008 0.000 2.352 83 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.324 83 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.324 83 G C -0.095 174.803 174.900 -0.003 0.000 1.249 83 G CA -0.132 44.965 45.100 -0.006 0.000 1.053 83 G HN 0.590 nan 8.290 nan 0.000 0.492 84 N N 0.799 119.497 118.700 -0.003 0.000 2.331 84 N HA 0.047 4.787 4.740 -0.000 0.000 0.180 84 N C 1.206 176.715 175.510 -0.001 0.000 1.019 84 N CA 1.819 54.868 53.050 -0.002 0.000 0.881 84 N CB -0.231 38.255 38.487 -0.002 0.000 0.972 84 N HN 0.891 nan 8.380 nan 0.000 0.435 85 R N -1.155 119.343 120.500 -0.002 0.000 2.764 85 R HA 0.433 4.773 4.340 -0.000 0.000 0.270 85 R C -1.066 175.232 176.300 -0.003 0.000 1.014 85 R CA -0.751 55.347 56.100 -0.002 0.000 0.904 85 R CB 0.955 31.254 30.300 -0.002 0.000 1.236 85 R HN -0.275 nan 8.270 nan 0.000 0.466 86 I N 2.839 123.407 120.570 -0.002 0.000 2.363 86 I HA 0.153 4.323 4.170 -0.000 0.000 0.292 86 I C -0.032 176.083 176.117 -0.004 0.000 1.075 86 I CA -0.406 60.892 61.300 -0.003 0.000 1.333 86 I CB 0.576 38.575 38.000 -0.002 0.000 1.415 86 I HN 0.517 nan 8.210 nan 0.000 0.502 87 I N 6.575 127.141 120.570 -0.006 0.000 2.396 87 I HA 0.252 4.422 4.170 -0.000 0.000 0.292 87 I C 0.748 176.861 176.117 -0.007 0.000 0.999 87 I CA -0.553 60.743 61.300 -0.007 0.000 1.310 87 I CB 0.955 38.950 38.000 -0.008 0.000 1.404 87 I HN 0.423 nan 8.210 nan 0.000 0.496 88 E N 3.509 123.705 120.200 -0.006 0.000 2.280 88 E HA 0.478 4.828 4.350 -0.000 0.000 0.264 88 E C 0.306 176.902 176.600 -0.006 0.000 1.064 88 E CA -0.448 55.949 56.400 -0.005 0.000 0.900 88 E CB 1.533 31.231 29.700 -0.003 0.000 1.123 88 E HN 0.741 nan 8.360 nan 0.000 0.418 89 G N 0.000 108.796 108.800 -0.006 0.000 5.446 89 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 89 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925