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 2xew_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRGG 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 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.226 176.300 -0.123 0.000 0.000 1 M CA 0.000 55.249 55.300 -0.085 0.000 0.000 1 M CB 0.000 32.549 32.600 -0.085 0.000 0.000 2 Q N 2.082 121.782 119.800 -0.167 0.000 2.256 2 Q HA 0.867 5.207 4.340 0.000 0.000 0.257 2 Q C -1.438 174.313 176.000 -0.414 0.000 0.936 2 Q CA -0.822 54.819 55.803 -0.271 0.000 0.903 2 Q CB 1.699 30.273 28.738 -0.273 0.000 1.263 2 Q HN 0.690 nan 8.270 nan 0.000 0.440 3 I N -1.048 119.229 120.570 -0.488 0.000 3.174 3 I HA 0.630 4.800 4.170 0.000 0.000 0.313 3 I C -1.385 174.322 176.117 -0.683 0.000 1.155 3 I CA -1.307 59.652 61.300 -0.568 0.000 0.977 3 I CB 1.887 39.715 38.000 -0.287 0.000 1.248 3 I HN 0.478 nan 8.210 nan 0.000 0.453 4 F N 1.876 121.803 119.950 -0.038 0.000 2.522 4 F HA 0.767 5.294 4.527 0.000 0.000 0.324 4 F C -0.311 175.463 175.800 -0.044 0.000 1.077 4 F CA -1.131 56.849 58.000 -0.033 0.000 0.944 4 F CB 2.204 41.188 39.000 -0.026 0.000 1.175 4 F HN 0.098 nan 8.300 nan 0.000 0.468 5 V N 2.394 122.404 119.914 0.160 0.000 2.525 5 V HA 0.413 4.533 4.120 0.000 0.000 0.299 5 V C -0.703 175.445 176.094 0.089 0.000 1.034 5 V CA -1.087 61.260 62.300 0.078 0.000 0.863 5 V CB 1.884 33.733 31.823 0.043 0.000 0.999 5 V HN 0.676 nan 8.190 nan 0.000 0.423 6 K N 2.459 122.907 120.400 0.081 0.000 2.397 6 K HA 0.625 4.945 4.320 0.000 0.000 0.253 6 K C 0.031 176.741 176.600 0.183 0.000 0.932 6 K CA -0.671 55.687 56.287 0.118 0.000 0.795 6 K CB 2.502 35.074 32.500 0.120 0.000 1.159 6 K HN 0.830 nan 8.250 nan 0.000 0.424 7 T N -0.604 114.023 114.554 0.122 0.000 2.766 7 T HA 0.150 4.500 4.350 0.000 0.000 0.295 7 T C 1.547 176.304 174.700 0.096 0.000 1.024 7 T CA -0.610 61.548 62.100 0.097 0.000 1.018 7 T CB 0.418 69.317 68.868 0.052 0.000 1.002 7 T HN 0.464 nan 8.240 nan 0.000 0.532 8 L N 0.001 121.236 121.223 0.021 0.000 2.450 8 L HA -0.034 4.306 4.340 0.000 0.000 0.224 8 L C 2.741 179.601 176.870 -0.016 0.000 1.149 8 L CA 0.850 55.659 54.840 -0.051 0.000 0.816 8 L CB -0.874 41.131 42.059 -0.090 0.000 0.932 8 L HN 0.824 nan 8.230 nan 0.000 0.449 9 T N -1.011 113.549 114.554 0.009 0.000 3.081 9 T HA 0.145 4.495 4.350 0.000 0.000 0.255 9 T C 1.445 176.155 174.700 0.017 0.000 1.113 9 T CA 1.052 63.157 62.100 0.008 0.000 1.082 9 T CB 0.188 69.061 68.868 0.008 0.000 0.939 9 T HN 0.662 nan 8.240 nan 0.000 0.506 10 G N 1.265 110.087 108.800 0.036 0.000 2.238 10 G HA2 -0.184 3.776 3.960 0.000 0.000 0.217 10 G HA3 -0.184 3.776 3.960 0.000 0.000 0.217 10 G C 0.081 174.997 174.900 0.027 0.000 0.996 10 G CA -0.390 44.730 45.100 0.034 0.000 0.632 10 G HN 0.482 nan 8.290 nan 0.000 0.503 11 K N 1.703 122.119 120.400 0.028 0.000 2.511 11 K HA 0.365 4.685 4.320 0.000 0.000 0.280 11 K C -0.285 176.337 176.600 0.036 0.000 1.008 11 K CA 0.876 57.177 56.287 0.025 0.000 1.050 11 K CB 0.391 32.906 32.500 0.025 0.000 0.889 11 K HN 0.157 nan 8.250 nan 0.000 0.484 12 T N 4.154 118.725 114.554 0.029 0.000 2.770 12 T HA 0.391 4.741 4.350 0.000 0.000 0.283 12 T C 0.134 174.878 174.700 0.073 0.000 0.988 12 T CA -0.658 61.470 62.100 0.047 0.000 0.957 12 T CB 0.456 69.326 68.868 0.003 0.000 0.930 12 T HN 0.321 nan 8.240 nan 0.000 0.443 13 I N 2.903 123.530 120.570 0.094 0.000 2.331 13 I HA 0.308 4.478 4.170 0.000 0.000 0.292 13 I C 0.516 176.718 176.117 0.142 0.000 0.998 13 I CA -0.548 60.805 61.300 0.089 0.000 1.267 13 I CB 1.287 39.322 38.000 0.058 0.000 1.386 13 I HN 0.448 nan 8.210 nan 0.000 0.476 14 T N 7.472 122.106 114.554 0.134 0.000 2.767 14 T HA 0.618 4.968 4.350 0.000 0.000 0.284 14 T C -0.192 174.514 174.700 0.009 0.000 0.973 14 T CA -0.429 61.747 62.100 0.127 0.000 0.996 14 T CB 0.755 69.732 68.868 0.182 0.000 0.927 14 T HN 0.286 nan 8.240 nan 0.000 0.456 15 L N 2.444 123.623 121.223 -0.072 0.000 2.354 15 L HA 0.614 4.954 4.340 0.000 0.000 0.269 15 L C -0.131 176.671 176.870 -0.113 0.000 1.005 15 L CA -1.130 53.665 54.840 -0.076 0.000 0.819 15 L CB 2.179 44.195 42.059 -0.072 0.000 1.311 15 L HN 0.458 nan 8.230 nan 0.000 0.423 16 E N 2.023 122.176 120.200 -0.078 0.000 2.134 16 E HA 0.540 4.890 4.350 0.000 0.000 0.278 16 E C -1.014 175.544 176.600 -0.071 0.000 0.959 16 E CA -0.405 55.947 56.400 -0.080 0.000 0.783 16 E CB 1.458 31.125 29.700 -0.055 0.000 1.095 16 E HN 0.370 nan 8.360 nan 0.000 0.399 17 V N 0.282 120.146 119.914 -0.082 0.000 3.167 17 V HA 0.677 4.797 4.120 0.000 0.000 0.310 17 V C -0.516 175.539 176.094 -0.064 0.000 1.207 17 V CA -0.958 61.300 62.300 -0.071 0.000 1.059 17 V CB 1.986 33.759 31.823 -0.084 0.000 1.079 17 V HN 0.616 nan 8.190 nan 0.000 0.446 18 E N 0.833 121.001 120.200 -0.053 0.000 2.244 18 E HA 0.462 4.812 4.350 0.000 0.000 0.266 18 E C -2.319 174.252 176.600 -0.048 0.000 0.914 18 E CA -1.958 54.414 56.400 -0.046 0.000 0.794 18 E CB 2.447 32.127 29.700 -0.035 0.000 1.210 18 E HN 0.506 nan 8.360 nan 0.000 0.414 19 P HA -0.148 nan 4.420 nan 0.000 0.222 19 P C 1.002 178.281 177.300 -0.035 0.000 1.147 19 P CA 1.118 64.192 63.100 -0.044 0.000 0.790 19 P CB 0.224 31.901 31.700 -0.037 0.000 0.780 20 S N -2.797 112.885 115.700 -0.030 0.000 2.528 20 S HA 0.023 4.493 4.470 0.000 0.000 0.219 20 S C 0.672 175.259 174.600 -0.021 0.000 0.985 20 S CA -0.154 58.031 58.200 -0.025 0.000 0.914 20 S CB -0.855 62.332 63.200 -0.022 0.000 0.776 20 S HN 0.014 nan 8.310 nan 0.000 0.526 21 D N 3.698 124.084 120.400 -0.024 0.000 2.506 21 D HA 0.179 4.819 4.640 0.000 0.000 0.234 21 D C 0.802 177.096 176.300 -0.009 0.000 1.143 21 D CA 0.769 54.757 54.000 -0.020 0.000 0.871 21 D CB 0.784 41.567 40.800 -0.028 0.000 1.190 21 D HN 0.516 nan 8.370 nan 0.000 0.459 22 T N -1.063 113.490 114.554 -0.001 0.000 2.847 22 T HA 0.230 4.580 4.350 0.000 0.000 0.279 22 T C 1.714 176.427 174.700 0.022 0.000 0.984 22 T CA -0.919 61.191 62.100 0.017 0.000 0.988 22 T CB 0.773 69.650 68.868 0.016 0.000 1.040 22 T HN 0.114 nan 8.240 nan 0.000 0.528 23 I N 0.334 120.934 120.570 0.050 0.000 2.286 23 I HA -0.085 4.085 4.170 0.000 0.000 0.248 23 I C 2.561 178.687 176.117 0.014 0.000 1.115 23 I CA 1.485 62.805 61.300 0.034 0.000 1.392 23 I CB -1.458 36.579 38.000 0.062 0.000 1.065 23 I HN 0.807 nan 8.210 nan 0.000 0.418 24 E N 1.690 121.901 120.200 0.020 0.000 2.077 24 E HA -0.204 4.146 4.350 0.000 0.000 0.193 24 E C 1.883 178.485 176.600 0.003 0.000 0.989 24 E CA 1.409 57.816 56.400 0.011 0.000 0.800 24 E CB -0.173 29.535 29.700 0.013 0.000 0.746 24 E HN 0.358 nan 8.360 nan 0.000 0.452 25 N N -0.089 118.611 118.700 0.000 0.000 2.061 25 N HA -0.165 4.575 4.740 0.000 0.000 0.193 25 N C 1.889 177.392 175.510 -0.012 0.000 1.030 25 N CA 1.744 54.790 53.050 -0.007 0.000 0.856 25 N CB -0.651 37.830 38.487 -0.011 0.000 1.023 25 N HN 0.109 nan 8.380 nan 0.000 0.424 26 V N 1.584 121.489 119.914 -0.016 0.000 2.332 26 V HA -0.221 3.899 4.120 0.000 0.000 0.248 26 V C 2.206 178.292 176.094 -0.015 0.000 1.055 26 V CA 1.542 63.828 62.300 -0.024 0.000 1.038 26 V CB -0.425 31.376 31.823 -0.036 0.000 0.651 26 V HN 0.334 nan 8.190 nan 0.000 0.450 27 K N 0.170 120.565 120.400 -0.008 0.000 2.103 27 K HA -0.169 4.151 4.320 0.000 0.000 0.207 27 K C 2.282 178.881 176.600 -0.002 0.000 1.048 27 K CA 1.518 57.803 56.287 -0.003 0.000 0.930 27 K CB -0.407 32.094 32.500 0.001 0.000 0.716 27 K HN 0.503 nan 8.250 nan 0.000 0.444 28 A N 1.683 124.501 122.820 -0.003 0.000 1.898 28 A HA -0.176 4.144 4.320 0.000 0.000 0.216 28 A C 1.860 179.442 177.584 -0.004 0.000 1.181 28 A CA 1.421 53.456 52.037 -0.002 0.000 0.620 28 A CB -0.232 18.766 19.000 -0.003 0.000 0.819 28 A HN 0.182 nan 8.150 nan 0.000 0.442 29 K N -0.471 119.924 120.400 -0.008 0.000 2.097 29 K HA -0.041 4.279 4.320 0.000 0.000 0.206 29 K C 1.723 178.321 176.600 -0.004 0.000 1.049 29 K CA 1.463 57.744 56.287 -0.009 0.000 0.933 29 K CB -0.336 32.154 32.500 -0.017 0.000 0.717 29 K HN 0.522 nan 8.250 nan 0.000 0.442 30 I N 1.123 121.691 120.570 -0.003 0.000 2.252 30 I HA -0.306 3.864 4.170 0.000 0.000 0.245 30 I C 2.810 178.930 176.117 0.005 0.000 1.102 30 I CA 1.200 62.503 61.300 0.004 0.000 1.385 30 I CB -0.182 37.821 38.000 0.006 0.000 1.064 30 I HN 0.269 nan 8.210 nan 0.000 0.414 31 Q N 0.902 120.704 119.800 0.004 0.000 2.061 31 Q HA -0.271 4.069 4.340 0.000 0.000 0.204 31 Q C 1.709 177.712 176.000 0.004 0.000 0.984 31 Q CA 2.046 57.852 55.803 0.004 0.000 0.846 31 Q CB 0.000 28.740 28.738 0.003 0.000 0.902 31 Q HN 0.425 nan 8.270 nan 0.000 0.421 32 D N 0.326 120.728 120.400 0.002 0.000 2.133 32 D HA -0.164 4.476 4.640 0.000 0.000 0.195 32 D C 1.601 177.903 176.300 0.003 0.000 0.997 32 D CA 1.409 55.410 54.000 0.001 0.000 0.840 32 D CB 0.010 40.809 40.800 -0.001 0.000 0.947 32 D HN 0.320 nan 8.370 nan 0.000 0.452 33 K N -0.302 120.101 120.400 0.005 0.000 2.211 33 K HA 0.027 4.347 4.320 0.000 0.000 0.201 33 K C 1.263 177.869 176.600 0.010 0.000 1.052 33 K CA 0.619 56.911 56.287 0.008 0.000 0.973 33 K CB 0.519 33.025 32.500 0.010 0.000 0.766 33 K HN -0.004 nan 8.250 nan 0.000 0.466 34 E N -1.119 119.087 120.200 0.010 0.000 2.541 34 E HA 0.101 4.451 4.350 0.000 0.000 0.219 34 E C 0.873 177.478 176.600 0.009 0.000 0.922 34 E CA 0.494 56.901 56.400 0.011 0.000 1.095 34 E CB 1.438 31.147 29.700 0.014 0.000 1.112 34 E HN 0.350 nan 8.360 nan 0.000 0.516 35 G N 2.416 111.221 108.800 0.007 0.000 2.184 35 G HA2 -0.309 3.651 3.960 0.000 0.000 0.264 35 G HA3 -0.309 3.651 3.960 0.000 0.000 0.264 35 G C 0.317 175.221 174.900 0.007 0.000 0.975 35 G CA 0.497 45.601 45.100 0.006 0.000 0.642 35 G HN 0.292 nan 8.290 nan 0.000 0.536 36 I N 2.497 123.072 120.570 0.008 0.000 2.379 36 I HA 0.574 4.744 4.170 0.000 0.000 0.290 36 I C -1.910 174.211 176.117 0.007 0.000 1.063 36 I CA -3.541 57.764 61.300 0.008 0.000 1.351 36 I CB 0.628 38.635 38.000 0.011 0.000 1.410 36 I HN -0.083 nan 8.210 nan 0.000 0.505 37 P HA 0.176 nan 4.420 nan 0.000 0.268 37 P C -2.316 174.988 177.300 0.006 0.000 1.205 37 P CA -1.130 61.974 63.100 0.006 0.000 0.771 37 P CB -0.035 31.668 31.700 0.005 0.000 0.858 38 P HA -0.250 nan 4.420 nan 0.000 0.216 38 P C 1.163 178.467 177.300 0.008 0.000 1.154 38 P CA 1.714 64.818 63.100 0.006 0.000 0.865 38 P CB -0.306 31.397 31.700 0.006 0.000 0.789 39 D N -0.454 119.951 120.400 0.007 0.000 2.309 39 D HA -0.202 4.438 4.640 0.000 0.000 0.212 39 D C 1.295 177.600 176.300 0.008 0.000 0.968 39 D CA 1.062 55.067 54.000 0.008 0.000 0.882 39 D CB -0.596 40.209 40.800 0.007 0.000 0.918 39 D HN 0.311 nan 8.370 nan 0.000 0.503 40 Q N -0.277 119.528 119.800 0.008 0.000 2.360 40 Q HA 0.115 4.455 4.340 0.000 0.000 0.202 40 Q C 0.175 176.181 176.000 0.010 0.000 0.915 40 Q CA 0.061 55.868 55.803 0.008 0.000 0.943 40 Q CB 0.533 29.276 28.738 0.008 0.000 1.064 40 Q HN 0.404 nan 8.270 nan 0.000 0.511 41 Q N 1.136 120.942 119.800 0.010 0.000 2.307 41 Q HA 0.386 4.726 4.340 0.000 0.000 0.262 41 Q C -0.748 175.258 176.000 0.011 0.000 0.961 41 Q CA -0.356 55.454 55.803 0.011 0.000 0.882 41 Q CB 1.794 30.538 28.738 0.010 0.000 1.264 41 Q HN 0.016 nan 8.270 nan 0.000 0.446 42 R N 3.730 124.238 120.500 0.014 0.000 2.393 42 R HA 0.470 4.810 4.340 0.000 0.000 0.315 42 R C -1.448 174.862 176.300 0.017 0.000 0.952 42 R CA -0.395 55.712 56.100 0.012 0.000 0.842 42 R CB 0.716 31.023 30.300 0.012 0.000 1.163 42 R HN 0.574 nan 8.270 nan 0.000 0.450 43 L N 5.954 127.180 121.223 0.005 0.000 2.322 43 L HA 0.565 4.905 4.340 0.000 0.000 0.279 43 L C -0.394 176.476 176.870 -0.000 0.000 1.036 43 L CA -0.858 53.986 54.840 0.006 0.000 0.807 43 L CB 1.793 43.837 42.059 -0.025 0.000 1.226 43 L HN 0.589 nan 8.230 nan 0.000 0.433 44 I N 2.552 123.153 120.570 0.053 0.000 2.582 44 I HA 0.472 4.642 4.170 0.000 0.000 0.292 44 I C -1.231 174.981 176.117 0.159 0.000 1.066 44 I CA -0.476 60.868 61.300 0.072 0.000 1.053 44 I CB 2.348 40.407 38.000 0.098 0.000 1.241 44 I HN 0.347 nan 8.210 nan 0.000 0.421 45 F N 4.873 124.772 119.950 -0.085 0.000 2.615 45 F HA 0.621 5.148 4.527 0.000 0.000 0.312 45 F C 0.355 176.134 175.800 -0.036 0.000 1.119 45 F CA -0.343 57.615 58.000 -0.069 0.000 0.979 45 F CB 1.952 40.877 39.000 -0.125 0.000 1.266 45 F HN 0.649 nan 8.300 nan 0.000 0.444 46 A N 3.443 125.888 122.820 -0.623 0.000 2.745 46 A HA 0.146 4.466 4.320 0.000 0.000 0.296 46 A C 1.740 179.245 177.584 -0.133 0.000 1.500 46 A CA 1.675 53.476 52.037 -0.393 0.000 0.766 46 A CB -2.203 16.615 19.000 -0.304 0.000 1.030 46 A HN 2.786 nan 8.150 nan 0.000 0.489 47 G N -3.206 105.541 108.800 -0.089 0.000 2.220 47 G HA2 0.208 4.168 3.960 0.000 0.000 0.269 47 G HA3 0.208 4.168 3.960 0.000 0.000 0.269 47 G C 0.584 175.481 174.900 -0.004 0.000 0.977 47 G CA 1.959 47.041 45.100 -0.031 0.000 0.634 47 G HN 2.516 nan 8.290 nan 0.000 0.539 48 K N 0.620 121.021 120.400 0.002 0.000 2.185 48 K HA 0.758 5.078 4.320 0.000 0.000 0.269 48 K C 0.365 176.952 176.600 -0.022 0.000 0.987 48 K CA -0.265 56.032 56.287 0.016 0.000 0.865 48 K CB 0.540 33.080 32.500 0.068 0.000 1.090 48 K HN 0.569 nan 8.250 nan 0.000 0.450 49 Q N 1.558 121.355 119.800 -0.006 0.000 2.271 49 Q HA 0.201 4.541 4.340 0.000 0.000 0.273 49 Q C -0.322 175.640 176.000 -0.063 0.000 1.051 49 Q CA -0.030 55.761 55.803 -0.020 0.000 0.901 49 Q CB 0.164 28.907 28.738 0.009 0.000 1.174 49 Q HN 0.584 nan 8.270 nan 0.000 0.385 50 L N 2.987 124.123 121.223 -0.146 0.000 2.349 50 L HA 0.203 4.543 4.340 0.000 0.000 0.275 50 L C 0.335 177.195 176.870 -0.016 0.000 1.115 50 L CA -0.111 54.560 54.840 -0.280 0.000 0.820 50 L CB 0.627 42.437 42.059 -0.415 0.000 1.135 50 L HN 0.529 nan 8.230 nan 0.000 0.445 51 E N 1.595 121.900 120.200 0.174 0.000 2.227 51 E HA 0.043 4.394 4.350 0.000 0.000 0.282 51 E C -0.102 176.582 176.600 0.140 0.000 1.015 51 E CA -0.671 55.828 56.400 0.164 0.000 0.823 51 E CB 1.456 31.270 29.700 0.190 0.000 1.081 51 E HN 0.492 nan 8.360 nan 0.000 0.396 52 D N 2.662 123.109 120.400 0.078 0.000 2.149 52 D HA -0.161 4.479 4.640 0.000 0.000 0.194 52 D C 1.733 178.067 176.300 0.057 0.000 1.001 52 D CA 1.442 55.476 54.000 0.056 0.000 0.849 52 D CB -0.109 40.712 40.800 0.035 0.000 0.939 52 D HN 0.691 nan 8.370 nan 0.000 0.449 53 G N -0.527 108.306 108.800 0.056 0.000 2.683 53 G HA2 0.065 4.025 3.960 0.000 0.000 0.213 53 G HA3 0.065 4.025 3.960 0.000 0.000 0.213 53 G C 0.992 175.910 174.900 0.031 0.000 1.142 53 G CA 0.438 45.559 45.100 0.035 0.000 0.793 53 G HN 0.501 nan 8.290 nan 0.000 0.534 54 R N 0.577 121.113 120.500 0.060 0.000 2.615 54 R HA 0.603 4.943 4.340 0.000 0.000 0.270 54 R C 0.810 177.138 176.300 0.047 0.000 1.081 54 R CA 0.309 56.417 56.100 0.013 0.000 1.154 54 R CB -0.611 29.664 30.300 -0.042 0.000 1.063 54 R HN 0.422 nan 8.270 nan 0.000 0.519 55 T N -1.329 113.216 114.554 -0.015 0.000 2.912 55 T HA 0.432 4.782 4.350 0.000 0.000 0.280 55 T C 1.161 175.892 174.700 0.052 0.000 0.989 55 T CA -0.713 61.393 62.100 0.009 0.000 0.995 55 T CB 0.941 69.795 68.868 -0.025 0.000 1.077 55 T HN 0.249 nan 8.240 nan 0.000 0.531 56 L N 1.494 122.732 121.223 0.025 0.000 2.046 56 L HA -0.032 4.308 4.340 0.000 0.000 0.208 56 L C 3.087 179.951 176.870 -0.010 0.000 1.077 56 L CA 2.185 57.026 54.840 0.001 0.000 0.747 56 L CB -1.596 40.424 42.059 -0.064 0.000 0.896 56 L HN 0.976 nan 8.230 nan 0.000 0.432 57 S N -1.386 114.299 115.700 -0.025 0.000 2.382 57 S HA -0.182 4.288 4.470 0.000 0.000 0.228 57 S C 1.673 176.252 174.600 -0.036 0.000 1.027 57 S CA 1.055 59.239 58.200 -0.027 0.000 0.991 57 S CB -0.597 62.586 63.200 -0.030 0.000 0.823 57 S HN 0.376 nan 8.310 nan 0.000 0.469 58 D N 1.095 121.446 120.400 -0.083 0.000 2.158 58 D HA -0.116 4.524 4.640 0.000 0.000 0.197 58 D C 0.992 177.155 176.300 -0.228 0.000 0.995 58 D CA 1.318 55.199 54.000 -0.198 0.000 0.846 58 D CB -0.370 40.226 40.800 -0.340 0.000 0.941 58 D HN 0.656 nan 8.370 nan 0.000 0.456 59 Y N -0.014 120.287 120.300 0.001 0.000 2.485 59 Y HA 0.134 4.684 4.550 0.000 0.000 0.260 59 Y C 0.414 176.368 175.900 0.090 0.000 1.173 59 Y CA -0.425 57.707 58.100 0.054 0.000 1.252 59 Y CB 0.131 38.617 38.460 0.043 0.000 1.123 59 Y HN -0.161 nan 8.280 nan 0.000 0.524 60 N N 0.502 119.286 118.700 0.139 0.000 2.747 60 N HA -0.218 4.522 4.740 0.000 0.000 0.249 60 N C -0.616 174.949 175.510 0.093 0.000 1.107 60 N CA 0.783 53.909 53.050 0.126 0.000 0.707 60 N CB -1.668 36.928 38.487 0.181 0.000 1.054 60 N HN 0.390 nan 8.380 nan 0.000 0.555 61 I N 1.411 121.917 120.570 -0.107 0.000 2.436 61 I HA -0.002 4.168 4.170 0.000 0.000 0.289 61 I C 1.147 177.171 176.117 -0.155 0.000 1.083 61 I CA 0.386 61.465 61.300 -0.367 0.000 1.372 61 I CB 0.461 38.107 38.000 -0.590 0.000 1.408 61 I HN 0.006 nan 8.210 nan 0.000 0.516 62 Q N 5.702 125.457 119.800 -0.076 0.000 2.699 62 Q HA 0.391 4.731 4.340 0.000 0.000 0.240 62 Q C -0.405 175.560 176.000 -0.058 0.000 1.033 62 Q CA -1.179 54.600 55.803 -0.040 0.000 0.938 62 Q CB 1.470 30.215 28.738 0.013 0.000 1.312 62 Q HN 0.490 nan 8.270 nan 0.000 0.507 63 K N 1.005 121.378 120.400 -0.046 0.000 2.382 63 K HA -0.007 4.313 4.320 0.000 0.000 0.275 63 K C -0.439 176.130 176.600 -0.051 0.000 1.009 63 K CA 0.001 56.245 56.287 -0.071 0.000 0.970 63 K CB 0.610 33.077 32.500 -0.054 0.000 0.934 63 K HN 0.495 nan 8.250 nan 0.000 0.479 64 E N -0.647 119.473 120.200 -0.133 0.000 3.628 64 E HA -0.161 4.189 4.350 0.000 0.000 0.309 64 E C -0.746 175.916 176.600 0.103 0.000 0.839 64 E CA 0.967 57.341 56.400 -0.043 0.000 1.123 64 E CB -1.841 27.935 29.700 0.127 0.000 1.568 64 E HN 0.744 nan 8.360 nan 0.000 0.440 65 S N 0.361 116.070 115.700 0.016 0.000 2.584 65 S HA 0.323 4.793 4.470 0.000 0.000 0.270 65 S C 0.427 175.116 174.600 0.147 0.000 1.346 65 S CA 0.199 58.466 58.200 0.112 0.000 1.018 65 S CB 1.137 64.347 63.200 0.016 0.000 0.899 65 S HN 0.154 nan 8.310 nan 0.000 0.542 66 T N 3.095 117.783 114.554 0.222 0.000 2.809 66 T HA 0.471 4.821 4.350 0.000 0.000 0.284 66 T C -0.356 174.399 174.700 0.092 0.000 0.992 66 T CA -0.524 61.667 62.100 0.152 0.000 0.957 66 T CB 0.369 69.286 68.868 0.082 0.000 0.942 66 T HN 0.333 nan 8.240 nan 0.000 0.439 67 L N 2.920 124.153 121.223 0.017 0.000 2.360 67 L HA 0.552 4.892 4.340 0.000 0.000 0.271 67 L C 0.100 176.913 176.870 -0.095 0.000 1.057 67 L CA -1.057 53.793 54.840 0.018 0.000 0.803 67 L CB 0.750 42.801 42.059 -0.012 0.000 1.207 67 L HN 0.654 nan 8.230 nan 0.000 0.445 68 H N 1.268 120.395 119.070 0.096 0.000 2.467 68 H HA 0.477 5.033 4.556 0.000 0.000 0.331 68 H C -0.743 174.606 175.328 0.034 0.000 1.120 68 H CA -0.593 55.489 56.048 0.056 0.000 1.270 68 H CB 2.117 31.902 29.762 0.039 0.000 1.466 68 H HN 0.310 nan 8.280 nan 0.000 0.504 69 L N 4.013 125.337 121.223 0.168 0.000 2.313 69 L HA 0.574 4.914 4.340 0.000 0.000 0.283 69 L C -1.462 175.450 176.870 0.071 0.000 1.013 69 L CA -0.490 54.404 54.840 0.090 0.000 0.816 69 L CB 1.234 43.332 42.059 0.064 0.000 1.236 69 L HN 0.458 nan 8.230 nan 0.000 0.419 70 V N 5.409 125.350 119.914 0.045 0.000 2.789 70 V HA 0.427 4.547 4.120 0.000 0.000 0.311 70 V C -0.589 175.516 176.094 0.017 0.000 1.073 70 V CA -0.839 61.476 62.300 0.025 0.000 0.921 70 V CB 2.290 34.122 31.823 0.016 0.000 1.009 70 V HN 0.622 nan 8.190 nan 0.000 0.426 71 L N 4.662 125.892 121.223 0.011 0.000 2.499 71 L HA 0.301 4.641 4.340 0.000 0.000 0.273 71 L C 0.463 177.338 176.870 0.007 0.000 1.195 71 L CA 0.791 55.636 54.840 0.009 0.000 0.882 71 L CB 0.080 42.142 42.059 0.006 0.000 1.133 71 L HN 0.606 nan 8.230 nan 0.000 0.483 72 R N 3.162 123.666 120.500 0.007 0.000 2.295 72 R HA 0.557 4.897 4.340 0.000 0.000 0.324 72 R C -1.032 175.271 176.300 0.005 0.000 0.968 72 R CA -0.761 55.343 56.100 0.007 0.000 0.837 72 R CB 0.763 31.068 30.300 0.008 0.000 1.133 72 R HN 0.387 nan 8.270 nan 0.000 0.450 73 L N 3.301 124.527 121.223 0.004 0.000 2.387 73 L HA 0.480 4.820 4.340 0.000 0.000 0.266 73 L C 0.511 177.383 176.870 0.004 0.000 1.059 73 L CA -0.462 54.380 54.840 0.004 0.000 0.801 73 L CB 1.068 43.129 42.059 0.002 0.000 1.223 73 L HN 0.562 nan 8.230 nan 0.000 0.456 74 R N 0.354 120.856 120.500 0.004 0.000 2.543 74 R HA 0.448 4.788 4.340 0.000 0.000 0.277 74 R C 0.277 176.579 176.300 0.003 0.000 1.074 74 R CA 0.376 56.478 56.100 0.004 0.000 1.076 74 R CB 0.393 30.695 30.300 0.003 0.000 0.993 74 R HN 0.890 nan 8.270 nan 0.000 0.459 75 G N 1.387 110.189 108.800 0.004 0.000 2.474 75 G HA2 0.244 4.204 3.960 0.000 0.000 0.182 75 G HA3 0.244 4.204 3.960 0.000 0.000 0.182 75 G C 0.141 175.043 174.900 0.003 0.000 1.702 75 G CA 0.282 45.384 45.100 0.003 0.000 0.708 75 G HN 0.649 nan 8.290 nan 0.000 0.753 76 G N 0.000 108.802 108.800 0.004 0.000 5.446 76 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 76 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 76 G CA 0.000 45.102 45.100 0.004 0.000 0.502 76 G HN 0.000 nan 8.290 nan 0.000 0.925