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 3nob_1_H DATA FIRST_RESID 0 DATA SEQUENCE HMQIFVKTLT GKTITLEVEP SDTIENVKAK IQDKEGIPPD QQRLIFAGKQ DATA SEQUENCE LEDGRTLSDY NIQKESTLHL VLRLRGG 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 H HA 0.000 nan 4.556 nan 0.000 0.000 0 H C 0.000 175.298 175.328 -0.051 0.000 0.000 0 H CA 0.000 56.023 56.048 -0.041 0.000 0.000 0 H CB 0.000 29.737 29.762 -0.041 0.000 0.000 1 M N 1.210 120.771 119.600 -0.064 0.000 2.537 1 M HA 0.682 5.162 4.480 0.000 0.000 0.324 1 M C -0.129 176.100 176.300 -0.119 0.000 1.187 1 M CA -0.899 54.353 55.300 -0.080 0.000 0.993 1 M CB 2.344 34.899 32.600 -0.075 0.000 1.666 1 M HN 0.748 nan 8.290 nan 0.000 0.461 2 Q N 3.187 122.893 119.800 -0.156 0.000 2.241 2 Q HA 0.738 5.078 4.340 0.000 0.000 0.254 2 Q C -1.418 174.360 176.000 -0.370 0.000 0.917 2 Q CA -0.759 54.891 55.803 -0.254 0.000 0.919 2 Q CB 1.437 30.011 28.738 -0.273 0.000 1.237 2 Q HN 0.865 nan 8.270 nan 0.000 0.434 3 I N -0.654 119.655 120.570 -0.435 0.000 2.969 3 I HA 0.591 4.761 4.170 0.000 0.000 0.307 3 I C -1.456 174.327 176.117 -0.556 0.000 1.149 3 I CA -1.260 59.761 61.300 -0.464 0.000 1.008 3 I CB 1.823 39.679 38.000 -0.239 0.000 1.232 3 I HN 0.454 nan 8.210 nan 0.000 0.435 4 F N 2.748 122.668 119.950 -0.050 0.000 2.458 4 F HA 0.712 5.239 4.527 0.000 0.000 0.330 4 F C -0.099 175.662 175.800 -0.064 0.000 1.082 4 F CA -1.062 56.910 58.000 -0.045 0.000 0.995 4 F CB 2.035 41.014 39.000 -0.035 0.000 1.170 4 F HN 0.103 nan 8.300 nan 0.000 0.478 5 V N 2.556 122.550 119.914 0.132 0.000 2.444 5 V HA 0.388 4.508 4.120 0.000 0.000 0.294 5 V C -0.531 175.600 176.094 0.062 0.000 1.022 5 V CA -1.005 61.328 62.300 0.055 0.000 0.850 5 V CB 1.629 33.468 31.823 0.027 0.000 0.992 5 V HN 0.674 nan 8.190 nan 0.000 0.426 6 K N 3.058 123.478 120.400 0.034 0.000 2.292 6 K HA 0.691 5.011 4.320 0.000 0.000 0.257 6 K C 0.066 176.741 176.600 0.126 0.000 0.940 6 K CA -0.397 55.931 56.287 0.069 0.000 0.811 6 K CB 1.825 34.356 32.500 0.053 0.000 1.120 6 K HN 0.866 nan 8.250 nan 0.000 0.428 7 T N 0.572 115.184 114.554 0.097 0.000 2.910 7 T HA 0.162 4.512 4.350 0.000 0.000 0.279 7 T C 1.227 175.974 174.700 0.078 0.000 0.989 7 T CA -1.049 61.102 62.100 0.086 0.000 0.968 7 T CB 0.704 69.604 68.868 0.052 0.000 1.135 7 T HN 0.435 nan 8.240 nan 0.000 0.562 8 L N 1.362 122.614 121.223 0.048 0.000 2.042 8 L HA -0.078 4.262 4.340 0.000 0.000 0.210 8 L C 2.512 179.394 176.870 0.020 0.000 1.076 8 L CA 2.896 57.750 54.840 0.023 0.000 0.749 8 L CB -1.802 40.261 42.059 0.007 0.000 0.893 8 L HN 1.092 nan 8.230 nan 0.000 0.432 9 T N -3.457 111.110 114.554 0.022 0.000 3.155 9 T HA 0.105 4.455 4.350 0.000 0.000 0.264 9 T C 1.526 176.236 174.700 0.017 0.000 1.160 9 T CA 0.913 63.023 62.100 0.016 0.000 1.075 9 T CB -0.324 68.552 68.868 0.015 0.000 0.921 9 T HN 0.633 nan 8.240 nan 0.000 0.533 10 G N 1.271 110.087 108.800 0.026 0.000 2.363 10 G HA2 -0.278 3.682 3.960 0.000 0.000 0.238 10 G HA3 -0.278 3.682 3.960 0.000 0.000 0.238 10 G C 0.223 175.136 174.900 0.021 0.000 1.062 10 G CA -0.007 45.107 45.100 0.023 0.000 0.629 10 G HN 0.620 nan 8.290 nan 0.000 0.514 11 K N 2.021 122.434 120.400 0.021 0.000 2.550 11 K HA 0.301 4.621 4.320 0.000 0.000 0.280 11 K C 0.026 176.645 176.600 0.031 0.000 0.987 11 K CA 1.038 57.338 56.287 0.022 0.000 1.048 11 K CB 0.297 32.811 32.500 0.022 0.000 0.879 11 K HN 0.379 nan 8.250 nan 0.000 0.491 12 T N 3.324 117.897 114.554 0.032 0.000 2.861 12 T HA 0.589 4.940 4.350 0.000 0.000 0.287 12 T C 0.221 174.970 174.700 0.081 0.000 1.003 12 T CA -0.814 61.319 62.100 0.055 0.000 0.977 12 T CB 1.041 69.926 68.868 0.028 0.000 0.996 12 T HN 0.560 nan 8.240 nan 0.000 0.448 13 I N 0.083 120.713 120.570 0.100 0.000 2.693 13 I HA 0.841 5.011 4.170 0.000 0.000 0.303 13 I C -0.047 176.145 176.117 0.125 0.000 1.025 13 I CA -0.927 60.429 61.300 0.092 0.000 1.086 13 I CB 2.348 40.377 38.000 0.049 0.000 1.268 13 I HN 0.636 nan 8.210 nan 0.000 0.440 14 T N 3.342 117.944 114.554 0.080 0.000 2.895 14 T HA 0.754 5.104 4.350 0.000 0.000 0.283 14 T C -0.617 174.039 174.700 -0.074 0.000 1.014 14 T CA -0.726 61.362 62.100 -0.020 0.000 1.037 14 T CB 1.694 70.544 68.868 -0.030 0.000 1.006 14 T HN 0.610 nan 8.240 nan 0.000 0.468 15 L N 1.763 122.899 121.223 -0.145 0.000 2.431 15 L HA 0.492 4.832 4.340 0.000 0.000 0.266 15 L C -0.336 176.452 176.870 -0.136 0.000 0.978 15 L CA -1.040 53.734 54.840 -0.111 0.000 0.822 15 L CB 2.364 44.369 42.059 -0.090 0.000 1.310 15 L HN 0.622 nan 8.230 nan 0.000 0.409 16 E N 3.392 123.533 120.200 -0.098 0.000 2.167 16 E HA 0.470 4.820 4.350 0.000 0.000 0.284 16 E C -0.554 176.000 176.600 -0.077 0.000 1.016 16 E CA -0.112 56.233 56.400 -0.091 0.000 0.817 16 E CB 2.101 31.760 29.700 -0.068 0.000 1.080 16 E HN 0.398 nan 8.360 nan 0.000 0.397 17 V N -0.122 119.742 119.914 -0.083 0.000 3.156 17 V HA 0.618 4.738 4.120 0.000 0.000 0.310 17 V C -0.303 175.755 176.094 -0.060 0.000 1.234 17 V CA -1.008 61.251 62.300 -0.069 0.000 1.065 17 V CB 2.298 34.074 31.823 -0.080 0.000 1.088 17 V HN 0.475 nan 8.190 nan 0.000 0.451 18 E N 0.515 120.686 120.200 -0.049 0.000 2.312 18 E HA 0.451 4.801 4.350 0.000 0.000 0.267 18 E C -2.360 174.216 176.600 -0.040 0.000 0.894 18 E CA -1.918 54.457 56.400 -0.041 0.000 0.773 18 E CB 2.608 32.289 29.700 -0.032 0.000 1.241 18 E HN 0.504 nan 8.360 nan 0.000 0.432 19 P HA -0.177 nan 4.420 nan 0.000 0.221 19 P C 1.055 178.339 177.300 -0.027 0.000 1.145 19 P CA 1.227 64.307 63.100 -0.033 0.000 0.795 19 P CB 0.186 31.869 31.700 -0.028 0.000 0.775 20 S N -2.927 112.758 115.700 -0.024 0.000 2.558 20 S HA 0.029 4.499 4.470 0.000 0.000 0.217 20 S C 0.682 175.272 174.600 -0.016 0.000 0.975 20 S CA -0.163 58.024 58.200 -0.020 0.000 0.912 20 S CB -0.802 62.387 63.200 -0.019 0.000 0.776 20 S HN -0.004 nan 8.310 nan 0.000 0.526 21 D N 4.035 124.423 120.400 -0.019 0.000 2.458 21 D HA 0.160 4.800 4.640 0.000 0.000 0.243 21 D C 0.736 177.035 176.300 -0.002 0.000 1.146 21 D CA 0.624 54.616 54.000 -0.015 0.000 0.877 21 D CB 1.206 41.992 40.800 -0.024 0.000 1.176 21 D HN 0.517 nan 8.370 nan 0.000 0.461 22 T N -0.142 114.414 114.554 0.004 0.000 2.860 22 T HA 0.102 4.452 4.350 0.000 0.000 0.299 22 T C 1.825 176.541 174.700 0.027 0.000 1.045 22 T CA -0.878 61.235 62.100 0.021 0.000 1.071 22 T CB 0.732 69.611 68.868 0.018 0.000 0.985 22 T HN 0.126 nan 8.240 nan 0.000 0.537 23 I N 0.635 121.237 120.570 0.054 0.000 2.264 23 I HA -0.089 4.081 4.170 0.000 0.000 0.248 23 I C 2.552 178.680 176.117 0.018 0.000 1.111 23 I CA 1.482 62.806 61.300 0.039 0.000 1.382 23 I CB -1.572 36.465 38.000 0.063 0.000 1.060 23 I HN 0.823 nan 8.210 nan 0.000 0.418 24 E N 1.600 121.813 120.200 0.022 0.000 2.085 24 E HA -0.209 4.141 4.350 0.000 0.000 0.194 24 E C 1.911 178.513 176.600 0.005 0.000 0.994 24 E CA 1.399 57.807 56.400 0.013 0.000 0.801 24 E CB -0.157 29.552 29.700 0.014 0.000 0.743 24 E HN 0.347 nan 8.360 nan 0.000 0.453 25 N N -0.197 118.505 118.700 0.003 0.000 2.036 25 N HA -0.157 4.583 4.740 0.000 0.000 0.195 25 N C 1.870 177.374 175.510 -0.010 0.000 1.037 25 N CA 1.747 54.794 53.050 -0.005 0.000 0.855 25 N CB -0.614 37.869 38.487 -0.007 0.000 1.033 25 N HN 0.103 nan 8.380 nan 0.000 0.423 26 V N 1.657 121.563 119.914 -0.013 0.000 2.287 26 V HA -0.237 3.883 4.120 0.000 0.000 0.248 26 V C 2.193 178.278 176.094 -0.016 0.000 1.053 26 V CA 1.585 63.872 62.300 -0.022 0.000 1.027 26 V CB -0.437 31.367 31.823 -0.031 0.000 0.646 26 V HN 0.346 nan 8.190 nan 0.000 0.447 27 K N 0.218 120.613 120.400 -0.008 0.000 2.103 27 K HA -0.163 4.157 4.320 0.000 0.000 0.207 27 K C 2.312 178.910 176.600 -0.003 0.000 1.048 27 K CA 1.491 57.776 56.287 -0.003 0.000 0.930 27 K CB -0.439 32.062 32.500 0.002 0.000 0.716 27 K HN 0.500 nan 8.250 nan 0.000 0.444 28 A N 1.952 124.770 122.820 -0.004 0.000 1.902 28 A HA -0.202 4.118 4.320 0.000 0.000 0.217 28 A C 1.880 179.460 177.584 -0.007 0.000 1.181 28 A CA 1.533 53.568 52.037 -0.004 0.000 0.623 28 A CB -0.275 18.723 19.000 -0.004 0.000 0.818 28 A HN 0.207 nan 8.150 nan 0.000 0.443 29 K N -0.462 119.931 120.400 -0.011 0.000 2.097 29 K HA -0.036 4.284 4.320 0.000 0.000 0.206 29 K C 1.774 178.367 176.600 -0.011 0.000 1.049 29 K CA 1.450 57.729 56.287 -0.014 0.000 0.933 29 K CB -0.369 32.117 32.500 -0.023 0.000 0.717 29 K HN 0.530 nan 8.250 nan 0.000 0.442 30 I N 1.382 121.947 120.570 -0.009 0.000 2.226 30 I HA -0.315 3.856 4.170 0.000 0.000 0.245 30 I C 2.861 178.978 176.117 0.000 0.000 1.100 30 I CA 1.260 62.559 61.300 -0.003 0.000 1.374 30 I CB -0.257 37.743 38.000 -0.000 0.000 1.057 30 I HN 0.282 nan 8.210 nan 0.000 0.413 31 Q N 0.986 120.786 119.800 -0.000 0.000 2.084 31 Q HA -0.265 4.075 4.340 0.000 0.000 0.202 31 Q C 1.649 177.649 176.000 0.000 0.000 0.978 31 Q CA 1.942 57.745 55.803 0.001 0.000 0.844 31 Q CB 0.002 28.741 28.738 0.001 0.000 0.898 31 Q HN 0.416 nan 8.270 nan 0.000 0.426 32 D N 0.094 120.492 120.400 -0.002 0.000 2.190 32 D HA -0.158 4.482 4.640 0.000 0.000 0.200 32 D C 1.563 177.862 176.300 -0.001 0.000 0.992 32 D CA 1.112 55.110 54.000 -0.003 0.000 0.854 32 D CB 0.121 40.917 40.800 -0.006 0.000 0.936 32 D HN 0.222 nan 8.370 nan 0.000 0.462 33 K N -0.033 120.366 120.400 -0.000 0.000 2.244 33 K HA 0.087 4.407 4.320 0.000 0.000 0.200 33 K C 1.441 178.044 176.600 0.005 0.000 1.052 33 K CA 0.547 56.836 56.287 0.002 0.000 0.980 33 K CB 0.507 33.009 32.500 0.003 0.000 0.838 33 K HN 0.109 nan 8.250 nan 0.000 0.481 34 E N -0.568 119.636 120.200 0.006 0.000 2.539 34 E HA 0.129 4.479 4.350 0.000 0.000 0.215 34 E C 0.785 177.389 176.600 0.007 0.000 0.965 34 E CA 0.432 56.837 56.400 0.008 0.000 1.019 34 E CB 0.920 30.627 29.700 0.011 0.000 1.059 34 E HN 0.362 nan 8.360 nan 0.000 0.496 35 G N 2.314 111.117 108.800 0.005 0.000 2.175 35 G HA2 -0.301 3.659 3.960 0.000 0.000 0.265 35 G HA3 -0.301 3.659 3.960 0.000 0.000 0.265 35 G C 0.397 175.301 174.900 0.005 0.000 0.979 35 G CA 0.443 45.546 45.100 0.004 0.000 0.663 35 G HN 0.289 nan 8.290 nan 0.000 0.533 36 I N 1.942 122.515 120.570 0.006 0.000 2.379 36 I HA 0.222 4.392 4.170 0.000 0.000 0.290 36 I C -1.733 174.388 176.117 0.006 0.000 1.063 36 I CA -2.124 59.180 61.300 0.007 0.000 1.351 36 I CB 0.893 38.899 38.000 0.009 0.000 1.410 36 I HN -0.128 nan 8.210 nan 0.000 0.505 37 P HA 0.031 nan 4.420 nan 0.000 0.266 37 P C -2.041 175.263 177.300 0.006 0.000 1.193 37 P CA -0.875 62.228 63.100 0.005 0.000 0.770 37 P CB 0.059 31.762 31.700 0.005 0.000 0.836 38 P HA -0.178 nan 4.420 nan 0.000 0.218 38 P C 0.906 178.210 177.300 0.007 0.000 1.149 38 P CA 1.455 64.558 63.100 0.006 0.000 0.817 38 P CB -0.215 31.489 31.700 0.005 0.000 0.785 39 D N -0.612 119.792 120.400 0.007 0.000 2.312 39 D HA -0.165 4.475 4.640 0.000 0.000 0.211 39 D C 1.351 177.655 176.300 0.008 0.000 0.964 39 D CA 1.032 55.037 54.000 0.008 0.000 0.877 39 D CB -1.076 39.729 40.800 0.007 0.000 0.924 39 D HN 0.250 nan 8.370 nan 0.000 0.515 40 Q N -0.438 119.367 119.800 0.008 0.000 2.246 40 Q HA 0.166 4.506 4.340 0.000 0.000 0.202 40 Q C -0.109 175.897 176.000 0.010 0.000 0.883 40 Q CA -0.021 55.787 55.803 0.008 0.000 0.952 40 Q CB 0.463 29.206 28.738 0.008 0.000 1.078 40 Q HN 0.399 nan 8.270 nan 0.000 0.493 41 Q N 0.856 120.662 119.800 0.010 0.000 2.333 41 Q HA 0.458 4.799 4.340 0.000 0.000 0.267 41 Q C -0.872 175.135 176.000 0.012 0.000 1.012 41 Q CA -0.476 55.335 55.803 0.012 0.000 0.824 41 Q CB 2.352 31.097 28.738 0.011 0.000 1.290 41 Q HN 0.018 nan 8.270 nan 0.000 0.449 42 R N 3.099 123.608 120.500 0.015 0.000 2.494 42 R HA 0.547 4.887 4.340 0.000 0.000 0.305 42 R C -1.476 174.835 176.300 0.019 0.000 0.959 42 R CA -0.451 55.658 56.100 0.014 0.000 0.864 42 R CB 0.937 31.245 30.300 0.014 0.000 1.159 42 R HN 0.591 nan 8.270 nan 0.000 0.446 43 L N 5.497 126.725 121.223 0.009 0.000 2.322 43 L HA 0.539 4.879 4.340 0.000 0.000 0.281 43 L C -0.580 176.297 176.870 0.011 0.000 1.014 43 L CA -1.015 53.832 54.840 0.011 0.000 0.815 43 L CB 1.780 43.830 42.059 -0.015 0.000 1.247 43 L HN 0.527 nan 8.230 nan 0.000 0.421 44 I N 3.064 123.674 120.570 0.068 0.000 2.608 44 I HA 0.459 4.629 4.170 0.000 0.000 0.295 44 I C -0.963 175.281 176.117 0.211 0.000 1.049 44 I CA -0.536 60.821 61.300 0.095 0.000 1.063 44 I CB 1.973 40.033 38.000 0.100 0.000 1.248 44 I HN 0.373 nan 8.210 nan 0.000 0.424 45 F N 4.457 124.393 119.950 -0.023 0.000 2.588 45 F HA 0.623 5.150 4.527 -0.000 0.000 0.318 45 F C 0.589 176.404 175.800 0.024 0.000 1.155 45 F CA -0.317 57.684 58.000 0.002 0.000 0.967 45 F CB 1.711 40.666 39.000 -0.075 0.000 1.236 45 F HN 0.728 nan 8.300 nan 0.000 0.455 46 A N 3.572 126.026 122.820 -0.610 0.000 2.826 46 A HA 0.102 4.422 4.320 0.000 0.000 0.274 46 A C 1.828 179.298 177.584 -0.189 0.000 1.443 46 A CA 1.775 53.518 52.037 -0.489 0.000 0.833 46 A CB -2.166 16.435 19.000 -0.665 0.000 1.023 46 A HN 2.756 nan 8.150 nan 0.000 0.600 47 G N -2.288 106.453 108.800 -0.097 0.000 2.217 47 G HA2 -0.257 3.703 3.960 0.000 0.000 0.246 47 G HA3 -0.257 3.703 3.960 0.000 0.000 0.246 47 G C 0.116 175.001 174.900 -0.025 0.000 0.990 47 G CA 0.900 45.968 45.100 -0.054 0.000 0.627 47 G HN 1.095 nan 8.290 nan 0.000 0.522 48 K N 1.159 121.549 120.400 -0.017 0.000 2.248 48 K HA 0.388 4.708 4.320 0.000 0.000 0.281 48 K C 0.529 177.109 176.600 -0.032 0.000 1.054 48 K CA -0.384 55.903 56.287 -0.000 0.000 0.903 48 K CB 1.013 33.537 32.500 0.039 0.000 1.077 48 K HN 0.380 nan 8.250 nan 0.000 0.474 49 Q N 4.457 124.243 119.800 -0.022 0.000 2.289 49 Q HA 0.090 4.430 4.340 0.000 0.000 0.273 49 Q C -0.878 175.064 176.000 -0.097 0.000 1.029 49 Q CA -0.147 55.635 55.803 -0.035 0.000 0.896 49 Q CB 0.508 29.244 28.738 -0.003 0.000 1.182 49 Q HN 0.485 nan 8.270 nan 0.000 0.385 50 L N 3.653 124.778 121.223 -0.163 0.000 2.334 50 L HA 0.377 4.718 4.340 0.000 0.000 0.277 50 L C 0.055 176.908 176.870 -0.028 0.000 1.075 50 L CA -0.435 54.237 54.840 -0.281 0.000 0.804 50 L CB 1.161 43.002 42.059 -0.362 0.000 1.174 50 L HN 0.662 nan 8.230 nan 0.000 0.438 51 E N 1.029 121.305 120.200 0.125 0.000 2.204 51 E HA 0.093 4.444 4.350 0.000 0.000 0.276 51 E C -0.316 176.355 176.600 0.118 0.000 0.974 51 E CA -0.768 55.710 56.400 0.129 0.000 0.815 51 E CB 1.753 31.548 29.700 0.158 0.000 1.119 51 E HN 0.500 nan 8.360 nan 0.000 0.393 52 D N 2.423 122.865 120.400 0.069 0.000 2.158 52 D HA -0.146 4.494 4.640 0.000 0.000 0.197 52 D C 1.776 178.110 176.300 0.056 0.000 0.995 52 D CA 1.365 55.396 54.000 0.052 0.000 0.846 52 D CB -0.188 40.632 40.800 0.033 0.000 0.941 52 D HN 0.711 nan 8.370 nan 0.000 0.456 53 G N -0.106 108.728 108.800 0.057 0.000 2.511 53 G HA2 -0.113 3.847 3.960 0.000 0.000 0.217 53 G HA3 -0.113 3.847 3.960 0.000 0.000 0.217 53 G C 0.883 175.806 174.900 0.039 0.000 1.133 53 G CA -0.032 45.091 45.100 0.040 0.000 0.792 53 G HN 0.174 nan 8.290 nan 0.000 0.539 54 R N 0.132 120.677 120.500 0.074 0.000 2.543 54 R HA 0.483 4.823 4.340 0.000 0.000 0.268 54 R C 0.410 176.750 176.300 0.067 0.000 1.067 54 R CA -0.097 56.026 56.100 0.038 0.000 1.142 54 R CB 0.730 31.025 30.300 -0.009 0.000 1.110 54 R HN 0.208 nan 8.270 nan 0.000 0.549 55 T N -2.032 112.521 114.554 -0.002 0.000 2.912 55 T HA 0.263 4.613 4.350 0.000 0.000 0.280 55 T C 1.462 176.201 174.700 0.065 0.000 0.989 55 T CA -0.888 61.223 62.100 0.018 0.000 0.995 55 T CB 0.700 69.555 68.868 -0.021 0.000 1.077 55 T HN 0.428 nan 8.240 nan 0.000 0.531 56 L N 1.004 122.254 121.223 0.044 0.000 2.201 56 L HA -0.049 4.291 4.340 0.000 0.000 0.212 56 L C 3.038 179.920 176.870 0.020 0.000 1.105 56 L CA 1.385 56.248 54.840 0.038 0.000 0.775 56 L CB -0.704 41.331 42.059 -0.039 0.000 0.913 56 L HN 0.928 nan 8.230 nan 0.000 0.440 57 S N -1.491 114.202 115.700 -0.012 0.000 2.428 57 S HA -0.132 4.338 4.470 0.000 0.000 0.230 57 S C 1.464 176.034 174.600 -0.049 0.000 1.014 57 S CA 0.790 58.976 58.200 -0.023 0.000 0.957 57 S CB -0.258 62.925 63.200 -0.029 0.000 0.784 57 S HN 0.319 nan 8.310 nan 0.000 0.499 58 D N 1.000 121.330 120.400 -0.117 0.000 2.178 58 D HA -0.042 4.598 4.640 0.000 0.000 0.201 58 D C 0.754 176.857 176.300 -0.329 0.000 0.980 58 D CA 1.139 54.979 54.000 -0.267 0.000 0.842 58 D CB -0.314 40.226 40.800 -0.433 0.000 0.948 58 D HN 0.661 nan 8.370 nan 0.000 0.472 59 Y N -0.167 120.143 120.300 0.017 0.000 2.524 59 Y HA 0.156 4.707 4.550 0.001 0.000 0.266 59 Y C 0.372 176.317 175.900 0.075 0.000 1.180 59 Y CA -0.510 57.626 58.100 0.060 0.000 1.244 59 Y CB 0.140 38.640 38.460 0.067 0.000 1.125 59 Y HN -0.216 nan 8.280 nan 0.000 0.524 60 N N 0.559 119.333 118.700 0.124 0.000 2.725 60 N HA -0.215 4.525 4.740 0.000 0.000 0.249 60 N C -0.637 174.924 175.510 0.085 0.000 1.103 60 N CA 0.763 53.873 53.050 0.100 0.000 0.707 60 N CB -1.669 36.895 38.487 0.127 0.000 1.043 60 N HN 0.404 nan 8.380 nan 0.000 0.553 61 I N 0.921 121.478 120.570 -0.021 0.000 2.505 61 I HA -0.038 4.132 4.170 0.000 0.000 0.287 61 I C 1.028 177.079 176.117 -0.111 0.000 1.104 61 I CA 0.304 61.475 61.300 -0.215 0.000 1.387 61 I CB 0.445 38.200 38.000 -0.408 0.000 1.404 61 I HN -0.036 nan 8.210 nan 0.000 0.528 62 Q N 5.532 125.298 119.800 -0.058 0.000 2.286 62 Q HA 0.379 4.719 4.340 0.000 0.000 0.250 62 Q C -0.257 175.719 176.000 -0.039 0.000 1.021 62 Q CA -1.015 54.775 55.803 -0.023 0.000 0.930 62 Q CB 1.101 29.855 28.738 0.027 0.000 1.266 62 Q HN 0.420 nan 8.270 nan 0.000 0.491 63 K N 1.173 121.555 120.400 -0.029 0.000 2.485 63 K HA -0.098 4.222 4.320 0.000 0.000 0.277 63 K C -0.220 176.372 176.600 -0.012 0.000 0.990 63 K CA 0.465 56.724 56.287 -0.048 0.000 0.994 63 K CB 0.329 32.808 32.500 -0.035 0.000 0.906 63 K HN 0.418 nan 8.250 nan 0.000 0.488 64 E N -0.036 120.122 120.200 -0.069 0.000 3.801 64 E HA -0.178 4.172 4.350 0.000 0.000 0.319 64 E C -0.635 176.124 176.600 0.265 0.000 0.784 64 E CA 0.934 57.381 56.400 0.078 0.000 1.183 64 E CB -1.739 28.085 29.700 0.206 0.000 1.601 64 E HN 0.633 nan 8.360 nan 0.000 0.441 65 S N 0.331 116.099 115.700 0.114 0.000 2.576 65 S HA 0.280 4.750 4.470 0.000 0.000 0.272 65 S C 0.494 175.253 174.600 0.265 0.000 1.352 65 S CA 0.339 58.648 58.200 0.182 0.000 1.021 65 S CB 0.977 64.173 63.200 -0.006 0.000 0.887 65 S HN 0.163 nan 8.310 nan 0.000 0.542 66 T N 3.035 117.759 114.554 0.283 0.000 2.991 66 T HA 0.366 4.716 4.350 0.000 0.000 0.347 66 T C -0.025 174.680 174.700 0.010 0.000 1.122 66 T CA -0.459 61.743 62.100 0.170 0.000 1.062 66 T CB 0.045 68.955 68.868 0.070 0.000 1.043 66 T HN 0.332 nan 8.240 nan 0.000 0.491 67 L N 2.687 123.902 121.223 -0.014 0.000 2.464 67 L HA 0.390 4.731 4.340 0.000 0.000 0.264 67 L C 0.213 176.964 176.870 -0.198 0.000 1.199 67 L CA -0.521 54.306 54.840 -0.023 0.000 0.818 67 L CB 0.255 42.292 42.059 -0.037 0.000 1.102 67 L HN 0.644 nan 8.230 nan 0.000 0.473 68 H N 1.279 120.418 119.070 0.114 0.000 2.551 68 H HA 0.362 4.918 4.556 0.000 0.000 0.321 68 H C -0.678 174.673 175.328 0.039 0.000 1.028 68 H CA -0.690 55.397 56.048 0.065 0.000 1.215 68 H CB 1.689 31.479 29.762 0.046 0.000 1.414 68 H HN 0.252 nan 8.280 nan 0.000 0.480 69 L N 4.865 126.168 121.223 0.134 0.000 2.276 69 L HA 0.436 4.777 4.340 0.000 0.000 0.286 69 L C -1.105 175.808 176.870 0.072 0.000 1.061 69 L CA -0.316 54.571 54.840 0.078 0.000 0.807 69 L CB 0.666 42.757 42.059 0.052 0.000 1.177 69 L HN 0.431 nan 8.230 nan 0.000 0.429 70 V N 5.871 125.816 119.914 0.050 0.000 2.656 70 V HA 0.354 4.474 4.120 0.000 0.000 0.307 70 V C -0.214 175.893 176.094 0.023 0.000 1.051 70 V CA -0.940 61.380 62.300 0.033 0.000 0.893 70 V CB 1.819 33.657 31.823 0.025 0.000 0.999 70 V HN 0.745 nan 8.190 nan 0.000 0.426 71 L N 5.133 126.367 121.223 0.018 0.000 2.499 71 L HA 0.270 4.610 4.340 0.000 0.000 0.273 71 L C 0.386 177.262 176.870 0.011 0.000 1.195 71 L CA 0.764 55.612 54.840 0.013 0.000 0.882 71 L CB 0.168 42.233 42.059 0.011 0.000 1.133 71 L HN 0.757 nan 8.230 nan 0.000 0.483 72 R N 5.833 126.339 120.500 0.010 0.000 2.343 72 R HA 0.489 4.830 4.340 0.000 0.000 0.320 72 R C -1.169 175.136 176.300 0.007 0.000 0.956 72 R CA -0.727 55.378 56.100 0.009 0.000 0.836 72 R CB 0.658 30.963 30.300 0.009 0.000 1.151 72 R HN 0.756 nan 8.270 nan 0.000 0.450 73 L N 3.443 124.670 121.223 0.006 0.000 2.453 73 L HA 0.363 4.703 4.340 0.000 0.000 0.261 73 L C 0.909 177.783 176.870 0.005 0.000 1.179 73 L CA -0.666 54.177 54.840 0.005 0.000 0.813 73 L CB 0.503 42.565 42.059 0.004 0.000 1.110 73 L HN 0.563 nan 8.230 nan 0.000 0.466 74 R N 1.084 121.587 120.500 0.005 0.000 2.486 74 R HA -0.051 4.290 4.340 0.000 0.000 0.304 74 R C 1.019 177.322 176.300 0.005 0.000 0.913 74 R CA 1.109 57.212 56.100 0.005 0.000 1.124 74 R CB -0.241 30.062 30.300 0.004 0.000 0.891 74 R HN 0.983 nan 8.270 nan 0.000 0.410 75 G N 1.428 110.231 108.800 0.005 0.000 2.179 75 G HA2 -0.241 3.719 3.960 0.000 0.000 0.260 75 G HA3 -0.241 3.719 3.960 0.000 0.000 0.260 75 G C 0.500 175.404 174.900 0.006 0.000 0.977 75 G CA 0.070 45.173 45.100 0.006 0.000 0.641 75 G HN 1.294 nan 8.290 nan 0.000 0.533 76 G N 0.000 108.804 108.800 0.006 0.000 0.000 76 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 76 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 76 G CA 0.000 45.104 45.100 0.007 0.000 0.000 76 G HN 0.000 nan 8.290 nan 0.000 0.000