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 3a9k_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRGGD 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 0.000 176.223 176.300 -0.128 0.000 0.000 1 M CA 0.000 55.247 55.300 -0.089 0.000 0.000 1 M CB 0.000 32.550 32.600 -0.084 0.000 0.000 2 Q N 4.968 124.665 119.800 -0.172 0.000 2.256 2 Q HA 0.696 5.035 4.340 -0.002 0.000 0.254 2 Q C -0.741 175.025 176.000 -0.390 0.000 0.916 2 Q CA -0.439 55.200 55.803 -0.273 0.000 0.932 2 Q CB 1.814 30.362 28.738 -0.317 0.000 1.207 2 Q HN 0.671 nan 8.270 nan 0.000 0.426 3 I N -1.802 118.530 120.570 -0.398 0.000 2.957 3 I HA 0.626 4.795 4.170 -0.002 0.000 0.310 3 I C -1.089 174.732 176.117 -0.493 0.000 1.063 3 I CA -1.230 59.806 61.300 -0.441 0.000 1.033 3 I CB 1.642 39.498 38.000 -0.241 0.000 1.230 3 I HN 0.339 nan 8.210 nan 0.000 0.447 4 F N 2.243 122.163 119.950 -0.050 0.000 2.458 4 F HA 0.700 5.225 4.527 -0.004 0.000 0.330 4 F C -0.246 175.509 175.800 -0.075 0.000 1.082 4 F CA -1.072 56.896 58.000 -0.053 0.000 0.995 4 F CB 2.184 41.156 39.000 -0.046 0.000 1.170 4 F HN 0.103 nan 8.300 nan 0.000 0.478 5 V N 3.048 123.035 119.914 0.121 0.000 2.483 5 V HA 0.294 4.413 4.120 -0.002 0.000 0.297 5 V C -0.324 175.757 176.094 -0.022 0.000 1.027 5 V CA -1.162 61.146 62.300 0.013 0.000 0.855 5 V CB 1.640 33.465 31.823 0.003 0.000 0.995 5 V HN 0.524 nan 8.190 nan 0.000 0.424 6 K N 3.846 124.172 120.400 -0.124 0.000 2.316 6 K HA 0.339 4.658 4.320 -0.002 0.000 0.289 6 K C 0.541 177.121 176.600 -0.035 0.000 1.070 6 K CA 0.048 56.267 56.287 -0.114 0.000 0.928 6 K CB 1.379 33.731 32.500 -0.247 0.000 1.039 6 K HN 0.980 nan 8.250 nan 0.000 0.480 7 T N -0.335 114.214 114.554 -0.008 0.000 2.849 7 T HA 0.275 4.623 4.350 -0.002 0.000 0.276 7 T C 1.867 176.578 174.700 0.018 0.000 0.971 7 T CA -0.719 61.385 62.100 0.008 0.000 0.949 7 T CB 0.510 69.382 68.868 0.006 0.000 1.093 7 T HN 0.449 nan 8.240 nan 0.000 0.545 8 L N 0.570 121.804 121.223 0.018 0.000 2.131 8 L HA -0.032 4.306 4.340 -0.002 0.000 0.210 8 L C 3.056 179.937 176.870 0.017 0.000 1.092 8 L CA 1.676 56.528 54.840 0.020 0.000 0.759 8 L CB -1.089 40.980 42.059 0.016 0.000 0.903 8 L HN 0.982 nan 8.230 nan 0.000 0.435 9 T N -3.790 110.771 114.554 0.012 0.000 3.085 9 T HA 0.152 4.500 4.350 -0.002 0.000 0.263 9 T C 1.534 176.239 174.700 0.009 0.000 1.127 9 T CA 0.620 62.725 62.100 0.009 0.000 1.103 9 T CB 0.342 69.213 68.868 0.006 0.000 0.921 9 T HN 0.505 nan 8.240 nan 0.000 0.510 10 G N 1.084 109.891 108.800 0.012 0.000 2.175 10 G HA2 -0.227 3.731 3.960 -0.002 0.000 0.244 10 G HA3 -0.227 3.731 3.960 -0.002 0.000 0.244 10 G C 0.066 174.964 174.900 -0.003 0.000 0.982 10 G CA 0.102 45.208 45.100 0.010 0.000 0.641 10 G HN 0.660 nan 8.290 nan 0.000 0.527 11 K N 0.372 120.770 120.400 -0.004 0.000 2.102 11 K HA 0.591 4.910 4.320 -0.002 0.000 0.244 11 K C -0.113 176.477 176.600 -0.016 0.000 1.021 11 K CA 0.185 56.465 56.287 -0.011 0.000 0.913 11 K CB 0.684 33.182 32.500 -0.004 0.000 1.062 11 K HN 0.088 nan 8.250 nan 0.000 0.485 12 T N 1.770 116.311 114.554 -0.022 0.000 2.824 12 T HA 0.455 4.803 4.350 -0.002 0.000 0.282 12 T C -0.240 174.478 174.700 0.030 0.000 0.993 12 T CA -0.769 61.321 62.100 -0.015 0.000 0.967 12 T CB 0.557 69.379 68.868 -0.077 0.000 0.960 12 T HN 0.496 nan 8.240 nan 0.000 0.441 13 I N 0.249 120.857 120.570 0.064 0.000 2.648 13 I HA 0.800 4.969 4.170 -0.002 0.000 0.304 13 I C 0.172 176.380 176.117 0.152 0.000 1.009 13 I CA -0.981 60.367 61.300 0.081 0.000 1.114 13 I CB 2.085 40.109 38.000 0.041 0.000 1.293 13 I HN 0.588 nan 8.210 nan 0.000 0.449 14 T N 3.343 117.975 114.554 0.129 0.000 2.837 14 T HA 0.682 5.030 4.350 -0.002 0.000 0.285 14 T C -0.473 174.218 174.700 -0.015 0.000 0.984 14 T CA -0.696 61.448 62.100 0.074 0.000 1.049 14 T CB 1.323 70.235 68.868 0.073 0.000 0.947 14 T HN 0.557 nan 8.240 nan 0.000 0.472 15 L N 1.725 122.901 121.223 -0.079 0.000 2.346 15 L HA 0.620 4.959 4.340 -0.002 0.000 0.274 15 L C -0.122 176.686 176.870 -0.103 0.000 1.007 15 L CA -1.132 53.664 54.840 -0.073 0.000 0.818 15 L CB 2.088 44.106 42.059 -0.069 0.000 1.284 15 L HN 0.659 nan 8.230 nan 0.000 0.424 16 E N 2.367 122.523 120.200 -0.074 0.000 2.081 16 E HA 0.485 4.833 4.350 -0.002 0.000 0.276 16 E C -1.077 175.484 176.600 -0.064 0.000 0.950 16 E CA -0.462 55.893 56.400 -0.075 0.000 0.776 16 E CB 1.308 30.976 29.700 -0.055 0.000 1.094 16 E HN 0.357 nan 8.360 nan 0.000 0.402 17 V N 0.984 120.853 119.914 -0.074 0.000 3.074 17 V HA 0.615 4.734 4.120 -0.002 0.000 0.314 17 V C -0.148 175.913 176.094 -0.055 0.000 1.117 17 V CA -1.090 61.173 62.300 -0.062 0.000 1.014 17 V CB 1.937 33.717 31.823 -0.072 0.000 1.057 17 V HN 0.477 nan 8.190 nan 0.000 0.438 18 E N 2.318 122.493 120.200 -0.043 0.000 2.383 18 E HA 0.235 4.583 4.350 -0.002 0.000 0.264 18 E C -1.899 174.676 176.600 -0.042 0.000 1.050 18 E CA -1.784 54.593 56.400 -0.037 0.000 0.896 18 E CB 1.223 30.907 29.700 -0.027 0.000 0.982 18 E HN 0.543 nan 8.360 nan 0.000 0.424 19 P HA -0.094 nan 4.420 nan 0.000 0.217 19 P C 0.322 177.602 177.300 -0.034 0.000 1.148 19 P CA 1.293 64.369 63.100 -0.040 0.000 0.828 19 P CB 0.346 32.027 31.700 -0.032 0.000 0.783 20 S N -0.972 114.712 115.700 -0.026 0.000 2.581 20 S HA 0.130 4.599 4.470 -0.002 0.000 0.245 20 S C 0.105 174.697 174.600 -0.014 0.000 1.115 20 S CA -0.443 57.746 58.200 -0.019 0.000 1.093 20 S CB -0.581 62.609 63.200 -0.017 0.000 0.853 20 S HN 0.083 nan 8.310 nan 0.000 0.479 21 D N 3.601 123.990 120.400 -0.019 0.000 2.400 21 D HA 0.052 4.691 4.640 -0.002 0.000 0.238 21 D C 0.771 177.070 176.300 -0.001 0.000 1.157 21 D CA 0.627 54.618 54.000 -0.015 0.000 0.889 21 D CB 0.943 41.728 40.800 -0.025 0.000 1.199 21 D HN 0.365 nan 8.370 nan 0.000 0.436 22 T N 0.224 114.780 114.554 0.003 0.000 2.898 22 T HA 0.110 4.458 4.350 -0.002 0.000 0.301 22 T C 1.896 176.609 174.700 0.021 0.000 1.049 22 T CA -0.889 61.221 62.100 0.017 0.000 1.095 22 T CB 0.686 69.561 68.868 0.013 0.000 0.976 22 T HN 0.204 nan 8.240 nan 0.000 0.539 23 I N 1.482 122.078 120.570 0.045 0.000 2.286 23 I HA -0.104 4.065 4.170 -0.002 0.000 0.248 23 I C 2.363 178.489 176.117 0.016 0.000 1.115 23 I CA 1.357 62.679 61.300 0.036 0.000 1.392 23 I CB -1.568 36.474 38.000 0.070 0.000 1.065 23 I HN 0.755 nan 8.210 nan 0.000 0.418 24 E N 0.696 120.907 120.200 0.019 0.000 2.110 24 E HA -0.179 4.170 4.350 -0.002 0.000 0.193 24 E C 1.945 178.547 176.600 0.003 0.000 0.988 24 E CA 1.261 57.667 56.400 0.010 0.000 0.804 24 E CB -0.422 29.285 29.700 0.012 0.000 0.745 24 E HN 0.568 nan 8.360 nan 0.000 0.458 25 N N -0.056 118.644 118.700 0.000 0.000 2.188 25 N HA -0.114 4.625 4.740 -0.002 0.000 0.184 25 N C 1.672 177.175 175.510 -0.012 0.000 1.018 25 N CA 0.904 53.950 53.050 -0.006 0.000 0.858 25 N CB 0.125 38.607 38.487 -0.008 0.000 0.989 25 N HN -0.032 nan 8.380 nan 0.000 0.426 26 V N 1.843 121.749 119.914 -0.014 0.000 2.295 26 V HA -0.241 3.877 4.120 -0.002 0.000 0.246 26 V C 2.016 178.099 176.094 -0.018 0.000 1.049 26 V CA 1.645 63.931 62.300 -0.023 0.000 1.024 26 V CB -0.369 31.434 31.823 -0.033 0.000 0.648 26 V HN 0.279 nan 8.190 nan 0.000 0.447 27 K N 0.217 120.610 120.400 -0.012 0.000 2.097 27 K HA -0.102 4.216 4.320 -0.002 0.000 0.206 27 K C 2.288 178.884 176.600 -0.006 0.000 1.049 27 K CA 1.371 57.654 56.287 -0.008 0.000 0.933 27 K CB -0.393 32.105 32.500 -0.003 0.000 0.717 27 K HN 0.484 nan 8.250 nan 0.000 0.442 28 A N 1.919 124.735 122.820 -0.006 0.000 1.933 28 A HA -0.192 4.127 4.320 -0.002 0.000 0.218 28 A C 1.867 179.447 177.584 -0.007 0.000 1.175 28 A CA 1.480 53.514 52.037 -0.005 0.000 0.628 28 A CB -0.239 18.759 19.000 -0.005 0.000 0.814 28 A HN 0.188 nan 8.150 nan 0.000 0.444 29 K N -0.458 119.935 120.400 -0.011 0.000 2.097 29 K HA 0.010 4.329 4.320 -0.002 0.000 0.205 29 K C 1.741 178.335 176.600 -0.011 0.000 1.050 29 K CA 1.388 57.668 56.287 -0.013 0.000 0.938 29 K CB -0.321 32.167 32.500 -0.020 0.000 0.718 29 K HN 0.522 nan 8.250 nan 0.000 0.442 30 I N 1.255 121.818 120.570 -0.010 0.000 2.286 30 I HA -0.305 3.863 4.170 -0.002 0.000 0.248 30 I C 2.810 178.925 176.117 -0.003 0.000 1.115 30 I CA 1.207 62.504 61.300 -0.006 0.000 1.392 30 I CB -0.226 37.770 38.000 -0.006 0.000 1.065 30 I HN 0.283 nan 8.210 nan 0.000 0.418 31 Q N 1.014 120.812 119.800 -0.003 0.000 2.050 31 Q HA -0.255 4.083 4.340 -0.002 0.000 0.202 31 Q C 1.676 177.675 176.000 -0.001 0.000 0.980 31 Q CA 2.009 57.812 55.803 -0.001 0.000 0.840 31 Q CB 0.063 28.800 28.738 -0.001 0.000 0.898 31 Q HN 0.406 nan 8.270 nan 0.000 0.424 32 D N 0.130 120.529 120.400 -0.003 0.000 2.117 32 D HA -0.139 4.500 4.640 -0.002 0.000 0.197 32 D C 1.623 177.922 176.300 -0.001 0.000 0.987 32 D CA 1.245 55.243 54.000 -0.002 0.000 0.829 32 D CB -0.026 40.771 40.800 -0.004 0.000 0.961 32 D HN 0.252 nan 8.370 nan 0.000 0.460 33 K N -0.112 120.287 120.400 -0.002 0.000 2.137 33 K HA -0.068 4.251 4.320 -0.002 0.000 0.202 33 K C 1.673 178.274 176.600 0.002 0.000 1.052 33 K CA 0.843 57.130 56.287 0.000 0.000 0.961 33 K CB 0.359 32.859 32.500 0.000 0.000 0.741 33 K HN -0.155 nan 8.250 nan 0.000 0.452 34 E N -1.528 118.674 120.200 0.002 0.000 2.413 34 E HA 0.130 4.478 4.350 -0.002 0.000 0.203 34 E C 0.559 177.161 176.600 0.003 0.000 0.957 34 E CA 0.835 57.237 56.400 0.004 0.000 0.950 34 E CB 1.082 30.785 29.700 0.004 0.000 0.957 34 E HN 0.406 nan 8.360 nan 0.000 0.497 35 G N 0.483 109.285 108.800 0.002 0.000 2.176 35 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.232 35 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.232 35 G C 0.139 175.041 174.900 0.003 0.000 0.986 35 G CA 0.143 45.245 45.100 0.002 0.000 0.643 35 G HN 0.208 nan 8.290 nan 0.000 0.522 36 I N 2.543 123.115 120.570 0.003 0.000 2.396 36 I HA 0.300 4.468 4.170 -0.002 0.000 0.289 36 I C -1.875 174.244 176.117 0.003 0.000 1.056 36 I CA -2.182 59.120 61.300 0.004 0.000 1.365 36 I CB 1.132 39.135 38.000 0.005 0.000 1.407 36 I HN -0.137 nan 8.210 nan 0.000 0.509 37 P HA 0.067 nan 4.420 nan 0.000 0.268 37 P C -2.059 175.243 177.300 0.003 0.000 1.204 37 P CA -0.996 62.106 63.100 0.003 0.000 0.768 37 P CB 0.172 31.874 31.700 0.003 0.000 0.842 38 P HA -0.208 nan 4.420 nan 0.000 0.216 38 P C 0.785 178.088 177.300 0.005 0.000 1.150 38 P CA 1.510 64.612 63.100 0.003 0.000 0.843 38 P CB -0.071 31.631 31.700 0.003 0.000 0.787 39 D N -1.192 119.212 120.400 0.005 0.000 2.221 39 D HA -0.166 4.472 4.640 -0.002 0.000 0.204 39 D C 1.798 178.102 176.300 0.006 0.000 0.982 39 D CA 1.076 55.080 54.000 0.006 0.000 0.857 39 D CB -0.349 40.455 40.800 0.006 0.000 0.934 39 D HN 0.314 nan 8.370 nan 0.000 0.475 40 Q N -0.617 119.186 119.800 0.006 0.000 2.392 40 Q HA 0.120 4.459 4.340 -0.002 0.000 0.203 40 Q C 0.000 176.005 176.000 0.007 0.000 0.917 40 Q CA 0.071 55.878 55.803 0.007 0.000 0.939 40 Q CB 0.534 29.276 28.738 0.006 0.000 1.063 40 Q HN 0.361 nan 8.270 nan 0.000 0.516 41 Q N 1.116 120.920 119.800 0.007 0.000 2.261 41 Q HA 0.334 4.672 4.340 -0.002 0.000 0.252 41 Q C -0.490 175.514 176.000 0.008 0.000 0.915 41 Q CA -0.205 55.602 55.803 0.007 0.000 0.915 41 Q CB 1.128 29.869 28.738 0.004 0.000 1.204 41 Q HN -0.067 nan 8.270 nan 0.000 0.421 42 R N 2.926 123.432 120.500 0.010 0.000 2.476 42 R HA 0.450 4.789 4.340 -0.002 0.000 0.305 42 R C -1.895 174.413 176.300 0.014 0.000 0.965 42 R CA -0.281 55.825 56.100 0.009 0.000 0.867 42 R CB 0.728 31.035 30.300 0.011 0.000 1.176 42 R HN 0.570 nan 8.270 nan 0.000 0.447 43 L N 5.431 126.655 121.223 0.002 0.000 2.307 43 L HA 0.565 4.903 4.340 -0.002 0.000 0.284 43 L C -0.551 176.324 176.870 0.007 0.000 1.023 43 L CA -1.051 53.793 54.840 0.007 0.000 0.810 43 L CB 1.635 43.679 42.059 -0.025 0.000 1.231 43 L HN 0.549 nan 8.230 nan 0.000 0.423 44 I N 3.456 124.068 120.570 0.070 0.000 2.433 44 I HA 0.440 4.609 4.170 -0.002 0.000 0.292 44 I C -0.773 175.460 176.117 0.193 0.000 1.001 44 I CA -0.480 60.867 61.300 0.078 0.000 1.119 44 I CB 1.641 39.675 38.000 0.058 0.000 1.289 44 I HN 0.369 nan 8.210 nan 0.000 0.438 45 F N 4.702 124.625 119.950 -0.044 0.000 2.574 45 F HA 0.646 5.175 4.527 0.003 0.000 0.313 45 F C 0.563 176.367 175.800 0.005 0.000 1.130 45 F CA -0.405 57.596 58.000 0.001 0.000 0.936 45 F CB 1.837 40.813 39.000 -0.041 0.000 1.219 45 F HN 0.710 nan 8.300 nan 0.000 0.445 46 A N 3.603 125.996 122.820 -0.711 0.000 2.822 46 A HA 0.143 4.462 4.320 -0.002 0.000 0.287 46 A C 1.649 179.121 177.584 -0.187 0.000 1.479 46 A CA 1.546 53.289 52.037 -0.491 0.000 0.779 46 A CB -2.230 16.481 19.000 -0.483 0.000 1.022 46 A HN 2.762 nan 8.150 nan 0.000 0.532 47 G N -2.460 106.253 108.800 -0.145 0.000 2.184 47 G HA2 -0.259 3.699 3.960 -0.002 0.000 0.264 47 G HA3 -0.259 3.699 3.960 -0.002 0.000 0.264 47 G C 0.047 174.926 174.900 -0.034 0.000 0.975 47 G CA 1.092 46.143 45.100 -0.082 0.000 0.642 47 G HN 1.097 nan 8.290 nan 0.000 0.536 48 K N 0.404 120.796 120.400 -0.013 0.000 2.270 48 K HA 0.440 4.759 4.320 -0.002 0.000 0.255 48 K C 0.197 176.790 176.600 -0.013 0.000 0.936 48 K CA -0.730 55.570 56.287 0.022 0.000 0.809 48 K CB 1.723 34.281 32.500 0.096 0.000 1.131 48 K HN 0.455 nan 8.250 nan 0.000 0.427 49 Q N 3.351 123.148 119.800 -0.006 0.000 2.304 49 Q HA 0.183 4.521 4.340 -0.002 0.000 0.260 49 Q C -0.651 175.291 176.000 -0.095 0.000 0.965 49 Q CA -0.279 55.505 55.803 -0.032 0.000 0.898 49 Q CB 0.540 29.278 28.738 0.000 0.000 1.196 49 Q HN 0.467 nan 8.270 nan 0.000 0.402 50 L N 3.954 125.061 121.223 -0.194 0.000 2.331 50 L HA 0.261 4.600 4.340 -0.002 0.000 0.278 50 L C 0.171 177.012 176.870 -0.049 0.000 1.106 50 L CA -0.316 54.321 54.840 -0.338 0.000 0.824 50 L CB 0.677 42.506 42.059 -0.384 0.000 1.142 50 L HN 0.598 nan 8.230 nan 0.000 0.443 51 E N 2.240 122.516 120.200 0.128 0.000 2.191 51 E HA 0.230 4.579 4.350 -0.002 0.000 0.278 51 E C -0.906 175.766 176.600 0.120 0.000 0.972 51 E CA -0.796 55.684 56.400 0.133 0.000 0.804 51 E CB 1.667 31.468 29.700 0.169 0.000 1.110 51 E HN 0.400 nan 8.360 nan 0.000 0.394 52 D N 0.464 120.905 120.400 0.069 0.000 2.449 52 D HA 0.154 4.792 4.640 -0.002 0.000 0.236 52 D C 1.319 177.653 176.300 0.057 0.000 1.149 52 D CA 1.280 55.312 54.000 0.055 0.000 0.878 52 D CB 0.601 41.422 40.800 0.034 0.000 1.198 52 D HN 0.724 nan 8.370 nan 0.000 0.446 53 G N 0.893 109.720 108.800 0.045 0.000 2.179 53 G HA2 -0.256 3.702 3.960 -0.002 0.000 0.260 53 G HA3 -0.256 3.702 3.960 -0.002 0.000 0.260 53 G C 0.447 175.369 174.900 0.036 0.000 0.977 53 G CA 0.098 45.218 45.100 0.034 0.000 0.641 53 G HN 0.443 nan 8.290 nan 0.000 0.533 54 R N 0.223 120.764 120.500 0.069 0.000 2.875 54 R HA 0.822 5.160 4.340 -0.002 0.000 0.251 54 R C 0.529 176.875 176.300 0.078 0.000 1.123 54 R CA 0.218 56.353 56.100 0.058 0.000 1.064 54 R CB 0.447 30.801 30.300 0.090 0.000 1.205 54 R HN 0.559 nan 8.270 nan 0.000 0.503 55 T N -3.162 111.418 114.554 0.044 0.000 2.926 55 T HA 0.395 4.743 4.350 -0.002 0.000 0.289 55 T C 1.560 176.324 174.700 0.107 0.000 1.054 55 T CA -0.909 61.223 62.100 0.053 0.000 1.015 55 T CB 0.921 69.793 68.868 0.006 0.000 1.167 55 T HN 0.365 nan 8.240 nan 0.000 0.526 56 L N 1.074 122.341 121.223 0.074 0.000 2.079 56 L HA -0.118 4.220 4.340 -0.002 0.000 0.210 56 L C 3.085 179.987 176.870 0.053 0.000 1.081 56 L CA 1.884 56.765 54.840 0.068 0.000 0.752 56 L CB -0.783 41.261 42.059 -0.026 0.000 0.896 56 L HN 0.946 nan 8.230 nan 0.000 0.433 57 S N -1.469 114.235 115.700 0.006 0.000 2.423 57 S HA -0.155 4.314 4.470 -0.002 0.000 0.231 57 S C 1.469 176.041 174.600 -0.046 0.000 1.014 57 S CA 0.942 59.134 58.200 -0.013 0.000 0.965 57 S CB -0.359 62.829 63.200 -0.021 0.000 0.785 57 S HN 0.372 nan 8.310 nan 0.000 0.495 58 D N 0.946 121.276 120.400 -0.118 0.000 2.221 58 D HA -0.079 4.560 4.640 -0.002 0.000 0.204 58 D C 0.713 176.769 176.300 -0.406 0.000 0.982 58 D CA 1.163 54.981 54.000 -0.304 0.000 0.857 58 D CB -0.283 40.234 40.800 -0.472 0.000 0.934 58 D HN 0.666 nan 8.370 nan 0.000 0.475 59 Y N -0.220 120.100 120.300 0.034 0.000 2.507 59 Y HA 0.171 4.718 4.550 -0.004 0.000 0.254 59 Y C 0.630 176.607 175.900 0.128 0.000 1.171 59 Y CA -0.384 57.773 58.100 0.095 0.000 1.238 59 Y CB -0.176 38.348 38.460 0.107 0.000 1.148 59 Y HN -0.113 nan 8.280 nan 0.000 0.525 60 N N 1.282 120.072 118.700 0.150 0.000 2.740 60 N HA -0.233 4.506 4.740 -0.002 0.000 0.248 60 N C -0.740 174.832 175.510 0.104 0.000 1.062 60 N CA -0.135 52.990 53.050 0.127 0.000 0.704 60 N CB -0.841 37.740 38.487 0.157 0.000 0.968 60 N HN 0.324 nan 8.380 nan 0.000 0.547 61 I N 1.703 122.241 120.570 -0.053 0.000 2.396 61 I HA 0.079 4.247 4.170 -0.002 0.000 0.289 61 I C 0.784 176.811 176.117 -0.149 0.000 1.056 61 I CA 0.245 61.360 61.300 -0.309 0.000 1.365 61 I CB 1.149 38.865 38.000 -0.473 0.000 1.407 61 I HN 0.217 nan 8.210 nan 0.000 0.509 62 Q N 5.124 124.858 119.800 -0.111 0.000 2.814 62 Q HA 0.389 4.728 4.340 -0.002 0.000 0.283 62 Q C -0.731 175.225 176.000 -0.074 0.000 1.071 62 Q CA -1.257 54.513 55.803 -0.055 0.000 0.849 62 Q CB 1.581 30.321 28.738 0.003 0.000 1.437 62 Q HN 0.482 nan 8.270 nan 0.000 0.492 63 K N 0.496 120.861 120.400 -0.058 0.000 2.448 63 K HA -0.007 4.312 4.320 -0.002 0.000 0.278 63 K C -0.597 175.961 176.600 -0.071 0.000 1.009 63 K CA 0.367 56.602 56.287 -0.086 0.000 0.995 63 K CB 0.369 32.830 32.500 -0.065 0.000 0.917 63 K HN 0.643 nan 8.250 nan 0.000 0.481 64 E N -0.017 120.081 120.200 -0.171 0.000 3.286 64 E HA -0.191 4.158 4.350 -0.002 0.000 0.292 64 E C -0.838 175.827 176.600 0.108 0.000 0.928 64 E CA 0.693 57.017 56.400 -0.126 0.000 0.982 64 E CB -1.343 28.415 29.700 0.096 0.000 1.500 64 E HN 0.742 nan 8.360 nan 0.000 0.441 65 S N 0.495 116.210 115.700 0.025 0.000 2.579 65 S HA 0.224 4.692 4.470 -0.002 0.000 0.275 65 S C 0.300 175.013 174.600 0.188 0.000 1.345 65 S CA 0.113 58.387 58.200 0.124 0.000 1.031 65 S CB 1.188 64.328 63.200 -0.100 0.000 0.892 65 S HN 0.156 nan 8.310 nan 0.000 0.529 66 T N 3.480 118.226 114.554 0.319 0.000 2.786 66 T HA 0.480 4.828 4.350 -0.002 0.000 0.283 66 T C -0.275 174.578 174.700 0.254 0.000 0.992 66 T CA -0.493 61.757 62.100 0.249 0.000 0.954 66 T CB 0.295 69.263 68.868 0.167 0.000 0.934 66 T HN 0.328 nan 8.240 nan 0.000 0.440 67 L N 3.228 124.509 121.223 0.097 0.000 2.344 67 L HA 0.559 4.898 4.340 -0.002 0.000 0.272 67 L C 0.255 177.085 176.870 -0.068 0.000 1.035 67 L CA -1.132 53.785 54.840 0.128 0.000 0.807 67 L CB 0.975 43.056 42.059 0.037 0.000 1.237 67 L HN 0.540 nan 8.230 nan 0.000 0.442 68 H N 2.371 121.497 119.070 0.093 0.000 2.505 68 H HA 0.325 4.880 4.556 -0.002 0.000 0.338 68 H C -0.987 174.360 175.328 0.031 0.000 1.057 68 H CA -0.777 55.303 56.048 0.054 0.000 1.202 68 H CB 2.737 32.523 29.762 0.040 0.000 1.466 68 H HN 0.235 nan 8.280 nan 0.000 0.499 69 L N 5.148 126.428 121.223 0.095 0.000 2.276 69 L HA 0.300 4.638 4.340 -0.002 0.000 0.286 69 L C -0.338 176.571 176.870 0.065 0.000 1.061 69 L CA -0.437 54.440 54.840 0.061 0.000 0.807 69 L CB 0.801 42.878 42.059 0.030 0.000 1.177 69 L HN 0.444 nan 8.230 nan 0.000 0.429 70 V N 3.148 123.092 119.914 0.049 0.000 3.040 70 V HA 0.571 4.689 4.120 -0.002 0.000 0.312 70 V C -0.581 175.527 176.094 0.023 0.000 1.115 70 V CA -1.169 61.152 62.300 0.036 0.000 0.998 70 V CB 1.936 33.779 31.823 0.033 0.000 1.042 70 V HN 0.530 nan 8.190 nan 0.000 0.433 71 L N 2.830 124.064 121.223 0.018 0.000 2.410 71 L HA 0.446 4.784 4.340 -0.002 0.000 0.273 71 L C 0.699 177.576 176.870 0.011 0.000 1.152 71 L CA 0.560 55.408 54.840 0.013 0.000 0.855 71 L CB 0.420 42.485 42.059 0.011 0.000 1.129 71 L HN 0.831 nan 8.230 nan 0.000 0.463 72 R N 3.446 123.952 120.500 0.010 0.000 2.254 72 R HA 0.477 4.816 4.340 -0.002 0.000 0.318 72 R C -0.116 176.188 176.300 0.007 0.000 1.031 72 R CA -0.481 55.624 56.100 0.009 0.000 0.905 72 R CB 0.859 31.165 30.300 0.009 0.000 1.050 72 R HN 0.517 nan 8.270 nan 0.000 0.456 73 L N 2.390 123.617 121.223 0.007 0.000 2.945 73 L HA 0.462 4.801 4.340 -0.002 0.000 0.171 73 L C 1.229 178.103 176.870 0.006 0.000 1.669 73 L CA -0.750 54.094 54.840 0.007 0.000 1.963 73 L CB -0.039 42.024 42.059 0.006 0.000 2.719 73 L HN 0.405 nan 8.230 nan 0.000 0.570 74 R N 0.187 120.690 120.500 0.005 0.000 3.039 74 R HA 0.191 4.529 4.340 -0.002 0.000 0.336 74 R C 0.812 177.114 176.300 0.004 0.000 1.258 74 R CA 0.128 56.230 56.100 0.004 0.000 1.125 74 R CB 0.008 30.310 30.300 0.003 0.000 1.427 74 R HN 0.840 nan 8.270 nan 0.000 0.588 75 G N -0.562 108.241 108.800 0.005 0.000 2.556 75 G HA2 -0.139 3.820 3.960 -0.002 0.000 0.215 75 G HA3 -0.139 3.820 3.960 -0.002 0.000 0.215 75 G C 0.798 175.703 174.900 0.007 0.000 1.258 75 G CA 1.069 46.173 45.100 0.006 0.000 0.811 75 G HN 0.465 nan 8.290 nan 0.000 0.557 76 G N 0.155 108.960 108.800 0.009 0.000 4.802 76 G HA2 0.349 4.307 3.960 -0.002 0.000 0.238 76 G HA3 0.349 4.307 3.960 -0.002 0.000 0.238 76 G C -0.220 174.686 174.900 0.011 0.000 0.974 76 G CA 0.595 45.701 45.100 0.009 0.000 0.798 76 G HN 0.690 nan 8.290 nan 0.000 0.301 77 D N 0.000 120.407 120.400 0.012 0.000 0.000 77 D HA 0.000 4.639 4.640 -0.002 0.000 0.000 77 D CA 0.000 54.008 54.000 0.014 0.000 0.000 77 D CB 0.000 40.810 40.800 0.018 0.000 0.000 77 D HN 0.000 nan 8.370 nan 0.000 0.000