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 2fcs_1_B DATA FIRST_RESID 1 DATA SEQUENCE LQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEQIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRL 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 L HA 0.000 nan 4.340 nan 0.000 0.000 1 L C 0.000 176.810 176.870 -0.100 0.000 0.000 1 L CA 0.000 54.797 54.840 -0.071 0.000 0.000 1 L CB 0.000 42.020 42.059 -0.065 0.000 0.000 2 Q N 5.100 124.816 119.800 -0.140 0.000 2.340 2 Q HA 0.855 5.195 4.340 -0.001 0.000 0.268 2 Q C -1.464 174.342 176.000 -0.323 0.000 1.031 2 Q CA -0.800 54.877 55.803 -0.210 0.000 0.804 2 Q CB 2.088 30.700 28.738 -0.211 0.000 1.286 2 Q HN 0.769 nan 8.270 nan 0.000 0.448 3 I N -0.898 119.462 120.570 -0.351 0.000 3.108 3 I HA 0.650 4.820 4.170 -0.001 0.000 0.312 3 I C -1.358 174.482 176.117 -0.461 0.000 1.095 3 I CA -1.355 59.705 61.300 -0.401 0.000 1.000 3 I CB 1.914 39.787 38.000 -0.212 0.000 1.229 3 I HN 0.521 nan 8.210 nan 0.000 0.454 4 F N 1.765 121.698 119.950 -0.029 0.000 2.492 4 F HA 0.716 5.243 4.527 -0.000 0.000 0.327 4 F C -0.273 175.496 175.800 -0.052 0.000 1.079 4 F CA -1.032 56.947 58.000 -0.035 0.000 0.967 4 F CB 2.224 41.207 39.000 -0.029 0.000 1.169 4 F HN 0.093 nan 8.300 nan 0.000 0.472 5 V N 2.332 122.326 119.914 0.133 0.000 2.525 5 V HA 0.271 4.390 4.120 -0.001 0.000 0.299 5 V C -0.483 175.597 176.094 -0.024 0.000 1.034 5 V CA -1.236 61.078 62.300 0.024 0.000 0.863 5 V CB 1.766 33.596 31.823 0.011 0.000 0.999 5 V HN 0.626 nan 8.190 nan 0.000 0.423 6 K N 3.435 123.754 120.400 -0.134 0.000 2.312 6 K HA 0.437 4.757 4.320 -0.001 0.000 0.287 6 K C 0.584 177.141 176.600 -0.072 0.000 1.062 6 K CA -0.158 56.035 56.287 -0.155 0.000 0.934 6 K CB 0.854 33.143 32.500 -0.353 0.000 1.027 6 K HN 0.941 nan 8.250 nan 0.000 0.478 7 T N 0.750 115.284 114.554 -0.033 0.000 2.833 7 T HA 0.195 4.545 4.350 -0.001 0.000 0.292 7 T C 1.387 176.088 174.700 0.002 0.000 1.031 7 T CA -0.679 61.416 62.100 -0.009 0.000 0.937 7 T CB 0.382 69.248 68.868 -0.004 0.000 1.256 7 T HN 0.550 nan 8.240 nan 0.000 0.551 8 L N 0.534 121.762 121.223 0.008 0.000 2.478 8 L HA 0.083 4.422 4.340 -0.001 0.000 0.223 8 L C 2.766 179.641 176.870 0.009 0.000 1.140 8 L CA 1.121 55.968 54.840 0.013 0.000 0.842 8 L CB -0.794 41.272 42.059 0.012 0.000 0.953 8 L HN 0.960 nan 8.230 nan 0.000 0.452 9 T N -4.285 110.272 114.554 0.004 0.000 3.081 9 T HA 0.234 4.583 4.350 -0.001 0.000 0.250 9 T C 1.517 176.217 174.700 0.000 0.000 1.100 9 T CA 0.541 62.642 62.100 0.002 0.000 1.038 9 T CB 0.630 69.498 68.868 -0.000 0.000 0.962 9 T HN 0.429 nan 8.240 nan 0.000 0.516 10 G N 1.453 110.252 108.800 -0.001 0.000 2.195 10 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.246 10 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.246 10 G C 0.025 174.912 174.900 -0.022 0.000 0.984 10 G CA 0.224 45.320 45.100 -0.007 0.000 0.633 10 G HN 0.854 nan 8.290 nan 0.000 0.525 11 K N 1.118 121.507 120.400 -0.020 0.000 2.355 11 K HA 0.439 4.758 4.320 -0.001 0.000 0.270 11 K C -0.285 176.295 176.600 -0.034 0.000 1.003 11 K CA 0.528 56.800 56.287 -0.024 0.000 0.957 11 K CB 0.221 32.714 32.500 -0.013 0.000 0.939 11 K HN 0.077 nan 8.250 nan 0.000 0.482 12 T N 5.004 119.533 114.554 -0.043 0.000 2.771 12 T HA 0.378 4.728 4.350 -0.001 0.000 0.281 12 T C -0.047 174.662 174.700 0.015 0.000 0.982 12 T CA -0.697 61.379 62.100 -0.040 0.000 0.978 12 T CB 0.304 69.103 68.868 -0.115 0.000 0.930 12 T HN 0.567 nan 8.240 nan 0.000 0.447 13 I N -0.130 120.474 120.570 0.056 0.000 2.863 13 I HA 0.769 4.939 4.170 -0.001 0.000 0.311 13 I C -0.263 175.951 176.117 0.162 0.000 1.026 13 I CA -0.834 60.515 61.300 0.081 0.000 1.077 13 I CB 1.950 39.974 38.000 0.041 0.000 1.262 13 I HN 0.309 nan 8.210 nan 0.000 0.461 14 T N 4.615 119.248 114.554 0.132 0.000 2.823 14 T HA 0.649 4.998 4.350 -0.001 0.000 0.279 14 T C -0.605 174.089 174.700 -0.009 0.000 0.998 14 T CA -0.340 61.810 62.100 0.083 0.000 0.994 14 T CB 1.399 70.326 68.868 0.098 0.000 0.960 14 T HN 0.249 nan 8.240 nan 0.000 0.448 15 L N 2.834 124.015 121.223 -0.070 0.000 2.346 15 L HA 0.533 4.873 4.340 -0.001 0.000 0.276 15 L C 0.029 176.844 176.870 -0.092 0.000 1.006 15 L CA -0.886 53.915 54.840 -0.065 0.000 0.817 15 L CB 1.655 43.678 42.059 -0.060 0.000 1.272 15 L HN 0.579 nan 8.230 nan 0.000 0.421 16 E N 2.605 122.766 120.200 -0.066 0.000 2.194 16 E HA 0.552 4.902 4.350 -0.001 0.000 0.284 16 E C -0.917 175.647 176.600 -0.060 0.000 1.035 16 E CA -0.308 56.052 56.400 -0.067 0.000 0.836 16 E CB 0.827 30.498 29.700 -0.047 0.000 1.070 16 E HN 0.377 nan 8.360 nan 0.000 0.401 17 V N 0.601 120.475 119.914 -0.067 0.000 3.167 17 V HA 0.670 4.790 4.120 -0.001 0.000 0.310 17 V C -0.548 175.515 176.094 -0.051 0.000 1.207 17 V CA -1.001 61.265 62.300 -0.057 0.000 1.059 17 V CB 1.915 33.696 31.823 -0.069 0.000 1.079 17 V HN 0.674 nan 8.190 nan 0.000 0.446 18 E N 1.272 121.448 120.200 -0.041 0.000 2.227 18 E HA 0.453 4.803 4.350 -0.001 0.000 0.268 18 E C -2.162 174.417 176.600 -0.035 0.000 0.907 18 E CA -1.966 54.413 56.400 -0.035 0.000 0.786 18 E CB 2.367 32.052 29.700 -0.026 0.000 1.191 18 E HN 0.561 nan 8.360 nan 0.000 0.411 19 P HA -0.122 nan 4.420 nan 0.000 0.218 19 P C 0.699 177.985 177.300 -0.023 0.000 1.148 19 P CA 1.162 64.244 63.100 -0.031 0.000 0.822 19 P CB 0.272 31.956 31.700 -0.027 0.000 0.784 20 S N -1.026 114.663 115.700 -0.019 0.000 2.605 20 S HA 0.058 4.528 4.470 -0.001 0.000 0.217 20 S C 0.539 175.133 174.600 -0.010 0.000 0.958 20 S CA -0.201 57.990 58.200 -0.014 0.000 0.919 20 S CB -0.591 62.601 63.200 -0.014 0.000 0.780 20 S HN 0.150 nan 8.310 nan 0.000 0.507 21 D N 3.742 124.135 120.400 -0.012 0.000 2.443 21 D HA 0.071 4.710 4.640 -0.001 0.000 0.239 21 D C 0.759 177.061 176.300 0.004 0.000 1.136 21 D CA 0.585 54.580 54.000 -0.009 0.000 0.879 21 D CB 0.935 41.724 40.800 -0.017 0.000 1.195 21 D HN 0.309 nan 8.370 nan 0.000 0.443 22 T N -0.337 114.223 114.554 0.010 0.000 2.828 22 T HA 0.149 4.498 4.350 -0.001 0.000 0.290 22 T C 1.866 176.584 174.700 0.030 0.000 1.019 22 T CA -0.919 61.196 62.100 0.026 0.000 1.031 22 T CB 0.834 69.715 68.868 0.022 0.000 1.001 22 T HN 0.131 nan 8.240 nan 0.000 0.531 23 I N 0.459 121.062 120.570 0.054 0.000 2.286 23 I HA -0.107 4.063 4.170 -0.001 0.000 0.248 23 I C 2.540 178.668 176.117 0.019 0.000 1.115 23 I CA 1.393 62.715 61.300 0.037 0.000 1.392 23 I CB -1.417 36.619 38.000 0.059 0.000 1.065 23 I HN 0.903 nan 8.210 nan 0.000 0.418 24 E N 0.908 121.122 120.200 0.023 0.000 2.110 24 E HA -0.243 4.107 4.350 -0.001 0.000 0.193 24 E C 1.865 178.469 176.600 0.007 0.000 0.988 24 E CA 1.174 57.583 56.400 0.014 0.000 0.804 24 E CB 0.117 29.826 29.700 0.015 0.000 0.745 24 E HN 0.420 nan 8.360 nan 0.000 0.458 25 N N 0.038 118.741 118.700 0.005 0.000 2.104 25 N HA -0.148 4.592 4.740 -0.001 0.000 0.190 25 N C 1.806 177.312 175.510 -0.007 0.000 1.024 25 N CA 1.122 54.171 53.050 -0.002 0.000 0.853 25 N CB -0.352 38.133 38.487 -0.004 0.000 1.008 25 N HN 0.043 nan 8.380 nan 0.000 0.424 26 V N 1.266 121.175 119.914 -0.009 0.000 2.343 26 V HA -0.192 3.927 4.120 -0.001 0.000 0.247 26 V C 2.046 178.133 176.094 -0.011 0.000 1.051 26 V CA 1.462 63.752 62.300 -0.017 0.000 1.036 26 V CB -0.373 31.435 31.823 -0.026 0.000 0.654 26 V HN 0.321 nan 8.190 nan 0.000 0.451 27 K N 0.373 120.770 120.400 -0.005 0.000 2.147 27 K HA -0.112 4.208 4.320 -0.001 0.000 0.205 27 K C 2.274 178.873 176.600 -0.002 0.000 1.049 27 K CA 1.417 57.703 56.287 -0.002 0.000 0.936 27 K CB -0.383 32.118 32.500 0.002 0.000 0.722 27 K HN 0.486 nan 8.250 nan 0.000 0.446 28 A N 1.799 124.618 122.820 -0.002 0.000 1.930 28 A HA -0.172 4.147 4.320 -0.001 0.000 0.217 28 A C 1.818 179.400 177.584 -0.004 0.000 1.175 28 A CA 1.388 53.423 52.037 -0.002 0.000 0.627 28 A CB -0.203 18.796 19.000 -0.002 0.000 0.815 28 A HN 0.184 nan 8.150 nan 0.000 0.443 29 K N -0.381 120.015 120.400 -0.008 0.000 2.097 29 K HA 0.019 4.339 4.320 -0.001 0.000 0.205 29 K C 1.704 178.300 176.600 -0.007 0.000 1.050 29 K CA 1.369 57.650 56.287 -0.010 0.000 0.938 29 K CB -0.304 32.187 32.500 -0.016 0.000 0.718 29 K HN 0.514 nan 8.250 nan 0.000 0.442 30 I N 1.211 121.778 120.570 -0.006 0.000 2.252 30 I HA -0.288 3.882 4.170 -0.001 0.000 0.245 30 I C 2.819 178.935 176.117 -0.000 0.000 1.102 30 I CA 1.174 62.473 61.300 -0.002 0.000 1.385 30 I CB -0.204 37.795 38.000 -0.001 0.000 1.064 30 I HN 0.257 nan 8.210 nan 0.000 0.414 31 Q N 0.989 120.789 119.800 -0.000 0.000 2.084 31 Q HA -0.260 4.079 4.340 -0.001 0.000 0.202 31 Q C 1.673 177.673 176.000 0.000 0.000 0.978 31 Q CA 1.918 57.721 55.803 0.001 0.000 0.844 31 Q CB 0.036 28.775 28.738 0.001 0.000 0.898 31 Q HN 0.390 nan 8.270 nan 0.000 0.426 32 D N 0.018 120.417 120.400 -0.001 0.000 2.178 32 D HA -0.137 4.503 4.640 -0.001 0.000 0.201 32 D C 1.626 177.926 176.300 -0.001 0.000 0.980 32 D CA 1.227 55.226 54.000 -0.001 0.000 0.842 32 D CB 0.074 40.873 40.800 -0.003 0.000 0.948 32 D HN 0.184 nan 8.370 nan 0.000 0.472 33 K N 0.042 120.442 120.400 -0.000 0.000 2.202 33 K HA 0.032 4.352 4.320 -0.001 0.000 0.201 33 K C 1.439 178.040 176.600 0.002 0.000 1.051 33 K CA 0.799 57.087 56.287 0.001 0.000 0.977 33 K CB 0.534 33.035 32.500 0.002 0.000 0.792 33 K HN -0.162 nan 8.250 nan 0.000 0.469 34 E N -0.152 120.049 120.200 0.002 0.000 2.539 34 E HA 0.040 4.390 4.350 -0.001 0.000 0.215 34 E C -0.439 176.162 176.600 0.003 0.000 0.965 34 E CA 0.120 56.521 56.400 0.003 0.000 1.019 34 E CB 1.093 30.795 29.700 0.003 0.000 1.059 34 E HN 0.160 nan 8.360 nan 0.000 0.496 35 Q N -0.061 119.740 119.800 0.002 0.000 2.481 35 Q HA -0.184 4.156 4.340 -0.001 0.000 0.272 35 Q C -0.512 175.489 176.000 0.003 0.000 1.157 35 Q CA 0.630 56.434 55.803 0.002 0.000 0.935 35 Q CB -2.057 26.682 28.738 0.002 0.000 1.338 35 Q HN 0.324 nan 8.270 nan 0.000 0.494 36 I N 0.964 121.536 120.570 0.003 0.000 2.315 36 I HA 0.283 4.453 4.170 -0.001 0.000 0.291 36 I C -1.932 174.188 176.117 0.004 0.000 1.006 36 I CA -2.413 58.889 61.300 0.004 0.000 1.265 36 I CB 1.166 39.169 38.000 0.005 0.000 1.387 36 I HN -0.152 nan 8.210 nan 0.000 0.475 37 P HA 0.022 nan 4.420 nan 0.000 0.262 37 P C -2.012 175.291 177.300 0.005 0.000 1.182 37 P CA -0.856 62.246 63.100 0.004 0.000 0.761 37 P CB 0.064 31.766 31.700 0.004 0.000 0.795 38 P HA -0.231 nan 4.420 nan 0.000 0.217 38 P C 1.004 178.308 177.300 0.007 0.000 1.151 38 P CA 1.609 64.712 63.100 0.006 0.000 0.849 38 P CB -0.244 31.459 31.700 0.005 0.000 0.787 39 D N -0.489 119.916 120.400 0.007 0.000 2.264 39 D HA -0.185 4.455 4.640 -0.001 0.000 0.208 39 D C 1.438 177.742 176.300 0.008 0.000 0.966 39 D CA 1.079 55.084 54.000 0.008 0.000 0.864 39 D CB -1.067 39.737 40.800 0.007 0.000 0.933 39 D HN 0.292 nan 8.370 nan 0.000 0.499 40 Q N -0.434 119.371 119.800 0.008 0.000 2.360 40 Q HA 0.128 4.467 4.340 -0.001 0.000 0.202 40 Q C 0.122 176.128 176.000 0.009 0.000 0.915 40 Q CA 0.038 55.846 55.803 0.008 0.000 0.943 40 Q CB 0.412 29.154 28.738 0.007 0.000 1.064 40 Q HN 0.401 nan 8.270 nan 0.000 0.511 41 Q N 1.010 120.815 119.800 0.010 0.000 2.271 41 Q HA 0.410 4.750 4.340 -0.001 0.000 0.258 41 Q C -0.700 175.307 176.000 0.012 0.000 0.936 41 Q CA -0.368 55.442 55.803 0.011 0.000 0.909 41 Q CB 1.766 30.510 28.738 0.009 0.000 1.253 41 Q HN 0.011 nan 8.270 nan 0.000 0.440 42 R N 3.131 123.640 120.500 0.014 0.000 2.534 42 R HA 0.528 4.867 4.340 -0.001 0.000 0.301 42 R C -1.550 174.760 176.300 0.018 0.000 0.961 42 R CA -0.423 55.685 56.100 0.014 0.000 0.871 42 R CB 0.879 31.187 30.300 0.014 0.000 1.170 42 R HN 0.580 nan 8.270 nan 0.000 0.446 43 L N 5.372 126.600 121.223 0.009 0.000 2.329 43 L HA 0.557 4.896 4.340 -0.001 0.000 0.279 43 L C -0.633 176.244 176.870 0.012 0.000 1.014 43 L CA -1.095 53.754 54.840 0.014 0.000 0.814 43 L CB 1.865 43.917 42.059 -0.011 0.000 1.257 43 L HN 0.539 nan 8.230 nan 0.000 0.424 44 I N 3.036 123.644 120.570 0.062 0.000 2.509 44 I HA 0.406 4.576 4.170 -0.001 0.000 0.293 44 I C -0.877 175.335 176.117 0.158 0.000 1.020 44 I CA -0.489 60.846 61.300 0.058 0.000 1.088 44 I CB 1.831 39.849 38.000 0.030 0.000 1.267 44 I HN 0.349 nan 8.210 nan 0.000 0.430 45 F N 5.220 125.133 119.950 -0.060 0.000 2.539 45 F HA 0.677 5.204 4.527 -0.000 0.000 0.318 45 F C 0.693 176.483 175.800 -0.016 0.000 1.135 45 F CA -0.591 57.397 58.000 -0.020 0.000 0.915 45 F CB 1.769 40.724 39.000 -0.075 0.000 1.176 45 F HN 0.738 nan 8.300 nan 0.000 0.440 46 A N 3.853 126.273 122.820 -0.667 0.000 2.783 46 A HA 0.104 4.424 4.320 -0.001 0.000 0.292 46 A C 1.747 179.155 177.584 -0.292 0.000 1.495 46 A CA 1.596 53.270 52.037 -0.605 0.000 0.787 46 A CB -2.221 16.221 19.000 -0.931 0.000 1.017 46 A HN 2.762 nan 8.150 nan 0.000 0.516 47 G N -2.156 106.524 108.800 -0.199 0.000 2.179 47 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.260 47 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.260 47 G C 0.091 174.944 174.900 -0.078 0.000 0.977 47 G CA 1.119 46.141 45.100 -0.131 0.000 0.641 47 G HN 1.266 nan 8.290 nan 0.000 0.533 48 K N 0.624 120.986 120.400 -0.063 0.000 2.172 48 K HA 0.483 4.802 4.320 -0.001 0.000 0.276 48 K C 0.311 176.896 176.600 -0.024 0.000 1.013 48 K CA -0.525 55.754 56.287 -0.012 0.000 0.913 48 K CB 1.472 33.997 32.500 0.041 0.000 1.055 48 K HN 0.333 nan 8.250 nan 0.000 0.461 49 Q N 3.693 123.487 119.800 -0.009 0.000 2.304 49 Q HA 0.166 4.506 4.340 -0.001 0.000 0.260 49 Q C -1.005 174.960 176.000 -0.058 0.000 0.965 49 Q CA -0.330 55.461 55.803 -0.020 0.000 0.898 49 Q CB 0.563 29.306 28.738 0.007 0.000 1.196 49 Q HN 0.495 nan 8.270 nan 0.000 0.402 50 L N 3.784 124.928 121.223 -0.132 0.000 2.307 50 L HA 0.415 4.755 4.340 -0.001 0.000 0.282 50 L C -0.000 176.865 176.870 -0.008 0.000 1.051 50 L CA -0.687 54.004 54.840 -0.250 0.000 0.804 50 L CB 1.214 43.058 42.059 -0.358 0.000 1.197 50 L HN 0.616 nan 8.230 nan 0.000 0.431 51 E N 1.490 121.780 120.200 0.149 0.000 2.191 51 E HA 0.140 4.489 4.350 -0.001 0.000 0.274 51 E C -0.159 176.515 176.600 0.122 0.000 0.948 51 E CA -0.605 55.872 56.400 0.128 0.000 0.802 51 E CB 2.003 31.788 29.700 0.142 0.000 1.137 51 E HN 0.461 nan 8.360 nan 0.000 0.397 52 D N 2.047 122.490 120.400 0.073 0.000 2.149 52 D HA -0.123 4.517 4.640 -0.001 0.000 0.198 52 D C 1.567 177.901 176.300 0.056 0.000 0.990 52 D CA 1.495 55.527 54.000 0.055 0.000 0.839 52 D CB 0.003 40.824 40.800 0.035 0.000 0.948 52 D HN 0.687 nan 8.370 nan 0.000 0.460 53 G N -0.242 108.590 108.800 0.053 0.000 2.880 53 G HA2 -0.049 3.910 3.960 -0.001 0.000 0.209 53 G HA3 -0.049 3.910 3.960 -0.001 0.000 0.209 53 G C 0.795 175.718 174.900 0.038 0.000 1.157 53 G CA -0.191 44.931 45.100 0.037 0.000 0.779 53 G HN 0.126 nan 8.290 nan 0.000 0.539 54 R N 0.220 120.762 120.500 0.071 0.000 2.543 54 R HA 0.481 4.821 4.340 -0.001 0.000 0.268 54 R C 0.305 176.651 176.300 0.077 0.000 1.067 54 R CA -0.117 56.010 56.100 0.044 0.000 1.142 54 R CB 0.711 31.029 30.300 0.031 0.000 1.110 54 R HN 0.205 nan 8.270 nan 0.000 0.549 55 T N -2.057 112.510 114.554 0.022 0.000 2.944 55 T HA 0.282 4.632 4.350 -0.001 0.000 0.284 55 T C 1.573 176.330 174.700 0.094 0.000 1.010 55 T CA -0.930 61.195 62.100 0.041 0.000 1.025 55 T CB 0.836 69.702 68.868 -0.004 0.000 1.079 55 T HN 0.428 nan 8.240 nan 0.000 0.516 56 L N 0.817 122.080 121.223 0.066 0.000 2.012 56 L HA -0.111 4.229 4.340 -0.001 0.000 0.210 56 L C 3.140 180.029 176.870 0.032 0.000 1.073 56 L CA 1.510 56.379 54.840 0.050 0.000 0.748 56 L CB -0.923 41.116 42.059 -0.034 0.000 0.891 56 L HN 0.826 nan 8.230 nan 0.000 0.431 57 S N -0.339 115.360 115.700 -0.002 0.000 2.387 57 S HA -0.224 4.245 4.470 -0.001 0.000 0.230 57 S C 1.582 176.164 174.600 -0.030 0.000 1.035 57 S CA 1.615 59.806 58.200 -0.015 0.000 1.014 57 S CB -0.284 62.903 63.200 -0.022 0.000 0.836 57 S HN 0.425 nan 8.310 nan 0.000 0.466 58 D N -0.356 119.994 120.400 -0.083 0.000 2.182 58 D HA -0.090 4.550 4.640 -0.001 0.000 0.201 58 D C 0.874 177.008 176.300 -0.277 0.000 0.986 58 D CA 1.176 55.043 54.000 -0.221 0.000 0.847 58 D CB -0.186 40.386 40.800 -0.381 0.000 0.942 58 D HN 0.597 nan 8.370 nan 0.000 0.467 59 Y N -0.325 119.985 120.300 0.017 0.000 2.485 59 Y HA 0.105 4.655 4.550 -0.000 0.000 0.260 59 Y C 0.602 176.559 175.900 0.095 0.000 1.173 59 Y CA -0.489 57.654 58.100 0.073 0.000 1.252 59 Y CB 0.095 38.601 38.460 0.077 0.000 1.123 59 Y HN -0.200 nan 8.280 nan 0.000 0.524 60 N N 1.277 120.059 118.700 0.137 0.000 2.727 60 N HA -0.237 4.503 4.740 -0.001 0.000 0.249 60 N C -0.817 174.724 175.510 0.051 0.000 1.048 60 N CA 0.360 53.472 53.050 0.103 0.000 0.714 60 N CB -1.384 37.186 38.487 0.137 0.000 0.959 60 N HN 0.415 nan 8.380 nan 0.000 0.544 61 I N 1.038 121.538 120.570 -0.117 0.000 2.396 61 I HA 0.088 4.257 4.170 -0.001 0.000 0.289 61 I C 1.103 177.117 176.117 -0.172 0.000 1.056 61 I CA 0.011 61.084 61.300 -0.379 0.000 1.365 61 I CB 0.650 38.337 38.000 -0.523 0.000 1.407 61 I HN 0.311 nan 8.210 nan 0.000 0.509 62 Q N 6.478 126.208 119.800 -0.117 0.000 3.093 62 Q HA 0.426 4.766 4.340 -0.001 0.000 0.330 62 Q C -0.937 175.022 176.000 -0.068 0.000 0.947 62 Q CA -1.289 54.476 55.803 -0.063 0.000 0.801 62 Q CB 0.846 29.577 28.738 -0.012 0.000 1.470 62 Q HN 0.471 nan 8.270 nan 0.000 0.498 63 K N 0.173 120.542 120.400 -0.052 0.000 2.489 63 K HA -0.027 4.293 4.320 -0.001 0.000 0.278 63 K C -0.583 175.984 176.600 -0.055 0.000 1.000 63 K CA 0.872 57.113 56.287 -0.077 0.000 1.012 63 K CB 0.304 32.771 32.500 -0.054 0.000 0.903 63 K HN 0.807 nan 8.250 nan 0.000 0.485 64 E N -0.107 120.008 120.200 -0.143 0.000 3.916 64 E HA -0.187 4.163 4.350 -0.001 0.000 0.331 64 E C -0.808 175.872 176.600 0.134 0.000 0.729 64 E CA 0.878 57.256 56.400 -0.037 0.000 1.222 64 E CB -1.287 28.509 29.700 0.161 0.000 1.633 64 E HN 0.755 nan 8.360 nan 0.000 0.437 65 S N 0.938 116.672 115.700 0.057 0.000 2.558 65 S HA 0.115 4.585 4.470 -0.001 0.000 0.288 65 S C 0.228 174.959 174.600 0.218 0.000 1.318 65 S CA 0.416 58.713 58.200 0.162 0.000 1.056 65 S CB 0.947 64.100 63.200 -0.079 0.000 0.853 65 S HN 0.151 nan 8.310 nan 0.000 0.505 66 T N 4.648 119.409 114.554 0.345 0.000 2.758 66 T HA 0.437 4.787 4.350 -0.001 0.000 0.285 66 T C -0.092 174.787 174.700 0.299 0.000 0.981 66 T CA -0.508 61.761 62.100 0.281 0.000 0.965 66 T CB 0.254 69.249 68.868 0.212 0.000 0.927 66 T HN 0.338 nan 8.240 nan 0.000 0.448 67 L N 3.568 124.889 121.223 0.164 0.000 2.343 67 L HA 0.504 4.844 4.340 -0.001 0.000 0.275 67 L C 0.403 177.306 176.870 0.055 0.000 1.056 67 L CA -1.009 53.936 54.840 0.175 0.000 0.804 67 L CB 0.883 42.981 42.059 0.066 0.000 1.203 67 L HN 0.551 nan 8.230 nan 0.000 0.440 68 H N 2.627 121.740 119.070 0.071 0.000 2.466 68 H HA 0.309 4.864 4.556 -0.001 0.000 0.338 68 H C -0.850 174.493 175.328 0.025 0.000 1.091 68 H CA -0.826 55.247 56.048 0.042 0.000 1.207 68 H CB 2.826 32.606 29.762 0.030 0.000 1.466 68 H HN 0.242 nan 8.280 nan 0.000 0.493 69 L N 4.277 125.554 121.223 0.089 0.000 2.292 69 L HA 0.284 4.623 4.340 -0.001 0.000 0.284 69 L C -0.866 176.042 176.870 0.063 0.000 1.065 69 L CA -0.352 54.523 54.840 0.057 0.000 0.806 69 L CB 1.001 43.076 42.059 0.027 0.000 1.175 69 L HN 0.305 nan 8.230 nan 0.000 0.431 70 V N 5.731 125.673 119.914 0.047 0.000 2.604 70 V HA 0.381 4.501 4.120 -0.001 0.000 0.305 70 V C -0.306 175.803 176.094 0.024 0.000 1.043 70 V CA -0.875 61.447 62.300 0.036 0.000 0.888 70 V CB 1.722 33.564 31.823 0.031 0.000 0.995 70 V HN 0.706 nan 8.190 nan 0.000 0.429 71 L N 4.772 126.007 121.223 0.020 0.000 2.380 71 L HA 0.450 4.790 4.340 -0.001 0.000 0.273 71 L C 0.291 177.169 176.870 0.012 0.000 1.138 71 L CA 0.382 55.230 54.840 0.014 0.000 0.832 71 L CB 0.561 42.627 42.059 0.012 0.000 1.124 71 L HN 0.736 nan 8.230 nan 0.000 0.454 72 R N 5.304 125.810 120.500 0.011 0.000 2.246 72 R HA 0.514 4.854 4.340 -0.001 0.000 0.332 72 R C -0.931 175.374 176.300 0.008 0.000 0.974 72 R CA -0.570 55.536 56.100 0.010 0.000 0.837 72 R CB 0.508 30.814 30.300 0.010 0.000 1.145 72 R HN 0.771 nan 8.270 nan 0.000 0.467 73 L N 0.000 121.227 121.223 0.007 0.000 2.949 73 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 73 L CA 0.000 54.844 54.840 0.006 0.000 0.813 73 L CB 0.000 42.062 42.059 0.006 0.000 0.961 73 L HN 0.000 nan 8.230 nan 0.000 0.502