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 2jf5_1_B 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 0.000 176.232 176.300 -0.114 0.000 0.000 1 M CA 0.000 55.253 55.300 -0.079 0.000 0.000 1 M CB 0.000 32.558 32.600 -0.070 0.000 0.000 2 Q N 4.563 124.270 119.800 -0.156 0.000 2.309 2 Q HA 0.856 5.196 4.340 0.000 0.000 0.264 2 Q C -1.251 174.544 176.000 -0.342 0.000 1.008 2 Q CA -0.797 54.859 55.803 -0.245 0.000 0.853 2 Q CB 2.345 30.910 28.738 -0.288 0.000 1.314 2 Q HN 0.717 nan 8.270 nan 0.000 0.448 3 I N -1.724 118.623 120.570 -0.372 0.000 3.002 3 I HA 0.621 4.791 4.170 0.000 0.000 0.310 3 I C -1.229 174.602 176.117 -0.476 0.000 1.087 3 I CA -1.146 59.919 61.300 -0.391 0.000 1.017 3 I CB 1.645 39.527 38.000 -0.196 0.000 1.226 3 I HN 0.357 nan 8.210 nan 0.000 0.443 4 F N 2.438 122.360 119.950 -0.046 0.000 2.450 4 F HA 0.689 5.216 4.527 0.000 0.000 0.332 4 F C -0.092 175.662 175.800 -0.076 0.000 1.093 4 F CA -0.954 57.015 58.000 -0.051 0.000 1.003 4 F CB 1.996 40.969 39.000 -0.045 0.000 1.151 4 F HN 0.093 nan 8.300 nan 0.000 0.474 5 V N 3.020 123.001 119.914 0.113 0.000 2.407 5 V HA 0.350 4.470 4.120 0.000 0.000 0.291 5 V C -0.399 175.702 176.094 0.011 0.000 1.018 5 V CA -1.166 61.145 62.300 0.019 0.000 0.842 5 V CB 1.514 33.341 31.823 0.006 0.000 0.996 5 V HN 0.641 nan 8.190 nan 0.000 0.426 6 K N 2.851 123.215 120.400 -0.059 0.000 2.159 6 K HA 0.627 4.947 4.320 0.000 0.000 0.266 6 K C 0.295 176.928 176.600 0.054 0.000 0.975 6 K CA -0.449 55.830 56.287 -0.014 0.000 0.865 6 K CB 1.935 34.408 32.500 -0.045 0.000 1.087 6 K HN 0.846 nan 8.250 nan 0.000 0.446 7 T N -0.589 113.999 114.554 0.058 0.000 2.912 7 T HA 0.135 4.485 4.350 0.000 0.000 0.280 7 T C 1.206 175.947 174.700 0.069 0.000 0.989 7 T CA -0.904 61.232 62.100 0.060 0.000 0.995 7 T CB 0.819 69.710 68.868 0.038 0.000 1.077 7 T HN 0.439 nan 8.240 nan 0.000 0.531 8 L N 1.475 122.730 121.223 0.053 0.000 2.064 8 L HA -0.114 4.226 4.340 0.000 0.000 0.216 8 L C 2.446 179.333 176.870 0.030 0.000 1.077 8 L CA 2.858 57.721 54.840 0.038 0.000 0.766 8 L CB -1.322 40.752 42.059 0.024 0.000 0.890 8 L HN 1.042 nan 8.230 nan 0.000 0.435 9 T N -3.562 111.007 114.554 0.026 0.000 3.148 9 T HA 0.351 4.701 4.350 0.000 0.000 0.253 9 T C 1.380 176.092 174.700 0.020 0.000 1.134 9 T CA 0.325 62.436 62.100 0.018 0.000 1.051 9 T CB -0.413 68.463 68.868 0.014 0.000 0.959 9 T HN 0.746 nan 8.240 nan 0.000 0.525 10 G N 1.428 110.246 108.800 0.030 0.000 2.143 10 G HA2 -0.282 3.678 3.960 0.000 0.000 0.249 10 G HA3 -0.282 3.678 3.960 0.000 0.000 0.249 10 G C -0.028 174.883 174.900 0.018 0.000 0.981 10 G CA 0.181 45.298 45.100 0.028 0.000 0.665 10 G HN 0.797 nan 8.290 nan 0.000 0.528 11 K N 0.712 121.124 120.400 0.020 0.000 2.382 11 K HA 0.436 4.756 4.320 0.000 0.000 0.275 11 K C -0.359 176.254 176.600 0.021 0.000 1.009 11 K CA 0.467 56.764 56.287 0.018 0.000 0.970 11 K CB 0.241 32.753 32.500 0.019 0.000 0.934 11 K HN 0.073 nan 8.250 nan 0.000 0.479 12 T N 4.962 119.530 114.554 0.023 0.000 2.786 12 T HA 0.327 4.677 4.350 0.000 0.000 0.283 12 T C -0.427 174.315 174.700 0.069 0.000 0.992 12 T CA -0.640 61.485 62.100 0.041 0.000 0.954 12 T CB 0.463 69.343 68.868 0.019 0.000 0.934 12 T HN 0.610 nan 8.240 nan 0.000 0.440 13 I N 2.060 122.677 120.570 0.078 0.000 2.412 13 I HA 0.634 4.804 4.170 0.000 0.000 0.296 13 I C -0.540 175.633 176.117 0.094 0.000 0.987 13 I CA -0.328 61.013 61.300 0.069 0.000 1.180 13 I CB 1.606 39.627 38.000 0.034 0.000 1.340 13 I HN 0.422 nan 8.210 nan 0.000 0.455 14 T N 8.048 122.640 114.554 0.064 0.000 2.795 14 T HA 0.562 4.912 4.350 0.000 0.000 0.282 14 T C -0.245 174.417 174.700 -0.063 0.000 0.980 14 T CA -0.429 61.662 62.100 -0.016 0.000 1.012 14 T CB 1.141 69.997 68.868 -0.020 0.000 0.936 14 T HN 0.420 nan 8.240 nan 0.000 0.457 15 L N 2.330 123.483 121.223 -0.117 0.000 2.365 15 L HA 0.578 4.918 4.340 0.000 0.000 0.273 15 L C -0.011 176.786 176.870 -0.121 0.000 1.000 15 L CA -1.170 53.612 54.840 -0.097 0.000 0.819 15 L CB 1.950 43.961 42.059 -0.080 0.000 1.284 15 L HN 0.502 nan 8.230 nan 0.000 0.418 16 E N 2.802 122.949 120.200 -0.088 0.000 2.152 16 E HA 0.483 4.833 4.350 0.000 0.000 0.285 16 E C -0.866 175.690 176.600 -0.073 0.000 1.043 16 E CA -0.444 55.906 56.400 -0.084 0.000 0.839 16 E CB 1.131 30.794 29.700 -0.062 0.000 1.069 16 E HN 0.389 nan 8.360 nan 0.000 0.399 17 V N 0.627 120.492 119.914 -0.080 0.000 3.119 17 V HA 0.703 4.823 4.120 0.000 0.000 0.311 17 V C -0.596 175.462 176.094 -0.059 0.000 1.259 17 V CA -0.910 61.349 62.300 -0.068 0.000 1.067 17 V CB 1.865 33.640 31.823 -0.080 0.000 1.123 17 V HN 0.678 nan 8.190 nan 0.000 0.463 18 E N 0.197 120.366 120.200 -0.050 0.000 2.343 18 E HA 0.458 4.808 4.350 0.000 0.000 0.270 18 E C -2.376 174.199 176.600 -0.042 0.000 0.895 18 E CA -1.870 54.504 56.400 -0.043 0.000 0.767 18 E CB 2.473 32.154 29.700 -0.032 0.000 1.248 18 E HN 0.481 nan 8.360 nan 0.000 0.440 19 P HA -0.136 nan 4.420 nan 0.000 0.216 19 P C 0.737 178.022 177.300 -0.025 0.000 1.150 19 P CA 1.270 64.349 63.100 -0.035 0.000 0.843 19 P CB 0.229 31.912 31.700 -0.028 0.000 0.787 20 S N -1.366 114.322 115.700 -0.021 0.000 2.605 20 S HA 0.041 4.511 4.470 0.000 0.000 0.217 20 S C 0.458 175.052 174.600 -0.010 0.000 0.958 20 S CA -0.105 58.087 58.200 -0.014 0.000 0.919 20 S CB -0.737 62.455 63.200 -0.013 0.000 0.780 20 S HN 0.162 nan 8.310 nan 0.000 0.507 21 D N 3.955 124.345 120.400 -0.016 0.000 2.493 21 D HA 0.038 4.678 4.640 0.000 0.000 0.240 21 D C 0.828 177.128 176.300 -0.001 0.000 1.142 21 D CA 0.582 54.573 54.000 -0.014 0.000 0.872 21 D CB 0.811 41.595 40.800 -0.026 0.000 1.173 21 D HN 0.336 nan 8.370 nan 0.000 0.467 22 T N -0.044 114.513 114.554 0.005 0.000 2.802 22 T HA 0.076 4.426 4.350 0.000 0.000 0.305 22 T C 1.901 176.611 174.700 0.017 0.000 1.053 22 T CA -0.878 61.234 62.100 0.020 0.000 1.058 22 T CB 0.741 69.620 68.868 0.019 0.000 0.988 22 T HN 0.159 nan 8.240 nan 0.000 0.539 23 I N 0.988 121.579 120.570 0.035 0.000 2.286 23 I HA -0.102 4.068 4.170 0.000 0.000 0.248 23 I C 2.413 178.533 176.117 0.004 0.000 1.115 23 I CA 1.361 62.670 61.300 0.014 0.000 1.392 23 I CB -1.693 36.325 38.000 0.030 0.000 1.065 23 I HN 0.730 nan 8.210 nan 0.000 0.418 24 E N 1.119 121.326 120.200 0.012 0.000 2.118 24 E HA -0.199 4.151 4.350 0.000 0.000 0.195 24 E C 1.930 178.529 176.600 -0.001 0.000 0.992 24 E CA 1.147 57.550 56.400 0.006 0.000 0.804 24 E CB -0.312 29.393 29.700 0.009 0.000 0.741 24 E HN 0.430 nan 8.360 nan 0.000 0.458 25 N N -0.066 118.633 118.700 -0.003 0.000 2.166 25 N HA -0.107 4.633 4.740 0.000 0.000 0.186 25 N C 1.718 177.218 175.510 -0.016 0.000 1.019 25 N CA 0.903 53.947 53.050 -0.009 0.000 0.856 25 N CB -0.289 38.191 38.487 -0.011 0.000 0.993 25 N HN 0.037 nan 8.380 nan 0.000 0.426 26 V N 1.392 121.294 119.914 -0.020 0.000 2.358 26 V HA -0.181 3.939 4.120 0.000 0.000 0.246 26 V C 2.069 178.150 176.094 -0.021 0.000 1.047 26 V CA 1.426 63.709 62.300 -0.029 0.000 1.035 26 V CB -0.372 31.427 31.823 -0.041 0.000 0.658 26 V HN 0.306 nan 8.190 nan 0.000 0.452 27 K N 0.477 120.869 120.400 -0.015 0.000 2.097 27 K HA -0.140 4.180 4.320 0.000 0.000 0.206 27 K C 2.300 178.895 176.600 -0.008 0.000 1.049 27 K CA 1.494 57.776 56.287 -0.009 0.000 0.933 27 K CB -0.416 32.082 32.500 -0.004 0.000 0.717 27 K HN 0.482 nan 8.250 nan 0.000 0.442 28 A N 1.829 124.644 122.820 -0.008 0.000 1.930 28 A HA -0.182 4.138 4.320 0.000 0.000 0.217 28 A C 1.870 179.448 177.584 -0.010 0.000 1.175 28 A CA 1.464 53.496 52.037 -0.007 0.000 0.627 28 A CB -0.246 18.750 19.000 -0.007 0.000 0.815 28 A HN 0.187 nan 8.150 nan 0.000 0.443 29 K N -0.471 119.920 120.400 -0.014 0.000 2.148 29 K HA 0.007 4.327 4.320 0.000 0.000 0.204 29 K C 1.659 178.251 176.600 -0.014 0.000 1.050 29 K CA 1.339 57.616 56.287 -0.017 0.000 0.942 29 K CB -0.292 32.193 32.500 -0.025 0.000 0.724 29 K HN 0.540 nan 8.250 nan 0.000 0.446 30 I N 0.964 121.526 120.570 -0.012 0.000 2.353 30 I HA -0.271 3.899 4.170 0.000 0.000 0.248 30 I C 2.728 178.843 176.117 -0.004 0.000 1.119 30 I CA 1.045 62.341 61.300 -0.007 0.000 1.417 30 I CB -0.181 37.816 38.000 -0.005 0.000 1.078 30 I HN 0.249 nan 8.210 nan 0.000 0.421 31 Q N 0.954 120.751 119.800 -0.004 0.000 2.096 31 Q HA -0.276 4.064 4.340 0.000 0.000 0.204 31 Q C 1.675 177.674 176.000 -0.002 0.000 0.982 31 Q CA 2.005 57.807 55.803 -0.002 0.000 0.850 31 Q CB 0.041 28.778 28.738 -0.002 0.000 0.901 31 Q HN 0.423 nan 8.270 nan 0.000 0.422 32 D N -0.013 120.385 120.400 -0.004 0.000 2.117 32 D HA -0.123 4.517 4.640 0.000 0.000 0.197 32 D C 1.669 177.967 176.300 -0.003 0.000 0.987 32 D CA 1.157 55.154 54.000 -0.005 0.000 0.829 32 D CB 0.080 40.876 40.800 -0.007 0.000 0.961 32 D HN 0.267 nan 8.370 nan 0.000 0.460 33 K N 0.014 120.412 120.400 -0.003 0.000 2.137 33 K HA 0.002 4.322 4.320 0.000 0.000 0.202 33 K C 1.421 178.022 176.600 0.002 0.000 1.052 33 K CA 0.715 57.001 56.287 -0.001 0.000 0.961 33 K CB 0.377 32.876 32.500 -0.002 0.000 0.741 33 K HN 0.051 nan 8.250 nan 0.000 0.452 34 E N -0.998 119.203 120.200 0.002 0.000 2.485 34 E HA 0.082 4.432 4.350 0.000 0.000 0.213 34 E C 0.802 177.404 176.600 0.004 0.000 0.923 34 E CA 0.436 56.838 56.400 0.004 0.000 1.054 34 E CB 1.252 30.956 29.700 0.006 0.000 1.077 34 E HN 0.398 nan 8.360 nan 0.000 0.509 35 G N 2.240 111.041 108.800 0.002 0.000 2.147 35 G HA2 -0.277 3.683 3.960 0.000 0.000 0.244 35 G HA3 -0.277 3.683 3.960 0.000 0.000 0.244 35 G C 0.199 175.101 174.900 0.003 0.000 1.005 35 G CA 0.288 45.389 45.100 0.002 0.000 0.713 35 G HN 0.227 nan 8.290 nan 0.000 0.515 36 I N 1.381 121.953 120.570 0.003 0.000 2.331 36 I HA 0.301 4.471 4.170 0.000 0.000 0.292 36 I C -1.905 174.214 176.117 0.003 0.000 0.998 36 I CA -2.539 58.764 61.300 0.004 0.000 1.267 36 I CB 1.565 39.568 38.000 0.006 0.000 1.386 36 I HN -0.156 nan 8.210 nan 0.000 0.476 37 P HA 0.046 nan 4.420 nan 0.000 0.265 37 P C -2.073 175.229 177.300 0.003 0.000 1.193 37 P CA -0.891 62.211 63.100 0.003 0.000 0.765 37 P CB 0.119 31.822 31.700 0.004 0.000 0.823 38 P HA -0.190 nan 4.420 nan 0.000 0.218 38 P C 0.778 178.080 177.300 0.005 0.000 1.148 38 P CA 1.440 64.542 63.100 0.003 0.000 0.822 38 P CB -0.209 31.492 31.700 0.002 0.000 0.784 39 D N -0.395 120.008 120.400 0.005 0.000 2.310 39 D HA -0.166 4.474 4.640 0.000 0.000 0.212 39 D C 1.385 177.689 176.300 0.007 0.000 0.965 39 D CA 0.839 54.843 54.000 0.006 0.000 0.879 39 D CB -0.627 40.177 40.800 0.006 0.000 0.921 39 D HN 0.364 nan 8.370 nan 0.000 0.510 40 Q N 0.021 119.825 119.800 0.006 0.000 2.360 40 Q HA 0.087 4.427 4.340 0.000 0.000 0.202 40 Q C 0.253 176.258 176.000 0.008 0.000 0.915 40 Q CA 0.116 55.923 55.803 0.007 0.000 0.943 40 Q CB 0.419 29.161 28.738 0.007 0.000 1.064 40 Q HN 0.386 nan 8.270 nan 0.000 0.511 41 Q N 0.981 120.785 119.800 0.008 0.000 2.257 41 Q HA 0.367 4.707 4.340 0.000 0.000 0.255 41 Q C -0.524 175.481 176.000 0.009 0.000 0.920 41 Q CA -0.424 55.385 55.803 0.009 0.000 0.927 41 Q CB 1.225 29.966 28.738 0.006 0.000 1.229 41 Q HN -0.109 nan 8.270 nan 0.000 0.433 42 R N 2.292 122.799 120.500 0.013 0.000 2.534 42 R HA 0.550 4.890 4.340 0.000 0.000 0.301 42 R C -1.010 175.300 176.300 0.016 0.000 0.961 42 R CA -0.632 55.476 56.100 0.012 0.000 0.871 42 R CB 1.217 31.526 30.300 0.014 0.000 1.170 42 R HN 0.595 nan 8.270 nan 0.000 0.446 43 L N 3.936 125.161 121.223 0.004 0.000 2.341 43 L HA 0.550 4.890 4.340 0.000 0.000 0.278 43 L C -0.562 176.311 176.870 0.006 0.000 1.005 43 L CA -1.008 53.835 54.840 0.005 0.000 0.818 43 L CB 1.598 43.641 42.059 -0.026 0.000 1.259 43 L HN 0.345 nan 8.230 nan 0.000 0.418 44 I N 3.358 123.967 120.570 0.064 0.000 2.509 44 I HA 0.427 4.597 4.170 0.000 0.000 0.293 44 I C -0.872 175.362 176.117 0.196 0.000 1.020 44 I CA -0.239 61.113 61.300 0.088 0.000 1.088 44 I CB 1.814 39.864 38.000 0.084 0.000 1.267 44 I HN 0.251 nan 8.210 nan 0.000 0.430 45 F N 6.423 126.354 119.950 -0.031 0.000 2.539 45 F HA 0.687 5.214 4.527 0.000 0.000 0.318 45 F C 0.609 176.431 175.800 0.036 0.000 1.135 45 F CA -0.805 57.199 58.000 0.007 0.000 0.915 45 F CB 1.574 40.531 39.000 -0.071 0.000 1.176 45 F HN 0.717 nan 8.300 nan 0.000 0.440 46 A N 4.137 126.606 122.820 -0.584 0.000 2.640 46 A HA 0.144 4.464 4.320 0.000 0.000 0.300 46 A C 1.686 179.144 177.584 -0.210 0.000 1.499 46 A CA 1.571 53.310 52.037 -0.497 0.000 0.759 46 A CB -2.133 16.405 19.000 -0.770 0.000 1.048 46 A HN 2.743 nan 8.150 nan 0.000 0.450 47 G N -1.572 107.160 108.800 -0.114 0.000 2.234 47 G HA2 -0.322 3.638 3.960 0.000 0.000 0.260 47 G HA3 -0.322 3.638 3.960 0.000 0.000 0.260 47 G C 0.199 175.086 174.900 -0.022 0.000 0.987 47 G CA 1.375 46.435 45.100 -0.066 0.000 0.625 47 G HN 1.525 nan 8.290 nan 0.000 0.532 48 K N 0.919 121.319 120.400 -0.000 0.000 2.213 48 K HA 0.480 4.800 4.320 0.000 0.000 0.270 48 K C 0.357 176.968 176.600 0.018 0.000 1.002 48 K CA -0.615 55.696 56.287 0.040 0.000 0.868 48 K CB 0.746 33.313 32.500 0.111 0.000 1.093 48 K HN 0.267 nan 8.250 nan 0.000 0.454 49 Q N 4.933 124.744 119.800 0.020 0.000 2.289 49 Q HA 0.101 4.441 4.340 0.000 0.000 0.273 49 Q C -0.749 175.227 176.000 -0.039 0.000 1.029 49 Q CA -0.215 55.586 55.803 -0.002 0.000 0.896 49 Q CB 0.551 29.299 28.738 0.017 0.000 1.182 49 Q HN 0.549 nan 8.270 nan 0.000 0.385 50 L N 3.889 125.026 121.223 -0.144 0.000 2.371 50 L HA 0.285 4.625 4.340 0.000 0.000 0.272 50 L C 0.047 176.906 176.870 -0.018 0.000 1.124 50 L CA -0.053 54.613 54.840 -0.290 0.000 0.816 50 L CB 0.818 42.632 42.059 -0.409 0.000 1.129 50 L HN 0.659 nan 8.230 nan 0.000 0.448 51 E N 1.389 121.679 120.200 0.150 0.000 2.183 51 E HA 0.185 4.535 4.350 0.000 0.000 0.271 51 E C -1.192 175.476 176.600 0.113 0.000 0.919 51 E CA -0.994 55.484 56.400 0.130 0.000 0.781 51 E CB 1.555 31.345 29.700 0.150 0.000 1.140 51 E HN 0.427 nan 8.360 nan 0.000 0.402 52 D N 1.321 121.759 120.400 0.065 0.000 2.586 52 D HA 0.060 4.700 4.640 0.000 0.000 0.234 52 D C 1.127 177.460 176.300 0.055 0.000 1.132 52 D CA 1.812 55.842 54.000 0.049 0.000 0.860 52 D CB 0.693 41.512 40.800 0.032 0.000 1.159 52 D HN 0.791 nan 8.370 nan 0.000 0.490 53 G N 2.293 111.123 108.800 0.050 0.000 2.278 53 G HA2 -0.219 3.741 3.960 0.000 0.000 0.210 53 G HA3 -0.219 3.741 3.960 0.000 0.000 0.210 53 G C 0.517 175.443 174.900 0.044 0.000 1.000 53 G CA -0.458 44.665 45.100 0.039 0.000 0.635 53 G HN 0.449 nan 8.290 nan 0.000 0.495 54 R N 1.178 121.727 120.500 0.081 0.000 2.553 54 R HA 0.686 5.026 4.340 0.000 0.000 0.263 54 R C 0.583 176.949 176.300 0.110 0.000 1.066 54 R CA 0.461 56.612 56.100 0.085 0.000 1.135 54 R CB 0.556 30.942 30.300 0.143 0.000 1.148 54 R HN 0.538 nan 8.270 nan 0.000 0.558 55 T N -2.725 111.876 114.554 0.079 0.000 2.950 55 T HA 0.356 4.706 4.350 0.000 0.000 0.288 55 T C 1.779 176.563 174.700 0.140 0.000 1.035 55 T CA -0.925 61.219 62.100 0.073 0.000 1.028 55 T CB 0.910 69.789 68.868 0.018 0.000 1.109 55 T HN 0.394 nan 8.240 nan 0.000 0.514 56 L N 1.113 122.381 121.223 0.074 0.000 2.013 56 L HA -0.173 4.167 4.340 0.000 0.000 0.212 56 L C 3.142 180.036 176.870 0.040 0.000 1.073 56 L CA 2.065 56.927 54.840 0.037 0.000 0.753 56 L CB -0.996 41.032 42.059 -0.052 0.000 0.890 56 L HN 0.955 nan 8.230 nan 0.000 0.432 57 S N -1.254 114.451 115.700 0.009 0.000 2.419 57 S HA -0.185 4.285 4.470 0.000 0.000 0.233 57 S C 1.512 176.101 174.600 -0.019 0.000 1.016 57 S CA 1.203 59.400 58.200 -0.006 0.000 0.974 57 S CB -0.449 62.742 63.200 -0.015 0.000 0.786 57 S HN 0.377 nan 8.310 nan 0.000 0.492 58 D N 0.974 121.339 120.400 -0.059 0.000 2.182 58 D HA -0.078 4.562 4.640 0.000 0.000 0.201 58 D C 0.853 176.978 176.300 -0.293 0.000 0.986 58 D CA 1.167 55.040 54.000 -0.210 0.000 0.847 58 D CB -0.316 40.263 40.800 -0.367 0.000 0.942 58 D HN 0.642 nan 8.370 nan 0.000 0.467 59 Y N -0.374 119.929 120.300 0.006 0.000 2.468 59 Y HA 0.115 4.665 4.550 0.000 0.000 0.268 59 Y C 0.666 176.609 175.900 0.073 0.000 1.177 59 Y CA -0.363 57.771 58.100 0.057 0.000 1.265 59 Y CB -0.029 38.462 38.460 0.051 0.000 1.103 59 Y HN -0.189 nan 8.280 nan 0.000 0.522 60 N N 0.935 119.707 118.700 0.121 0.000 2.735 60 N HA -0.234 4.506 4.740 0.000 0.000 0.248 60 N C -0.857 174.664 175.510 0.018 0.000 1.083 60 N CA 0.315 53.420 53.050 0.091 0.000 0.703 60 N CB -1.460 37.114 38.487 0.146 0.000 1.005 60 N HN 0.402 nan 8.380 nan 0.000 0.550 61 I N 0.988 121.458 120.570 -0.166 0.000 2.396 61 I HA 0.079 4.249 4.170 0.000 0.000 0.289 61 I C 1.031 177.036 176.117 -0.186 0.000 1.056 61 I CA 0.106 61.150 61.300 -0.428 0.000 1.365 61 I CB 0.771 38.410 38.000 -0.602 0.000 1.407 61 I HN 0.225 nan 8.210 nan 0.000 0.509 62 Q N 5.175 124.906 119.800 -0.115 0.000 2.486 62 Q HA 0.371 4.711 4.340 0.000 0.000 0.274 62 Q C -0.550 175.417 176.000 -0.056 0.000 1.076 62 Q CA -1.196 54.576 55.803 -0.052 0.000 0.872 62 Q CB 1.765 30.505 28.738 0.004 0.000 1.383 62 Q HN 0.493 nan 8.270 nan 0.000 0.478 63 K N 0.529 120.903 120.400 -0.043 0.000 2.524 63 K HA -0.110 4.210 4.320 0.000 0.000 0.279 63 K C -0.580 176.007 176.600 -0.021 0.000 0.993 63 K CA 0.723 56.976 56.287 -0.056 0.000 1.030 63 K CB 0.308 32.782 32.500 -0.043 0.000 0.891 63 K HN 0.689 nan 8.250 nan 0.000 0.488 64 E N -0.182 119.980 120.200 -0.064 0.000 4.028 64 E HA -0.187 4.163 4.350 0.000 0.000 0.343 64 E C -0.795 175.935 176.600 0.217 0.000 0.700 64 E CA 0.961 57.409 56.400 0.080 0.000 1.288 64 E CB -1.276 28.534 29.700 0.182 0.000 1.677 64 E HN 0.752 nan 8.360 nan 0.000 0.424 65 S N 0.714 116.480 115.700 0.110 0.000 2.573 65 S HA 0.200 4.670 4.470 0.000 0.000 0.277 65 S C 0.249 174.985 174.600 0.228 0.000 1.346 65 S CA 0.280 58.588 58.200 0.180 0.000 1.034 65 S CB 1.053 64.245 63.200 -0.013 0.000 0.879 65 S HN 0.162 nan 8.310 nan 0.000 0.528 66 T N 3.463 118.191 114.554 0.289 0.000 2.779 66 T HA 0.518 4.868 4.350 0.000 0.000 0.280 66 T C -0.744 174.023 174.700 0.111 0.000 0.987 66 T CA -0.540 61.662 62.100 0.170 0.000 0.966 66 T CB 0.671 69.573 68.868 0.055 0.000 0.933 66 T HN 0.158 nan 8.240 nan 0.000 0.442 67 L N 3.281 124.491 121.223 -0.021 0.000 2.334 67 L HA 0.461 4.801 4.340 0.000 0.000 0.272 67 L C 0.147 176.875 176.870 -0.236 0.000 1.020 67 L CA -0.619 54.207 54.840 -0.024 0.000 0.812 67 L CB 1.136 43.190 42.059 -0.008 0.000 1.264 67 L HN 0.621 nan 8.230 nan 0.000 0.439 68 H N 2.856 121.971 119.070 0.074 0.000 2.511 68 H HA 0.349 4.905 4.556 0.000 0.000 0.328 68 H C -0.905 174.439 175.328 0.027 0.000 1.044 68 H CA -0.863 55.211 56.048 0.044 0.000 1.212 68 H CB 2.239 32.018 29.762 0.029 0.000 1.428 68 H HN 0.289 nan 8.280 nan 0.000 0.483 69 L N 4.816 126.101 121.223 0.103 0.000 2.278 69 L HA 0.218 4.558 4.340 0.000 0.000 0.287 69 L C -0.804 176.105 176.870 0.065 0.000 1.072 69 L CA -0.335 54.543 54.840 0.063 0.000 0.819 69 L CB 0.574 42.655 42.059 0.038 0.000 1.176 69 L HN 0.293 nan 8.230 nan 0.000 0.435 70 V N 6.755 126.698 119.914 0.049 0.000 2.417 70 V HA 0.400 4.520 4.120 0.000 0.000 0.291 70 V C 0.118 176.226 176.094 0.023 0.000 1.024 70 V CA -0.676 61.645 62.300 0.035 0.000 0.861 70 V CB 1.570 33.410 31.823 0.028 0.000 0.985 70 V HN 0.583 nan 8.190 nan 0.000 0.436 71 L N 4.640 125.874 121.223 0.019 0.000 2.292 71 L HA 0.536 4.876 4.340 0.000 0.000 0.284 71 L C 0.739 177.616 176.870 0.011 0.000 1.065 71 L CA -0.509 54.340 54.840 0.014 0.000 0.806 71 L CB 0.941 43.008 42.059 0.013 0.000 1.175 71 L HN 0.593 nan 8.230 nan 0.000 0.431 72 R N 3.454 123.960 120.500 0.010 0.000 2.446 72 R HA 0.106 4.446 4.340 0.000 0.000 0.314 72 R C -0.634 175.670 176.300 0.007 0.000 1.003 72 R CA -0.799 55.306 56.100 0.008 0.000 1.018 72 R CB 0.134 30.439 30.300 0.008 0.000 0.945 72 R HN 0.399 nan 8.270 nan 0.000 0.419 73 L N 2.977 124.204 121.223 0.006 0.000 2.640 73 L HA 0.052 4.392 4.340 0.000 0.000 0.280 73 L C 0.592 177.465 176.870 0.005 0.000 1.229 73 L CA 0.551 55.394 54.840 0.005 0.000 0.919 73 L CB -0.075 41.987 42.059 0.004 0.000 1.168 73 L HN 0.466 nan 8.230 nan 0.000 0.496 74 R N 3.086 123.588 120.500 0.005 0.000 2.474 74 R HA 0.287 4.627 4.340 0.000 0.000 0.339 74 R C 1.266 177.569 176.300 0.004 0.000 1.033 74 R CA 1.121 57.223 56.100 0.005 0.000 0.997 74 R CB -0.487 29.816 30.300 0.004 0.000 0.963 74 R HN 1.064 nan 8.270 nan 0.000 0.438 75 G N 2.725 111.528 108.800 0.004 0.000 3.377 75 G HA2 -0.303 3.657 3.960 0.000 0.000 0.304 75 G HA3 -0.303 3.657 3.960 0.000 0.000 0.304 75 G C 0.194 175.096 174.900 0.004 0.000 1.366 75 G CA -0.206 44.896 45.100 0.004 0.000 1.020 75 G HN 0.975 nan 8.290 nan 0.000 0.621 76 G N 0.000 108.802 108.800 0.003 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 0.003 0.000 0.502 76 G HN 0.000 nan 8.290 nan 0.000 0.925