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 3h7p_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 0.000 176.225 176.300 -0.125 0.000 0.000 1 M CA 0.000 55.248 55.300 -0.087 0.000 0.000 1 M CB 0.000 32.548 32.600 -0.087 0.000 0.000 2 Q N 2.460 122.156 119.800 -0.174 0.000 2.256 2 Q HA 0.830 5.170 4.340 0.000 0.000 0.257 2 Q C -0.854 174.900 176.000 -0.410 0.000 0.936 2 Q CA -0.803 54.835 55.803 -0.274 0.000 0.903 2 Q CB 2.716 31.270 28.738 -0.307 0.000 1.263 2 Q HN 0.685 nan 8.270 nan 0.000 0.440 3 I N -2.134 118.182 120.570 -0.422 0.000 3.002 3 I HA 0.633 4.803 4.170 0.000 0.000 0.310 3 I C -1.152 174.643 176.117 -0.537 0.000 1.087 3 I CA -1.197 59.813 61.300 -0.483 0.000 1.017 3 I CB 1.545 39.398 38.000 -0.243 0.000 1.226 3 I HN 0.300 nan 8.210 nan 0.000 0.443 4 F N 2.213 122.142 119.950 -0.034 0.000 2.458 4 F HA 0.701 5.228 4.527 0.000 0.000 0.330 4 F C -0.090 175.674 175.800 -0.059 0.000 1.082 4 F CA -0.994 56.981 58.000 -0.041 0.000 0.995 4 F CB 1.990 40.966 39.000 -0.039 0.000 1.170 4 F HN 0.096 nan 8.300 nan 0.000 0.478 5 V N 2.300 122.291 119.914 0.127 0.000 2.444 5 V HA 0.304 4.424 4.120 0.000 0.000 0.294 5 V C -0.317 175.770 176.094 -0.013 0.000 1.022 5 V CA -1.309 61.007 62.300 0.027 0.000 0.850 5 V CB 1.677 33.509 31.823 0.016 0.000 0.992 5 V HN 0.642 nan 8.190 nan 0.000 0.426 6 K N 3.635 123.966 120.400 -0.114 0.000 2.316 6 K HA 0.366 4.686 4.320 0.000 0.000 0.289 6 K C 0.615 177.197 176.600 -0.031 0.000 1.070 6 K CA -0.176 56.043 56.287 -0.113 0.000 0.928 6 K CB 0.680 33.028 32.500 -0.254 0.000 1.039 6 K HN 0.938 nan 8.250 nan 0.000 0.480 7 T N 0.670 115.221 114.554 -0.005 0.000 2.814 7 T HA 0.171 4.521 4.350 0.000 0.000 0.284 7 T C 1.482 176.194 174.700 0.021 0.000 0.998 7 T CA -0.678 61.428 62.100 0.011 0.000 0.935 7 T CB 0.420 69.293 68.868 0.010 0.000 1.167 7 T HN 0.547 nan 8.240 nan 0.000 0.545 8 L N 0.608 121.843 121.223 0.020 0.000 2.362 8 L HA 0.025 4.365 4.340 0.000 0.000 0.219 8 L C 2.837 179.718 176.870 0.018 0.000 1.134 8 L CA 1.357 56.210 54.840 0.022 0.000 0.807 8 L CB -0.941 41.129 42.059 0.018 0.000 0.927 8 L HN 0.968 nan 8.230 nan 0.000 0.447 9 T N -4.673 109.889 114.554 0.013 0.000 3.065 9 T HA 0.243 4.593 4.350 0.000 0.000 0.252 9 T C 1.522 176.228 174.700 0.010 0.000 1.099 9 T CA 0.604 62.709 62.100 0.010 0.000 1.063 9 T CB 0.763 69.635 68.868 0.006 0.000 0.948 9 T HN 0.424 nan 8.240 nan 0.000 0.506 10 G N 1.748 110.556 108.800 0.012 0.000 2.213 10 G HA2 -0.251 3.709 3.960 0.000 0.000 0.226 10 G HA3 -0.251 3.709 3.960 0.000 0.000 0.226 10 G C 0.075 174.973 174.900 -0.003 0.000 0.992 10 G CA 0.149 45.256 45.100 0.011 0.000 0.632 10 G HN 0.902 nan 8.290 nan 0.000 0.511 11 K N 1.042 121.439 120.400 -0.004 0.000 2.276 11 K HA 0.483 4.803 4.320 0.000 0.000 0.259 11 K C -0.772 175.818 176.600 -0.016 0.000 1.001 11 K CA 0.633 56.914 56.287 -0.011 0.000 0.927 11 K CB 0.441 32.939 32.500 -0.003 0.000 0.969 11 K HN 0.039 nan 8.250 nan 0.000 0.490 12 T N 4.117 118.658 114.554 -0.023 0.000 2.812 12 T HA 0.402 4.752 4.350 0.000 0.000 0.282 12 T C -0.197 174.517 174.700 0.023 0.000 0.990 12 T CA -0.789 61.299 62.100 -0.020 0.000 0.960 12 T CB 0.487 69.306 68.868 -0.082 0.000 0.948 12 T HN 0.603 nan 8.240 nan 0.000 0.438 13 I N 0.023 120.630 120.570 0.061 0.000 2.982 13 I HA 0.800 4.970 4.170 0.000 0.000 0.312 13 I C -0.508 175.708 176.117 0.166 0.000 1.041 13 I CA -0.836 60.514 61.300 0.084 0.000 1.053 13 I CB 2.166 40.194 38.000 0.047 0.000 1.248 13 I HN 0.341 nan 8.210 nan 0.000 0.471 14 T N 4.502 119.137 114.554 0.134 0.000 2.807 14 T HA 0.618 4.968 4.350 0.000 0.000 0.279 14 T C -0.342 174.356 174.700 -0.004 0.000 0.993 14 T CA -0.443 61.718 62.100 0.100 0.000 0.970 14 T CB 1.398 70.339 68.868 0.122 0.000 0.950 14 T HN 0.366 nan 8.240 nan 0.000 0.441 15 L N 2.455 123.635 121.223 -0.071 0.000 2.346 15 L HA 0.590 4.930 4.340 0.000 0.000 0.276 15 L C 0.067 176.877 176.870 -0.100 0.000 1.006 15 L CA -1.127 53.672 54.840 -0.069 0.000 0.817 15 L CB 1.844 43.867 42.059 -0.061 0.000 1.272 15 L HN 0.515 nan 8.230 nan 0.000 0.421 16 E N 3.068 123.226 120.200 -0.070 0.000 2.167 16 E HA 0.476 4.827 4.350 0.000 0.000 0.284 16 E C -1.022 175.540 176.600 -0.064 0.000 1.016 16 E CA -0.460 55.898 56.400 -0.071 0.000 0.817 16 E CB 1.160 30.831 29.700 -0.049 0.000 1.080 16 E HN 0.362 nan 8.360 nan 0.000 0.397 17 V N 0.632 120.501 119.914 -0.075 0.000 3.160 17 V HA 0.647 4.767 4.120 0.000 0.000 0.310 17 V C -0.440 175.619 176.094 -0.058 0.000 1.181 17 V CA -1.026 61.236 62.300 -0.064 0.000 1.047 17 V CB 1.911 33.689 31.823 -0.075 0.000 1.068 17 V HN 0.667 nan 8.190 nan 0.000 0.441 18 E N 1.649 121.821 120.200 -0.047 0.000 2.222 18 E HA 0.424 4.774 4.350 0.000 0.000 0.272 18 E C -2.135 174.439 176.600 -0.043 0.000 0.982 18 E CA -1.923 54.453 56.400 -0.041 0.000 0.842 18 E CB 2.142 31.823 29.700 -0.031 0.000 1.144 18 E HN 0.547 nan 8.360 nan 0.000 0.397 19 P HA -0.111 nan 4.420 nan 0.000 0.219 19 P C 0.678 177.958 177.300 -0.033 0.000 1.146 19 P CA 1.174 64.249 63.100 -0.041 0.000 0.808 19 P CB 0.292 31.971 31.700 -0.034 0.000 0.779 20 S N -1.575 114.108 115.700 -0.028 0.000 2.556 20 S HA 0.050 4.520 4.470 0.000 0.000 0.216 20 S C 0.529 175.118 174.600 -0.018 0.000 0.970 20 S CA -0.139 58.048 58.200 -0.023 0.000 0.912 20 S CB -0.634 62.554 63.200 -0.021 0.000 0.790 20 S HN 0.165 nan 8.310 nan 0.000 0.504 21 D N 3.745 124.133 120.400 -0.020 0.000 2.506 21 D HA 0.038 4.678 4.640 0.000 0.000 0.234 21 D C 0.757 177.056 176.300 -0.002 0.000 1.143 21 D CA 0.707 54.699 54.000 -0.015 0.000 0.871 21 D CB 0.786 41.572 40.800 -0.022 0.000 1.190 21 D HN 0.316 nan 8.370 nan 0.000 0.459 22 T N -0.481 114.075 114.554 0.005 0.000 2.849 22 T HA 0.169 4.519 4.350 0.000 0.000 0.284 22 T C 1.862 176.579 174.700 0.029 0.000 1.004 22 T CA -0.941 61.172 62.100 0.021 0.000 1.021 22 T CB 0.843 69.722 68.868 0.018 0.000 1.013 22 T HN 0.148 nan 8.240 nan 0.000 0.527 23 I N 0.458 121.062 120.570 0.056 0.000 2.361 23 I HA -0.087 4.083 4.170 0.000 0.000 0.251 23 I C 2.526 178.657 176.117 0.024 0.000 1.133 23 I CA 1.394 62.721 61.300 0.045 0.000 1.413 23 I CB -1.467 36.577 38.000 0.073 0.000 1.073 23 I HN 0.811 nan 8.210 nan 0.000 0.424 24 E N 1.764 121.979 120.200 0.026 0.000 2.077 24 E HA -0.215 4.135 4.350 0.000 0.000 0.193 24 E C 1.869 178.474 176.600 0.008 0.000 0.989 24 E CA 1.511 57.921 56.400 0.016 0.000 0.800 24 E CB -0.205 29.505 29.700 0.016 0.000 0.746 24 E HN 0.334 nan 8.360 nan 0.000 0.452 25 N N -0.292 118.411 118.700 0.005 0.000 2.104 25 N HA -0.131 4.609 4.740 0.000 0.000 0.190 25 N C 1.787 177.293 175.510 -0.007 0.000 1.024 25 N CA 1.501 54.550 53.050 -0.002 0.000 0.853 25 N CB -0.415 38.068 38.487 -0.005 0.000 1.008 25 N HN 0.102 nan 8.380 nan 0.000 0.424 26 V N 1.176 121.085 119.914 -0.008 0.000 2.343 26 V HA -0.189 3.931 4.120 0.000 0.000 0.247 26 V C 2.124 178.212 176.094 -0.009 0.000 1.051 26 V CA 1.453 63.744 62.300 -0.015 0.000 1.036 26 V CB -0.355 31.455 31.823 -0.022 0.000 0.654 26 V HN 0.309 nan 8.190 nan 0.000 0.451 27 K N 0.156 120.554 120.400 -0.002 0.000 2.097 27 K HA -0.090 4.230 4.320 0.000 0.000 0.205 27 K C 2.300 178.900 176.600 0.001 0.000 1.050 27 K CA 1.358 57.646 56.287 0.001 0.000 0.938 27 K CB -0.365 32.138 32.500 0.006 0.000 0.718 27 K HN 0.481 nan 8.250 nan 0.000 0.442 28 A N 1.777 124.597 122.820 -0.000 0.000 1.898 28 A HA -0.190 4.130 4.320 0.000 0.000 0.216 28 A C 1.837 179.420 177.584 -0.003 0.000 1.181 28 A CA 1.458 53.495 52.037 -0.001 0.000 0.620 28 A CB -0.239 18.761 19.000 -0.001 0.000 0.819 28 A HN 0.182 nan 8.150 nan 0.000 0.442 29 K N -0.427 119.969 120.400 -0.006 0.000 2.057 29 K HA -0.050 4.270 4.320 0.000 0.000 0.207 29 K C 1.750 178.348 176.600 -0.005 0.000 1.049 29 K CA 1.554 57.836 56.287 -0.008 0.000 0.931 29 K CB -0.369 32.122 32.500 -0.015 0.000 0.714 29 K HN 0.508 nan 8.250 nan 0.000 0.440 30 I N 1.953 122.521 120.570 -0.003 0.000 2.286 30 I HA -0.327 3.843 4.170 0.000 0.000 0.248 30 I C 2.644 178.763 176.117 0.003 0.000 1.115 30 I CA 1.331 62.631 61.300 0.001 0.000 1.392 30 I CB -0.313 37.688 38.000 0.003 0.000 1.065 30 I HN 0.271 nan 8.210 nan 0.000 0.418 31 Q N 0.312 120.114 119.800 0.003 0.000 2.170 31 Q HA -0.223 4.117 4.340 0.000 0.000 0.203 31 Q C 1.389 177.390 176.000 0.003 0.000 0.976 31 Q CA 1.668 57.473 55.803 0.004 0.000 0.858 31 Q CB -0.397 28.343 28.738 0.003 0.000 0.907 31 Q HN 0.362 nan 8.270 nan 0.000 0.433 32 D N 1.271 121.672 120.400 0.002 0.000 2.123 32 D HA -0.116 4.524 4.640 0.000 0.000 0.196 32 D C 1.571 177.873 176.300 0.003 0.000 0.992 32 D CA 1.445 55.446 54.000 0.001 0.000 0.833 32 D CB 0.037 40.837 40.800 -0.000 0.000 0.954 32 D HN 0.358 nan 8.370 nan 0.000 0.455 33 K N -0.115 120.287 120.400 0.004 0.000 2.067 33 K HA 0.013 4.333 4.320 0.000 0.000 0.203 33 K C 1.880 178.484 176.600 0.006 0.000 1.048 33 K CA 0.686 56.976 56.287 0.006 0.000 0.954 33 K CB 0.308 32.813 32.500 0.008 0.000 0.737 33 K HN -0.068 nan 8.250 nan 0.000 0.444 34 E N -0.889 119.315 120.200 0.007 0.000 2.276 34 E HA 0.056 4.407 4.350 0.000 0.000 0.193 34 E C 1.034 177.637 176.600 0.006 0.000 0.983 34 E CA 0.796 57.201 56.400 0.007 0.000 0.861 34 E CB 0.802 30.507 29.700 0.009 0.000 0.817 34 E HN 0.434 nan 8.360 nan 0.000 0.485 35 G N 1.395 110.198 108.800 0.006 0.000 2.141 35 G HA2 -0.206 3.754 3.960 0.000 0.000 0.242 35 G HA3 -0.206 3.754 3.960 0.000 0.000 0.242 35 G C 0.117 175.020 174.900 0.006 0.000 0.982 35 G CA 0.098 45.201 45.100 0.005 0.000 0.662 35 G HN 0.128 nan 8.290 nan 0.000 0.527 36 I N 1.349 121.923 120.570 0.007 0.000 2.304 36 I HA 0.313 4.483 4.170 0.000 0.000 0.291 36 I C -1.956 174.165 176.117 0.007 0.000 1.018 36 I CA -3.263 58.041 61.300 0.007 0.000 1.260 36 I CB 0.614 38.620 38.000 0.009 0.000 1.390 36 I HN -0.168 nan 8.210 nan 0.000 0.475 37 P HA 0.093 nan 4.420 nan 0.000 0.266 37 P C -1.892 175.412 177.300 0.007 0.000 1.195 37 P CA -0.758 62.346 63.100 0.006 0.000 0.768 37 P CB 0.131 31.835 31.700 0.006 0.000 0.838 38 P HA -0.204 nan 4.420 nan 0.000 0.216 38 P C 1.124 178.430 177.300 0.009 0.000 1.150 38 P CA 1.381 64.486 63.100 0.008 0.000 0.837 38 P CB -0.007 31.697 31.700 0.007 0.000 0.786 39 D N -0.666 119.739 120.400 0.009 0.000 2.218 39 D HA -0.159 4.481 4.640 0.000 0.000 0.204 39 D C 1.512 177.817 176.300 0.009 0.000 0.976 39 D CA 1.118 55.123 54.000 0.009 0.000 0.853 39 D CB -0.282 40.523 40.800 0.008 0.000 0.939 39 D HN 0.226 nan 8.370 nan 0.000 0.481 40 Q N -0.611 119.194 119.800 0.009 0.000 2.320 40 Q HA 0.139 4.479 4.340 0.000 0.000 0.201 40 Q C -0.067 175.940 176.000 0.011 0.000 0.910 40 Q CA 0.007 55.816 55.803 0.009 0.000 0.946 40 Q CB 0.630 29.373 28.738 0.008 0.000 1.062 40 Q HN 0.357 nan 8.270 nan 0.000 0.503 41 Q N 1.108 120.915 119.800 0.011 0.000 2.290 41 Q HA 0.388 4.728 4.340 0.000 0.000 0.259 41 Q C -0.703 175.305 176.000 0.014 0.000 0.941 41 Q CA -0.315 55.496 55.803 0.013 0.000 0.912 41 Q CB 1.881 30.626 28.738 0.012 0.000 1.244 41 Q HN 0.037 nan 8.270 nan 0.000 0.441 42 R N 3.431 123.941 120.500 0.016 0.000 2.494 42 R HA 0.515 4.855 4.340 0.000 0.000 0.305 42 R C -1.422 174.890 176.300 0.020 0.000 0.959 42 R CA -0.480 55.629 56.100 0.015 0.000 0.864 42 R CB 0.887 31.195 30.300 0.014 0.000 1.159 42 R HN 0.586 nan 8.270 nan 0.000 0.446 43 L N 5.617 126.847 121.223 0.011 0.000 2.322 43 L HA 0.521 4.861 4.340 0.000 0.000 0.281 43 L C -0.531 176.349 176.870 0.016 0.000 1.014 43 L CA -0.989 53.862 54.840 0.018 0.000 0.815 43 L CB 1.836 43.894 42.059 -0.002 0.000 1.247 43 L HN 0.508 nan 8.230 nan 0.000 0.421 44 I N 3.444 124.056 120.570 0.070 0.000 2.436 44 I HA 0.369 4.539 4.170 0.000 0.000 0.289 44 I C -0.856 175.368 176.117 0.178 0.000 1.010 44 I CA -0.403 60.940 61.300 0.072 0.000 1.098 44 I CB 1.771 39.801 38.000 0.050 0.000 1.266 44 I HN 0.372 nan 8.210 nan 0.000 0.434 45 F N 5.652 125.571 119.950 -0.051 0.000 2.518 45 F HA 0.677 5.204 4.527 0.000 0.000 0.323 45 F C 0.670 176.465 175.800 -0.009 0.000 1.129 45 F CA -0.640 57.352 58.000 -0.013 0.000 0.920 45 F CB 1.690 40.647 39.000 -0.072 0.000 1.160 45 F HN 0.725 nan 8.300 nan 0.000 0.440 46 A N 4.100 126.520 122.820 -0.667 0.000 2.687 46 A HA 0.129 4.449 4.320 0.000 0.000 0.299 46 A C 1.736 179.149 177.584 -0.285 0.000 1.497 46 A CA 1.495 53.171 52.037 -0.600 0.000 0.751 46 A CB -2.166 16.295 19.000 -0.899 0.000 1.048 46 A HN 2.743 nan 8.150 nan 0.000 0.464 47 G N -1.737 106.948 108.800 -0.191 0.000 2.284 47 G HA2 -0.338 3.622 3.960 0.000 0.000 0.261 47 G HA3 -0.338 3.622 3.960 0.000 0.000 0.261 47 G C 0.209 175.059 174.900 -0.083 0.000 0.997 47 G CA 1.315 46.337 45.100 -0.131 0.000 0.621 47 G HN 1.357 nan 8.290 nan 0.000 0.534 48 K N 0.679 121.035 120.400 -0.073 0.000 2.143 48 K HA 0.524 4.844 4.320 0.000 0.000 0.272 48 K C 0.251 176.825 176.600 -0.043 0.000 1.001 48 K CA -0.549 55.716 56.287 -0.035 0.000 0.915 48 K CB 1.443 33.941 32.500 -0.003 0.000 1.047 48 K HN 0.319 nan 8.250 nan 0.000 0.458 49 Q N 3.403 123.184 119.800 -0.031 0.000 2.288 49 Q HA 0.185 4.525 4.340 0.000 0.000 0.258 49 Q C -1.025 174.923 176.000 -0.086 0.000 0.957 49 Q CA -0.391 55.389 55.803 -0.039 0.000 0.919 49 Q CB 0.562 29.296 28.738 -0.007 0.000 1.185 49 Q HN 0.487 nan 8.270 nan 0.000 0.408 50 L N 3.210 124.344 121.223 -0.149 0.000 2.334 50 L HA 0.420 4.760 4.340 0.000 0.000 0.277 50 L C 0.187 177.050 176.870 -0.012 0.000 1.075 50 L CA -0.458 54.217 54.840 -0.274 0.000 0.804 50 L CB 1.263 43.097 42.059 -0.375 0.000 1.174 50 L HN 0.696 nan 8.230 nan 0.000 0.438 51 E N 1.509 121.810 120.200 0.169 0.000 2.216 51 E HA 0.075 4.425 4.350 0.000 0.000 0.279 51 E C -0.312 176.372 176.600 0.141 0.000 0.997 51 E CA -0.725 55.771 56.400 0.159 0.000 0.817 51 E CB 1.486 31.299 29.700 0.188 0.000 1.096 51 E HN 0.556 nan 8.360 nan 0.000 0.393 52 D N 3.286 123.735 120.400 0.081 0.000 2.178 52 D HA -0.105 4.535 4.640 0.000 0.000 0.201 52 D C 1.489 177.825 176.300 0.059 0.000 0.980 52 D CA 1.225 55.261 54.000 0.060 0.000 0.842 52 D CB -0.069 40.754 40.800 0.038 0.000 0.948 52 D HN 0.686 nan 8.370 nan 0.000 0.472 53 G N 0.033 108.867 108.800 0.057 0.000 2.712 53 G HA2 -0.073 3.888 3.960 0.000 0.000 0.212 53 G HA3 -0.073 3.888 3.960 0.000 0.000 0.212 53 G C 0.851 175.771 174.900 0.033 0.000 1.142 53 G CA -0.154 44.968 45.100 0.036 0.000 0.789 53 G HN 0.144 nan 8.290 nan 0.000 0.535 54 R N 0.139 120.678 120.500 0.065 0.000 2.553 54 R HA 0.506 4.846 4.340 0.000 0.000 0.263 54 R C 0.201 176.537 176.300 0.060 0.000 1.066 54 R CA -0.151 55.964 56.100 0.024 0.000 1.135 54 R CB 0.628 30.907 30.300 -0.034 0.000 1.148 54 R HN 0.190 nan 8.270 nan 0.000 0.558 55 T N -2.336 112.214 114.554 -0.007 0.000 2.948 55 T HA 0.297 4.647 4.350 0.000 0.000 0.285 55 T C 1.553 176.297 174.700 0.072 0.000 1.019 55 T CA -0.951 61.162 62.100 0.022 0.000 1.013 55 T CB 0.820 69.675 68.868 -0.020 0.000 1.117 55 T HN 0.429 nan 8.240 nan 0.000 0.533 56 L N 0.944 122.196 121.223 0.048 0.000 2.042 56 L HA -0.140 4.200 4.340 0.000 0.000 0.210 56 L C 3.148 180.023 176.870 0.009 0.000 1.076 56 L CA 1.890 56.746 54.840 0.028 0.000 0.749 56 L CB -0.966 41.064 42.059 -0.048 0.000 0.893 56 L HN 0.916 nan 8.230 nan 0.000 0.432 57 S N -0.946 114.741 115.700 -0.021 0.000 2.382 57 S HA -0.195 4.275 4.470 0.000 0.000 0.228 57 S C 1.526 176.096 174.600 -0.049 0.000 1.027 57 S CA 1.232 59.414 58.200 -0.030 0.000 0.991 57 S CB -0.531 62.649 63.200 -0.033 0.000 0.823 57 S HN 0.377 nan 8.310 nan 0.000 0.469 58 D N 1.031 121.365 120.400 -0.112 0.000 2.190 58 D HA -0.117 4.523 4.640 0.000 0.000 0.200 58 D C 0.884 177.017 176.300 -0.278 0.000 0.992 58 D CA 1.296 55.147 54.000 -0.248 0.000 0.854 58 D CB -0.318 40.221 40.800 -0.435 0.000 0.936 58 D HN 0.609 nan 8.370 nan 0.000 0.462 59 Y N -0.495 119.808 120.300 0.006 0.000 2.485 59 Y HA 0.136 4.686 4.550 0.000 0.000 0.260 59 Y C 0.621 176.562 175.900 0.069 0.000 1.173 59 Y CA -0.498 57.636 58.100 0.056 0.000 1.252 59 Y CB -0.120 38.372 38.460 0.054 0.000 1.123 59 Y HN -0.186 nan 8.280 nan 0.000 0.524 60 N N 1.044 119.816 118.700 0.120 0.000 2.721 60 N HA -0.239 4.501 4.740 0.000 0.000 0.249 60 N C -0.859 174.666 175.510 0.025 0.000 1.072 60 N CA 0.331 53.431 53.050 0.085 0.000 0.710 60 N CB -1.411 37.154 38.487 0.129 0.000 0.993 60 N HN 0.406 nan 8.380 nan 0.000 0.547 61 I N 1.210 121.698 120.570 -0.136 0.000 2.421 61 I HA 0.026 4.196 4.170 0.000 0.000 0.291 61 I C 1.077 177.084 176.117 -0.184 0.000 1.089 61 I CA 0.051 61.120 61.300 -0.386 0.000 1.354 61 I CB 0.462 38.122 38.000 -0.567 0.000 1.413 61 I HN 0.216 nan 8.210 nan 0.000 0.513 62 Q N 6.114 125.843 119.800 -0.119 0.000 2.576 62 Q HA 0.433 4.773 4.340 0.000 0.000 0.249 62 Q C -0.550 175.403 176.000 -0.078 0.000 1.041 62 Q CA -1.279 54.486 55.803 -0.063 0.000 0.928 62 Q CB 1.100 29.834 28.738 -0.007 0.000 1.302 62 Q HN 0.457 nan 8.270 nan 0.000 0.504 63 K N 0.381 120.743 120.400 -0.063 0.000 2.436 63 K HA -0.004 4.316 4.320 0.000 0.000 0.275 63 K C -0.451 176.109 176.600 -0.066 0.000 0.999 63 K CA 0.201 56.432 56.287 -0.094 0.000 0.980 63 K CB 0.500 32.956 32.500 -0.074 0.000 0.919 63 K HN 0.730 nan 8.250 nan 0.000 0.484 64 E N -0.592 119.509 120.200 -0.164 0.000 3.801 64 E HA -0.178 4.172 4.350 0.000 0.000 0.319 64 E C -0.830 175.856 176.600 0.143 0.000 0.784 64 E CA 0.798 57.176 56.400 -0.036 0.000 1.183 64 E CB -1.184 28.621 29.700 0.174 0.000 1.601 64 E HN 0.727 nan 8.360 nan 0.000 0.441 65 S N 0.916 116.641 115.700 0.042 0.000 2.560 65 S HA 0.151 4.621 4.470 0.000 0.000 0.284 65 S C 0.215 174.938 174.600 0.205 0.000 1.327 65 S CA 0.316 58.605 58.200 0.148 0.000 1.055 65 S CB 1.035 64.185 63.200 -0.083 0.000 0.868 65 S HN 0.148 nan 8.310 nan 0.000 0.506 66 T N 4.369 119.118 114.554 0.325 0.000 2.758 66 T HA 0.454 4.804 4.350 0.000 0.000 0.285 66 T C -0.542 174.302 174.700 0.239 0.000 0.981 66 T CA -0.586 61.662 62.100 0.247 0.000 0.965 66 T CB 0.516 69.474 68.868 0.149 0.000 0.927 66 T HN 0.156 nan 8.240 nan 0.000 0.448 67 L N 3.444 124.737 121.223 0.116 0.000 2.343 67 L HA 0.407 4.747 4.340 0.000 0.000 0.275 67 L C 0.451 177.312 176.870 -0.015 0.000 1.056 67 L CA -0.492 54.430 54.840 0.136 0.000 0.804 67 L CB 0.782 42.879 42.059 0.062 0.000 1.203 67 L HN 0.618 nan 8.230 nan 0.000 0.440 68 H N 2.843 121.963 119.070 0.082 0.000 2.476 68 H HA 0.342 4.898 4.556 0.000 0.000 0.328 68 H C -0.814 174.533 175.328 0.031 0.000 1.073 68 H CA -0.925 55.152 56.048 0.048 0.000 1.229 68 H CB 2.284 32.065 29.762 0.032 0.000 1.432 68 H HN 0.310 nan 8.280 nan 0.000 0.477 69 L N 4.593 125.879 121.223 0.104 0.000 2.290 69 L HA 0.280 4.620 4.340 0.000 0.000 0.284 69 L C -0.895 176.016 176.870 0.068 0.000 1.078 69 L CA -0.261 54.619 54.840 0.067 0.000 0.815 69 L CB 0.755 42.836 42.059 0.037 0.000 1.162 69 L HN 0.293 nan 8.230 nan 0.000 0.435 70 V N 5.669 125.614 119.914 0.050 0.000 2.680 70 V HA 0.393 4.513 4.120 0.000 0.000 0.309 70 V C -0.317 175.792 176.094 0.025 0.000 1.052 70 V CA -0.892 61.431 62.300 0.037 0.000 0.908 70 V CB 1.781 33.622 31.823 0.030 0.000 1.001 70 V HN 0.726 nan 8.190 nan 0.000 0.431 71 L N 4.505 125.740 121.223 0.020 0.000 2.367 71 L HA 0.420 4.760 4.340 0.000 0.000 0.275 71 L C 0.360 177.237 176.870 0.012 0.000 1.129 71 L CA 0.444 55.293 54.840 0.015 0.000 0.839 71 L CB 0.419 42.486 42.059 0.013 0.000 1.133 71 L HN 0.712 nan 8.230 nan 0.000 0.453 72 R N 5.715 126.222 120.500 0.011 0.000 2.239 72 R HA 0.513 4.853 4.340 0.000 0.000 0.332 72 R C -1.670 174.635 176.300 0.008 0.000 0.988 72 R CA -0.778 55.328 56.100 0.010 0.000 0.859 72 R CB 0.337 30.643 30.300 0.010 0.000 1.148 72 R HN 0.632 nan 8.270 nan 0.000 0.482 73 L N 2.041 123.268 121.223 0.007 0.000 2.317 73 L HA 0.666 5.006 4.340 0.000 0.000 0.281 73 L C -0.013 176.861 176.870 0.006 0.000 1.024 73 L CA -0.718 54.126 54.840 0.006 0.000 0.810 73 L CB 1.349 43.412 42.059 0.006 0.000 1.240 73 L HN 0.449 nan 8.230 nan 0.000 0.427 74 R N 0.705 121.209 120.500 0.006 0.000 2.893 74 R HA 0.876 5.217 4.340 0.000 0.000 0.245 74 R C 0.276 176.579 176.300 0.005 0.000 1.192 74 R CA -0.433 55.670 56.100 0.005 0.000 1.077 74 R CB 1.349 31.653 30.300 0.006 0.000 1.253 74 R HN 1.039 nan 8.270 nan 0.000 0.505 75 G N -0.279 108.524 108.800 0.004 0.000 2.598 75 G HA2 0.111 4.071 3.960 0.000 0.000 0.244 75 G HA3 0.111 4.071 3.960 0.000 0.000 0.244 75 G C 0.234 175.136 174.900 0.003 0.000 1.302 75 G CA -0.215 44.887 45.100 0.004 0.000 0.903 75 G HN 1.243 nan 8.290 nan 0.000 0.575 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