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 1i54_1_B DATA FIRST_RESID 1 DATA SEQUENCE GDVAKGKKTF VQKCAQCHTV ENGGKHKVGP NLWGLFGRKT GQAEGYSYTD DATA SEQUENCE ANKSKGIVWN NDTLMEYLEN PKKYIPGTKM IFAGIKKKGE RQDLVAYLKS DATA SEQUENCE ATS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.918 174.900 0.029 0.000 0.946 1 G CA 0.000 45.118 45.100 0.030 0.000 0.502 2 D N 0.422 120.842 120.400 0.033 0.000 2.365 2 D HA 0.405 5.043 4.640 -0.003 0.000 0.237 2 D C 1.601 177.930 176.300 0.048 0.000 1.190 2 D CA -0.374 53.645 54.000 0.031 0.000 0.867 2 D CB 1.462 42.275 40.800 0.022 0.000 1.050 2 D HN 0.114 nan 8.370 nan 0.000 0.491 3 V N 4.130 124.080 119.914 0.059 0.000 2.332 3 V HA -0.285 3.833 4.120 -0.003 0.000 0.248 3 V C 2.337 178.486 176.094 0.092 0.000 1.055 3 V CA 2.171 64.539 62.300 0.114 0.000 1.038 3 V CB -0.795 31.091 31.823 0.105 0.000 0.651 3 V HN 0.740 nan 8.190 nan 0.000 0.450 4 A N -0.281 122.562 122.820 0.039 0.000 1.902 4 A HA -0.246 4.072 4.320 -0.003 0.000 0.217 4 A C 2.315 179.874 177.584 -0.041 0.000 1.181 4 A CA 2.057 54.091 52.037 -0.005 0.000 0.623 4 A CB -0.437 18.564 19.000 0.001 0.000 0.818 4 A HN 0.554 nan 8.150 nan 0.000 0.443 5 K N -0.892 119.499 120.400 -0.015 0.000 2.097 5 K HA -0.060 4.258 4.320 -0.003 0.000 0.205 5 K C 2.097 178.678 176.600 -0.031 0.000 1.050 5 K CA 0.934 57.209 56.287 -0.019 0.000 0.938 5 K CB -0.380 32.121 32.500 0.002 0.000 0.718 5 K HN 0.470 nan 8.250 nan 0.000 0.442 6 G N 1.894 110.689 108.800 -0.008 0.000 2.422 6 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.218 6 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.218 6 G C 1.405 176.191 174.900 -0.190 0.000 1.146 6 G CA 0.624 45.735 45.100 0.018 0.000 0.769 6 G HN 0.222 nan 8.290 nan 0.000 0.547 7 K N 0.621 120.725 120.400 -0.493 0.000 2.026 7 K HA -0.116 4.202 4.320 -0.003 0.000 0.208 7 K C 2.394 178.765 176.600 -0.381 0.000 1.048 7 K CA 1.592 57.283 56.287 -0.993 0.000 0.929 7 K CB -0.240 31.819 32.500 -0.736 0.000 0.713 7 K HN 0.275 nan 8.250 nan 0.000 0.439 8 K N -0.125 120.160 120.400 -0.192 0.000 2.097 8 K HA -0.108 4.210 4.320 -0.003 0.000 0.206 8 K C 1.853 178.423 176.600 -0.050 0.000 1.049 8 K CA 1.852 58.086 56.287 -0.089 0.000 0.933 8 K CB -0.036 32.431 32.500 -0.055 0.000 0.717 8 K HN 0.169 nan 8.250 nan 0.000 0.442 9 T N 0.660 115.193 114.554 -0.036 0.000 2.746 9 T HA -0.149 4.199 4.350 -0.003 0.000 0.267 9 T C 1.361 176.065 174.700 0.006 0.000 1.039 9 T CA 1.366 63.467 62.100 0.002 0.000 1.142 9 T CB -0.337 68.550 68.868 0.032 0.000 0.866 9 T HN 0.277 nan 8.240 nan 0.000 0.444 10 F N 1.802 121.686 119.950 -0.110 0.000 2.102 10 F HA -0.136 4.389 4.527 -0.004 0.000 0.298 10 F C 2.250 178.017 175.800 -0.055 0.000 1.105 10 F CA 0.963 58.925 58.000 -0.062 0.000 1.239 10 F CB -0.476 38.520 39.000 -0.007 0.000 0.991 10 F HN -0.104 nan 8.300 nan 0.000 0.474 11 V N 0.460 120.418 119.914 0.074 0.000 2.392 11 V HA -0.334 3.784 4.120 -0.003 0.000 0.249 11 V C 2.329 178.376 176.094 -0.079 0.000 1.059 11 V CA 2.329 64.638 62.300 0.016 0.000 1.051 11 V CB -0.862 30.984 31.823 0.039 0.000 0.658 11 V HN 0.514 nan 8.190 nan 0.000 0.455 12 Q N -0.226 119.531 119.800 -0.073 0.000 2.163 12 Q HA -0.113 4.226 4.340 -0.003 0.000 0.198 12 Q C 1.991 177.943 176.000 -0.079 0.000 0.954 12 Q CA 1.237 57.005 55.803 -0.058 0.000 0.851 12 Q CB 0.173 28.895 28.738 -0.025 0.000 0.928 12 Q HN 0.596 nan 8.270 nan 0.000 0.459 13 K N -1.661 118.661 120.400 -0.131 0.000 2.380 13 K HA 0.174 4.492 4.320 -0.003 0.000 0.198 13 K C 1.387 177.755 176.600 -0.387 0.000 1.070 13 K CA 0.191 56.391 56.287 -0.145 0.000 1.040 13 K CB 0.974 33.471 32.500 -0.004 0.000 0.903 13 K HN 0.200 nan 8.250 nan 0.000 0.549 14 C N -0.286 118.680 119.300 -0.556 0.000 2.937 14 C HA 0.306 4.764 4.460 -0.003 0.000 0.426 14 C C 2.551 177.142 174.990 -0.664 0.000 1.321 14 C CA -0.091 58.489 59.018 -0.730 0.000 2.082 14 C CB 0.099 27.167 27.740 -1.120 0.000 2.834 14 C HN 0.432 nan 8.230 nan 0.000 0.593 15 A N 2.329 124.720 122.820 -0.714 0.000 1.986 15 A HA -0.258 4.060 4.320 -0.003 0.000 0.220 15 A C 2.304 179.810 177.584 -0.130 0.000 1.171 15 A CA 2.151 54.003 52.037 -0.309 0.000 0.640 15 A CB -0.618 18.314 19.000 -0.114 0.000 0.811 15 A HN 0.801 nan 8.150 nan 0.000 0.451 16 Q N -1.086 118.626 119.800 -0.146 0.000 2.291 16 Q HA -0.138 4.200 4.340 -0.003 0.000 0.206 16 Q C 1.551 177.491 176.000 -0.099 0.000 0.976 16 Q CA 1.928 57.678 55.803 -0.090 0.000 0.875 16 Q CB -0.642 28.051 28.738 -0.076 0.000 0.927 16 Q HN 0.614 nan 8.270 nan 0.000 0.450 17 C N -0.110 119.096 119.300 -0.157 0.000 3.559 17 C HA 0.405 4.863 4.460 -0.003 0.000 0.314 17 C C 0.312 175.059 174.990 -0.406 0.000 1.419 17 C CA -0.490 58.374 59.018 -0.257 0.000 1.775 17 C CB -0.211 27.334 27.740 -0.324 0.000 2.430 17 C HN 0.452 nan 8.230 nan 0.000 0.686 18 H N 0.259 119.297 119.070 -0.054 0.000 2.961 18 H HA 0.480 5.034 4.556 -0.004 0.000 0.371 18 H C -0.551 174.900 175.328 0.206 0.000 1.190 18 H CA 0.238 56.323 56.048 0.062 0.000 1.138 18 H CB 2.093 31.918 29.762 0.105 0.000 1.816 18 H HN 0.220 nan 8.280 nan 0.000 0.551 19 T N -1.565 113.218 114.554 0.381 0.000 2.908 19 T HA 0.438 4.786 4.350 -0.003 0.000 0.290 19 T C 0.907 175.771 174.700 0.274 0.000 1.034 19 T CA -0.575 61.711 62.100 0.309 0.000 1.010 19 T CB 1.495 70.460 68.868 0.162 0.000 1.068 19 T HN 0.362 nan 8.240 nan 0.000 0.481 20 V N -1.471 118.531 119.914 0.147 0.000 3.572 20 V HA 0.291 4.409 4.120 -0.003 0.000 0.260 20 V C 0.810 176.984 176.094 0.132 0.000 1.324 20 V CA 0.124 62.444 62.300 0.033 0.000 1.068 20 V CB -0.939 30.704 31.823 -0.300 0.000 0.837 20 V HN 1.041 nan 8.190 nan 0.000 0.450 21 E N 2.164 122.410 120.200 0.077 0.000 2.418 21 E HA -0.011 4.338 4.350 -0.003 0.000 0.261 21 E C 0.007 176.539 176.600 -0.113 0.000 1.070 21 E CA -0.333 56.071 56.400 0.008 0.000 0.931 21 E CB 0.154 29.828 29.700 -0.043 0.000 0.954 21 E HN 0.362 nan 8.360 nan 0.000 0.439 22 N N 1.482 119.853 118.700 -0.549 0.000 2.438 22 N HA 0.074 4.812 4.740 -0.003 0.000 0.267 22 N C 0.626 175.806 175.510 -0.551 0.000 1.222 22 N CA 1.287 53.640 53.050 -1.160 0.000 0.930 22 N CB 0.484 37.856 38.487 -1.858 0.000 1.083 22 N HN 0.836 nan 8.380 nan 0.000 0.476 23 G N 1.801 110.378 108.800 -0.372 0.000 2.176 23 G HA2 -0.187 3.771 3.960 -0.003 0.000 0.253 23 G HA3 -0.187 3.771 3.960 -0.003 0.000 0.253 23 G C 0.524 175.338 174.900 -0.143 0.000 0.979 23 G CA 0.081 45.053 45.100 -0.213 0.000 0.641 23 G HN 0.908 nan 8.290 nan 0.000 0.530 24 G N 0.296 109.029 108.800 -0.112 0.000 2.554 24 G HA2 0.505 4.463 3.960 -0.003 0.000 0.238 24 G HA3 0.505 4.463 3.960 -0.003 0.000 0.238 24 G C 0.471 175.312 174.900 -0.099 0.000 1.259 24 G CA 0.417 45.481 45.100 -0.060 0.000 0.843 24 G HN 1.029 nan 8.290 nan 0.000 0.582 25 K N 0.449 120.804 120.400 -0.074 0.000 2.126 25 K HA 0.266 4.585 4.320 -0.003 0.000 0.257 25 K C -0.565 175.995 176.600 -0.066 0.000 1.007 25 K CA -0.766 55.452 56.287 -0.114 0.000 0.928 25 K CB 0.734 33.211 32.500 -0.038 0.000 1.013 25 K HN 0.459 nan 8.250 nan 0.000 0.473 26 H N 1.407 120.519 119.070 0.070 0.000 2.582 26 H HA 0.236 4.791 4.556 -0.002 0.000 0.345 26 H C -0.203 175.162 175.328 0.060 0.000 1.104 26 H CA -0.187 55.909 56.048 0.080 0.000 1.390 26 H CB 1.307 31.181 29.762 0.186 0.000 1.461 26 H HN 0.589 nan 8.280 nan 0.000 0.551 27 K N 0.900 121.391 120.400 0.151 0.000 1.908 27 K HA 0.246 4.564 4.320 -0.003 0.000 0.286 27 K C 1.574 178.209 176.600 0.058 0.000 0.951 27 K CA -0.677 55.649 56.287 0.066 0.000 0.966 27 K CB 0.253 32.755 32.500 0.002 0.000 3.230 27 K HN 0.074 nan 8.250 nan 0.000 1.118 28 V N 1.224 121.123 119.914 -0.025 0.000 2.407 28 V HA -0.116 4.002 4.120 -0.003 0.000 0.248 28 V C 1.099 177.180 176.094 -0.022 0.000 1.055 28 V CA 1.945 64.235 62.300 -0.016 0.000 1.049 28 V CB -0.471 31.317 31.823 -0.059 0.000 0.662 28 V HN 0.689 nan 8.190 nan 0.000 0.455 29 G N -0.306 108.323 108.800 -0.286 0.000 2.537 29 G HA2 0.587 4.545 3.960 -0.003 0.000 0.323 29 G HA3 0.587 4.545 3.960 -0.003 0.000 0.323 29 G C -2.912 171.631 174.900 -0.595 0.000 1.207 29 G CA -1.331 43.434 45.100 -0.558 0.000 0.976 29 G HN 0.137 nan 8.290 nan 0.000 0.487 30 P HA 0.045 nan 4.420 nan 0.000 0.274 30 P C -0.327 177.066 177.300 0.155 0.000 1.231 30 P CA -0.549 62.183 63.100 -0.614 0.000 0.790 30 P CB 1.063 32.228 31.700 -0.891 0.000 0.951 31 N N 2.155 121.105 118.700 0.417 0.000 2.492 31 N HA 0.004 4.742 4.740 -0.003 0.000 0.260 31 N C 0.496 176.154 175.510 0.247 0.000 1.215 31 N CA -0.049 53.168 53.050 0.279 0.000 0.923 31 N CB 0.356 38.925 38.487 0.137 0.000 1.092 31 N HN 0.351 nan 8.380 nan 0.000 0.448 32 L N 2.287 123.628 121.223 0.197 0.000 2.628 32 L HA 0.195 4.533 4.340 -0.003 0.000 0.229 32 L C 0.917 177.862 176.870 0.124 0.000 1.137 32 L CA -0.587 54.316 54.840 0.106 0.000 0.909 32 L CB -0.116 41.937 42.059 -0.010 0.000 1.137 32 L HN 0.535 nan 8.230 nan 0.000 0.470 33 W N 1.923 123.236 121.300 0.021 0.000 2.295 33 W HA 0.125 4.786 4.660 0.001 0.000 0.335 33 W C 0.959 177.506 176.519 0.047 0.000 1.351 33 W CA 1.331 58.683 57.345 0.011 0.000 1.273 33 W CB 0.659 30.120 29.460 0.002 0.000 1.214 33 W HN 0.338 nan 8.180 nan 0.000 0.563 34 G N 4.299 112.653 108.800 -0.743 0.000 2.143 34 G HA2 -0.382 3.576 3.960 -0.003 0.000 0.248 34 G HA3 -0.382 3.576 3.960 -0.003 0.000 0.248 34 G C 0.442 175.262 174.900 -0.133 0.000 0.991 34 G CA 0.244 45.068 45.100 -0.460 0.000 0.689 34 G HN 0.648 nan 8.290 nan 0.000 0.522 35 L N -0.265 120.911 121.223 -0.078 0.000 2.012 35 L HA 0.303 4.641 4.340 -0.003 0.000 0.210 35 L C 1.614 178.500 176.870 0.026 0.000 1.073 35 L CA 1.563 56.391 54.840 -0.021 0.000 0.748 35 L CB -0.371 41.609 42.059 -0.132 0.000 0.891 35 L HN 0.286 nan 8.230 nan 0.000 0.431 36 F N -0.019 119.873 119.950 -0.097 0.000 2.529 36 F HA 0.371 4.897 4.527 -0.003 0.000 0.365 36 F C 1.643 177.428 175.800 -0.025 0.000 1.102 36 F CA 0.630 58.608 58.000 -0.037 0.000 1.271 36 F CB 0.434 39.380 39.000 -0.089 0.000 1.120 36 F HN 0.249 nan 8.300 nan 0.000 0.579 37 G N 2.144 111.034 108.800 0.149 0.000 2.179 37 G HA2 -0.314 3.644 3.960 -0.003 0.000 0.260 37 G HA3 -0.314 3.644 3.960 -0.003 0.000 0.260 37 G C 0.221 175.142 174.900 0.036 0.000 0.977 37 G CA -0.008 45.139 45.100 0.078 0.000 0.641 37 G HN 0.669 nan 8.290 nan 0.000 0.533 38 R N 0.572 121.101 120.500 0.048 0.000 2.668 38 R HA 0.597 4.935 4.340 -0.003 0.000 0.279 38 R C 0.478 176.762 176.300 -0.028 0.000 0.976 38 R CA -0.822 55.293 56.100 0.025 0.000 0.978 38 R CB 0.729 31.063 30.300 0.058 0.000 1.133 38 R HN 0.207 nan 8.270 nan 0.000 0.484 39 K N 0.716 121.061 120.400 -0.091 0.000 2.180 39 K HA 0.075 4.393 4.320 -0.003 0.000 0.251 39 K C -0.080 176.365 176.600 -0.259 0.000 1.014 39 K CA -0.038 56.120 56.287 -0.216 0.000 0.913 39 K CB 0.486 32.882 32.500 -0.174 0.000 1.008 39 K HN 0.676 nan 8.250 nan 0.000 0.490 40 T N -1.581 112.693 114.554 -0.466 0.000 2.940 40 T HA 0.227 4.576 4.350 -0.003 0.000 0.309 40 T C 0.947 175.465 174.700 -0.303 0.000 1.056 40 T CA -0.058 61.813 62.100 -0.382 0.000 1.137 40 T CB 0.546 69.107 68.868 -0.511 0.000 0.976 40 T HN 0.824 nan 8.240 nan 0.000 0.547 41 G N 2.531 111.088 108.800 -0.405 0.000 2.272 41 G HA2 -0.197 3.762 3.960 -0.003 0.000 0.280 41 G HA3 -0.197 3.762 3.960 -0.003 0.000 0.280 41 G C 0.461 174.955 174.900 -0.677 0.000 1.067 41 G CA 0.170 44.550 45.100 -1.200 0.000 0.902 41 G HN 0.745 nan 8.290 nan 0.000 0.500 42 Q N -1.183 118.488 119.800 -0.214 0.000 2.217 42 Q HA 0.414 4.752 4.340 -0.003 0.000 0.217 42 Q C 1.388 177.506 176.000 0.197 0.000 0.844 42 Q CA 0.601 56.413 55.803 0.015 0.000 0.957 42 Q CB 1.009 29.753 28.738 0.011 0.000 1.127 42 Q HN 1.038 nan 8.270 nan 0.000 0.503 43 A N 2.037 125.082 122.820 0.374 0.000 2.484 43 A HA 0.044 4.362 4.320 -0.003 0.000 0.268 43 A C 0.471 178.292 177.584 0.395 0.000 1.114 43 A CA -0.020 52.257 52.037 0.401 0.000 0.780 43 A CB 0.087 19.342 19.000 0.425 0.000 1.061 43 A HN 0.018 nan 8.150 nan 0.000 0.505 44 E N 1.938 122.327 120.200 0.315 0.000 2.414 44 E HA 0.267 4.615 4.350 -0.003 0.000 0.263 44 E C 1.289 178.095 176.600 0.344 0.000 1.000 44 E CA 1.437 57.999 56.400 0.270 0.000 0.914 44 E CB 0.524 30.345 29.700 0.201 0.000 0.948 44 E HN 1.434 nan 8.360 nan 0.000 0.444 45 G N 3.772 112.719 108.800 0.244 0.000 2.199 45 G HA2 -0.330 3.628 3.960 -0.003 0.000 0.254 45 G HA3 -0.330 3.628 3.960 -0.003 0.000 0.254 45 G C -0.195 174.760 174.900 0.092 0.000 0.982 45 G CA 0.515 45.755 45.100 0.232 0.000 0.632 45 G HN 0.572 nan 8.290 nan 0.000 0.529 46 Y N 1.975 122.137 120.300 -0.230 0.000 2.360 46 Y HA 0.632 5.180 4.550 -0.003 0.000 0.337 46 Y C 0.226 175.947 175.900 -0.297 0.000 1.039 46 Y CA -0.530 57.248 58.100 -0.537 0.000 1.109 46 Y CB 1.843 39.690 38.460 -1.021 0.000 1.201 46 Y HN 0.067 nan 8.280 nan 0.000 0.458 47 S N 6.345 121.447 115.700 -0.997 0.000 2.473 47 S HA 0.276 4.744 4.470 -0.003 0.000 0.312 47 S C -1.055 173.200 174.600 -0.575 0.000 1.087 47 S CA -0.359 57.505 58.200 -0.560 0.000 1.077 47 S CB -0.616 62.339 63.200 -0.409 0.000 1.065 47 S HN 0.532 nan 8.310 nan 0.000 0.510 48 Y N 1.636 121.884 120.300 -0.086 0.000 2.326 48 Y HA 0.329 4.878 4.550 -0.003 0.000 0.324 48 Y C 1.714 177.641 175.900 0.045 0.000 1.291 48 Y CA -0.715 57.452 58.100 0.111 0.000 1.348 48 Y CB 0.486 39.057 38.460 0.184 0.000 1.294 48 Y HN 0.481 nan 8.280 nan 0.000 0.525 49 T N -2.493 112.228 114.554 0.277 0.000 2.828 49 T HA 0.060 4.408 4.350 -0.003 0.000 0.290 49 T C 0.530 175.308 174.700 0.129 0.000 1.019 49 T CA -0.690 61.503 62.100 0.155 0.000 1.031 49 T CB 0.720 69.674 68.868 0.144 0.000 1.001 49 T HN 0.533 nan 8.240 nan 0.000 0.531 50 D N 0.931 121.375 120.400 0.073 0.000 2.178 50 D HA -0.049 4.590 4.640 -0.003 0.000 0.201 50 D C 2.303 178.617 176.300 0.024 0.000 0.980 50 D CA 1.522 55.546 54.000 0.039 0.000 0.842 50 D CB -0.695 40.118 40.800 0.022 0.000 0.948 50 D HN 0.742 nan 8.370 nan 0.000 0.472 51 A N 0.855 123.699 122.820 0.041 0.000 1.858 51 A HA -0.248 4.070 4.320 -0.003 0.000 0.216 51 A C 2.058 179.650 177.584 0.012 0.000 1.190 51 A CA 1.888 53.940 52.037 0.025 0.000 0.617 51 A CB -1.019 18.012 19.000 0.053 0.000 0.827 51 A HN 0.293 nan 8.150 nan 0.000 0.443 52 N N -0.859 117.884 118.700 0.071 0.000 2.120 52 N HA -0.163 4.575 4.740 -0.003 0.000 0.188 52 N C 1.771 177.223 175.510 -0.096 0.000 1.024 52 N CA 1.463 54.545 53.050 0.053 0.000 0.852 52 N CB -0.109 38.518 38.487 0.232 0.000 1.003 52 N HN 0.494 nan 8.380 nan 0.000 0.424 53 K N -0.363 119.981 120.400 -0.092 0.000 2.103 53 K HA 0.054 4.372 4.320 -0.003 0.000 0.204 53 K C 1.736 178.254 176.600 -0.137 0.000 1.052 53 K CA 0.928 57.121 56.287 -0.157 0.000 0.945 53 K CB 0.131 32.579 32.500 -0.088 0.000 0.722 53 K HN 0.065 nan 8.250 nan 0.000 0.443 54 S N 1.025 116.664 115.700 -0.100 0.000 2.527 54 S HA -0.042 4.426 4.470 -0.003 0.000 0.222 54 S C 1.532 176.045 174.600 -0.145 0.000 0.985 54 S CA 0.623 58.761 58.200 -0.104 0.000 0.921 54 S CB 0.058 63.216 63.200 -0.070 0.000 0.772 54 S HN 0.159 nan 8.310 nan 0.000 0.529 55 K N 2.056 122.344 120.400 -0.185 0.000 2.089 55 K HA -0.126 4.192 4.320 -0.003 0.000 0.210 55 K C 1.405 177.842 176.600 -0.272 0.000 1.048 55 K CA 1.687 57.817 56.287 -0.261 0.000 0.926 55 K CB -0.962 31.326 32.500 -0.353 0.000 0.714 55 K HN 0.369 nan 8.250 nan 0.000 0.448 56 G N -0.367 108.271 108.800 -0.271 0.000 2.168 56 G HA2 -0.290 3.668 3.960 -0.003 0.000 0.263 56 G HA3 -0.290 3.668 3.960 -0.003 0.000 0.263 56 G C 0.224 174.964 174.900 -0.267 0.000 0.977 56 G CA 0.616 45.574 45.100 -0.238 0.000 0.659 56 G HN 0.551 nan 8.290 nan 0.000 0.533 57 I N -2.013 118.333 120.570 -0.374 0.000 2.918 57 I HA 0.798 4.966 4.170 -0.003 0.000 0.316 57 I C 0.523 176.374 176.117 -0.443 0.000 1.001 57 I CA -1.661 59.426 61.300 -0.355 0.000 1.142 57 I CB 1.327 39.129 38.000 -0.330 0.000 1.356 57 I HN -0.060 nan 8.210 nan 0.000 0.524 58 V N 2.542 122.271 119.914 -0.309 0.000 2.407 58 V HA 0.211 4.329 4.120 -0.003 0.000 0.278 58 V C -0.635 175.326 176.094 -0.220 0.000 1.037 58 V CA -0.334 61.816 62.300 -0.251 0.000 0.900 58 V CB 0.669 32.426 31.823 -0.110 0.000 0.983 58 V HN 0.686 nan 8.190 nan 0.000 0.459 59 W N 4.725 125.936 121.300 -0.148 0.000 2.303 59 W HA 0.391 5.050 4.660 -0.002 0.000 0.318 59 W C 0.527 176.860 176.519 -0.310 0.000 1.362 59 W CA 0.185 57.378 57.345 -0.253 0.000 1.234 59 W CB 0.475 29.729 29.460 -0.344 0.000 1.248 59 W HN 0.654 nan 8.180 nan 0.000 0.546 60 N N 0.821 119.522 118.700 0.002 0.000 3.308 60 N HA 0.096 4.835 4.740 -0.003 0.000 0.276 60 N C 0.415 175.938 175.510 0.023 0.000 1.533 60 N CA -0.983 52.057 53.050 -0.017 0.000 0.878 60 N CB 0.576 39.130 38.487 0.111 0.000 1.566 60 N HN 0.208 nan 8.380 nan 0.000 0.546 61 N N 0.861 119.688 118.700 0.211 0.000 2.037 61 N HA -0.209 4.529 4.740 -0.003 0.000 0.196 61 N C 0.836 176.403 175.510 0.095 0.000 1.034 61 N CA 1.751 54.914 53.050 0.188 0.000 0.861 61 N CB -0.352 38.239 38.487 0.172 0.000 1.039 61 N HN 0.567 nan 8.380 nan 0.000 0.427 62 D N -1.014 119.434 120.400 0.079 0.000 2.084 62 D HA -0.108 4.530 4.640 -0.003 0.000 0.194 62 D C 1.861 178.186 176.300 0.041 0.000 0.990 62 D CA 2.182 56.214 54.000 0.054 0.000 0.826 62 D CB -0.195 40.635 40.800 0.049 0.000 0.971 62 D HN 0.438 nan 8.370 nan 0.000 0.453 63 T N -1.368 113.230 114.554 0.074 0.000 2.821 63 T HA -0.101 4.247 4.350 -0.003 0.000 0.267 63 T C 2.234 177.027 174.700 0.154 0.000 1.046 63 T CA 0.728 62.886 62.100 0.097 0.000 1.139 63 T CB -0.620 68.346 68.868 0.164 0.000 0.871 63 T HN 0.156 nan 8.240 nan 0.000 0.454 64 L N -0.353 120.963 121.223 0.155 0.000 2.093 64 L HA 0.015 4.354 4.340 -0.003 0.000 0.208 64 L C 3.049 179.930 176.870 0.018 0.000 1.085 64 L CA 0.926 55.779 54.840 0.022 0.000 0.755 64 L CB -0.534 41.420 42.059 -0.176 0.000 0.904 64 L HN 0.211 nan 8.230 nan 0.000 0.435 65 M N -0.542 119.066 119.600 0.013 0.000 2.117 65 M HA -0.245 4.233 4.480 -0.003 0.000 0.262 65 M C 2.180 178.462 176.300 -0.030 0.000 1.065 65 M CA 1.694 56.997 55.300 0.005 0.000 1.114 65 M CB -0.871 31.741 32.600 0.019 0.000 1.361 65 M HN 0.314 nan 8.290 nan 0.000 0.408 66 E N -0.754 119.395 120.200 -0.085 0.000 2.072 66 E HA -0.220 4.128 4.350 -0.003 0.000 0.190 66 E C 2.081 178.563 176.600 -0.197 0.000 0.982 66 E CA 0.916 57.223 56.400 -0.156 0.000 0.803 66 E CB -0.234 29.323 29.700 -0.239 0.000 0.755 66 E HN 0.499 nan 8.360 nan 0.000 0.453 67 Y N 1.174 121.212 120.300 -0.436 0.000 2.097 67 Y HA -0.221 4.327 4.550 -0.003 0.000 0.282 67 Y C 1.977 177.860 175.900 -0.028 0.000 1.152 67 Y CA 1.742 59.704 58.100 -0.230 0.000 1.136 67 Y CB -0.114 38.345 38.460 -0.002 0.000 0.975 67 Y HN 0.024 nan 8.280 nan 0.000 0.498 68 L N 0.486 121.620 121.223 -0.149 0.000 2.353 68 L HA -0.173 4.165 4.340 -0.003 0.000 0.220 68 L C 2.393 179.215 176.870 -0.079 0.000 1.133 68 L CA 1.311 56.049 54.840 -0.171 0.000 0.798 68 L CB -0.489 41.539 42.059 -0.050 0.000 0.922 68 L HN 0.413 nan 8.230 nan 0.000 0.445 69 E N 0.336 120.496 120.200 -0.067 0.000 2.152 69 E HA -0.147 4.201 4.350 -0.003 0.000 0.192 69 E C 0.447 177.014 176.600 -0.055 0.000 0.983 69 E CA 0.547 56.922 56.400 -0.041 0.000 0.818 69 E CB 0.434 30.119 29.700 -0.026 0.000 0.758 69 E HN 0.241 nan 8.360 nan 0.000 0.467 70 N N -0.871 117.792 118.700 -0.062 0.000 2.969 70 N HA 0.112 4.850 4.740 -0.003 0.000 0.230 70 N C -2.560 172.939 175.510 -0.019 0.000 1.397 70 N CA -1.141 51.886 53.050 -0.039 0.000 0.762 70 N CB 1.271 39.762 38.487 0.007 0.000 1.495 70 N HN -0.194 nan 8.380 nan 0.000 0.583 71 P HA -0.204 nan 4.420 nan 0.000 0.214 71 P C 1.207 178.615 177.300 0.180 0.000 1.163 71 P CA 1.988 64.995 63.100 -0.155 0.000 0.889 71 P CB 0.298 31.884 31.700 -0.191 0.000 0.790 72 K N 0.184 120.660 120.400 0.126 0.000 2.148 72 K HA -0.152 4.166 4.320 -0.003 0.000 0.204 72 K C 2.125 178.815 176.600 0.149 0.000 1.050 72 K CA 1.399 57.772 56.287 0.144 0.000 0.942 72 K CB -0.498 32.056 32.500 0.090 0.000 0.724 72 K HN 0.019 nan 8.250 nan 0.000 0.446 73 K N 0.034 120.521 120.400 0.146 0.000 2.057 73 K HA -0.189 4.129 4.320 -0.003 0.000 0.206 73 K C 2.002 178.736 176.600 0.222 0.000 1.050 73 K CA 1.108 57.483 56.287 0.147 0.000 0.935 73 K CB -0.215 32.358 32.500 0.123 0.000 0.715 73 K HN 0.213 nan 8.250 nan 0.000 0.439 74 Y N 0.771 121.165 120.300 0.158 0.000 2.263 74 Y HA 0.087 4.635 4.550 -0.003 0.000 0.292 74 Y C 0.526 176.538 175.900 0.188 0.000 1.130 74 Y CA 0.968 59.190 58.100 0.203 0.000 1.179 74 Y CB 0.478 39.157 38.460 0.364 0.000 0.998 74 Y HN -0.065 nan 8.280 nan 0.000 0.532 75 I N 2.147 122.892 120.570 0.291 0.000 2.750 75 I HA 0.260 4.429 4.170 -0.003 0.000 0.279 75 I C -2.608 173.595 176.117 0.143 0.000 1.206 75 I CA -2.019 59.373 61.300 0.155 0.000 1.101 75 I CB 0.995 39.149 38.000 0.256 0.000 1.431 75 I HN -0.110 nan 8.210 nan 0.000 0.551 76 P HA 0.087 nan 4.420 nan 0.000 0.264 76 P C 1.025 178.366 177.300 0.068 0.000 1.193 76 P CA 0.881 64.024 63.100 0.071 0.000 0.763 76 P CB 0.726 32.450 31.700 0.039 0.000 0.810 77 G N 1.367 110.214 108.800 0.077 0.000 2.194 77 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.236 77 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.236 77 G C 0.528 175.490 174.900 0.103 0.000 0.987 77 G CA 0.152 45.297 45.100 0.074 0.000 0.635 77 G HN 0.762 nan 8.290 nan 0.000 0.520 78 T N 0.706 115.344 114.554 0.140 0.000 2.932 78 T HA 0.411 4.759 4.350 -0.003 0.000 0.312 78 T C 1.701 176.500 174.700 0.165 0.000 1.071 78 T CA 1.066 63.278 62.100 0.187 0.000 1.128 78 T CB 0.458 69.489 68.868 0.271 0.000 0.984 78 T HN 0.613 nan 8.240 nan 0.000 0.549 79 K N 3.805 124.311 120.400 0.176 0.000 2.417 79 K HA 0.204 4.522 4.320 -0.003 0.000 0.196 79 K C 0.826 177.518 176.600 0.153 0.000 1.023 79 K CA -0.154 56.218 56.287 0.142 0.000 1.122 79 K CB 0.013 32.585 32.500 0.120 0.000 0.850 79 K HN 0.551 nan 8.250 nan 0.000 0.521 80 M N 2.770 122.489 119.600 0.200 0.000 2.264 80 M HA 0.165 4.644 4.480 -0.003 0.000 0.340 80 M C -1.045 175.365 176.300 0.183 0.000 1.420 80 M CA -0.468 54.954 55.300 0.203 0.000 1.254 80 M CB 0.396 33.167 32.600 0.284 0.000 1.575 80 M HN -0.005 nan 8.290 nan 0.000 0.452 81 I N 7.286 127.948 120.570 0.153 0.000 2.276 81 I HA 0.292 4.460 4.170 -0.003 0.000 0.290 81 I C -1.046 175.195 176.117 0.205 0.000 1.109 81 I CA -0.025 61.356 61.300 0.136 0.000 1.229 81 I CB -0.971 37.084 38.000 0.091 0.000 1.452 81 I HN 0.673 nan 8.210 nan 0.000 0.497 82 F N 3.838 123.788 119.950 -0.000 0.000 2.623 82 F HA 0.557 5.083 4.527 -0.002 0.000 0.323 82 F C 0.774 176.549 175.800 -0.042 0.000 1.158 82 F CA -0.643 57.343 58.000 -0.024 0.000 1.030 82 F CB 1.833 40.814 39.000 -0.033 0.000 1.280 82 F HN 0.363 nan 8.300 nan 0.000 0.474 83 A N 3.829 126.247 122.820 -0.670 0.000 1.972 83 A HA 0.438 4.756 4.320 -0.003 0.000 0.219 83 A C 1.229 178.536 177.584 -0.461 0.000 1.169 83 A CA 1.426 53.174 52.037 -0.480 0.000 0.635 83 A CB -1.187 17.563 19.000 -0.417 0.000 0.810 83 A HN 2.078 nan 8.150 nan 0.000 0.446 84 G N -2.023 106.291 108.800 -0.810 0.000 2.515 84 G HA2 0.036 3.994 3.960 -0.003 0.000 0.686 84 G HA3 0.036 3.994 3.960 -0.003 0.000 0.686 84 G C -0.561 174.261 174.900 -0.129 0.000 1.274 84 G CA -0.449 44.521 45.100 -0.218 0.000 0.874 84 G HN 0.554 nan 8.290 nan 0.000 0.631 85 I N 1.925 122.540 120.570 0.075 0.000 2.291 85 I HA 0.148 4.316 4.170 -0.003 0.000 0.292 85 I C 1.239 177.358 176.117 0.003 0.000 1.064 85 I CA -0.762 60.574 61.300 0.060 0.000 1.269 85 I CB 1.267 39.327 38.000 0.099 0.000 1.418 85 I HN 0.429 nan 8.210 nan 0.000 0.485 86 K N 3.917 124.303 120.400 -0.024 0.000 2.155 86 K HA 0.037 4.355 4.320 -0.003 0.000 0.203 86 K C 0.540 177.135 176.600 -0.008 0.000 1.052 86 K CA 0.777 57.049 56.287 -0.025 0.000 0.948 86 K CB -0.038 32.438 32.500 -0.039 0.000 0.728 86 K HN 0.381 nan 8.250 nan 0.000 0.448 87 K N 2.082 122.482 120.400 0.000 0.000 2.349 87 K HA 0.040 4.358 4.320 -0.003 0.000 0.288 87 K C 1.065 177.673 176.600 0.013 0.000 1.058 87 K CA 0.116 56.407 56.287 0.006 0.000 0.953 87 K CB 1.327 33.832 32.500 0.009 0.000 0.997 87 K HN -0.008 nan 8.250 nan 0.000 0.477 88 K N 2.481 122.888 120.400 0.011 0.000 2.020 88 K HA -0.174 4.144 4.320 -0.003 0.000 0.212 88 K C 1.775 178.387 176.600 0.021 0.000 1.050 88 K CA 2.044 58.340 56.287 0.015 0.000 0.929 88 K CB -0.261 32.246 32.500 0.013 0.000 0.714 88 K HN 0.761 nan 8.250 nan 0.000 0.443 89 G N 0.670 109.482 108.800 0.019 0.000 2.418 89 G HA2 -0.308 3.650 3.960 -0.003 0.000 0.217 89 G HA3 -0.308 3.650 3.960 -0.003 0.000 0.217 89 G C 1.376 176.292 174.900 0.028 0.000 1.158 89 G CA 0.999 46.112 45.100 0.022 0.000 0.771 89 G HN 0.546 nan 8.290 nan 0.000 0.545 90 E N 0.066 120.282 120.200 0.027 0.000 2.106 90 E HA -0.091 4.257 4.350 -0.003 0.000 0.192 90 E C 2.646 179.274 176.600 0.047 0.000 0.984 90 E CA 0.407 56.828 56.400 0.035 0.000 0.806 90 E CB -0.065 29.654 29.700 0.032 0.000 0.750 90 E HN 0.333 nan 8.360 nan 0.000 0.458 91 R N 0.077 120.603 120.500 0.043 0.000 2.075 91 R HA -0.123 4.215 4.340 -0.003 0.000 0.232 91 R C 2.524 178.858 176.300 0.057 0.000 1.126 91 R CA 1.505 57.635 56.100 0.049 0.000 0.963 91 R CB -0.214 30.107 30.300 0.035 0.000 0.858 91 R HN 0.328 nan 8.270 nan 0.000 0.435 92 Q N 0.395 120.224 119.800 0.049 0.000 2.061 92 Q HA -0.187 4.151 4.340 -0.003 0.000 0.204 92 Q C 1.591 177.629 176.000 0.064 0.000 0.984 92 Q CA 1.625 57.460 55.803 0.053 0.000 0.846 92 Q CB -0.084 28.678 28.738 0.040 0.000 0.902 92 Q HN 0.306 nan 8.270 nan 0.000 0.421 93 D N 0.562 120.998 120.400 0.060 0.000 2.117 93 D HA -0.144 4.494 4.640 -0.003 0.000 0.197 93 D C 1.825 178.189 176.300 0.106 0.000 0.987 93 D CA 0.697 54.738 54.000 0.069 0.000 0.829 93 D CB -0.240 40.590 40.800 0.050 0.000 0.961 93 D HN 0.094 nan 8.370 nan 0.000 0.460 94 L N 0.602 121.893 121.223 0.112 0.000 2.046 94 L HA -0.127 4.211 4.340 -0.003 0.000 0.208 94 L C 2.143 179.124 176.870 0.185 0.000 1.077 94 L CA 1.316 56.255 54.840 0.166 0.000 0.747 94 L CB -0.425 41.718 42.059 0.139 0.000 0.896 94 L HN -0.120 nan 8.230 nan 0.000 0.432 95 V N 0.138 120.135 119.914 0.140 0.000 2.407 95 V HA -0.270 3.848 4.120 -0.003 0.000 0.248 95 V C 2.801 178.990 176.094 0.159 0.000 1.055 95 V CA 1.508 63.908 62.300 0.167 0.000 1.049 95 V CB -1.344 30.567 31.823 0.147 0.000 0.662 95 V HN 0.619 nan 8.190 nan 0.000 0.455 96 A N -0.782 122.100 122.820 0.103 0.000 1.933 96 A HA -0.262 4.057 4.320 -0.003 0.000 0.218 96 A C 2.162 179.758 177.584 0.019 0.000 1.175 96 A CA 2.037 54.097 52.037 0.038 0.000 0.628 96 A CB -0.714 18.313 19.000 0.045 0.000 0.814 96 A HN 0.639 nan 8.150 nan 0.000 0.444 97 Y N 0.589 120.875 120.300 -0.024 0.000 2.163 97 Y HA -0.128 4.420 4.550 -0.004 0.000 0.288 97 Y C 1.918 177.761 175.900 -0.096 0.000 1.136 97 Y CA 1.658 59.724 58.100 -0.056 0.000 1.147 97 Y CB -0.430 38.010 38.460 -0.032 0.000 0.987 97 Y HN 0.205 nan 8.280 nan 0.000 0.509 98 L N 0.504 121.620 121.223 -0.179 0.000 2.042 98 L HA -0.281 4.057 4.340 -0.003 0.000 0.210 98 L C 2.614 179.334 176.870 -0.250 0.000 1.076 98 L CA 2.159 56.875 54.840 -0.206 0.000 0.749 98 L CB -0.651 41.477 42.059 0.115 0.000 0.893 98 L HN 0.187 nan 8.230 nan 0.000 0.432 99 K N -0.463 119.705 120.400 -0.386 0.000 2.097 99 K HA -0.203 4.115 4.320 -0.003 0.000 0.206 99 K C 2.357 178.600 176.600 -0.596 0.000 1.049 99 K CA 1.672 57.378 56.287 -0.968 0.000 0.933 99 K CB -0.056 31.887 32.500 -0.928 0.000 0.717 99 K HN 0.107 nan 8.250 nan 0.000 0.442 100 S N -0.716 114.730 115.700 -0.423 0.000 2.395 100 S HA 0.037 4.505 4.470 -0.003 0.000 0.225 100 S C 1.725 176.129 174.600 -0.327 0.000 1.027 100 S CA 0.852 58.862 58.200 -0.316 0.000 0.965 100 S CB -0.087 62.991 63.200 -0.203 0.000 0.812 100 S HN 0.463 nan 8.310 nan 0.000 0.482 101 A N 0.404 122.917 122.820 -0.512 0.000 2.195 101 A HA 0.171 4.489 4.320 -0.003 0.000 0.210 101 A C 1.880 179.352 177.584 -0.187 0.000 1.165 101 A CA 1.142 52.928 52.037 -0.418 0.000 0.806 101 A CB -0.509 17.970 19.000 -0.867 0.000 0.847 101 A HN 0.642 nan 8.150 nan 0.000 0.482 102 T N -2.288 112.071 114.554 -0.326 0.000 3.105 102 T HA 0.390 4.738 4.350 -0.003 0.000 0.253 102 T C 0.462 174.460 174.700 -1.170 0.000 1.047 102 T CA 0.570 62.411 62.100 -0.431 0.000 0.944 102 T CB -0.514 68.207 68.868 -0.246 0.000 1.016 102 T HN 0.752 nan 8.240 nan 0.000 0.544 103 S N 0.000 115.157 115.700 -0.905 0.000 2.498 103 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 103 S CA 0.000 57.690 58.200 -0.850 0.000 1.107 103 S CB 0.000 62.879 63.200 -0.535 0.000 0.593 103 S HN 0.000 nan 8.310 nan 0.000 0.517