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 3jyw_1_Z DATA FIRST_RESID 2 DATA SEQUENCE VNVPKTRKTY CKGKTCRKHT QHKVTQYKAG KASLFAQGKR RYDRKQSGFG DATA SEQUENCE GQTKPVFHKK AKTTKKVVLR LECVKCKTRA QLTLKRCKHF EL 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.204 176.094 0.184 0.000 1.182 2 V CA 0.000 62.360 62.300 0.100 0.000 1.235 2 V CB 0.000 31.854 31.823 0.051 0.000 1.184 3 N N 2.494 121.302 118.700 0.180 0.000 2.430 3 N HA 0.533 5.272 4.740 -0.000 0.000 0.290 3 N C -1.040 174.601 175.510 0.218 0.000 1.063 3 N CA -0.309 52.922 53.050 0.303 0.000 0.883 3 N CB 2.431 41.041 38.487 0.204 0.000 1.465 3 N HN 0.472 nan 8.380 nan 0.000 0.493 4 V N 3.474 123.545 119.914 0.261 0.000 2.649 4 V HA 0.286 4.406 4.120 -0.000 0.000 0.292 4 V C -1.668 174.548 176.094 0.202 0.000 1.055 4 V CA -1.145 61.248 62.300 0.156 0.000 1.023 4 V CB 0.912 32.774 31.823 0.064 0.000 0.992 4 V HN 0.527 nan 8.190 nan 0.000 0.480 5 P HA 0.236 nan 4.420 nan 0.000 0.274 5 P C -0.528 176.831 177.300 0.097 0.000 1.231 5 P CA -0.526 62.628 63.100 0.090 0.000 0.790 5 P CB 0.918 32.652 31.700 0.057 0.000 0.951 6 K N -0.306 120.133 120.400 0.065 0.000 2.520 6 K HA 0.238 4.558 4.320 -0.000 0.000 0.205 6 K C 0.312 176.937 176.600 0.041 0.000 1.035 6 K CA 0.211 56.533 56.287 0.058 0.000 1.188 6 K CB -0.051 32.457 32.500 0.013 0.000 0.894 6 K HN 0.424 nan 8.250 nan 0.000 0.497 7 T N 0.239 114.820 114.554 0.044 0.000 3.393 7 T HA 0.334 4.684 4.350 -0.000 0.000 0.359 7 T C -1.969 172.758 174.700 0.045 0.000 1.380 7 T CA -0.974 61.151 62.100 0.042 0.000 1.132 7 T CB 0.636 69.522 68.868 0.030 0.000 1.284 7 T HN 0.405 nan 8.240 nan 0.000 0.477 8 R N 2.418 122.950 120.500 0.053 0.000 2.836 8 R HA 0.821 5.161 4.340 -0.000 0.000 0.269 8 R C -1.088 175.250 176.300 0.064 0.000 1.010 8 R CA -1.220 54.910 56.100 0.050 0.000 0.930 8 R CB 1.368 31.692 30.300 0.039 0.000 1.218 8 R HN 0.469 nan 8.270 nan 0.000 0.473 9 K N 1.224 121.660 120.400 0.061 0.000 2.123 9 K HA 0.617 4.937 4.320 -0.000 0.000 0.259 9 K C -1.105 175.460 176.600 -0.058 0.000 0.960 9 K CA -0.433 55.886 56.287 0.054 0.000 0.872 9 K CB 2.123 34.707 32.500 0.140 0.000 1.079 9 K HN 0.790 nan 8.250 nan 0.000 0.440 10 T N 0.387 114.717 114.554 -0.373 0.000 2.658 10 T HA 0.325 4.675 4.350 -0.000 0.000 0.306 10 T C -1.182 173.015 174.700 -0.838 0.000 1.544 10 T CA -0.634 61.181 62.100 -0.475 0.000 0.991 10 T CB -0.135 68.643 68.868 -0.150 0.000 1.774 10 T HN 0.370 nan 8.240 nan 0.000 0.479 11 Y N 0.368 120.456 120.300 -0.353 0.000 2.511 11 Y HA 0.305 4.855 4.550 -0.000 0.000 0.347 11 Y C 1.384 177.228 175.900 -0.093 0.000 1.257 11 Y CA 0.012 58.023 58.100 -0.148 0.000 1.469 11 Y CB 0.284 38.718 38.460 -0.044 0.000 1.353 11 Y HN 0.578 nan 8.280 nan 0.000 0.617 12 C N 5.369 124.799 119.300 0.217 0.000 2.383 12 C HA 0.143 4.602 4.460 -0.000 0.000 0.350 12 C C 1.254 176.321 174.990 0.128 0.000 1.173 12 C CA -0.960 58.204 59.018 0.244 0.000 1.645 12 C CB -1.516 26.338 27.740 0.190 0.000 2.221 12 C HN 0.767 nan 8.230 nan 0.000 0.528 13 K N 3.933 124.343 120.400 0.017 0.000 1.967 13 K HA 0.046 4.366 4.320 -0.000 0.000 0.212 13 K C 1.341 177.949 176.600 0.014 0.000 1.044 13 K CA 1.113 57.378 56.287 -0.037 0.000 0.942 13 K CB -1.080 31.341 32.500 -0.131 0.000 0.726 13 K HN 0.756 nan 8.250 nan 0.000 0.440 14 G N 2.913 111.738 108.800 0.041 0.000 2.389 14 G HA2 0.032 3.992 3.960 -0.000 0.000 0.287 14 G HA3 0.032 3.992 3.960 -0.000 0.000 0.287 14 G C -0.422 174.516 174.900 0.064 0.000 1.126 14 G CA -0.218 44.910 45.100 0.047 0.000 1.073 14 G HN 0.146 nan 8.290 nan 0.000 0.429 15 K N 2.930 123.359 120.400 0.048 0.000 2.449 15 K HA 0.050 4.370 4.320 -0.000 0.000 0.237 15 K C 1.270 177.898 176.600 0.048 0.000 1.265 15 K CA -0.093 56.226 56.287 0.053 0.000 1.193 15 K CB 0.380 32.905 32.500 0.041 0.000 1.515 15 K HN 0.482 nan 8.250 nan 0.000 0.259 16 T N -1.092 113.494 114.554 0.053 0.000 3.051 16 T HA -0.001 4.349 4.350 -0.000 0.000 0.255 16 T C 1.401 176.124 174.700 0.038 0.000 1.085 16 T CA 0.596 62.720 62.100 0.040 0.000 1.109 16 T CB 0.212 69.102 68.868 0.037 0.000 0.921 16 T HN 0.531 nan 8.240 nan 0.000 0.488 17 C N -0.091 119.239 119.300 0.050 0.000 2.464 17 C HA 0.513 4.973 4.460 -0.000 0.000 0.348 17 C C 1.861 176.886 174.990 0.058 0.000 1.367 17 C CA -0.255 58.791 59.018 0.048 0.000 2.012 17 C CB -0.277 27.494 27.740 0.050 0.000 2.434 17 C HN 0.673 nan 8.230 nan 0.000 0.536 18 R N -0.037 120.508 120.500 0.075 0.000 1.193 18 R HA -0.188 4.152 4.340 -0.000 0.000 0.018 18 R C 0.034 176.405 176.300 0.119 0.000 0.960 18 R CA 1.591 57.743 56.100 0.086 0.000 1.987 18 R CB -1.514 28.826 30.300 0.066 0.000 0.132 18 R HN 0.429 nan 8.270 nan 0.000 0.732 19 K N 1.968 122.430 120.400 0.104 0.000 2.295 19 K HA 0.111 4.431 4.320 -0.000 0.000 0.270 19 K C 0.060 176.751 176.600 0.152 0.000 1.011 19 K CA -0.071 56.289 56.287 0.120 0.000 0.953 19 K CB 0.465 33.012 32.500 0.080 0.000 0.956 19 K HN 0.236 nan 8.250 nan 0.000 0.477 20 H N 1.072 120.160 119.070 0.031 0.000 3.064 20 H HA -0.043 4.513 4.556 -0.000 0.000 0.329 20 H C -0.246 175.090 175.328 0.014 0.000 1.020 20 H CA 0.674 56.725 56.048 0.004 0.000 1.402 20 H CB 0.506 30.196 29.762 -0.121 0.000 1.379 20 H HN 0.666 nan 8.280 nan 0.000 0.594 21 T N 1.664 116.261 114.554 0.071 0.000 2.812 21 T HA 0.214 4.564 4.350 -0.000 0.000 0.294 21 T C -0.557 174.104 174.700 -0.066 0.000 1.159 21 T CA -1.276 60.830 62.100 0.010 0.000 1.008 21 T CB 1.500 70.296 68.868 -0.120 0.000 1.289 21 T HN 0.594 nan 8.240 nan 0.000 0.514 22 Q N 0.526 120.268 119.800 -0.097 0.000 2.304 22 Q HA 0.410 4.750 4.340 -0.000 0.000 0.260 22 Q C -1.192 174.643 176.000 -0.275 0.000 0.965 22 Q CA 0.401 56.153 55.803 -0.085 0.000 0.898 22 Q CB 0.169 28.880 28.738 -0.047 0.000 1.196 22 Q HN 0.786 nan 8.270 nan 0.000 0.402 23 H N 1.484 120.530 119.070 -0.040 0.000 2.693 23 H HA 0.646 5.202 4.556 -0.000 0.000 0.348 23 H C -0.862 174.456 175.328 -0.016 0.000 1.222 23 H CA -0.885 55.145 56.048 -0.030 0.000 1.270 23 H CB 1.333 31.071 29.762 -0.040 0.000 1.798 23 H HN 0.430 nan 8.280 nan 0.000 0.592 24 K N 0.467 120.928 120.400 0.102 0.000 2.507 24 K HA 0.442 4.762 4.320 -0.000 0.000 0.252 24 K C -1.438 175.197 176.600 0.058 0.000 0.943 24 K CA -0.569 55.751 56.287 0.055 0.000 0.808 24 K CB 2.252 34.766 32.500 0.024 0.000 1.142 24 K HN 0.192 nan 8.250 nan 0.000 0.426 25 V N 3.449 123.391 119.914 0.047 0.000 2.348 25 V HA 0.420 4.540 4.120 -0.000 0.000 0.270 25 V C 0.228 176.338 176.094 0.026 0.000 1.037 25 V CA -0.324 61.997 62.300 0.035 0.000 0.872 25 V CB 0.380 32.233 31.823 0.050 0.000 1.002 25 V HN 1.031 nan 8.190 nan 0.000 0.464 26 T N 1.985 116.535 114.554 -0.007 0.000 2.604 26 T HA 0.709 5.059 4.350 -0.000 0.000 0.267 26 T C -0.653 174.002 174.700 -0.076 0.000 0.923 26 T CA -0.703 61.385 62.100 -0.020 0.000 1.077 26 T CB 2.281 71.139 68.868 -0.017 0.000 1.392 26 T HN 0.507 nan 8.240 nan 0.000 0.531 27 Q N -1.387 118.358 119.800 -0.093 0.000 2.605 27 Q HA 0.539 4.879 4.340 -0.000 0.000 0.296 27 Q C -1.406 174.519 176.000 -0.125 0.000 1.056 27 Q CA -0.928 54.781 55.803 -0.157 0.000 0.778 27 Q CB 1.672 30.391 28.738 -0.031 0.000 1.497 27 Q HN 0.670 nan 8.270 nan 0.000 0.443 28 Y N 0.503 120.818 120.300 0.024 0.000 2.314 28 Y HA 0.335 4.885 4.550 -0.000 0.000 0.359 28 Y C 0.370 176.278 175.900 0.014 0.000 1.360 28 Y CA -0.142 57.968 58.100 0.017 0.000 1.697 28 Y CB 0.417 38.884 38.460 0.012 0.000 1.630 28 Y HN 0.469 nan 8.280 nan 0.000 0.583 29 K N -0.402 120.126 120.400 0.212 0.000 2.380 29 K HA 0.866 5.186 4.320 -0.000 0.000 0.243 29 K C -1.058 175.584 176.600 0.071 0.000 1.071 29 K CA -0.942 55.407 56.287 0.103 0.000 0.942 29 K CB 1.735 34.277 32.500 0.070 0.000 1.324 29 K HN 0.647 nan 8.250 nan 0.000 0.517 30 A N -0.808 122.036 122.820 0.039 0.000 2.552 30 A HA 0.854 5.174 4.320 -0.000 0.000 0.288 30 A C -0.383 177.206 177.584 0.009 0.000 1.193 30 A CA 0.027 52.076 52.037 0.019 0.000 0.713 30 A CB 1.507 20.517 19.000 0.017 0.000 1.305 30 A HN 0.736 nan 8.150 nan 0.000 0.424 31 G N -0.636 108.163 108.800 -0.001 0.000 3.504 31 G HA2 0.353 4.313 3.960 -0.000 0.000 0.157 31 G HA3 0.353 4.313 3.960 -0.000 0.000 0.157 31 G C -0.019 174.874 174.900 -0.012 0.000 1.245 31 G CA -0.017 45.080 45.100 -0.005 0.000 1.410 31 G HN 0.693 nan 8.290 nan 0.000 0.731 32 K N 0.135 120.524 120.400 -0.019 0.000 2.836 32 K HA 0.732 5.052 4.320 -0.000 0.000 0.300 32 K C -0.180 176.402 176.600 -0.031 0.000 1.004 32 K CA -0.072 56.199 56.287 -0.028 0.000 1.140 32 K CB 0.819 33.296 32.500 -0.038 0.000 1.458 32 K HN 0.474 nan 8.250 nan 0.000 0.550 33 A N 0.140 122.934 122.820 -0.043 0.000 2.325 33 A HA 0.287 4.606 4.320 -0.000 0.000 0.333 33 A C 0.828 178.375 177.584 -0.062 0.000 1.155 33 A CA -0.453 51.556 52.037 -0.046 0.000 0.814 33 A CB 1.533 20.504 19.000 -0.049 0.000 1.206 33 A HN 0.594 nan 8.150 nan 0.000 0.482 34 S N 0.357 116.026 115.700 -0.053 0.000 2.338 34 S HA -0.027 4.443 4.470 -0.000 0.000 0.218 34 S C 1.329 175.850 174.600 -0.132 0.000 1.032 34 S CA 1.968 60.135 58.200 -0.056 0.000 0.999 34 S CB -0.798 62.397 63.200 -0.009 0.000 0.905 34 S HN 1.142 nan 8.310 nan 0.000 0.439 35 L N -2.821 118.327 121.223 -0.125 0.000 2.213 35 L HA -0.229 4.111 4.340 -0.000 0.000 0.474 35 L C -0.037 176.762 176.870 -0.118 0.000 0.889 35 L CA 1.080 55.796 54.840 -0.207 0.000 3.341 35 L CB -1.417 40.398 42.059 -0.407 0.000 0.678 35 L HN 0.318 nan 8.230 nan 0.000 0.808 36 F N 2.332 122.283 119.950 0.001 0.000 2.439 36 F HA 0.563 5.090 4.527 -0.000 0.000 0.356 36 F C 0.600 176.401 175.800 0.002 0.000 1.161 36 F CA 0.106 58.108 58.000 0.002 0.000 1.151 36 F CB 0.667 39.667 39.000 -0.000 0.000 1.222 36 F HN 0.259 nan 8.300 nan 0.000 0.558 37 A N 2.554 125.484 122.820 0.184 0.000 2.599 37 A HA 0.278 4.598 4.320 -0.000 0.000 0.294 37 A C 0.339 177.975 177.584 0.087 0.000 1.055 37 A CA -0.684 51.414 52.037 0.102 0.000 0.683 37 A CB 1.613 20.650 19.000 0.061 0.000 1.278 37 A HN 0.414 nan 8.150 nan 0.000 0.412 38 Q N 0.810 120.644 119.800 0.057 0.000 2.030 38 Q HA -0.164 4.176 4.340 -0.000 0.000 0.204 38 Q C 1.877 177.909 176.000 0.053 0.000 0.986 38 Q CA 2.850 58.681 55.803 0.047 0.000 0.843 38 Q CB -0.420 28.334 28.738 0.027 0.000 0.904 38 Q HN 1.097 nan 8.270 nan 0.000 0.420 39 G N -0.098 108.729 108.800 0.044 0.000 2.511 39 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.217 39 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.217 39 G C 1.570 176.527 174.900 0.095 0.000 1.133 39 G CA 0.846 45.972 45.100 0.042 0.000 0.792 39 G HN 0.249 nan 8.290 nan 0.000 0.539 40 K N 0.707 121.171 120.400 0.106 0.000 2.167 40 K HA 0.141 4.461 4.320 -0.000 0.000 0.203 40 K C 2.462 179.143 176.600 0.134 0.000 1.052 40 K CA 0.476 56.846 56.287 0.138 0.000 0.956 40 K CB -0.163 32.390 32.500 0.088 0.000 0.735 40 K HN 0.193 nan 8.250 nan 0.000 0.451 41 R N -0.322 120.251 120.500 0.122 0.000 2.115 41 R HA 0.053 4.393 4.340 -0.000 0.000 0.230 41 R C 2.168 178.531 176.300 0.105 0.000 1.111 41 R CA 1.337 57.507 56.100 0.117 0.000 0.976 41 R CB -0.068 30.295 30.300 0.105 0.000 0.870 41 R HN 0.089 nan 8.270 nan 0.000 0.445 42 R N -1.082 119.484 120.500 0.110 0.000 2.161 42 R HA -0.036 4.304 4.340 -0.000 0.000 0.213 42 R C 1.732 178.132 176.300 0.167 0.000 1.055 42 R CA 0.642 56.806 56.100 0.107 0.000 0.996 42 R CB -0.163 30.182 30.300 0.075 0.000 0.901 42 R HN 0.202 nan 8.270 nan 0.000 0.456 43 Y N 2.366 122.682 120.300 0.027 0.000 2.109 43 Y HA -0.124 4.425 4.550 -0.000 0.000 0.281 43 Y C 1.383 177.299 175.900 0.026 0.000 1.113 43 Y CA 1.256 59.370 58.100 0.025 0.000 1.098 43 Y CB -0.433 38.039 38.460 0.020 0.000 0.996 43 Y HN -0.088 nan 8.280 nan 0.000 0.485 44 D N -0.135 120.275 120.400 0.017 0.000 2.363 44 D HA -0.036 4.604 4.640 -0.000 0.000 0.220 44 D C 2.232 178.519 176.300 -0.022 0.000 0.994 44 D CA 0.482 54.403 54.000 -0.131 0.000 0.890 44 D CB -0.247 40.458 40.800 -0.157 0.000 0.906 44 D HN 0.361 nan 8.370 nan 0.000 0.530 45 R N 1.362 121.887 120.500 0.041 0.000 2.062 45 R HA -0.064 4.276 4.340 -0.000 0.000 0.231 45 R C -0.224 176.105 176.300 0.048 0.000 1.136 45 R CA 1.072 57.200 56.100 0.047 0.000 0.948 45 R CB 0.206 30.544 30.300 0.064 0.000 0.845 45 R HN -0.155 nan 8.270 nan 0.000 0.430 46 K N -0.307 120.137 120.400 0.072 0.000 2.087 46 K HA -0.099 4.221 4.320 -0.000 0.000 1.016 46 K C -1.309 175.340 176.600 0.081 0.000 0.804 46 K CA 0.050 56.383 56.287 0.078 0.000 0.981 46 K CB -0.731 31.806 32.500 0.062 0.000 3.330 46 K HN 0.297 nan 8.250 nan 0.000 0.153 47 Q N -1.043 118.813 119.800 0.093 0.000 2.781 47 Q HA 0.581 4.921 4.340 -0.000 0.000 0.364 47 Q C -0.520 175.524 176.000 0.073 0.000 0.717 47 Q CA 0.556 56.406 55.803 0.079 0.000 0.884 47 Q CB 1.361 30.140 28.738 0.068 0.000 1.208 47 Q HN 0.410 nan 8.270 nan 0.000 0.502 48 S N -0.780 114.954 115.700 0.056 0.000 3.171 48 S HA -0.063 4.406 4.470 -0.000 0.000 0.279 48 S C 0.639 175.274 174.600 0.058 0.000 1.294 48 S CA 1.440 59.665 58.200 0.042 0.000 1.077 48 S CB -2.132 61.081 63.200 0.021 0.000 1.298 48 S HN 1.528 nan 8.310 nan 0.000 0.666 49 G N 1.142 109.989 108.800 0.079 0.000 2.550 49 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.277 49 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.277 49 G C -0.172 174.837 174.900 0.180 0.000 1.190 49 G CA 0.397 45.566 45.100 0.114 0.000 0.971 49 G HN 1.069 nan 8.290 nan 0.000 0.559 50 F N 2.105 122.063 119.950 0.013 0.000 2.362 50 F HA 0.543 5.070 4.527 0.000 0.000 0.311 50 F C 1.134 176.941 175.800 0.011 0.000 1.161 50 F CA 0.506 58.514 58.000 0.012 0.000 1.085 50 F CB 1.164 40.170 39.000 0.009 0.000 1.311 50 F HN 2.148 nan 8.300 nan 0.000 0.524 51 G N 2.045 110.486 108.800 -0.598 0.000 3.026 51 G HA2 0.474 4.434 3.960 -0.000 0.000 0.252 51 G HA3 0.474 4.434 3.960 -0.000 0.000 0.252 51 G C 0.070 174.812 174.900 -0.264 0.000 1.070 51 G CA 0.133 44.977 45.100 -0.426 0.000 1.183 51 G HN 2.080 nan 8.290 nan 0.000 0.571 52 G N 0.293 108.912 108.800 -0.301 0.000 2.464 52 G HA2 0.216 4.176 3.960 -0.000 0.000 0.216 52 G HA3 0.216 4.176 3.960 -0.000 0.000 0.216 52 G C -0.080 174.762 174.900 -0.095 0.000 1.186 52 G CA 0.453 45.454 45.100 -0.165 0.000 1.010 52 G HN 1.299 nan 8.290 nan 0.000 0.585 53 Q N 1.108 120.879 119.800 -0.049 0.000 2.506 53 Q HA 0.305 4.645 4.340 -0.000 0.000 0.380 53 Q C 1.225 177.228 176.000 0.004 0.000 0.867 53 Q CA 0.699 56.502 55.803 -0.001 0.000 1.093 53 Q CB 0.539 29.288 28.738 0.019 0.000 1.388 53 Q HN 0.978 nan 8.270 nan 0.000 0.400 54 T N -2.702 111.841 114.554 -0.017 0.000 3.194 54 T HA 0.039 4.389 4.350 -0.000 0.000 0.251 54 T C 0.657 175.340 174.700 -0.029 0.000 1.132 54 T CA -0.347 61.735 62.100 -0.030 0.000 1.028 54 T CB -0.311 68.535 68.868 -0.036 0.000 0.976 54 T HN 0.272 nan 8.240 nan 0.000 0.535 55 K N 1.449 121.859 120.400 0.017 0.000 2.453 55 K HA 0.151 4.471 4.320 -0.000 0.000 0.280 55 K C -2.830 173.693 176.600 -0.129 0.000 1.045 55 K CA -1.486 54.835 56.287 0.058 0.000 1.059 55 K CB -0.409 32.215 32.500 0.207 0.000 0.901 55 K HN 0.019 nan 8.250 nan 0.000 0.475 56 P HA -0.127 nan 4.420 nan 0.000 0.254 56 P C 0.300 177.110 177.300 -0.816 0.000 1.186 56 P CA 0.061 62.936 63.100 -0.375 0.000 0.868 56 P CB 0.448 32.026 31.700 -0.203 0.000 0.856 57 V N 4.398 124.005 119.914 -0.511 0.000 2.337 57 V HA -0.049 4.071 4.120 -0.000 0.000 0.182 57 V C 1.379 177.339 176.094 -0.224 0.000 1.020 57 V CA 0.980 63.014 62.300 -0.444 0.000 1.223 57 V CB -0.964 30.799 31.823 -0.100 0.000 0.750 57 V HN 0.273 nan 8.190 nan 0.000 0.463 58 F N 0.002 119.868 119.950 -0.140 0.000 2.506 58 F HA 0.395 4.922 4.527 0.000 0.000 0.215 58 F C 0.655 176.409 175.800 -0.077 0.000 1.168 58 F CA -0.215 57.778 58.000 -0.011 0.000 0.942 58 F CB -0.223 38.841 39.000 0.106 0.000 1.083 58 F HN 0.209 nan 8.300 nan 0.000 0.661 59 H N 1.115 120.113 119.070 -0.121 0.000 2.581 59 H HA 0.319 4.875 4.556 0.000 0.000 0.308 59 H C -0.869 174.429 175.328 -0.051 0.000 1.040 59 H CA -0.733 55.185 56.048 -0.217 0.000 1.231 59 H CB 0.496 30.063 29.762 -0.326 0.000 1.396 59 H HN 0.113 nan 8.280 nan 0.000 0.467 60 K N 3.702 124.102 120.400 -0.000 0.000 2.240 60 K HA 0.468 4.788 4.320 -0.000 0.000 0.271 60 K C -0.577 176.030 176.600 0.012 0.000 1.018 60 K CA -0.838 55.453 56.287 0.008 0.000 0.874 60 K CB 1.699 34.185 32.500 -0.023 0.000 1.098 60 K HN 0.407 nan 8.250 nan 0.000 0.458 61 K N 1.306 121.722 120.400 0.028 0.000 2.307 61 K HA 0.851 5.171 4.320 -0.000 0.000 0.239 61 K C -0.731 175.880 176.600 0.018 0.000 1.083 61 K CA -1.267 55.039 56.287 0.032 0.000 0.913 61 K CB 1.822 34.346 32.500 0.041 0.000 1.322 61 K HN 0.696 nan 8.250 nan 0.000 0.514 62 A N -0.073 122.756 122.820 0.016 0.000 2.483 62 A HA 0.428 4.748 4.320 -0.000 0.000 0.294 62 A C -1.385 176.205 177.584 0.010 0.000 1.077 62 A CA -0.848 51.196 52.037 0.011 0.000 0.633 62 A CB 0.908 19.913 19.000 0.008 0.000 1.318 62 A HN 0.415 nan 8.150 nan 0.000 0.455 63 K N -0.625 119.780 120.400 0.008 0.000 2.760 63 K HA 0.524 4.844 4.320 -0.000 0.000 0.285 63 K C 1.249 177.853 176.600 0.008 0.000 1.016 63 K CA 0.299 56.590 56.287 0.008 0.000 1.087 63 K CB -0.312 32.192 32.500 0.007 0.000 1.427 63 K HN 0.710 nan 8.250 nan 0.000 0.524 64 T N 0.891 115.450 114.554 0.009 0.000 2.590 64 T HA -0.038 4.312 4.350 -0.000 0.000 0.257 64 T C 0.359 175.064 174.700 0.008 0.000 1.080 64 T CA 1.227 63.334 62.100 0.011 0.000 1.180 64 T CB -0.061 68.817 68.868 0.017 0.000 0.865 64 T HN 0.450 nan 8.240 nan 0.000 0.403 65 T N 1.416 115.973 114.554 0.005 0.000 2.949 65 T HA 0.374 4.723 4.350 -0.000 0.000 0.300 65 T C 0.407 175.101 174.700 -0.011 0.000 0.988 65 T CA -0.706 61.392 62.100 -0.003 0.000 0.993 65 T CB 2.797 71.664 68.868 -0.001 0.000 0.984 65 T HN 0.109 nan 8.240 nan 0.000 0.442 66 K N 2.199 122.591 120.400 -0.014 0.000 2.057 66 K HA 0.211 4.531 4.320 -0.000 0.000 0.209 66 K C 0.346 176.929 176.600 -0.030 0.000 1.028 66 K CA 0.813 57.090 56.287 -0.016 0.000 0.950 66 K CB 0.254 32.749 32.500 -0.009 0.000 0.784 66 K HN 0.243 nan 8.250 nan 0.000 0.448 67 K N -0.611 119.764 120.400 -0.041 0.000 2.208 67 K HA 0.417 4.737 4.320 -0.000 0.000 0.240 67 K C -1.194 175.343 176.600 -0.105 0.000 1.088 67 K CA -0.759 55.487 56.287 -0.068 0.000 0.902 67 K CB 1.861 34.326 32.500 -0.058 0.000 1.355 67 K HN -0.115 nan 8.250 nan 0.000 0.526 68 V N 0.931 120.745 119.914 -0.166 0.000 2.680 68 V HA 0.333 4.453 4.120 -0.000 0.000 0.309 68 V C -0.910 175.039 176.094 -0.242 0.000 1.052 68 V CA -1.056 61.075 62.300 -0.283 0.000 0.908 68 V CB 1.955 33.471 31.823 -0.512 0.000 1.001 68 V HN 0.418 nan 8.190 nan 0.000 0.431 69 V N 5.344 125.132 119.914 -0.210 0.000 2.276 69 V HA 0.264 4.384 4.120 -0.000 0.000 0.249 69 V C -0.321 175.686 176.094 -0.145 0.000 1.160 69 V CA -0.197 62.014 62.300 -0.148 0.000 1.042 69 V CB -0.062 31.703 31.823 -0.096 0.000 1.224 69 V HN 0.472 nan 8.190 nan 0.000 0.496 70 L N 5.920 127.048 121.223 -0.160 0.000 2.371 70 L HA 0.449 4.789 4.340 -0.000 0.000 0.262 70 L C 0.554 177.358 176.870 -0.110 0.000 1.054 70 L CA -0.109 54.667 54.840 -0.108 0.000 0.924 70 L CB 0.869 42.864 42.059 -0.107 0.000 1.295 70 L HN 0.732 nan 8.230 nan 0.000 0.441 71 R N 2.307 122.727 120.500 -0.135 0.000 2.207 71 R HA 0.529 4.869 4.340 -0.000 0.000 0.334 71 R C -1.140 175.127 176.300 -0.054 0.000 1.013 71 R CA -0.761 55.258 56.100 -0.136 0.000 0.858 71 R CB 0.934 31.068 30.300 -0.277 0.000 1.094 71 R HN 0.184 nan 8.270 nan 0.000 0.457 72 L N 4.232 125.441 121.223 -0.023 0.000 2.302 72 L HA 0.244 4.584 4.340 -0.000 0.000 0.285 72 L C -0.056 176.890 176.870 0.127 0.000 1.090 72 L CA 0.240 55.099 54.840 0.031 0.000 0.866 72 L CB 0.940 42.944 42.059 -0.092 0.000 1.244 72 L HN 0.668 nan 8.230 nan 0.000 0.435 73 E N 1.437 121.712 120.200 0.126 0.000 2.289 73 E HA 0.151 4.501 4.350 -0.000 0.000 0.278 73 E C -0.437 176.234 176.600 0.118 0.000 1.032 73 E CA -0.431 56.032 56.400 0.106 0.000 0.854 73 E CB 1.300 31.031 29.700 0.051 0.000 1.046 73 E HN 0.513 nan 8.360 nan 0.000 0.409 74 C N 2.791 122.137 119.300 0.077 0.000 2.534 74 C HA 0.151 4.611 4.460 -0.000 0.000 0.385 74 C C 1.825 176.752 174.990 -0.105 0.000 1.264 74 C CA -0.364 58.610 59.018 -0.073 0.000 2.342 74 C CB 0.099 27.850 27.740 0.018 0.000 2.564 74 C HN 0.759 nan 8.230 nan 0.000 0.603 75 V N 2.515 122.323 119.914 -0.177 0.000 3.506 75 V HA 0.090 4.210 4.120 -0.000 0.000 0.263 75 V C 1.860 177.915 176.094 -0.064 0.000 1.203 75 V CA 1.298 63.533 62.300 -0.109 0.000 1.133 75 V CB -0.992 30.757 31.823 -0.124 0.000 0.802 75 V HN 0.961 nan 8.190 nan 0.000 0.459 76 K N -0.248 120.118 120.400 -0.056 0.000 2.019 76 K HA 0.096 4.416 4.320 -0.000 0.000 0.209 76 K C 1.295 177.889 176.600 -0.011 0.000 1.032 76 K CA 1.299 57.571 56.287 -0.025 0.000 0.947 76 K CB 0.185 32.677 32.500 -0.014 0.000 0.757 76 K HN 0.511 nan 8.250 nan 0.000 0.444 77 C N 0.837 120.136 119.300 -0.001 0.000 2.576 77 C HA 0.291 4.751 4.460 -0.000 0.000 0.394 77 C C 1.487 176.485 174.990 0.013 0.000 1.876 77 C CA -0.576 58.448 59.018 0.009 0.000 1.858 77 C CB 1.073 28.823 27.740 0.018 0.000 1.943 77 C HN 0.682 nan 8.230 nan 0.000 0.479 78 K N 0.349 120.761 120.400 0.021 0.000 2.305 78 K HA 0.044 4.364 4.320 -0.000 0.000 0.199 78 K C 0.860 177.484 176.600 0.040 0.000 1.047 78 K CA 0.541 56.844 56.287 0.027 0.000 0.976 78 K CB -0.599 31.916 32.500 0.026 0.000 0.765 78 K HN 0.548 nan 8.250 nan 0.000 0.474 79 T N 1.941 116.520 114.554 0.042 0.000 2.923 79 T HA -0.108 4.242 4.350 -0.000 0.000 0.309 79 T C -0.188 174.553 174.700 0.068 0.000 1.059 79 T CA 0.011 62.142 62.100 0.052 0.000 1.133 79 T CB 0.269 69.167 68.868 0.050 0.000 1.053 79 T HN 0.245 nan 8.240 nan 0.000 0.530 80 R N 2.330 122.872 120.500 0.070 0.000 2.589 80 R HA 0.709 5.049 4.340 -0.000 0.000 0.293 80 R C -1.450 174.886 176.300 0.060 0.000 0.963 80 R CA -0.662 55.485 56.100 0.078 0.000 0.905 80 R CB 1.522 31.888 30.300 0.109 0.000 1.144 80 R HN 0.698 nan 8.270 nan 0.000 0.459 81 A N 4.163 127.008 122.820 0.040 0.000 2.381 81 A HA 0.483 4.803 4.320 -0.000 0.000 0.299 81 A C -1.206 176.372 177.584 -0.010 0.000 1.049 81 A CA -0.621 51.421 52.037 0.010 0.000 0.715 81 A CB 1.604 20.591 19.000 -0.022 0.000 1.222 81 A HN 0.725 nan 8.150 nan 0.000 0.428 82 Q N 1.821 121.620 119.800 -0.003 0.000 2.372 82 Q HA 0.585 4.925 4.340 -0.000 0.000 0.273 82 Q C -0.879 175.109 176.000 -0.021 0.000 1.078 82 Q CA -0.906 54.883 55.803 -0.022 0.000 0.806 82 Q CB 2.236 30.969 28.738 -0.008 0.000 1.332 82 Q HN 0.632 nan 8.270 nan 0.000 0.435 83 L N 0.192 121.392 121.223 -0.038 0.000 2.755 83 L HA 0.503 4.843 4.340 -0.000 0.000 0.243 83 L C 0.713 177.562 176.870 -0.035 0.000 1.579 83 L CA -0.430 54.386 54.840 -0.039 0.000 1.669 83 L CB -0.350 41.678 42.059 -0.052 0.000 2.294 83 L HN 0.719 nan 8.230 nan 0.000 0.588 84 T N 0.481 115.012 114.554 -0.038 0.000 2.811 84 T HA 0.543 4.893 4.350 -0.000 0.000 0.309 84 T C -0.179 174.491 174.700 -0.050 0.000 1.005 84 T CA -0.590 61.488 62.100 -0.038 0.000 0.955 84 T CB -0.159 68.690 68.868 -0.032 0.000 0.970 84 T HN 0.090 nan 8.240 nan 0.000 0.496 85 L N 3.103 124.289 121.223 -0.062 0.000 2.350 85 L HA 0.464 4.804 4.340 -0.000 0.000 0.275 85 L C 0.851 177.672 176.870 -0.083 0.000 1.099 85 L CA -0.365 54.425 54.840 -0.084 0.000 0.808 85 L CB 0.680 42.668 42.059 -0.118 0.000 1.149 85 L HN 0.675 nan 8.230 nan 0.000 0.442 86 K N 1.801 122.150 120.400 -0.085 0.000 2.138 86 K HA 0.309 4.629 4.320 -0.000 0.000 0.251 86 K C 0.146 176.690 176.600 -0.093 0.000 1.015 86 K CA -0.615 55.630 56.287 -0.072 0.000 0.917 86 K CB 1.032 33.500 32.500 -0.054 0.000 1.021 86 K HN 0.426 nan 8.250 nan 0.000 0.485 87 R N 0.105 120.565 120.500 -0.066 0.000 2.560 87 R HA 0.309 4.649 4.340 -0.000 0.000 0.270 87 R C -1.001 175.264 176.300 -0.058 0.000 1.074 87 R CA -0.341 55.721 56.100 -0.062 0.000 1.140 87 R CB 0.990 31.270 30.300 -0.033 0.000 1.073 87 R HN 0.672 nan 8.270 nan 0.000 0.527 88 C N 1.979 121.252 119.300 -0.046 0.000 3.239 88 C HA 0.369 4.829 4.460 -0.000 0.000 0.317 88 C C 0.624 175.635 174.990 0.035 0.000 1.310 88 C CA -0.749 58.270 59.018 0.002 0.000 1.371 88 C CB 1.801 29.539 27.740 -0.003 0.000 1.714 88 C HN 1.060 nan 8.230 nan 0.000 0.473 89 K N 1.664 122.111 120.400 0.078 0.000 2.335 89 K HA 0.167 4.486 4.320 -0.000 0.000 0.195 89 K C 0.334 177.028 176.600 0.156 0.000 1.058 89 K CA 0.577 56.919 56.287 0.092 0.000 0.988 89 K CB 0.178 32.727 32.500 0.082 0.000 0.880 89 K HN 0.737 nan 8.250 nan 0.000 0.513 90 H N -0.177 118.945 119.070 0.086 0.000 3.275 90 H HA 0.281 4.837 4.556 -0.000 0.000 0.326 90 H C -2.111 173.316 175.328 0.165 0.000 1.096 90 H CA -0.836 55.271 56.048 0.098 0.000 1.579 90 H CB 0.618 30.413 29.762 0.055 0.000 1.834 90 H HN 0.083 nan 8.280 nan 0.000 0.510 91 F N 3.822 123.701 119.950 -0.118 0.000 2.523 91 F HA 0.461 4.988 4.527 -0.000 0.000 0.329 91 F C -0.595 175.133 175.800 -0.119 0.000 1.061 91 F CA -0.572 57.396 58.000 -0.052 0.000 0.967 91 F CB 1.527 40.498 39.000 -0.048 0.000 1.218 91 F HN 0.628 nan 8.300 nan 0.000 0.480 92 E N 4.052 123.812 120.200 -0.734 0.000 2.408 92 E HA 0.529 4.879 4.350 -0.000 0.000 0.275 92 E C -2.121 174.035 176.600 -0.740 0.000 0.935 92 E CA -0.974 55.114 56.400 -0.520 0.000 0.775 92 E CB 2.200 31.755 29.700 -0.242 0.000 1.277 92 E HN 0.407 nan 8.360 nan 0.000 0.455 93 L N 0.000 121.011 121.223 -0.353 0.000 2.949 93 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 93 L CA 0.000 54.703 54.840 -0.229 0.000 0.813 93 L CB 0.000 42.012 42.059 -0.078 0.000 0.961 93 L HN 0.000 nan 8.230 nan 0.000 0.502