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 2af7_1_A DATA FIRST_RESID 2 DATA SEQUENCE ERYRRGXEIL NRXNRKSYTA IRDELEDVAP DLARFVAEFA YGDVYSRGVL DATA SEQUENCE DLKTRELLTL AALTVLRADD QLKSHVRGAL NAGCSKDEII EVXIQXAVYA DATA SEQUENCE GFPAAINAVL AAKEVFTE 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.677 176.600 0.128 0.000 1.382 2 E CA 0.000 56.466 56.400 0.110 0.000 0.976 2 E CB 0.000 29.753 29.700 0.087 0.000 0.812 3 R N 0.729 121.316 120.500 0.143 0.000 2.189 3 R HA -0.024 4.316 4.340 -0.000 0.000 0.223 3 R C 2.242 178.644 176.300 0.170 0.000 1.092 3 R CA 1.330 57.515 56.100 0.142 0.000 0.989 3 R CB -0.341 30.052 30.300 0.154 0.000 0.876 3 R HN 0.160 nan 8.270 nan 0.000 0.457 4 Y N 3.058 123.411 120.300 0.089 0.000 2.097 4 Y HA -0.312 4.238 4.550 -0.000 0.000 0.282 4 Y C 2.556 178.502 175.900 0.077 0.000 1.152 4 Y CA 2.028 60.179 58.100 0.086 0.000 1.136 4 Y CB -0.173 38.326 38.460 0.064 0.000 0.975 4 Y HN -0.017 nan 8.280 nan 0.000 0.498 5 R N 0.328 120.854 120.500 0.043 0.000 2.092 5 R HA -0.157 4.183 4.340 -0.000 0.000 0.231 5 R C 2.443 178.699 176.300 -0.073 0.000 1.119 5 R CA 1.599 57.662 56.100 -0.062 0.000 0.970 5 R CB -0.768 29.561 30.300 0.048 0.000 0.864 5 R HN 0.312 nan 8.270 nan 0.000 0.440 6 R N 1.368 121.864 120.500 -0.007 0.000 2.083 6 R HA -0.063 4.277 4.340 -0.000 0.000 0.237 6 R C 1.040 177.337 176.300 -0.004 0.000 1.137 6 R CA 1.531 57.635 56.100 0.007 0.000 0.951 6 R CB -0.761 29.565 30.300 0.042 0.000 0.851 6 R HN 0.358 nan 8.270 nan 0.000 0.434 10 I N 2.172 122.703 120.570 -0.064 0.000 2.163 10 I HA -0.242 3.928 4.170 -0.000 0.000 0.243 10 I C 2.720 178.761 176.117 -0.127 0.000 1.085 10 I CA 1.204 62.487 61.300 -0.029 0.000 1.347 10 I CB -0.312 37.747 38.000 0.099 0.000 1.044 10 I HN 0.136 nan 8.210 nan 0.000 0.408 11 L N 1.436 122.517 121.223 -0.236 0.000 1.990 11 L HA -0.289 4.051 4.340 -0.000 0.000 0.213 11 L C 2.282 179.036 176.870 -0.194 0.000 1.072 11 L CA 2.232 56.889 54.840 -0.305 0.000 0.755 11 L CB -1.016 40.873 42.059 -0.284 0.000 0.889 11 L HN 0.307 nan 8.230 nan 0.000 0.432 12 N N -0.581 117.957 118.700 -0.271 0.000 2.043 12 N HA -0.209 4.531 4.740 -0.000 0.000 0.193 12 N C 1.313 176.674 175.510 -0.248 0.000 1.037 12 N CA 1.112 53.894 53.050 -0.446 0.000 0.851 12 N CB -0.153 37.932 38.487 -0.670 0.000 1.027 12 N HN 0.299 nan 8.380 nan 0.000 0.422 16 R N 0.697 121.177 120.500 -0.034 0.000 2.200 16 R HA -0.066 4.274 4.340 -0.000 0.000 0.234 16 R C 1.780 178.120 176.300 0.066 0.000 1.127 16 R CA 1.747 57.854 56.100 0.012 0.000 0.989 16 R CB -0.735 29.552 30.300 -0.022 0.000 0.869 16 R HN 0.421 nan 8.270 nan 0.000 0.459 17 K N -0.470 119.940 120.400 0.018 0.000 2.167 17 K HA 0.011 4.331 4.320 -0.000 0.000 0.203 17 K C 2.335 178.932 176.600 -0.006 0.000 1.052 17 K CA 1.308 57.601 56.287 0.010 0.000 0.956 17 K CB 0.042 32.539 32.500 -0.005 0.000 0.735 17 K HN 0.361 nan 8.250 nan 0.000 0.451 18 S N 0.140 115.823 115.700 -0.028 0.000 2.470 18 S HA -0.087 4.383 4.470 -0.000 0.000 0.225 18 S C 1.722 176.292 174.600 -0.050 0.000 1.006 18 S CA 0.280 58.441 58.200 -0.064 0.000 0.934 18 S CB -0.150 62.972 63.200 -0.129 0.000 0.778 18 S HN 0.362 nan 8.310 nan 0.000 0.517 19 Y N 2.840 123.063 120.300 -0.127 0.000 2.109 19 Y HA -0.150 4.400 4.550 -0.000 0.000 0.285 19 Y C 2.683 178.536 175.900 -0.077 0.000 1.131 19 Y CA 2.504 60.531 58.100 -0.122 0.000 1.121 19 Y CB -1.228 37.161 38.460 -0.118 0.000 0.987 19 Y HN 0.408 nan 8.280 nan 0.000 0.495 20 T N -0.982 113.523 114.554 -0.083 0.000 2.759 20 T HA -0.223 4.127 4.350 -0.000 0.000 0.269 20 T C 2.086 176.689 174.700 -0.162 0.000 1.042 20 T CA 1.472 63.480 62.100 -0.153 0.000 1.140 20 T CB -1.188 67.682 68.868 0.003 0.000 0.864 20 T HN 0.422 nan 8.240 nan 0.000 0.455 21 A N 1.812 124.567 122.820 -0.108 0.000 1.908 21 A HA 0.081 4.401 4.320 -0.000 0.000 0.218 21 A C 2.447 179.966 177.584 -0.109 0.000 1.181 21 A CA 1.466 53.452 52.037 -0.085 0.000 0.627 21 A CB -0.866 18.100 19.000 -0.058 0.000 0.818 21 A HN 0.610 nan 8.150 nan 0.000 0.445 22 I N -1.002 119.476 120.570 -0.154 0.000 2.361 22 I HA -0.239 3.931 4.170 -0.000 0.000 0.251 22 I C 2.548 178.568 176.117 -0.162 0.000 1.133 22 I CA 1.183 62.398 61.300 -0.141 0.000 1.413 22 I CB -0.404 37.501 38.000 -0.158 0.000 1.073 22 I HN 0.334 nan 8.210 nan 0.000 0.424 23 R N 0.577 120.930 120.500 -0.244 0.000 2.235 23 R HA -0.084 4.256 4.340 -0.000 0.000 0.213 23 R C 0.111 176.344 176.300 -0.112 0.000 1.059 23 R CA 0.775 56.756 56.100 -0.198 0.000 0.997 23 R CB -0.085 30.062 30.300 -0.256 0.000 0.884 23 R HN 0.317 nan 8.270 nan 0.000 0.462 24 D N -0.199 120.143 120.400 -0.095 0.000 2.738 24 D HA 0.120 4.760 4.640 -0.000 0.000 0.246 24 D C 0.654 176.928 176.300 -0.043 0.000 1.270 24 D CA 0.272 54.237 54.000 -0.059 0.000 0.833 24 D CB 1.062 41.832 40.800 -0.051 0.000 1.040 24 D HN 0.359 nan 8.370 nan 0.000 0.487 25 E N -0.206 119.968 120.200 -0.043 0.000 2.436 25 E HA 0.037 4.387 4.350 -0.000 0.000 0.167 25 E C 1.039 177.622 176.600 -0.027 0.000 0.898 25 E CA -0.069 56.314 56.400 -0.027 0.000 1.354 25 E CB -1.003 28.685 29.700 -0.019 0.000 1.442 25 E HN 0.146 nan 8.360 nan 0.000 0.671 26 L N -0.179 121.021 121.223 -0.039 0.000 2.418 26 L HA 0.441 4.781 4.340 -0.000 0.000 0.218 26 L C 2.195 179.043 176.870 -0.036 0.000 1.125 26 L CA 2.724 57.542 54.840 -0.037 0.000 0.835 26 L CB 0.341 42.373 42.059 -0.045 0.000 0.953 26 L HN 0.350 nan 8.230 nan 0.000 0.454 27 E N 0.053 120.232 120.200 -0.034 0.000 2.318 27 E HA 0.083 4.433 4.350 -0.000 0.000 0.193 27 E C 1.503 178.089 176.600 -0.024 0.000 0.998 27 E CA 1.164 57.546 56.400 -0.030 0.000 0.859 27 E CB -1.161 28.522 29.700 -0.028 0.000 0.812 27 E HN 0.733 nan 8.360 nan 0.000 0.492 28 D N -0.953 119.435 120.400 -0.021 0.000 2.296 28 D HA 0.582 5.222 4.640 -0.000 0.000 0.248 28 D C 1.011 177.301 176.300 -0.016 0.000 1.162 28 D CA 1.817 55.808 54.000 -0.015 0.000 0.956 28 D CB -0.246 40.548 40.800 -0.011 0.000 1.011 28 D HN 1.169 nan 8.370 nan 0.000 0.404 29 V N -1.866 118.040 119.914 -0.012 0.000 2.663 29 V HA 0.690 4.810 4.120 -0.000 0.000 0.286 29 V C -0.833 175.252 176.094 -0.016 0.000 1.085 29 V CA 0.017 62.307 62.300 -0.016 0.000 0.916 29 V CB 1.426 33.240 31.823 -0.016 0.000 1.039 29 V HN 1.535 nan 8.190 nan 0.000 0.453 30 A N 5.449 128.251 122.820 -0.031 0.000 2.601 30 A HA 0.696 5.016 4.320 -0.000 0.000 0.292 30 A C -2.644 174.888 177.584 -0.087 0.000 1.284 30 A CA -0.338 51.669 52.037 -0.050 0.000 0.893 30 A CB 1.052 20.038 19.000 -0.025 0.000 1.440 30 A HN 0.478 nan 8.150 nan 0.000 0.510 31 P HA -0.085 nan 4.420 nan 0.000 0.220 31 P C 0.842 178.020 177.300 -0.204 0.000 1.148 31 P CA 1.494 64.521 63.100 -0.121 0.000 0.803 31 P CB 0.314 31.940 31.700 -0.123 0.000 0.782 32 D N -1.054 119.197 120.400 -0.249 0.000 2.116 32 D HA -0.189 4.451 4.640 -0.000 0.000 0.193 32 D C 1.701 177.649 176.300 -0.585 0.000 0.998 32 D CA 1.076 54.794 54.000 -0.470 0.000 0.836 32 D CB -0.619 40.005 40.800 -0.292 0.000 0.951 32 D HN 0.050 nan 8.370 nan 0.000 0.449 33 L N 0.099 121.212 121.223 -0.183 0.000 2.131 33 L HA 0.153 4.493 4.340 -0.000 0.000 0.206 33 L C 1.928 178.828 176.870 0.050 0.000 1.087 33 L CA 1.330 56.187 54.840 0.030 0.000 0.767 33 L CB -0.564 41.550 42.059 0.092 0.000 0.917 33 L HN 0.002 nan 8.230 nan 0.000 0.441 34 A N -0.597 122.226 122.820 0.004 0.000 2.067 34 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 34 A C 2.471 180.123 177.584 0.114 0.000 1.158 34 A CA 1.409 53.480 52.037 0.056 0.000 0.661 34 A CB -0.569 18.445 19.000 0.023 0.000 0.801 34 A HN 0.484 nan 8.150 nan 0.000 0.452 35 R N -1.339 119.161 120.500 0.000 0.000 2.055 35 R HA -0.072 4.268 4.340 -0.000 0.000 0.228 35 R C 1.681 178.097 176.300 0.194 0.000 1.143 35 R CA 1.582 57.708 56.100 0.044 0.000 0.945 35 R CB -0.387 29.725 30.300 -0.314 0.000 0.841 35 R HN 0.444 nan 8.270 nan 0.000 0.429 36 F N 0.209 120.260 119.950 0.167 0.000 2.192 36 F HA -0.200 4.327 4.527 -0.000 0.000 0.301 36 F C 2.319 178.269 175.800 0.250 0.000 1.079 36 F CA 1.050 59.163 58.000 0.187 0.000 1.303 36 F CB -1.075 37.990 39.000 0.108 0.000 1.024 36 F HN -0.024 nan 8.300 nan 0.000 0.494 37 V N -0.160 119.987 119.914 0.388 0.000 2.453 37 V HA -0.099 4.021 4.120 -0.000 0.000 0.247 37 V C 2.277 178.586 176.094 0.358 0.000 1.048 37 V CA 1.704 64.211 62.300 0.345 0.000 1.049 37 V CB -0.615 31.372 31.823 0.272 0.000 0.672 37 V HN 0.215 nan 8.190 nan 0.000 0.457 38 A N -0.343 122.649 122.820 0.286 0.000 1.854 38 A HA -0.146 4.174 4.320 -0.000 0.000 0.214 38 A C 2.107 179.833 177.584 0.236 0.000 1.192 38 A CA 1.723 53.871 52.037 0.185 0.000 0.611 38 A CB -0.611 18.397 19.000 0.013 0.000 0.832 38 A HN 0.667 nan 8.150 nan 0.000 0.442 39 E N -1.761 118.643 120.200 0.339 0.000 2.028 39 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 39 E C 1.797 178.594 176.600 0.328 0.000 0.988 39 E CA 1.485 58.094 56.400 0.348 0.000 0.799 39 E CB -0.185 29.768 29.700 0.421 0.000 0.755 39 E HN 0.678 nan 8.360 nan 0.000 0.447 40 F N 0.604 120.685 119.950 0.218 0.000 2.298 40 F HA 0.225 4.752 4.527 0.000 0.000 0.282 40 F C 2.150 178.009 175.800 0.099 0.000 1.045 40 F CA 0.950 59.031 58.000 0.135 0.000 1.280 40 F CB -0.451 38.603 39.000 0.089 0.000 1.114 40 F HN -0.082 nan 8.300 nan 0.000 0.546 41 A N -0.311 122.575 122.820 0.109 0.000 1.883 41 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 41 A C 1.912 179.336 177.584 -0.266 0.000 1.186 41 A CA 2.242 54.208 52.037 -0.118 0.000 0.624 41 A CB -1.362 17.649 19.000 0.019 0.000 0.822 41 A HN 0.583 nan 8.150 nan 0.000 0.444 42 Y N -1.275 119.037 120.300 0.021 0.000 2.314 42 Y HA 0.246 4.796 4.550 -0.000 0.000 0.294 42 Y C 2.608 178.565 175.900 0.096 0.000 1.139 42 Y CA 0.652 58.793 58.100 0.068 0.000 1.162 42 Y CB -0.443 38.029 38.460 0.020 0.000 1.121 42 Y HN 0.303 nan 8.280 nan 0.000 0.529 43 G N -1.194 107.730 108.800 0.206 0.000 3.124 43 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.212 43 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.212 43 G C 0.490 175.421 174.900 0.051 0.000 1.181 43 G CA 0.582 45.758 45.100 0.125 0.000 0.803 43 G HN 0.240 nan 8.290 nan 0.000 0.529 44 D N -1.174 119.208 120.400 -0.029 0.000 2.526 44 D HA 0.019 4.659 4.640 -0.000 0.000 0.293 44 D C 2.521 178.699 176.300 -0.204 0.000 1.081 44 D CA 0.997 54.930 54.000 -0.113 0.000 0.924 44 D CB 0.682 41.384 40.800 -0.163 0.000 1.498 44 D HN 0.170 nan 8.370 nan 0.000 0.497 45 V N -1.143 118.595 119.914 -0.293 0.000 3.151 45 V HA 0.190 4.310 4.120 -0.000 0.000 0.241 45 V C 2.029 178.050 176.094 -0.123 0.000 1.173 45 V CA 0.286 62.428 62.300 -0.263 0.000 1.154 45 V CB -0.494 31.073 31.823 -0.427 0.000 0.898 45 V HN 0.101 nan 8.190 nan 0.000 0.473 46 Y N 3.345 123.516 120.300 -0.216 0.000 2.263 46 Y HA -0.002 4.548 4.550 -0.000 0.000 0.292 46 Y C 2.616 178.483 175.900 -0.055 0.000 1.130 46 Y CA 1.779 59.792 58.100 -0.146 0.000 1.179 46 Y CB -0.235 38.110 38.460 -0.191 0.000 0.998 46 Y HN 0.475 nan 8.280 nan 0.000 0.532 47 S N 0.540 116.199 115.700 -0.068 0.000 2.603 47 S HA 0.044 4.514 4.470 -0.000 0.000 0.229 47 S C 0.639 175.157 174.600 -0.137 0.000 0.972 47 S CA -0.280 57.849 58.200 -0.118 0.000 0.935 47 S CB -0.605 62.600 63.200 0.008 0.000 0.769 47 S HN 0.309 nan 8.310 nan 0.000 0.536 48 R N 0.660 121.075 120.500 -0.142 0.000 2.490 48 R HA 0.454 4.794 4.340 -0.000 0.000 0.280 48 R C 0.626 176.844 176.300 -0.135 0.000 1.077 48 R CA 0.291 56.324 56.100 -0.111 0.000 1.065 48 R CB 0.469 30.712 30.300 -0.095 0.000 1.003 48 R HN 0.310 nan 8.270 nan 0.000 0.470 49 G N 1.175 109.915 108.800 -0.100 0.000 4.757 49 G HA2 0.228 4.188 3.960 -0.000 0.000 0.303 49 G HA3 0.228 4.188 3.960 -0.000 0.000 0.303 49 G C 0.493 175.350 174.900 -0.071 0.000 1.318 49 G CA -0.406 44.635 45.100 -0.098 0.000 1.020 49 G HN 0.412 nan 8.290 nan 0.000 0.589 50 V N -0.113 119.762 119.914 -0.066 0.000 3.235 50 V HA 0.203 4.323 4.120 -0.000 0.000 0.259 50 V C 0.577 176.642 176.094 -0.049 0.000 1.133 50 V CA 0.681 62.951 62.300 -0.049 0.000 1.128 50 V CB -0.017 31.780 31.823 -0.043 0.000 0.757 50 V HN 0.267 nan 8.190 nan 0.000 0.469 51 L N 0.778 121.965 121.223 -0.060 0.000 2.346 51 L HA 0.494 4.834 4.340 -0.000 0.000 0.276 51 L C 0.394 177.230 176.870 -0.058 0.000 1.006 51 L CA -0.137 54.671 54.840 -0.052 0.000 0.817 51 L CB 0.793 42.822 42.059 -0.050 0.000 1.272 51 L HN 0.270 nan 8.230 nan 0.000 0.421 52 D N 1.675 122.051 120.400 -0.041 0.000 2.563 52 D HA -0.020 4.620 4.640 -0.000 0.000 0.229 52 D C 1.189 177.463 176.300 -0.043 0.000 1.159 52 D CA 0.454 54.432 54.000 -0.036 0.000 0.869 52 D CB 0.354 41.142 40.800 -0.021 0.000 1.203 52 D HN 0.717 nan 8.370 nan 0.000 0.478 53 L N 0.615 121.812 121.223 -0.044 0.000 2.042 53 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 53 L C 2.549 179.426 176.870 0.011 0.000 1.076 53 L CA 2.220 57.034 54.840 -0.043 0.000 0.749 53 L CB -0.491 41.550 42.059 -0.029 0.000 0.893 53 L HN 0.648 nan 8.230 nan 0.000 0.432 54 K N -1.387 119.023 120.400 0.017 0.000 2.009 54 K HA -0.150 4.170 4.320 -0.000 0.000 0.210 54 K C 1.932 178.553 176.600 0.036 0.000 1.049 54 K CA 1.981 58.288 56.287 0.035 0.000 0.929 54 K CB -0.893 31.620 32.500 0.023 0.000 0.714 54 K HN 0.309 nan 8.250 nan 0.000 0.440 55 T N 1.130 115.693 114.554 0.015 0.000 2.665 55 T HA -0.203 4.147 4.350 -0.000 0.000 0.268 55 T C 1.871 176.582 174.700 0.018 0.000 1.035 55 T CA 1.703 63.808 62.100 0.009 0.000 1.151 55 T CB -0.215 68.648 68.868 -0.008 0.000 0.862 55 T HN 0.271 nan 8.240 nan 0.000 0.438 56 R N 0.642 121.152 120.500 0.016 0.000 2.241 56 R HA -0.063 4.277 4.340 -0.000 0.000 0.224 56 R C 2.075 178.445 176.300 0.117 0.000 1.101 56 R CA 1.040 57.163 56.100 0.039 0.000 0.995 56 R CB 0.053 30.342 30.300 -0.019 0.000 0.870 56 R HN 0.255 nan 8.270 nan 0.000 0.463 57 E N -0.321 119.951 120.200 0.121 0.000 2.216 57 E HA -0.036 4.314 4.350 -0.000 0.000 0.192 57 E C 1.663 178.316 176.600 0.088 0.000 0.973 57 E CA 0.330 56.819 56.400 0.148 0.000 0.851 57 E CB 0.231 30.030 29.700 0.165 0.000 0.804 57 E HN 0.239 nan 8.360 nan 0.000 0.477 58 L N 0.624 121.882 121.223 0.058 0.000 2.109 58 L HA -0.043 4.297 4.340 -0.000 0.000 0.207 58 L C 2.453 179.330 176.870 0.012 0.000 1.086 58 L CA 1.017 55.879 54.840 0.037 0.000 0.760 58 L CB -1.460 40.615 42.059 0.027 0.000 0.910 58 L HN 0.129 nan 8.230 nan 0.000 0.437 59 L N -0.592 120.633 121.223 0.004 0.000 2.012 59 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 59 L C 2.526 179.373 176.870 -0.039 0.000 1.073 59 L CA 1.599 56.428 54.840 -0.019 0.000 0.748 59 L CB -1.061 40.987 42.059 -0.019 0.000 0.891 59 L HN 0.247 nan 8.230 nan 0.000 0.431 60 T N 0.364 114.892 114.554 -0.044 0.000 2.737 60 T HA -0.193 4.157 4.350 -0.000 0.000 0.269 60 T C 1.913 176.534 174.700 -0.131 0.000 1.040 60 T CA 1.335 63.358 62.100 -0.129 0.000 1.142 60 T CB -0.227 68.544 68.868 -0.161 0.000 0.861 60 T HN 0.222 nan 8.240 nan 0.000 0.456 61 L N 0.221 121.413 121.223 -0.052 0.000 2.240 61 L HA 0.070 4.410 4.340 -0.000 0.000 0.211 61 L C 2.913 179.767 176.870 -0.027 0.000 1.106 61 L CA 0.690 55.515 54.840 -0.026 0.000 0.793 61 L CB -0.553 41.518 42.059 0.019 0.000 0.927 61 L HN 0.238 nan 8.230 nan 0.000 0.446 62 A N 0.298 123.101 122.820 -0.028 0.000 1.872 62 A HA -0.075 4.245 4.320 -0.000 0.000 0.214 62 A C 2.570 180.135 177.584 -0.031 0.000 1.187 62 A CA 1.430 53.452 52.037 -0.024 0.000 0.614 62 A CB -0.623 18.359 19.000 -0.030 0.000 0.826 62 A HN 0.334 nan 8.150 nan 0.000 0.442 63 A N -0.032 122.760 122.820 -0.047 0.000 1.865 63 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 63 A C 2.158 179.714 177.584 -0.046 0.000 1.191 63 A CA 1.684 53.692 52.037 -0.049 0.000 0.623 63 A CB -0.800 18.160 19.000 -0.066 0.000 0.826 63 A HN 0.470 nan 8.150 nan 0.000 0.444 64 L N -0.755 120.429 121.223 -0.065 0.000 2.191 64 L HA -0.152 4.188 4.340 -0.000 0.000 0.212 64 L C 2.671 179.527 176.870 -0.024 0.000 1.103 64 L CA 1.575 56.385 54.840 -0.050 0.000 0.769 64 L CB -0.652 41.366 42.059 -0.068 0.000 0.908 64 L HN 0.362 nan 8.230 nan 0.000 0.438 65 T N -0.922 113.619 114.554 -0.021 0.000 2.821 65 T HA -0.106 4.244 4.350 -0.000 0.000 0.267 65 T C 1.945 176.641 174.700 -0.005 0.000 1.046 65 T CA 1.080 63.173 62.100 -0.012 0.000 1.139 65 T CB 0.012 68.873 68.868 -0.012 0.000 0.871 65 T HN 0.082 nan 8.240 nan 0.000 0.454 66 V N 1.334 121.245 119.914 -0.004 0.000 2.453 66 V HA 0.023 4.143 4.120 -0.000 0.000 0.247 66 V C 2.154 178.251 176.094 0.004 0.000 1.048 66 V CA 1.230 63.532 62.300 0.004 0.000 1.049 66 V CB -0.522 31.305 31.823 0.006 0.000 0.672 66 V HN 0.448 nan 8.190 nan 0.000 0.457 67 L N -0.584 120.637 121.223 -0.002 0.000 2.599 67 L HA 0.171 4.511 4.340 -0.000 0.000 0.230 67 L C 1.204 178.076 176.870 0.003 0.000 1.141 67 L CA 0.229 55.069 54.840 -0.000 0.000 0.877 67 L CB -0.378 41.678 42.059 -0.005 0.000 1.009 67 L HN 0.298 nan 8.230 nan 0.000 0.447 68 R N -0.492 120.009 120.500 0.002 0.000 3.627 68 R HA -0.189 4.151 4.340 -0.000 0.000 0.281 68 R C 0.453 176.756 176.300 0.005 0.000 1.140 68 R CA 0.475 56.578 56.100 0.004 0.000 0.761 68 R CB -2.079 28.226 30.300 0.007 0.000 1.181 68 R HN 0.354 nan 8.270 nan 0.000 0.472 69 A N 1.028 123.851 122.820 0.006 0.000 2.915 69 A HA 0.113 4.433 4.320 -0.000 0.000 0.292 69 A C 1.089 178.682 177.584 0.016 0.000 1.632 69 A CA -0.309 51.735 52.037 0.013 0.000 1.337 69 A CB 0.059 19.069 19.000 0.017 0.000 1.111 69 A HN 0.194 nan 8.150 nan 0.000 0.569 70 D N 1.763 122.169 120.400 0.010 0.000 2.182 70 D HA -0.196 4.444 4.640 -0.000 0.000 0.201 70 D C 1.173 177.480 176.300 0.012 0.000 0.986 70 D CA 1.893 55.896 54.000 0.006 0.000 0.847 70 D CB 0.120 40.920 40.800 0.000 0.000 0.942 70 D HN 0.790 nan 8.370 nan 0.000 0.467 71 D N 0.812 121.224 120.400 0.020 0.000 2.085 71 D HA -0.168 4.472 4.640 -0.000 0.000 0.199 71 D C 1.910 178.237 176.300 0.046 0.000 0.981 71 D CA 0.986 55.001 54.000 0.024 0.000 0.834 71 D CB -0.859 39.955 40.800 0.023 0.000 0.992 71 D HN 0.039 nan 8.370 nan 0.000 0.457 72 Q N -0.226 119.620 119.800 0.076 0.000 2.226 72 Q HA 0.061 4.401 4.340 -0.000 0.000 0.204 72 Q C 2.129 178.260 176.000 0.219 0.000 0.975 72 Q CA 0.245 56.146 55.803 0.164 0.000 0.866 72 Q CB -0.299 28.544 28.738 0.175 0.000 0.915 72 Q HN 0.270 nan 8.270 nan 0.000 0.440 73 L N 0.386 121.673 121.223 0.107 0.000 2.093 73 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 73 L C 1.524 178.427 176.870 0.054 0.000 1.085 73 L CA 1.778 56.663 54.840 0.076 0.000 0.755 73 L CB -0.253 41.817 42.059 0.019 0.000 0.904 73 L HN 0.266 nan 8.230 nan 0.000 0.435 74 K N -1.039 119.374 120.400 0.021 0.000 2.103 74 K HA -0.133 4.187 4.320 -0.000 0.000 0.204 74 K C 2.224 178.822 176.600 -0.003 0.000 1.052 74 K CA 1.353 57.633 56.287 -0.013 0.000 0.945 74 K CB -0.087 32.399 32.500 -0.023 0.000 0.722 74 K HN 0.179 nan 8.250 nan 0.000 0.443 75 S N 0.456 116.155 115.700 -0.003 0.000 2.368 75 S HA -0.154 4.316 4.470 -0.000 0.000 0.224 75 S C 1.816 176.342 174.600 -0.124 0.000 1.029 75 S CA 0.984 59.140 58.200 -0.074 0.000 0.988 75 S CB -0.199 62.928 63.200 -0.121 0.000 0.838 75 S HN 0.335 nan 8.310 nan 0.000 0.462 76 H N 0.046 119.124 119.070 0.014 0.000 2.529 76 H HA 0.113 4.669 4.556 -0.000 0.000 0.277 76 H C 2.155 177.501 175.328 0.031 0.000 0.999 76 H CA 1.132 57.195 56.048 0.024 0.000 1.256 76 H CB -0.033 29.741 29.762 0.020 0.000 1.402 76 H HN 0.295 nan 8.280 nan 0.000 0.566 77 V N 0.753 120.732 119.914 0.107 0.000 2.323 77 V HA -0.213 3.907 4.120 -0.000 0.000 0.244 77 V C 2.680 178.830 176.094 0.094 0.000 1.041 77 V CA 1.495 63.847 62.300 0.086 0.000 1.025 77 V CB -0.302 31.523 31.823 0.002 0.000 0.656 77 V HN 0.192 nan 8.190 nan 0.000 0.451 78 R N 1.091 121.622 120.500 0.053 0.000 2.094 78 R HA -0.163 4.177 4.340 -0.000 0.000 0.239 78 R C 2.136 178.462 176.300 0.044 0.000 1.137 78 R CA 2.069 58.196 56.100 0.046 0.000 0.943 78 R CB -1.157 29.145 30.300 0.004 0.000 0.850 78 R HN 0.492 nan 8.270 nan 0.000 0.433 79 G N -1.404 107.408 108.800 0.020 0.000 2.679 79 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.212 79 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.212 79 G C 1.217 176.169 174.900 0.087 0.000 1.137 79 G CA 0.558 45.677 45.100 0.032 0.000 0.787 79 G HN 0.477 nan 8.290 nan 0.000 0.534 80 A N 0.514 123.397 122.820 0.106 0.000 1.887 80 A HA 0.282 4.602 4.320 -0.000 0.000 0.212 80 A C 2.273 179.918 177.584 0.103 0.000 1.198 80 A CA 0.547 52.656 52.037 0.120 0.000 0.628 80 A CB -0.266 18.813 19.000 0.132 0.000 0.847 80 A HN 0.286 nan 8.150 nan 0.000 0.449 81 L N 0.130 121.419 121.223 0.110 0.000 2.083 81 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 81 L C 2.119 179.024 176.870 0.059 0.000 1.083 81 L CA 1.152 56.044 54.840 0.087 0.000 0.752 81 L CB -0.589 41.535 42.059 0.108 0.000 0.899 81 L HN 0.311 nan 8.230 nan 0.000 0.433 82 N N 0.237 118.972 118.700 0.058 0.000 2.223 82 N HA -0.113 4.627 4.740 -0.000 0.000 0.185 82 N C 1.635 177.174 175.510 0.048 0.000 1.016 82 N CA 1.331 54.407 53.050 0.043 0.000 0.863 82 N CB -0.204 38.304 38.487 0.034 0.000 0.983 82 N HN 0.300 nan 8.380 nan 0.000 0.429 83 A N -0.678 122.183 122.820 0.067 0.000 2.238 83 A HA 0.437 4.757 4.320 -0.000 0.000 0.208 83 A C 1.448 179.062 177.584 0.051 0.000 1.177 83 A CA 0.796 52.876 52.037 0.072 0.000 0.804 83 A CB -0.317 18.746 19.000 0.105 0.000 0.823 83 A HN 0.314 nan 8.150 nan 0.000 0.482 84 G N -2.121 106.703 108.800 0.041 0.000 2.176 84 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.232 84 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.232 84 G C 0.170 175.087 174.900 0.028 0.000 0.986 84 G CA -0.110 45.007 45.100 0.027 0.000 0.643 84 G HN 0.583 nan 8.290 nan 0.000 0.522 85 C N 3.035 122.361 119.300 0.044 0.000 2.627 85 C HA 0.603 5.063 4.460 -0.000 0.000 0.404 85 C C 1.637 176.647 174.990 0.033 0.000 1.340 85 C CA 0.059 59.105 59.018 0.046 0.000 1.758 85 C CB -0.344 27.439 27.740 0.071 0.000 2.501 85 C HN 0.976 nan 8.230 nan 0.000 0.588 86 S N 3.656 119.363 115.700 0.013 0.000 2.589 86 S HA 0.141 4.611 4.470 -0.000 0.000 0.265 86 S C 0.894 175.479 174.600 -0.025 0.000 1.342 86 S CA -0.260 57.928 58.200 -0.021 0.000 1.005 86 S CB 0.654 63.840 63.200 -0.024 0.000 0.909 86 S HN 0.768 nan 8.310 nan 0.000 0.555 87 K N 0.948 121.272 120.400 -0.127 0.000 2.148 87 K HA -0.074 4.246 4.320 -0.000 0.000 0.204 87 K C 2.388 178.975 176.600 -0.023 0.000 1.050 87 K CA 1.511 57.678 56.287 -0.201 0.000 0.942 87 K CB -1.063 31.046 32.500 -0.652 0.000 0.724 87 K HN 0.875 nan 8.250 nan 0.000 0.446 88 D N 1.653 122.034 120.400 -0.032 0.000 2.104 88 D HA -0.209 4.431 4.640 -0.000 0.000 0.194 88 D C 1.765 178.088 176.300 0.039 0.000 0.994 88 D CA 1.540 55.545 54.000 0.008 0.000 0.830 88 D CB -0.408 40.389 40.800 -0.005 0.000 0.959 88 D HN 0.414 nan 8.370 nan 0.000 0.452 89 E N -0.418 119.804 120.200 0.037 0.000 2.077 89 E HA -0.087 4.263 4.350 -0.000 0.000 0.193 89 E C 2.350 178.994 176.600 0.073 0.000 0.989 89 E CA 0.766 57.194 56.400 0.047 0.000 0.800 89 E CB 0.008 29.731 29.700 0.040 0.000 0.746 89 E HN 0.498 nan 8.360 nan 0.000 0.452 90 I N 1.118 121.759 120.570 0.118 0.000 2.179 90 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 90 I C 2.297 178.486 176.117 0.120 0.000 1.088 90 I CA 1.141 62.529 61.300 0.147 0.000 1.357 90 I CB -0.886 37.277 38.000 0.272 0.000 1.051 90 I HN 0.175 nan 8.210 nan 0.000 0.409 91 I N 0.649 121.307 120.570 0.148 0.000 2.315 91 I HA -0.195 3.975 4.170 -0.000 0.000 0.248 91 I C 2.516 178.667 176.117 0.058 0.000 1.117 91 I CA 1.133 62.497 61.300 0.107 0.000 1.404 91 I CB -1.066 37.013 38.000 0.133 0.000 1.071 91 I HN 0.256 nan 8.210 nan 0.000 0.419 92 E N 0.854 121.085 120.200 0.053 0.000 2.077 92 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 92 E C 1.314 177.929 176.600 0.025 0.000 0.989 92 E CA 0.619 57.039 56.400 0.033 0.000 0.800 92 E CB -0.568 29.150 29.700 0.030 0.000 0.746 92 E HN 0.440 nan 8.360 nan 0.000 0.452 99 V N -0.645 119.108 119.914 -0.267 0.000 2.500 99 V HA -0.070 4.050 4.120 -0.000 0.000 0.243 99 V C 2.048 177.855 176.094 -0.479 0.000 1.039 99 V CA 2.026 64.093 62.300 -0.389 0.000 1.053 99 V CB -0.736 30.767 31.823 -0.533 0.000 0.695 99 V HN 0.628 nan 8.190 nan 0.000 0.463 100 Y N -0.293 119.985 120.300 -0.037 0.000 2.523 100 Y HA 0.410 4.960 4.550 -0.000 0.000 0.279 100 Y C 1.935 177.827 175.900 -0.014 0.000 1.139 100 Y CA 0.789 58.878 58.100 -0.019 0.000 1.296 100 Y CB -0.009 38.439 38.460 -0.020 0.000 1.045 100 Y HN 0.221 nan 8.280 nan 0.000 0.538 101 A N -0.787 122.073 122.820 0.068 0.000 2.498 101 A HA 0.605 4.925 4.320 -0.000 0.000 0.238 101 A C 0.979 178.578 177.584 0.025 0.000 1.225 101 A CA 0.412 52.478 52.037 0.047 0.000 0.978 101 A CB -0.028 19.000 19.000 0.046 0.000 1.142 101 A HN 0.350 nan 8.150 nan 0.000 0.552 102 G N -1.411 107.390 108.800 0.002 0.000 2.697 102 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.686 102 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.686 102 G C 0.052 174.974 174.900 0.037 0.000 1.179 102 G CA -0.307 44.824 45.100 0.051 0.000 0.765 102 G HN 0.281 nan 8.290 nan 0.000 0.649 103 F N 1.666 121.609 119.950 -0.011 0.000 2.087 103 F HA -0.030 4.497 4.527 -0.000 0.000 0.299 103 F C 0.751 176.551 175.800 -0.001 0.000 1.100 103 F CA 2.866 60.862 58.000 -0.006 0.000 1.226 103 F CB -1.110 37.885 39.000 -0.009 0.000 0.983 103 F HN 0.427 nan 8.300 nan 0.000 0.479 104 P HA -0.166 nan 4.420 nan 0.000 0.221 104 P C 1.243 178.573 177.300 0.050 0.000 1.145 104 P CA 1.927 65.085 63.100 0.096 0.000 0.795 104 P CB -0.200 31.545 31.700 0.075 0.000 0.775 105 A N -0.448 122.391 122.820 0.031 0.000 1.930 105 A HA 0.093 4.413 4.320 -0.000 0.000 0.215 105 A C 2.211 179.789 177.584 -0.009 0.000 1.176 105 A CA 1.548 53.590 52.037 0.009 0.000 0.632 105 A CB -1.306 17.698 19.000 0.005 0.000 0.819 105 A HN 0.186 nan 8.150 nan 0.000 0.445 106 A N 0.302 123.102 122.820 -0.034 0.000 1.832 106 A HA 0.010 4.330 4.320 -0.000 0.000 0.214 106 A C 2.056 179.627 177.584 -0.022 0.000 1.204 106 A CA 1.304 53.309 52.037 -0.054 0.000 0.606 106 A CB -0.750 18.170 19.000 -0.134 0.000 0.849 106 A HN 0.415 nan 8.150 nan 0.000 0.445 107 I N 0.502 121.075 120.570 0.005 0.000 2.143 107 I HA -0.392 3.778 4.170 -0.000 0.000 0.245 107 I C 2.585 178.711 176.117 0.015 0.000 1.068 107 I CA 1.966 63.285 61.300 0.032 0.000 1.326 107 I CB -0.568 37.476 38.000 0.073 0.000 1.028 107 I HN 0.587 nan 8.210 nan 0.000 0.412 108 N N 0.935 119.644 118.700 0.014 0.000 2.043 108 N HA -0.225 4.515 4.740 -0.000 0.000 0.193 108 N C 1.957 177.460 175.510 -0.011 0.000 1.037 108 N CA 1.769 54.822 53.050 0.004 0.000 0.851 108 N CB 0.015 38.507 38.487 0.008 0.000 1.027 108 N HN 0.377 nan 8.380 nan 0.000 0.422 109 A N 0.965 123.775 122.820 -0.017 0.000 1.877 109 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 109 A C 2.522 180.076 177.584 -0.050 0.000 1.186 109 A CA 1.230 53.248 52.037 -0.030 0.000 0.620 109 A CB -0.948 18.036 19.000 -0.026 0.000 0.822 109 A HN 0.221 nan 8.150 nan 0.000 0.443 110 V N 0.319 120.210 119.914 -0.038 0.000 2.282 110 V HA -0.290 3.830 4.120 -0.000 0.000 0.249 110 V C 2.584 178.640 176.094 -0.063 0.000 1.057 110 V CA 2.148 64.422 62.300 -0.044 0.000 1.032 110 V CB -0.655 31.163 31.823 -0.009 0.000 0.645 110 V HN 0.598 nan 8.190 nan 0.000 0.447 111 L N -0.389 120.812 121.223 -0.037 0.000 2.127 111 L HA -0.204 4.136 4.340 -0.000 0.000 0.211 111 L C 2.610 179.442 176.870 -0.064 0.000 1.089 111 L CA 1.499 56.318 54.840 -0.036 0.000 0.757 111 L CB -0.751 41.299 42.059 -0.014 0.000 0.899 111 L HN 0.416 nan 8.230 nan 0.000 0.434 112 A N -0.064 122.711 122.820 -0.075 0.000 1.897 112 A HA -0.077 4.243 4.320 -0.000 0.000 0.215 112 A C 2.566 180.050 177.584 -0.168 0.000 1.181 112 A CA 1.399 53.383 52.037 -0.089 0.000 0.620 112 A CB -0.581 18.380 19.000 -0.065 0.000 0.821 112 A HN 0.369 nan 8.150 nan 0.000 0.443 113 A N 0.047 122.723 122.820 -0.240 0.000 1.908 113 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 113 A C 2.126 179.318 177.584 -0.653 0.000 1.181 113 A CA 2.139 53.866 52.037 -0.516 0.000 0.627 113 A CB -0.541 18.143 19.000 -0.525 0.000 0.818 113 A HN 0.563 nan 8.150 nan 0.000 0.445 114 K N -0.422 119.782 120.400 -0.327 0.000 2.020 114 K HA -0.236 4.084 4.320 -0.000 0.000 0.212 114 K C 1.863 178.408 176.600 -0.091 0.000 1.050 114 K CA 1.798 58.000 56.287 -0.141 0.000 0.929 114 K CB -0.189 32.291 32.500 -0.033 0.000 0.714 114 K HN 0.447 nan 8.250 nan 0.000 0.443 115 E N 0.335 120.480 120.200 -0.092 0.000 2.130 115 E HA -0.177 4.173 4.350 -0.000 0.000 0.196 115 E C 2.125 178.703 176.600 -0.038 0.000 0.998 115 E CA 1.241 57.614 56.400 -0.045 0.000 0.806 115 E CB -0.300 29.374 29.700 -0.043 0.000 0.738 115 E HN 0.219 nan 8.360 nan 0.000 0.459 116 V N 0.801 120.652 119.914 -0.106 0.000 2.453 116 V HA -0.167 3.953 4.120 -0.000 0.000 0.247 116 V C 1.889 178.051 176.094 0.112 0.000 1.048 116 V CA 1.115 63.387 62.300 -0.047 0.000 1.049 116 V CB -0.565 31.189 31.823 -0.114 0.000 0.672 116 V HN 0.090 nan 8.190 nan 0.000 0.457 117 F N 0.523 120.480 119.950 0.012 0.000 2.722 117 F HA 0.010 4.537 4.527 0.000 0.000 0.298 117 F C 1.282 177.087 175.800 0.009 0.000 1.175 117 F CA 0.495 58.501 58.000 0.010 0.000 1.462 117 F CB -1.303 37.703 39.000 0.011 0.000 1.111 117 F HN 0.081 nan 8.300 nan 0.000 0.592 118 T N 1.030 115.690 114.554 0.177 0.000 3.332 118 T HA 0.210 4.560 4.350 -0.000 0.000 0.385 118 T C 0.325 175.067 174.700 0.070 0.000 1.695 118 T CA -0.442 61.720 62.100 0.103 0.000 1.397 118 T CB 0.164 69.077 68.868 0.075 0.000 1.100 118 T HN 0.137 nan 8.240 nan 0.000 0.669 119 E N 0.000 120.241 120.200 0.069 0.000 2.725 119 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 119 E CA 0.000 56.428 56.400 0.047 0.000 0.976 119 E CB 0.000 29.726 29.700 0.044 0.000 0.812 119 E HN 0.000 nan 8.360 nan 0.000 0.440