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 3ofb_1_N DATA FIRST_RESID 1 DATA SEQUENCE AKQSMKAREV KRVALADKYF AKRAELKAII SDVNXXXXXR WNAVLKLQTL DATA SEQUENCE PRDSSPSRQR NRCRQTGRPH GFLRKFGLSR IKVREAAMRG EIPGLKKASW 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.555 177.584 -0.048 0.000 1.274 1 A CA 0.000 52.005 52.037 -0.053 0.000 0.836 1 A CB 0.000 18.977 19.000 -0.038 0.000 0.831 2 K N -0.266 120.112 120.400 -0.037 0.000 5.829 2 K HA -0.211 4.109 4.320 0.000 0.000 0.459 2 K C 0.342 176.925 176.600 -0.029 0.000 1.139 2 K CA 0.829 57.098 56.287 -0.031 0.000 1.349 2 K CB -0.684 31.796 32.500 -0.032 0.000 1.801 2 K HN 0.524 nan 8.250 nan 0.000 0.385 3 Q N 0.623 120.409 119.800 -0.024 0.000 2.181 3 Q HA -0.167 4.173 4.340 0.000 0.000 0.205 3 Q C 1.936 177.924 176.000 -0.020 0.000 0.980 3 Q CA 2.209 57.999 55.803 -0.022 0.000 0.862 3 Q CB 0.045 28.773 28.738 -0.016 0.000 0.905 3 Q HN 0.798 nan 8.270 nan 0.000 0.429 4 S N -1.053 114.637 115.700 -0.018 0.000 2.399 4 S HA -0.145 4.325 4.470 0.000 0.000 0.231 4 S C 1.783 176.371 174.600 -0.019 0.000 1.022 4 S CA 1.073 59.264 58.200 -0.016 0.000 0.983 4 S CB -0.143 63.049 63.200 -0.014 0.000 0.803 4 S HN 0.198 nan 8.310 nan 0.000 0.480 5 M N 1.681 121.266 119.600 -0.024 0.000 2.160 5 M HA 0.131 4.611 4.480 0.000 0.000 0.264 5 M C 2.351 178.631 176.300 -0.033 0.000 1.073 5 M CA 1.346 56.629 55.300 -0.029 0.000 1.142 5 M CB -1.051 31.528 32.600 -0.035 0.000 1.358 5 M HN 0.415 nan 8.290 nan 0.000 0.422 6 K N 0.306 120.684 120.400 -0.037 0.000 2.281 6 K HA -0.108 4.212 4.320 0.000 0.000 0.203 6 K C 1.786 178.368 176.600 -0.030 0.000 1.046 6 K CA 1.236 57.499 56.287 -0.040 0.000 0.938 6 K CB 0.106 32.582 32.500 -0.040 0.000 0.737 6 K HN 0.228 nan 8.250 nan 0.000 0.458 7 A N 1.571 124.377 122.820 -0.023 0.000 1.855 7 A HA -0.165 4.155 4.320 0.000 0.000 0.215 7 A C 2.143 179.718 177.584 -0.015 0.000 1.191 7 A CA 1.296 53.323 52.037 -0.016 0.000 0.613 7 A CB -0.589 18.404 19.000 -0.012 0.000 0.829 7 A HN 0.311 nan 8.150 nan 0.000 0.442 8 R N 0.064 120.554 120.500 -0.017 0.000 2.127 8 R HA -0.167 4.173 4.340 0.000 0.000 0.238 8 R C 1.695 177.984 176.300 -0.019 0.000 1.134 8 R CA 1.824 57.914 56.100 -0.016 0.000 0.975 8 R CB -0.220 30.070 30.300 -0.017 0.000 0.865 8 R HN 0.736 nan 8.270 nan 0.000 0.447 9 E N -0.562 119.622 120.200 -0.025 0.000 2.299 9 E HA -0.054 4.296 4.350 0.000 0.000 0.193 9 E C 1.908 178.493 176.600 -0.026 0.000 0.998 9 E CA 0.479 56.860 56.400 -0.031 0.000 0.851 9 E CB 0.283 29.956 29.700 -0.045 0.000 0.795 9 E HN 0.130 nan 8.360 nan 0.000 0.492 10 V N 1.986 121.888 119.914 -0.020 0.000 2.358 10 V HA -0.228 3.892 4.120 0.000 0.000 0.246 10 V C 2.372 178.465 176.094 -0.002 0.000 1.047 10 V CA 1.658 63.950 62.300 -0.013 0.000 1.035 10 V CB -0.319 31.498 31.823 -0.009 0.000 0.658 10 V HN 0.168 nan 8.190 nan 0.000 0.452 11 K N -0.121 120.279 120.400 -0.000 0.000 2.283 11 K HA -0.148 4.172 4.320 0.000 0.000 0.202 11 K C 2.324 178.929 176.600 0.009 0.000 1.048 11 K CA 1.067 57.360 56.287 0.009 0.000 0.948 11 K CB -0.014 32.489 32.500 0.006 0.000 0.742 11 K HN 0.366 nan 8.250 nan 0.000 0.458 12 R N -0.133 120.365 120.500 -0.003 0.000 2.066 12 R HA -0.070 4.270 4.340 0.000 0.000 0.232 12 R C 2.099 178.400 176.300 0.002 0.000 1.131 12 R CA 1.485 57.582 56.100 -0.006 0.000 0.955 12 R CB -0.102 30.187 30.300 -0.019 0.000 0.851 12 R HN 0.034 nan 8.270 nan 0.000 0.432 13 V N 0.537 120.447 119.914 -0.007 0.000 3.041 13 V HA -0.042 4.078 4.120 0.000 0.000 0.260 13 V C 2.098 178.208 176.094 0.026 0.000 1.105 13 V CA 1.351 63.646 62.300 -0.008 0.000 1.125 13 V CB -0.212 31.599 31.823 -0.020 0.000 0.730 13 V HN 0.344 nan 8.190 nan 0.000 0.479 14 A N 0.066 122.908 122.820 0.036 0.000 2.014 14 A HA 0.054 4.374 4.320 0.000 0.000 0.218 14 A C 1.842 179.490 177.584 0.106 0.000 1.163 14 A CA 1.071 53.143 52.037 0.059 0.000 0.652 14 A CB -0.306 18.722 19.000 0.047 0.000 0.808 14 A HN 0.533 nan 8.150 nan 0.000 0.449 15 L N -0.742 120.550 121.223 0.115 0.000 2.728 15 L HA 0.240 4.580 4.340 0.000 0.000 0.235 15 L C 1.414 178.479 176.870 0.325 0.000 1.197 15 L CA 0.216 55.169 54.840 0.189 0.000 0.992 15 L CB 0.138 42.216 42.059 0.031 0.000 1.263 15 L HN 0.343 nan 8.230 nan 0.000 0.484 16 A N -0.159 122.812 122.820 0.252 0.000 2.577 16 A HA 0.141 4.461 4.320 0.000 0.000 0.280 16 A C 0.830 178.587 177.584 0.288 0.000 1.331 16 A CA 0.050 52.242 52.037 0.257 0.000 0.935 16 A CB -0.249 18.719 19.000 -0.054 0.000 1.082 16 A HN 0.506 nan 8.150 nan 0.000 0.525 17 D N -1.680 118.908 120.400 0.314 0.000 2.001 17 D HA -0.067 4.573 4.640 0.000 0.000 0.337 17 D C 1.096 177.502 176.300 0.178 0.000 1.148 17 D CA 0.084 54.214 54.000 0.215 0.000 1.057 17 D CB -0.628 40.248 40.800 0.126 0.000 1.884 17 D HN 0.243 nan 8.370 nan 0.000 0.529 18 K N -0.270 120.241 120.400 0.185 0.000 2.360 18 K HA -0.061 4.259 4.320 0.000 0.000 0.201 18 K C 0.992 177.566 176.600 -0.044 0.000 1.046 18 K CA 1.314 57.651 56.287 0.083 0.000 0.940 18 K CB 0.084 32.660 32.500 0.128 0.000 0.748 18 K HN 0.258 nan 8.250 nan 0.000 0.465 19 Y N -1.918 118.387 120.300 0.008 0.000 2.736 19 Y HA 0.164 4.714 4.550 0.000 0.000 0.272 19 Y C 0.821 176.606 175.900 -0.192 0.000 1.118 19 Y CA -0.360 57.660 58.100 -0.133 0.000 1.248 19 Y CB 0.293 38.603 38.460 -0.250 0.000 1.437 19 Y HN -0.155 nan 8.280 nan 0.000 0.481 20 F N 0.885 120.940 119.950 0.174 0.000 2.811 20 F HA 0.350 4.877 4.527 0.000 0.000 0.292 20 F C 1.350 177.186 175.800 0.059 0.000 1.240 20 F CA -0.128 57.930 58.000 0.097 0.000 1.422 20 F CB -0.791 38.254 39.000 0.075 0.000 1.045 20 F HN 0.030 nan 8.300 nan 0.000 0.512 21 A N 0.856 123.758 122.820 0.137 0.000 3.789 21 A HA 0.039 4.359 4.320 0.000 0.000 0.163 21 A C 2.043 179.670 177.584 0.072 0.000 1.580 21 A CA 0.385 52.473 52.037 0.086 0.000 0.919 21 A CB -0.071 18.949 19.000 0.032 0.000 1.117 21 A HN 0.339 nan 8.150 nan 0.000 0.453 22 K N -0.375 120.046 120.400 0.035 0.000 2.366 22 K HA 0.029 4.349 4.320 0.000 0.000 0.198 22 K C 1.905 178.519 176.600 0.023 0.000 1.044 22 K CA 0.566 56.871 56.287 0.029 0.000 0.973 22 K CB -0.054 32.453 32.500 0.012 0.000 0.767 22 K HN 0.334 nan 8.250 nan 0.000 0.475 23 R N 0.152 120.655 120.500 0.004 0.000 2.307 23 R HA 0.044 4.384 4.340 0.000 0.000 0.199 23 R C 1.764 178.058 176.300 -0.010 0.000 1.000 23 R CA 0.548 56.636 56.100 -0.020 0.000 1.023 23 R CB 0.049 30.312 30.300 -0.062 0.000 0.908 23 R HN 0.104 nan 8.270 nan 0.000 0.473 24 A N 1.612 124.468 122.820 0.060 0.000 2.167 24 A HA -0.111 4.209 4.320 0.000 0.000 0.214 24 A C 1.214 178.881 177.584 0.138 0.000 1.151 24 A CA 1.012 53.154 52.037 0.175 0.000 0.735 24 A CB 0.090 19.312 19.000 0.370 0.000 0.802 24 A HN 0.367 nan 8.150 nan 0.000 0.467 25 E N -1.873 118.377 120.200 0.083 0.000 2.753 25 E HA 0.238 4.588 4.350 0.000 0.000 0.218 25 E C 1.036 177.663 176.600 0.045 0.000 0.956 25 E CA -0.168 56.272 56.400 0.067 0.000 1.244 25 E CB -0.785 28.953 29.700 0.063 0.000 1.114 25 E HN 0.273 nan 8.360 nan 0.000 0.530 26 L N 1.178 122.421 121.223 0.033 0.000 2.023 26 L HA -0.047 4.293 4.340 0.000 0.000 0.205 26 L C 1.737 178.624 176.870 0.027 0.000 1.073 26 L CA 1.925 56.778 54.840 0.022 0.000 0.745 26 L CB 0.072 42.134 42.059 0.005 0.000 0.900 26 L HN 0.133 nan 8.230 nan 0.000 0.435 27 K N 0.029 120.447 120.400 0.028 0.000 2.432 27 K HA 0.082 4.402 4.320 0.000 0.000 0.196 27 K C 1.555 178.186 176.600 0.051 0.000 1.038 27 K CA 1.059 57.369 56.287 0.039 0.000 0.986 27 K CB -0.559 31.961 32.500 0.033 0.000 0.782 27 K HN 0.244 nan 8.250 nan 0.000 0.485 28 A N 1.853 124.703 122.820 0.050 0.000 1.873 28 A HA -0.002 4.318 4.320 0.000 0.000 0.215 28 A C 2.141 179.754 177.584 0.049 0.000 1.186 28 A CA 1.402 53.471 52.037 0.053 0.000 0.616 28 A CB -0.691 18.343 19.000 0.056 0.000 0.823 28 A HN 0.330 nan 8.150 nan 0.000 0.442 29 I N 0.236 120.833 120.570 0.046 0.000 2.916 29 I HA -0.137 4.033 4.170 0.000 0.000 0.267 29 I C 0.719 176.869 176.117 0.055 0.000 1.263 29 I CA 0.592 61.918 61.300 0.044 0.000 1.471 29 I CB -0.210 37.814 38.000 0.039 0.000 1.089 29 I HN 0.232 nan 8.210 nan 0.000 0.468 30 I N -0.632 119.976 120.570 0.064 0.000 3.891 30 I HA 0.112 4.282 4.170 0.000 0.000 0.331 30 I C 1.279 177.446 176.117 0.082 0.000 1.406 30 I CA 0.609 61.963 61.300 0.090 0.000 1.139 30 I CB -0.398 37.666 38.000 0.106 0.000 1.056 30 I HN 0.008 nan 8.210 nan 0.000 0.399 31 S N -0.015 115.721 115.700 0.060 0.000 2.663 31 S HA 0.068 4.538 4.470 0.000 0.000 0.247 31 S C 0.535 175.158 174.600 0.038 0.000 1.074 31 S CA -0.346 57.884 58.200 0.051 0.000 0.955 31 S CB 0.868 64.098 63.200 0.051 0.000 0.901 31 S HN 0.557 nan 8.310 nan 0.000 0.505 32 D N 0.880 121.301 120.400 0.036 0.000 2.478 32 D HA 0.249 4.889 4.640 0.000 0.000 0.263 32 D C -0.032 176.280 176.300 0.021 0.000 1.153 32 D CA -0.703 53.313 54.000 0.027 0.000 1.038 32 D CB 0.355 41.172 40.800 0.028 0.000 1.120 32 D HN -0.102 nan 8.370 nan 0.000 0.564 33 V N 1.808 121.731 119.914 0.015 0.000 2.266 33 V HA 0.212 4.332 4.120 0.000 0.000 0.240 33 V C 0.186 176.287 176.094 0.011 0.000 1.225 33 V CA 0.139 62.444 62.300 0.009 0.000 1.237 33 V CB -2.092 29.735 31.823 0.006 0.000 1.343 33 V HN 0.618 nan 8.190 nan 0.000 0.496 41 W N 1.007 122.310 121.300 0.005 0.000 4.020 41 W HA 0.130 4.790 4.660 0.000 0.000 0.293 41 W C 0.490 177.012 176.519 0.004 0.000 1.236 41 W CA -0.391 56.956 57.345 0.004 0.000 1.265 41 W CB 1.505 30.967 29.460 0.003 0.000 1.248 41 W HN 0.754 nan 8.180 nan 0.000 0.501 42 N N 2.703 121.639 118.700 0.394 0.000 2.000 42 N HA -0.211 4.529 4.740 0.000 0.000 0.198 42 N C 1.793 177.529 175.510 0.376 0.000 1.057 42 N CA 3.218 56.451 53.050 0.305 0.000 0.858 42 N CB -0.264 38.314 38.487 0.152 0.000 1.057 42 N HN 0.476 nan 8.380 nan 0.000 0.423 43 A N -0.522 122.613 122.820 0.525 0.000 2.225 43 A HA 0.004 4.324 4.320 0.000 0.000 0.215 43 A C 2.197 179.828 177.584 0.078 0.000 1.164 43 A CA 1.250 53.404 52.037 0.196 0.000 0.710 43 A CB -0.502 18.534 19.000 0.061 0.000 0.780 43 A HN 0.255 nan 8.150 nan 0.000 0.473 44 V N -0.436 119.558 119.914 0.133 0.000 2.374 44 V HA -0.053 4.067 4.120 0.000 0.000 0.241 44 V C 1.611 177.743 176.094 0.062 0.000 1.034 44 V CA 1.008 63.341 62.300 0.054 0.000 1.037 44 V CB -0.534 31.335 31.823 0.077 0.000 0.682 44 V HN 0.557 nan 8.190 nan 0.000 0.463 45 L N 1.331 122.611 121.223 0.096 0.000 2.930 45 L HA 0.112 4.452 4.340 0.000 0.000 0.250 45 L C 1.401 178.303 176.870 0.053 0.000 1.320 45 L CA 0.346 55.227 54.840 0.068 0.000 1.163 45 L CB -0.621 41.483 42.059 0.075 0.000 1.542 45 L HN 0.312 nan 8.230 nan 0.000 0.428 46 K N -0.465 119.960 120.400 0.043 0.000 2.474 46 K HA 0.131 4.451 4.320 0.000 0.000 0.202 46 K C 1.589 178.200 176.600 0.018 0.000 1.248 46 K CA 0.077 56.384 56.287 0.033 0.000 0.946 46 K CB 0.204 32.727 32.500 0.037 0.000 1.102 46 K HN 0.186 nan 8.250 nan 0.000 0.541 47 L N 2.359 123.588 121.223 0.011 0.000 2.291 47 L HA -0.045 4.295 4.340 0.000 0.000 0.214 47 L C 2.396 179.267 176.870 0.001 0.000 1.120 47 L CA 1.526 56.367 54.840 0.002 0.000 0.799 47 L CB -0.257 41.797 42.059 -0.009 0.000 0.925 47 L HN 0.076 nan 8.230 nan 0.000 0.446 48 Q N -0.331 119.469 119.800 -0.001 0.000 2.248 48 Q HA -0.162 4.178 4.340 0.000 0.000 0.208 48 Q C 0.675 176.663 176.000 -0.020 0.000 0.984 48 Q CA 1.826 57.620 55.803 -0.016 0.000 0.875 48 Q CB -0.504 28.232 28.738 -0.003 0.000 0.910 48 Q HN 0.457 nan 8.270 nan 0.000 0.433 49 T N 1.045 115.596 114.554 -0.004 0.000 4.058 49 T HA 0.222 4.572 4.350 0.000 0.000 0.252 49 T C 0.848 175.547 174.700 -0.002 0.000 1.264 49 T CA -0.140 61.956 62.100 -0.006 0.000 1.094 49 T CB -0.160 68.710 68.868 0.004 0.000 1.316 49 T HN 0.219 nan 8.240 nan 0.000 0.872 50 L N 1.021 122.247 121.223 0.004 0.000 2.130 50 L HA 0.209 4.549 4.340 0.000 0.000 0.200 50 L C -0.450 176.429 176.870 0.016 0.000 1.075 50 L CA 0.249 55.117 54.840 0.047 0.000 0.768 50 L CB -0.922 41.221 42.059 0.140 0.000 0.933 50 L HN 0.373 nan 8.230 nan 0.000 0.451 51 P HA 0.267 nan 4.420 nan 0.000 0.332 51 P C -0.775 176.442 177.300 -0.139 0.000 1.298 51 P CA -0.258 62.713 63.100 -0.215 0.000 0.755 51 P CB 1.201 32.486 31.700 -0.692 0.000 1.465 52 R N -0.870 119.546 120.500 -0.139 0.000 2.499 52 R HA 0.285 4.625 4.340 0.000 0.000 0.252 52 R C -0.884 175.378 176.300 -0.063 0.000 1.309 52 R CA 0.108 56.163 56.100 -0.074 0.000 1.425 52 R CB -1.066 29.209 30.300 -0.043 0.000 1.392 52 R HN 0.338 nan 8.270 nan 0.000 0.766 53 D N -1.255 119.100 120.400 -0.075 0.000 2.901 53 D HA -0.009 4.631 4.640 0.000 0.000 0.392 53 D C -1.105 175.184 176.300 -0.018 0.000 1.336 53 D CA 0.294 54.269 54.000 -0.042 0.000 0.983 53 D CB 0.463 41.236 40.800 -0.043 0.000 1.715 53 D HN 0.184 nan 8.370 nan 0.000 0.357 54 S N 0.235 115.937 115.700 0.004 0.000 2.566 54 S HA 0.751 5.221 4.470 0.000 0.000 0.324 54 S C -0.385 174.437 174.600 0.370 0.000 1.081 54 S CA -0.470 57.850 58.200 0.199 0.000 1.105 54 S CB 2.088 65.398 63.200 0.185 0.000 0.981 54 S HN -0.020 nan 8.310 nan 0.000 0.464 55 S N 3.438 119.213 115.700 0.125 0.000 2.581 55 S HA 0.373 4.843 4.470 0.000 0.000 0.306 55 S C -2.905 171.589 174.600 -0.178 0.000 1.080 55 S CA -0.882 57.324 58.200 0.009 0.000 0.925 55 S CB 1.422 64.673 63.200 0.085 0.000 1.128 55 S HN 0.509 nan 8.310 nan 0.000 0.451 56 P HA 0.145 nan 4.420 nan 0.000 0.288 56 P C 0.339 177.578 177.300 -0.101 0.000 1.448 56 P CA 0.317 63.285 63.100 -0.220 0.000 0.764 56 P CB -0.178 31.377 31.700 -0.241 0.000 1.472 57 S N -0.332 115.328 115.700 -0.067 0.000 2.882 57 S HA 0.051 4.521 4.470 0.000 0.000 0.258 57 S C 1.412 175.999 174.600 -0.022 0.000 1.081 57 S CA -0.398 57.785 58.200 -0.029 0.000 0.886 57 S CB 0.044 63.238 63.200 -0.009 0.000 0.855 57 S HN 0.299 nan 8.310 nan 0.000 0.467 58 R N 1.908 122.396 120.500 -0.021 0.000 2.547 58 R HA 0.300 4.640 4.340 0.000 0.000 0.258 58 R C 0.219 176.503 176.300 -0.026 0.000 1.115 58 R CA 0.074 56.165 56.100 -0.015 0.000 1.152 58 R CB -0.177 30.121 30.300 -0.004 0.000 1.221 58 R HN 0.349 nan 8.270 nan 0.000 0.539 59 Q N -0.157 119.621 119.800 -0.038 0.000 3.226 59 Q HA 0.591 4.931 4.340 0.000 0.000 0.276 59 Q C -0.460 175.510 176.000 -0.051 0.000 1.029 59 Q CA -1.033 54.742 55.803 -0.047 0.000 0.854 59 Q CB 1.649 30.352 28.738 -0.058 0.000 1.567 59 Q HN 0.157 nan 8.270 nan 0.000 0.481 60 R N -1.462 118.996 120.500 -0.070 0.000 3.808 60 R HA 0.144 4.484 4.340 0.000 0.000 0.256 60 R C -0.678 175.533 176.300 -0.148 0.000 0.977 60 R CA 0.356 56.399 56.100 -0.096 0.000 0.804 60 R CB 0.166 30.402 30.300 -0.107 0.000 1.731 60 R HN 0.730 nan 8.270 nan 0.000 0.393 61 N N -0.604 117.923 118.700 -0.288 0.000 2.802 61 N HA 0.300 5.040 4.740 0.000 0.000 0.254 61 N C -0.915 174.294 175.510 -0.502 0.000 1.012 61 N CA -0.175 52.624 53.050 -0.418 0.000 0.986 61 N CB 0.043 38.163 38.487 -0.612 0.000 1.711 61 N HN 0.526 nan 8.380 nan 0.000 0.581 62 R N -1.008 119.053 120.500 -0.731 0.000 3.286 62 R HA -0.173 4.167 4.340 0.000 0.000 0.524 62 R C -0.967 175.160 176.300 -0.287 0.000 0.855 62 R CA 0.268 56.109 56.100 -0.431 0.000 1.580 62 R CB -1.479 28.678 30.300 -0.238 0.000 2.083 62 R HN 0.466 nan 8.270 nan 0.000 0.541 63 C N 2.002 121.227 119.300 -0.125 0.000 2.662 63 C HA 0.061 4.521 4.460 0.000 0.000 0.402 63 C C 1.845 176.824 174.990 -0.018 0.000 1.397 63 C CA 0.216 59.227 59.018 -0.011 0.000 1.575 63 C CB -0.718 27.022 27.740 0.001 0.000 2.406 63 C HN 0.592 nan 8.230 nan 0.000 0.609 64 R N 2.323 122.835 120.500 0.019 0.000 2.307 64 R HA -0.045 4.295 4.340 0.000 0.000 0.199 64 R C 1.867 178.177 176.300 0.017 0.000 1.000 64 R CA 0.661 56.769 56.100 0.013 0.000 1.023 64 R CB 0.023 30.346 30.300 0.040 0.000 0.908 64 R HN 0.728 nan 8.270 nan 0.000 0.473 65 Q N -0.897 118.915 119.800 0.021 0.000 2.390 65 Q HA 0.008 4.348 4.340 0.000 0.000 0.216 65 Q C 1.580 177.582 176.000 0.003 0.000 0.916 65 Q CA 1.357 57.169 55.803 0.016 0.000 0.911 65 Q CB 0.690 29.442 28.738 0.025 0.000 1.035 65 Q HN 0.301 nan 8.270 nan 0.000 0.541 66 T N -4.824 109.728 114.554 -0.003 0.000 3.234 66 T HA 0.461 4.811 4.350 0.000 0.000 0.235 66 T C 1.248 175.932 174.700 -0.026 0.000 0.971 66 T CA 0.493 62.585 62.100 -0.014 0.000 1.292 66 T CB 0.296 69.155 68.868 -0.015 0.000 0.994 66 T HN 0.259 nan 8.240 nan 0.000 0.412 67 G N 1.265 110.042 108.800 -0.039 0.000 2.407 67 G HA2 -0.022 3.938 3.960 0.000 0.000 0.210 67 G HA3 -0.022 3.938 3.960 0.000 0.000 0.210 67 G C -0.017 174.833 174.900 -0.084 0.000 1.015 67 G CA -0.217 44.847 45.100 -0.059 0.000 0.807 67 G HN 0.687 nan 8.290 nan 0.000 0.539 68 R N 1.304 121.755 120.500 -0.083 0.000 2.570 68 R HA 0.312 4.652 4.340 0.000 0.000 0.277 68 R C -0.441 175.754 176.300 -0.175 0.000 1.039 68 R CA -0.284 55.744 56.100 -0.119 0.000 1.065 68 R CB 0.850 31.102 30.300 -0.080 0.000 0.964 68 R HN 0.064 nan 8.270 nan 0.000 0.428 69 P HA -0.133 nan 4.420 nan 0.000 0.211 69 P C -0.420 176.745 177.300 -0.226 0.000 1.179 69 P CA 1.551 64.475 63.100 -0.293 0.000 0.910 69 P CB -0.023 31.415 31.700 -0.436 0.000 0.785 70 H N -4.118 114.945 119.070 -0.012 0.000 3.024 70 H HA 0.651 5.207 4.556 0.000 0.000 0.305 70 H C 0.344 175.726 175.328 0.089 0.000 1.506 70 H CA -0.888 55.182 56.048 0.037 0.000 1.324 70 H CB -0.312 29.472 29.762 0.036 0.000 1.925 70 H HN 0.241 nan 8.280 nan 0.000 0.661 71 G N -0.035 108.985 108.800 0.367 0.000 2.392 71 G HA2 -0.055 3.905 3.960 0.000 0.000 0.290 71 G HA3 -0.055 3.905 3.960 0.000 0.000 0.290 71 G C -0.681 174.380 174.900 0.268 0.000 1.032 71 G CA 0.580 45.827 45.100 0.246 0.000 1.269 71 G HN 0.929 nan 8.290 nan 0.000 0.511 72 F N 0.001 119.983 119.950 0.054 0.000 2.685 72 F HA 0.860 5.387 4.527 0.000 0.000 0.315 72 F C -1.328 174.508 175.800 0.060 0.000 1.126 72 F CA -2.470 55.554 58.000 0.041 0.000 0.950 72 F CB 1.094 40.119 39.000 0.042 0.000 1.360 72 F HN 0.170 nan 8.300 nan 0.000 0.469 73 L N 3.006 123.673 121.223 -0.925 0.000 2.362 73 L HA 0.592 4.932 4.340 0.000 0.000 0.271 73 L C 0.947 177.207 176.870 -1.018 0.000 1.002 73 L CA -0.879 53.461 54.840 -0.834 0.000 0.818 73 L CB 2.228 44.211 42.059 -0.127 0.000 1.298 73 L HN 0.753 nan 8.230 nan 0.000 0.420 74 R N 0.646 120.735 120.500 -0.685 0.000 2.115 74 R HA -0.107 4.233 4.340 0.000 0.000 0.226 74 R C 1.632 177.881 176.300 -0.085 0.000 1.100 74 R CA 0.832 56.795 56.100 -0.228 0.000 0.980 74 R CB -0.034 30.228 30.300 -0.064 0.000 0.875 74 R HN 0.390 nan 8.270 nan 0.000 0.445 75 K N -0.034 120.294 120.400 -0.119 0.000 2.281 75 K HA -0.109 4.211 4.320 0.000 0.000 0.203 75 K C 0.825 177.193 176.600 -0.388 0.000 1.046 75 K CA 1.455 57.598 56.287 -0.239 0.000 0.938 75 K CB 0.112 32.428 32.500 -0.307 0.000 0.737 75 K HN 0.074 nan 8.250 nan 0.000 0.458 76 F N -2.739 117.176 119.950 -0.058 0.000 2.532 76 F HA 0.293 4.820 4.527 0.000 0.000 0.278 76 F C 1.575 177.412 175.800 0.061 0.000 0.975 76 F CA 0.390 58.388 58.000 -0.004 0.000 1.292 76 F CB 0.463 39.456 39.000 -0.013 0.000 1.112 76 F HN 0.071 nan 8.300 nan 0.000 0.703 77 G N 0.681 109.683 108.800 0.336 0.000 2.163 77 G HA2 -0.174 3.786 3.960 0.000 0.000 0.213 77 G HA3 -0.174 3.786 3.960 0.000 0.000 0.213 77 G C -0.376 174.787 174.900 0.439 0.000 0.991 77 G CA 0.031 45.389 45.100 0.430 0.000 0.653 77 G HN 0.180 nan 8.290 nan 0.000 0.518 78 L N -0.137 121.335 121.223 0.415 0.000 2.194 78 L HA 0.894 5.234 4.340 0.000 0.000 0.248 78 L C 0.630 177.671 176.870 0.285 0.000 1.071 78 L CA -0.992 54.013 54.840 0.276 0.000 0.901 78 L CB 1.081 43.222 42.059 0.136 0.000 1.497 78 L HN 0.034 nan 8.230 nan 0.000 0.442 79 S N -0.481 115.310 115.700 0.151 0.000 2.654 79 S HA 0.342 4.812 4.470 0.000 0.000 0.283 79 S C 1.009 175.608 174.600 -0.001 0.000 1.180 79 S CA -0.695 57.572 58.200 0.113 0.000 1.021 79 S CB 1.483 64.734 63.200 0.084 0.000 1.018 79 S HN 0.676 nan 8.310 nan 0.000 0.532 80 R N 1.026 121.510 120.500 -0.026 0.000 2.105 80 R HA -0.158 4.182 4.340 0.000 0.000 0.239 80 R C 1.334 177.585 176.300 -0.081 0.000 1.135 80 R CA 1.995 58.038 56.100 -0.095 0.000 0.967 80 R CB -1.077 29.180 30.300 -0.071 0.000 0.861 80 R HN 0.649 nan 8.270 nan 0.000 0.442 81 I N -0.520 120.027 120.570 -0.038 0.000 3.083 81 I HA 0.026 4.196 4.170 0.000 0.000 0.273 81 I C 1.533 177.629 176.117 -0.035 0.000 1.297 81 I CA 0.997 62.278 61.300 -0.032 0.000 1.452 81 I CB -0.084 37.907 38.000 -0.014 0.000 1.078 81 I HN -0.023 nan 8.210 nan 0.000 0.484 82 K N 0.173 120.547 120.400 -0.042 0.000 2.391 82 K HA 0.341 4.661 4.320 0.000 0.000 0.197 82 K C 1.854 178.410 176.600 -0.073 0.000 1.087 82 K CA 0.370 56.636 56.287 -0.036 0.000 1.012 82 K CB 0.690 33.187 32.500 -0.005 0.000 0.925 82 K HN 0.286 nan 8.250 nan 0.000 0.547 83 V N 1.070 120.895 119.914 -0.148 0.000 2.346 83 V HA -0.078 4.042 4.120 0.000 0.000 0.244 83 V C 2.516 178.491 176.094 -0.198 0.000 1.037 83 V CA 1.470 63.599 62.300 -0.285 0.000 1.029 83 V CB -0.355 31.148 31.823 -0.532 0.000 0.663 83 V HN 0.244 nan 8.190 nan 0.000 0.454 84 R N 0.442 120.854 120.500 -0.147 0.000 2.066 84 R HA -0.200 4.140 4.340 0.000 0.000 0.232 84 R C 2.307 178.570 176.300 -0.062 0.000 1.131 84 R CA 1.985 58.027 56.100 -0.098 0.000 0.955 84 R CB -0.299 29.953 30.300 -0.079 0.000 0.851 84 R HN 0.576 nan 8.270 nan 0.000 0.432 85 E N -0.840 119.329 120.200 -0.052 0.000 2.331 85 E HA -0.181 4.169 4.350 0.000 0.000 0.199 85 E C 1.181 177.768 176.600 -0.021 0.000 1.008 85 E CA 1.050 57.432 56.400 -0.030 0.000 0.843 85 E CB 0.111 29.797 29.700 -0.024 0.000 0.761 85 E HN 0.527 nan 8.360 nan 0.000 0.507 86 A N 0.049 122.853 122.820 -0.027 0.000 1.984 86 A HA 0.347 4.667 4.320 0.000 0.000 0.203 86 A C 2.161 179.749 177.584 0.006 0.000 1.292 86 A CA 0.593 52.629 52.037 -0.003 0.000 0.782 86 A CB -0.181 18.826 19.000 0.012 0.000 0.924 86 A HN 0.267 nan 8.150 nan 0.000 0.475 87 A N -0.735 122.077 122.820 -0.014 0.000 2.019 87 A HA -0.021 4.299 4.320 0.000 0.000 0.219 87 A C 1.823 179.409 177.584 0.003 0.000 1.164 87 A CA 1.491 53.532 52.037 0.007 0.000 0.644 87 A CB -0.452 18.534 19.000 -0.023 0.000 0.805 87 A HN 0.360 nan 8.150 nan 0.000 0.449 88 M N -0.109 119.485 119.600 -0.011 0.000 2.682 88 M HA 0.034 4.514 4.480 0.000 0.000 0.235 88 M C 0.672 176.972 176.300 -0.001 0.000 1.114 88 M CA 0.730 56.024 55.300 -0.009 0.000 1.053 88 M CB -0.654 31.936 32.600 -0.017 0.000 1.599 88 M HN 0.589 nan 8.290 nan 0.000 0.520 89 R N -1.865 118.639 120.500 0.006 0.000 2.599 89 R HA 0.434 4.774 4.340 0.000 0.000 0.451 89 R C 0.856 177.166 176.300 0.016 0.000 0.988 89 R CA 0.308 56.414 56.100 0.009 0.000 1.085 89 R CB -0.519 29.785 30.300 0.007 0.000 1.452 89 R HN 0.217 nan 8.270 nan 0.000 0.596 90 G N 1.404 110.217 108.800 0.021 0.000 2.196 90 G HA2 -0.335 3.625 3.960 0.000 0.000 0.268 90 G HA3 -0.335 3.625 3.960 0.000 0.000 0.268 90 G C 0.838 175.758 174.900 0.033 0.000 0.975 90 G CA 0.795 45.911 45.100 0.026 0.000 0.648 90 G HN 0.450 nan 8.290 nan 0.000 0.538 91 E N -0.415 119.806 120.200 0.036 0.000 2.268 91 E HA 0.036 4.386 4.350 0.000 0.000 0.195 91 E C 1.317 177.956 176.600 0.066 0.000 0.995 91 E CA 0.757 57.183 56.400 0.043 0.000 0.836 91 E CB 0.229 29.952 29.700 0.039 0.000 0.763 91 E HN 0.707 nan 8.360 nan 0.000 0.491 92 I N 2.359 122.979 120.570 0.084 0.000 2.378 92 I HA 0.229 4.399 4.170 0.000 0.000 0.291 92 I C -2.418 173.752 176.117 0.088 0.000 0.992 92 I CA -2.562 58.813 61.300 0.125 0.000 1.154 92 I CB 1.490 39.635 38.000 0.242 0.000 1.315 92 I HN -0.340 nan 8.210 nan 0.000 0.448 93 P HA 0.098 nan 4.420 nan 0.000 0.263 93 P C 0.923 178.246 177.300 0.038 0.000 1.195 93 P CA 0.751 63.871 63.100 0.033 0.000 0.762 93 P CB 0.764 32.470 31.700 0.010 0.000 0.799 94 G N 3.789 112.611 108.800 0.037 0.000 5.431 94 G HA2 -0.378 3.582 3.960 0.000 0.000 0.322 94 G HA3 -0.378 3.582 3.960 0.000 0.000 0.322 94 G C 0.277 175.211 174.900 0.057 0.000 1.370 94 G CA 0.202 45.327 45.100 0.042 0.000 0.963 94 G HN 0.680 nan 8.290 nan 0.000 0.797 95 L N 2.264 123.533 121.223 0.076 0.000 4.812 95 L HA -0.050 4.290 4.340 0.000 0.000 0.466 95 L C 1.575 178.484 176.870 0.065 0.000 1.205 95 L CA 1.717 56.618 54.840 0.101 0.000 0.681 95 L CB -0.663 41.502 42.059 0.178 0.000 1.179 95 L HN 0.864 nan 8.230 nan 0.000 0.647 96 K N 3.425 123.854 120.400 0.047 0.000 2.762 96 K HA 0.421 4.741 4.320 0.000 0.000 0.292 96 K C -0.189 176.407 176.600 -0.007 0.000 1.008 96 K CA -0.503 55.797 56.287 0.022 0.000 1.142 96 K CB 0.489 33.003 32.500 0.025 0.000 1.490 96 K HN 0.372 nan 8.250 nan 0.000 0.581 97 K N -0.228 120.158 120.400 -0.025 0.000 2.095 97 K HA 0.497 4.817 4.320 0.000 0.000 0.252 97 K C -0.290 176.250 176.600 -0.100 0.000 0.977 97 K CA -0.821 55.428 56.287 -0.064 0.000 0.900 97 K CB 1.629 34.096 32.500 -0.055 0.000 1.060 97 K HN 0.687 nan 8.250 nan 0.000 0.449 98 A N 0.553 123.260 122.820 -0.188 0.000 2.264 98 A HA 0.477 4.797 4.320 0.000 0.000 0.304 98 A C -0.160 177.297 177.584 -0.211 0.000 1.100 98 A CA -0.417 51.427 52.037 -0.321 0.000 0.839 98 A CB 0.730 19.354 19.000 -0.626 0.000 1.121 98 A HN 0.583 nan 8.150 nan 0.000 0.496 99 S N -0.159 115.438 115.700 -0.172 0.000 2.745 99 S HA 0.267 4.737 4.470 0.000 0.000 0.232 99 S C -0.943 173.717 174.600 0.100 0.000 0.804 99 S CA -0.322 57.858 58.200 -0.034 0.000 1.071 99 S CB -0.348 62.866 63.200 0.024 0.000 1.480 99 S HN 0.908 nan 8.310 nan 0.000 0.467 100 W N 0.000 121.301 121.300 0.002 0.000 2.388 100 W HA 0.000 4.660 4.660 0.000 0.000 0.303 100 W CA 0.000 57.346 57.345 0.001 0.000 1.226 100 W CB 0.000 29.461 29.460 0.002 0.000 1.126 100 W HN 0.000 nan 8.180 nan 0.000 0.535