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 1mfa_1_L DATA FIRST_RESID 1 DATA SEQUENCE QIVVTQESAL TTSPGETVTL TcRSSTGTVT SGNHANWVQE KPDHLFTGLI DATA SEQUENCE GDTNNRAPGV PARFSGSLIG DKAALTITGA QPEDEAIYFc ALWSNNHWIF DATA SEQUENCE GGGTKLTVLG QPXXXXXXXX XXXXXXG 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.938 176.000 -0.103 0.000 1.003 1 Q CA 0.000 55.708 55.803 -0.158 0.000 1.022 1 Q CB 0.000 nan 28.738 nan 0.000 1.108 2 I N 0.064 120.571 120.570 -0.105 0.000 3.138 2 I HA 0.710 4.880 4.170 -0.000 0.000 0.288 2 I C 0.305 176.400 176.117 -0.037 0.000 1.148 2 I CA -0.826 60.433 61.300 -0.067 0.000 1.315 2 I CB 1.356 39.312 38.000 -0.073 0.000 1.426 2 I HN 0.301 nan 8.210 nan 0.000 0.615 3 V N 4.496 124.400 119.914 -0.017 0.000 2.459 3 V HA 0.402 4.522 4.120 -0.000 0.000 0.295 3 V C 0.026 176.129 176.094 0.015 0.000 1.029 3 V CA -0.645 61.660 62.300 0.009 0.000 0.874 3 V CB 1.622 33.452 31.823 0.012 0.000 0.985 3 V HN 0.585 nan 8.190 nan 0.000 0.438 4 V N 3.813 123.748 119.914 0.036 0.000 2.435 4 V HA 0.560 4.680 4.120 -0.000 0.000 0.290 4 V C 0.174 176.302 176.094 0.057 0.000 1.030 4 V CA -0.208 62.113 62.300 0.036 0.000 0.881 4 V CB 2.011 33.855 31.823 0.034 0.000 0.983 4 V HN 0.964 nan 8.190 nan 0.000 0.445 5 T N 5.327 119.911 114.554 0.051 0.000 2.841 5 T HA 0.622 4.972 4.350 -0.000 0.000 0.283 5 T C -0.696 174.048 174.700 0.074 0.000 1.000 5 T CA -0.578 61.559 62.100 0.063 0.000 0.977 5 T CB 1.671 70.570 68.868 0.051 0.000 0.979 5 T HN 0.720 nan 8.240 nan 0.000 0.446 6 Q N 1.132 120.984 119.800 0.087 0.000 2.484 6 Q HA 0.456 4.796 4.340 -0.000 0.000 0.285 6 Q C -1.037 175.018 176.000 0.092 0.000 1.097 6 Q CA -1.192 54.678 55.803 0.111 0.000 0.802 6 Q CB 1.957 30.775 28.738 0.133 0.000 1.444 6 Q HN 0.496 nan 8.270 nan 0.000 0.429 7 E N 0.346 120.602 120.200 0.095 0.000 2.414 7 E HA -0.001 4.348 4.350 -0.000 0.000 0.263 7 E C 0.171 176.807 176.600 0.060 0.000 1.000 7 E CA 0.322 56.763 56.400 0.068 0.000 0.914 7 E CB 0.578 30.314 29.700 0.061 0.000 0.948 7 E HN 0.496 nan 8.360 nan 0.000 0.444 8 S N 1.453 117.181 115.700 0.047 0.000 2.368 8 S HA 0.031 4.500 4.470 -0.000 0.000 0.224 8 S C 0.492 175.112 174.600 0.033 0.000 1.029 8 S CA 0.964 59.186 58.200 0.038 0.000 0.988 8 S CB 0.164 63.385 63.200 0.035 0.000 0.838 8 S HN 0.641 nan 8.310 nan 0.000 0.462 9 A N 0.263 123.103 122.820 0.033 0.000 2.566 9 A HA 0.740 5.059 4.320 -0.000 0.000 0.297 9 A C -1.604 175.995 177.584 0.026 0.000 1.059 9 A CA -0.688 51.367 52.037 0.030 0.000 0.691 9 A CB 1.039 20.054 19.000 0.025 0.000 1.282 9 A HN 0.221 nan 8.150 nan 0.000 0.401 10 L N 0.913 122.150 121.223 0.024 0.000 2.445 10 L HA 0.679 5.019 4.340 -0.000 0.000 0.262 10 L C -0.502 176.373 176.870 0.008 0.000 0.974 10 L CA -0.584 54.262 54.840 0.010 0.000 0.822 10 L CB 2.873 44.931 42.059 -0.002 0.000 1.339 10 L HN 0.698 nan 8.230 nan 0.000 0.409 11 T N 0.458 115.012 114.554 0.000 0.000 2.807 11 T HA 0.547 4.897 4.350 -0.000 0.000 0.279 11 T C -0.390 174.302 174.700 -0.013 0.000 0.993 11 T CA -0.331 61.768 62.100 -0.001 0.000 0.970 11 T CB 1.941 70.810 68.868 0.001 0.000 0.950 11 T HN 0.619 nan 8.240 nan 0.000 0.441 12 T N 1.324 115.868 114.554 -0.017 0.000 2.887 12 T HA 0.651 5.001 4.350 -0.000 0.000 0.292 12 T C -0.470 174.215 174.700 -0.024 0.000 1.087 12 T CA -0.498 61.585 62.100 -0.029 0.000 1.009 12 T CB 1.457 70.296 68.868 -0.049 0.000 1.203 12 T HN 0.455 nan 8.240 nan 0.000 0.518 13 S N 2.406 118.089 115.700 -0.028 0.000 2.654 13 S HA 0.610 5.080 4.470 -0.000 0.000 0.283 13 S C -2.567 172.014 174.600 -0.031 0.000 1.180 13 S CA -1.042 57.143 58.200 -0.024 0.000 1.021 13 S CB 1.228 64.414 63.200 -0.023 0.000 1.018 13 S HN 0.583 nan 8.310 nan 0.000 0.532 14 P HA 0.163 nan 4.420 nan 0.000 0.264 14 P C 0.859 178.137 177.300 -0.037 0.000 1.183 14 P CA 1.012 64.093 63.100 -0.030 0.000 0.763 14 P CB 0.129 31.816 31.700 -0.020 0.000 0.807 15 G N 1.020 109.791 108.800 -0.048 0.000 2.225 15 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.254 15 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.254 15 G C 0.199 175.064 174.900 -0.057 0.000 0.988 15 G CA -0.229 44.842 45.100 -0.050 0.000 0.625 15 G HN 0.525 nan 8.290 nan 0.000 0.527 16 E N 0.820 120.983 120.200 -0.061 0.000 2.349 16 E HA 0.488 4.838 4.350 -0.000 0.000 0.262 16 E C 0.055 176.601 176.600 -0.089 0.000 1.088 16 E CA -0.025 56.336 56.400 -0.065 0.000 0.899 16 E CB 0.797 30.463 29.700 -0.057 0.000 1.044 16 E HN 0.145 nan 8.360 nan 0.000 0.420 17 T N 0.865 115.366 114.554 -0.087 0.000 2.845 17 T HA 0.343 4.693 4.350 -0.000 0.000 0.288 17 T C -0.407 174.226 174.700 -0.112 0.000 0.980 17 T CA -0.409 61.625 62.100 -0.110 0.000 1.071 17 T CB 0.982 69.794 68.868 -0.093 0.000 0.941 17 T HN 0.174 nan 8.240 nan 0.000 0.487 18 V N 3.522 123.348 119.914 -0.147 0.000 2.735 18 V HA 0.719 4.839 4.120 -0.000 0.000 0.310 18 V C -0.692 175.300 176.094 -0.169 0.000 1.061 18 V CA -0.327 61.889 62.300 -0.140 0.000 0.913 18 V CB 2.508 34.244 31.823 -0.145 0.000 1.005 18 V HN 0.956 nan 8.190 nan 0.000 0.428 19 T N 7.279 121.752 114.554 -0.135 0.000 2.841 19 T HA 0.701 5.051 4.350 -0.000 0.000 0.283 19 T C -1.016 173.609 174.700 -0.124 0.000 1.000 19 T CA -0.276 61.736 62.100 -0.146 0.000 0.977 19 T CB 1.340 70.152 68.868 -0.094 0.000 0.979 19 T HN 0.446 nan 8.240 nan 0.000 0.446 20 L N 3.212 124.329 121.223 -0.177 0.000 2.334 20 L HA 0.713 5.052 4.340 -0.000 0.000 0.276 20 L C 0.781 177.697 176.870 0.077 0.000 1.014 20 L CA -0.429 54.366 54.840 -0.074 0.000 0.815 20 L CB 1.932 43.890 42.059 -0.167 0.000 1.268 20 L HN 0.835 nan 8.230 nan 0.000 0.428 21 T N -1.517 113.171 114.554 0.224 0.000 2.930 21 T HA 0.676 5.026 4.350 -0.000 0.000 0.290 21 T C -0.848 174.062 174.700 0.349 0.000 1.052 21 T CA -0.802 61.473 62.100 0.292 0.000 1.017 21 T CB 1.751 70.709 68.868 0.150 0.000 1.137 21 T HN 0.655 nan 8.240 nan 0.000 0.511 22 c N 1.628 120.396 118.600 0.281 0.000 2.505 22 c HA 0.908 5.478 4.570 -0.000 0.000 0.342 22 c C 0.187 174.328 174.090 0.086 0.000 1.121 22 c CA -0.037 56.371 56.329 0.131 0.000 1.306 22 c CB -0.395 42.107 42.510 -0.013 0.000 1.897 22 c HN 1.444 nan 8.230 nan 0.000 0.446 23 R N 3.162 123.698 120.500 0.059 0.000 2.711 23 R HA 0.895 5.235 4.340 -0.000 0.000 0.284 23 R C -0.163 176.151 176.300 0.023 0.000 0.968 23 R CA 0.117 56.243 56.100 0.044 0.000 0.924 23 R CB 1.523 31.849 30.300 0.043 0.000 1.162 23 R HN 1.086 nan 8.270 nan 0.000 0.465 24 S N -0.103 115.604 115.700 0.012 0.000 2.541 24 S HA 0.300 4.769 4.470 -0.000 0.000 0.283 24 S C 1.287 175.885 174.600 -0.003 0.000 1.196 24 S CA 0.134 58.331 58.200 -0.004 0.000 1.062 24 S CB 1.062 64.252 63.200 -0.017 0.000 1.009 24 S HN 1.150 nan 8.310 nan 0.000 0.502 25 S N 2.419 118.114 115.700 -0.009 0.000 2.507 25 S HA -0.104 4.365 4.470 -0.000 0.000 0.235 25 S C 1.683 176.273 174.600 -0.016 0.000 0.988 25 S CA 1.198 59.393 58.200 -0.009 0.000 0.944 25 S CB -1.042 62.151 63.200 -0.011 0.000 0.762 25 S HN 0.929 nan 8.310 nan 0.000 0.526 26 T N -2.652 111.887 114.554 -0.024 0.000 3.085 26 T HA 0.425 4.775 4.350 -0.000 0.000 0.263 26 T C 1.685 176.374 174.700 -0.018 0.000 1.127 26 T CA 0.993 63.077 62.100 -0.027 0.000 1.103 26 T CB -0.386 68.459 68.868 -0.039 0.000 0.921 26 T HN 1.018 nan 8.240 nan 0.000 0.510 27 G N 0.770 109.565 108.800 -0.010 0.000 2.307 27 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.210 27 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.210 27 G C 0.318 175.218 174.900 0.000 0.000 1.005 27 G CA 0.241 45.339 45.100 -0.003 0.000 0.634 27 G HN 1.388 nan 8.290 nan 0.000 0.496 28 T N -2.071 112.481 114.554 -0.004 0.000 2.894 28 T HA 0.684 5.034 4.350 -0.000 0.000 0.309 28 T C -0.915 173.784 174.700 -0.002 0.000 1.208 28 T CA -0.204 61.897 62.100 0.002 0.000 1.016 28 T CB 2.710 71.578 68.868 0.000 0.000 1.192 28 T HN 0.963 nan 8.240 nan 0.000 0.491 29 V N 2.757 122.677 119.914 0.010 0.000 2.435 29 V HA 0.741 4.861 4.120 -0.000 0.000 0.290 29 V C 0.816 176.915 176.094 0.009 0.000 1.030 29 V CA -0.403 61.903 62.300 0.010 0.000 0.881 29 V CB 1.309 33.154 31.823 0.036 0.000 0.983 29 V HN 1.301 nan 8.190 nan 0.000 0.445 30 T N 0.142 114.690 114.554 -0.010 0.000 2.927 30 T HA 0.337 4.687 4.350 -0.000 0.000 0.286 30 T C 1.290 175.977 174.700 -0.021 0.000 1.040 30 T CA 0.097 62.188 62.100 -0.015 0.000 1.010 30 T CB 1.618 70.466 68.868 -0.034 0.000 1.177 30 T HN 0.667 nan 8.240 nan 0.000 0.546 31 S N -0.193 115.496 115.700 -0.019 0.000 2.399 31 S HA 0.017 4.487 4.470 -0.000 0.000 0.231 31 S C 2.220 176.737 174.600 -0.138 0.000 1.022 31 S CA 1.032 59.219 58.200 -0.020 0.000 0.983 31 S CB -1.367 61.837 63.200 0.007 0.000 0.803 31 S HN 1.113 nan 8.310 nan 0.000 0.480 32 G N 1.346 110.040 108.800 -0.178 0.000 2.559 32 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.216 32 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.216 32 G C 1.158 175.813 174.900 -0.409 0.000 1.126 32 G CA 0.448 45.354 45.100 -0.323 0.000 0.778 32 G HN 0.697 nan 8.290 nan 0.000 0.543 33 N N 0.048 118.614 118.700 -0.224 0.000 2.412 33 N HA 0.022 4.762 4.740 -0.000 0.000 0.184 33 N C 0.071 175.596 175.510 0.025 0.000 1.101 33 N CA -0.195 52.793 53.050 -0.103 0.000 0.881 33 N CB 0.055 38.516 38.487 -0.044 0.000 0.969 33 N HN 0.213 nan 8.380 nan 0.000 0.459 34 H N -0.748 118.385 119.070 0.104 0.000 2.626 34 H HA -0.171 4.385 4.556 -0.000 0.000 0.317 34 H C 0.078 175.551 175.328 0.241 0.000 1.140 34 H CA 0.510 56.652 56.048 0.158 0.000 1.134 34 H CB -2.070 27.781 29.762 0.149 0.000 1.486 34 H HN 0.324 nan 8.280 nan 0.000 0.417 35 A N 1.188 124.161 122.820 0.255 0.000 2.580 35 A HA 0.132 4.452 4.320 -0.000 0.000 0.244 35 A C 0.709 178.398 177.584 0.174 0.000 1.045 35 A CA 0.364 52.507 52.037 0.177 0.000 0.761 35 A CB 0.166 19.246 19.000 0.133 0.000 0.962 35 A HN 0.469 nan 8.150 nan 0.000 0.512 36 N N 0.727 119.445 118.700 0.030 0.000 2.314 36 N HA 0.653 5.393 4.740 -0.000 0.000 0.304 36 N C -1.523 173.878 175.510 -0.183 0.000 1.073 36 N CA -0.195 52.845 53.050 -0.017 0.000 0.822 36 N CB 1.198 39.575 38.487 -0.184 0.000 1.280 36 N HN 0.711 nan 8.380 nan 0.000 0.489 37 W N 1.321 122.683 121.300 0.104 0.000 2.683 37 W HA 0.589 5.249 4.660 -0.000 0.000 0.329 37 W C -0.564 176.052 176.519 0.162 0.000 1.037 37 W CA -0.804 56.643 57.345 0.170 0.000 1.232 37 W CB 1.237 30.805 29.460 0.180 0.000 1.390 37 W HN 0.206 nan 8.180 nan 0.000 0.465 38 V N 0.222 120.411 119.914 0.458 0.000 2.914 38 V HA 0.612 4.732 4.120 -0.000 0.000 0.314 38 V C -0.800 175.515 176.094 0.368 0.000 1.084 38 V CA -1.266 61.246 62.300 0.353 0.000 0.963 38 V CB 1.759 33.773 31.823 0.318 0.000 1.025 38 V HN 0.604 nan 8.190 nan 0.000 0.432 39 Q N 1.480 121.381 119.800 0.167 0.000 2.316 39 Q HA 0.482 4.821 4.340 -0.000 0.000 0.264 39 Q C -0.919 175.006 176.000 -0.125 0.000 0.987 39 Q CA -0.436 55.291 55.803 -0.127 0.000 0.852 39 Q CB 2.019 30.605 28.738 -0.254 0.000 1.287 39 Q HN 0.979 nan 8.270 nan 0.000 0.448 40 E N 3.921 123.966 120.200 -0.257 0.000 2.129 40 E HA 0.256 4.605 4.350 -0.000 0.000 0.268 40 E C -1.048 175.337 176.600 -0.359 0.000 0.900 40 E CA -0.637 55.447 56.400 -0.527 0.000 0.755 40 E CB 0.905 30.314 29.700 -0.485 0.000 1.117 40 E HN 0.339 nan 8.360 nan 0.000 0.410 41 K N 3.888 124.092 120.400 -0.327 0.000 2.123 41 K HA 0.436 4.756 4.320 -0.000 0.000 0.248 41 K C -2.516 173.975 176.600 -0.181 0.000 0.969 41 K CA -2.313 53.854 56.287 -0.199 0.000 0.882 41 K CB 1.121 33.537 32.500 -0.139 0.000 1.080 41 K HN 0.413 nan 8.250 nan 0.000 0.441 42 P HA 0.034 nan 4.420 nan 0.000 0.262 42 P C -0.153 177.075 177.300 -0.119 0.000 1.182 42 P CA 1.374 64.408 63.100 -0.111 0.000 0.761 42 P CB -0.030 31.622 31.700 -0.079 0.000 0.795 43 D N 1.889 122.191 120.400 -0.164 0.000 3.129 43 D HA -0.150 4.490 4.640 -0.000 0.000 0.212 43 D C 0.405 176.612 176.300 -0.154 0.000 1.080 43 D CA 0.241 54.122 54.000 -0.198 0.000 0.914 43 D CB -2.881 nan 40.800 nan 0.000 1.083 43 D HN 0.693 nan 8.370 nan 0.000 0.439 44 H N -2.417 116.596 119.070 -0.094 0.000 2.770 44 H HA -0.140 4.416 4.556 -0.000 0.000 0.309 44 H C 0.598 175.882 175.328 -0.073 0.000 1.206 44 H CA 1.115 57.116 56.048 -0.079 0.000 1.147 44 H CB -1.711 28.096 29.762 0.075 0.000 1.422 44 H HN 0.963 nan 8.280 nan 0.000 0.420 45 L N 0.940 122.105 121.223 -0.097 0.000 2.268 45 L HA 0.325 4.665 4.340 -0.000 0.000 0.289 45 L C -0.236 176.539 176.870 -0.159 0.000 1.064 45 L CA -0.433 54.375 54.840 -0.053 0.000 0.824 45 L CB 0.014 42.034 42.059 -0.066 0.000 1.202 45 L HN -0.016 nan 8.230 nan 0.000 0.433 46 F N 2.337 122.288 119.950 0.002 0.000 2.436 46 F HA 0.390 4.917 4.527 -0.001 0.000 0.340 46 F C 0.509 176.297 175.800 -0.020 0.000 1.113 46 F CA -0.371 57.623 58.000 -0.010 0.000 1.022 46 F CB 2.069 41.052 39.000 -0.029 0.000 1.128 46 F HN 0.254 nan 8.300 nan 0.000 0.466 47 T N 2.427 117.069 114.554 0.146 0.000 2.786 47 T HA 0.457 4.807 4.350 -0.000 0.000 0.283 47 T C 0.242 174.986 174.700 0.074 0.000 0.992 47 T CA -0.824 61.315 62.100 0.065 0.000 0.954 47 T CB 1.326 70.188 68.868 -0.009 0.000 0.934 47 T HN 0.817 nan 8.240 nan 0.000 0.440 48 G N 2.193 111.021 108.800 0.048 0.000 2.378 48 G HA2 0.403 4.363 3.960 -0.000 0.000 0.255 48 G HA3 0.403 4.363 3.960 -0.000 0.000 0.255 48 G C 0.351 175.261 174.900 0.016 0.000 1.270 48 G CA -0.286 44.838 45.100 0.039 0.000 0.876 48 G HN 0.542 nan 8.290 nan 0.000 0.521 49 L N 2.422 123.675 121.223 0.050 0.000 2.435 49 L HA 0.459 4.799 4.340 -0.000 0.000 0.195 49 L C 0.776 177.677 176.870 0.053 0.000 1.072 49 L CA 0.728 55.563 54.840 -0.008 0.000 0.833 49 L CB -0.048 42.006 42.059 -0.008 0.000 1.081 49 L HN 0.353 nan 8.230 nan 0.000 0.485 50 I N -0.995 119.668 120.570 0.156 0.000 2.656 50 I HA 0.554 4.724 4.170 -0.000 0.000 0.292 50 I C -0.134 176.092 176.117 0.181 0.000 1.144 50 I CA -0.296 61.118 61.300 0.191 0.000 1.038 50 I CB 1.372 39.557 38.000 0.308 0.000 1.244 50 I HN 0.113 nan 8.210 nan 0.000 0.420 51 G N 2.098 110.977 108.800 0.130 0.000 2.533 51 G HA2 0.489 4.449 3.960 -0.000 0.000 0.304 51 G HA3 0.489 4.449 3.960 -0.000 0.000 0.304 51 G C -0.454 174.531 174.900 0.142 0.000 1.263 51 G CA -0.291 44.870 45.100 0.103 0.000 0.964 51 G HN 0.646 nan 8.290 nan 0.000 0.479 52 D N -0.462 120.043 120.400 0.176 0.000 2.686 52 D HA -0.214 4.426 4.640 -0.000 0.000 0.235 52 D C 1.384 177.810 176.300 0.209 0.000 1.160 52 D CA 1.940 56.068 54.000 0.214 0.000 0.645 52 D CB -1.025 39.852 40.800 0.128 0.000 1.039 52 D HN 0.878 nan 8.370 nan 0.000 0.423 53 T N -1.606 113.090 114.554 0.236 0.000 12.209 53 T HA -0.361 3.989 4.350 -0.000 0.000 0.417 53 T C 0.898 175.726 174.700 0.214 0.000 1.458 53 T CA 2.000 64.240 62.100 0.233 0.000 2.409 53 T CB -1.365 67.610 68.868 0.178 0.000 2.842 53 T HN 0.727 nan 8.240 nan 0.000 0.841 54 N N 0.080 118.875 118.700 0.159 0.000 2.167 54 N HA 0.098 4.838 4.740 -0.000 0.000 0.234 54 N C -0.961 174.609 175.510 0.100 0.000 1.312 54 N CA -0.506 52.618 53.050 0.123 0.000 0.861 54 N CB 0.546 39.089 38.487 0.094 0.000 1.217 54 N HN 0.259 nan 8.380 nan 0.000 0.504 55 N N 2.028 120.791 118.700 0.103 0.000 2.420 55 N HA 0.169 4.909 4.740 -0.000 0.000 0.249 55 N C -0.447 175.107 175.510 0.073 0.000 1.033 55 N CA -0.138 52.957 53.050 0.075 0.000 0.944 55 N CB 1.095 39.619 38.487 0.061 0.000 1.113 55 N HN 0.146 nan 8.380 nan 0.000 0.502 56 R N 1.126 121.664 120.500 0.063 0.000 2.489 56 R HA 0.268 4.608 4.340 -0.000 0.000 0.287 56 R C 0.439 176.759 176.300 0.034 0.000 1.053 56 R CA -0.206 55.926 56.100 0.054 0.000 1.036 56 R CB 0.582 30.915 30.300 0.056 0.000 0.966 56 R HN 0.555 nan 8.270 nan 0.000 0.432 57 A N 5.662 128.495 122.820 0.021 0.000 2.327 57 A HA 0.251 4.571 4.320 -0.000 0.000 0.255 57 A C -1.883 175.702 177.584 0.001 0.000 1.099 57 A CA -1.221 50.820 52.037 0.006 0.000 0.801 57 A CB -0.338 18.661 19.000 -0.003 0.000 1.062 57 A HN 0.524 nan 8.150 nan 0.000 0.496 58 P HA 0.122 nan 4.420 nan 0.000 0.258 58 P C 0.746 178.045 177.300 -0.002 0.000 1.187 58 P CA 1.613 64.713 63.100 -0.001 0.000 0.767 58 P CB 0.185 31.883 31.700 -0.004 0.000 0.770 59 G N 2.065 110.868 108.800 0.006 0.000 2.176 59 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.253 59 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.253 59 G C 0.069 174.974 174.900 0.009 0.000 0.979 59 G CA -0.125 44.980 45.100 0.009 0.000 0.641 59 G HN 0.529 nan 8.290 nan 0.000 0.530 60 V N 2.423 122.336 119.914 -0.001 0.000 2.585 60 V HA 0.330 4.450 4.120 -0.000 0.000 0.296 60 V C -0.959 175.178 176.094 0.072 0.000 1.035 60 V CA -0.843 61.448 62.300 -0.014 0.000 1.084 60 V CB 0.858 32.640 31.823 -0.068 0.000 0.953 60 V HN 0.197 nan 8.190 nan 0.000 0.483 61 P HA 0.033 nan 4.420 nan 0.000 0.266 61 P C 0.516 177.958 177.300 0.237 0.000 1.193 61 P CA 0.188 63.415 63.100 0.212 0.000 0.770 61 P CB 0.558 32.437 31.700 0.298 0.000 0.836 62 A N 3.970 126.868 122.820 0.131 0.000 2.172 62 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 62 A C 1.838 179.462 177.584 0.066 0.000 1.154 62 A CA 1.062 53.154 52.037 0.091 0.000 0.701 62 A CB -0.806 18.223 19.000 0.048 0.000 0.789 62 A HN 0.678 nan 8.150 nan 0.000 0.465 63 R N -1.834 118.688 120.500 0.036 0.000 2.316 63 R HA 0.098 4.438 4.340 -0.000 0.000 0.202 63 R C -0.677 175.487 176.300 -0.227 0.000 1.029 63 R CA 0.198 56.224 56.100 -0.123 0.000 1.018 63 R CB -0.389 29.776 30.300 -0.226 0.000 0.888 63 R HN 0.327 nan 8.270 nan 0.000 0.471 64 F N 2.017 121.941 119.950 -0.044 0.000 2.410 64 F HA 0.312 4.839 4.527 -0.000 0.000 0.349 64 F C 0.335 176.094 175.800 -0.068 0.000 1.117 64 F CA -0.451 57.506 58.000 -0.072 0.000 1.104 64 F CB 1.719 40.695 39.000 -0.040 0.000 1.122 64 F HN 0.059 nan 8.300 nan 0.000 0.483 65 S N 1.658 117.387 115.700 0.048 0.000 2.569 65 S HA 0.926 5.396 4.470 -0.000 0.000 0.280 65 S C -0.625 173.954 174.600 -0.035 0.000 1.111 65 S CA -0.848 57.364 58.200 0.020 0.000 0.887 65 S CB 1.807 65.004 63.200 -0.004 0.000 1.095 65 S HN 0.869 nan 8.310 nan 0.000 0.476 66 G N 0.381 109.185 108.800 0.007 0.000 2.453 66 G HA2 0.778 4.737 3.960 -0.000 0.000 0.323 66 G HA3 0.778 4.737 3.960 -0.000 0.000 0.323 66 G C -0.632 174.308 174.900 0.067 0.000 1.198 66 G CA -0.429 44.683 45.100 0.019 0.000 0.959 66 G HN 1.703 nan 8.290 nan 0.000 0.482 67 S N -0.360 115.396 115.700 0.093 0.000 2.661 67 S HA 0.616 5.085 4.470 -0.000 0.000 0.268 67 S C -1.412 173.258 174.600 0.117 0.000 1.162 67 S CA -0.911 57.343 58.200 0.091 0.000 0.817 67 S CB 0.958 64.187 63.200 0.048 0.000 1.141 67 S HN 0.589 nan 8.310 nan 0.000 0.477 68 L N 1.233 122.511 121.223 0.092 0.000 2.296 68 L HA 0.621 4.960 4.340 -0.000 0.000 0.286 68 L C -1.037 175.872 176.870 0.064 0.000 1.023 68 L CA -0.637 54.256 54.840 0.089 0.000 0.812 68 L CB 1.154 43.258 42.059 0.074 0.000 1.223 68 L HN 0.587 nan 8.230 nan 0.000 0.421 69 I N 3.109 123.718 120.570 0.065 0.000 2.439 69 I HA 0.469 4.639 4.170 -0.000 0.000 0.283 69 I C 0.894 177.037 176.117 0.043 0.000 1.023 69 I CA -0.330 60.997 61.300 0.045 0.000 1.100 69 I CB 1.463 39.486 38.000 0.038 0.000 1.238 69 I HN 0.847 nan 8.210 nan 0.000 0.445 70 G N 5.866 114.686 108.800 0.033 0.000 2.565 70 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.295 70 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.295 70 G C 0.396 175.315 174.900 0.031 0.000 1.165 70 G CA 0.532 45.649 45.100 0.028 0.000 0.977 70 G HN 0.593 nan 8.290 nan 0.000 0.546 71 D N 1.989 122.408 120.400 0.032 0.000 2.339 71 D HA 0.243 4.883 4.640 -0.000 0.000 0.217 71 D C 1.065 177.391 176.300 0.042 0.000 1.050 71 D CA 0.797 54.815 54.000 0.030 0.000 0.856 71 D CB 0.340 41.154 40.800 0.023 0.000 0.922 71 D HN 0.467 nan 8.370 nan 0.000 0.518 72 K N -0.031 120.405 120.400 0.059 0.000 2.340 72 K HA 0.723 5.043 4.320 -0.000 0.000 0.244 72 K C -0.656 176.016 176.600 0.119 0.000 0.973 72 K CA -0.876 55.462 56.287 0.085 0.000 0.828 72 K CB 2.584 35.141 32.500 0.094 0.000 1.226 72 K HN -0.162 nan 8.250 nan 0.000 0.437 73 A N 0.890 123.809 122.820 0.165 0.000 2.304 73 A HA 0.766 5.086 4.320 -0.000 0.000 0.301 73 A C -0.861 176.950 177.584 0.378 0.000 1.132 73 A CA -0.356 51.836 52.037 0.258 0.000 0.819 73 A CB 0.787 19.954 19.000 0.279 0.000 1.094 73 A HN 0.688 nan 8.150 nan 0.000 0.492 74 A N 0.957 123.984 122.820 0.345 0.000 2.475 74 A HA 0.678 4.998 4.320 -0.000 0.000 0.301 74 A C -1.376 176.142 177.584 -0.110 0.000 1.059 74 A CA -0.447 51.700 52.037 0.184 0.000 0.710 74 A CB 1.330 20.364 19.000 0.057 0.000 1.288 74 A HN 1.570 nan 8.150 nan 0.000 0.408 75 L N 1.364 122.236 121.223 -0.584 0.000 2.325 75 L HA 0.724 5.064 4.340 -0.000 0.000 0.281 75 L C -0.470 176.118 176.870 -0.469 0.000 1.004 75 L CA 0.366 54.696 54.840 -0.850 0.000 0.823 75 L CB 1.819 42.898 42.059 -1.633 0.000 1.236 75 L HN 0.641 nan 8.230 nan 0.000 0.415 76 T N 6.397 120.770 114.554 -0.301 0.000 2.797 76 T HA 0.615 4.965 4.350 -0.000 0.000 0.279 76 T C -0.216 174.319 174.700 -0.275 0.000 0.991 76 T CA -0.107 61.849 62.100 -0.240 0.000 0.979 76 T CB 0.970 69.746 68.868 -0.154 0.000 0.943 76 T HN 0.422 nan 8.240 nan 0.000 0.444 77 I N 3.054 123.425 120.570 -0.332 0.000 2.390 77 I HA 0.242 4.412 4.170 -0.000 0.000 0.283 77 I C 0.183 176.109 176.117 -0.318 0.000 1.016 77 I CA -0.646 60.375 61.300 -0.465 0.000 1.151 77 I CB 1.389 39.034 38.000 -0.592 0.000 1.293 77 I HN 0.507 nan 8.210 nan 0.000 0.458 78 T N 4.659 119.050 114.554 -0.271 0.000 2.739 78 T HA 0.421 4.771 4.350 -0.000 0.000 0.298 78 T C 0.704 175.299 174.700 -0.174 0.000 0.929 78 T CA -0.236 61.757 62.100 -0.179 0.000 1.014 78 T CB 0.756 69.547 68.868 -0.129 0.000 0.914 78 T HN 1.016 nan 8.240 nan 0.000 0.509 79 G N 2.809 111.521 108.800 -0.148 0.000 2.545 79 G HA2 0.079 4.039 3.960 -0.000 0.000 0.279 79 G HA3 0.079 4.039 3.960 -0.000 0.000 0.279 79 G C 0.160 174.974 174.900 -0.144 0.000 1.131 79 G CA -0.582 44.446 45.100 -0.120 0.000 1.100 79 G HN 1.146 nan 8.290 nan 0.000 0.525 80 A N 0.894 123.625 122.820 -0.149 0.000 2.540 80 A HA 0.547 4.867 4.320 -0.000 0.000 0.239 80 A C 0.645 178.179 177.584 -0.083 0.000 1.061 80 A CA 0.512 52.463 52.037 -0.144 0.000 0.758 80 A CB 0.384 19.312 19.000 -0.119 0.000 0.991 80 A HN 0.614 nan 8.150 nan 0.000 0.502 81 Q N 1.711 121.475 119.800 -0.060 0.000 2.301 81 Q HA 0.337 4.677 4.340 -0.000 0.000 0.267 81 Q C -1.983 174.021 176.000 0.007 0.000 1.035 81 Q CA -2.169 53.623 55.803 -0.019 0.000 0.856 81 Q CB 1.035 29.773 28.738 -0.000 0.000 1.337 81 Q HN 0.400 nan 8.270 nan 0.000 0.450 82 P HA -0.220 nan 4.420 nan 0.000 0.216 82 P C 0.852 178.176 177.300 0.040 0.000 1.150 82 P CA 1.473 64.586 63.100 0.021 0.000 0.843 82 P CB 0.337 32.045 31.700 0.014 0.000 0.787 83 E N -0.783 119.447 120.200 0.050 0.000 2.478 83 E HA -0.153 4.197 4.350 -0.000 0.000 0.198 83 E C 0.600 177.270 176.600 0.117 0.000 1.046 83 E CA 0.933 57.373 56.400 0.068 0.000 0.870 83 E CB -0.900 28.841 29.700 0.068 0.000 0.818 83 E HN 0.294 nan 8.360 nan 0.000 0.527 84 D N 1.576 122.060 120.400 0.140 0.000 2.363 84 D HA -0.053 4.587 4.640 -0.000 0.000 0.220 84 D C 0.210 176.661 176.300 0.252 0.000 0.994 84 D CA 0.294 54.444 54.000 0.250 0.000 0.890 84 D CB -0.141 40.756 40.800 0.163 0.000 0.906 84 D HN 0.406 nan 8.370 nan 0.000 0.530 85 E N 0.680 120.963 120.200 0.138 0.000 2.383 85 E HA 0.290 4.640 4.350 -0.000 0.000 0.257 85 E C -0.552 176.093 176.600 0.076 0.000 1.079 85 E CA -0.270 56.198 56.400 0.112 0.000 0.934 85 E CB 0.241 29.975 29.700 0.057 0.000 0.978 85 E HN 0.117 nan 8.360 nan 0.000 0.462 86 A N 4.339 127.205 122.820 0.077 0.000 2.438 86 A HA 0.465 4.785 4.320 -0.000 0.000 0.301 86 A C -1.401 176.086 177.584 -0.162 0.000 1.101 86 A CA -0.836 51.129 52.037 -0.119 0.000 0.621 86 A CB 0.736 19.546 19.000 -0.317 0.000 1.350 86 A HN 0.540 nan 8.150 nan 0.000 0.496 87 I N 0.491 120.889 120.570 -0.286 0.000 2.412 87 I HA 0.468 4.638 4.170 -0.000 0.000 0.296 87 I C -1.371 174.486 176.117 -0.434 0.000 0.987 87 I CA -0.389 60.758 61.300 -0.254 0.000 1.180 87 I CB 1.330 39.198 38.000 -0.221 0.000 1.340 87 I HN 0.572 nan 8.210 nan 0.000 0.455 88 Y N 5.279 125.505 120.300 -0.123 0.000 2.341 88 Y HA 0.510 5.060 4.550 0.000 0.000 0.338 88 Y C -0.609 175.285 175.900 -0.010 0.000 0.965 88 Y CA -0.542 57.614 58.100 0.093 0.000 1.108 88 Y CB 1.446 40.044 38.460 0.230 0.000 1.180 88 Y HN 0.291 nan 8.280 nan 0.000 0.458 89 F N 2.174 122.384 119.950 0.433 0.000 2.482 89 F HA 0.505 5.032 4.527 -0.000 0.000 0.331 89 F C -0.002 175.888 175.800 0.150 0.000 1.115 89 F CA -0.913 57.279 58.000 0.319 0.000 0.955 89 F CB 1.196 40.409 39.000 0.355 0.000 1.136 89 F HN 0.454 nan 8.300 nan 0.000 0.452 90 c N 3.305 121.906 118.600 0.001 0.000 2.366 90 c HA 0.949 5.518 4.570 -0.000 0.000 0.345 90 c C -0.266 173.676 174.090 -0.246 0.000 1.209 90 c CA -0.167 55.806 56.329 -0.593 0.000 2.050 90 c CB -0.270 41.646 42.510 -0.991 0.000 2.359 90 c HN 0.956 nan 8.230 nan 0.000 0.527 91 A N 5.442 128.064 122.820 -0.331 0.000 2.515 91 A HA 0.826 5.146 4.320 -0.000 0.000 0.298 91 A C -1.509 176.093 177.584 0.031 0.000 1.059 91 A CA -0.511 51.338 52.037 -0.314 0.000 0.698 91 A CB 0.955 19.487 19.000 -0.780 0.000 1.289 91 A HN 0.912 nan 8.150 nan 0.000 0.404 92 L N 1.462 122.750 121.223 0.109 0.000 2.362 92 L HA 0.463 4.803 4.340 -0.000 0.000 0.271 92 L C -0.549 176.335 176.870 0.023 0.000 1.002 92 L CA -0.477 54.434 54.840 0.118 0.000 0.818 92 L CB 1.963 44.021 42.059 -0.002 0.000 1.298 92 L HN 0.859 nan 8.230 nan 0.000 0.420 93 W N 3.624 124.623 121.300 -0.501 0.000 2.387 93 W HA 0.419 5.079 4.660 -0.000 0.000 0.310 93 W C -0.628 175.657 176.519 -0.390 0.000 1.181 93 W CA -0.097 56.753 57.345 -0.825 0.000 1.333 93 W CB 1.538 30.350 29.460 -1.080 0.000 1.286 93 W HN 0.455 nan 8.180 nan 0.000 0.455 94 S N 5.406 120.731 115.700 -0.625 0.000 2.677 94 S HA 0.232 4.702 4.470 -0.000 0.000 0.283 94 S C -0.419 173.848 174.600 -0.555 0.000 1.159 94 S CA -0.440 57.473 58.200 -0.478 0.000 1.001 94 S CB 0.269 63.309 63.200 -0.266 0.000 1.032 94 S HN 0.666 nan 8.310 nan 0.000 0.487 95 N N 3.655 122.047 118.700 -0.513 0.000 2.727 95 N HA -0.169 4.571 4.740 -0.000 0.000 0.249 95 N C -0.468 174.783 175.510 -0.431 0.000 1.048 95 N CA 0.629 53.447 53.050 -0.386 0.000 0.714 95 N CB -1.330 36.993 38.487 -0.273 0.000 0.959 95 N HN 0.759 nan 8.380 nan 0.000 0.544 96 N N -1.519 116.610 118.700 -0.953 0.000 2.735 96 N HA -0.202 4.538 4.740 -0.000 0.000 0.248 96 N C -1.250 173.589 175.510 -1.118 0.000 1.083 96 N CA 1.320 53.598 53.050 -1.287 0.000 0.703 96 N CB -1.107 37.140 38.487 -0.400 0.000 1.005 96 N HN 0.695 nan 8.380 nan 0.000 0.550 97 H N -1.947 116.397 119.070 -1.210 0.000 2.806 97 H HA 0.460 5.016 4.556 -0.000 0.000 0.367 97 H C -0.580 174.580 175.328 -0.281 0.000 1.136 97 H CA -0.485 55.295 56.048 -0.447 0.000 1.178 97 H CB 0.538 30.167 29.762 -0.222 0.000 1.718 97 H HN 0.110 nan 8.280 nan 0.000 0.540 98 W N 3.484 124.961 121.300 0.296 0.000 2.338 98 W HA 0.442 5.102 4.660 -0.000 0.000 0.307 98 W C -0.575 175.954 176.519 0.016 0.000 1.167 98 W CA -0.341 57.102 57.345 0.163 0.000 1.208 98 W CB 0.821 30.315 29.460 0.057 0.000 1.228 98 W HN 0.259 nan 8.180 nan 0.000 0.499 99 I N 4.547 125.197 120.570 0.132 0.000 2.406 99 I HA 0.329 4.499 4.170 -0.000 0.000 0.290 99 I C -0.648 175.463 176.117 -0.010 0.000 0.999 99 I CA -1.551 59.807 61.300 0.097 0.000 1.124 99 I CB 0.657 38.682 38.000 0.042 0.000 1.289 99 I HN 0.176 nan 8.210 nan 0.000 0.441 100 F N 3.016 123.040 119.950 0.122 0.000 2.399 100 F HA 0.609 5.136 4.527 -0.000 0.000 0.334 100 F C 1.276 177.146 175.800 0.118 0.000 1.097 100 F CA -0.141 57.926 58.000 0.112 0.000 1.076 100 F CB 1.549 40.593 39.000 0.073 0.000 1.162 100 F HN 0.522 nan 8.300 nan 0.000 0.495 101 G N 0.624 109.604 108.800 0.300 0.000 2.616 101 G HA2 0.370 4.330 3.960 -0.000 0.000 0.268 101 G HA3 0.370 4.330 3.960 -0.000 0.000 0.268 101 G C 0.952 176.065 174.900 0.357 0.000 1.213 101 G CA -0.298 44.945 45.100 0.238 0.000 0.926 101 G HN 0.915 nan 8.290 nan 0.000 0.523 102 G N -1.459 107.489 108.800 0.247 0.000 2.920 102 G HA2 0.488 4.448 3.960 -0.000 0.000 0.208 102 G HA3 0.488 4.448 3.960 -0.000 0.000 0.208 102 G C 0.938 175.953 174.900 0.191 0.000 1.159 102 G CA 0.889 46.143 45.100 0.257 0.000 0.784 102 G HN 1.938 nan 8.290 nan 0.000 0.535 103 G N -1.327 107.473 108.800 0.001 0.000 2.785 103 G HA2 0.089 4.049 3.960 -0.000 0.000 0.686 103 G HA3 0.089 4.049 3.960 -0.000 0.000 0.686 103 G C -0.510 174.283 174.900 -0.179 0.000 1.155 103 G CA -0.409 44.386 45.100 -0.508 0.000 0.760 103 G HN 0.554 nan 8.290 nan 0.000 0.624 104 T N 2.212 116.705 114.554 -0.101 0.000 2.770 104 T HA 0.517 4.867 4.350 -0.000 0.000 0.283 104 T C 0.412 175.139 174.700 0.044 0.000 0.988 104 T CA -0.534 61.587 62.100 0.035 0.000 0.957 104 T CB 1.596 70.544 68.868 0.135 0.000 0.930 104 T HN 0.711 nan 8.240 nan 0.000 0.443 105 K N 3.673 124.089 120.400 0.027 0.000 2.285 105 K HA 0.391 4.710 4.320 -0.000 0.000 0.286 105 K C -0.729 175.923 176.600 0.086 0.000 1.072 105 K CA -0.723 55.590 56.287 0.043 0.000 0.913 105 K CB 0.337 32.847 32.500 0.015 0.000 1.067 105 K HN 0.345 nan 8.250 nan 0.000 0.479 106 L N 4.427 125.742 121.223 0.152 0.000 2.264 106 L HA 0.327 4.667 4.340 -0.000 0.000 0.289 106 L C -0.862 176.063 176.870 0.091 0.000 1.044 106 L CA 0.356 55.274 54.840 0.129 0.000 0.807 106 L CB 1.608 43.785 42.059 0.196 0.000 1.192 106 L HN 0.594 nan 8.230 nan 0.000 0.425 107 T N 4.673 119.257 114.554 0.049 0.000 2.794 107 T HA 0.568 4.918 4.350 -0.000 0.000 0.280 107 T C -0.625 174.088 174.700 0.023 0.000 0.987 107 T CA -0.365 61.756 62.100 0.034 0.000 0.993 107 T CB 1.303 70.184 68.868 0.021 0.000 0.939 107 T HN 0.343 nan 8.240 nan 0.000 0.449 108 V N 5.200 125.127 119.914 0.022 0.000 2.384 108 V HA 0.375 4.495 4.120 -0.000 0.000 0.287 108 V C 0.335 176.433 176.094 0.005 0.000 1.020 108 V CA -0.964 61.341 62.300 0.010 0.000 0.850 108 V CB 1.226 33.057 31.823 0.014 0.000 0.987 108 V HN 0.767 nan 8.190 nan 0.000 0.436 109 L N 4.565 125.787 121.223 -0.001 0.000 2.483 109 L HA 0.585 4.925 4.340 -0.000 0.000 0.275 109 L C 1.154 178.023 176.870 -0.002 0.000 1.220 109 L CA 1.191 56.030 54.840 -0.002 0.000 0.833 109 L CB 0.198 42.254 42.059 -0.005 0.000 1.102 109 L HN 0.993 nan 8.230 nan 0.000 0.490 110 G N 2.207 111.006 108.800 -0.001 0.000 2.447 110 G HA2 -0.134 3.825 3.960 -0.000 0.000 0.220 110 G HA3 -0.134 3.825 3.960 -0.000 0.000 0.220 110 G C -1.154 173.746 174.900 0.000 0.000 1.261 110 G CA -0.721 44.379 45.100 -0.001 0.000 1.000 110 G HN 0.543 nan 8.290 nan 0.000 0.515 111 Q N 0.226 120.026 119.800 0.000 0.000 2.245 111 Q HA 0.745 5.085 4.340 -0.000 0.000 0.256 111 Q C -1.249 174.752 176.000 0.002 0.000 0.942 111 Q CA -0.218 55.586 55.803 0.001 0.000 0.896 111 Q CB 1.869 30.607 28.738 -0.000 0.000 1.272 111 Q HN 1.267 nan 8.270 nan 0.000 0.442 127 G N 0.000 108.800 108.800 0.000 0.000 5.446 127 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 127 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 127 G CA 0.000 45.100 45.100 0.000 0.000 0.502 127 G HN 0.000 nan 8.290 nan 0.000 0.925