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 2qgv_1_I DATA FIRST_RESID 5 DATA SEQUENCE TPFDALWQRX LARGWTPVSE SRLDDWLTQA PDGVVLLSSD PKRTPEVSDN DATA SEQUENCE PVXIGELLHE FPDYTWQVAI ADLEQSEAIG DRFGAFRFPA TLVFTGGNYR DATA SEQUENCE GVLNGIHPWA ELINLXRGLV E 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.745 174.700 0.075 0.000 1.109 5 T CA 0.000 62.139 62.100 0.065 0.000 1.349 5 T CB 0.000 68.926 68.868 0.096 0.000 0.612 6 P HA 0.104 nan 4.420 nan 0.000 0.219 6 P C 1.504 178.884 177.300 0.132 0.000 1.154 6 P CA 0.487 63.641 63.100 0.091 0.000 0.826 6 P CB -0.126 31.626 31.700 0.086 0.000 0.795 7 F N 2.518 122.491 119.950 0.039 0.000 2.091 7 F HA -0.222 4.305 4.527 -0.000 0.000 0.299 7 F C 1.652 177.508 175.800 0.093 0.000 1.103 7 F CA 1.836 59.872 58.000 0.060 0.000 1.228 7 F CB -0.522 38.499 39.000 0.034 0.000 0.984 7 F HN -0.211 nan 8.300 nan 0.000 0.477 8 D N 0.896 121.231 120.400 -0.109 0.000 2.190 8 D HA -0.215 4.425 4.640 -0.000 0.000 0.200 8 D C 2.315 178.551 176.300 -0.107 0.000 0.992 8 D CA 1.391 55.275 54.000 -0.192 0.000 0.854 8 D CB -0.688 40.091 40.800 -0.035 0.000 0.936 8 D HN 0.469 nan 8.370 nan 0.000 0.462 9 A N 0.798 123.584 122.820 -0.056 0.000 1.898 9 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 9 A C 2.178 179.726 177.584 -0.061 0.000 1.181 9 A CA 0.858 52.874 52.037 -0.036 0.000 0.620 9 A CB -0.635 18.360 19.000 -0.010 0.000 0.819 9 A HN 0.260 nan 8.150 nan 0.000 0.442 10 L N -1.076 120.102 121.223 -0.075 0.000 2.131 10 L HA -0.114 4.225 4.340 -0.000 0.000 0.210 10 L C 2.211 179.019 176.870 -0.104 0.000 1.092 10 L CA 1.890 56.692 54.840 -0.063 0.000 0.759 10 L CB -0.494 41.576 42.059 0.017 0.000 0.903 10 L HN 0.680 nan 8.230 nan 0.000 0.435 11 W N 0.023 121.056 121.300 -0.444 0.000 2.379 11 W HA -0.180 4.479 4.660 -0.000 0.000 0.307 11 W C 2.160 178.539 176.519 -0.234 0.000 1.200 11 W CA 1.334 58.441 57.345 -0.398 0.000 1.297 11 W CB -0.117 28.993 29.460 -0.583 0.000 1.140 11 W HN 0.277 nan 8.180 nan 0.000 0.507 12 Q N 0.838 120.621 119.800 -0.029 0.000 2.061 12 Q HA -0.116 4.224 4.340 -0.000 0.000 0.204 12 Q C 1.428 177.303 176.000 -0.208 0.000 0.984 12 Q CA 1.309 57.051 55.803 -0.103 0.000 0.846 12 Q CB -0.861 27.857 28.738 -0.034 0.000 0.902 12 Q HN 0.312 nan 8.270 nan 0.000 0.421 16 A N 0.317 122.959 122.820 -0.296 0.000 2.234 16 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 16 A C 1.965 179.365 177.584 -0.308 0.000 1.167 16 A CA 1.576 53.468 52.037 -0.243 0.000 0.698 16 A CB -0.530 18.351 19.000 -0.200 0.000 0.779 16 A HN 0.378 nan 8.150 nan 0.000 0.475 17 R N -2.106 118.094 120.500 -0.500 0.000 2.300 17 R HA 0.213 4.553 4.340 -0.000 0.000 0.199 17 R C 1.489 177.518 176.300 -0.451 0.000 0.920 17 R CA 0.656 56.369 56.100 -0.645 0.000 1.046 17 R CB 0.074 29.540 30.300 -1.389 0.000 0.984 17 R HN 0.651 nan 8.270 nan 0.000 0.493 18 G N -0.100 108.530 108.800 -0.283 0.000 2.258 18 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.233 18 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.233 18 G C -0.186 174.770 174.900 0.093 0.000 1.006 18 G CA -0.183 44.882 45.100 -0.058 0.000 0.620 18 G HN 0.110 nan 8.290 nan 0.000 0.511 19 W N 2.483 123.721 121.300 -0.103 0.000 2.274 19 W HA 0.458 5.118 4.660 -0.000 0.000 0.345 19 W C 1.126 177.540 176.519 -0.175 0.000 1.265 19 W CA 0.497 57.766 57.345 -0.128 0.000 1.293 19 W CB -0.553 28.793 29.460 -0.189 0.000 1.175 19 W HN 0.505 nan 8.180 nan 0.000 0.577 20 T N 0.815 115.416 114.554 0.078 0.000 2.795 20 T HA 0.487 4.837 4.350 -0.000 0.000 0.282 20 T C -2.446 172.153 174.700 -0.168 0.000 0.980 20 T CA -2.471 59.607 62.100 -0.036 0.000 1.012 20 T CB 1.800 70.696 68.868 0.046 0.000 0.936 20 T HN -0.046 nan 8.240 nan 0.000 0.457 21 P HA 0.378 nan 4.420 nan 0.000 0.269 21 P C -0.851 176.422 177.300 -0.044 0.000 1.215 21 P CA -0.548 62.557 63.100 0.009 0.000 0.780 21 P CB 0.711 32.566 31.700 0.259 0.000 0.898 22 V N 1.663 121.566 119.914 -0.018 0.000 2.851 22 V HA 0.476 4.596 4.120 -0.000 0.000 0.307 22 V C -0.804 175.292 176.094 0.003 0.000 1.129 22 V CA -0.384 61.862 62.300 -0.088 0.000 0.932 22 V CB 2.202 33.840 31.823 -0.310 0.000 1.024 22 V HN 0.678 nan 8.190 nan 0.000 0.426 23 S N 4.370 120.082 115.700 0.020 0.000 2.651 23 S HA 0.503 4.972 4.470 -0.000 0.000 0.291 23 S C 0.769 175.390 174.600 0.035 0.000 1.141 23 S CA -0.438 57.783 58.200 0.034 0.000 1.027 23 S CB 1.850 65.073 63.200 0.038 0.000 1.043 23 S HN 0.836 nan 8.310 nan 0.000 0.530 24 E N 1.910 122.135 120.200 0.040 0.000 2.023 24 E HA -0.175 4.174 4.350 -0.000 0.000 0.196 24 E C 1.640 178.273 176.600 0.054 0.000 1.003 24 E CA 1.917 58.349 56.400 0.053 0.000 0.809 24 E CB -0.608 29.122 29.700 0.050 0.000 0.755 24 E HN 0.830 nan 8.360 nan 0.000 0.449 25 S N 0.220 115.946 115.700 0.043 0.000 3.077 25 S HA 0.007 4.477 4.470 -0.000 0.000 0.244 25 S C 1.056 175.685 174.600 0.048 0.000 1.013 25 S CA 0.281 58.505 58.200 0.040 0.000 1.121 25 S CB -0.214 63.005 63.200 0.031 0.000 0.847 25 S HN 0.198 nan 8.310 nan 0.000 0.514 26 R N -1.510 119.026 120.500 0.061 0.000 2.467 26 R HA 0.161 4.501 4.340 -0.000 0.000 0.253 26 R C 1.201 177.569 176.300 0.113 0.000 0.910 26 R CA 0.168 56.314 56.100 0.077 0.000 1.167 26 R CB -0.669 29.676 30.300 0.074 0.000 1.748 26 R HN 0.419 nan 8.270 nan 0.000 0.465 27 L N 2.512 123.798 121.223 0.105 0.000 2.021 27 L HA -0.203 4.136 4.340 -0.000 0.000 0.215 27 L C 1.517 178.479 176.870 0.154 0.000 1.074 27 L CA 2.186 57.111 54.840 0.142 0.000 0.760 27 L CB -0.381 41.748 42.059 0.117 0.000 0.889 27 L HN 0.088 nan 8.230 nan 0.000 0.433 28 D N -0.024 120.430 120.400 0.090 0.000 2.137 28 D HA -0.241 4.399 4.640 -0.000 0.000 0.189 28 D C 1.755 178.071 176.300 0.027 0.000 0.998 28 D CA 1.972 55.997 54.000 0.041 0.000 0.839 28 D CB -0.444 40.377 40.800 0.034 0.000 0.962 28 D HN 0.468 nan 8.370 nan 0.000 0.446 29 D N -0.238 120.193 120.400 0.052 0.000 2.158 29 D HA -0.169 4.471 4.640 -0.000 0.000 0.197 29 D C 1.864 178.186 176.300 0.036 0.000 0.995 29 D CA 0.621 54.643 54.000 0.036 0.000 0.846 29 D CB -0.488 40.346 40.800 0.056 0.000 0.941 29 D HN 0.373 nan 8.370 nan 0.000 0.456 30 W N 1.298 122.567 121.300 -0.051 0.000 2.354 30 W HA -0.175 4.485 4.660 -0.000 0.000 0.315 30 W C 1.981 178.443 176.519 -0.096 0.000 1.206 30 W CA 0.735 58.045 57.345 -0.058 0.000 1.290 30 W CB -0.555 28.872 29.460 -0.057 0.000 1.152 30 W HN -0.135 nan 8.180 nan 0.000 0.489 31 L N 0.848 121.962 121.223 -0.182 0.000 1.997 31 L HA -0.301 4.039 4.340 -0.000 0.000 0.216 31 L C 2.518 179.143 176.870 -0.408 0.000 1.074 31 L CA 2.831 57.406 54.840 -0.442 0.000 0.763 31 L CB -1.793 40.056 42.059 -0.349 0.000 0.890 31 L HN 0.088 nan 8.230 nan 0.000 0.434 32 T N -0.456 113.953 114.554 -0.243 0.000 2.737 32 T HA -0.247 4.103 4.350 -0.000 0.000 0.269 32 T C 1.462 176.033 174.700 -0.215 0.000 1.040 32 T CA 1.544 63.534 62.100 -0.183 0.000 1.142 32 T CB -0.374 68.431 68.868 -0.106 0.000 0.861 32 T HN 0.539 nan 8.240 nan 0.000 0.456 33 Q N 1.157 120.793 119.800 -0.274 0.000 2.320 33 Q HA 0.544 4.884 4.340 -0.000 0.000 0.201 33 Q C 0.678 176.448 176.000 -0.384 0.000 0.910 33 Q CA 0.257 55.907 55.803 -0.255 0.000 0.946 33 Q CB 0.026 28.654 28.738 -0.183 0.000 1.062 33 Q HN 0.417 nan 8.270 nan 0.000 0.503 34 A N 1.304 123.785 122.820 -0.564 0.000 3.365 34 A HA 0.378 4.698 4.320 -0.000 0.000 0.258 34 A C -1.997 175.312 177.584 -0.458 0.000 0.964 34 A CA -0.962 50.670 52.037 -0.675 0.000 0.988 34 A CB 0.592 18.660 19.000 -1.553 0.000 1.193 34 A HN 0.147 nan 8.150 nan 0.000 0.508 35 P HA -0.119 nan 4.420 nan 0.000 0.218 35 P C -0.326 176.937 177.300 -0.061 0.000 1.146 35 P CA 1.364 64.381 63.100 -0.139 0.000 0.813 35 P CB 0.142 31.784 31.700 -0.097 0.000 0.778 36 D N -0.390 119.966 120.400 -0.073 0.000 2.454 36 D HA 0.587 5.227 4.640 -0.000 0.000 0.247 36 D C 0.195 176.612 176.300 0.194 0.000 1.129 36 D CA -0.054 53.930 54.000 -0.025 0.000 0.877 36 D CB 1.007 41.716 40.800 -0.152 0.000 1.082 36 D HN 0.053 nan 8.370 nan 0.000 0.537 37 G N -0.120 108.959 108.800 0.465 0.000 2.506 37 G HA2 0.540 4.500 3.960 -0.000 0.000 0.292 37 G HA3 0.540 4.500 3.960 -0.000 0.000 0.292 37 G C -1.355 173.870 174.900 0.541 0.000 1.425 37 G CA -0.614 44.838 45.100 0.586 0.000 0.788 37 G HN 0.453 nan 8.290 nan 0.000 0.490 38 V N -2.595 117.483 119.914 0.273 0.000 3.001 38 V HA 0.918 5.038 4.120 -0.000 0.000 0.314 38 V C -0.677 175.393 176.094 -0.041 0.000 1.099 38 V CA -1.176 61.139 62.300 0.025 0.000 0.989 38 V CB 1.722 33.325 31.823 -0.366 0.000 1.040 38 V HN 0.912 nan 8.190 nan 0.000 0.434 39 V N 3.643 123.488 119.914 -0.116 0.000 2.443 39 V HA 0.470 4.590 4.120 -0.000 0.000 0.293 39 V C -0.451 175.472 176.094 -0.286 0.000 1.021 39 V CA -0.382 61.769 62.300 -0.247 0.000 0.848 39 V CB 1.159 32.880 31.823 -0.170 0.000 0.998 39 V HN 0.780 nan 8.190 nan 0.000 0.424 40 L N 6.002 127.037 121.223 -0.313 0.000 2.331 40 L HA 0.432 4.772 4.340 -0.000 0.000 0.278 40 L C -0.093 176.629 176.870 -0.246 0.000 1.106 40 L CA 0.473 55.152 54.840 -0.268 0.000 0.824 40 L CB 0.631 42.561 42.059 -0.215 0.000 1.142 40 L HN 0.423 nan 8.230 nan 0.000 0.443 41 L N 2.935 123.937 121.223 -0.369 0.000 2.322 41 L HA 0.668 5.008 4.340 -0.000 0.000 0.281 41 L C -0.206 176.340 176.870 -0.541 0.000 1.014 41 L CA -0.313 54.196 54.840 -0.551 0.000 0.815 41 L CB 1.642 43.086 42.059 -1.026 0.000 1.247 41 L HN 0.689 nan 8.230 nan 0.000 0.421 42 S N 0.951 116.534 115.700 -0.195 0.000 2.667 42 S HA 0.728 5.198 4.470 -0.000 0.000 0.292 42 S C -0.602 174.177 174.600 0.297 0.000 1.126 42 S CA -0.773 57.465 58.200 0.064 0.000 0.881 42 S CB 2.253 65.578 63.200 0.209 0.000 1.132 42 S HN 0.521 nan 8.310 nan 0.000 0.492 43 S N 0.131 115.998 115.700 0.278 0.000 2.806 43 S HA 0.514 4.984 4.470 -0.000 0.000 0.315 43 S C -1.140 173.490 174.600 0.050 0.000 1.127 43 S CA -0.678 57.629 58.200 0.178 0.000 0.918 43 S CB 1.040 64.346 63.200 0.176 0.000 1.240 43 S HN 0.799 nan 8.310 nan 0.000 0.552 44 D N 1.482 121.865 120.400 -0.029 0.000 2.401 44 D HA 0.225 4.865 4.640 -0.000 0.000 0.254 44 D C -1.851 174.481 176.300 0.053 0.000 1.192 44 D CA -1.638 52.335 54.000 -0.046 0.000 0.885 44 D CB 1.085 41.841 40.800 -0.074 0.000 1.147 44 D HN -0.001 nan 8.370 nan 0.000 0.478 45 P HA -0.090 nan 4.420 nan 0.000 0.228 45 P C 0.455 177.806 177.300 0.084 0.000 1.151 45 P CA 1.004 64.181 63.100 0.129 0.000 0.770 45 P CB 0.377 32.189 31.700 0.187 0.000 0.786 46 K N -0.926 119.514 120.400 0.066 0.000 2.099 46 K HA 0.027 4.347 4.320 -0.000 0.000 0.203 46 K C 2.096 178.715 176.600 0.031 0.000 1.047 46 K CA 0.770 57.084 56.287 0.045 0.000 0.963 46 K CB -0.576 31.946 32.500 0.036 0.000 0.759 46 K HN -0.162 nan 8.250 nan 0.000 0.451 47 R N 1.010 121.523 120.500 0.023 0.000 2.241 47 R HA -0.030 4.310 4.340 -0.000 0.000 0.224 47 R C -0.333 175.981 176.300 0.023 0.000 1.101 47 R CA 1.356 57.465 56.100 0.014 0.000 0.995 47 R CB -0.086 30.215 30.300 0.002 0.000 0.870 47 R HN 0.209 nan 8.270 nan 0.000 0.463 48 T N -1.434 113.142 114.554 0.036 0.000 4.009 48 T HA 0.195 4.545 4.350 -0.000 0.000 0.323 48 T C -2.606 172.126 174.700 0.053 0.000 0.760 48 T CA -1.183 60.941 62.100 0.041 0.000 0.987 48 T CB 1.368 70.262 68.868 0.045 0.000 1.070 48 T HN -0.015 nan 8.240 nan 0.000 0.471 49 P HA 0.009 nan 4.420 nan 0.000 0.231 49 P C 0.891 178.219 177.300 0.047 0.000 1.158 49 P CA 0.613 63.743 63.100 0.050 0.000 0.763 49 P CB 0.331 32.055 31.700 0.039 0.000 0.805 50 E N -0.012 120.212 120.200 0.041 0.000 2.409 50 E HA -0.047 4.303 4.350 -0.000 0.000 0.198 50 E C 2.005 178.629 176.600 0.040 0.000 1.024 50 E CA 0.536 56.955 56.400 0.031 0.000 0.861 50 E CB -0.806 28.907 29.700 0.021 0.000 0.788 50 E HN 0.239 nan 8.360 nan 0.000 0.521 51 V N 0.946 120.898 119.914 0.063 0.000 2.453 51 V HA -0.153 3.967 4.120 -0.000 0.000 0.247 51 V C 2.141 178.283 176.094 0.080 0.000 1.048 51 V CA 1.519 63.868 62.300 0.081 0.000 1.049 51 V CB -0.477 31.420 31.823 0.122 0.000 0.672 51 V HN 0.174 nan 8.190 nan 0.000 0.457 52 S N -0.040 115.707 115.700 0.079 0.000 2.507 52 S HA -0.141 4.329 4.470 -0.000 0.000 0.235 52 S C 1.454 176.084 174.600 0.050 0.000 0.988 52 S CA 0.918 59.159 58.200 0.069 0.000 0.944 52 S CB -0.331 62.905 63.200 0.060 0.000 0.762 52 S HN 0.591 nan 8.310 nan 0.000 0.526 53 D N 1.119 121.545 120.400 0.043 0.000 2.347 53 D HA 0.066 4.706 4.640 -0.000 0.000 0.213 53 D C 1.662 177.989 176.300 0.044 0.000 0.985 53 D CA 0.235 54.258 54.000 0.038 0.000 0.879 53 D CB -0.291 40.525 40.800 0.028 0.000 0.919 53 D HN 0.175 nan 8.370 nan 0.000 0.526 54 N N 0.680 119.406 118.700 0.044 0.000 2.084 54 N HA -0.079 4.661 4.740 -0.000 0.000 0.190 54 N C -1.099 174.469 175.510 0.096 0.000 1.030 54 N CA 0.988 54.062 53.050 0.040 0.000 0.849 54 N CB -0.816 37.679 38.487 0.013 0.000 1.012 54 N HN 0.108 nan 8.380 nan 0.000 0.423 55 P HA -0.136 nan 4.420 nan 0.000 0.215 55 P C 0.459 177.894 177.300 0.223 0.000 1.163 55 P CA 0.871 64.129 63.100 0.263 0.000 0.894 55 P CB -0.003 31.752 31.700 0.091 0.000 0.791 59 G N 1.675 110.587 108.800 0.186 0.000 2.446 59 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.217 59 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.217 59 G C 1.275 176.297 174.900 0.204 0.000 1.168 59 G CA 1.221 46.487 45.100 0.278 0.000 0.771 59 G HN 0.302 nan 8.290 nan 0.000 0.551 60 E N 0.389 120.704 120.200 0.193 0.000 2.015 60 E HA -0.068 4.282 4.350 -0.000 0.000 0.191 60 E C 2.506 179.294 176.600 0.313 0.000 0.991 60 E CA 0.398 56.943 56.400 0.242 0.000 0.802 60 E CB -1.028 28.843 29.700 0.285 0.000 0.759 60 E HN 0.268 nan 8.360 nan 0.000 0.447 61 L N 1.508 122.882 121.223 0.252 0.000 2.030 61 L HA -0.249 4.091 4.340 -0.000 0.000 0.222 61 L C 2.389 179.407 176.870 0.246 0.000 1.082 61 L CA 1.693 56.652 54.840 0.198 0.000 0.785 61 L CB -0.928 41.115 42.059 -0.026 0.000 0.895 61 L HN 0.122 nan 8.230 nan 0.000 0.439 62 L N -1.655 119.601 121.223 0.054 0.000 2.079 62 L HA -0.271 4.069 4.340 -0.000 0.000 0.210 62 L C 2.607 179.720 176.870 0.405 0.000 1.081 62 L CA 1.582 56.439 54.840 0.028 0.000 0.752 62 L CB -1.022 40.915 42.059 -0.203 0.000 0.896 62 L HN 0.512 nan 8.230 nan 0.000 0.433 63 H N 0.939 120.176 119.070 0.280 0.000 2.518 63 H HA -0.102 4.454 4.556 -0.000 0.000 0.289 63 H C 1.133 176.633 175.328 0.287 0.000 1.051 63 H CA 0.965 57.176 56.048 0.272 0.000 1.280 63 H CB 0.417 30.302 29.762 0.205 0.000 1.380 63 H HN 0.379 nan 8.280 nan 0.000 0.566 64 E N -0.180 120.302 120.200 0.469 0.000 2.403 64 E HA 0.021 4.371 4.350 -0.000 0.000 0.188 64 E C -0.520 176.069 176.600 -0.018 0.000 1.056 64 E CA -0.006 56.555 56.400 0.267 0.000 0.892 64 E CB -0.156 29.722 29.700 0.296 0.000 1.049 64 E HN 0.350 nan 8.360 nan 0.000 0.465 65 F N -0.320 119.808 119.950 0.297 0.000 2.577 65 F HA 0.281 4.808 4.527 -0.000 0.000 0.359 65 F C -1.884 174.137 175.800 0.368 0.000 1.535 65 F CA -1.927 56.317 58.000 0.407 0.000 1.093 65 F CB 1.448 40.848 39.000 0.666 0.000 1.613 65 F HN -0.112 nan 8.300 nan 0.000 0.558 66 P HA -0.177 nan 4.420 nan 0.000 0.216 66 P C 1.398 178.691 177.300 -0.013 0.000 1.150 66 P CA 1.429 64.586 63.100 0.096 0.000 0.843 66 P CB 0.342 32.034 31.700 -0.013 0.000 0.787 67 D N -1.829 118.507 120.400 -0.107 0.000 2.244 67 D HA -0.170 4.469 4.640 -0.000 0.000 0.197 67 D C 0.225 176.181 176.300 -0.574 0.000 1.006 67 D CA 1.261 55.024 54.000 -0.396 0.000 0.888 67 D CB -0.400 40.014 40.800 -0.643 0.000 0.912 67 D HN 0.282 nan 8.370 nan 0.000 0.452 68 Y N -1.338 118.775 120.300 -0.311 0.000 2.387 68 Y HA 0.281 4.830 4.550 -0.000 0.000 0.336 68 Y C 1.111 176.736 175.900 -0.458 0.000 1.067 68 Y CA -0.839 56.916 58.100 -0.576 0.000 1.114 68 Y CB 1.491 39.194 38.460 -1.263 0.000 1.208 68 Y HN -0.404 nan 8.280 nan 0.000 0.458 69 T N 3.989 118.451 114.554 -0.154 0.000 4.099 69 T HA 0.102 4.452 4.350 -0.000 0.000 0.223 69 T C -0.438 174.317 174.700 0.092 0.000 0.968 69 T CA -0.455 61.633 62.100 -0.020 0.000 0.966 69 T CB -1.197 67.655 68.868 -0.027 0.000 1.328 69 T HN 0.503 nan 8.240 nan 0.000 0.783 70 W N 2.455 123.826 121.300 0.118 0.000 2.476 70 W HA 0.064 4.724 4.660 -0.000 0.000 0.338 70 W C 0.923 177.487 176.519 0.075 0.000 1.328 70 W CA -0.683 56.712 57.345 0.082 0.000 1.300 70 W CB 0.310 29.818 29.460 0.080 0.000 1.252 70 W HN 0.308 nan 8.180 nan 0.000 0.568 71 Q N 2.446 122.478 119.800 0.387 0.000 2.340 71 Q HA 0.394 4.734 4.340 -0.000 0.000 0.268 71 Q C -1.061 175.144 176.000 0.342 0.000 1.031 71 Q CA -0.685 55.303 55.803 0.309 0.000 0.804 71 Q CB 2.280 31.147 28.738 0.214 0.000 1.286 71 Q HN 0.251 nan 8.270 nan 0.000 0.448 72 V N 2.079 122.065 119.914 0.120 0.000 2.370 72 V HA 0.642 4.762 4.120 -0.000 0.000 0.279 72 V C -0.136 175.791 176.094 -0.279 0.000 1.029 72 V CA -0.621 61.500 62.300 -0.299 0.000 0.870 72 V CB 1.054 32.112 31.823 -1.275 0.000 0.984 72 V HN 0.803 nan 8.190 nan 0.000 0.451 73 A N 6.454 128.965 122.820 -0.515 0.000 2.325 73 A HA 0.964 5.284 4.320 -0.000 0.000 0.333 73 A C -0.466 176.814 177.584 -0.506 0.000 1.155 73 A CA -0.658 50.896 52.037 -0.805 0.000 0.814 73 A CB 1.015 18.962 19.000 -1.756 0.000 1.206 73 A HN 0.998 nan 8.150 nan 0.000 0.482 74 I N -1.285 119.070 120.570 -0.358 0.000 2.689 74 I HA 0.876 5.046 4.170 -0.000 0.000 0.299 74 I C -0.206 175.901 176.117 -0.018 0.000 1.059 74 I CA -1.039 60.146 61.300 -0.191 0.000 1.055 74 I CB 2.361 40.230 38.000 -0.219 0.000 1.243 74 I HN 0.633 nan 8.210 nan 0.000 0.425 75 A N 3.543 126.436 122.820 0.121 0.000 2.343 75 A HA 0.647 4.967 4.320 -0.000 0.000 0.316 75 A C -0.889 176.945 177.584 0.417 0.000 1.104 75 A CA -0.589 51.579 52.037 0.218 0.000 0.768 75 A CB 1.048 20.076 19.000 0.047 0.000 1.213 75 A HN 0.880 nan 8.150 nan 0.000 0.456 76 D N 1.836 122.450 120.400 0.356 0.000 2.377 76 D HA 0.256 4.896 4.640 -0.000 0.000 0.245 76 D C 1.326 177.690 176.300 0.108 0.000 1.196 76 D CA -0.583 53.563 54.000 0.244 0.000 0.962 76 D CB 0.235 40.908 40.800 -0.212 0.000 1.127 76 D HN 0.331 nan 8.370 nan 0.000 0.471 77 L N -0.492 120.683 121.223 -0.080 0.000 2.058 77 L HA -0.319 4.021 4.340 -0.000 0.000 0.226 77 L C 2.228 179.062 176.870 -0.060 0.000 1.089 77 L CA 2.126 56.852 54.840 -0.189 0.000 0.799 77 L CB -0.793 40.997 42.059 -0.448 0.000 0.900 77 L HN 0.456 nan 8.230 nan 0.000 0.442 78 E N -0.548 119.612 120.200 -0.067 0.000 2.047 78 E HA -0.198 4.152 4.350 -0.000 0.000 0.191 78 E C 2.226 178.833 176.600 0.013 0.000 0.987 78 E CA 0.798 57.179 56.400 -0.031 0.000 0.799 78 E CB -0.179 29.496 29.700 -0.041 0.000 0.752 78 E HN 0.285 nan 8.360 nan 0.000 0.449 79 Q N -0.153 119.661 119.800 0.022 0.000 2.291 79 Q HA 0.065 4.405 4.340 -0.000 0.000 0.205 79 Q C 2.064 178.107 176.000 0.071 0.000 0.970 79 Q CA 0.819 56.648 55.803 0.044 0.000 0.876 79 Q CB -0.204 28.562 28.738 0.045 0.000 0.935 79 Q HN 0.091 nan 8.270 nan 0.000 0.455 80 S N 0.165 115.924 115.700 0.100 0.000 2.402 80 S HA -0.121 4.349 4.470 -0.000 0.000 0.229 80 S C 1.472 176.235 174.600 0.272 0.000 1.021 80 S CA 0.973 59.263 58.200 0.150 0.000 0.974 80 S CB -0.012 63.304 63.200 0.193 0.000 0.800 80 S HN 0.450 nan 8.310 nan 0.000 0.484 81 E N 1.075 121.389 120.200 0.191 0.000 2.072 81 E HA -0.012 4.338 4.350 -0.000 0.000 0.190 81 E C 2.378 179.023 176.600 0.074 0.000 0.982 81 E CA 0.880 57.346 56.400 0.109 0.000 0.803 81 E CB -0.210 29.502 29.700 0.020 0.000 0.755 81 E HN 0.480 nan 8.360 nan 0.000 0.453 82 A N 1.373 124.233 122.820 0.066 0.000 1.902 82 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 82 A C 2.184 179.815 177.584 0.078 0.000 1.181 82 A CA 1.059 53.129 52.037 0.055 0.000 0.623 82 A CB -0.568 18.459 19.000 0.045 0.000 0.818 82 A HN 0.116 nan 8.150 nan 0.000 0.443 83 I N -0.402 120.230 120.570 0.103 0.000 2.202 83 I HA -0.177 3.992 4.170 -0.000 0.000 0.242 83 I C 2.748 178.985 176.117 0.199 0.000 1.091 83 I CA 1.064 62.461 61.300 0.162 0.000 1.368 83 I CB -0.738 37.316 38.000 0.091 0.000 1.058 83 I HN 0.398 nan 8.210 nan 0.000 0.410 84 G N 0.760 109.642 108.800 0.137 0.000 2.469 84 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.219 84 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.219 84 G C 1.196 176.023 174.900 -0.121 0.000 1.150 84 G CA 1.204 46.359 45.100 0.093 0.000 0.763 84 G HN 0.314 nan 8.290 nan 0.000 0.561 85 D N -0.295 120.032 120.400 -0.121 0.000 2.219 85 D HA -0.051 4.589 4.640 -0.000 0.000 0.205 85 D C 2.317 178.591 176.300 -0.044 0.000 0.970 85 D CA 0.491 54.406 54.000 -0.142 0.000 0.851 85 D CB -0.170 40.638 40.800 0.012 0.000 0.943 85 D HN 0.385 nan 8.370 nan 0.000 0.488 86 R N -0.596 119.889 120.500 -0.024 0.000 2.276 86 R HA 0.017 4.357 4.340 -0.000 0.000 0.203 86 R C 0.433 176.495 176.300 -0.397 0.000 1.017 86 R CA 0.493 56.487 56.100 -0.177 0.000 1.010 86 R CB 0.041 30.224 30.300 -0.195 0.000 0.900 86 R HN 0.089 nan 8.270 nan 0.000 0.469 87 F N -1.000 118.896 119.950 -0.090 0.000 2.791 87 F HA 0.349 4.876 4.527 -0.000 0.000 0.316 87 F C 1.110 176.905 175.800 -0.008 0.000 1.134 87 F CA 0.143 58.091 58.000 -0.086 0.000 1.222 87 F CB 1.509 40.370 39.000 -0.232 0.000 1.034 87 F HN 0.129 nan 8.300 nan 0.000 0.516 88 G N 1.202 110.053 108.800 0.085 0.000 2.212 88 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.267 88 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.267 88 G C 0.497 175.393 174.900 -0.007 0.000 1.002 88 G CA 0.239 45.422 45.100 0.139 0.000 0.729 88 G HN 0.671 nan 8.290 nan 0.000 0.517 89 A N -0.219 122.511 122.820 -0.149 0.000 2.797 89 A HA 0.667 4.987 4.320 -0.000 0.000 0.296 89 A C 0.401 177.913 177.584 -0.121 0.000 1.580 89 A CA -0.095 51.942 52.037 0.001 0.000 1.277 89 A CB -0.358 18.698 19.000 0.095 0.000 1.101 89 A HN 0.511 nan 8.150 nan 0.000 0.562 90 F N 1.070 121.117 119.950 0.162 0.000 2.730 90 F HA 0.315 4.842 4.527 -0.000 0.000 0.295 90 F C 1.031 176.850 175.800 0.030 0.000 1.143 90 F CA -0.006 58.017 58.000 0.038 0.000 1.367 90 F CB 0.380 39.386 39.000 0.010 0.000 0.970 90 F HN 0.536 nan 8.300 nan 0.000 0.514 91 R N 0.763 121.429 120.500 0.277 0.000 2.680 91 R HA 0.309 4.649 4.340 -0.000 0.000 0.278 91 R C -1.629 174.916 176.300 0.408 0.000 1.582 91 R CA -0.296 55.952 56.100 0.246 0.000 1.177 91 R CB -0.286 30.123 30.300 0.181 0.000 1.232 91 R HN 0.080 nan 8.270 nan 0.000 0.528 92 F N 3.736 123.696 119.950 0.017 0.000 2.375 92 F HA 0.498 5.025 4.527 -0.000 0.000 0.333 92 F C -1.352 174.445 175.800 -0.004 0.000 1.104 92 F CA -2.610 55.389 58.000 -0.001 0.000 1.149 92 F CB 1.351 40.351 39.000 0.000 0.000 1.190 92 F HN 0.291 nan 8.300 nan 0.000 0.533 93 P HA 0.241 nan 4.420 nan 0.000 0.271 93 P C -1.294 175.943 177.300 -0.105 0.000 1.216 93 P CA -0.133 62.948 63.100 -0.032 0.000 0.776 93 P CB 1.000 32.682 31.700 -0.030 0.000 0.881 94 A N 1.799 124.442 122.820 -0.295 0.000 2.515 94 A HA 0.789 5.109 4.320 -0.000 0.000 0.296 94 A C -0.952 176.474 177.584 -0.264 0.000 1.094 94 A CA -0.420 51.484 52.037 -0.222 0.000 0.718 94 A CB 1.255 20.134 19.000 -0.202 0.000 1.307 94 A HN 0.414 nan 8.150 nan 0.000 0.408 95 T N 2.110 116.540 114.554 -0.207 0.000 2.890 95 T HA 0.485 4.834 4.350 -0.000 0.000 0.295 95 T C -0.446 174.111 174.700 -0.239 0.000 0.993 95 T CA -0.277 61.677 62.100 -0.244 0.000 0.979 95 T CB 0.615 69.335 68.868 -0.247 0.000 0.967 95 T HN 0.483 nan 8.240 nan 0.000 0.441 96 L N 3.176 124.237 121.223 -0.270 0.000 2.380 96 L HA 0.524 4.863 4.340 -0.000 0.000 0.273 96 L C -0.193 176.465 176.870 -0.353 0.000 1.138 96 L CA -0.752 53.891 54.840 -0.328 0.000 0.832 96 L CB 0.818 42.593 42.059 -0.473 0.000 1.124 96 L HN 0.350 nan 8.230 nan 0.000 0.454 97 V N 3.648 123.312 119.914 -0.417 0.000 2.459 97 V HA 0.475 4.595 4.120 -0.000 0.000 0.295 97 V C -0.501 175.322 176.094 -0.452 0.000 1.029 97 V CA -0.481 61.617 62.300 -0.336 0.000 0.874 97 V CB 1.558 33.223 31.823 -0.264 0.000 0.985 97 V HN 0.392 nan 8.190 nan 0.000 0.438 98 F N 1.462 121.512 119.950 0.168 0.000 2.540 98 F HA 0.735 5.262 4.527 -0.000 0.000 0.317 98 F C 0.343 176.204 175.800 0.100 0.000 1.104 98 F CA -0.459 57.633 58.000 0.154 0.000 0.913 98 F CB 2.650 41.735 39.000 0.142 0.000 1.170 98 F HN 0.348 nan 8.300 nan 0.000 0.450 99 T N 0.926 115.595 114.554 0.193 0.000 2.916 99 T HA 0.499 4.849 4.350 -0.000 0.000 0.298 99 T C 0.217 174.965 174.700 0.080 0.000 1.031 99 T CA -0.463 61.659 62.100 0.036 0.000 0.993 99 T CB 1.685 70.515 68.868 -0.064 0.000 1.045 99 T HN 1.032 nan 8.240 nan 0.000 0.454 100 G N 1.658 110.488 108.800 0.051 0.000 2.422 100 G HA2 0.008 3.968 3.960 -0.000 0.000 0.301 100 G HA3 0.008 3.968 3.960 -0.000 0.000 0.301 100 G C 1.093 176.021 174.900 0.047 0.000 0.981 100 G CA 0.655 45.777 45.100 0.037 0.000 0.994 100 G HN 1.987 nan 8.290 nan 0.000 0.514 101 G N -1.541 107.289 108.800 0.050 0.000 2.273 101 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.280 101 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.280 101 G C -0.029 174.957 174.900 0.143 0.000 1.047 101 G CA 0.638 45.769 45.100 0.050 0.000 0.869 101 G HN 1.230 nan 8.290 nan 0.000 0.502 102 N N -1.335 117.512 118.700 0.245 0.000 2.310 102 N HA 0.372 5.112 4.740 -0.000 0.000 0.292 102 N C -0.728 175.041 175.510 0.433 0.000 1.049 102 N CA -0.872 52.353 53.050 0.292 0.000 0.849 102 N CB 1.597 40.178 38.487 0.156 0.000 1.532 102 N HN 0.264 nan 8.380 nan 0.000 0.479 103 Y N 2.974 123.476 120.300 0.337 0.000 2.637 103 Y HA 0.062 4.612 4.550 -0.000 0.000 0.350 103 Y C 0.793 176.663 175.900 -0.050 0.000 1.069 103 Y CA -0.263 57.880 58.100 0.072 0.000 1.397 103 Y CB 0.298 38.913 38.460 0.258 0.000 1.163 103 Y HN 0.441 nan 8.280 nan 0.000 0.527 104 R N 4.430 124.722 120.500 -0.347 0.000 2.317 104 R HA 0.281 4.621 4.340 -0.000 0.000 0.208 104 R C 0.710 176.674 176.300 -0.560 0.000 0.914 104 R CA 0.580 56.463 56.100 -0.361 0.000 1.060 104 R CB -0.087 30.094 30.300 -0.199 0.000 1.015 104 R HN 0.983 nan 8.270 nan 0.000 0.498 105 G N -0.300 107.860 108.800 -1.067 0.000 2.318 105 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.367 105 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.367 105 G C -1.655 173.029 174.900 -0.360 0.000 1.260 105 G CA -0.307 44.309 45.100 -0.806 0.000 1.055 105 G HN 0.101 nan 8.290 nan 0.000 0.484 106 V N 0.094 119.918 119.914 -0.150 0.000 2.733 106 V HA 0.702 4.822 4.120 -0.000 0.000 0.306 106 V C -0.538 175.511 176.094 -0.076 0.000 1.084 106 V CA -0.867 61.390 62.300 -0.072 0.000 0.905 106 V CB 1.535 33.379 31.823 0.035 0.000 1.010 106 V HN 0.910 nan 8.190 nan 0.000 0.424 107 L N 7.956 129.117 121.223 -0.103 0.000 2.283 107 L HA 0.520 4.860 4.340 -0.000 0.000 0.287 107 L C 0.125 176.992 176.870 -0.006 0.000 1.073 107 L CA -0.216 54.595 54.840 -0.049 0.000 0.822 107 L CB 0.698 42.706 42.059 -0.085 0.000 1.186 107 L HN 0.804 nan 8.230 nan 0.000 0.436 108 N N 3.199 121.941 118.700 0.071 0.000 2.321 108 N HA 0.693 5.433 4.740 -0.000 0.000 0.299 108 N C -0.039 175.500 175.510 0.048 0.000 1.048 108 N CA -0.015 53.072 53.050 0.061 0.000 0.836 108 N CB 2.469 41.013 38.487 0.094 0.000 1.269 108 N HN 0.666 nan 8.380 nan 0.000 0.486 109 G N 0.529 109.294 108.800 -0.059 0.000 2.756 109 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.678 109 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.678 109 G C -1.130 173.482 174.900 -0.480 0.000 1.349 109 G CA -0.428 44.542 45.100 -0.217 0.000 0.847 109 G HN 0.897 nan 8.290 nan 0.000 0.548 110 I N 1.105 121.386 120.570 -0.481 0.000 2.378 110 I HA 0.760 4.929 4.170 -0.000 0.000 0.291 110 I C -0.016 175.817 176.117 -0.475 0.000 0.992 110 I CA -1.001 60.065 61.300 -0.390 0.000 1.154 110 I CB 0.831 38.745 38.000 -0.142 0.000 1.315 110 I HN 0.733 nan 8.210 nan 0.000 0.448 111 H N 5.285 124.365 119.070 0.018 0.000 2.907 111 H HA 0.620 5.176 4.556 -0.000 0.000 0.361 111 H C -2.489 172.864 175.328 0.042 0.000 1.194 111 H CA -2.032 54.028 56.048 0.020 0.000 1.152 111 H CB 0.370 30.131 29.762 -0.003 0.000 1.867 111 H HN 0.403 nan 8.280 nan 0.000 0.561 112 P HA -0.102 nan 4.420 nan 0.000 0.269 112 P C 0.199 177.616 177.300 0.194 0.000 1.215 112 P CA -0.206 62.997 63.100 0.171 0.000 0.780 112 P CB 0.681 32.467 31.700 0.142 0.000 0.898 113 W N 3.231 124.568 121.300 0.063 0.000 2.308 113 W HA -0.291 4.369 4.660 -0.000 0.000 0.301 113 W C 1.978 178.536 176.519 0.064 0.000 1.220 113 W CA 2.435 59.818 57.345 0.063 0.000 1.240 113 W CB -0.648 28.842 29.460 0.051 0.000 1.142 113 W HN 0.457 nan 8.180 nan 0.000 0.521 114 A N 0.064 122.968 122.820 0.141 0.000 1.835 114 A HA -0.259 4.061 4.320 -0.000 0.000 0.215 114 A C 2.017 179.496 177.584 -0.176 0.000 1.199 114 A CA 1.921 53.931 52.037 -0.045 0.000 0.615 114 A CB -1.213 17.852 19.000 0.107 0.000 0.838 114 A HN 0.277 nan 8.150 nan 0.000 0.444 115 E N -0.159 119.993 120.200 -0.079 0.000 2.153 115 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 115 E C 1.986 178.479 176.600 -0.178 0.000 0.988 115 E CA 0.598 56.928 56.400 -0.116 0.000 0.811 115 E CB -0.379 29.270 29.700 -0.084 0.000 0.746 115 E HN 0.564 nan 8.360 nan 0.000 0.466 116 L N 0.624 121.757 121.223 -0.150 0.000 1.971 116 L HA -0.222 4.118 4.340 -0.000 0.000 0.215 116 L C 2.626 179.367 176.870 -0.216 0.000 1.072 116 L CA 1.645 56.401 54.840 -0.141 0.000 0.758 116 L CB -0.472 41.529 42.059 -0.098 0.000 0.889 116 L HN 0.186 nan 8.230 nan 0.000 0.433 117 I N -0.031 120.331 120.570 -0.348 0.000 2.454 117 I HA -0.334 3.836 4.170 -0.000 0.000 0.254 117 I C 2.344 178.416 176.117 -0.074 0.000 1.156 117 I CA 1.294 62.465 61.300 -0.215 0.000 1.433 117 I CB -0.307 37.424 38.000 -0.449 0.000 1.082 117 I HN 0.452 nan 8.210 nan 0.000 0.432 118 N N 1.086 119.701 118.700 -0.142 0.000 2.142 118 N HA -0.110 4.630 4.740 -0.000 0.000 0.186 118 N C 1.054 176.517 175.510 -0.079 0.000 1.023 118 N CA 0.695 53.694 53.050 -0.086 0.000 0.852 118 N CB -0.124 38.302 38.487 -0.102 0.000 0.998 118 N HN 0.271 nan 8.380 nan 0.000 0.424 122 G N 0.059 108.873 108.800 0.022 0.000 2.921 122 G HA2 0.143 4.103 3.960 -0.000 0.000 0.213 122 G HA3 0.143 4.103 3.960 -0.000 0.000 0.213 122 G C 0.950 175.826 174.900 -0.041 0.000 1.143 122 G CA 0.050 45.144 45.100 -0.011 0.000 0.764 122 G HN 0.128 nan 8.290 nan 0.000 0.542 123 L N 0.683 121.863 121.223 -0.072 0.000 2.145 123 L HA 0.073 4.413 4.340 -0.000 0.000 0.201 123 L C 2.507 179.323 176.870 -0.089 0.000 1.075 123 L CA 0.754 55.527 54.840 -0.112 0.000 0.773 123 L CB 0.109 42.064 42.059 -0.173 0.000 0.936 123 L HN 0.177 nan 8.230 nan 0.000 0.451 124 V N -3.075 116.799 119.914 -0.067 0.000 3.577 124 V HA 0.118 4.238 4.120 -0.000 0.000 0.294 124 V C 0.658 176.807 176.094 0.093 0.000 1.317 124 V CA -0.126 62.157 62.300 -0.028 0.000 1.169 124 V CB -0.384 31.349 31.823 -0.151 0.000 1.011 124 V HN 0.186 nan 8.190 nan 0.000 0.426 125 E N 0.000 120.242 120.200 0.071 0.000 2.725 125 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 125 E CA 0.000 56.450 56.400 0.083 0.000 0.976 125 E CB 0.000 29.736 29.700 0.060 0.000 0.812 125 E HN 0.000 nan 8.360 nan 0.000 0.440