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 1zki_1_A DATA FIRST_RESID 5 DATA SEQUENCE PAREQXISAY SELVGLDPVS LGDGVAEVRL PXAAHLRNRG GVXHGGALFS DATA SEQUENCE LXDVTXGLAC SSSHGFDRQS VTLECKINYI RAVADGEVRC VARVLHAGRR DATA SEQUENCE SLVVEAEVRQ GDKLVAKGQG TFAQL 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 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.169 177.300 -0.219 0.000 1.155 5 P CA 0.000 62.921 63.100 -0.298 0.000 0.800 5 P CB 0.000 31.364 31.700 -0.560 0.000 0.726 6 A N 0.409 123.129 122.820 -0.166 0.000 2.520 6 A HA 0.195 4.512 4.320 -0.004 0.000 0.235 6 A C 1.588 179.105 177.584 -0.111 0.000 1.065 6 A CA 0.674 52.645 52.037 -0.110 0.000 0.764 6 A CB 0.067 19.020 19.000 -0.077 0.000 1.002 6 A HN 0.676 nan 8.150 nan 0.000 0.502 7 R N 0.251 120.707 120.500 -0.072 0.000 2.103 7 R HA -0.196 4.141 4.340 -0.004 0.000 0.242 7 R C 1.268 177.546 176.300 -0.037 0.000 1.142 7 R CA 2.259 58.328 56.100 -0.051 0.000 0.960 7 R CB -0.207 30.076 30.300 -0.030 0.000 0.858 7 R HN 0.879 nan 8.270 nan 0.000 0.439 8 E N 0.292 120.473 120.200 -0.032 0.000 2.396 8 E HA -0.170 4.177 4.350 -0.004 0.000 0.200 8 E C 0.606 177.202 176.600 -0.008 0.000 1.023 8 E CA 0.725 57.117 56.400 -0.013 0.000 0.857 8 E CB -0.044 29.649 29.700 -0.012 0.000 0.775 8 E HN 0.350 nan 8.360 nan 0.000 0.525 12 S N 2.061 117.813 115.700 0.088 0.000 2.704 12 S HA 0.849 5.317 4.470 -0.004 0.000 0.296 12 S C 0.757 175.413 174.600 0.093 0.000 1.138 12 S CA -0.220 58.039 58.200 0.099 0.000 0.875 12 S CB 1.719 65.001 63.200 0.135 0.000 1.151 12 S HN 1.456 nan 8.310 nan 0.000 0.500 13 A N 0.380 123.259 122.820 0.097 0.000 1.908 13 A HA -0.062 4.256 4.320 -0.004 0.000 0.218 13 A C 1.873 179.527 177.584 0.117 0.000 1.181 13 A CA 1.948 54.038 52.037 0.088 0.000 0.627 13 A CB -1.430 17.621 19.000 0.085 0.000 0.818 13 A HN 1.016 nan 8.150 nan 0.000 0.445 14 Y N 1.602 121.923 120.300 0.035 0.000 2.220 14 Y HA -0.178 4.372 4.550 0.001 0.000 0.291 14 Y C 2.904 178.834 175.900 0.049 0.000 1.129 14 Y CA 1.753 59.877 58.100 0.040 0.000 1.161 14 Y CB -0.347 38.142 38.460 0.048 0.000 0.997 14 Y HN 0.439 nan 8.280 nan 0.000 0.522 15 S N -0.353 115.380 115.700 0.054 0.000 2.382 15 S HA -0.186 4.282 4.470 -0.004 0.000 0.228 15 S C 1.774 176.333 174.600 -0.068 0.000 1.027 15 S CA 1.334 59.517 58.200 -0.028 0.000 0.991 15 S CB -0.502 62.734 63.200 0.059 0.000 0.823 15 S HN 0.553 nan 8.310 nan 0.000 0.469 16 E N 1.090 121.272 120.200 -0.029 0.000 2.077 16 E HA -0.078 4.270 4.350 -0.004 0.000 0.193 16 E C 2.077 178.644 176.600 -0.055 0.000 0.989 16 E CA 1.062 57.446 56.400 -0.027 0.000 0.800 16 E CB -0.497 29.201 29.700 -0.003 0.000 0.746 16 E HN 0.531 nan 8.360 nan 0.000 0.452 17 L N 0.852 122.016 121.223 -0.097 0.000 2.017 17 L HA -0.159 4.178 4.340 -0.004 0.000 0.208 17 L C 2.317 179.116 176.870 -0.120 0.000 1.073 17 L CA 1.363 56.131 54.840 -0.121 0.000 0.745 17 L CB -0.368 41.608 42.059 -0.140 0.000 0.894 17 L HN -0.113 nan 8.230 nan 0.000 0.432 18 V N 0.155 119.930 119.914 -0.231 0.000 2.626 18 V HA 0.068 4.186 4.120 -0.004 0.000 0.252 18 V C 1.735 177.816 176.094 -0.021 0.000 1.067 18 V CA 1.250 63.459 62.300 -0.151 0.000 1.081 18 V CB -1.024 30.621 31.823 -0.297 0.000 0.686 18 V HN 0.800 nan 8.190 nan 0.000 0.468 19 G N -0.032 108.752 108.800 -0.026 0.000 2.141 19 G HA2 -0.185 3.772 3.960 -0.004 0.000 0.195 19 G HA3 -0.185 3.772 3.960 -0.004 0.000 0.195 19 G C -0.091 174.805 174.900 -0.006 0.000 1.012 19 G CA -0.194 44.911 45.100 0.008 0.000 0.696 19 G HN 0.412 nan 8.290 nan 0.000 0.508 20 L N 0.930 122.142 121.223 -0.019 0.000 2.410 20 L HA 0.414 4.751 4.340 -0.004 0.000 0.273 20 L C -0.394 176.477 176.870 0.003 0.000 1.152 20 L CA -0.183 54.654 54.840 -0.005 0.000 0.855 20 L CB 0.612 42.671 42.059 0.000 0.000 1.129 20 L HN 0.017 nan 8.230 nan 0.000 0.463 21 D N 4.324 124.727 120.400 0.005 0.000 2.481 21 D HA 0.328 4.965 4.640 -0.004 0.000 0.246 21 D C -2.424 173.880 176.300 0.007 0.000 1.109 21 D CA -1.429 52.574 54.000 0.005 0.000 0.845 21 D CB 1.943 42.744 40.800 0.002 0.000 1.160 21 D HN 0.149 nan 8.370 nan 0.000 0.534 22 P HA 0.019 nan 4.420 nan 0.000 0.268 22 P C 0.563 177.865 177.300 0.002 0.000 1.204 22 P CA -0.174 62.933 63.100 0.011 0.000 0.768 22 P CB 1.321 33.029 31.700 0.014 0.000 0.842 23 V N 1.060 120.975 119.914 0.002 0.000 2.911 23 V HA 0.113 4.230 4.120 -0.004 0.000 0.237 23 V C 0.806 176.897 176.094 -0.004 0.000 1.156 23 V CA 1.412 63.710 62.300 -0.002 0.000 1.180 23 V CB 0.170 31.992 31.823 -0.002 0.000 0.932 23 V HN 0.755 nan 8.190 nan 0.000 0.483 24 S N -0.712 114.988 115.700 -0.001 0.000 2.588 24 S HA 0.767 5.235 4.470 -0.004 0.000 0.269 24 S C -1.485 173.119 174.600 0.008 0.000 1.157 24 S CA -0.714 57.485 58.200 -0.001 0.000 0.824 24 S CB 2.127 65.325 63.200 -0.004 0.000 1.126 24 S HN 0.095 nan 8.310 nan 0.000 0.464 25 L N 0.746 121.976 121.223 0.012 0.000 2.422 25 L HA 0.850 5.187 4.340 -0.004 0.000 0.264 25 L C 0.488 177.365 176.870 0.011 0.000 0.984 25 L CA -0.581 54.273 54.840 0.024 0.000 0.819 25 L CB 2.274 44.376 42.059 0.071 0.000 1.330 25 L HN 1.057 nan 8.230 nan 0.000 0.410 26 G N -0.293 108.506 108.800 -0.001 0.000 3.262 26 G HA2 0.264 4.222 3.960 -0.004 0.000 0.229 26 G HA3 0.264 4.222 3.960 -0.004 0.000 0.229 26 G C -1.470 173.419 174.900 -0.017 0.000 1.280 26 G CA -0.212 44.884 45.100 -0.008 0.000 0.951 26 G HN 0.475 nan 8.290 nan 0.000 0.589 27 D N 0.014 120.399 120.400 -0.024 0.000 2.453 27 D HA 0.434 5.071 4.640 -0.004 0.000 0.223 27 D C 1.171 177.437 176.300 -0.056 0.000 1.183 27 D CA 0.807 54.786 54.000 -0.036 0.000 0.933 27 D CB -0.287 40.498 40.800 -0.026 0.000 1.038 27 D HN 1.138 nan 8.370 nan 0.000 0.513 28 G N 2.379 111.127 108.800 -0.086 0.000 2.160 28 G HA2 -0.173 3.784 3.960 -0.004 0.000 0.244 28 G HA3 -0.173 3.784 3.960 -0.004 0.000 0.244 28 G C -0.064 174.776 174.900 -0.100 0.000 1.022 28 G CA 0.317 45.347 45.100 -0.116 0.000 0.741 28 G HN 0.541 nan 8.290 nan 0.000 0.508 29 V N -0.748 119.119 119.914 -0.079 0.000 2.925 29 V HA 0.960 5.078 4.120 -0.004 0.000 0.311 29 V C 0.192 176.255 176.094 -0.051 0.000 1.104 29 V CA -0.243 62.020 62.300 -0.062 0.000 0.954 29 V CB 1.957 33.756 31.823 -0.040 0.000 1.022 29 V HN 1.600 nan 8.190 nan 0.000 0.427 30 A N 2.769 125.560 122.820 -0.047 0.000 2.572 30 A HA 0.900 5.218 4.320 -0.004 0.000 0.295 30 A C -1.183 176.388 177.584 -0.021 0.000 1.072 30 A CA -0.576 51.446 52.037 -0.026 0.000 0.691 30 A CB 2.115 21.098 19.000 -0.028 0.000 1.291 30 A HN 0.853 nan 8.150 nan 0.000 0.404 31 E N 0.733 120.928 120.200 -0.009 0.000 2.272 31 E HA 0.656 5.004 4.350 -0.004 0.000 0.269 31 E C -1.825 174.775 176.600 -0.001 0.000 0.877 31 E CA -0.526 55.870 56.400 -0.007 0.000 0.755 31 E CB 2.069 31.765 29.700 -0.007 0.000 1.192 31 E HN 0.493 nan 8.360 nan 0.000 0.422 32 V N 4.091 124.005 119.914 -0.000 0.000 2.789 32 V HA 0.531 4.648 4.120 -0.004 0.000 0.311 32 V C -0.428 175.668 176.094 0.004 0.000 1.073 32 V CA -0.911 61.391 62.300 0.005 0.000 0.921 32 V CB 1.893 33.722 31.823 0.009 0.000 1.009 32 V HN 0.753 nan 8.190 nan 0.000 0.426 33 R N 3.258 123.761 120.500 0.004 0.000 2.668 33 R HA 0.910 5.247 4.340 -0.004 0.000 0.279 33 R C -1.593 174.709 176.300 0.004 0.000 0.976 33 R CA -0.838 55.264 56.100 0.004 0.000 0.978 33 R CB 1.999 32.300 30.300 0.002 0.000 1.133 33 R HN 0.487 nan 8.270 nan 0.000 0.484 34 L N 2.777 124.002 121.223 0.004 0.000 2.504 34 L HA 0.497 4.834 4.340 -0.004 0.000 0.265 34 L C -2.771 174.097 176.870 -0.004 0.000 0.975 34 L CA -2.035 52.806 54.840 0.002 0.000 0.864 34 L CB 1.862 43.927 42.059 0.009 0.000 1.212 34 L HN 0.672 nan 8.230 nan 0.000 0.416 38 A N 0.536 123.241 122.820 -0.191 0.000 1.917 38 A HA -0.160 4.157 4.320 -0.004 0.000 0.219 38 A C 1.530 179.074 177.584 -0.066 0.000 1.182 38 A CA 2.227 54.221 52.037 -0.072 0.000 0.633 38 A CB -1.198 17.816 19.000 0.022 0.000 0.819 38 A HN 1.509 nan 8.150 nan 0.000 0.448 39 H N -0.885 118.186 119.070 0.002 0.000 2.556 39 H HA 0.209 4.768 4.556 0.006 0.000 0.268 39 H C 1.207 176.535 175.328 0.001 0.000 0.996 39 H CA 0.771 56.818 56.048 -0.001 0.000 1.157 39 H CB -0.462 29.293 29.762 -0.011 0.000 1.355 39 H HN 0.480 nan 8.280 nan 0.000 0.597 40 L N 0.525 121.660 121.223 -0.147 0.000 2.607 40 L HA 0.186 4.524 4.340 -0.004 0.000 0.228 40 L C 0.752 177.641 176.870 0.032 0.000 1.123 40 L CA -0.101 54.713 54.840 -0.044 0.000 0.890 40 L CB 0.097 42.103 42.059 -0.087 0.000 1.103 40 L HN -0.003 nan 8.230 nan 0.000 0.468 41 R N 2.145 122.658 120.500 0.021 0.000 2.491 41 R HA 0.070 4.408 4.340 -0.004 0.000 0.283 41 R C 0.121 176.483 176.300 0.103 0.000 1.072 41 R CA -0.279 55.846 56.100 0.043 0.000 1.048 41 R CB 0.371 30.683 30.300 0.020 0.000 0.983 41 R HN 0.221 nan 8.270 nan 0.000 0.450 42 N N 1.822 120.579 118.700 0.095 0.000 2.495 42 N HA 0.074 4.812 4.740 -0.004 0.000 0.294 42 N C 0.528 176.064 175.510 0.043 0.000 1.276 42 N CA -0.387 52.731 53.050 0.113 0.000 0.973 42 N CB 0.414 38.847 38.487 -0.090 0.000 1.143 42 N HN 0.341 nan 8.380 nan 0.000 0.589 43 R N -1.682 118.830 120.500 0.020 0.000 2.189 43 R HA 0.019 4.356 4.340 -0.004 0.000 0.223 43 R C 1.523 177.819 176.300 -0.008 0.000 1.092 43 R CA 1.278 57.384 56.100 0.009 0.000 0.989 43 R CB -0.575 29.728 30.300 0.004 0.000 0.876 43 R HN 0.791 nan 8.270 nan 0.000 0.457 44 G N -0.603 108.181 108.800 -0.026 0.000 2.920 44 G HA2 0.123 4.080 3.960 -0.004 0.000 0.208 44 G HA3 0.123 4.080 3.960 -0.004 0.000 0.208 44 G C 0.865 175.754 174.900 -0.019 0.000 1.159 44 G CA 0.393 45.476 45.100 -0.027 0.000 0.784 44 G HN 0.430 nan 8.290 nan 0.000 0.535 45 G N -1.157 107.636 108.800 -0.010 0.000 2.148 45 G HA2 -0.129 3.829 3.960 -0.004 0.000 0.254 45 G HA3 -0.129 3.829 3.960 -0.004 0.000 0.254 45 G C 0.443 175.337 174.900 -0.010 0.000 0.981 45 G CA 0.847 45.943 45.100 -0.005 0.000 0.670 45 G HN 1.485 nan 8.290 nan 0.000 0.528 49 G N 1.691 110.360 108.800 -0.218 0.000 2.475 49 G HA2 -0.250 3.707 3.960 -0.004 0.000 0.220 49 G HA3 -0.250 3.707 3.960 -0.004 0.000 0.220 49 G C 1.507 176.602 174.900 0.325 0.000 1.125 49 G CA 1.007 45.990 45.100 -0.195 0.000 0.755 49 G HN 0.628 nan 8.290 nan 0.000 0.565 50 G N 0.887 110.019 108.800 0.554 0.000 2.408 50 G HA2 0.085 4.043 3.960 -0.004 0.000 0.217 50 G HA3 0.085 4.043 3.960 -0.004 0.000 0.217 50 G C 2.001 177.117 174.900 0.360 0.000 1.150 50 G CA 1.410 46.744 45.100 0.390 0.000 0.776 50 G HN 0.627 nan 8.290 nan 0.000 0.542 51 A N 0.523 123.516 122.820 0.290 0.000 1.898 51 A HA 0.162 4.479 4.320 -0.004 0.000 0.216 51 A C 2.414 180.130 177.584 0.220 0.000 1.181 51 A CA 1.067 53.226 52.037 0.204 0.000 0.620 51 A CB -0.371 18.709 19.000 0.132 0.000 0.819 51 A HN 0.338 nan 8.150 nan 0.000 0.442 52 L N -2.039 119.344 121.223 0.266 0.000 2.046 52 L HA -0.164 4.173 4.340 -0.004 0.000 0.208 52 L C 2.472 179.508 176.870 0.277 0.000 1.077 52 L CA 1.724 56.723 54.840 0.265 0.000 0.747 52 L CB -0.514 41.758 42.059 0.356 0.000 0.896 52 L HN 0.534 nan 8.230 nan 0.000 0.432 53 F N 0.253 120.350 119.950 0.244 0.000 2.134 53 F HA -0.229 4.295 4.527 -0.006 0.000 0.299 53 F C 2.602 178.500 175.800 0.164 0.000 1.097 53 F CA 1.694 59.804 58.000 0.184 0.000 1.264 53 F CB -0.100 39.026 39.000 0.209 0.000 1.001 53 F HN -0.060 nan 8.300 nan 0.000 0.479 54 S N 0.908 116.832 115.700 0.374 0.000 2.359 54 S HA -0.141 4.326 4.470 -0.004 0.000 0.224 54 S C 0.928 175.597 174.600 0.114 0.000 1.035 54 S CA 0.795 59.181 58.200 0.311 0.000 1.018 54 S CB -0.700 62.745 63.200 0.409 0.000 0.876 54 S HN 0.320 nan 8.310 nan 0.000 0.448 58 V N 1.262 121.199 119.914 0.039 0.000 2.295 58 V HA -0.034 4.083 4.120 -0.004 0.000 0.246 58 V C 1.312 177.427 176.094 0.035 0.000 1.049 58 V CA 2.047 64.391 62.300 0.074 0.000 1.024 58 V CB -0.753 31.122 31.823 0.085 0.000 0.648 58 V HN 0.339 nan 8.190 nan 0.000 0.447 62 L N 1.401 122.545 121.223 -0.131 0.000 2.093 62 L HA 0.097 4.434 4.340 -0.004 0.000 0.208 62 L C 3.291 180.041 176.870 -0.200 0.000 1.085 62 L CA 1.520 56.302 54.840 -0.097 0.000 0.755 62 L CB -0.343 41.737 42.059 0.035 0.000 0.904 62 L HN 0.343 nan 8.230 nan 0.000 0.435 63 A N -0.696 121.993 122.820 -0.218 0.000 1.902 63 A HA -0.241 4.076 4.320 -0.004 0.000 0.217 63 A C 2.420 179.783 177.584 -0.367 0.000 1.181 63 A CA 1.902 53.795 52.037 -0.240 0.000 0.623 63 A CB -1.162 17.714 19.000 -0.206 0.000 0.818 63 A HN 0.526 nan 8.150 nan 0.000 0.443 64 C N -0.824 118.175 119.300 -0.501 0.000 2.432 64 C HA -0.074 4.383 4.460 -0.004 0.000 0.277 64 C C 3.258 177.661 174.990 -0.979 0.000 1.249 64 C CA 1.388 60.039 59.018 -0.611 0.000 1.725 64 C CB -1.276 26.095 27.740 -0.616 0.000 2.028 64 C HN 0.617 nan 8.230 nan 0.000 0.477 65 S N 1.280 116.430 115.700 -0.917 0.000 2.399 65 S HA -0.161 4.306 4.470 -0.004 0.000 0.231 65 S C 2.043 176.061 174.600 -0.970 0.000 1.022 65 S CA 1.687 59.154 58.200 -1.221 0.000 0.983 65 S CB -0.403 61.909 63.200 -1.480 0.000 0.803 65 S HN 0.873 nan 8.310 nan 0.000 0.480 66 S N 0.553 115.918 115.700 -0.559 0.000 2.481 66 S HA 0.042 4.510 4.470 -0.004 0.000 0.231 66 S C 1.789 176.253 174.600 -0.226 0.000 0.996 66 S CA 1.024 59.088 58.200 -0.226 0.000 0.942 66 S CB -0.204 62.946 63.200 -0.083 0.000 0.768 66 S HN 0.374 nan 8.310 nan 0.000 0.520 67 S N 2.180 117.672 115.700 -0.346 0.000 2.371 67 S HA -0.074 4.393 4.470 -0.004 0.000 0.219 67 S C 1.852 176.341 174.600 -0.185 0.000 1.040 67 S CA 0.965 59.020 58.200 -0.241 0.000 0.958 67 S CB -0.622 62.433 63.200 -0.242 0.000 0.860 67 S HN 0.949 nan 8.310 nan 0.000 0.487 68 H N -0.443 118.538 119.070 -0.149 0.000 2.548 68 H HA 0.543 5.097 4.556 -0.004 0.000 0.265 68 H C 0.906 176.174 175.328 -0.100 0.000 0.969 68 H CA 0.225 56.203 56.048 -0.117 0.000 1.155 68 H CB -0.743 28.949 29.762 -0.116 0.000 1.394 68 H HN 0.543 nan 8.280 nan 0.000 0.570 69 G N -0.303 108.463 108.800 -0.055 0.000 2.692 69 G HA2 -0.237 3.721 3.960 -0.004 0.000 0.686 69 G HA3 -0.237 3.721 3.960 -0.004 0.000 0.686 69 G C -0.101 174.826 174.900 0.044 0.000 1.243 69 G CA -0.275 44.848 45.100 0.039 0.000 0.782 69 G HN 0.230 nan 8.290 nan 0.000 0.625 70 F N 0.580 120.567 119.950 0.062 0.000 2.748 70 F HA 0.081 4.604 4.527 -0.006 0.000 0.299 70 F C 2.455 178.298 175.800 0.071 0.000 1.154 70 F CA 1.183 59.224 58.000 0.069 0.000 1.446 70 F CB 0.288 39.305 39.000 0.028 0.000 1.112 70 F HN 0.606 nan 8.300 nan 0.000 0.584 71 D N -0.292 120.224 120.400 0.193 0.000 2.349 71 D HA -0.028 4.609 4.640 -0.004 0.000 0.224 71 D C 0.554 176.892 176.300 0.063 0.000 1.029 71 D CA 0.280 54.349 54.000 0.114 0.000 0.879 71 D CB 0.009 40.861 40.800 0.086 0.000 0.906 71 D HN 0.221 nan 8.370 nan 0.000 0.528 72 R N -0.380 120.155 120.500 0.058 0.000 2.892 72 R HA 0.461 4.798 4.340 -0.004 0.000 0.265 72 R C -0.243 175.965 176.300 -0.153 0.000 1.025 72 R CA -0.821 55.233 56.100 -0.077 0.000 0.982 72 R CB 1.544 31.746 30.300 -0.163 0.000 1.185 72 R HN -0.055 nan 8.270 nan 0.000 0.484 73 Q N 0.578 120.212 119.800 -0.276 0.000 2.387 73 Q HA 0.496 4.834 4.340 -0.004 0.000 0.273 73 Q C -0.904 174.927 176.000 -0.283 0.000 1.089 73 Q CA -0.654 55.043 55.803 -0.177 0.000 0.824 73 Q CB 2.531 31.239 28.738 -0.051 0.000 1.367 73 Q HN 0.818 nan 8.270 nan 0.000 0.443 74 S N -0.928 114.758 115.700 -0.023 0.000 2.595 74 S HA 0.865 5.332 4.470 -0.004 0.000 0.281 74 S C -0.382 174.358 174.600 0.233 0.000 1.117 74 S CA -0.760 57.512 58.200 0.120 0.000 0.873 74 S CB 1.630 65.003 63.200 0.289 0.000 1.108 74 S HN 0.517 nan 8.310 nan 0.000 0.477 75 V N -1.721 118.319 119.914 0.210 0.000 2.876 75 V HA 0.747 4.864 4.120 -0.004 0.000 0.312 75 V C -0.264 175.720 176.094 -0.183 0.000 1.085 75 V CA -0.849 61.504 62.300 0.089 0.000 0.945 75 V CB 1.182 33.012 31.823 0.011 0.000 1.017 75 V HN 0.942 nan 8.190 nan 0.000 0.428 76 T N 4.381 118.627 114.554 -0.514 0.000 2.817 76 T HA 0.322 4.670 4.350 -0.004 0.000 0.295 76 T C 1.168 175.617 174.700 -0.418 0.000 0.958 76 T CA 0.169 61.698 62.100 -0.952 0.000 1.157 76 T CB 0.661 69.116 68.868 -0.689 0.000 0.898 76 T HN 0.639 nan 8.240 nan 0.000 0.536 77 L N 1.638 122.653 121.223 -0.347 0.000 2.102 77 L HA 0.150 4.487 4.340 -0.004 0.000 0.202 77 L C 1.013 177.812 176.870 -0.118 0.000 1.076 77 L CA 0.784 55.530 54.840 -0.156 0.000 0.761 77 L CB 0.037 42.047 42.059 -0.082 0.000 0.921 77 L HN 0.754 nan 8.230 nan 0.000 0.444 78 E N -2.227 117.899 120.200 -0.124 0.000 2.416 78 E HA 0.449 4.796 4.350 -0.004 0.000 0.280 78 E C -1.418 175.181 176.600 -0.001 0.000 1.055 78 E CA -0.935 55.442 56.400 -0.039 0.000 0.825 78 E CB 1.759 31.452 29.700 -0.011 0.000 1.312 78 E HN -0.070 nan 8.360 nan 0.000 0.452 79 C N 1.259 120.613 119.300 0.090 0.000 3.170 79 C HA 0.814 5.272 4.460 -0.004 0.000 0.319 79 C C -1.982 173.119 174.990 0.185 0.000 1.260 79 C CA -0.536 58.575 59.018 0.156 0.000 1.374 79 C CB 1.548 29.433 27.740 0.241 0.000 1.739 79 C HN 0.780 nan 8.230 nan 0.000 0.479 80 K N 4.378 124.863 120.400 0.142 0.000 2.443 80 K HA 0.698 5.015 4.320 -0.004 0.000 0.252 80 K C -1.956 174.687 176.600 0.073 0.000 0.933 80 K CA -0.331 56.015 56.287 0.100 0.000 0.792 80 K CB 1.865 34.395 32.500 0.050 0.000 1.185 80 K HN 0.882 nan 8.250 nan 0.000 0.425 81 I N 2.980 123.572 120.570 0.036 0.000 2.608 81 I HA 0.383 4.550 4.170 -0.004 0.000 0.295 81 I C -1.137 174.841 176.117 -0.231 0.000 1.049 81 I CA -0.801 60.435 61.300 -0.105 0.000 1.063 81 I CB 1.879 39.812 38.000 -0.112 0.000 1.248 81 I HN 0.563 nan 8.210 nan 0.000 0.424 82 N N 5.483 124.029 118.700 -0.257 0.000 2.362 82 N HA 0.348 5.086 4.740 -0.004 0.000 0.298 82 N C -1.835 173.483 175.510 -0.319 0.000 1.048 82 N CA -0.376 52.546 53.050 -0.213 0.000 0.858 82 N CB 1.717 40.161 38.487 -0.073 0.000 1.218 82 N HN 0.382 nan 8.380 nan 0.000 0.488 83 Y N 1.821 122.145 120.300 0.041 0.000 2.335 83 Y HA 0.339 4.884 4.550 -0.008 0.000 0.339 83 Y C 1.234 177.146 175.900 0.021 0.000 0.987 83 Y CA -0.367 57.753 58.100 0.033 0.000 1.140 83 Y CB 1.177 39.653 38.460 0.026 0.000 1.173 83 Y HN 0.491 nan 8.280 nan 0.000 0.486 84 I N 2.214 122.874 120.570 0.149 0.000 2.947 84 I HA 0.149 4.316 4.170 -0.004 0.000 0.263 84 I C 0.411 176.574 176.117 0.077 0.000 1.130 84 I CA 0.250 61.601 61.300 0.085 0.000 1.448 84 I CB 0.394 38.423 38.000 0.048 0.000 1.222 84 I HN 0.514 nan 8.210 nan 0.000 0.453 85 R N 0.569 121.117 120.500 0.080 0.000 2.764 85 R HA 0.778 5.116 4.340 -0.004 0.000 0.270 85 R C -1.182 175.150 176.300 0.053 0.000 1.014 85 R CA -0.869 55.264 56.100 0.055 0.000 0.904 85 R CB 1.415 31.737 30.300 0.036 0.000 1.236 85 R HN -0.106 nan 8.270 nan 0.000 0.466 86 A N 1.212 124.048 122.820 0.027 0.000 2.340 86 A HA 0.532 4.850 4.320 -0.004 0.000 0.268 86 A C -0.340 177.254 177.584 0.016 0.000 1.100 86 A CA -0.633 51.411 52.037 0.012 0.000 0.803 86 A CB 0.969 19.963 19.000 -0.009 0.000 1.043 86 A HN 0.379 nan 8.150 nan 0.000 0.488 87 V N 1.650 121.573 119.914 0.015 0.000 2.384 87 V HA 0.508 4.625 4.120 -0.004 0.000 0.287 87 V C 0.897 176.993 176.094 0.003 0.000 1.020 87 V CA 0.347 62.655 62.300 0.014 0.000 0.850 87 V CB 1.063 32.900 31.823 0.023 0.000 0.987 87 V HN 1.140 nan 8.190 nan 0.000 0.436 88 A N 3.834 126.654 122.820 -0.000 0.000 2.167 88 A HA 0.445 4.763 4.320 -0.004 0.000 0.208 88 A C 0.434 178.013 177.584 -0.008 0.000 1.198 88 A CA 0.869 52.903 52.037 -0.005 0.000 0.863 88 A CB 0.037 19.034 19.000 -0.005 0.000 0.904 88 A HN 0.925 nan 8.150 nan 0.000 0.484 89 D N -4.944 115.452 120.400 -0.006 0.000 2.713 89 D HA 0.478 5.115 4.640 -0.004 0.000 0.306 89 D C 0.441 176.737 176.300 -0.007 0.000 1.299 89 D CA 0.165 54.160 54.000 -0.009 0.000 0.823 89 D CB -0.002 40.794 40.800 -0.008 0.000 1.353 89 D HN 1.188 nan 8.370 nan 0.000 0.447 90 G N -0.244 108.550 108.800 -0.009 0.000 2.525 90 G HA2 0.091 4.048 3.960 -0.004 0.000 0.248 90 G HA3 0.091 4.048 3.960 -0.004 0.000 0.248 90 G C -0.581 174.315 174.900 -0.007 0.000 1.238 90 G CA 0.359 45.456 45.100 -0.006 0.000 0.926 90 G HN 1.193 nan 8.290 nan 0.000 0.574 91 E N -1.525 118.674 120.200 -0.003 0.000 2.392 91 E HA 0.713 5.061 4.350 -0.004 0.000 0.269 91 E C -0.228 176.375 176.600 0.005 0.000 0.924 91 E CA -0.653 55.747 56.400 -0.001 0.000 0.784 91 E CB 2.380 32.079 29.700 -0.002 0.000 1.292 91 E HN 1.637 nan 8.360 nan 0.000 0.447 92 V N -0.971 118.948 119.914 0.008 0.000 2.919 92 V HA 0.731 4.848 4.120 -0.004 0.000 0.316 92 V C -0.685 175.415 176.094 0.010 0.000 1.077 92 V CA -1.121 61.187 62.300 0.013 0.000 0.977 92 V CB 1.729 33.566 31.823 0.024 0.000 1.039 92 V HN 0.627 nan 8.190 nan 0.000 0.441 93 R N 1.419 121.924 120.500 0.009 0.000 2.494 93 R HA 0.627 4.964 4.340 -0.004 0.000 0.305 93 R C -1.142 175.160 176.300 0.004 0.000 0.959 93 R CA -0.261 55.842 56.100 0.005 0.000 0.864 93 R CB 1.384 31.685 30.300 0.002 0.000 1.159 93 R HN 0.996 nan 8.270 nan 0.000 0.446 94 C N 3.287 122.587 119.300 0.000 0.000 2.322 94 C HA 0.660 5.118 4.460 -0.004 0.000 0.324 94 C C -0.281 174.701 174.990 -0.012 0.000 1.284 94 C CA -0.355 58.659 59.018 -0.007 0.000 1.606 94 C CB 0.598 28.332 27.740 -0.010 0.000 2.251 94 C HN 0.543 nan 8.230 nan 0.000 0.502 95 V N 5.957 125.861 119.914 -0.016 0.000 2.448 95 V HA 0.779 4.896 4.120 -0.004 0.000 0.295 95 V C 0.451 176.527 176.094 -0.030 0.000 1.025 95 V CA -0.177 62.111 62.300 -0.021 0.000 0.859 95 V CB 1.300 33.112 31.823 -0.017 0.000 0.988 95 V HN 1.132 nan 8.190 nan 0.000 0.431 96 A N 5.203 127.998 122.820 -0.042 0.000 2.355 96 A HA 0.948 5.265 4.320 -0.004 0.000 0.324 96 A C -0.410 177.135 177.584 -0.064 0.000 1.117 96 A CA -0.837 51.167 52.037 -0.056 0.000 0.785 96 A CB 1.498 20.453 19.000 -0.076 0.000 1.254 96 A HN 0.808 nan 8.150 nan 0.000 0.453 97 R N 1.953 122.416 120.500 -0.061 0.000 2.514 97 R HA 0.512 4.850 4.340 -0.004 0.000 0.296 97 R C -1.707 174.554 176.300 -0.065 0.000 1.012 97 R CA -0.481 55.583 56.100 -0.059 0.000 0.897 97 R CB 1.721 31.999 30.300 -0.036 0.000 1.184 97 R HN 0.535 nan 8.270 nan 0.000 0.440 98 V N 6.793 126.654 119.914 -0.087 0.000 2.485 98 V HA 0.013 4.130 4.120 -0.004 0.000 0.287 98 V C 1.334 177.410 176.094 -0.030 0.000 1.022 98 V CA 0.384 62.635 62.300 -0.080 0.000 1.067 98 V CB 1.023 32.775 31.823 -0.119 0.000 0.967 98 V HN 0.818 nan 8.190 nan 0.000 0.479 99 L N 4.024 125.253 121.223 0.009 0.000 2.354 99 L HA 0.258 4.596 4.340 -0.004 0.000 0.212 99 L C 0.913 177.850 176.870 0.111 0.000 1.091 99 L CA 0.547 55.414 54.840 0.045 0.000 0.828 99 L CB 0.036 42.125 42.059 0.050 0.000 0.973 99 L HN 0.725 nan 8.230 nan 0.000 0.461 100 H N -0.166 118.897 119.070 -0.011 0.000 3.026 100 H HA 0.494 5.047 4.556 -0.005 0.000 0.352 100 H C -1.762 173.565 175.328 -0.002 0.000 1.090 100 H CA -0.481 55.566 56.048 -0.003 0.000 1.268 100 H CB 2.170 31.936 29.762 0.008 0.000 1.816 100 H HN -0.063 nan 8.280 nan 0.000 0.518 101 A N 4.244 126.756 122.820 -0.514 0.000 2.431 101 A HA 0.552 4.869 4.320 -0.004 0.000 0.318 101 A C 0.243 177.483 177.584 -0.573 0.000 1.330 101 A CA -0.007 51.775 52.037 -0.425 0.000 0.804 101 A CB 0.525 19.408 19.000 -0.194 0.000 1.135 101 A HN 0.729 nan 8.150 nan 0.000 0.483 102 G N 0.742 109.166 108.800 -0.627 0.000 2.535 102 G HA2 0.436 4.393 3.960 -0.004 0.000 0.303 102 G HA3 0.436 4.393 3.960 -0.004 0.000 0.303 102 G C 0.902 175.746 174.900 -0.093 0.000 1.237 102 G CA -0.386 44.551 45.100 -0.271 0.000 0.986 102 G HN 0.864 nan 8.290 nan 0.000 0.494 103 R N -0.940 119.546 120.500 -0.024 0.000 2.148 103 R HA 0.049 4.387 4.340 -0.004 0.000 0.227 103 R C 1.703 177.999 176.300 -0.007 0.000 1.103 103 R CA 1.027 57.118 56.100 -0.014 0.000 0.983 103 R CB -0.025 30.275 30.300 -0.001 0.000 0.874 103 R HN 0.458 nan 8.270 nan 0.000 0.451 104 R N 0.439 120.947 120.500 0.013 0.000 2.369 104 R HA 0.151 4.489 4.340 -0.004 0.000 0.210 104 R C 0.058 176.380 176.300 0.038 0.000 0.881 104 R CA 0.577 56.689 56.100 0.020 0.000 1.031 104 R CB 1.118 31.434 30.300 0.027 0.000 1.184 104 R HN 0.299 nan 8.270 nan 0.000 0.581 105 S N -0.106 115.628 115.700 0.056 0.000 2.588 105 S HA 0.643 5.111 4.470 -0.004 0.000 0.275 105 S C -1.078 173.569 174.600 0.077 0.000 1.130 105 S CA -0.970 57.284 58.200 0.090 0.000 0.855 105 S CB 2.019 65.288 63.200 0.115 0.000 1.116 105 S HN -0.046 nan 8.310 nan 0.000 0.472 106 L N 1.219 122.516 121.223 0.123 0.000 2.381 106 L HA 0.734 5.072 4.340 -0.004 0.000 0.268 106 L C -0.858 176.114 176.870 0.169 0.000 0.997 106 L CA -0.781 54.109 54.840 0.085 0.000 0.818 106 L CB 2.122 44.196 42.059 0.025 0.000 1.310 106 L HN 0.640 nan 8.230 nan 0.000 0.416 107 V N 2.797 122.806 119.914 0.158 0.000 2.459 107 V HA 0.736 4.853 4.120 -0.004 0.000 0.295 107 V C -0.364 175.781 176.094 0.084 0.000 1.029 107 V CA -0.660 61.730 62.300 0.149 0.000 0.874 107 V CB 1.970 33.880 31.823 0.146 0.000 0.985 107 V HN 0.484 nan 8.190 nan 0.000 0.438 108 V N 4.210 124.175 119.914 0.085 0.000 2.841 108 V HA 0.576 4.693 4.120 -0.004 0.000 0.310 108 V C -0.390 175.723 176.094 0.032 0.000 1.090 108 V CA -0.756 61.554 62.300 0.017 0.000 0.930 108 V CB 2.072 33.860 31.823 -0.059 0.000 1.014 108 V HN 1.053 nan 8.190 nan 0.000 0.425 109 E N 3.200 123.401 120.200 0.002 0.000 2.281 109 E HA 0.938 5.286 4.350 -0.004 0.000 0.262 109 E C -0.747 175.842 176.600 -0.018 0.000 0.933 109 E CA -1.022 55.378 56.400 0.000 0.000 0.809 109 E CB 2.643 32.343 29.700 -0.000 0.000 1.242 109 E HN 0.940 nan 8.360 nan 0.000 0.418 110 A N 1.332 124.140 122.820 -0.022 0.000 2.594 110 A HA 0.531 4.848 4.320 -0.004 0.000 0.295 110 A C -1.561 176.006 177.584 -0.029 0.000 1.071 110 A CA -0.842 51.176 52.037 -0.031 0.000 0.685 110 A CB 1.628 20.601 19.000 -0.044 0.000 1.285 110 A HN 0.798 nan 8.150 nan 0.000 0.405 111 E N 0.390 120.576 120.200 -0.024 0.000 2.317 111 E HA 0.707 5.055 4.350 -0.004 0.000 0.270 111 E C -1.507 175.085 176.600 -0.012 0.000 0.885 111 E CA -0.955 55.434 56.400 -0.018 0.000 0.760 111 E CB 2.179 31.872 29.700 -0.012 0.000 1.227 111 E HN 0.336 nan 8.360 nan 0.000 0.434 112 V N 2.419 122.331 119.914 -0.004 0.000 2.459 112 V HA 0.559 4.676 4.120 -0.004 0.000 0.295 112 V C -0.078 176.025 176.094 0.015 0.000 1.029 112 V CA -0.657 61.649 62.300 0.009 0.000 0.874 112 V CB 1.255 33.094 31.823 0.026 0.000 0.985 112 V HN 0.652 nan 8.190 nan 0.000 0.438 113 R N 2.683 123.191 120.500 0.013 0.000 2.808 113 R HA 0.598 4.936 4.340 -0.004 0.000 0.272 113 R C -1.157 175.152 176.300 0.014 0.000 0.995 113 R CA -0.854 55.254 56.100 0.013 0.000 0.917 113 R CB 2.615 32.919 30.300 0.007 0.000 1.217 113 R HN 0.710 nan 8.270 nan 0.000 0.471 114 Q N 0.920 120.728 119.800 0.013 0.000 2.394 114 Q HA 0.319 4.656 4.340 -0.004 0.000 0.261 114 Q C 0.176 176.181 176.000 0.008 0.000 1.023 114 Q CA 0.224 56.033 55.803 0.010 0.000 0.720 114 Q CB 1.404 30.149 28.738 0.012 0.000 1.241 114 Q HN 0.862 nan 8.270 nan 0.000 0.483 115 G N 3.826 112.630 108.800 0.005 0.000 2.622 115 G HA2 -0.381 3.576 3.960 -0.004 0.000 0.307 115 G HA3 -0.381 3.576 3.960 -0.004 0.000 0.307 115 G C 0.319 175.222 174.900 0.004 0.000 1.226 115 G CA 0.511 45.614 45.100 0.004 0.000 0.997 115 G HN 0.731 nan 8.290 nan 0.000 0.551 116 D N 1.835 122.238 120.400 0.004 0.000 2.347 116 D HA 0.076 4.714 4.640 -0.004 0.000 0.215 116 D C 1.063 177.367 176.300 0.007 0.000 0.976 116 D CA 0.785 54.788 54.000 0.005 0.000 0.884 116 D CB 0.012 40.814 40.800 0.004 0.000 0.915 116 D HN 0.503 nan 8.370 nan 0.000 0.526 117 K N 1.091 121.497 120.400 0.009 0.000 2.316 117 K HA 0.186 4.504 4.320 -0.004 0.000 0.289 117 K C -0.150 176.458 176.600 0.014 0.000 1.070 117 K CA -0.693 55.601 56.287 0.012 0.000 0.928 117 K CB 1.317 33.825 32.500 0.013 0.000 1.039 117 K HN -0.086 nan 8.250 nan 0.000 0.480 118 L N 4.959 126.191 121.223 0.015 0.000 2.369 118 L HA 0.026 4.363 4.340 -0.004 0.000 0.279 118 L C 0.511 177.397 176.870 0.027 0.000 1.108 118 L CA 0.419 55.269 54.840 0.016 0.000 0.852 118 L CB 1.068 43.134 42.059 0.012 0.000 1.169 118 L HN 0.549 nan 8.230 nan 0.000 0.452 119 V N 4.714 124.647 119.914 0.033 0.000 2.672 119 V HA 0.506 4.623 4.120 -0.004 0.000 0.242 119 V C 0.763 176.899 176.094 0.071 0.000 1.059 119 V CA 0.905 63.239 62.300 0.056 0.000 1.081 119 V CB -0.069 31.790 31.823 0.061 0.000 0.752 119 V HN 0.905 nan 8.190 nan 0.000 0.472 120 A N -0.047 122.795 122.820 0.036 0.000 2.606 120 A HA 0.824 5.141 4.320 -0.004 0.000 0.293 120 A C -1.286 176.275 177.584 -0.038 0.000 1.082 120 A CA -0.583 51.447 52.037 -0.011 0.000 0.685 120 A CB 2.219 21.207 19.000 -0.020 0.000 1.284 120 A HN 0.093 nan 8.150 nan 0.000 0.408 121 K N -0.183 120.172 120.400 -0.074 0.000 2.498 121 K HA 0.723 5.040 4.320 -0.004 0.000 0.254 121 K C -0.338 176.220 176.600 -0.070 0.000 0.933 121 K CA 0.444 56.699 56.287 -0.054 0.000 0.806 121 K CB 2.075 34.555 32.500 -0.033 0.000 1.301 121 K HN 1.652 nan 8.250 nan 0.000 0.432 122 G N 1.412 110.183 108.800 -0.048 0.000 2.682 122 G HA2 0.548 4.505 3.960 -0.004 0.000 0.290 122 G HA3 0.548 4.505 3.960 -0.004 0.000 0.290 122 G C -1.861 173.035 174.900 -0.006 0.000 1.425 122 G CA -0.519 44.561 45.100 -0.033 0.000 0.807 122 G HN 0.524 nan 8.290 nan 0.000 0.482 123 Q N -0.825 118.986 119.800 0.018 0.000 2.320 123 Q HA 0.602 4.939 4.340 -0.004 0.000 0.272 123 Q C -0.765 175.276 176.000 0.068 0.000 1.023 123 Q CA -0.725 55.101 55.803 0.039 0.000 0.855 123 Q CB 2.209 30.966 28.738 0.030 0.000 1.367 123 Q HN 1.136 nan 8.270 nan 0.000 0.406 124 G N 0.803 109.667 108.800 0.106 0.000 2.708 124 G HA2 0.709 4.666 3.960 -0.004 0.000 0.289 124 G HA3 0.709 4.666 3.960 -0.004 0.000 0.289 124 G C -1.426 173.586 174.900 0.187 0.000 1.416 124 G CA -0.489 44.691 45.100 0.132 0.000 0.829 124 G HN 0.427 nan 8.290 nan 0.000 0.480 125 T N 0.385 115.020 114.554 0.136 0.000 2.881 125 T HA 0.609 4.956 4.350 -0.004 0.000 0.290 125 T C -1.262 173.497 174.700 0.098 0.000 1.000 125 T CA -0.136 62.060 62.100 0.161 0.000 0.978 125 T CB 1.245 70.159 68.868 0.078 0.000 0.997 125 T HN 0.292 nan 8.240 nan 0.000 0.443 126 F N 1.349 121.317 119.950 0.029 0.000 2.492 126 F HA 0.693 5.216 4.527 -0.006 0.000 0.327 126 F C 0.478 176.290 175.800 0.021 0.000 1.079 126 F CA -1.110 56.905 58.000 0.025 0.000 0.967 126 F CB 1.478 40.494 39.000 0.026 0.000 1.169 126 F HN 0.637 nan 8.300 nan 0.000 0.472 127 A N 2.301 125.201 122.820 0.134 0.000 2.274 127 A HA 0.483 4.800 4.320 -0.004 0.000 0.309 127 A C -0.713 176.917 177.584 0.076 0.000 1.226 127 A CA -0.623 51.460 52.037 0.077 0.000 0.853 127 A CB 0.864 19.878 19.000 0.023 0.000 1.146 127 A HN 0.657 nan 8.150 nan 0.000 0.518 128 Q N 2.512 122.335 119.800 0.040 0.000 2.296 128 Q HA 0.461 4.799 4.340 -0.004 0.000 0.263 128 Q C -0.752 175.213 176.000 -0.058 0.000 1.026 128 Q CA 0.475 56.260 55.803 -0.029 0.000 0.912 128 Q CB 0.044 28.762 28.738 -0.033 0.000 1.198 128 Q HN 0.658 nan 8.270 nan 0.000 0.407 129 L N 0.000 121.162 121.223 -0.102 0.000 2.949 129 L HA 0.000 4.337 4.340 -0.004 0.000 0.249 129 L CA 0.000 54.791 54.840 -0.082 0.000 0.813 129 L CB 0.000 42.020 42.059 -0.064 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502