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 3i9e_1_T DATA FIRST_RESID 3 DATA SEQUENCE TAYDVILAPV LSEKAYAGFA EGKYTFWVHP KATKTEIKNA VETAFKVKVV DATA SEQUENCE KVNTLHVRGK KKRLGRYLGK RPDRKKAIVQ VAPGQKIEAL EG 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.708 174.700 0.014 0.000 1.109 3 T CA 0.000 62.118 62.100 0.030 0.000 1.349 3 T CB 0.000 68.864 68.868 -0.006 0.000 0.612 4 A N 0.550 123.381 122.820 0.018 0.000 1.975 4 A HA 0.292 4.612 4.320 0.000 0.000 0.215 4 A C 1.138 178.576 177.584 -0.244 0.000 1.170 4 A CA 0.758 52.697 52.037 -0.163 0.000 0.656 4 A CB -0.650 18.152 19.000 -0.330 0.000 0.821 4 A HN 0.567 nan 8.150 nan 0.000 0.449 5 Y N 0.625 120.893 120.300 -0.054 0.000 2.537 5 Y HA 0.214 4.764 4.550 0.000 0.000 0.303 5 Y C 0.537 176.421 175.900 -0.028 0.000 1.176 5 Y CA -0.026 58.041 58.100 -0.054 0.000 1.273 5 Y CB -0.220 38.200 38.460 -0.067 0.000 1.110 5 Y HN 0.349 nan 8.280 nan 0.000 0.518 6 D N -1.808 118.635 120.400 0.072 0.000 2.422 6 D HA -0.006 4.634 4.640 0.000 0.000 0.218 6 D C 1.972 178.283 176.300 0.018 0.000 1.047 6 D CA 0.390 54.411 54.000 0.035 0.000 0.885 6 D CB 0.153 40.951 40.800 -0.004 0.000 1.035 6 D HN 0.104 nan 8.370 nan 0.000 0.502 7 V N 0.823 120.739 119.914 0.004 0.000 2.255 7 V HA -0.059 4.061 4.120 0.000 0.000 0.243 7 V C 0.786 176.915 176.094 0.059 0.000 1.038 7 V CA 0.770 63.087 62.300 0.028 0.000 1.008 7 V CB -0.213 31.601 31.823 -0.015 0.000 0.645 7 V HN 0.105 nan 8.190 nan 0.000 0.449 8 I N 0.691 121.270 120.570 0.014 0.000 2.452 8 I HA 0.081 4.251 4.170 0.000 0.000 0.287 8 I C 0.858 177.059 176.117 0.141 0.000 1.079 8 I CA 0.771 62.097 61.300 0.043 0.000 1.387 8 I CB 0.705 38.668 38.000 -0.062 0.000 1.404 8 I HN 0.080 nan 8.210 nan 0.000 0.522 9 L N 5.569 126.921 121.223 0.214 0.000 2.388 9 L HA 0.596 4.936 4.340 0.000 0.000 0.209 9 L C 0.784 177.816 176.870 0.271 0.000 1.061 9 L CA 0.115 55.088 54.840 0.220 0.000 0.834 9 L CB -0.217 41.964 42.059 0.204 0.000 1.029 9 L HN 0.710 nan 8.230 nan 0.000 0.473 10 A N -0.380 122.672 122.820 0.386 0.000 2.583 10 A HA 0.610 4.930 4.320 0.000 0.000 0.292 10 A C -2.883 174.978 177.584 0.462 0.000 1.045 10 A CA -0.736 51.547 52.037 0.408 0.000 0.672 10 A CB 0.696 19.921 19.000 0.375 0.000 1.283 10 A HN -0.184 nan 8.150 nan 0.000 0.419 11 P HA 0.382 nan 4.420 nan 0.000 0.284 11 P C -0.209 177.117 177.300 0.044 0.000 1.253 11 P CA -0.112 63.075 63.100 0.145 0.000 0.800 11 P CB 1.635 33.417 31.700 0.136 0.000 0.961 12 V N 5.189 124.918 119.914 -0.307 0.000 2.614 12 V HA 0.188 4.308 4.120 0.000 0.000 0.291 12 V C -0.268 175.665 176.094 -0.268 0.000 1.049 12 V CA -0.233 61.761 62.300 -0.510 0.000 1.038 12 V CB -0.196 31.081 31.823 -0.910 0.000 0.980 12 V HN 0.307 nan 8.190 nan 0.000 0.481 13 L N 7.726 128.866 121.223 -0.138 0.000 2.345 13 L HA 0.728 5.068 4.340 0.000 0.000 0.274 13 L C -0.519 176.164 176.870 -0.312 0.000 0.999 13 L CA -0.099 54.634 54.840 -0.178 0.000 0.849 13 L CB 1.579 43.703 42.059 0.109 0.000 1.220 13 L HN 0.846 nan 8.230 nan 0.000 0.422 14 S N -0.329 114.893 115.700 -0.796 0.000 2.579 14 S HA 0.260 4.730 4.470 0.000 0.000 0.290 14 S C 0.195 174.370 174.600 -0.707 0.000 1.123 14 S CA -1.001 56.882 58.200 -0.528 0.000 0.894 14 S CB 1.601 64.623 63.200 -0.295 0.000 1.095 14 S HN 0.571 nan 8.310 nan 0.000 0.450 15 E N 2.718 122.784 120.200 -0.224 0.000 2.132 15 E HA -0.301 4.049 4.350 0.000 0.000 0.218 15 E C 1.572 178.069 176.600 -0.172 0.000 1.058 15 E CA 2.151 58.542 56.400 -0.016 0.000 0.882 15 E CB -0.389 29.320 29.700 0.015 0.000 0.774 15 E HN 0.798 nan 8.360 nan 0.000 0.467 16 K N 0.408 120.684 120.400 -0.207 0.000 2.160 16 K HA -0.140 4.180 4.320 0.000 0.000 0.206 16 K C 2.061 178.459 176.600 -0.337 0.000 1.047 16 K CA 1.375 57.530 56.287 -0.220 0.000 0.930 16 K CB -0.208 32.183 32.500 -0.182 0.000 0.720 16 K HN 0.232 nan 8.250 nan 0.000 0.450 17 A N -0.018 122.496 122.820 -0.509 0.000 1.929 17 A HA -0.092 4.228 4.320 0.000 0.000 0.216 17 A C 1.645 178.726 177.584 -0.838 0.000 1.176 17 A CA 0.916 52.558 52.037 -0.658 0.000 0.628 17 A CB -0.547 18.002 19.000 -0.752 0.000 0.816 17 A HN 0.369 nan 8.150 nan 0.000 0.444 18 Y N -0.201 119.730 120.300 -0.616 0.000 2.263 18 Y HA 0.119 4.669 4.550 0.000 0.000 0.292 18 Y C 2.639 178.195 175.900 -0.574 0.000 1.130 18 Y CA 0.054 57.694 58.100 -0.767 0.000 1.179 18 Y CB -0.932 37.363 38.460 -0.275 0.000 0.998 18 Y HN 0.268 nan 8.280 nan 0.000 0.532 19 A N 0.115 122.815 122.820 -0.199 0.000 2.277 19 A HA 0.083 4.403 4.320 0.000 0.000 0.208 19 A C 2.206 179.656 177.584 -0.222 0.000 1.202 19 A CA 1.296 53.241 52.037 -0.153 0.000 0.762 19 A CB -1.274 17.657 19.000 -0.114 0.000 0.770 19 A HN 0.452 nan 8.150 nan 0.000 0.487 20 G N -2.527 106.034 108.800 -0.398 0.000 3.192 20 G HA2 0.276 4.236 3.960 0.000 0.000 0.239 20 G HA3 0.276 4.236 3.960 0.000 0.000 0.239 20 G C 0.802 175.491 174.900 -0.351 0.000 1.084 20 G CA -0.079 44.798 45.100 -0.372 0.000 0.784 20 G HN 0.518 nan 8.290 nan 0.000 0.540 21 F N 0.948 120.736 119.950 -0.270 0.000 2.797 21 F HA 0.237 4.764 4.527 0.000 0.000 0.302 21 F C 2.645 178.299 175.800 -0.243 0.000 1.130 21 F CA -0.064 57.701 58.000 -0.391 0.000 1.387 21 F CB 0.462 39.311 39.000 -0.252 0.000 1.107 21 F HN 0.225 nan 8.300 nan 0.000 0.577 22 A N 0.608 123.416 122.820 -0.019 0.000 1.828 22 A HA -0.123 4.197 4.320 0.000 0.000 0.215 22 A C 1.143 178.707 177.584 -0.033 0.000 1.203 22 A CA 1.096 53.121 52.037 -0.020 0.000 0.614 22 A CB -0.580 18.397 19.000 -0.037 0.000 0.844 22 A HN 0.247 nan 8.150 nan 0.000 0.445 23 E N -1.405 118.761 120.200 -0.057 0.000 2.869 23 E HA 0.444 4.794 4.350 0.000 0.000 0.258 23 E C 0.803 177.363 176.600 -0.066 0.000 1.354 23 E CA 0.310 56.684 56.400 -0.043 0.000 1.065 23 E CB 0.093 29.767 29.700 -0.043 0.000 1.215 23 E HN 0.317 nan 8.360 nan 0.000 0.659 24 G N 0.635 109.426 108.800 -0.016 0.000 3.455 24 G HA2 0.053 4.013 3.960 0.000 0.000 0.250 24 G HA3 0.053 4.013 3.960 0.000 0.000 0.250 24 G C -0.483 174.426 174.900 0.016 0.000 1.071 24 G CA -0.115 45.008 45.100 0.038 0.000 1.812 24 G HN 0.091 nan 8.290 nan 0.000 0.643 25 K N 1.471 121.781 120.400 -0.150 0.000 2.423 25 K HA 0.269 4.589 4.320 0.000 0.000 0.234 25 K C -1.149 175.330 176.600 -0.202 0.000 1.051 25 K CA -0.507 55.713 56.287 -0.112 0.000 1.021 25 K CB 0.935 33.360 32.500 -0.124 0.000 1.474 25 K HN 0.313 nan 8.250 nan 0.000 0.474 26 Y N 0.527 120.845 120.300 0.030 0.000 2.308 26 Y HA 0.211 4.761 4.550 0.000 0.000 0.329 26 Y C 1.008 176.759 175.900 -0.248 0.000 1.111 26 Y CA -0.476 57.609 58.100 -0.026 0.000 1.179 26 Y CB 1.759 40.154 38.460 -0.109 0.000 1.201 26 Y HN 0.261 nan 8.280 nan 0.000 0.483 27 T N 3.604 117.971 114.554 -0.313 0.000 2.807 27 T HA 0.738 5.088 4.350 0.000 0.000 0.279 27 T C -1.090 173.275 174.700 -0.558 0.000 0.993 27 T CA -0.486 61.406 62.100 -0.346 0.000 0.970 27 T CB 0.154 68.813 68.868 -0.347 0.000 0.950 27 T HN 0.349 nan 8.240 nan 0.000 0.441 28 F N 1.878 121.732 119.950 -0.160 0.000 2.639 28 F HA 0.713 5.240 4.527 0.000 0.000 0.339 28 F C -0.474 175.218 175.800 -0.179 0.000 1.071 28 F CA -1.554 56.367 58.000 -0.131 0.000 0.994 28 F CB 1.261 40.273 39.000 0.021 0.000 1.341 28 F HN 0.547 nan 8.300 nan 0.000 0.498 29 W N 1.173 122.629 121.300 0.260 0.000 2.433 29 W HA 0.694 5.354 4.660 0.000 0.000 0.315 29 W C -1.043 175.555 176.519 0.132 0.000 1.087 29 W CA -0.623 56.804 57.345 0.136 0.000 1.205 29 W CB 1.634 31.157 29.460 0.106 0.000 1.288 29 W HN 0.189 nan 8.180 nan 0.000 0.504 30 V N 0.306 120.438 119.914 0.363 0.000 3.156 30 V HA 0.299 4.419 4.120 0.000 0.000 0.311 30 V C -0.714 175.483 176.094 0.171 0.000 1.208 30 V CA -1.387 61.045 62.300 0.221 0.000 1.063 30 V CB 1.367 33.274 31.823 0.139 0.000 1.098 30 V HN 0.424 nan 8.190 nan 0.000 0.452 31 H N 2.602 121.715 119.070 0.072 0.000 2.975 31 H HA 0.234 4.790 4.556 0.000 0.000 0.303 31 H C -1.985 173.367 175.328 0.041 0.000 1.023 31 H CA -1.204 54.875 56.048 0.050 0.000 1.473 31 H CB 1.239 31.024 29.762 0.039 0.000 1.498 31 H HN 0.315 nan 8.280 nan 0.000 0.549 32 P HA -0.240 nan 4.420 nan 0.000 0.218 32 P C 0.427 177.631 177.300 -0.160 0.000 1.150 32 P CA 1.934 64.876 63.100 -0.263 0.000 0.841 32 P CB 0.216 31.791 31.700 -0.208 0.000 0.784 33 K N -1.473 118.759 120.400 -0.280 0.000 2.393 33 K HA 0.260 4.580 4.320 0.000 0.000 0.193 33 K C 0.812 177.503 176.600 0.152 0.000 1.026 33 K CA -0.138 56.181 56.287 0.054 0.000 1.064 33 K CB 0.161 32.771 32.500 0.183 0.000 0.833 33 K HN 0.061 nan 8.250 nan 0.000 0.521 34 A N 1.960 124.877 122.820 0.162 0.000 2.492 34 A HA 0.069 4.389 4.320 0.000 0.000 0.254 34 A C 0.055 177.677 177.584 0.063 0.000 1.091 34 A CA 0.277 52.389 52.037 0.124 0.000 0.768 34 A CB 0.296 19.370 19.000 0.125 0.000 1.028 34 A HN 0.063 nan 8.150 nan 0.000 0.498 35 T N 2.104 116.690 114.554 0.053 0.000 2.767 35 T HA 0.253 4.603 4.350 0.000 0.000 0.288 35 T C 1.320 176.035 174.700 0.025 0.000 0.963 35 T CA -0.421 61.703 62.100 0.039 0.000 1.019 35 T CB 0.359 69.251 68.868 0.040 0.000 0.923 35 T HN 0.751 nan 8.240 nan 0.000 0.468 36 K N 2.241 122.655 120.400 0.022 0.000 2.250 36 K HA -0.252 4.068 4.320 0.000 0.000 0.217 36 K C 1.883 178.489 176.600 0.011 0.000 1.010 36 K CA 2.734 59.031 56.287 0.016 0.000 0.937 36 K CB -0.437 32.074 32.500 0.018 0.000 0.892 36 K HN 0.640 nan 8.250 nan 0.000 0.481 37 T N 0.196 114.758 114.554 0.012 0.000 3.035 37 T HA -0.116 4.234 4.350 0.000 0.000 0.268 37 T C 1.485 176.185 174.700 0.001 0.000 1.109 37 T CA 1.481 63.585 62.100 0.007 0.000 1.119 37 T CB -0.088 68.785 68.868 0.009 0.000 0.900 37 T HN 0.544 nan 8.240 nan 0.000 0.503 38 E N 0.510 120.711 120.200 0.002 0.000 2.431 38 E HA 0.108 4.458 4.350 0.000 0.000 0.200 38 E C 1.708 178.296 176.600 -0.019 0.000 0.995 38 E CA 0.174 56.571 56.400 -0.006 0.000 0.915 38 E CB -0.180 29.522 29.700 0.004 0.000 0.930 38 E HN 0.446 nan 8.360 nan 0.000 0.496 39 I N 1.338 121.900 120.570 -0.013 0.000 2.876 39 I HA -0.071 4.099 4.170 0.000 0.000 0.264 39 I C 2.551 178.642 176.117 -0.043 0.000 1.204 39 I CA 0.557 61.839 61.300 -0.031 0.000 1.485 39 I CB -0.063 37.929 38.000 -0.013 0.000 1.103 39 I HN 0.046 nan 8.210 nan 0.000 0.446 40 K N 1.739 122.125 120.400 -0.023 0.000 1.984 40 K HA -0.144 4.176 4.320 0.000 0.000 0.209 40 K C 1.740 178.322 176.600 -0.030 0.000 1.046 40 K CA 1.786 58.062 56.287 -0.018 0.000 0.934 40 K CB -0.117 32.380 32.500 -0.005 0.000 0.717 40 K HN 0.356 nan 8.250 nan 0.000 0.438 41 N N 0.350 119.030 118.700 -0.033 0.000 2.244 41 N HA -0.133 4.607 4.740 0.000 0.000 0.183 41 N C 1.862 177.325 175.510 -0.077 0.000 1.016 41 N CA 0.623 53.646 53.050 -0.044 0.000 0.866 41 N CB -0.130 38.334 38.487 -0.038 0.000 0.980 41 N HN 0.270 nan 8.380 nan 0.000 0.430 42 A N 1.293 124.060 122.820 -0.088 0.000 1.859 42 A HA -0.154 4.166 4.320 0.000 0.000 0.217 42 A C 2.422 179.916 177.584 -0.151 0.000 1.198 42 A CA 1.507 53.461 52.037 -0.137 0.000 0.629 42 A CB -1.093 17.834 19.000 -0.120 0.000 0.830 42 A HN 0.185 nan 8.150 nan 0.000 0.446 43 V N 0.032 119.883 119.914 -0.105 0.000 2.427 43 V HA -0.205 3.915 4.120 0.000 0.000 0.248 43 V C 2.305 178.435 176.094 0.061 0.000 1.051 43 V CA 2.470 64.764 62.300 -0.009 0.000 1.048 43 V CB -0.642 31.103 31.823 -0.131 0.000 0.666 43 V HN 0.689 nan 8.190 nan 0.000 0.456 44 E N 0.019 120.217 120.200 -0.003 0.000 2.097 44 E HA -0.252 4.098 4.350 0.000 0.000 0.196 44 E C 2.158 178.751 176.600 -0.013 0.000 1.000 44 E CA 2.131 58.534 56.400 0.006 0.000 0.804 44 E CB -0.260 29.435 29.700 -0.009 0.000 0.740 44 E HN 0.855 nan 8.360 nan 0.000 0.454 45 T N -1.709 112.799 114.554 -0.076 0.000 3.014 45 T HA 0.172 4.522 4.350 0.000 0.000 0.263 45 T C 1.999 176.586 174.700 -0.188 0.000 1.078 45 T CA 0.661 62.693 62.100 -0.114 0.000 1.135 45 T CB 0.107 68.885 68.868 -0.150 0.000 0.895 45 T HN 0.138 nan 8.240 nan 0.000 0.480 46 A N 1.625 124.279 122.820 -0.276 0.000 1.855 46 A HA 0.228 4.548 4.320 0.000 0.000 0.215 46 A C 1.336 178.597 177.584 -0.538 0.000 1.191 46 A CA 0.937 52.667 52.037 -0.510 0.000 0.613 46 A CB -0.731 17.917 19.000 -0.587 0.000 0.829 46 A HN 0.576 nan 8.150 nan 0.000 0.442 47 F N -0.574 119.327 119.950 -0.081 0.000 2.791 47 F HA 0.366 4.893 4.527 0.000 0.000 0.308 47 F C 0.103 175.874 175.800 -0.049 0.000 1.138 47 F CA -0.935 57.036 58.000 -0.049 0.000 1.294 47 F CB -0.434 38.529 39.000 -0.061 0.000 0.975 47 F HN -0.014 nan 8.300 nan 0.000 0.512 48 K N 1.210 121.661 120.400 0.085 0.000 4.768 48 K HA -0.106 4.214 4.320 0.000 0.000 0.286 48 K C -0.854 175.780 176.600 0.057 0.000 0.770 48 K CA 0.214 56.531 56.287 0.050 0.000 0.824 48 K CB -0.781 31.736 32.500 0.030 0.000 1.900 48 K HN 0.203 nan 8.250 nan 0.000 0.407 49 V N 1.128 121.074 119.914 0.054 0.000 3.077 49 V HA 0.228 4.348 4.120 0.000 0.000 0.299 49 V C -0.935 175.177 176.094 0.029 0.000 1.276 49 V CA -1.070 61.252 62.300 0.036 0.000 0.993 49 V CB 2.261 34.097 31.823 0.022 0.000 1.076 49 V HN 0.381 nan 8.190 nan 0.000 0.434 50 K N 2.847 123.263 120.400 0.027 0.000 2.297 50 K HA 0.593 4.913 4.320 0.000 0.000 0.286 50 K C -1.065 175.554 176.600 0.032 0.000 1.053 50 K CA 0.014 56.316 56.287 0.025 0.000 0.940 50 K CB 1.254 33.767 32.500 0.023 0.000 1.019 50 K HN 0.394 nan 8.250 nan 0.000 0.475 51 V N 5.904 125.835 119.914 0.028 0.000 2.435 51 V HA 0.212 4.332 4.120 0.000 0.000 0.290 51 V C 0.454 176.566 176.094 0.031 0.000 1.030 51 V CA -0.525 61.796 62.300 0.035 0.000 0.881 51 V CB 1.612 33.452 31.823 0.028 0.000 0.983 51 V HN 0.739 nan 8.190 nan 0.000 0.445 52 V N 3.407 123.343 119.914 0.036 0.000 3.570 52 V HA 0.325 4.445 4.120 0.000 0.000 0.257 52 V C 0.501 176.610 176.094 0.025 0.000 1.272 52 V CA 0.301 62.617 62.300 0.028 0.000 1.079 52 V CB 0.144 31.983 31.823 0.027 0.000 0.829 52 V HN 0.779 nan 8.190 nan 0.000 0.454 53 K N 0.961 121.379 120.400 0.030 0.000 2.695 53 K HA 0.480 4.800 4.320 0.000 0.000 0.255 53 K C -1.762 174.855 176.600 0.029 0.000 1.016 53 K CA -0.206 56.096 56.287 0.024 0.000 0.928 53 K CB 2.455 34.966 32.500 0.018 0.000 1.235 53 K HN -0.002 nan 8.250 nan 0.000 0.467 54 V N 4.168 124.097 119.914 0.025 0.000 2.383 54 V HA 0.317 4.437 4.120 0.000 0.000 0.275 54 V C -0.171 175.935 176.094 0.019 0.000 1.036 54 V CA -0.547 61.770 62.300 0.028 0.000 0.889 54 V CB 1.243 33.080 31.823 0.024 0.000 0.985 54 V HN 0.711 nan 8.190 nan 0.000 0.459 55 N N 2.659 121.368 118.700 0.016 0.000 2.321 55 N HA 0.724 5.464 4.740 0.000 0.000 0.299 55 N C -0.713 174.797 175.510 -0.001 0.000 1.048 55 N CA -0.435 52.617 53.050 0.004 0.000 0.836 55 N CB 2.482 40.964 38.487 -0.008 0.000 1.269 55 N HN 0.774 nan 8.380 nan 0.000 0.486 56 T N -0.581 113.971 114.554 -0.002 0.000 2.916 56 T HA 0.675 5.025 4.350 0.000 0.000 0.305 56 T C -1.255 173.439 174.700 -0.009 0.000 1.119 56 T CA -0.836 61.257 62.100 -0.013 0.000 1.008 56 T CB 1.224 70.081 68.868 -0.019 0.000 1.129 56 T HN 0.234 nan 8.240 nan 0.000 0.480 57 L N -0.658 120.551 121.223 -0.024 0.000 2.434 57 L HA 0.644 4.984 4.340 0.000 0.000 0.260 57 L C -0.615 176.250 176.870 -0.008 0.000 0.983 57 L CA -1.188 53.660 54.840 0.014 0.000 0.820 57 L CB 0.749 42.822 42.059 0.025 0.000 1.361 57 L HN 0.779 nan 8.230 nan 0.000 0.410 58 H N 0.911 120.014 119.070 0.054 0.000 2.582 58 H HA 0.652 5.208 4.556 0.000 0.000 0.345 58 H C -0.990 174.383 175.328 0.076 0.000 1.104 58 H CA -0.153 55.931 56.048 0.062 0.000 1.390 58 H CB 2.326 32.107 29.762 0.032 0.000 1.461 58 H HN 0.490 nan 8.280 nan 0.000 0.551 59 V N 5.640 125.673 119.914 0.198 0.000 2.409 59 V HA 0.215 4.335 4.120 0.000 0.000 0.290 59 V C 0.316 176.470 176.094 0.100 0.000 1.017 59 V CA -0.718 61.677 62.300 0.159 0.000 0.841 59 V CB 1.345 33.305 31.823 0.229 0.000 1.003 59 V HN 0.672 nan 8.190 nan 0.000 0.426 60 R N 2.567 123.113 120.500 0.077 0.000 2.543 60 R HA 0.459 4.799 4.340 0.000 0.000 0.277 60 R C 0.800 177.111 176.300 0.017 0.000 1.074 60 R CA 0.030 56.154 56.100 0.040 0.000 1.076 60 R CB 0.946 31.264 30.300 0.031 0.000 0.993 60 R HN 0.873 nan 8.270 nan 0.000 0.459 61 G N 2.051 110.849 108.800 -0.003 0.000 2.467 61 G HA2 0.087 4.047 3.960 0.000 0.000 0.257 61 G HA3 0.087 4.047 3.960 0.000 0.000 0.257 61 G C -0.534 174.362 174.900 -0.006 0.000 1.227 61 G CA -0.559 44.530 45.100 -0.018 0.000 0.835 61 G HN 0.438 nan 8.290 nan 0.000 0.556 62 K N 1.580 121.977 120.400 -0.006 0.000 2.276 62 K HA 0.141 4.461 4.320 0.000 0.000 0.283 62 K C 0.201 176.801 176.600 0.001 0.000 1.044 62 K CA -0.357 55.931 56.287 0.001 0.000 0.944 62 K CB 0.965 33.467 32.500 0.004 0.000 1.012 62 K HN 0.321 nan 8.250 nan 0.000 0.472 63 K N 3.532 123.934 120.400 0.003 0.000 2.412 63 K HA 0.119 4.439 4.320 0.000 0.000 0.281 63 K C -0.136 176.468 176.600 0.006 0.000 1.027 63 K CA 0.068 56.358 56.287 0.005 0.000 0.989 63 K CB 0.512 33.015 32.500 0.005 0.000 0.935 63 K HN 0.309 nan 8.250 nan 0.000 0.475 64 K N 2.900 123.306 120.400 0.010 0.000 2.426 64 K HA 0.386 4.706 4.320 0.000 0.000 0.251 64 K C 0.077 176.689 176.600 0.021 0.000 0.941 64 K CA -0.880 55.414 56.287 0.013 0.000 0.808 64 K CB 2.155 34.662 32.500 0.012 0.000 1.265 64 K HN 0.586 nan 8.250 nan 0.000 0.432 65 R N 1.164 121.675 120.500 0.019 0.000 2.856 65 R HA 0.656 4.996 4.340 0.000 0.000 0.258 65 R C -0.539 175.782 176.300 0.035 0.000 1.066 65 R CA -0.970 55.144 56.100 0.023 0.000 1.045 65 R CB 0.675 30.975 30.300 -0.001 0.000 1.178 65 R HN 0.596 nan 8.270 nan 0.000 0.499 66 L N 0.119 121.372 121.223 0.051 0.000 2.400 66 L HA 0.301 4.641 4.340 0.000 0.000 0.261 66 L C -0.498 176.413 176.870 0.069 0.000 1.554 66 L CA 0.430 55.313 54.840 0.072 0.000 0.774 66 L CB 0.664 42.788 42.059 0.109 0.000 0.964 66 L HN 1.083 nan 8.230 nan 0.000 0.524 67 G N 2.770 111.561 108.800 -0.014 0.000 2.675 67 G HA2 -0.271 3.689 3.960 0.000 0.000 0.196 67 G HA3 -0.271 3.689 3.960 0.000 0.000 0.196 67 G C 0.652 175.368 174.900 -0.307 0.000 0.679 67 G CA 0.555 45.602 45.100 -0.089 0.000 0.886 67 G HN 0.925 nan 8.290 nan 0.000 0.320 68 R N -0.427 119.861 120.500 -0.353 0.000 2.248 68 R HA -0.288 4.052 4.340 0.000 0.000 0.154 68 R C 0.336 176.298 176.300 -0.564 0.000 0.881 68 R CA 2.124 57.874 56.100 -0.583 0.000 1.877 68 R CB -1.568 28.098 30.300 -1.057 0.000 0.832 68 R HN 0.879 nan 8.270 nan 0.000 0.665 69 Y N 3.694 123.993 120.300 -0.001 0.000 2.425 69 Y HA 0.501 5.051 4.550 0.000 0.000 0.347 69 Y C 0.692 176.590 175.900 -0.002 0.000 0.976 69 Y CA -0.832 57.267 58.100 -0.002 0.000 1.190 69 Y CB 0.531 38.990 38.460 -0.002 0.000 1.136 69 Y HN 0.097 nan 8.280 nan 0.000 0.517 70 L N 1.857 123.136 121.223 0.093 0.000 2.334 70 L HA 1.073 5.413 4.340 0.000 0.000 0.276 70 L C 0.331 177.236 176.870 0.059 0.000 1.014 70 L CA -0.825 54.048 54.840 0.055 0.000 0.815 70 L CB 1.827 43.898 42.059 0.020 0.000 1.268 70 L HN 0.699 nan 8.230 nan 0.000 0.428 71 G N 1.343 110.168 108.800 0.043 0.000 2.749 71 G HA2 0.498 4.458 3.960 0.000 0.000 0.300 71 G HA3 0.498 4.458 3.960 0.000 0.000 0.300 71 G C -2.066 172.844 174.900 0.017 0.000 1.352 71 G CA -0.657 44.462 45.100 0.031 0.000 0.789 71 G HN 0.570 nan 8.290 nan 0.000 0.509 72 K N -0.111 120.295 120.400 0.009 0.000 2.318 72 K HA 0.560 4.880 4.320 0.000 0.000 0.249 72 K C -0.210 176.386 176.600 -0.008 0.000 0.942 72 K CA -0.726 55.561 56.287 0.000 0.000 0.808 72 K CB 2.031 34.530 32.500 -0.001 0.000 1.189 72 K HN 0.460 nan 8.250 nan 0.000 0.428 73 R N 1.983 122.473 120.500 -0.016 0.000 2.543 73 R HA 0.290 4.630 4.340 0.000 0.000 0.268 73 R C -2.287 173.988 176.300 -0.041 0.000 1.067 73 R CA -1.778 54.303 56.100 -0.031 0.000 1.142 73 R CB 0.453 30.729 30.300 -0.040 0.000 1.110 73 R HN 0.428 nan 8.270 nan 0.000 0.549 74 P HA -0.043 nan 4.420 nan 0.000 0.268 74 P C -1.064 176.191 177.300 -0.076 0.000 1.205 74 P CA 0.271 63.333 63.100 -0.063 0.000 0.771 74 P CB 0.465 32.118 31.700 -0.077 0.000 0.858 75 D N 3.098 123.469 120.400 -0.048 0.000 2.308 75 D HA 0.222 4.862 4.640 0.000 0.000 0.251 75 D C 0.560 176.832 176.300 -0.046 0.000 1.127 75 D CA 0.180 54.165 54.000 -0.025 0.000 0.876 75 D CB 0.908 41.716 40.800 0.014 0.000 1.176 75 D HN 0.234 nan 8.370 nan 0.000 0.446 76 R N 1.172 121.643 120.500 -0.049 0.000 3.006 76 R HA 0.637 4.977 4.340 0.000 0.000 0.235 76 R C -0.180 176.153 176.300 0.054 0.000 1.362 76 R CA -0.908 55.152 56.100 -0.067 0.000 1.067 76 R CB 1.602 31.700 30.300 -0.336 0.000 1.396 76 R HN 0.130 nan 8.270 nan 0.000 0.504 77 K N 0.733 121.212 120.400 0.131 0.000 2.615 77 K HA 0.292 4.612 4.320 0.000 0.000 0.249 77 K C -1.295 175.462 176.600 0.260 0.000 0.977 77 K CA -0.457 55.856 56.287 0.043 0.000 0.833 77 K CB 1.311 33.684 32.500 -0.210 0.000 1.208 77 K HN 0.362 nan 8.250 nan 0.000 0.443 78 K N 1.297 121.801 120.400 0.174 0.000 2.098 78 K HA 0.655 4.975 4.320 0.000 0.000 0.257 78 K C -0.856 175.735 176.600 -0.016 0.000 0.999 78 K CA -0.681 55.597 56.287 -0.016 0.000 0.924 78 K CB 1.646 34.017 32.500 -0.217 0.000 1.028 78 K HN 0.564 nan 8.250 nan 0.000 0.466 79 A N 2.525 125.337 122.820 -0.014 0.000 2.497 79 A HA 0.371 4.691 4.320 0.000 0.000 0.280 79 A C -1.187 176.432 177.584 0.058 0.000 1.065 79 A CA -0.660 51.397 52.037 0.033 0.000 0.781 79 A CB 0.472 19.517 19.000 0.075 0.000 1.289 79 A HN 0.802 nan 8.150 nan 0.000 0.415 80 I N 3.822 124.399 120.570 0.011 0.000 2.359 80 I HA 0.650 4.820 4.170 0.000 0.000 0.284 80 I C -1.005 175.143 176.117 0.051 0.000 1.018 80 I CA -0.759 60.543 61.300 0.003 0.000 1.173 80 I CB 1.049 38.998 38.000 -0.085 0.000 1.326 80 I HN 0.457 nan 8.210 nan 0.000 0.462 81 V N 6.948 126.942 119.914 0.133 0.000 2.539 81 V HA 0.415 4.535 4.120 0.000 0.000 0.292 81 V C -0.359 175.817 176.094 0.137 0.000 1.045 81 V CA -0.302 62.080 62.300 0.137 0.000 0.945 81 V CB 1.753 33.685 31.823 0.183 0.000 0.993 81 V HN 0.877 nan 8.190 nan 0.000 0.464 82 Q N 4.715 124.571 119.800 0.095 0.000 2.368 82 Q HA 0.464 4.804 4.340 0.000 0.000 0.256 82 Q C -0.998 175.062 176.000 0.100 0.000 0.980 82 Q CA -0.117 55.738 55.803 0.086 0.000 0.887 82 Q CB 1.302 30.067 28.738 0.046 0.000 1.221 82 Q HN 0.710 nan 8.270 nan 0.000 0.458 83 V N 3.320 123.321 119.914 0.145 0.000 2.649 83 V HA 0.542 4.662 4.120 0.000 0.000 0.292 83 V C 0.381 176.528 176.094 0.088 0.000 1.055 83 V CA -0.350 62.024 62.300 0.124 0.000 1.023 83 V CB 1.090 33.020 31.823 0.178 0.000 0.992 83 V HN 0.970 nan 8.190 nan 0.000 0.480 84 A N 7.740 130.597 122.820 0.061 0.000 2.520 84 A HA 0.311 4.631 4.320 0.000 0.000 0.235 84 A C -1.786 175.827 177.584 0.049 0.000 1.065 84 A CA -0.797 51.267 52.037 0.046 0.000 0.764 84 A CB -0.550 18.471 19.000 0.035 0.000 1.002 84 A HN 0.753 nan 8.150 nan 0.000 0.502 85 P HA 0.068 nan 4.420 nan 0.000 0.259 85 P C 0.991 178.313 177.300 0.037 0.000 1.163 85 P CA 1.661 64.782 63.100 0.035 0.000 0.760 85 P CB 0.361 32.076 31.700 0.025 0.000 0.762 86 G N 2.973 111.798 108.800 0.042 0.000 4.024 86 G HA2 -0.214 3.746 3.960 0.000 0.000 0.206 86 G HA3 -0.214 3.746 3.960 0.000 0.000 0.206 86 G C 0.103 175.033 174.900 0.051 0.000 1.608 86 G CA -0.178 44.945 45.100 0.039 0.000 1.221 86 G HN 0.580 nan 8.290 nan 0.000 0.623 87 Q N 1.309 121.139 119.800 0.051 0.000 2.498 87 Q HA 0.411 4.751 4.340 0.000 0.000 0.299 87 Q C -0.119 175.930 176.000 0.081 0.000 1.178 87 Q CA 1.210 57.044 55.803 0.052 0.000 0.997 87 Q CB 0.147 28.910 28.738 0.043 0.000 1.306 87 Q HN 0.644 nan 8.270 nan 0.000 0.468 88 K N 0.694 121.122 120.400 0.047 0.000 2.542 88 K HA 0.468 4.788 4.320 0.000 0.000 0.259 88 K C -1.293 175.232 176.600 -0.126 0.000 0.932 88 K CA -0.488 55.836 56.287 0.061 0.000 0.820 88 K CB 1.461 34.009 32.500 0.080 0.000 1.345 88 K HN 0.368 nan 8.250 nan 0.000 0.432 89 I N 3.614 123.904 120.570 -0.467 0.000 2.276 89 I HA 0.061 4.231 4.170 0.000 0.000 0.290 89 I C 0.943 176.875 176.117 -0.307 0.000 1.109 89 I CA -0.365 60.611 61.300 -0.540 0.000 1.229 89 I CB 0.703 38.019 38.000 -1.141 0.000 1.452 89 I HN 0.627 nan 8.210 nan 0.000 0.497 90 E N 4.123 124.262 120.200 -0.101 0.000 2.097 90 E HA -0.265 4.085 4.350 0.000 0.000 0.196 90 E C 2.271 178.851 176.600 -0.033 0.000 1.000 90 E CA 1.496 57.867 56.400 -0.049 0.000 0.804 90 E CB -0.213 29.485 29.700 -0.004 0.000 0.740 90 E HN 0.786 nan 8.360 nan 0.000 0.454 91 A N 1.595 124.445 122.820 0.050 0.000 1.909 91 A HA -0.221 4.099 4.320 0.000 0.000 0.221 91 A C 2.323 179.935 177.584 0.048 0.000 1.223 91 A CA 1.850 53.961 52.037 0.123 0.000 0.658 91 A CB -0.902 18.322 19.000 0.372 0.000 0.831 91 A HN 0.262 nan 8.150 nan 0.000 0.462 92 L N -0.430 120.755 121.223 -0.063 0.000 2.599 92 L HA 0.012 4.352 4.340 0.000 0.000 0.230 92 L C 1.192 177.880 176.870 -0.302 0.000 1.141 92 L CA 0.116 54.883 54.840 -0.122 0.000 0.877 92 L CB -0.314 41.654 42.059 -0.150 0.000 1.009 92 L HN 0.318 nan 8.230 nan 0.000 0.447 93 E N 1.248 121.294 120.200 -0.257 0.000 2.405 93 E HA 0.063 4.413 4.350 0.000 0.000 0.194 93 E C 0.848 177.361 176.600 -0.145 0.000 1.149 93 E CA 0.022 56.261 56.400 -0.269 0.000 0.933 93 E CB -0.009 29.600 29.700 -0.152 0.000 1.028 93 E HN 0.385 nan 8.360 nan 0.000 0.487 94 G N 0.000 108.746 108.800 -0.089 0.000 5.446 94 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 94 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 94 G CA 0.000 45.075 45.100 -0.041 0.000 0.502 94 G HN 0.000 nan 8.290 nan 0.000 0.925