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 1lq9_1_A DATA FIRST_RESID 2 DATA SEQUENCE AEVNDPRVGF VAVVTFPVDG PATQHKLVEL ATGGVQEWIR EVPGFLSATY DATA SEQUENCE HASTDGTAVV NYAQWESEQA YRVNFGADPR SAELREALSS LPGLMGPPKA DATA SEQUENCE VFMTPRGAIL PS 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.563 177.584 -0.035 0.000 1.274 2 A CA 0.000 51.992 52.037 -0.075 0.000 0.836 2 A CB 0.000 18.947 19.000 -0.088 0.000 0.831 3 E N 0.360 120.544 120.200 -0.025 0.000 2.481 3 E HA 0.131 4.480 4.350 -0.000 0.000 0.263 3 E C 1.642 178.244 176.600 0.004 0.000 0.992 3 E CA 0.548 56.941 56.400 -0.012 0.000 0.938 3 E CB 0.805 30.497 29.700 -0.013 0.000 0.933 3 E HN 1.063 nan 8.360 nan 0.000 0.453 4 V N 0.796 120.715 119.914 0.009 0.000 2.568 4 V HA -0.266 3.854 4.120 -0.000 0.000 0.253 4 V C 1.334 177.448 176.094 0.035 0.000 1.072 4 V CA 1.957 64.278 62.300 0.034 0.000 1.084 4 V CB -0.556 31.261 31.823 -0.010 0.000 0.676 4 V HN 0.686 nan 8.190 nan 0.000 0.469 5 N N 0.000 118.709 118.700 0.014 0.000 2.235 5 N HA 0.032 4.772 4.740 -0.000 0.000 0.209 5 N C 0.256 175.773 175.510 0.011 0.000 1.122 5 N CA 0.043 53.101 53.050 0.013 0.000 0.845 5 N CB -0.481 38.009 38.487 0.005 0.000 1.004 5 N HN 0.607 nan 8.380 nan 0.000 0.499 6 D N 2.551 122.956 120.400 0.008 0.000 2.458 6 D HA 0.046 4.686 4.640 -0.000 0.000 0.243 6 D C -1.237 175.069 176.300 0.009 0.000 1.146 6 D CA -1.478 52.523 54.000 0.002 0.000 0.877 6 D CB 1.603 42.398 40.800 -0.009 0.000 1.176 6 D HN 0.074 nan 8.370 nan 0.000 0.461 7 P HA -0.071 nan 4.420 nan 0.000 0.228 7 P C 0.972 178.286 177.300 0.022 0.000 1.151 7 P CA 0.607 63.718 63.100 0.018 0.000 0.770 7 P CB 0.289 31.998 31.700 0.015 0.000 0.786 8 R N -0.297 120.212 120.500 0.015 0.000 2.235 8 R HA 0.048 4.388 4.340 -0.000 0.000 0.213 8 R C 0.461 176.780 176.300 0.031 0.000 1.059 8 R CA 0.300 56.412 56.100 0.020 0.000 0.997 8 R CB -0.329 29.973 30.300 0.003 0.000 0.884 8 R HN 0.080 nan 8.270 nan 0.000 0.462 9 V N 1.186 121.115 119.914 0.025 0.000 2.381 9 V HA 0.083 4.202 4.120 -0.000 0.000 0.257 9 V C 1.236 177.374 176.094 0.073 0.000 1.057 9 V CA 0.351 62.673 62.300 0.037 0.000 1.013 9 V CB 0.978 32.810 31.823 0.014 0.000 1.069 9 V HN 0.356 nan 8.190 nan 0.000 0.484 10 G N 3.811 112.686 108.800 0.125 0.000 2.921 10 G HA2 0.207 4.167 3.960 -0.000 0.000 0.213 10 G HA3 0.207 4.167 3.960 -0.000 0.000 0.213 10 G C -0.177 174.874 174.900 0.253 0.000 1.143 10 G CA 0.153 45.345 45.100 0.152 0.000 0.764 10 G HN 0.507 nan 8.290 nan 0.000 0.542 11 F N 0.332 120.315 119.950 0.055 0.000 2.635 11 F HA 0.615 5.142 4.527 -0.000 0.000 0.314 11 F C -1.546 174.269 175.800 0.026 0.000 1.119 11 F CA -1.088 56.931 58.000 0.032 0.000 1.000 11 F CB 1.919 40.937 39.000 0.029 0.000 1.278 11 F HN -0.138 nan 8.300 nan 0.000 0.446 12 V N 4.309 123.869 119.914 -0.590 0.000 2.735 12 V HA 0.906 5.025 4.120 -0.000 0.000 0.310 12 V C -0.711 174.979 176.094 -0.674 0.000 1.061 12 V CA -0.596 61.391 62.300 -0.521 0.000 0.913 12 V CB 1.766 33.326 31.823 -0.438 0.000 1.005 12 V HN 1.023 nan 8.190 nan 0.000 0.428 13 A N 3.785 126.343 122.820 -0.437 0.000 2.331 13 A HA 0.859 5.179 4.320 -0.000 0.000 0.320 13 A C -1.026 176.375 177.584 -0.305 0.000 1.138 13 A CA -0.541 51.283 52.037 -0.354 0.000 0.790 13 A CB 1.659 20.567 19.000 -0.155 0.000 1.206 13 A HN 0.677 nan 8.150 nan 0.000 0.470 14 V N 3.338 123.075 119.914 -0.296 0.000 2.334 14 V HA 0.421 4.541 4.120 -0.000 0.000 0.281 14 V C -0.450 175.526 176.094 -0.196 0.000 1.016 14 V CA -0.408 61.790 62.300 -0.170 0.000 0.832 14 V CB 1.226 32.992 31.823 -0.095 0.000 0.999 14 V HN 0.631 nan 8.190 nan 0.000 0.439 15 V N 3.988 123.832 119.914 -0.117 0.000 2.448 15 V HA 0.498 4.617 4.120 -0.000 0.000 0.295 15 V C 0.198 176.239 176.094 -0.090 0.000 1.025 15 V CA -0.312 61.893 62.300 -0.158 0.000 0.859 15 V CB 2.047 33.806 31.823 -0.108 0.000 0.988 15 V HN 0.865 nan 8.190 nan 0.000 0.431 16 T N 5.617 120.064 114.554 -0.178 0.000 2.779 16 T HA 0.638 4.988 4.350 -0.000 0.000 0.280 16 T C -0.743 173.871 174.700 -0.143 0.000 0.987 16 T CA -0.060 62.013 62.100 -0.046 0.000 0.966 16 T CB 0.546 69.388 68.868 -0.044 0.000 0.933 16 T HN 0.309 nan 8.240 nan 0.000 0.442 17 F N 5.449 125.434 119.950 0.058 0.000 2.388 17 F HA 0.381 4.908 4.527 -0.000 0.000 0.358 17 F C -1.979 173.853 175.800 0.054 0.000 1.122 17 F CA -2.716 55.325 58.000 0.067 0.000 1.056 17 F CB 1.498 40.557 39.000 0.100 0.000 1.155 17 F HN 0.268 nan 8.300 nan 0.000 0.461 18 P HA 0.281 nan 4.420 nan 0.000 0.282 18 P C -0.888 176.487 177.300 0.125 0.000 1.262 18 P CA -0.148 63.022 63.100 0.116 0.000 0.773 18 P CB 1.717 33.457 31.700 0.067 0.000 0.879 19 V N 0.164 120.140 119.914 0.104 0.000 3.141 19 V HA 0.500 4.620 4.120 -0.000 0.000 0.312 19 V C 0.718 176.850 176.094 0.063 0.000 1.157 19 V CA -0.841 61.511 62.300 0.087 0.000 1.041 19 V CB 1.962 33.837 31.823 0.087 0.000 1.071 19 V HN 0.440 nan 8.190 nan 0.000 0.441 20 D N -0.260 120.171 120.400 0.053 0.000 2.340 20 D HA 0.477 5.117 4.640 -0.000 0.000 0.220 20 D C 0.628 176.951 176.300 0.038 0.000 1.039 20 D CA 0.981 55.006 54.000 0.042 0.000 0.866 20 D CB 0.572 41.394 40.800 0.037 0.000 0.913 20 D HN 1.533 nan 8.370 nan 0.000 0.523 21 G N -0.424 108.401 108.800 0.043 0.000 2.341 21 G HA2 0.138 4.098 3.960 -0.000 0.000 0.293 21 G HA3 0.138 4.098 3.960 -0.000 0.000 0.293 21 G C -2.570 172.357 174.900 0.045 0.000 1.298 21 G CA -0.591 44.532 45.100 0.039 0.000 0.868 21 G HN -0.222 nan 8.290 nan 0.000 0.540 22 P HA 0.035 nan 4.420 nan 0.000 0.218 22 P C 2.097 179.434 177.300 0.062 0.000 1.149 22 P CA 2.354 65.483 63.100 0.048 0.000 0.817 22 P CB 0.089 31.808 31.700 0.031 0.000 0.785 23 A N -0.696 122.155 122.820 0.051 0.000 1.902 23 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 23 A C 2.219 179.855 177.584 0.086 0.000 1.181 23 A CA 2.377 54.453 52.037 0.066 0.000 0.623 23 A CB -1.869 17.157 19.000 0.042 0.000 0.818 23 A HN 0.163 nan 8.150 nan 0.000 0.443 24 T N -0.016 114.574 114.554 0.060 0.000 2.821 24 T HA -0.135 4.214 4.350 -0.000 0.000 0.267 24 T C 2.016 176.741 174.700 0.041 0.000 1.046 24 T CA 1.521 63.648 62.100 0.045 0.000 1.139 24 T CB -0.247 68.646 68.868 0.041 0.000 0.871 24 T HN 0.611 nan 8.240 nan 0.000 0.454 25 Q N 0.083 119.919 119.800 0.061 0.000 2.077 25 Q HA -0.225 4.115 4.340 -0.000 0.000 0.206 25 Q C 2.212 178.241 176.000 0.049 0.000 0.989 25 Q CA 1.956 57.794 55.803 0.059 0.000 0.853 25 Q CB -0.275 28.512 28.738 0.081 0.000 0.907 25 Q HN 0.636 nan 8.270 nan 0.000 0.418 26 H N 0.830 119.895 119.070 -0.008 0.000 2.326 26 H HA -0.042 4.514 4.556 -0.000 0.000 0.301 26 H C 1.705 177.010 175.328 -0.039 0.000 1.081 26 H CA 1.692 57.728 56.048 -0.019 0.000 1.334 26 H CB 0.221 29.976 29.762 -0.012 0.000 1.385 26 H HN 0.028 nan 8.280 nan 0.000 0.504 27 K N -0.457 119.887 120.400 -0.093 0.000 2.097 27 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 27 K C 2.080 178.569 176.600 -0.184 0.000 1.049 27 K CA 1.211 57.408 56.287 -0.149 0.000 0.933 27 K CB -0.160 32.318 32.500 -0.036 0.000 0.717 27 K HN 0.198 nan 8.250 nan 0.000 0.442 28 L N 0.829 121.961 121.223 -0.152 0.000 2.056 28 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 28 L C 1.967 178.659 176.870 -0.297 0.000 1.078 28 L CA 1.437 56.155 54.840 -0.204 0.000 0.749 28 L CB -0.262 41.688 42.059 -0.181 0.000 0.901 28 L HN -0.116 nan 8.230 nan 0.000 0.433 29 V N -0.110 119.646 119.914 -0.263 0.000 2.358 29 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 29 V C 2.575 178.465 176.094 -0.339 0.000 1.047 29 V CA 1.877 63.992 62.300 -0.308 0.000 1.035 29 V CB -0.695 31.033 31.823 -0.158 0.000 0.658 29 V HN 0.606 nan 8.190 nan 0.000 0.452 30 E N 0.028 120.015 120.200 -0.355 0.000 2.118 30 E HA -0.273 4.077 4.350 -0.000 0.000 0.195 30 E C 2.178 178.637 176.600 -0.235 0.000 0.992 30 E CA 1.588 57.803 56.400 -0.309 0.000 0.804 30 E CB -0.112 29.366 29.700 -0.370 0.000 0.741 30 E HN 0.464 nan 8.360 nan 0.000 0.458 31 L N 0.851 121.934 121.223 -0.234 0.000 2.027 31 L HA -0.028 4.312 4.340 -0.000 0.000 0.206 31 L C 2.293 179.026 176.870 -0.229 0.000 1.074 31 L CA 2.213 56.941 54.840 -0.187 0.000 0.745 31 L CB -0.781 41.182 42.059 -0.160 0.000 0.898 31 L HN 0.154 nan 8.230 nan 0.000 0.433 32 A N -1.346 121.250 122.820 -0.372 0.000 1.972 32 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 32 A C 2.057 179.411 177.584 -0.383 0.000 1.169 32 A CA 1.977 53.711 52.037 -0.504 0.000 0.635 32 A CB -1.133 17.172 19.000 -1.159 0.000 0.810 32 A HN 0.613 nan 8.150 nan 0.000 0.446 33 T N -4.331 110.034 114.554 -0.315 0.000 3.134 33 T HA 0.366 4.716 4.350 -0.000 0.000 0.260 33 T C 1.141 175.765 174.700 -0.127 0.000 1.027 33 T CA 0.643 62.630 62.100 -0.189 0.000 0.913 33 T CB 0.406 69.178 68.868 -0.161 0.000 1.046 33 T HN 0.298 nan 8.240 nan 0.000 0.553 34 G N 0.071 108.797 108.800 -0.124 0.000 3.141 34 G HA2 0.479 4.439 3.960 -0.000 0.000 0.218 34 G HA3 0.479 4.439 3.960 -0.000 0.000 0.218 34 G C 1.149 176.020 174.900 -0.049 0.000 1.170 34 G CA -0.064 44.987 45.100 -0.082 0.000 0.769 34 G HN 1.037 nan 8.290 nan 0.000 0.546 35 G N -0.986 107.788 108.800 -0.044 0.000 2.253 35 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.209 35 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.209 35 G C 1.241 176.152 174.900 0.019 0.000 0.997 35 G CA 0.523 45.616 45.100 -0.012 0.000 0.640 35 G HN 0.655 nan 8.290 nan 0.000 0.496 36 V N 1.662 121.587 119.914 0.017 0.000 2.469 36 V HA -0.027 4.093 4.120 -0.000 0.000 0.251 36 V C 2.054 178.237 176.094 0.148 0.000 1.064 36 V CA 3.086 65.435 62.300 0.081 0.000 1.066 36 V CB -0.046 31.812 31.823 0.058 0.000 0.667 36 V HN 0.789 nan 8.190 nan 0.000 0.461 37 Q N -0.990 118.813 119.800 0.005 0.000 2.186 37 Q HA 0.154 4.494 4.340 -0.000 0.000 0.241 37 Q C 1.313 177.119 176.000 -0.324 0.000 0.849 37 Q CA 0.235 55.913 55.803 -0.208 0.000 1.053 37 Q CB 0.390 28.957 28.738 -0.285 0.000 1.146 37 Q HN 0.575 nan 8.270 nan 0.000 0.475 38 E N 2.119 122.266 120.200 -0.089 0.000 2.130 38 E HA -0.213 4.137 4.350 -0.000 0.000 0.196 38 E C 1.463 178.022 176.600 -0.069 0.000 0.998 38 E CA 2.345 58.709 56.400 -0.061 0.000 0.806 38 E CB -0.410 29.310 29.700 0.034 0.000 0.738 38 E HN 0.734 nan 8.360 nan 0.000 0.459 39 W N 0.277 121.568 121.300 -0.014 0.000 2.364 39 W HA -0.131 4.529 4.660 -0.000 0.000 0.281 39 W C 1.793 178.295 176.519 -0.028 0.000 1.219 39 W CA 0.532 57.872 57.345 -0.008 0.000 1.220 39 W CB -1.030 28.434 29.460 0.007 0.000 1.127 39 W HN 0.133 nan 8.180 nan 0.000 0.556 40 I N 1.872 121.879 120.570 -0.938 0.000 2.676 40 I HA -0.197 3.973 4.170 -0.000 0.000 0.259 40 I C 2.709 178.422 176.117 -0.674 0.000 1.194 40 I CA 0.808 61.491 61.300 -1.027 0.000 1.473 40 I CB -0.089 37.065 38.000 -1.410 0.000 1.096 40 I HN -0.131 nan 8.210 nan 0.000 0.443 41 R N 0.873 121.126 120.500 -0.411 0.000 2.127 41 R HA -0.204 4.136 4.340 -0.000 0.000 0.238 41 R C 1.538 177.862 176.300 0.040 0.000 1.134 41 R CA 1.788 57.805 56.100 -0.138 0.000 0.975 41 R CB -0.355 29.920 30.300 -0.042 0.000 0.865 41 R HN 0.609 nan 8.270 nan 0.000 0.447 42 E N 0.256 120.474 120.200 0.030 0.000 2.476 42 E HA 0.117 4.467 4.350 -0.000 0.000 0.196 42 E C -0.110 176.562 176.600 0.120 0.000 1.029 42 E CA -0.207 56.244 56.400 0.085 0.000 0.896 42 E CB 0.449 30.198 29.700 0.080 0.000 1.012 42 E HN -0.114 nan 8.360 nan 0.000 0.475 43 V N 3.342 123.337 119.914 0.135 0.000 2.655 43 V HA 0.084 4.204 4.120 -0.000 0.000 0.300 43 V C -2.012 174.221 176.094 0.231 0.000 1.044 43 V CA -1.287 61.145 62.300 0.221 0.000 1.095 43 V CB 0.777 32.773 31.823 0.288 0.000 0.952 43 V HN 0.203 nan 8.190 nan 0.000 0.485 44 P HA 0.260 nan 4.420 nan 0.000 0.267 44 P C 0.816 178.286 177.300 0.284 0.000 1.205 44 P CA 1.223 64.443 63.100 0.199 0.000 0.765 44 P CB 0.645 32.441 31.700 0.161 0.000 0.828 45 G N 2.520 111.451 108.800 0.218 0.000 2.217 45 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.246 45 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.246 45 G C 0.012 174.983 174.900 0.119 0.000 0.990 45 G CA -0.429 44.833 45.100 0.271 0.000 0.627 45 G HN 0.541 nan 8.290 nan 0.000 0.522 46 F N 2.197 121.964 119.950 -0.305 0.000 2.504 46 F HA 0.625 5.152 4.527 -0.000 0.000 0.369 46 F C 1.258 176.730 175.800 -0.545 0.000 1.082 46 F CA -0.256 57.170 58.000 -0.957 0.000 1.216 46 F CB 0.445 38.961 39.000 -0.807 0.000 1.108 46 F HN -0.013 nan 8.300 nan 0.000 0.554 47 L N 3.717 124.115 121.223 -1.375 0.000 2.445 47 L HA 0.269 4.609 4.340 -0.000 0.000 0.207 47 L C 0.322 176.490 176.870 -1.169 0.000 1.053 47 L CA 0.530 54.808 54.840 -0.938 0.000 0.841 47 L CB -0.175 41.582 42.059 -0.504 0.000 1.074 47 L HN 0.705 nan 8.230 nan 0.000 0.479 48 S N -1.057 113.767 115.700 -1.459 0.000 2.611 48 S HA 0.746 5.216 4.470 -0.000 0.000 0.270 48 S C -1.318 172.989 174.600 -0.488 0.000 1.131 48 S CA -0.393 57.288 58.200 -0.865 0.000 0.826 48 S CB 1.987 64.974 63.200 -0.355 0.000 1.095 48 S HN 0.108 nan 8.310 nan 0.000 0.461 49 A N 1.139 123.940 122.820 -0.030 0.000 2.414 49 A HA 0.766 5.086 4.320 -0.000 0.000 0.286 49 A C -0.547 177.034 177.584 -0.004 0.000 1.073 49 A CA -0.609 51.444 52.037 0.026 0.000 0.727 49 A CB 1.416 20.530 19.000 0.189 0.000 1.215 49 A HN 0.847 nan 8.150 nan 0.000 0.430 50 T N 2.783 117.288 114.554 -0.082 0.000 2.770 50 T HA 0.517 4.867 4.350 -0.000 0.000 0.283 50 T C -1.087 173.460 174.700 -0.256 0.000 0.988 50 T CA 0.164 62.200 62.100 -0.107 0.000 0.957 50 T CB 0.110 68.914 68.868 -0.107 0.000 0.930 50 T HN 0.401 nan 8.240 nan 0.000 0.443 51 Y N 2.671 122.895 120.300 -0.127 0.000 2.320 51 Y HA 0.466 5.016 4.550 -0.000 0.000 0.334 51 Y C 0.613 176.419 175.900 -0.157 0.000 1.055 51 Y CA -0.612 57.463 58.100 -0.041 0.000 1.143 51 Y CB 0.837 39.269 38.460 -0.047 0.000 1.193 51 Y HN 0.670 nan 8.280 nan 0.000 0.477 52 H N 0.562 119.714 119.070 0.136 0.000 2.622 52 H HA 0.732 5.288 4.556 -0.000 0.000 0.363 52 H C -0.843 174.541 175.328 0.094 0.000 1.151 52 H CA -1.137 54.964 56.048 0.088 0.000 1.184 52 H CB 1.521 31.311 29.762 0.045 0.000 1.643 52 H HN 0.719 nan 8.280 nan 0.000 0.531 53 A N 1.715 124.653 122.820 0.196 0.000 2.260 53 A HA 0.467 4.787 4.320 -0.000 0.000 0.308 53 A C 0.219 177.872 177.584 0.114 0.000 1.254 53 A CA -0.652 51.467 52.037 0.137 0.000 0.874 53 A CB -0.028 19.035 19.000 0.104 0.000 1.153 53 A HN 0.809 nan 8.150 nan 0.000 0.527 54 S N 2.104 117.860 115.700 0.093 0.000 2.560 54 S HA 0.128 4.598 4.470 -0.000 0.000 0.284 54 S C 1.294 175.922 174.600 0.048 0.000 1.327 54 S CA 0.358 58.593 58.200 0.058 0.000 1.055 54 S CB 0.477 63.705 63.200 0.047 0.000 0.868 54 S HN 1.309 nan 8.310 nan 0.000 0.506 55 T N -1.241 113.332 114.554 0.033 0.000 2.962 55 T HA -0.133 4.217 4.350 -0.000 0.000 0.270 55 T C 0.950 175.664 174.700 0.023 0.000 1.088 55 T CA 1.127 63.243 62.100 0.027 0.000 1.127 55 T CB -0.705 68.174 68.868 0.017 0.000 0.883 55 T HN 0.825 nan 8.240 nan 0.000 0.493 56 D N 0.810 121.224 120.400 0.023 0.000 2.340 56 D HA 0.237 4.877 4.640 -0.000 0.000 0.220 56 D C 1.678 177.994 176.300 0.027 0.000 1.039 56 D CA 0.505 54.517 54.000 0.020 0.000 0.866 56 D CB -0.776 40.033 40.800 0.016 0.000 0.913 56 D HN 0.569 nan 8.370 nan 0.000 0.523 57 G N 0.026 108.847 108.800 0.035 0.000 2.179 57 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.260 57 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.260 57 G C 1.148 176.076 174.900 0.047 0.000 0.977 57 G CA 0.961 46.085 45.100 0.041 0.000 0.641 57 G HN 0.657 nan 8.290 nan 0.000 0.533 58 T N -2.893 111.690 114.554 0.047 0.000 3.044 58 T HA 0.713 5.063 4.350 -0.000 0.000 0.250 58 T C 0.829 175.571 174.700 0.069 0.000 1.081 58 T CA 1.379 63.509 62.100 0.051 0.000 1.040 58 T CB 0.616 69.507 68.868 0.038 0.000 0.962 58 T HN 1.880 nan 8.240 nan 0.000 0.506 59 A N 0.256 123.125 122.820 0.082 0.000 2.606 59 A HA 0.709 5.029 4.320 -0.000 0.000 0.293 59 A C -1.333 176.336 177.584 0.142 0.000 1.082 59 A CA -0.731 51.375 52.037 0.116 0.000 0.685 59 A CB 1.766 20.823 19.000 0.096 0.000 1.284 59 A HN 0.202 nan 8.150 nan 0.000 0.408 60 V N 1.036 121.076 119.914 0.210 0.000 2.459 60 V HA 0.594 4.714 4.120 -0.000 0.000 0.295 60 V C -0.528 175.766 176.094 0.333 0.000 1.029 60 V CA -0.471 61.971 62.300 0.236 0.000 0.874 60 V CB 1.590 33.510 31.823 0.162 0.000 0.985 60 V HN 0.703 nan 8.190 nan 0.000 0.438 61 V N 3.941 124.022 119.914 0.278 0.000 2.487 61 V HA 0.466 4.586 4.120 -0.000 0.000 0.298 61 V C -0.304 175.937 176.094 0.244 0.000 1.028 61 V CA -0.768 61.667 62.300 0.225 0.000 0.860 61 V CB 1.979 33.840 31.823 0.062 0.000 0.991 61 V HN 0.885 nan 8.190 nan 0.000 0.427 62 N N 3.185 121.964 118.700 0.131 0.000 2.425 62 N HA 0.253 4.993 4.740 -0.000 0.000 0.268 62 N C -1.296 174.228 175.510 0.023 0.000 0.991 62 N CA -0.407 52.563 53.050 -0.133 0.000 0.931 62 N CB 0.994 39.288 38.487 -0.323 0.000 1.130 62 N HN 0.647 nan 8.380 nan 0.000 0.493 63 Y N 3.189 123.474 120.300 -0.025 0.000 2.404 63 Y HA 0.601 5.151 4.550 -0.000 0.000 0.344 63 Y C -0.700 175.163 175.900 -0.062 0.000 0.970 63 Y CA -0.816 57.267 58.100 -0.027 0.000 1.180 63 Y CB 0.491 38.983 38.460 0.054 0.000 1.138 63 Y HN 0.608 nan 8.280 nan 0.000 0.510 64 A N 6.548 129.147 122.820 -0.368 0.000 2.318 64 A HA 0.553 4.873 4.320 -0.000 0.000 0.317 64 A C -1.034 176.341 177.584 -0.348 0.000 1.159 64 A CA -0.812 51.082 52.037 -0.239 0.000 0.799 64 A CB 0.830 19.855 19.000 0.042 0.000 1.194 64 A HN 0.823 nan 8.150 nan 0.000 0.479 65 Q N 0.886 120.449 119.800 -0.394 0.000 2.271 65 Q HA 0.503 4.843 4.340 -0.000 0.000 0.258 65 Q C -1.628 174.123 176.000 -0.415 0.000 0.936 65 Q CA 0.008 55.614 55.803 -0.328 0.000 0.909 65 Q CB 1.933 30.489 28.738 -0.303 0.000 1.253 65 Q HN 0.756 nan 8.270 nan 0.000 0.440 66 W N 0.421 121.683 121.300 -0.065 0.000 2.950 66 W HA 0.291 4.951 4.660 -0.000 0.000 0.340 66 W C 0.884 177.444 176.519 0.068 0.000 1.139 66 W CA -0.463 56.918 57.345 0.061 0.000 1.188 66 W CB 1.369 30.983 29.460 0.257 0.000 1.426 66 W HN 0.664 nan 8.180 nan 0.000 0.531 67 E N 0.644 121.023 120.200 0.300 0.000 2.106 67 E HA -0.079 4.271 4.350 -0.000 0.000 0.192 67 E C 0.449 177.177 176.600 0.214 0.000 0.984 67 E CA 1.312 57.826 56.400 0.190 0.000 0.806 67 E CB 0.251 30.039 29.700 0.147 0.000 0.750 67 E HN 0.330 nan 8.360 nan 0.000 0.458 68 S N -1.679 114.181 115.700 0.267 0.000 2.587 68 S HA 0.147 4.616 4.470 -0.000 0.000 0.269 68 S C 0.313 174.902 174.600 -0.018 0.000 1.154 68 S CA -0.911 57.373 58.200 0.139 0.000 0.824 68 S CB 1.708 64.948 63.200 0.068 0.000 1.118 68 S HN 0.092 nan 8.310 nan 0.000 0.462 69 E N 0.408 120.407 120.200 -0.336 0.000 2.110 69 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 69 E C 1.784 178.139 176.600 -0.408 0.000 0.988 69 E CA 1.355 57.209 56.400 -0.910 0.000 0.804 69 E CB -0.156 28.985 29.700 -0.932 0.000 0.745 69 E HN 0.692 nan 8.360 nan 0.000 0.458 70 Q N -0.063 119.616 119.800 -0.202 0.000 2.084 70 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 70 Q C 2.066 178.021 176.000 -0.076 0.000 0.978 70 Q CA 1.482 57.212 55.803 -0.122 0.000 0.844 70 Q CB -0.163 28.538 28.738 -0.061 0.000 0.898 70 Q HN 0.347 nan 8.270 nan 0.000 0.426 71 A N 0.040 122.869 122.820 0.014 0.000 1.902 71 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 71 A C 1.887 179.479 177.584 0.013 0.000 1.181 71 A CA 1.447 53.558 52.037 0.125 0.000 0.623 71 A CB -1.088 18.095 19.000 0.304 0.000 0.818 71 A HN 0.701 nan 8.150 nan 0.000 0.443 72 Y N 0.503 120.598 120.300 -0.342 0.000 2.128 72 Y HA -0.250 4.300 4.550 0.000 0.000 0.284 72 Y C 2.510 178.137 175.900 -0.454 0.000 1.154 72 Y CA 2.237 59.789 58.100 -0.913 0.000 1.149 72 Y CB -0.250 37.615 38.460 -0.991 0.000 0.976 72 Y HN 0.236 nan 8.280 nan 0.000 0.505 73 R N -0.547 119.669 120.500 -0.474 0.000 2.075 73 R HA -0.122 4.218 4.340 -0.000 0.000 0.232 73 R C 2.191 178.313 176.300 -0.296 0.000 1.126 73 R CA 1.690 57.537 56.100 -0.422 0.000 0.963 73 R CB -0.575 29.586 30.300 -0.232 0.000 0.858 73 R HN 0.288 nan 8.270 nan 0.000 0.435 74 V N 1.146 120.952 119.914 -0.179 0.000 2.323 74 V HA -0.171 3.949 4.120 -0.000 0.000 0.244 74 V C 1.074 177.140 176.094 -0.047 0.000 1.041 74 V CA 1.873 64.119 62.300 -0.091 0.000 1.025 74 V CB -0.398 31.406 31.823 -0.031 0.000 0.656 74 V HN 0.383 nan 8.190 nan 0.000 0.451 75 N N -1.822 116.885 118.700 0.011 0.000 2.299 75 N HA 0.142 4.882 4.740 -0.000 0.000 0.187 75 N C 1.029 176.702 175.510 0.272 0.000 1.099 75 N CA 0.309 53.460 53.050 0.169 0.000 0.867 75 N CB 0.408 39.087 38.487 0.319 0.000 0.974 75 N HN 0.489 nan 8.380 nan 0.000 0.477 76 F N -0.313 119.553 119.950 -0.140 0.000 2.362 76 F HA 0.394 4.920 4.527 -0.000 0.000 0.264 76 F C 2.155 177.837 175.800 -0.197 0.000 0.905 76 F CA 0.243 58.179 58.000 -0.107 0.000 1.142 76 F CB -0.543 38.271 39.000 -0.310 0.000 1.250 76 F HN -0.104 nan 8.300 nan 0.000 0.771 77 G N 0.265 108.767 108.800 -0.497 0.000 2.442 77 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.219 77 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.219 77 G C 1.520 176.239 174.900 -0.300 0.000 1.141 77 G CA 0.854 45.693 45.100 -0.434 0.000 0.763 77 G HN 0.569 nan 8.290 nan 0.000 0.554 78 A N -0.511 122.163 122.820 -0.243 0.000 2.218 78 A HA 0.212 4.532 4.320 -0.000 0.000 0.209 78 A C 0.920 178.406 177.584 -0.163 0.000 1.168 78 A CA 0.306 52.242 52.037 -0.170 0.000 0.804 78 A CB 0.022 18.943 19.000 -0.130 0.000 0.834 78 A HN 0.285 nan 8.150 nan 0.000 0.482 79 D N 0.360 120.644 120.400 -0.192 0.000 2.295 79 D HA 0.197 4.837 4.640 -0.000 0.000 0.248 79 D C -1.579 174.559 176.300 -0.271 0.000 1.154 79 D CA -2.013 51.861 54.000 -0.209 0.000 0.857 79 D CB 1.496 42.192 40.800 -0.173 0.000 1.117 79 D HN 0.041 nan 8.370 nan 0.000 0.468 80 P HA -0.124 nan 4.420 nan 0.000 0.221 80 P C 1.027 178.159 177.300 -0.280 0.000 1.145 80 P CA 0.696 63.664 63.100 -0.220 0.000 0.795 80 P CB 0.343 31.940 31.700 -0.172 0.000 0.775 81 R N 0.516 120.745 120.500 -0.453 0.000 2.193 81 R HA -0.075 4.265 4.340 -0.000 0.000 0.229 81 R C 2.582 178.707 176.300 -0.292 0.000 1.110 81 R CA 1.730 57.461 56.100 -0.615 0.000 0.988 81 R CB -0.733 28.650 30.300 -1.527 0.000 0.871 81 R HN 0.373 nan 8.270 nan 0.000 0.458 82 S N 0.393 115.930 115.700 -0.272 0.000 2.402 82 S HA -0.042 4.428 4.470 -0.000 0.000 0.229 82 S C 2.160 176.708 174.600 -0.087 0.000 1.021 82 S CA 0.814 58.859 58.200 -0.259 0.000 0.974 82 S CB 0.028 62.665 63.200 -0.939 0.000 0.800 82 S HN 0.346 nan 8.310 nan 0.000 0.484 83 A N 1.750 124.505 122.820 -0.109 0.000 1.968 83 A HA 0.058 4.378 4.320 -0.000 0.000 0.217 83 A C 2.146 179.730 177.584 0.001 0.000 1.169 83 A CA 1.068 53.082 52.037 -0.038 0.000 0.638 83 A CB -0.494 18.470 19.000 -0.060 0.000 0.812 83 A HN 0.614 nan 8.150 nan 0.000 0.446 84 E N -0.658 119.527 120.200 -0.026 0.000 2.106 84 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 84 E C 1.909 178.561 176.600 0.087 0.000 0.984 84 E CA 1.127 57.531 56.400 0.006 0.000 0.806 84 E CB -0.205 29.466 29.700 -0.049 0.000 0.750 84 E HN 0.510 nan 8.360 nan 0.000 0.458 85 L N 1.446 122.770 121.223 0.169 0.000 2.056 85 L HA -0.138 4.201 4.340 -0.000 0.000 0.207 85 L C 2.343 179.348 176.870 0.225 0.000 1.078 85 L CA 1.670 56.666 54.840 0.261 0.000 0.749 85 L CB -0.326 41.996 42.059 0.439 0.000 0.901 85 L HN -0.077 nan 8.230 nan 0.000 0.433 86 R N -0.619 120.006 120.500 0.208 0.000 2.091 86 R HA -0.222 4.118 4.340 -0.000 0.000 0.238 86 R C 2.219 178.610 176.300 0.151 0.000 1.136 86 R CA 1.643 57.865 56.100 0.203 0.000 0.959 86 R CB -0.233 30.162 30.300 0.159 0.000 0.856 86 R HN 0.388 nan 8.270 nan 0.000 0.437 87 E N 0.577 120.840 120.200 0.105 0.000 2.051 87 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 87 E C 1.687 178.336 176.600 0.082 0.000 0.991 87 E CA 1.772 58.220 56.400 0.079 0.000 0.799 87 E CB -0.345 29.385 29.700 0.049 0.000 0.748 87 E HN 0.416 nan 8.360 nan 0.000 0.449 88 A N 0.565 123.437 122.820 0.087 0.000 1.883 88 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 88 A C 2.403 180.028 177.584 0.069 0.000 1.186 88 A CA 1.632 53.711 52.037 0.070 0.000 0.624 88 A CB -0.817 18.227 19.000 0.074 0.000 0.822 88 A HN 0.340 nan 8.150 nan 0.000 0.444 89 L N 0.469 121.755 121.223 0.105 0.000 2.201 89 L HA -0.124 4.215 4.340 -0.000 0.000 0.212 89 L C 2.783 179.733 176.870 0.133 0.000 1.105 89 L CA 1.383 56.282 54.840 0.099 0.000 0.775 89 L CB -0.452 41.712 42.059 0.174 0.000 0.913 89 L HN 0.624 nan 8.230 nan 0.000 0.440 90 S N -1.000 114.785 115.700 0.143 0.000 2.489 90 S HA -0.101 4.369 4.470 -0.000 0.000 0.228 90 S C 2.054 176.705 174.600 0.084 0.000 0.995 90 S CA 0.705 58.982 58.200 0.128 0.000 0.934 90 S CB -0.233 63.033 63.200 0.110 0.000 0.771 90 S HN 0.498 nan 8.310 nan 0.000 0.522 91 S N 0.733 116.472 115.700 0.064 0.000 2.522 91 S HA 0.171 4.641 4.470 -0.000 0.000 0.227 91 S C 0.515 175.136 174.600 0.034 0.000 0.986 91 S CA -0.332 57.894 58.200 0.043 0.000 0.929 91 S CB -0.747 62.473 63.200 0.034 0.000 0.769 91 S HN 0.480 nan 8.310 nan 0.000 0.529 92 L N 3.483 124.726 121.223 0.034 0.000 2.360 92 L HA 0.444 4.784 4.340 -0.000 0.000 0.276 92 L C -2.636 174.252 176.870 0.029 0.000 1.121 92 L CA -1.984 52.868 54.840 0.020 0.000 0.845 92 L CB -0.002 42.060 42.059 0.004 0.000 1.143 92 L HN -0.043 nan 8.230 nan 0.000 0.452 93 P HA 0.247 nan 4.420 nan 0.000 0.265 93 P C 0.549 177.866 177.300 0.030 0.000 1.193 93 P CA 0.869 63.985 63.100 0.026 0.000 0.765 93 P CB 0.705 32.417 31.700 0.021 0.000 0.823 94 G N 1.677 110.498 108.800 0.036 0.000 2.213 94 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.226 94 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.226 94 G C -0.191 174.742 174.900 0.055 0.000 0.992 94 G CA -0.261 44.864 45.100 0.040 0.000 0.632 94 G HN 0.601 nan 8.290 nan 0.000 0.511 95 L N 2.163 123.425 121.223 0.065 0.000 2.369 95 L HA 0.646 4.986 4.340 -0.000 0.000 0.279 95 L C 1.472 178.391 176.870 0.081 0.000 1.108 95 L CA -0.073 54.824 54.840 0.095 0.000 0.852 95 L CB 0.531 42.663 42.059 0.122 0.000 1.169 95 L HN 0.136 nan 8.230 nan 0.000 0.452 96 M N 4.032 123.679 119.600 0.078 0.000 2.428 96 M HA 0.439 4.919 4.480 -0.000 0.000 0.239 96 M C 0.673 177.004 176.300 0.052 0.000 1.121 96 M CA 0.159 55.494 55.300 0.058 0.000 1.019 96 M CB -0.693 31.938 32.600 0.051 0.000 1.485 96 M HN 0.672 nan 8.290 nan 0.000 0.484 97 G N 0.394 109.231 108.800 0.061 0.000 2.506 97 G HA2 0.542 4.502 3.960 -0.000 0.000 0.292 97 G HA3 0.542 4.502 3.960 -0.000 0.000 0.292 97 G C -3.174 171.754 174.900 0.046 0.000 1.425 97 G CA -0.775 44.352 45.100 0.043 0.000 0.788 97 G HN -0.123 nan 8.290 nan 0.000 0.490 98 P HA 0.326 nan 4.420 nan 0.000 0.271 98 P C -2.499 174.767 177.300 -0.057 0.000 1.218 98 P CA -1.064 62.041 63.100 0.008 0.000 0.780 98 P CB 0.166 31.869 31.700 0.006 0.000 0.901 99 P HA 0.164 nan 4.420 nan 0.000 0.269 99 P C -0.549 176.601 177.300 -0.250 0.000 1.215 99 P CA 0.173 63.044 63.100 -0.382 0.000 0.780 99 P CB 0.577 31.786 31.700 -0.818 0.000 0.898 100 K N 1.100 121.345 120.400 -0.258 0.000 2.274 100 K HA 0.704 5.023 4.320 -0.000 0.000 0.262 100 K C -0.530 175.924 176.600 -0.244 0.000 0.961 100 K CA -0.742 55.432 56.287 -0.188 0.000 0.833 100 K CB 2.131 34.551 32.500 -0.133 0.000 1.102 100 K HN 0.465 nan 8.250 nan 0.000 0.436 101 A N 2.351 125.007 122.820 -0.274 0.000 2.340 101 A HA 0.703 5.023 4.320 -0.000 0.000 0.331 101 A C -0.817 176.446 177.584 -0.534 0.000 1.140 101 A CA -0.693 51.071 52.037 -0.456 0.000 0.801 101 A CB 1.158 19.800 19.000 -0.596 0.000 1.234 101 A HN 0.420 nan 8.150 nan 0.000 0.469 102 V N 1.840 121.391 119.914 -0.605 0.000 2.531 102 V HA 0.492 4.612 4.120 -0.000 0.000 0.301 102 V C -1.318 174.388 176.094 -0.647 0.000 1.034 102 V CA -0.325 61.681 62.300 -0.490 0.000 0.865 102 V CB 1.285 32.957 31.823 -0.252 0.000 0.995 102 V HN 0.713 nan 8.190 nan 0.000 0.424 103 F N 5.615 125.458 119.950 -0.179 0.000 2.421 103 F HA 0.862 5.389 4.527 -0.000 0.000 0.337 103 F C 0.323 175.949 175.800 -0.289 0.000 1.105 103 F CA -0.628 57.173 58.000 -0.332 0.000 1.049 103 F CB 1.688 40.588 39.000 -0.167 0.000 1.139 103 F HN 0.525 nan 8.300 nan 0.000 0.479 104 M N 0.591 120.033 119.600 -0.263 0.000 2.773 104 M HA 0.753 5.233 4.480 -0.000 0.000 0.270 104 M C -1.511 174.690 176.300 -0.165 0.000 1.238 104 M CA -0.830 54.383 55.300 -0.145 0.000 0.832 104 M CB 2.604 35.137 32.600 -0.112 0.000 1.672 104 M HN 0.464 nan 8.290 nan 0.000 0.480 105 T N -1.252 113.279 114.554 -0.038 0.000 2.886 105 T HA 0.746 5.096 4.350 -0.000 0.000 0.292 105 T C -3.039 171.669 174.700 0.013 0.000 1.012 105 T CA -1.566 60.538 62.100 0.008 0.000 0.982 105 T CB 1.315 70.227 68.868 0.075 0.000 1.018 105 T HN 0.540 nan 8.240 nan 0.000 0.451 106 P HA 0.345 nan 4.420 nan 0.000 0.268 106 P C 0.343 177.660 177.300 0.029 0.000 1.204 106 P CA -0.542 62.577 63.100 0.032 0.000 0.768 106 P CB 0.593 32.318 31.700 0.043 0.000 0.842 107 R N 1.186 121.700 120.500 0.023 0.000 2.513 107 R HA 0.373 4.713 4.340 -0.000 0.000 0.245 107 R C 0.656 176.965 176.300 0.015 0.000 0.908 107 R CA 0.137 56.248 56.100 0.019 0.000 1.023 107 R CB 1.075 31.384 30.300 0.016 0.000 1.338 107 R HN 0.663 nan 8.270 nan 0.000 0.575 108 G N 0.145 108.952 108.800 0.012 0.000 2.616 108 G HA2 0.613 4.573 3.960 -0.000 0.000 0.294 108 G HA3 0.613 4.573 3.960 -0.000 0.000 0.294 108 G C -1.874 173.029 174.900 0.004 0.000 1.489 108 G CA 0.026 45.130 45.100 0.007 0.000 0.836 108 G HN 0.189 nan 8.290 nan 0.000 0.527 109 A N 0.201 123.022 122.820 0.001 0.000 2.587 109 A HA 0.882 5.202 4.320 -0.000 0.000 0.293 109 A C -1.305 176.275 177.584 -0.007 0.000 1.087 109 A CA -0.657 51.377 52.037 -0.004 0.000 0.692 109 A CB 1.379 20.378 19.000 -0.002 0.000 1.291 109 A HN 0.930 nan 8.150 nan 0.000 0.407 110 I N 1.981 122.543 120.570 -0.012 0.000 2.447 110 I HA 0.391 4.561 4.170 -0.000 0.000 0.287 110 I C -0.961 175.147 176.117 -0.015 0.000 1.023 110 I CA -0.491 60.801 61.300 -0.013 0.000 1.083 110 I CB 1.477 39.469 38.000 -0.014 0.000 1.245 110 I HN 0.375 nan 8.210 nan 0.000 0.434 111 L N 6.168 127.383 121.223 -0.013 0.000 2.319 111 L HA 0.660 5.000 4.340 -0.000 0.000 0.267 111 L C -1.972 174.890 176.870 -0.013 0.000 1.011 111 L CA -1.622 53.210 54.840 -0.014 0.000 0.818 111 L CB 1.093 43.145 42.059 -0.012 0.000 1.316 111 L HN 0.348 nan 8.230 nan 0.000 0.432 112 P HA 0.206 nan 4.420 nan 0.000 0.270 112 P C -0.446 176.849 177.300 -0.009 0.000 1.223 112 P CA -0.241 62.852 63.100 -0.012 0.000 0.785 112 P CB 0.510 32.203 31.700 -0.012 0.000 0.923 113 S N 0.000 115.695 115.700 -0.008 0.000 2.498 113 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 113 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 113 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 113 S HN 0.000 nan 8.310 nan 0.000 0.517