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 1oax_1_M DATA FIRST_RESID 2 DATA SEQUENCE AVVTQESALT TSPGETVTLT cRSSTGAVTT SNYANWVQEK PRHLFTGLIG DATA SEQUENCE GTNNRAPGVP ARFSGSLIGN KAALTITGAQ TEDEAIYFcA LWYSNHLVFG DATA SEQUENCE GGTKLTVL 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 0.000 177.455 177.584 -0.216 0.000 1.274 2 A CA 0.000 51.800 52.037 -0.396 0.000 0.836 2 A CB 0.000 18.333 19.000 -1.111 0.000 0.831 3 V N 3.454 123.309 119.914 -0.098 0.000 2.385 3 V HA 0.314 4.434 4.120 -0.001 0.000 0.277 3 V C 0.075 176.202 176.094 0.054 0.000 1.012 3 V CA -0.582 61.718 62.300 0.000 0.000 0.832 3 V CB 1.417 33.244 31.823 0.006 0.000 1.028 3 V HN 0.883 nan 8.190 nan 0.000 0.436 4 V N 3.869 123.842 119.914 0.098 0.000 2.540 4 V HA 0.176 4.296 4.120 -0.001 0.000 0.297 4 V C 0.743 176.892 176.094 0.090 0.000 1.024 4 V CA 0.434 62.798 62.300 0.107 0.000 1.105 4 V CB 0.455 32.346 31.823 0.113 0.000 0.938 4 V HN 0.848 nan 8.190 nan 0.000 0.482 5 T N 6.168 120.767 114.554 0.076 0.000 2.797 5 T HA 0.547 4.896 4.350 -0.001 0.000 0.279 5 T C -0.371 174.377 174.700 0.080 0.000 0.991 5 T CA -0.555 61.590 62.100 0.076 0.000 0.979 5 T CB 1.490 70.396 68.868 0.064 0.000 0.943 5 T HN 0.756 nan 8.240 nan 0.000 0.444 6 Q N 1.539 121.392 119.800 0.089 0.000 2.387 6 Q HA 0.334 4.674 4.340 -0.001 0.000 0.273 6 Q C -0.472 175.579 176.000 0.085 0.000 1.089 6 Q CA -1.177 54.687 55.803 0.101 0.000 0.824 6 Q CB 2.024 30.831 28.738 0.114 0.000 1.367 6 Q HN 0.667 nan 8.270 nan 0.000 0.443 7 E N 0.943 121.194 120.200 0.085 0.000 2.290 7 E HA 0.005 4.354 4.350 -0.001 0.000 0.277 7 E C 0.435 177.069 176.600 0.057 0.000 1.035 7 E CA 0.170 56.608 56.400 0.063 0.000 0.873 7 E CB 1.445 31.178 29.700 0.055 0.000 1.029 7 E HN 0.731 nan 8.360 nan 0.000 0.419 8 S N 2.527 118.255 115.700 0.047 0.000 2.423 8 S HA -0.121 4.349 4.470 -0.001 0.000 0.238 8 S C 0.630 175.249 174.600 0.032 0.000 1.028 8 S CA 0.909 59.133 58.200 0.039 0.000 1.000 8 S CB -0.148 63.074 63.200 0.036 0.000 0.797 8 S HN 0.784 nan 8.310 nan 0.000 0.487 9 A N -0.388 122.452 122.820 0.033 0.000 2.604 9 A HA 0.735 5.054 4.320 -0.001 0.000 0.295 9 A C -1.442 176.158 177.584 0.027 0.000 1.067 9 A CA -0.795 51.259 52.037 0.029 0.000 0.683 9 A CB 1.123 20.137 19.000 0.022 0.000 1.281 9 A HN 0.395 nan 8.150 nan 0.000 0.407 10 L N 1.380 122.618 121.223 0.025 0.000 2.516 10 L HA 0.547 4.887 4.340 -0.001 0.000 0.267 10 L C -0.622 176.253 176.870 0.008 0.000 0.957 10 L CA -0.337 54.510 54.840 0.012 0.000 0.860 10 L CB 2.587 44.649 42.059 0.005 0.000 1.265 10 L HN 0.824 nan 8.230 nan 0.000 0.403 11 T N 0.844 115.398 114.554 -0.000 0.000 2.932 11 T HA 0.731 5.081 4.350 -0.001 0.000 0.289 11 T C -0.389 174.302 174.700 -0.015 0.000 1.039 11 T CA -0.214 61.884 62.100 -0.003 0.000 1.024 11 T CB 2.557 71.425 68.868 -0.000 0.000 1.090 11 T HN 0.626 nan 8.240 nan 0.000 0.496 12 T N 0.180 114.724 114.554 -0.017 0.000 2.630 12 T HA 0.646 4.996 4.350 -0.001 0.000 0.300 12 T C -1.388 173.298 174.700 -0.023 0.000 1.261 12 T CA -0.387 61.696 62.100 -0.028 0.000 1.060 12 T CB 1.322 70.162 68.868 -0.047 0.000 1.670 12 T HN 0.547 nan 8.240 nan 0.000 0.473 13 S N 1.131 116.813 115.700 -0.030 0.000 2.651 13 S HA 0.706 5.175 4.470 -0.001 0.000 0.279 13 S C -2.900 171.680 174.600 -0.034 0.000 1.148 13 S CA -0.999 57.185 58.200 -0.026 0.000 0.837 13 S CB 1.824 65.010 63.200 -0.022 0.000 1.138 13 S HN 0.506 nan 8.310 nan 0.000 0.478 14 P HA 0.229 nan 4.420 nan 0.000 0.264 14 P C 0.929 178.204 177.300 -0.040 0.000 1.193 14 P CA 1.210 64.290 63.100 -0.034 0.000 0.763 14 P CB 0.136 31.822 31.700 -0.024 0.000 0.810 15 G N 1.883 110.652 108.800 -0.052 0.000 2.363 15 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.238 15 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.238 15 G C 0.338 175.201 174.900 -0.062 0.000 1.062 15 G CA -0.164 44.904 45.100 -0.054 0.000 0.629 15 G HN 0.556 nan 8.290 nan 0.000 0.514 16 E N 0.743 120.907 120.200 -0.059 0.000 2.435 16 E HA 0.399 4.749 4.350 -0.001 0.000 0.256 16 E C -0.172 176.379 176.600 -0.082 0.000 1.245 16 E CA 0.819 57.182 56.400 -0.061 0.000 0.989 16 E CB 0.213 29.881 29.700 -0.053 0.000 0.983 16 E HN 0.254 nan 8.360 nan 0.000 0.480 17 T N 0.693 115.199 114.554 -0.080 0.000 2.807 17 T HA 0.399 4.749 4.350 -0.001 0.000 0.279 17 T C -0.802 173.841 174.700 -0.096 0.000 0.993 17 T CA -0.561 61.480 62.100 -0.098 0.000 0.970 17 T CB 1.472 70.289 68.868 -0.086 0.000 0.950 17 T HN 0.150 nan 8.240 nan 0.000 0.441 18 V N 3.230 123.070 119.914 -0.123 0.000 2.656 18 V HA 0.647 4.767 4.120 -0.001 0.000 0.307 18 V C -0.230 175.778 176.094 -0.143 0.000 1.051 18 V CA -0.276 61.953 62.300 -0.118 0.000 0.893 18 V CB 2.386 34.139 31.823 -0.117 0.000 0.999 18 V HN 1.034 nan 8.190 nan 0.000 0.426 19 T N 6.338 120.823 114.554 -0.113 0.000 2.937 19 T HA 0.816 5.165 4.350 -0.001 0.000 0.283 19 T C -1.014 173.605 174.700 -0.134 0.000 1.012 19 T CA -0.368 61.653 62.100 -0.131 0.000 0.997 19 T CB 1.583 70.401 68.868 -0.084 0.000 1.136 19 T HN 0.392 nan 8.240 nan 0.000 0.551 20 L N 0.253 121.381 121.223 -0.159 0.000 2.341 20 L HA 0.743 5.083 4.340 -0.001 0.000 0.254 20 L C -0.156 176.794 176.870 0.133 0.000 1.040 20 L CA -0.543 54.265 54.840 -0.053 0.000 0.837 20 L CB 2.475 44.448 42.059 -0.143 0.000 1.425 20 L HN 0.668 nan 8.230 nan 0.000 0.414 21 T N -1.045 113.696 114.554 0.312 0.000 2.883 21 T HA 0.396 4.746 4.350 -0.001 0.000 0.301 21 T C -1.733 173.165 174.700 0.330 0.000 1.158 21 T CA -0.396 61.899 62.100 0.324 0.000 1.007 21 T CB 1.872 70.834 68.868 0.157 0.000 1.186 21 T HN 0.537 nan 8.240 nan 0.000 0.499 22 c N 3.045 121.786 118.600 0.235 0.000 2.321 22 c HA 0.526 5.096 4.570 -0.001 0.000 0.323 22 c C 0.291 174.423 174.090 0.069 0.000 1.191 22 c CA -0.745 55.629 56.329 0.075 0.000 1.455 22 c CB -0.864 41.607 42.510 -0.066 0.000 2.083 22 c HN 0.792 nan 8.230 nan 0.000 0.442 23 R N 3.166 123.706 120.500 0.066 0.000 2.490 23 R HA 0.603 4.942 4.340 -0.001 0.000 0.278 23 R C -0.212 176.128 176.300 0.066 0.000 1.069 23 R CA -0.061 56.077 56.100 0.062 0.000 1.080 23 R CB 0.947 31.284 30.300 0.061 0.000 1.030 23 R HN 0.659 nan 8.270 nan 0.000 0.491 24 S N -0.139 115.606 115.700 0.074 0.000 2.549 24 S HA 0.115 4.585 4.470 -0.001 0.000 0.280 24 S C 0.553 175.205 174.600 0.087 0.000 1.109 24 S CA -0.789 57.481 58.200 0.117 0.000 0.905 24 S CB 1.972 65.249 63.200 0.129 0.000 1.081 24 S HN 0.703 nan 8.310 nan 0.000 0.477 25 S N 1.192 116.936 115.700 0.073 0.000 2.425 25 S HA -0.012 4.458 4.470 -0.001 0.000 0.225 25 S C 0.920 175.526 174.600 0.009 0.000 1.024 25 S CA 0.931 59.139 58.200 0.012 0.000 0.951 25 S CB -0.063 63.110 63.200 -0.046 0.000 0.796 25 S HN 0.655 nan 8.310 nan 0.000 0.498 26 T N 1.322 115.897 114.554 0.035 0.000 3.228 26 T HA 0.614 4.963 4.350 -0.001 0.000 0.278 26 T C 0.126 174.856 174.700 0.049 0.000 1.014 26 T CA 0.281 62.396 62.100 0.026 0.000 0.904 26 T CB 0.332 69.199 68.868 -0.002 0.000 1.110 26 T HN 0.754 nan 8.240 nan 0.000 0.541 27 G N 0.990 109.823 108.800 0.055 0.000 2.364 27 G HA2 0.419 4.379 3.960 -0.001 0.000 0.315 27 G HA3 0.419 4.379 3.960 -0.001 0.000 0.315 27 G C -0.583 174.342 174.900 0.042 0.000 1.302 27 G CA -0.588 44.537 45.100 0.042 0.000 0.972 27 G HN 0.391 nan 8.290 nan 0.000 0.558 28 A N -1.226 121.608 122.820 0.024 0.000 2.536 28 A HA 0.473 4.792 4.320 -0.001 0.000 0.234 28 A C 1.172 178.756 177.584 0.001 0.000 1.076 28 A CA 0.864 52.909 52.037 0.013 0.000 0.769 28 A CB 0.302 19.305 19.000 0.004 0.000 1.020 28 A HN 1.764 nan 8.150 nan 0.000 0.508 29 V N 2.823 122.732 119.914 -0.008 0.000 3.023 29 V HA 0.073 4.193 4.120 -0.001 0.000 0.384 29 V C 0.877 176.940 176.094 -0.053 0.000 1.289 29 V CA 0.133 62.412 62.300 -0.035 0.000 1.383 29 V CB -1.365 30.451 31.823 -0.011 0.000 1.388 29 V HN 0.938 nan 8.190 nan 0.000 0.551 30 T N 0.928 115.447 114.554 -0.059 0.000 2.649 30 T HA -0.067 4.283 4.350 -0.001 0.000 0.337 30 T C 1.801 176.425 174.700 -0.128 0.000 1.070 30 T CA 0.855 62.911 62.100 -0.073 0.000 1.052 30 T CB 0.407 69.234 68.868 -0.068 0.000 0.994 30 T HN 0.499 nan 8.240 nan 0.000 0.544 31 T N 1.802 116.275 114.554 -0.135 0.000 2.737 31 T HA -0.166 4.184 4.350 -0.001 0.000 0.269 31 T C 2.280 176.719 174.700 -0.435 0.000 1.040 31 T CA 1.727 63.703 62.100 -0.206 0.000 1.142 31 T CB -0.542 68.237 68.868 -0.148 0.000 0.861 31 T HN 0.790 nan 8.240 nan 0.000 0.456 32 S N 1.509 116.987 115.700 -0.371 0.000 2.507 32 S HA -0.017 4.453 4.470 -0.001 0.000 0.235 32 S C 1.168 175.485 174.600 -0.471 0.000 0.988 32 S CA 0.383 58.303 58.200 -0.466 0.000 0.944 32 S CB -0.242 62.848 63.200 -0.182 0.000 0.762 32 S HN 0.357 nan 8.310 nan 0.000 0.526 33 N N 1.599 120.085 118.700 -0.356 0.000 2.575 33 N HA 0.187 4.927 4.740 -0.001 0.000 0.275 33 N C -1.089 174.326 175.510 -0.158 0.000 1.202 33 N CA -0.315 52.598 53.050 -0.228 0.000 0.945 33 N CB -0.570 37.768 38.487 -0.248 0.000 1.247 33 N HN 0.450 nan 8.380 nan 0.000 0.510 34 Y N 0.996 121.271 120.300 -0.041 0.000 2.340 34 Y HA -0.252 4.297 4.550 -0.001 0.000 0.431 34 Y C 1.244 177.112 175.900 -0.053 0.000 1.181 34 Y CA -0.301 57.773 58.100 -0.044 0.000 1.667 34 Y CB -1.002 37.414 38.460 -0.074 0.000 1.163 34 Y HN 0.173 nan 8.280 nan 0.000 0.423 35 A N 4.777 127.633 122.820 0.060 0.000 2.451 35 A HA 0.206 4.526 4.320 -0.001 0.000 0.266 35 A C 0.351 177.972 177.584 0.063 0.000 1.119 35 A CA -0.520 51.521 52.037 0.007 0.000 0.786 35 A CB 0.079 19.123 19.000 0.073 0.000 1.061 35 A HN 0.801 nan 8.150 nan 0.000 0.503 36 N N 0.979 119.646 118.700 -0.055 0.000 2.443 36 N HA 0.559 5.298 4.740 -0.001 0.000 0.293 36 N C -1.632 173.845 175.510 -0.054 0.000 1.159 36 N CA -0.125 52.953 53.050 0.046 0.000 0.904 36 N CB 1.472 39.982 38.487 0.038 0.000 1.214 36 N HN 0.716 nan 8.380 nan 0.000 0.513 37 W N 0.925 122.314 121.300 0.149 0.000 2.968 37 W HA 0.380 5.040 4.660 -0.000 0.000 0.337 37 W C -0.485 176.162 176.519 0.212 0.000 1.060 37 W CA -0.718 56.747 57.345 0.200 0.000 1.240 37 W CB 1.012 30.571 29.460 0.166 0.000 1.370 37 W HN 0.088 nan 8.180 nan 0.000 0.459 38 V N 2.667 122.867 119.914 0.477 0.000 2.715 38 V HA 0.669 4.788 4.120 -0.001 0.000 0.310 38 V C -0.619 175.639 176.094 0.273 0.000 1.054 38 V CA -0.851 61.676 62.300 0.379 0.000 0.928 38 V CB 1.828 33.923 31.823 0.454 0.000 1.007 38 V HN 0.590 nan 8.190 nan 0.000 0.437 39 Q N 3.774 123.596 119.800 0.035 0.000 2.368 39 Q HA 0.440 4.780 4.340 -0.001 0.000 0.263 39 Q C -0.660 175.075 176.000 -0.442 0.000 1.009 39 Q CA -0.377 55.226 55.803 -0.334 0.000 0.818 39 Q CB 1.563 30.024 28.738 -0.463 0.000 1.239 39 Q HN 0.952 nan 8.270 nan 0.000 0.464 40 E N 5.176 125.029 120.200 -0.579 0.000 1.936 40 E HA 0.140 4.490 4.350 -0.001 0.000 0.267 40 E C -0.652 175.664 176.600 -0.473 0.000 1.076 40 E CA -0.435 55.463 56.400 -0.837 0.000 0.870 40 E CB 0.548 29.741 29.700 -0.845 0.000 1.093 40 E HN 0.447 nan 8.360 nan 0.000 0.411 41 K N 3.406 123.582 120.400 -0.373 0.000 2.180 41 K HA 0.260 4.579 4.320 -0.001 0.000 0.251 41 K C -2.318 174.151 176.600 -0.217 0.000 1.014 41 K CA -1.766 54.379 56.287 -0.238 0.000 0.913 41 K CB 0.044 32.447 32.500 -0.161 0.000 1.008 41 K HN 0.386 nan 8.250 nan 0.000 0.490 42 P HA 0.119 nan 4.420 nan 0.000 0.268 42 P C -0.340 176.850 177.300 -0.183 0.000 1.205 42 P CA 0.210 63.202 63.100 -0.181 0.000 0.771 42 P CB 0.522 32.149 31.700 -0.120 0.000 0.858 43 R N 0.539 120.872 120.500 -0.278 0.000 3.535 43 R HA -0.143 4.197 4.340 -0.001 0.000 0.487 43 R C -0.268 175.968 176.300 -0.107 0.000 0.901 43 R CA 0.805 56.793 56.100 -0.187 0.000 1.245 43 R CB -3.278 26.982 30.300 -0.067 0.000 1.949 43 R HN 0.810 nan 8.270 nan 0.000 0.493 44 H N -2.074 117.022 119.070 0.042 0.000 2.819 44 H HA -0.187 4.369 4.556 -0.001 0.000 0.315 44 H C -0.846 174.591 175.328 0.183 0.000 1.242 44 H CA 0.621 56.764 56.048 0.158 0.000 1.157 44 H CB -0.630 29.274 29.762 0.237 0.000 1.451 44 H HN -0.090 nan 8.280 nan 0.000 0.430 45 L N 1.488 122.742 121.223 0.051 0.000 2.302 45 L HA 0.258 4.598 4.340 -0.001 0.000 0.285 45 L C 0.144 176.992 176.870 -0.037 0.000 1.090 45 L CA 0.269 55.138 54.840 0.048 0.000 0.866 45 L CB -0.956 41.093 42.059 -0.017 0.000 1.244 45 L HN 0.192 nan 8.230 nan 0.000 0.435 46 F N 1.703 121.673 119.950 0.032 0.000 2.394 46 F HA 0.502 5.029 4.527 -0.001 0.000 0.340 46 F C 0.846 176.655 175.800 0.015 0.000 1.105 46 F CA -0.062 57.956 58.000 0.029 0.000 1.124 46 F CB 1.562 40.580 39.000 0.030 0.000 1.145 46 F HN 0.233 nan 8.300 nan 0.000 0.505 47 T N 2.300 116.937 114.554 0.138 0.000 3.143 47 T HA 0.387 4.737 4.350 -0.001 0.000 0.312 47 T C 0.007 174.757 174.700 0.084 0.000 0.986 47 T CA -0.909 61.238 62.100 0.079 0.000 1.024 47 T CB 1.199 70.072 68.868 0.007 0.000 1.030 47 T HN 0.863 nan 8.240 nan 0.000 0.448 48 G N 2.252 111.114 108.800 0.103 0.000 2.340 48 G HA2 0.420 4.380 3.960 -0.001 0.000 0.245 48 G HA3 0.420 4.380 3.960 -0.001 0.000 0.245 48 G C 0.593 175.526 174.900 0.056 0.000 1.294 48 G CA -0.136 45.030 45.100 0.110 0.000 0.896 48 G HN 0.742 nan 8.290 nan 0.000 0.522 49 L N 2.050 123.317 121.223 0.074 0.000 2.541 49 L HA 0.462 4.801 4.340 -0.001 0.000 0.187 49 L C 0.827 177.728 176.870 0.053 0.000 1.098 49 L CA 0.344 55.175 54.840 -0.016 0.000 0.846 49 L CB 0.095 42.084 42.059 -0.117 0.000 1.151 49 L HN 0.381 nan 8.230 nan 0.000 0.492 50 I N -1.268 119.399 120.570 0.162 0.000 2.934 50 I HA 0.591 4.761 4.170 -0.001 0.000 0.306 50 I C -0.524 175.721 176.117 0.213 0.000 1.110 50 I CA -0.660 60.753 61.300 0.189 0.000 1.019 50 I CB 2.458 40.597 38.000 0.232 0.000 1.227 50 I HN -0.010 nan 8.210 nan 0.000 0.434 51 G N 0.677 109.578 108.800 0.168 0.000 2.695 51 G HA2 0.505 4.465 3.960 -0.001 0.000 0.290 51 G HA3 0.505 4.465 3.960 -0.001 0.000 0.290 51 G C 0.195 175.188 174.900 0.155 0.000 1.410 51 G CA -0.211 44.971 45.100 0.137 0.000 0.844 51 G HN 1.066 nan 8.290 nan 0.000 0.478 52 G N -0.984 107.929 108.800 0.189 0.000 2.258 52 G HA2 0.016 3.975 3.960 -0.001 0.000 0.274 52 G HA3 0.016 3.975 3.960 -0.001 0.000 0.274 52 G C 1.029 176.045 174.900 0.193 0.000 1.021 52 G CA 1.726 47.011 45.100 0.308 0.000 0.798 52 G HN 2.084 nan 8.290 nan 0.000 0.507 53 T N -1.964 112.689 114.554 0.165 0.000 13.322 53 T HA -0.307 4.043 4.350 -0.001 0.000 0.409 53 T C 1.350 176.156 174.700 0.178 0.000 1.514 53 T CA 1.873 64.061 62.100 0.147 0.000 2.472 53 T CB -1.393 67.514 68.868 0.066 0.000 2.688 53 T HN 1.683 nan 8.240 nan 0.000 0.470 54 N N 1.658 120.436 118.700 0.131 0.000 2.036 54 N HA 0.142 4.881 4.740 -0.001 0.000 0.228 54 N C -0.460 175.104 175.510 0.090 0.000 1.368 54 N CA -0.082 53.029 53.050 0.102 0.000 0.846 54 N CB -0.355 38.172 38.487 0.066 0.000 1.145 54 N HN 0.640 nan 8.380 nan 0.000 0.502 55 N N 0.849 119.608 118.700 0.099 0.000 2.415 55 N HA 0.093 4.833 4.740 -0.001 0.000 0.248 55 N C -0.385 175.174 175.510 0.083 0.000 1.271 55 N CA -0.033 53.066 53.050 0.081 0.000 0.913 55 N CB 0.956 39.489 38.487 0.077 0.000 1.129 55 N HN 0.170 nan 8.380 nan 0.000 0.444 56 R N 0.410 120.949 120.500 0.064 0.000 2.750 56 R HA 0.604 4.944 4.340 -0.001 0.000 0.281 56 R C -1.338 174.990 176.300 0.046 0.000 0.972 56 R CA -0.704 55.433 56.100 0.061 0.000 0.912 56 R CB 1.395 31.731 30.300 0.060 0.000 1.187 56 R HN 0.638 nan 8.270 nan 0.000 0.464 57 A N 4.126 126.972 122.820 0.042 0.000 2.304 57 A HA 0.512 4.832 4.320 -0.001 0.000 0.271 57 A C -2.211 175.389 177.584 0.027 0.000 1.091 57 A CA -1.570 50.486 52.037 0.031 0.000 0.812 57 A CB 0.063 19.082 19.000 0.032 0.000 1.056 57 A HN 0.556 nan 8.150 nan 0.000 0.489 58 P HA 0.168 nan 4.420 nan 0.000 0.265 58 P C 1.084 178.398 177.300 0.024 0.000 1.187 58 P CA 1.620 64.733 63.100 0.022 0.000 0.766 58 P CB 0.566 32.276 31.700 0.017 0.000 0.820 59 G N 1.515 110.332 108.800 0.028 0.000 2.435 59 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.245 59 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.245 59 G C 0.153 175.079 174.900 0.044 0.000 1.073 59 G CA 0.238 45.358 45.100 0.033 0.000 0.638 59 G HN 0.572 nan 8.290 nan 0.000 0.521 60 V N 4.161 124.096 119.914 0.035 0.000 2.539 60 V HA 0.204 4.324 4.120 -0.001 0.000 0.294 60 V C -0.909 175.251 176.094 0.111 0.000 0.994 60 V CA 0.011 62.334 62.300 0.038 0.000 1.169 60 V CB 0.115 31.936 31.823 -0.003 0.000 0.898 60 V HN 0.337 nan 8.190 nan 0.000 0.471 61 P HA 0.051 nan 4.420 nan 0.000 0.267 61 P C 0.575 177.995 177.300 0.201 0.000 1.201 61 P CA 0.192 63.405 63.100 0.189 0.000 0.775 61 P CB 0.640 32.474 31.700 0.225 0.000 0.854 62 A N 3.012 125.896 122.820 0.106 0.000 2.167 62 A HA -0.118 4.202 4.320 -0.001 0.000 0.214 62 A C 1.766 179.372 177.584 0.036 0.000 1.151 62 A CA 0.687 52.768 52.037 0.074 0.000 0.735 62 A CB -0.815 18.208 19.000 0.037 0.000 0.802 62 A HN 0.646 nan 8.150 nan 0.000 0.467 63 R N -1.757 118.735 120.500 -0.013 0.000 2.339 63 R HA 0.101 4.440 4.340 -0.001 0.000 0.199 63 R C -0.700 175.448 176.300 -0.253 0.000 1.018 63 R CA 0.351 56.362 56.100 -0.149 0.000 1.036 63 R CB -0.533 29.635 30.300 -0.220 0.000 0.899 63 R HN 0.318 nan 8.270 nan 0.000 0.473 64 F N 2.181 122.098 119.950 -0.054 0.000 2.334 64 F HA 0.284 4.810 4.527 -0.000 0.000 0.367 64 F C -0.008 175.737 175.800 -0.091 0.000 1.115 64 F CA -0.667 57.280 58.000 -0.087 0.000 1.116 64 F CB 1.442 40.413 39.000 -0.048 0.000 1.230 64 F HN 0.046 nan 8.300 nan 0.000 0.484 65 S N 1.632 117.342 115.700 0.017 0.000 2.503 65 S HA 0.889 5.359 4.470 -0.001 0.000 0.301 65 S C -0.134 174.418 174.600 -0.080 0.000 1.087 65 S CA -0.944 57.245 58.200 -0.018 0.000 1.042 65 S CB 1.837 65.015 63.200 -0.038 0.000 1.043 65 S HN 0.693 nan 8.310 nan 0.000 0.489 66 G N 0.257 109.036 108.800 -0.034 0.000 2.471 66 G HA2 0.759 4.718 3.960 -0.001 0.000 0.332 66 G HA3 0.759 4.718 3.960 -0.001 0.000 0.332 66 G C -0.529 174.382 174.900 0.018 0.000 1.176 66 G CA -0.412 44.672 45.100 -0.027 0.000 0.949 66 G HN 1.537 nan 8.290 nan 0.000 0.488 67 S N -0.912 114.819 115.700 0.051 0.000 2.663 67 S HA 0.490 4.960 4.470 -0.001 0.000 0.264 67 S C -1.824 172.819 174.600 0.072 0.000 1.112 67 S CA -0.864 57.364 58.200 0.047 0.000 0.823 67 S CB 0.289 63.497 63.200 0.013 0.000 1.111 67 S HN 0.791 nan 8.310 nan 0.000 0.476 68 L N 1.622 122.874 121.223 0.049 0.000 2.313 68 L HA 0.660 5.000 4.340 -0.001 0.000 0.283 68 L C -0.863 176.028 176.870 0.034 0.000 1.013 68 L CA -0.711 54.158 54.840 0.049 0.000 0.816 68 L CB 1.333 43.410 42.059 0.030 0.000 1.236 68 L HN 0.579 nan 8.230 nan 0.000 0.419 69 I N 3.258 123.852 120.570 0.041 0.000 2.405 69 I HA 0.531 4.700 4.170 -0.001 0.000 0.280 69 I C 0.956 177.090 176.117 0.029 0.000 1.027 69 I CA -0.236 61.080 61.300 0.027 0.000 1.161 69 I CB 1.032 39.047 38.000 0.024 0.000 1.300 69 I HN 0.931 nan 8.210 nan 0.000 0.463 70 G N 5.998 114.810 108.800 0.021 0.000 2.531 70 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.274 70 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.274 70 G C 0.193 175.105 174.900 0.021 0.000 1.159 70 G CA -0.131 44.980 45.100 0.019 0.000 0.969 70 G HN 0.653 nan 8.290 nan 0.000 0.554 71 N N 1.941 120.654 118.700 0.023 0.000 2.758 71 N HA 0.330 5.070 4.740 -0.001 0.000 0.293 71 N C -0.164 175.365 175.510 0.032 0.000 1.273 71 N CA 0.513 53.576 53.050 0.022 0.000 1.022 71 N CB 0.741 39.241 38.487 0.021 0.000 1.334 71 N HN 0.485 nan 8.380 nan 0.000 0.519 72 K N 0.206 120.631 120.400 0.042 0.000 2.543 72 K HA 0.478 4.797 4.320 -0.001 0.000 0.255 72 K C -0.984 175.671 176.600 0.091 0.000 0.934 72 K CA -0.508 55.818 56.287 0.065 0.000 0.810 72 K CB 2.425 34.971 32.500 0.078 0.000 1.315 72 K HN 0.132 nan 8.250 nan 0.000 0.433 73 A N 1.603 124.493 122.820 0.117 0.000 2.407 73 A HA 0.717 5.036 4.320 -0.001 0.000 0.248 73 A C -0.544 177.258 177.584 0.364 0.000 1.082 73 A CA 0.147 52.314 52.037 0.216 0.000 0.785 73 A CB 0.419 19.538 19.000 0.199 0.000 1.020 73 A HN 0.699 nan 8.150 nan 0.000 0.489 74 A N 0.727 123.767 122.820 0.368 0.000 2.539 74 A HA 0.685 5.004 4.320 -0.001 0.000 0.296 74 A C -1.337 176.168 177.584 -0.132 0.000 1.073 74 A CA -0.442 51.718 52.037 0.204 0.000 0.700 74 A CB 1.388 20.422 19.000 0.057 0.000 1.296 74 A HN 1.661 nan 8.150 nan 0.000 0.405 75 L N 1.309 122.144 121.223 -0.648 0.000 2.415 75 L HA 0.621 4.961 4.340 -0.001 0.000 0.268 75 L C -0.484 176.068 176.870 -0.531 0.000 0.984 75 L CA 0.349 54.613 54.840 -0.959 0.000 0.853 75 L CB 1.760 42.587 42.059 -2.053 0.000 1.215 75 L HN 0.647 nan 8.230 nan 0.000 0.419 76 T N 6.074 120.432 114.554 -0.327 0.000 2.837 76 T HA 0.585 4.935 4.350 -0.001 0.000 0.285 76 T C -0.015 174.533 174.700 -0.254 0.000 0.984 76 T CA -0.044 61.912 62.100 -0.241 0.000 1.049 76 T CB 0.785 69.557 68.868 -0.159 0.000 0.947 76 T HN 0.392 nan 8.240 nan 0.000 0.472 77 I N 3.345 123.742 120.570 -0.288 0.000 2.328 77 I HA 0.230 4.400 4.170 -0.001 0.000 0.287 77 I C 0.265 176.213 176.117 -0.283 0.000 1.012 77 I CA -0.625 60.445 61.300 -0.383 0.000 1.195 77 I CB 1.333 39.037 38.000 -0.493 0.000 1.350 77 I HN 0.532 nan 8.210 nan 0.000 0.464 78 T N 4.441 118.843 114.554 -0.252 0.000 2.747 78 T HA 0.437 4.787 4.350 -0.001 0.000 0.301 78 T C 0.656 175.251 174.700 -0.176 0.000 0.952 78 T CA -0.429 61.566 62.100 -0.175 0.000 0.983 78 T CB 0.797 69.589 68.868 -0.128 0.000 0.930 78 T HN 1.018 nan 8.240 nan 0.000 0.494 79 G N 2.608 111.318 108.800 -0.150 0.000 2.643 79 G HA2 0.088 4.048 3.960 -0.001 0.000 0.280 79 G HA3 0.088 4.048 3.960 -0.001 0.000 0.280 79 G C 0.100 174.902 174.900 -0.164 0.000 1.120 79 G CA -0.601 44.421 45.100 -0.131 0.000 1.165 79 G HN 1.157 nan 8.290 nan 0.000 0.540 80 A N 1.528 124.252 122.820 -0.160 0.000 2.451 80 A HA 0.624 4.944 4.320 -0.001 0.000 0.266 80 A C 0.669 178.191 177.584 -0.103 0.000 1.119 80 A CA 0.153 52.090 52.037 -0.167 0.000 0.786 80 A CB 0.449 19.366 19.000 -0.139 0.000 1.061 80 A HN 0.571 nan 8.150 nan 0.000 0.503 81 Q N 1.211 120.958 119.800 -0.089 0.000 2.193 81 Q HA 0.275 4.614 4.340 -0.001 0.000 0.246 81 Q C 1.314 177.310 176.000 -0.006 0.000 0.959 81 Q CA -0.301 55.479 55.803 -0.038 0.000 0.904 81 Q CB 0.870 29.593 28.738 -0.024 0.000 1.238 81 Q HN 0.789 nan 8.270 nan 0.000 0.469 82 T N 1.151 115.705 114.554 0.001 0.000 2.721 82 T HA -0.224 4.126 4.350 -0.001 0.000 0.268 82 T C 1.353 176.071 174.700 0.029 0.000 1.038 82 T CA 2.084 64.190 62.100 0.011 0.000 1.145 82 T CB 0.061 68.932 68.868 0.006 0.000 0.858 82 T HN 0.666 nan 8.240 nan 0.000 0.459 83 E N 0.836 121.059 120.200 0.040 0.000 2.347 83 E HA -0.127 4.223 4.350 -0.001 0.000 0.196 83 E C 0.923 177.585 176.600 0.103 0.000 1.008 83 E CA 0.952 57.386 56.400 0.057 0.000 0.852 83 E CB -0.154 29.581 29.700 0.058 0.000 0.783 83 E HN 0.385 nan 8.360 nan 0.000 0.505 84 D N 1.740 122.223 120.400 0.139 0.000 2.378 84 D HA -0.084 4.555 4.640 -0.001 0.000 0.227 84 D C 0.056 176.518 176.300 0.270 0.000 1.012 84 D CA 0.460 54.624 54.000 0.274 0.000 0.905 84 D CB -0.226 40.690 40.800 0.194 0.000 0.895 84 D HN 0.407 nan 8.370 nan 0.000 0.532 85 E N 0.740 121.021 120.200 0.136 0.000 2.341 85 E HA 0.258 4.607 4.350 -0.001 0.000 0.256 85 E C -0.667 175.952 176.600 0.031 0.000 1.125 85 E CA -0.275 56.182 56.400 0.095 0.000 0.939 85 E CB 0.136 29.861 29.700 0.041 0.000 0.991 85 E HN 0.123 nan 8.360 nan 0.000 0.458 86 A N 4.369 127.201 122.820 0.019 0.000 2.564 86 A HA 0.478 4.797 4.320 -0.001 0.000 0.291 86 A C -1.163 176.274 177.584 -0.246 0.000 1.102 86 A CA -0.841 51.054 52.037 -0.236 0.000 0.660 86 A CB 0.872 19.536 19.000 -0.560 0.000 1.283 86 A HN 0.552 nan 8.150 nan 0.000 0.430 87 I N 0.926 121.290 120.570 -0.343 0.000 2.342 87 I HA 0.337 4.507 4.170 -0.001 0.000 0.291 87 I C -1.270 174.554 176.117 -0.489 0.000 1.010 87 I CA -0.044 61.058 61.300 -0.330 0.000 1.308 87 I CB 0.709 38.525 38.000 -0.306 0.000 1.400 87 I HN 0.540 nan 8.210 nan 0.000 0.488 88 Y N 6.106 126.282 120.300 -0.206 0.000 2.328 88 Y HA 0.455 5.005 4.550 -0.000 0.000 0.333 88 Y C -0.556 175.302 175.900 -0.069 0.000 0.958 88 Y CA -0.516 57.586 58.100 0.002 0.000 1.167 88 Y CB 1.074 39.639 38.460 0.174 0.000 1.151 88 Y HN 0.310 nan 8.280 nan 0.000 0.470 89 F N 3.003 123.159 119.950 0.343 0.000 2.427 89 F HA 0.475 5.001 4.527 -0.000 0.000 0.346 89 F C 0.433 176.357 175.800 0.207 0.000 1.120 89 F CA -1.062 57.107 58.000 0.281 0.000 1.033 89 F CB 0.867 40.041 39.000 0.290 0.000 1.126 89 F HN 0.532 nan 8.300 nan 0.000 0.462 90 c N 2.776 121.430 118.600 0.090 0.000 2.335 90 c HA 0.969 5.539 4.570 -0.001 0.000 0.363 90 c C -0.258 173.748 174.090 -0.140 0.000 1.198 90 c CA -0.351 55.725 56.329 -0.421 0.000 2.279 90 c CB 0.520 42.255 42.510 -1.292 0.000 2.334 90 c HN 1.041 nan 8.230 nan 0.000 0.559 91 A N 3.538 126.191 122.820 -0.277 0.000 2.427 91 A HA 0.745 5.065 4.320 -0.001 0.000 0.298 91 A C -1.211 176.213 177.584 -0.268 0.000 1.036 91 A CA -0.481 51.361 52.037 -0.324 0.000 0.701 91 A CB 0.788 19.460 19.000 -0.548 0.000 1.250 91 A HN 1.005 nan 8.150 nan 0.000 0.412 92 L N 2.509 123.580 121.223 -0.253 0.000 2.341 92 L HA 0.430 4.770 4.340 -0.001 0.000 0.278 92 L C -0.396 176.257 176.870 -0.362 0.000 1.005 92 L CA -0.513 54.134 54.840 -0.321 0.000 0.818 92 L CB 1.744 43.522 42.059 -0.469 0.000 1.259 92 L HN 0.844 nan 8.230 nan 0.000 0.418 93 W N 3.247 124.278 121.300 -0.449 0.000 2.287 93 W HA 0.171 4.831 4.660 -0.001 0.000 0.313 93 W C -0.678 175.530 176.519 -0.518 0.000 1.267 93 W CA -0.216 56.920 57.345 -0.349 0.000 1.201 93 W CB 0.939 30.326 29.460 -0.121 0.000 1.196 93 W HN 0.557 nan 8.180 nan 0.000 0.536 94 Y N 3.604 123.429 120.300 -0.791 0.000 2.524 94 Y HA 0.006 4.556 4.550 -0.001 0.000 0.266 94 Y C 1.377 176.855 175.900 -0.704 0.000 1.180 94 Y CA 0.561 58.253 58.100 -0.680 0.000 1.244 94 Y CB 0.341 38.330 38.460 -0.786 0.000 1.125 94 Y HN 0.562 nan 8.280 nan 0.000 0.524 95 S N -0.334 114.771 115.700 -0.992 0.000 1.975 95 S HA -0.203 4.267 4.470 -0.001 0.000 0.250 95 S C 0.882 175.424 174.600 -0.097 0.000 1.199 95 S CA 1.102 59.173 58.200 -0.215 0.000 1.263 95 S CB -1.191 61.985 63.200 -0.040 0.000 1.561 95 S HN 0.700 nan 8.310 nan 0.000 0.589 96 N N 0.751 118.886 118.700 -0.941 0.000 1.895 96 N HA 0.054 4.794 4.740 -0.001 0.000 0.243 96 N C -0.177 174.773 175.510 -0.933 0.000 1.350 96 N CA 0.719 53.599 53.050 -0.283 0.000 0.789 96 N CB 0.043 38.520 38.487 -0.015 0.000 1.195 96 N HN 0.766 nan 8.380 nan 0.000 0.489 97 H N -0.412 117.625 119.070 -1.722 0.000 2.985 97 H HA 0.545 5.100 4.556 -0.000 0.000 0.360 97 H C -1.325 173.531 175.328 -0.787 0.000 1.221 97 H CA -0.856 54.606 56.048 -0.977 0.000 1.121 97 H CB 1.313 30.876 29.762 -0.332 0.000 1.854 97 H HN -0.079 nan 8.280 nan 0.000 0.551 98 L N 1.716 122.926 121.223 -0.021 0.000 2.334 98 L HA 0.456 4.796 4.340 -0.001 0.000 0.277 98 L C -0.260 176.617 176.870 0.012 0.000 1.075 98 L CA -1.224 53.633 54.840 0.027 0.000 0.804 98 L CB 1.721 43.771 42.059 -0.015 0.000 1.174 98 L HN 0.298 nan 8.230 nan 0.000 0.438 99 V N 2.699 122.610 119.914 -0.005 0.000 2.487 99 V HA 0.391 4.511 4.120 -0.001 0.000 0.298 99 V C -0.186 175.895 176.094 -0.022 0.000 1.028 99 V CA -0.459 61.905 62.300 0.107 0.000 0.860 99 V CB 1.632 33.617 31.823 0.270 0.000 0.991 99 V HN 0.421 nan 8.190 nan 0.000 0.427 100 F N 1.821 121.833 119.950 0.103 0.000 2.348 100 F HA 0.721 5.247 4.527 -0.001 0.000 0.308 100 F C 1.279 177.154 175.800 0.125 0.000 1.175 100 F CA 0.383 58.434 58.000 0.085 0.000 1.080 100 F CB 0.995 40.012 39.000 0.028 0.000 1.341 100 F HN 0.586 nan 8.300 nan 0.000 0.518 101 G N -0.770 108.341 108.800 0.518 0.000 2.557 101 G HA2 0.437 4.397 3.960 -0.001 0.000 0.302 101 G HA3 0.437 4.397 3.960 -0.001 0.000 0.302 101 G C 0.366 175.563 174.900 0.495 0.000 1.311 101 G CA -0.390 44.953 45.100 0.405 0.000 1.030 101 G HN 0.857 nan 8.290 nan 0.000 0.509 102 G N -1.538 107.458 108.800 0.327 0.000 3.393 102 G HA2 0.511 4.470 3.960 -0.001 0.000 0.255 102 G HA3 0.511 4.470 3.960 -0.001 0.000 0.255 102 G C 0.846 175.849 174.900 0.172 0.000 1.097 102 G CA 0.690 45.973 45.100 0.305 0.000 0.780 102 G HN 1.839 nan 8.290 nan 0.000 0.540 103 G N 0.161 108.884 108.800 -0.129 0.000 3.284 103 G HA2 -0.105 3.855 3.960 -0.001 0.000 0.665 103 G HA3 -0.105 3.855 3.960 -0.001 0.000 0.665 103 G C -0.123 174.636 174.900 -0.236 0.000 0.894 103 G CA -0.060 44.591 45.100 -0.749 0.000 0.838 103 G HN 0.445 nan 8.290 nan 0.000 0.501 104 T N 3.313 117.809 114.554 -0.096 0.000 2.771 104 T HA 0.402 4.751 4.350 -0.001 0.000 0.291 104 T C 0.796 175.520 174.700 0.041 0.000 0.954 104 T CA -0.191 61.927 62.100 0.029 0.000 1.045 104 T CB 1.224 70.162 68.868 0.117 0.000 0.917 104 T HN 0.679 nan 8.240 nan 0.000 0.484 105 K N 3.863 124.277 120.400 0.024 0.000 2.284 105 K HA 0.338 4.658 4.320 -0.001 0.000 0.287 105 K C -0.682 175.958 176.600 0.067 0.000 1.081 105 K CA -0.679 55.626 56.287 0.031 0.000 0.910 105 K CB 0.193 32.698 32.500 0.008 0.000 1.088 105 K HN 0.358 nan 8.250 nan 0.000 0.478 106 L N 4.584 125.880 121.223 0.123 0.000 2.264 106 L HA 0.315 4.655 4.340 -0.001 0.000 0.289 106 L C -0.895 176.020 176.870 0.076 0.000 1.044 106 L CA 0.314 55.220 54.840 0.110 0.000 0.807 106 L CB 1.515 43.679 42.059 0.174 0.000 1.192 106 L HN 0.570 nan 8.230 nan 0.000 0.425 107 T N 4.606 119.184 114.554 0.040 0.000 2.795 107 T HA 0.502 4.852 4.350 -0.001 0.000 0.282 107 T C -0.483 174.227 174.700 0.017 0.000 0.980 107 T CA -0.399 61.716 62.100 0.025 0.000 1.012 107 T CB 1.348 70.225 68.868 0.014 0.000 0.936 107 T HN 0.323 nan 8.240 nan 0.000 0.457 108 V N 5.468 125.391 119.914 0.016 0.000 2.328 108 V HA 0.329 4.449 4.120 -0.001 0.000 0.278 108 V C 0.541 176.635 176.094 0.000 0.000 1.021 108 V CA -0.795 61.508 62.300 0.005 0.000 0.838 108 V CB 0.462 32.290 31.823 0.007 0.000 0.999 108 V HN 0.766 nan 8.190 nan 0.000 0.447 109 L N 0.000 121.220 121.223 -0.005 0.000 2.949 109 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 109 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 109 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 109 L HN 0.000 nan 8.230 nan 0.000 0.502