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 2dqf_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAT LSVTPGNSVS LScRASQSIG NNLHWYQQKS HESPRLLIKY DATA SEQUENCE ASQSISGIPS RFSGSGSGTD FTLSINSVET EDFGMYFcQQ SNSWPYTFGG DATA SEQUENCE GTKLEIK 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.285 176.300 -0.025 0.000 2.045 1 D CA 0.000 53.977 54.000 -0.039 0.000 0.868 1 D CB 0.000 40.768 40.800 -0.054 0.000 0.688 2 I N 2.088 122.643 120.570 -0.026 0.000 2.598 2 I HA 0.149 4.319 4.170 0.000 0.000 0.284 2 I C 0.138 176.244 176.117 -0.018 0.000 1.140 2 I CA 0.000 61.291 61.300 -0.015 0.000 1.420 2 I CB 0.544 38.534 38.000 -0.016 0.000 1.387 2 I HN 0.058 nan 8.210 nan 0.000 0.553 3 V N 7.883 127.796 119.914 -0.001 0.000 2.483 3 V HA 0.344 4.464 4.120 0.000 0.000 0.295 3 V C -0.165 175.939 176.094 0.017 0.000 1.035 3 V CA -0.682 61.623 62.300 0.008 0.000 0.896 3 V CB 1.789 33.621 31.823 0.016 0.000 0.986 3 V HN 0.320 nan 8.190 nan 0.000 0.447 4 L N 4.107 125.343 121.223 0.022 0.000 2.319 4 L HA 0.531 4.871 4.340 0.000 0.000 0.281 4 L C 0.259 177.166 176.870 0.060 0.000 1.005 4 L CA 0.150 55.008 54.840 0.030 0.000 0.828 4 L CB 1.641 43.698 42.059 -0.004 0.000 1.227 4 L HN 0.652 nan 8.230 nan 0.000 0.415 5 T N 3.560 118.156 114.554 0.070 0.000 2.756 5 T HA 0.483 4.833 4.350 0.000 0.000 0.290 5 T C -0.048 174.714 174.700 0.102 0.000 0.985 5 T CA -0.466 61.682 62.100 0.079 0.000 0.955 5 T CB 0.839 69.746 68.868 0.066 0.000 0.930 5 T HN 0.421 nan 8.240 nan 0.000 0.451 6 Q N 1.951 121.819 119.800 0.114 0.000 2.245 6 Q HA 0.674 5.014 4.340 0.000 0.000 0.256 6 Q C -0.341 175.728 176.000 0.115 0.000 0.942 6 Q CA -0.771 55.118 55.803 0.144 0.000 0.896 6 Q CB 1.661 30.499 28.738 0.167 0.000 1.272 6 Q HN 0.787 nan 8.270 nan 0.000 0.442 7 S N 1.209 116.980 115.700 0.119 0.000 2.536 7 S HA 0.687 5.157 4.470 0.000 0.000 0.271 7 S C -2.874 171.770 174.600 0.074 0.000 1.134 7 S CA -1.342 56.907 58.200 0.082 0.000 0.897 7 S CB 2.098 65.338 63.200 0.067 0.000 1.094 7 S HN 0.350 nan 8.310 nan 0.000 0.473 8 P HA 0.410 nan 4.420 nan 0.000 0.278 8 P C 0.897 178.224 177.300 0.045 0.000 1.258 8 P CA -0.465 62.660 63.100 0.041 0.000 0.811 8 P CB 1.017 32.732 31.700 0.026 0.000 1.063 9 A N 1.602 124.446 122.820 0.039 0.000 1.908 9 A HA -0.036 4.284 4.320 0.000 0.000 0.218 9 A C 1.043 178.644 177.584 0.029 0.000 1.181 9 A CA 1.673 53.732 52.037 0.036 0.000 0.627 9 A CB -1.199 17.820 19.000 0.032 0.000 0.818 9 A HN 0.647 nan 8.150 nan 0.000 0.445 10 T N -1.438 113.132 114.554 0.026 0.000 2.916 10 T HA 0.637 4.987 4.350 0.000 0.000 0.292 10 T C -0.987 173.727 174.700 0.023 0.000 1.055 10 T CA -0.377 61.738 62.100 0.024 0.000 1.009 10 T CB 1.786 70.662 68.868 0.014 0.000 1.118 10 T HN 0.269 nan 8.240 nan 0.000 0.497 11 L N 1.662 122.902 121.223 0.029 0.000 2.611 11 L HA 0.433 4.773 4.340 0.000 0.000 0.263 11 L C -0.850 176.042 176.870 0.037 0.000 0.969 11 L CA -0.343 54.512 54.840 0.024 0.000 0.894 11 L CB 1.427 43.494 42.059 0.012 0.000 1.229 11 L HN 0.626 nan 8.230 nan 0.000 0.416 12 S N 2.435 118.146 115.700 0.018 0.000 2.554 12 S HA 0.764 5.234 4.470 0.000 0.000 0.278 12 S C -0.616 174.006 174.600 0.037 0.000 1.242 12 S CA -0.407 57.798 58.200 0.008 0.000 1.051 12 S CB 2.097 65.285 63.200 -0.020 0.000 0.986 12 S HN 0.438 nan 8.310 nan 0.000 0.502 13 V N 2.160 122.119 119.914 0.074 0.000 3.264 13 V HA 0.506 4.626 4.120 0.000 0.000 0.294 13 V C -1.088 175.098 176.094 0.154 0.000 1.429 13 V CA -0.584 61.779 62.300 0.103 0.000 1.053 13 V CB 2.528 34.418 31.823 0.111 0.000 1.128 13 V HN 0.876 nan 8.190 nan 0.000 0.452 14 T N 5.250 119.872 114.554 0.112 0.000 2.829 14 T HA 0.522 4.872 4.350 0.000 0.000 0.282 14 T C -2.792 171.987 174.700 0.132 0.000 0.990 14 T CA -1.038 61.135 62.100 0.121 0.000 1.028 14 T CB 1.563 70.465 68.868 0.055 0.000 0.951 14 T HN 0.553 nan 8.240 nan 0.000 0.460 15 P HA 0.173 nan 4.420 nan 0.000 0.264 15 P C 1.094 178.399 177.300 0.009 0.000 1.179 15 P CA 1.128 64.266 63.100 0.062 0.000 0.763 15 P CB 0.288 32.034 31.700 0.075 0.000 0.806 16 G N 1.716 110.492 108.800 -0.041 0.000 2.308 16 G HA2 -0.206 3.754 3.960 0.000 0.000 0.221 16 G HA3 -0.206 3.754 3.960 0.000 0.000 0.221 16 G C 0.428 175.298 174.900 -0.052 0.000 1.032 16 G CA -0.421 44.653 45.100 -0.044 0.000 0.623 16 G HN 0.544 nan 8.290 nan 0.000 0.506 17 N N 1.240 119.917 118.700 -0.037 0.000 2.444 17 N HA 0.531 5.271 4.740 0.000 0.000 0.255 17 N C -0.102 175.361 175.510 -0.078 0.000 1.255 17 N CA 0.509 53.533 53.050 -0.042 0.000 0.933 17 N CB 1.210 39.687 38.487 -0.017 0.000 1.143 17 N HN 0.322 nan 8.380 nan 0.000 0.453 18 S N -0.003 115.648 115.700 -0.082 0.000 2.525 18 S HA 0.589 5.059 4.470 0.000 0.000 0.290 18 S C 0.034 174.569 174.600 -0.109 0.000 1.152 18 S CA -0.834 57.297 58.200 -0.115 0.000 1.072 18 S CB 1.323 64.459 63.200 -0.107 0.000 1.027 18 S HN 0.382 nan 8.310 nan 0.000 0.500 19 V N -0.055 119.771 119.914 -0.146 0.000 3.074 19 V HA 0.947 5.067 4.120 0.000 0.000 0.314 19 V C -0.387 175.611 176.094 -0.159 0.000 1.117 19 V CA -0.758 61.459 62.300 -0.137 0.000 1.014 19 V CB 1.931 33.664 31.823 -0.150 0.000 1.057 19 V HN 0.713 nan 8.190 nan 0.000 0.438 20 S N 2.500 118.120 115.700 -0.133 0.000 2.756 20 S HA 0.663 5.133 4.470 0.000 0.000 0.303 20 S C -0.898 173.629 174.600 -0.122 0.000 1.135 20 S CA -0.681 57.439 58.200 -0.133 0.000 1.066 20 S CB 0.380 63.529 63.200 -0.085 0.000 1.008 20 S HN 0.788 nan 8.310 nan 0.000 0.482 21 L N 3.476 124.586 121.223 -0.188 0.000 2.334 21 L HA 0.580 4.920 4.340 0.000 0.000 0.277 21 L C 0.536 177.420 176.870 0.023 0.000 1.075 21 L CA -0.644 54.125 54.840 -0.119 0.000 0.804 21 L CB 1.661 43.580 42.059 -0.234 0.000 1.174 21 L HN 0.620 nan 8.230 nan 0.000 0.438 22 S N 1.812 117.610 115.700 0.164 0.000 2.501 22 S HA 0.534 5.004 4.470 0.000 0.000 0.301 22 S C -0.914 173.917 174.600 0.385 0.000 1.096 22 S CA -0.512 57.840 58.200 0.253 0.000 1.063 22 S CB 1.509 64.794 63.200 0.142 0.000 1.042 22 S HN 0.756 nan 8.310 nan 0.000 0.494 23 c N 5.937 124.783 118.600 0.409 0.000 2.620 23 c HA 0.643 5.213 4.570 0.000 0.000 0.356 23 c C -0.896 173.357 174.090 0.271 0.000 1.082 23 c CA -0.532 55.974 56.329 0.295 0.000 1.293 23 c CB -0.242 42.355 42.510 0.146 0.000 1.836 23 c HN 1.059 nan 8.230 nan 0.000 0.453 24 R N 3.937 124.544 120.500 0.177 0.000 2.445 24 R HA 0.735 5.075 4.340 0.000 0.000 0.308 24 R C -0.157 176.219 176.300 0.126 0.000 0.961 24 R CA -0.192 55.998 56.100 0.150 0.000 0.862 24 R CB 1.857 32.212 30.300 0.093 0.000 1.144 24 R HN 0.833 nan 8.270 nan 0.000 0.447 25 A N 1.203 124.113 122.820 0.150 0.000 2.309 25 A HA 0.207 4.527 4.320 0.000 0.000 0.298 25 A C 0.854 178.479 177.584 0.070 0.000 1.165 25 A CA -0.596 51.505 52.037 0.107 0.000 0.821 25 A CB 0.767 19.859 19.000 0.154 0.000 1.102 25 A HN 0.860 nan 8.150 nan 0.000 0.500 26 S N 1.250 116.978 115.700 0.046 0.000 2.803 26 S HA 0.146 4.616 4.470 0.000 0.000 0.226 26 S C 0.314 174.933 174.600 0.033 0.000 0.962 26 S CA 0.546 58.767 58.200 0.034 0.000 0.968 26 S CB -0.445 62.769 63.200 0.024 0.000 0.786 26 S HN 0.866 nan 8.310 nan 0.000 0.527 27 Q N 0.344 120.170 119.800 0.043 0.000 2.599 27 Q HA 0.158 4.498 4.340 0.000 0.000 0.248 27 Q C -1.333 174.704 176.000 0.061 0.000 0.964 27 Q CA -0.211 55.617 55.803 0.042 0.000 1.011 27 Q CB 1.227 29.985 28.738 0.033 0.000 1.592 27 Q HN 0.216 nan 8.270 nan 0.000 0.443 28 S N 3.702 119.436 115.700 0.057 0.000 2.673 28 S HA 0.057 4.527 4.470 0.000 0.000 0.308 28 S C 0.876 175.530 174.600 0.091 0.000 1.246 28 S CA 0.416 58.660 58.200 0.074 0.000 1.077 28 S CB -0.267 62.962 63.200 0.048 0.000 0.814 28 S HN 0.475 nan 8.310 nan 0.000 0.503 29 I N 2.879 123.535 120.570 0.145 0.000 3.833 29 I HA 0.479 4.649 4.170 0.000 0.000 0.328 29 I C 1.144 177.341 176.117 0.133 0.000 1.554 29 I CA -0.289 61.076 61.300 0.109 0.000 1.116 29 I CB -0.571 37.457 38.000 0.048 0.000 1.182 29 I HN 0.828 nan 8.210 nan 0.000 0.459 30 G N 4.096 112.991 108.800 0.159 0.000 2.677 30 G HA2 -0.445 3.515 3.960 0.000 0.000 0.321 30 G HA3 -0.445 3.515 3.960 0.000 0.000 0.321 30 G C 0.569 175.614 174.900 0.242 0.000 1.181 30 G CA 1.023 46.210 45.100 0.146 0.000 0.965 30 G HN 0.764 nan 8.290 nan 0.000 0.548 31 N N 0.860 119.659 118.700 0.165 0.000 2.184 31 N HA 0.091 4.831 4.740 0.000 0.000 0.234 31 N C 0.098 175.649 175.510 0.068 0.000 1.282 31 N CA 0.205 53.370 53.050 0.193 0.000 0.877 31 N CB -0.246 38.330 38.487 0.149 0.000 1.184 31 N HN 0.442 nan 8.380 nan 0.000 0.510 32 N N 1.561 120.252 118.700 -0.015 0.000 3.243 32 N HA 0.054 4.794 4.740 0.000 0.000 0.310 32 N C -0.888 174.247 175.510 -0.624 0.000 1.313 32 N CA 0.056 53.032 53.050 -0.123 0.000 1.204 32 N CB 0.468 38.955 38.487 0.000 0.000 1.483 32 N HN 0.332 nan 8.380 nan 0.000 0.553 33 L N 1.645 122.325 121.223 -0.904 0.000 2.365 33 L HA 0.438 4.778 4.340 0.000 0.000 0.273 33 L C -0.994 175.194 176.870 -1.136 0.000 1.000 33 L CA -0.420 53.741 54.840 -1.132 0.000 0.819 33 L CB 1.597 42.710 42.059 -1.577 0.000 1.284 33 L HN 0.298 nan 8.230 nan 0.000 0.418 34 H N 2.767 121.512 119.070 -0.542 0.000 2.768 34 H HA 0.325 4.881 4.556 -0.000 0.000 0.371 34 H C -1.564 173.486 175.328 -0.464 0.000 1.151 34 H CA -0.400 55.392 56.048 -0.425 0.000 1.165 34 H CB 1.466 30.992 29.762 -0.394 0.000 1.722 34 H HN 0.584 nan 8.280 nan 0.000 0.543 35 W N 1.625 122.853 121.300 -0.119 0.000 2.573 35 W HA 0.460 5.120 4.660 -0.000 0.000 0.326 35 W C -0.773 175.612 176.519 -0.223 0.000 1.049 35 W CA -0.479 56.843 57.345 -0.038 0.000 1.220 35 W CB 1.058 30.541 29.460 0.038 0.000 1.373 35 W HN 0.408 nan 8.180 nan 0.000 0.507 36 Y N 1.122 121.665 120.300 0.406 0.000 2.499 36 Y HA 0.328 4.878 4.550 -0.000 0.000 0.347 36 Y C 0.012 176.010 175.900 0.164 0.000 0.987 36 Y CA -1.291 56.958 58.100 0.247 0.000 1.044 36 Y CB 2.197 40.801 38.460 0.241 0.000 1.245 36 Y HN 0.317 nan 8.280 nan 0.000 0.461 37 Q N 2.039 121.914 119.800 0.125 0.000 2.274 37 Q HA 0.474 4.814 4.340 0.000 0.000 0.260 37 Q C -1.393 174.563 176.000 -0.073 0.000 0.974 37 Q CA -1.016 54.638 55.803 -0.248 0.000 0.876 37 Q CB 1.609 30.175 28.738 -0.287 0.000 1.297 37 Q HN 0.640 nan 8.270 nan 0.000 0.446 38 Q N 2.929 122.638 119.800 -0.152 0.000 2.695 38 Q HA 0.295 4.635 4.340 0.000 0.000 0.246 38 Q C -1.787 174.192 176.000 -0.034 0.000 0.961 38 Q CA -0.265 55.545 55.803 0.013 0.000 0.708 38 Q CB 1.011 29.911 28.738 0.269 0.000 1.282 38 Q HN 0.494 nan 8.270 nan 0.000 0.482 39 K N 1.011 121.392 120.400 -0.031 0.000 2.185 39 K HA 0.420 4.740 4.320 0.000 0.000 0.271 39 K C 0.032 176.613 176.600 -0.032 0.000 1.013 39 K CA -0.284 55.994 56.287 -0.015 0.000 0.943 39 K CB 0.874 33.381 32.500 0.012 0.000 0.998 39 K HN 0.791 nan 8.250 nan 0.000 0.468 40 S N 2.013 117.664 115.700 -0.083 0.000 2.559 40 S HA -0.073 4.397 4.470 0.000 0.000 0.282 40 S C 0.288 174.760 174.600 -0.214 0.000 1.336 40 S CA -0.202 57.845 58.200 -0.254 0.000 1.037 40 S CB 0.088 63.033 63.200 -0.424 0.000 0.853 40 S HN 0.845 nan 8.310 nan 0.000 0.523 41 H N -1.157 117.923 119.070 0.016 0.000 2.884 41 H HA -0.133 4.423 4.556 -0.000 0.000 0.289 41 H C -0.122 175.209 175.328 0.005 0.000 1.142 41 H CA 1.626 57.679 56.048 0.008 0.000 1.158 41 H CB -2.064 27.705 29.762 0.011 0.000 1.325 41 H HN 0.875 nan 8.280 nan 0.000 0.366 42 E N -0.565 119.672 120.200 0.061 0.000 2.446 42 E HA 0.576 4.926 4.350 0.000 0.000 0.276 42 E C -0.403 176.201 176.600 0.008 0.000 0.969 42 E CA -0.781 55.642 56.400 0.039 0.000 0.800 42 E CB 1.932 31.653 29.700 0.035 0.000 1.341 42 E HN 0.043 nan 8.360 nan 0.000 0.460 43 S N 1.459 117.160 115.700 0.001 0.000 2.617 43 S HA 0.433 4.903 4.470 0.000 0.000 0.283 43 S C -2.447 172.146 174.600 -0.011 0.000 1.189 43 S CA -1.235 56.951 58.200 -0.023 0.000 1.036 43 S CB 0.965 64.151 63.200 -0.024 0.000 1.014 43 S HN 0.276 nan 8.310 nan 0.000 0.522 44 P HA 0.067 nan 4.420 nan 0.000 0.264 44 P C -0.486 176.894 177.300 0.134 0.000 1.179 44 P CA 0.150 63.263 63.100 0.022 0.000 0.763 44 P CB 0.387 31.978 31.700 -0.183 0.000 0.806 45 R N 3.088 123.723 120.500 0.226 0.000 2.561 45 R HA 0.430 4.770 4.340 0.000 0.000 0.297 45 R C -1.192 175.223 176.300 0.191 0.000 0.969 45 R CA -1.081 55.120 56.100 0.168 0.000 0.879 45 R CB 0.765 31.082 30.300 0.028 0.000 1.178 45 R HN 0.298 nan 8.270 nan 0.000 0.445 46 L N 6.038 127.294 121.223 0.056 0.000 2.433 46 L HA 0.149 4.489 4.340 0.000 0.000 0.275 46 L C 0.119 176.855 176.870 -0.224 0.000 1.128 46 L CA 0.516 55.167 54.840 -0.315 0.000 0.875 46 L CB 0.668 42.584 42.059 -0.237 0.000 1.171 46 L HN 0.837 nan 8.230 nan 0.000 0.463 47 L N 5.306 126.389 121.223 -0.232 0.000 2.262 47 L HA 0.263 4.603 4.340 0.000 0.000 0.197 47 L C 0.079 176.904 176.870 -0.075 0.000 1.073 47 L CA 0.203 54.942 54.840 -0.167 0.000 0.800 47 L CB 0.071 42.043 42.059 -0.145 0.000 0.987 47 L HN 0.428 nan 8.230 nan 0.000 0.470 48 I N 0.496 121.071 120.570 0.007 0.000 2.569 48 I HA 0.269 4.439 4.170 0.000 0.000 0.290 48 I C -0.519 175.644 176.117 0.078 0.000 1.088 48 I CA -0.429 60.926 61.300 0.092 0.000 1.047 48 I CB 2.015 40.145 38.000 0.217 0.000 1.237 48 I HN 0.042 nan 8.210 nan 0.000 0.421 49 K N 5.549 125.986 120.400 0.061 0.000 2.182 49 K HA 0.397 4.717 4.320 0.000 0.000 0.262 49 K C -1.181 175.525 176.600 0.177 0.000 0.957 49 K CA -0.241 56.081 56.287 0.058 0.000 0.842 49 K CB 0.883 33.324 32.500 -0.099 0.000 1.099 49 K HN 0.377 nan 8.250 nan 0.000 0.438 50 Y N 2.351 122.800 120.300 0.249 0.000 3.018 50 Y HA -0.339 4.211 4.550 0.000 0.000 0.181 50 Y C 0.778 176.691 175.900 0.022 0.000 1.542 50 Y CA 0.988 59.098 58.100 0.016 0.000 0.975 50 Y CB -2.320 36.189 38.460 0.082 0.000 1.379 50 Y HN 0.941 nan 8.280 nan 0.000 0.423 51 A N -1.090 121.785 122.820 0.091 0.000 2.066 51 A HA -0.399 3.921 4.320 0.000 0.000 0.231 51 A C 1.763 179.520 177.584 0.288 0.000 0.465 51 A CA 3.280 55.463 52.037 0.242 0.000 1.110 51 A CB -2.009 17.199 19.000 0.347 0.000 1.434 51 A HN 1.806 nan 8.150 nan 0.000 0.706 52 S N -1.787 114.047 115.700 0.223 0.000 2.820 52 S HA 0.345 4.815 4.470 0.000 0.000 0.265 52 S C 0.167 174.850 174.600 0.139 0.000 1.043 52 S CA 0.558 58.861 58.200 0.170 0.000 1.245 52 S CB 0.007 63.291 63.200 0.140 0.000 1.187 52 S HN 0.739 nan 8.310 nan 0.000 0.673 53 Q N 3.286 123.183 119.800 0.160 0.000 2.289 53 Q HA 0.330 4.670 4.340 0.000 0.000 0.273 53 Q C -0.025 176.034 176.000 0.097 0.000 1.029 53 Q CA -0.024 55.859 55.803 0.133 0.000 0.896 53 Q CB 0.727 29.573 28.738 0.180 0.000 1.182 53 Q HN 0.637 nan 8.270 nan 0.000 0.385 54 S N 2.584 118.328 115.700 0.073 0.000 2.592 54 S HA 0.399 4.869 4.470 0.000 0.000 0.271 54 S C 0.040 174.660 174.600 0.034 0.000 1.326 54 S CA -0.778 57.453 58.200 0.053 0.000 1.024 54 S CB 0.890 64.121 63.200 0.051 0.000 0.921 54 S HN 0.419 nan 8.310 nan 0.000 0.527 55 I N 2.219 122.796 120.570 0.012 0.000 2.330 55 I HA 0.269 4.439 4.170 0.000 0.000 0.289 55 I C 0.792 176.908 176.117 -0.001 0.000 1.001 55 I CA -0.432 60.864 61.300 -0.007 0.000 1.193 55 I CB 0.929 38.904 38.000 -0.042 0.000 1.345 55 I HN 0.803 nan 8.210 nan 0.000 0.461 56 S N 4.411 120.115 115.700 0.006 0.000 2.673 56 S HA 0.244 4.714 4.470 0.000 0.000 0.308 56 S C 1.235 175.837 174.600 0.004 0.000 1.246 56 S CA 1.333 59.539 58.200 0.009 0.000 1.077 56 S CB -0.088 63.118 63.200 0.010 0.000 0.814 56 S HN 1.101 nan 8.310 nan 0.000 0.503 57 G N 4.226 113.033 108.800 0.011 0.000 2.254 57 G HA2 -0.192 3.768 3.960 0.000 0.000 0.225 57 G HA3 -0.192 3.768 3.960 0.000 0.000 0.225 57 G C 0.113 175.019 174.900 0.011 0.000 1.003 57 G CA -0.111 44.995 45.100 0.010 0.000 0.622 57 G HN 0.643 nan 8.290 nan 0.000 0.507 58 I N 2.874 123.445 120.570 0.002 0.000 2.496 58 I HA 0.301 4.471 4.170 0.000 0.000 0.285 58 I C -1.598 174.575 176.117 0.093 0.000 1.080 58 I CA -2.454 58.843 61.300 -0.005 0.000 1.404 58 I CB 0.262 38.220 38.000 -0.070 0.000 1.403 58 I HN -0.067 nan 8.210 nan 0.000 0.539 59 P HA 0.062 nan 4.420 nan 0.000 0.264 59 P C 0.806 178.247 177.300 0.235 0.000 1.183 59 P CA 0.175 63.414 63.100 0.231 0.000 0.763 59 P CB 0.493 32.382 31.700 0.315 0.000 0.807 60 S N 2.561 118.325 115.700 0.106 0.000 2.419 60 S HA -0.217 4.253 4.470 0.000 0.000 0.235 60 S C 1.542 176.150 174.600 0.014 0.000 1.019 60 S CA 1.327 59.563 58.200 0.060 0.000 0.982 60 S CB -0.531 62.683 63.200 0.022 0.000 0.789 60 S HN 0.608 nan 8.310 nan 0.000 0.490 61 R N 0.246 120.709 120.500 -0.062 0.000 2.328 61 R HA 0.051 4.391 4.340 0.000 0.000 0.207 61 R C -0.374 175.720 176.300 -0.343 0.000 1.056 61 R CA 0.564 56.526 56.100 -0.229 0.000 1.016 61 R CB -0.514 29.579 30.300 -0.345 0.000 0.872 61 R HN 0.246 nan 8.270 nan 0.000 0.471 62 F N 1.451 121.366 119.950 -0.057 0.000 2.399 62 F HA 0.405 4.932 4.527 0.000 0.000 0.334 62 F C 0.408 176.166 175.800 -0.071 0.000 1.097 62 F CA -0.273 57.683 58.000 -0.074 0.000 1.076 62 F CB 1.870 40.846 39.000 -0.040 0.000 1.162 62 F HN 0.112 nan 8.300 nan 0.000 0.495 63 S N 0.902 116.652 115.700 0.082 0.000 2.558 63 S HA 0.775 5.245 4.470 0.000 0.000 0.277 63 S C -1.013 173.561 174.600 -0.045 0.000 1.143 63 S CA -0.774 57.440 58.200 0.024 0.000 0.865 63 S CB 1.198 64.398 63.200 -0.001 0.000 1.102 63 S HN 1.030 nan 8.310 nan 0.000 0.454 64 G N 0.499 109.301 108.800 0.004 0.000 2.498 64 G HA2 0.841 4.801 3.960 0.000 0.000 0.312 64 G HA3 0.841 4.801 3.960 0.000 0.000 0.312 64 G C -0.588 174.377 174.900 0.109 0.000 1.230 64 G CA -0.339 44.773 45.100 0.020 0.000 0.968 64 G HN 1.849 nan 8.290 nan 0.000 0.481 65 S N -1.083 114.715 115.700 0.163 0.000 2.643 65 S HA 0.951 5.421 4.470 0.000 0.000 0.270 65 S C -0.042 174.687 174.600 0.214 0.000 1.166 65 S CA 0.223 58.517 58.200 0.156 0.000 0.815 65 S CB 1.577 64.818 63.200 0.067 0.000 1.139 65 S HN 2.682 nan 8.310 nan 0.000 0.472 66 G N -0.003 108.860 108.800 0.106 0.000 2.384 66 G HA2 0.477 4.437 3.960 0.000 0.000 0.668 66 G HA3 0.477 4.437 3.960 0.000 0.000 0.668 66 G C -0.492 174.330 174.900 -0.130 0.000 1.280 66 G CA 0.325 45.373 45.100 -0.088 0.000 0.992 66 G HN 2.584 nan 8.290 nan 0.000 0.512 67 S N -2.133 113.209 115.700 -0.597 0.000 2.656 67 S HA 0.837 5.307 4.470 0.000 0.000 0.265 67 S C 1.347 175.672 174.600 -0.458 0.000 1.110 67 S CA 0.679 58.715 58.200 -0.273 0.000 0.821 67 S CB 0.953 64.129 63.200 -0.041 0.000 1.099 67 S HN 3.118 nan 8.310 nan 0.000 0.471 68 G N 1.262 110.036 108.800 -0.044 0.000 2.686 68 G HA2 -0.377 3.583 3.960 0.000 0.000 0.329 68 G HA3 -0.377 3.583 3.960 0.000 0.000 0.329 68 G C 0.961 175.871 174.900 0.017 0.000 1.187 68 G CA 1.618 46.715 45.100 -0.006 0.000 0.965 68 G HN 1.831 nan 8.290 nan 0.000 0.549 69 T N 1.141 115.628 114.554 -0.111 0.000 3.014 69 T HA 0.289 4.639 4.350 0.000 0.000 0.250 69 T C -0.140 174.492 174.700 -0.115 0.000 1.060 69 T CA 1.132 63.221 62.100 -0.018 0.000 1.040 69 T CB -0.145 68.722 68.868 -0.001 0.000 0.971 69 T HN 0.505 nan 8.240 nan 0.000 0.497 70 D N 0.749 120.885 120.400 -0.441 0.000 2.502 70 D HA 0.430 5.070 4.640 0.000 0.000 0.249 70 D C -1.177 174.718 176.300 -0.676 0.000 1.092 70 D CA -0.251 53.547 54.000 -0.337 0.000 0.839 70 D CB 1.567 42.267 40.800 -0.167 0.000 1.264 70 D HN 0.191 nan 8.370 nan 0.000 0.511 71 F N 0.091 120.124 119.950 0.138 0.000 2.576 71 F HA 0.460 4.987 4.527 -0.000 0.000 0.313 71 F C 0.408 176.409 175.800 0.336 0.000 1.078 71 F CA -0.601 57.539 58.000 0.234 0.000 0.921 71 F CB 2.396 41.553 39.000 0.263 0.000 1.232 71 F HN -0.068 nan 8.300 nan 0.000 0.459 72 T N 2.898 117.713 114.554 0.434 0.000 2.886 72 T HA 0.571 4.921 4.350 0.000 0.000 0.292 72 T C -1.630 172.997 174.700 -0.122 0.000 1.012 72 T CA -0.503 61.699 62.100 0.170 0.000 0.982 72 T CB 1.908 70.805 68.868 0.048 0.000 1.018 72 T HN 0.485 nan 8.240 nan 0.000 0.451 73 L N 2.535 123.414 121.223 -0.573 0.000 2.313 73 L HA 0.755 5.095 4.340 0.000 0.000 0.283 73 L C -0.638 175.967 176.870 -0.441 0.000 1.013 73 L CA 0.029 54.366 54.840 -0.839 0.000 0.816 73 L CB 1.605 42.691 42.059 -1.620 0.000 1.236 73 L HN 0.609 nan 8.230 nan 0.000 0.419 74 S N 6.272 121.800 115.700 -0.286 0.000 2.478 74 S HA 0.651 5.121 4.470 0.000 0.000 0.312 74 S C -0.422 174.030 174.600 -0.247 0.000 1.094 74 S CA -0.346 57.719 58.200 -0.224 0.000 1.081 74 S CB 0.953 64.062 63.200 -0.152 0.000 1.007 74 S HN 0.513 nan 8.310 nan 0.000 0.475 75 I N 3.456 123.839 120.570 -0.312 0.000 2.405 75 I HA 0.277 4.447 4.170 0.000 0.000 0.280 75 I C -0.240 175.663 176.117 -0.356 0.000 1.027 75 I CA -0.424 60.599 61.300 -0.462 0.000 1.161 75 I CB 0.843 38.529 38.000 -0.523 0.000 1.300 75 I HN 0.542 nan 8.210 nan 0.000 0.463 76 N N 4.081 122.588 118.700 -0.323 0.000 2.499 76 N HA 0.189 4.929 4.740 0.000 0.000 0.281 76 N C -0.056 175.316 175.510 -0.231 0.000 1.098 76 N CA -0.281 52.635 53.050 -0.225 0.000 0.979 76 N CB 0.936 39.322 38.487 -0.168 0.000 1.121 76 N HN 0.521 nan 8.380 nan 0.000 0.466 77 S N 0.156 115.752 115.700 -0.173 0.000 3.697 77 S HA -0.144 4.326 4.470 0.000 0.000 0.388 77 S C 0.288 174.768 174.600 -0.201 0.000 0.941 77 S CA 0.127 58.236 58.200 -0.151 0.000 1.247 77 S CB -1.572 61.553 63.200 -0.125 0.000 0.904 77 S HN 0.576 nan 8.310 nan 0.000 0.518 78 V N -0.652 119.125 119.914 -0.228 0.000 2.928 78 V HA 0.317 4.437 4.120 0.000 0.000 0.307 78 V C 0.569 176.497 176.094 -0.275 0.000 1.105 78 V CA 0.185 62.303 62.300 -0.302 0.000 1.223 78 V CB 0.756 32.394 31.823 -0.309 0.000 0.930 78 V HN 0.510 nan 8.190 nan 0.000 0.499 79 E N 2.524 122.532 120.200 -0.319 0.000 2.264 79 E HA 0.382 4.732 4.350 0.000 0.000 0.260 79 E C 1.094 177.478 176.600 -0.360 0.000 0.961 79 E CA -0.158 56.101 56.400 -0.235 0.000 0.834 79 E CB 1.738 31.361 29.700 -0.129 0.000 1.230 79 E HN 0.817 nan 8.360 nan 0.000 0.412 80 T N 0.156 114.634 114.554 -0.126 0.000 2.778 80 T HA -0.248 4.102 4.350 0.000 0.000 0.269 80 T C 1.255 175.976 174.700 0.034 0.000 1.050 80 T CA 1.885 64.013 62.100 0.047 0.000 1.137 80 T CB -0.237 68.712 68.868 0.135 0.000 0.860 80 T HN 0.637 nan 8.240 nan 0.000 0.468 81 E N 0.598 120.777 120.200 -0.035 0.000 2.465 81 E HA 0.082 4.432 4.350 0.000 0.000 0.195 81 E C 0.431 177.041 176.600 0.016 0.000 1.028 81 E CA -0.114 56.308 56.400 0.037 0.000 0.899 81 E CB 0.145 29.881 29.700 0.060 0.000 1.032 81 E HN 0.194 nan 8.360 nan 0.000 0.468 82 D N 0.431 120.743 120.400 -0.147 0.000 2.339 82 D HA 0.051 4.691 4.640 0.000 0.000 0.217 82 D C -0.480 175.881 176.300 0.101 0.000 1.050 82 D CA 0.113 54.132 54.000 0.031 0.000 0.856 82 D CB 0.033 40.795 40.800 -0.063 0.000 0.922 82 D HN 0.153 nan 8.370 nan 0.000 0.518 83 F N 1.046 121.108 119.950 0.186 0.000 2.504 83 F HA 0.464 4.992 4.527 0.000 0.000 0.369 83 F C 1.526 177.404 175.800 0.130 0.000 1.082 83 F CA 0.090 58.188 58.000 0.164 0.000 1.216 83 F CB 0.886 39.940 39.000 0.090 0.000 1.108 83 F HN -0.077 nan 8.300 nan 0.000 0.554 84 G N 2.605 111.615 108.800 0.350 0.000 2.367 84 G HA2 0.252 4.212 3.960 0.000 0.000 0.272 84 G HA3 0.252 4.212 3.960 0.000 0.000 0.272 84 G C -1.392 173.550 174.900 0.071 0.000 1.271 84 G CA -1.161 44.015 45.100 0.127 0.000 0.893 84 G HN 0.185 nan 8.290 nan 0.000 0.485 85 M N -0.012 119.529 119.600 -0.097 0.000 2.288 85 M HA 0.588 5.068 4.480 0.000 0.000 0.334 85 M C -1.207 174.825 176.300 -0.448 0.000 1.150 85 M CA -0.367 54.802 55.300 -0.218 0.000 1.118 85 M CB 0.677 33.141 32.600 -0.227 0.000 1.501 85 M HN 0.484 nan 8.290 nan 0.000 0.462 86 Y N 1.585 121.698 120.300 -0.312 0.000 2.331 86 Y HA 0.506 5.056 4.550 -0.000 0.000 0.326 86 Y C -1.072 174.743 175.900 -0.142 0.000 1.020 86 Y CA -0.479 57.597 58.100 -0.040 0.000 1.136 86 Y CB 1.370 39.895 38.460 0.109 0.000 1.157 86 Y HN 0.442 nan 8.280 nan 0.000 0.444 87 F N 2.405 122.600 119.950 0.408 0.000 2.532 87 F HA 0.673 5.200 4.527 -0.000 0.000 0.321 87 F C 0.094 176.046 175.800 0.253 0.000 1.089 87 F CA -1.220 56.968 58.000 0.313 0.000 0.926 87 F CB 1.303 40.442 39.000 0.232 0.000 1.168 87 F HN 0.518 nan 8.300 nan 0.000 0.459 88 c N 1.414 120.080 118.600 0.109 0.000 2.470 88 c HA 0.867 5.437 4.570 0.000 0.000 0.341 88 c C -0.752 173.235 174.090 -0.171 0.000 1.190 88 c CA -0.609 55.427 56.329 -0.489 0.000 1.904 88 c CB 1.536 43.320 42.510 -1.210 0.000 2.354 88 c HN 0.893 nan 8.230 nan 0.000 0.509 89 Q N 1.393 120.998 119.800 -0.324 0.000 2.309 89 Q HA 0.454 4.794 4.340 0.000 0.000 0.273 89 Q C -1.653 174.084 176.000 -0.439 0.000 1.040 89 Q CA -0.063 55.506 55.803 -0.390 0.000 0.834 89 Q CB 2.289 30.726 28.738 -0.502 0.000 1.345 89 Q HN 0.963 nan 8.270 nan 0.000 0.414 90 Q N 0.900 120.456 119.800 -0.406 0.000 2.271 90 Q HA 0.446 4.786 4.340 0.000 0.000 0.258 90 Q C -0.344 175.475 176.000 -0.303 0.000 0.936 90 Q CA -0.251 55.337 55.803 -0.358 0.000 0.909 90 Q CB 1.770 30.361 28.738 -0.244 0.000 1.253 90 Q HN 0.543 nan 8.270 nan 0.000 0.440 91 S N 1.210 116.728 115.700 -0.304 0.000 2.602 91 S HA 0.117 4.587 4.470 0.000 0.000 0.240 91 S C 0.681 175.259 174.600 -0.036 0.000 0.992 91 S CA -0.059 57.869 58.200 -0.452 0.000 0.971 91 S CB -0.156 62.775 63.200 -0.447 0.000 0.855 91 S HN 0.674 nan 8.310 nan 0.000 0.481 92 N N 2.198 120.905 118.700 0.013 0.000 2.080 92 N HA 0.034 4.774 4.740 0.000 0.000 0.189 92 N C -0.043 175.571 175.510 0.173 0.000 1.036 92 N CA 1.160 54.263 53.050 0.087 0.000 0.846 92 N CB 0.129 38.638 38.487 0.037 0.000 1.015 92 N HN 0.372 nan 8.380 nan 0.000 0.423 93 S N -1.263 114.550 115.700 0.189 0.000 2.568 93 S HA 0.267 4.737 4.470 0.000 0.000 0.293 93 S C -1.555 173.214 174.600 0.282 0.000 1.089 93 S CA -0.798 57.526 58.200 0.207 0.000 0.945 93 S CB 1.494 64.758 63.200 0.106 0.000 1.077 93 S HN 0.279 nan 8.310 nan 0.000 0.485 94 W N 5.035 126.363 121.300 0.047 0.000 2.365 94 W HA 0.383 5.043 4.660 0.000 0.000 0.316 94 W C -2.471 174.020 176.519 -0.046 0.000 1.164 94 W CA -1.967 55.334 57.345 -0.074 0.000 1.204 94 W CB 0.778 30.143 29.460 -0.158 0.000 1.213 94 W HN 0.446 nan 8.180 nan 0.000 0.539 95 P HA 0.073 nan 4.420 nan 0.000 0.276 95 P C -0.897 175.984 177.300 -0.698 0.000 1.235 95 P CA 0.087 62.212 63.100 -1.624 0.000 0.772 95 P CB 0.689 31.657 31.700 -1.220 0.000 0.871 96 Y N 1.331 121.256 120.300 -0.625 0.000 2.788 96 Y HA 0.166 4.715 4.550 -0.000 0.000 0.341 96 Y C 1.652 177.332 175.900 -0.367 0.000 1.258 96 Y CA 0.057 57.986 58.100 -0.284 0.000 1.503 96 Y CB -0.349 38.033 38.460 -0.129 0.000 1.325 96 Y HN 0.413 nan 8.280 nan 0.000 0.614 97 T N -0.273 114.162 114.554 -0.198 0.000 2.896 97 T HA 0.773 5.123 4.350 0.000 0.000 0.297 97 T C -1.022 173.458 174.700 -0.367 0.000 1.108 97 T CA -0.980 60.995 62.100 -0.208 0.000 1.004 97 T CB 1.498 70.302 68.868 -0.106 0.000 1.159 97 T HN 0.204 nan 8.240 nan 0.000 0.499 98 F N 0.132 120.042 119.950 -0.066 0.000 2.523 98 F HA 0.717 5.244 4.527 0.000 0.000 0.329 98 F C 1.260 177.060 175.800 0.001 0.000 1.061 98 F CA -0.550 57.419 58.000 -0.053 0.000 0.967 98 F CB 1.574 40.504 39.000 -0.117 0.000 1.218 98 F HN 1.002 nan 8.300 nan 0.000 0.480 99 G N -0.092 108.869 108.800 0.268 0.000 2.616 99 G HA2 0.385 4.345 3.960 0.000 0.000 0.268 99 G HA3 0.385 4.345 3.960 0.000 0.000 0.268 99 G C 0.937 176.025 174.900 0.313 0.000 1.213 99 G CA -0.237 44.989 45.100 0.212 0.000 0.926 99 G HN 0.907 nan 8.290 nan 0.000 0.523 100 G N -1.257 107.677 108.800 0.224 0.000 2.484 100 G HA2 0.441 4.401 3.960 0.000 0.000 0.218 100 G HA3 0.441 4.401 3.960 0.000 0.000 0.218 100 G C 1.001 176.058 174.900 0.261 0.000 1.130 100 G CA 1.011 46.243 45.100 0.220 0.000 0.784 100 G HN 2.029 nan 8.290 nan 0.000 0.543 101 G N -2.020 106.886 108.800 0.176 0.000 2.712 101 G HA2 0.168 4.128 3.960 0.000 0.000 0.686 101 G HA3 0.168 4.128 3.960 0.000 0.000 0.686 101 G C -0.607 174.246 174.900 -0.078 0.000 1.181 101 G CA -0.347 44.655 45.100 -0.162 0.000 0.762 101 G HN 0.578 nan 8.290 nan 0.000 0.641 102 T N 1.956 116.468 114.554 -0.069 0.000 2.815 102 T HA 0.498 4.848 4.350 0.000 0.000 0.289 102 T C 0.316 175.045 174.700 0.048 0.000 1.000 102 T CA -0.560 61.561 62.100 0.035 0.000 0.958 102 T CB 1.477 70.408 68.868 0.104 0.000 0.944 102 T HN 0.706 nan 8.240 nan 0.000 0.442 103 K N 4.073 124.495 120.400 0.036 0.000 2.273 103 K HA 0.359 4.679 4.320 0.000 0.000 0.287 103 K C -0.482 176.192 176.600 0.123 0.000 1.089 103 K CA -0.731 55.598 56.287 0.070 0.000 0.909 103 K CB 0.245 32.762 32.500 0.028 0.000 1.123 103 K HN 0.342 nan 8.250 nan 0.000 0.473 104 L N 5.425 126.791 121.223 0.239 0.000 2.290 104 L HA 0.274 4.614 4.340 0.000 0.000 0.284 104 L C -0.717 176.358 176.870 0.343 0.000 1.078 104 L CA 0.524 55.526 54.840 0.270 0.000 0.815 104 L CB 0.604 42.844 42.059 0.302 0.000 1.162 104 L HN 0.808 nan 8.230 nan 0.000 0.435 105 E N 3.997 124.314 120.200 0.195 0.000 2.429 105 E HA 0.388 4.738 4.350 0.000 0.000 0.276 105 E C -0.897 175.369 176.600 -0.556 0.000 0.953 105 E CA -1.059 55.221 56.400 -0.199 0.000 0.787 105 E CB 1.578 31.185 29.700 -0.156 0.000 1.307 105 E HN 0.559 nan 8.360 nan 0.000 0.458 106 I N 1.571 121.435 120.570 -1.177 0.000 2.692 106 I HA 0.039 4.209 4.170 0.000 0.000 0.284 106 I C 0.578 176.531 176.117 -0.274 0.000 1.159 106 I CA -0.095 60.739 61.300 -0.777 0.000 1.423 106 I CB 0.581 38.165 38.000 -0.692 0.000 1.380 106 I HN 0.606 nan 8.210 nan 0.000 0.580 107 K N 0.000 120.333 120.400 -0.111 0.000 2.780 107 K HA 0.000 4.320 4.320 0.000 0.000 0.191 107 K CA 0.000 56.253 56.287 -0.056 0.000 0.838 107 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543