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 2z0r_1_H DATA FIRST_RESID 5 DATA SEQUENCE LSGTWYVLEG DPGEHLVVEA LGERLSGIWT SRELAEAFLA HHPHLGXRVS DATA SEQUENCE ALESRALKEA YLRALGXLQV EAVXVDYRPG THRAQVARVK DLLEEVR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 177.078 176.870 0.346 0.000 1.165 5 L CA 0.000 54.932 54.840 0.153 0.000 0.813 5 L CB 0.000 42.073 42.059 0.023 0.000 0.961 6 S N -2.386 113.451 115.700 0.230 0.000 2.524 6 S HA 0.554 5.024 4.470 -0.000 0.000 0.215 6 S C 0.995 175.664 174.600 0.116 0.000 0.986 6 S CA 0.187 58.493 58.200 0.177 0.000 0.911 6 S CB 0.526 63.785 63.200 0.097 0.000 0.805 6 S HN 0.376 nan 8.310 nan 0.000 0.501 7 G N 1.202 110.097 108.800 0.157 0.000 2.574 7 G HA2 0.470 4.430 3.960 -0.000 0.000 0.248 7 G HA3 0.470 4.430 3.960 -0.000 0.000 0.248 7 G C -0.502 174.438 174.900 0.067 0.000 1.422 7 G CA -0.592 44.564 45.100 0.094 0.000 1.051 7 G HN 0.225 nan 8.290 nan 0.000 0.560 8 T N 0.950 115.515 114.554 0.019 0.000 2.928 8 T HA 0.145 4.495 4.350 -0.000 0.000 0.305 8 T C -0.771 173.885 174.700 -0.073 0.000 1.035 8 T CA 0.486 62.496 62.100 -0.151 0.000 1.145 8 T CB 0.212 68.929 68.868 -0.253 0.000 0.963 8 T HN 0.249 nan 8.240 nan 0.000 0.545 9 W N 2.644 123.695 121.300 -0.415 0.000 2.449 9 W HA 0.499 5.159 4.660 -0.000 0.000 0.331 9 W C -0.682 175.489 176.519 -0.579 0.000 1.119 9 W CA -1.394 55.748 57.345 -0.338 0.000 1.240 9 W CB 0.160 29.473 29.460 -0.245 0.000 1.251 9 W HN 0.565 nan 8.180 nan 0.000 0.576 10 Y N 1.518 121.941 120.300 0.205 0.000 2.376 10 Y HA 0.516 5.066 4.550 -0.000 0.000 0.340 10 Y C 0.357 176.349 175.900 0.153 0.000 0.965 10 Y CA -1.149 57.036 58.100 0.143 0.000 1.078 10 Y CB 1.536 40.087 38.460 0.153 0.000 1.193 10 Y HN 0.212 nan 8.280 nan 0.000 0.452 11 V N 1.044 121.060 119.914 0.171 0.000 3.160 11 V HA 0.706 4.826 4.120 -0.000 0.000 0.310 11 V C -1.259 174.935 176.094 0.168 0.000 1.181 11 V CA -1.357 61.026 62.300 0.140 0.000 1.047 11 V CB 2.195 33.896 31.823 -0.204 0.000 1.068 11 V HN 0.642 nan 8.190 nan 0.000 0.441 12 L N 1.974 123.330 121.223 0.222 0.000 2.331 12 L HA 0.875 5.215 4.340 -0.000 0.000 0.275 12 L C -0.277 176.761 176.870 0.280 0.000 1.022 12 L CA -0.226 54.736 54.840 0.203 0.000 0.812 12 L CB 1.662 43.846 42.059 0.209 0.000 1.257 12 L HN 1.077 nan 8.230 nan 0.000 0.435 13 E N 1.188 121.524 120.200 0.227 0.000 2.431 13 E HA 0.480 4.829 4.350 -0.000 0.000 0.287 13 E C -1.164 175.507 176.600 0.119 0.000 1.032 13 E CA -0.841 55.693 56.400 0.225 0.000 0.839 13 E CB 1.091 30.977 29.700 0.310 0.000 1.218 13 E HN 0.546 nan 8.360 nan 0.000 0.424 14 G N 1.380 110.226 108.800 0.077 0.000 2.695 14 G HA2 0.254 4.214 3.960 -0.000 0.000 0.213 14 G HA3 0.254 4.214 3.960 -0.000 0.000 0.213 14 G C -0.343 174.574 174.900 0.028 0.000 1.406 14 G CA -0.511 44.621 45.100 0.053 0.000 1.049 14 G HN 0.598 nan 8.290 nan 0.000 0.573 15 D N 1.321 121.734 120.400 0.022 0.000 2.563 15 D HA 0.106 4.746 4.640 -0.000 0.000 0.229 15 D C -2.038 174.258 176.300 -0.006 0.000 1.159 15 D CA 0.005 54.012 54.000 0.011 0.000 0.869 15 D CB -0.029 40.777 40.800 0.011 0.000 1.203 15 D HN -0.070 nan 8.370 nan 0.000 0.478 16 P HA -0.107 nan 4.420 nan 0.000 0.240 16 P C 0.802 178.075 177.300 -0.044 0.000 1.079 16 P CA 1.629 64.720 63.100 -0.016 0.000 0.839 16 P CB -0.182 31.516 31.700 -0.004 0.000 0.750 17 G N 2.263 111.006 108.800 -0.095 0.000 2.238 17 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.217 17 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.217 17 G C -0.122 174.634 174.900 -0.240 0.000 0.996 17 G CA -0.038 44.973 45.100 -0.149 0.000 0.632 17 G HN 0.633 nan 8.290 nan 0.000 0.503 18 E N 1.404 121.489 120.200 -0.191 0.000 2.134 18 E HA 0.654 5.004 4.350 -0.000 0.000 0.278 18 E C -0.434 176.092 176.600 -0.124 0.000 0.959 18 E CA -0.956 55.363 56.400 -0.136 0.000 0.783 18 E CB 1.366 31.050 29.700 -0.028 0.000 1.095 18 E HN 0.409 nan 8.360 nan 0.000 0.399 19 H N 1.840 120.968 119.070 0.097 0.000 2.760 19 H HA 0.409 4.965 4.556 -0.000 0.000 0.301 19 H C -0.612 174.787 175.328 0.119 0.000 1.498 19 H CA -0.943 55.186 56.048 0.136 0.000 1.525 19 H CB 1.041 30.904 29.762 0.170 0.000 1.771 19 H HN 0.422 nan 8.280 nan 0.000 0.827 20 L N 1.042 122.446 121.223 0.302 0.000 2.296 20 L HA 0.395 4.735 4.340 -0.000 0.000 0.286 20 L C -1.109 175.842 176.870 0.134 0.000 1.023 20 L CA -0.376 54.582 54.840 0.196 0.000 0.812 20 L CB 0.935 43.121 42.059 0.210 0.000 1.223 20 L HN 0.208 nan 8.230 nan 0.000 0.421 21 V N 5.671 125.640 119.914 0.092 0.000 2.638 21 V HA 0.622 4.742 4.120 -0.000 0.000 0.306 21 V C -0.775 175.336 176.094 0.028 0.000 1.052 21 V CA -0.679 61.648 62.300 0.044 0.000 0.885 21 V CB 2.003 33.849 31.823 0.039 0.000 0.999 21 V HN 0.592 nan 8.190 nan 0.000 0.424 22 V N 4.009 123.919 119.914 -0.006 0.000 2.914 22 V HA 0.641 4.761 4.120 -0.000 0.000 0.314 22 V C -0.639 175.439 176.094 -0.027 0.000 1.084 22 V CA -0.320 61.972 62.300 -0.012 0.000 0.963 22 V CB 2.386 34.187 31.823 -0.038 0.000 1.025 22 V HN 0.981 nan 8.190 nan 0.000 0.432 23 E N 4.767 124.957 120.200 -0.016 0.000 2.121 23 E HA 0.701 5.051 4.350 -0.000 0.000 0.255 23 E C -0.553 176.034 176.600 -0.022 0.000 0.906 23 E CA -0.276 56.112 56.400 -0.019 0.000 0.745 23 E CB 1.643 31.338 29.700 -0.007 0.000 1.155 23 E HN 0.920 nan 8.360 nan 0.000 0.424 24 A N 2.230 125.028 122.820 -0.036 0.000 2.594 24 A HA 0.561 4.881 4.320 -0.000 0.000 0.291 24 A C -0.047 177.515 177.584 -0.037 0.000 1.105 24 A CA -0.747 51.269 52.037 -0.034 0.000 0.694 24 A CB 0.737 19.709 19.000 -0.047 0.000 1.291 24 A HN 0.643 nan 8.150 nan 0.000 0.410 25 L N -0.190 121.017 121.223 -0.026 0.000 3.843 25 L HA -0.273 4.067 4.340 -0.000 0.000 0.411 25 L C 1.220 178.076 176.870 -0.024 0.000 1.205 25 L CA 0.714 55.539 54.840 -0.024 0.000 0.945 25 L CB -2.029 40.011 42.059 -0.032 0.000 1.929 25 L HN 2.388 nan 8.230 nan 0.000 0.934 26 G N -0.682 108.106 108.800 -0.020 0.000 2.198 26 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.260 26 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.260 26 G C 0.099 174.986 174.900 -0.022 0.000 1.025 26 G CA 0.998 46.087 45.100 -0.018 0.000 0.769 26 G HN 0.651 nan 8.290 nan 0.000 0.507 27 E N -1.865 118.318 120.200 -0.028 0.000 2.449 27 E HA 0.447 4.796 4.350 -0.000 0.000 0.278 27 E C -0.404 176.175 176.600 -0.036 0.000 1.059 27 E CA -1.168 55.212 56.400 -0.032 0.000 0.854 27 E CB 1.192 30.868 29.700 -0.040 0.000 1.465 27 E HN 0.194 nan 8.360 nan 0.000 0.462 28 R N 1.270 121.748 120.500 -0.037 0.000 2.198 28 R HA 0.442 4.782 4.340 -0.000 0.000 0.339 28 R C -0.664 175.604 176.300 -0.054 0.000 1.020 28 R CA -0.198 55.880 56.100 -0.037 0.000 0.864 28 R CB 0.374 30.657 30.300 -0.028 0.000 1.105 28 R HN 0.229 nan 8.270 nan 0.000 0.463 29 L N 0.829 122.013 121.223 -0.066 0.000 2.330 29 L HA 0.577 4.917 4.340 -0.000 0.000 0.271 29 L C 0.247 177.063 176.870 -0.091 0.000 1.013 29 L CA -0.686 54.097 54.840 -0.096 0.000 0.816 29 L CB 1.978 43.959 42.059 -0.131 0.000 1.287 29 L HN 0.493 nan 8.230 nan 0.000 0.435 30 S N -0.255 115.379 115.700 -0.110 0.000 2.745 30 S HA 0.897 5.367 4.470 -0.000 0.000 0.306 30 S C -0.714 173.781 174.600 -0.176 0.000 1.137 30 S CA -0.331 57.823 58.200 -0.077 0.000 0.900 30 S CB 2.042 65.226 63.200 -0.027 0.000 1.176 30 S HN 0.783 nan 8.310 nan 0.000 0.520 31 G N 0.891 109.589 108.800 -0.171 0.000 2.617 31 G HA2 0.699 4.658 3.960 -0.000 0.000 0.306 31 G HA3 0.699 4.658 3.960 -0.000 0.000 0.306 31 G C -1.609 173.019 174.900 -0.454 0.000 1.360 31 G CA -0.513 44.279 45.100 -0.512 0.000 0.983 31 G HN 0.674 nan 8.290 nan 0.000 0.496 32 I N 1.584 121.765 120.570 -0.648 0.000 2.466 32 I HA 0.428 4.598 4.170 -0.000 0.000 0.289 32 I C -0.647 175.184 176.117 -0.477 0.000 1.026 32 I CA -0.788 60.256 61.300 -0.426 0.000 1.078 32 I CB 2.126 39.791 38.000 -0.558 0.000 1.249 32 I HN 0.317 nan 8.210 nan 0.000 0.429 33 W N 3.660 124.920 121.300 -0.067 0.000 2.627 33 W HA 0.249 4.909 4.660 0.000 0.000 0.339 33 W C 1.006 177.619 176.519 0.156 0.000 1.058 33 W CA -0.585 56.770 57.345 0.018 0.000 1.223 33 W CB 2.151 31.632 29.460 0.035 0.000 1.389 33 W HN 0.540 nan 8.180 nan 0.000 0.541 34 T N -1.826 112.920 114.554 0.320 0.000 3.107 34 T HA 0.157 4.507 4.350 -0.000 0.000 0.249 34 T C 0.362 175.297 174.700 0.392 0.000 1.096 34 T CA 0.146 62.447 62.100 0.334 0.000 1.012 34 T CB 0.115 69.090 68.868 0.177 0.000 0.977 34 T HN 0.146 nan 8.240 nan 0.000 0.527 35 S N 0.151 115.964 115.700 0.188 0.000 2.564 35 S HA 0.506 4.976 4.470 -0.000 0.000 0.274 35 S C 0.527 174.619 174.600 -0.847 0.000 1.124 35 S CA -1.093 56.945 58.200 -0.271 0.000 0.869 35 S CB 2.687 65.832 63.200 -0.091 0.000 1.105 35 S HN 0.279 nan 8.310 nan 0.000 0.472 36 R N 1.516 121.249 120.500 -1.278 0.000 2.092 36 R HA -0.049 4.291 4.340 -0.000 0.000 0.231 36 R C 1.873 177.931 176.300 -0.403 0.000 1.119 36 R CA 1.803 57.355 56.100 -0.914 0.000 0.970 36 R CB -0.177 29.784 30.300 -0.564 0.000 0.864 36 R HN 0.851 nan 8.270 nan 0.000 0.440 37 E N 0.648 120.674 120.200 -0.290 0.000 2.077 37 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 37 E C 2.000 178.512 176.600 -0.145 0.000 0.989 37 E CA 1.369 57.669 56.400 -0.167 0.000 0.800 37 E CB -0.096 29.541 29.700 -0.106 0.000 0.746 37 E HN 0.430 nan 8.360 nan 0.000 0.452 38 L N 0.309 121.461 121.223 -0.119 0.000 2.046 38 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 38 L C 2.708 179.400 176.870 -0.296 0.000 1.077 38 L CA 1.123 55.941 54.840 -0.036 0.000 0.747 38 L CB -0.512 41.652 42.059 0.174 0.000 0.896 38 L HN 0.255 nan 8.230 nan 0.000 0.432 39 A N -0.341 122.172 122.820 -0.512 0.000 1.897 39 A HA -0.182 4.138 4.320 -0.000 0.000 0.215 39 A C 2.150 179.409 177.584 -0.542 0.000 1.181 39 A CA 1.303 52.733 52.037 -1.013 0.000 0.620 39 A CB -0.354 18.315 19.000 -0.551 0.000 0.821 39 A HN 0.399 nan 8.150 nan 0.000 0.443 40 E N -0.326 119.694 120.200 -0.300 0.000 2.204 40 E HA -0.056 4.294 4.350 -0.000 0.000 0.194 40 E C 2.217 178.732 176.600 -0.142 0.000 0.989 40 E CA 0.685 56.977 56.400 -0.181 0.000 0.824 40 E CB -0.195 29.420 29.700 -0.142 0.000 0.756 40 E HN 0.625 nan 8.360 nan 0.000 0.477 41 A N 0.788 123.531 122.820 -0.129 0.000 1.898 41 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 41 A C 1.918 179.515 177.584 0.021 0.000 1.181 41 A CA 0.952 52.950 52.037 -0.065 0.000 0.620 41 A CB -0.613 18.381 19.000 -0.011 0.000 0.819 41 A HN 0.359 nan 8.150 nan 0.000 0.442 42 F N 0.147 120.017 119.950 -0.134 0.000 2.113 42 F HA -0.105 4.422 4.527 -0.000 0.000 0.297 42 F C 1.830 177.672 175.800 0.070 0.000 1.103 42 F CA 1.682 59.691 58.000 0.016 0.000 1.248 42 F CB -0.254 38.622 39.000 -0.207 0.000 0.999 42 F HN 0.200 nan 8.300 nan 0.000 0.475 43 L N 1.083 122.295 121.223 -0.018 0.000 2.083 43 L HA -0.035 4.305 4.340 -0.000 0.000 0.209 43 L C 2.367 179.183 176.870 -0.091 0.000 1.083 43 L CA 2.027 56.837 54.840 -0.051 0.000 0.752 43 L CB -1.414 40.621 42.059 -0.039 0.000 0.899 43 L HN 0.180 nan 8.230 nan 0.000 0.433 44 A N -1.807 120.943 122.820 -0.117 0.000 2.019 44 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 44 A C 2.078 179.547 177.584 -0.192 0.000 1.164 44 A CA 1.794 53.733 52.037 -0.164 0.000 0.644 44 A CB -0.967 17.911 19.000 -0.203 0.000 0.805 44 A HN 0.720 nan 8.150 nan 0.000 0.449 45 H N -2.503 116.464 119.070 -0.173 0.000 2.544 45 H HA 0.073 4.629 4.556 -0.000 0.000 0.269 45 H C -0.154 174.907 175.328 -0.445 0.000 0.970 45 H CA 0.453 56.347 56.048 -0.256 0.000 1.219 45 H CB 0.189 29.817 29.762 -0.223 0.000 1.421 45 H HN 0.597 nan 8.280 nan 0.000 0.555 46 H N -0.040 118.884 119.070 -0.242 0.000 2.418 46 H HA 0.242 4.798 4.556 -0.000 0.000 0.238 46 H C -2.405 172.839 175.328 -0.141 0.000 1.403 46 H CA -1.989 53.930 56.048 -0.216 0.000 1.419 46 H CB 0.560 30.116 29.762 -0.343 0.000 1.463 46 H HN 0.247 nan 8.280 nan 0.000 0.515 47 P HA 0.165 nan 4.420 nan 0.000 0.278 47 P C -0.167 177.060 177.300 -0.121 0.000 1.266 47 P CA -0.384 62.587 63.100 -0.215 0.000 0.807 47 P CB 0.760 32.213 31.700 -0.411 0.000 1.094 48 H N -1.128 117.953 119.070 0.018 0.000 2.936 48 H HA -0.107 4.449 4.556 -0.000 0.000 0.276 48 H C 0.103 175.454 175.328 0.038 0.000 1.216 48 H CA 0.438 56.499 56.048 0.022 0.000 1.132 48 H CB -2.100 27.670 29.762 0.013 0.000 1.303 48 H HN 0.337 nan 8.280 nan 0.000 0.370 49 L N -0.593 120.707 121.223 0.128 0.000 2.906 49 L HA 0.332 4.672 4.340 -0.000 0.000 0.255 49 L C 1.564 178.491 176.870 0.095 0.000 1.166 49 L CA 0.366 55.276 54.840 0.116 0.000 0.977 49 L CB 0.727 42.863 42.059 0.128 0.000 1.313 49 L HN 0.488 nan 8.230 nan 0.000 0.549 53 V N 2.366 122.309 119.914 0.048 0.000 2.498 53 V HA 0.441 4.561 4.120 -0.000 0.000 0.279 53 V C -0.102 176.055 176.094 0.105 0.000 1.048 53 V CA -0.122 62.218 62.300 0.067 0.000 0.967 53 V CB 1.506 33.345 31.823 0.028 0.000 0.988 53 V HN 0.698 nan 8.190 nan 0.000 0.473 54 S N 2.640 118.417 115.700 0.129 0.000 2.566 54 S HA 0.820 5.290 4.470 -0.000 0.000 0.298 54 S C -0.165 174.490 174.600 0.091 0.000 1.083 54 S CA -0.539 57.725 58.200 0.106 0.000 0.978 54 S CB 1.915 65.172 63.200 0.095 0.000 1.073 54 S HN 1.036 nan 8.310 nan 0.000 0.491 55 A N 2.320 125.161 122.820 0.034 0.000 2.271 55 A HA 0.675 4.995 4.320 -0.000 0.000 0.317 55 A C -0.611 176.878 177.584 -0.159 0.000 1.245 55 A CA -0.604 51.360 52.037 -0.122 0.000 0.857 55 A CB -0.041 18.940 19.000 -0.031 0.000 1.175 55 A HN 0.812 nan 8.150 nan 0.000 0.512 56 L N 3.654 124.727 121.223 -0.251 0.000 2.494 56 L HA 0.264 4.604 4.340 -0.000 0.000 0.251 56 L C 1.108 177.809 176.870 -0.281 0.000 1.119 56 L CA -0.055 54.657 54.840 -0.213 0.000 1.026 56 L CB 0.313 42.255 42.059 -0.194 0.000 1.370 56 L HN 0.995 nan 8.230 nan 0.000 0.426 57 E N 0.166 120.240 120.200 -0.210 0.000 2.465 57 E HA 0.077 4.427 4.350 -0.000 0.000 0.191 57 E C 0.122 176.622 176.600 -0.166 0.000 1.053 57 E CA -0.173 56.116 56.400 -0.185 0.000 0.869 57 E CB 0.464 30.095 29.700 -0.115 0.000 0.977 57 E HN 0.485 nan 8.360 nan 0.000 0.483 58 S N -0.360 115.231 115.700 -0.181 0.000 2.595 58 S HA 0.437 4.907 4.470 -0.000 0.000 0.281 58 S C 0.372 174.861 174.600 -0.185 0.000 1.117 58 S CA -1.055 57.055 58.200 -0.151 0.000 0.873 58 S CB 2.093 65.235 63.200 -0.097 0.000 1.108 58 S HN 0.037 nan 8.310 nan 0.000 0.477 59 R N 0.924 121.332 120.500 -0.153 0.000 2.103 59 R HA -0.074 4.266 4.340 -0.000 0.000 0.242 59 R C 2.417 178.644 176.300 -0.121 0.000 1.142 59 R CA 1.803 57.813 56.100 -0.150 0.000 0.960 59 R CB -1.138 29.101 30.300 -0.101 0.000 0.858 59 R HN 0.778 nan 8.270 nan 0.000 0.439 60 A N 1.469 124.237 122.820 -0.086 0.000 1.842 60 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 60 A C 2.224 179.781 177.584 -0.046 0.000 1.206 60 A CA 1.550 53.554 52.037 -0.054 0.000 0.630 60 A CB -0.885 18.092 19.000 -0.038 0.000 0.839 60 A HN 0.216 nan 8.150 nan 0.000 0.447 61 L N -0.710 120.480 121.223 -0.055 0.000 2.079 61 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 61 L C 2.659 179.518 176.870 -0.018 0.000 1.081 61 L CA 1.911 56.736 54.840 -0.026 0.000 0.752 61 L CB -0.568 41.463 42.059 -0.047 0.000 0.896 61 L HN 0.414 nan 8.230 nan 0.000 0.433 62 K N 0.195 120.511 120.400 -0.141 0.000 2.009 62 K HA -0.206 4.114 4.320 -0.000 0.000 0.210 62 K C 2.012 178.608 176.600 -0.007 0.000 1.049 62 K CA 1.717 57.879 56.287 -0.209 0.000 0.929 62 K CB -0.186 31.945 32.500 -0.615 0.000 0.714 62 K HN 0.391 nan 8.250 nan 0.000 0.440 63 E N 0.440 120.617 120.200 -0.039 0.000 2.110 63 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 63 E C 1.935 178.567 176.600 0.052 0.000 0.988 63 E CA 0.926 57.334 56.400 0.013 0.000 0.804 63 E CB -0.077 29.615 29.700 -0.014 0.000 0.745 63 E HN 0.324 nan 8.360 nan 0.000 0.458 64 A N 0.450 123.307 122.820 0.063 0.000 2.067 64 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 64 A C 1.902 179.577 177.584 0.151 0.000 1.158 64 A CA 0.983 53.072 52.037 0.088 0.000 0.661 64 A CB -0.445 18.605 19.000 0.083 0.000 0.801 64 A HN 0.375 nan 8.150 nan 0.000 0.452 65 Y N 0.239 120.574 120.300 0.058 0.000 2.206 65 Y HA 0.025 4.575 4.550 -0.000 0.000 0.292 65 Y C 1.829 177.767 175.900 0.064 0.000 1.123 65 Y CA 1.454 59.594 58.100 0.067 0.000 1.142 65 Y CB -0.292 38.217 38.460 0.082 0.000 1.006 65 Y HN 0.180 nan 8.280 nan 0.000 0.518 66 L N -0.112 121.111 121.223 0.000 0.000 2.141 66 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 66 L C 2.379 179.199 176.870 -0.083 0.000 1.094 66 L CA 1.254 56.047 54.840 -0.078 0.000 0.763 66 L CB -0.410 41.701 42.059 0.087 0.000 0.908 66 L HN 0.122 nan 8.230 nan 0.000 0.437 67 R N -0.306 120.178 120.500 -0.027 0.000 2.193 67 R HA 0.008 4.348 4.340 -0.000 0.000 0.213 67 R C 2.308 178.595 176.300 -0.022 0.000 1.055 67 R CA 0.891 56.981 56.100 -0.015 0.000 0.995 67 R CB -0.186 30.119 30.300 0.009 0.000 0.893 67 R HN 0.308 nan 8.270 nan 0.000 0.459 68 A N 0.937 123.738 122.820 -0.032 0.000 1.935 68 A HA 0.015 4.335 4.320 -0.000 0.000 0.214 68 A C 1.979 179.532 177.584 -0.051 0.000 1.178 68 A CA 0.595 52.639 52.037 0.012 0.000 0.640 68 A CB -0.198 18.893 19.000 0.151 0.000 0.825 68 A HN 0.147 nan 8.150 nan 0.000 0.447 69 L N -0.062 121.034 121.223 -0.211 0.000 2.456 69 L HA 0.009 4.349 4.340 -0.000 0.000 0.224 69 L C 1.780 178.585 176.870 -0.108 0.000 1.148 69 L CA 0.065 54.776 54.840 -0.215 0.000 0.825 69 L CB -0.741 41.097 42.059 -0.367 0.000 0.937 69 L HN 0.473 nan 8.230 nan 0.000 0.450 73 Q N -0.646 119.141 119.800 -0.021 0.000 2.503 73 Q HA -0.140 4.200 4.340 -0.000 0.000 0.267 73 Q C -0.160 175.821 176.000 -0.033 0.000 1.030 73 Q CA 0.720 56.509 55.803 -0.024 0.000 1.041 73 Q CB -2.586 26.143 28.738 -0.015 0.000 1.406 73 Q HN 0.315 nan 8.270 nan 0.000 0.524 74 V N 1.039 120.925 119.914 -0.047 0.000 2.408 74 V HA 0.091 4.211 4.120 -0.000 0.000 0.267 74 V C 1.423 177.477 176.094 -0.067 0.000 1.047 74 V CA 0.253 62.516 62.300 -0.062 0.000 0.937 74 V CB 1.207 32.978 31.823 -0.087 0.000 0.999 74 V HN 0.216 nan 8.190 nan 0.000 0.472 75 E N 3.058 123.224 120.200 -0.058 0.000 2.481 75 E HA 0.517 4.867 4.350 -0.000 0.000 0.198 75 E C 0.395 176.958 176.600 -0.062 0.000 1.027 75 E CA 0.358 56.726 56.400 -0.053 0.000 0.900 75 E CB 0.989 30.664 29.700 -0.041 0.000 0.993 75 E HN 0.830 nan 8.360 nan 0.000 0.482 76 A N 0.330 123.104 122.820 -0.077 0.000 2.601 76 A HA 0.632 4.952 4.320 -0.000 0.000 0.291 76 A C -1.039 176.474 177.584 -0.117 0.000 1.075 76 A CA -0.697 51.285 52.037 -0.091 0.000 0.671 76 A CB 1.182 20.133 19.000 -0.082 0.000 1.277 76 A HN 0.099 nan 8.150 nan 0.000 0.417 80 D N 2.090 122.156 120.400 -0.557 0.000 2.697 80 D HA -0.217 4.423 4.640 -0.000 0.000 0.238 80 D C -0.222 175.957 176.300 -0.201 0.000 1.152 80 D CA 0.954 54.738 54.000 -0.359 0.000 0.666 80 D CB -0.468 40.301 40.800 -0.051 0.000 1.037 80 D HN 0.733 nan 8.370 nan 0.000 0.423 81 Y N 1.686 121.684 120.300 -0.504 0.000 2.597 81 Y HA 0.194 4.744 4.550 -0.000 0.000 0.336 81 Y C 1.108 177.125 175.900 0.196 0.000 1.216 81 Y CA 0.397 58.402 58.100 -0.158 0.000 1.463 81 Y CB 0.581 38.883 38.460 -0.263 0.000 1.303 81 Y HN 0.340 nan 8.280 nan 0.000 0.576 82 R N 3.754 123.818 120.500 -0.727 0.000 3.321 82 R HA 0.328 4.668 4.340 -0.000 0.000 0.271 82 R C -3.383 172.595 176.300 -0.537 0.000 0.994 82 R CA -1.697 54.135 56.100 -0.447 0.000 0.920 82 R CB -0.300 29.964 30.300 -0.060 0.000 1.271 82 R HN 0.402 nan 8.270 nan 0.000 0.531 83 P HA 0.410 nan 4.420 nan 0.000 0.268 83 P C -0.643 176.476 177.300 -0.302 0.000 1.204 83 P CA 0.313 63.250 63.100 -0.272 0.000 0.768 83 P CB 1.148 32.748 31.700 -0.166 0.000 0.842 84 G N -0.035 108.564 108.800 -0.335 0.000 2.489 84 G HA2 0.237 4.196 3.960 -0.000 0.000 0.291 84 G HA3 0.237 4.196 3.960 -0.000 0.000 0.291 84 G C -0.048 174.680 174.900 -0.287 0.000 1.487 84 G CA -0.365 44.419 45.100 -0.526 0.000 0.795 84 G HN 0.314 nan 8.290 nan 0.000 0.513 85 T N -0.362 114.166 114.554 -0.043 0.000 3.284 85 T HA 0.165 4.514 4.350 -0.000 0.000 0.252 85 T C 0.485 175.329 174.700 0.240 0.000 1.144 85 T CA 0.360 62.533 62.100 0.123 0.000 1.021 85 T CB -0.939 68.017 68.868 0.147 0.000 0.984 85 T HN 0.490 nan 8.240 nan 0.000 0.545 86 H N 2.238 121.301 119.070 -0.012 0.000 2.604 86 H HA 0.384 4.940 4.556 -0.000 0.000 0.306 86 H C 0.581 175.904 175.328 -0.008 0.000 1.075 86 H CA -1.390 54.652 56.048 -0.011 0.000 1.357 86 H CB 0.607 30.359 29.762 -0.016 0.000 1.426 86 H HN 0.320 nan 8.280 nan 0.000 0.470 87 R N 2.104 122.669 120.500 0.108 0.000 2.758 87 R HA 0.180 4.520 4.340 -0.000 0.000 0.263 87 R C -0.252 176.079 176.300 0.052 0.000 1.010 87 R CA -0.277 55.858 56.100 0.058 0.000 1.114 87 R CB 0.344 30.667 30.300 0.038 0.000 0.985 87 R HN 0.609 nan 8.270 nan 0.000 0.439 88 A N 2.782 125.628 122.820 0.043 0.000 2.511 88 A HA 0.047 4.367 4.320 -0.000 0.000 0.242 88 A C -0.234 177.356 177.584 0.009 0.000 1.069 88 A CA -0.184 51.879 52.037 0.044 0.000 0.763 88 A CB 0.200 19.233 19.000 0.056 0.000 1.001 88 A HN 0.792 nan 8.150 nan 0.000 0.498 89 Q N 1.275 121.068 119.800 -0.012 0.000 2.372 89 Q HA 0.517 4.857 4.340 -0.000 0.000 0.259 89 Q C -1.129 174.818 176.000 -0.089 0.000 0.993 89 Q CA -0.425 55.350 55.803 -0.048 0.000 0.854 89 Q CB 1.883 30.587 28.738 -0.057 0.000 1.231 89 Q HN 0.484 nan 8.270 nan 0.000 0.462 90 V N 1.360 121.225 119.914 -0.082 0.000 2.628 90 V HA 0.839 4.959 4.120 -0.000 0.000 0.306 90 V C -0.568 175.465 176.094 -0.102 0.000 1.045 90 V CA -0.784 61.453 62.300 -0.105 0.000 0.905 90 V CB 1.810 33.582 31.823 -0.085 0.000 0.997 90 V HN 0.796 nan 8.190 nan 0.000 0.436 91 A N 4.609 127.354 122.820 -0.126 0.000 2.371 91 A HA 0.849 5.169 4.320 -0.000 0.000 0.311 91 A C -0.497 177.029 177.584 -0.097 0.000 1.068 91 A CA -0.887 51.083 52.037 -0.111 0.000 0.744 91 A CB 1.281 20.193 19.000 -0.147 0.000 1.239 91 A HN 0.676 nan 8.150 nan 0.000 0.435 92 R N 2.294 122.754 120.500 -0.067 0.000 2.389 92 R HA 0.198 4.538 4.340 -0.000 0.000 0.295 92 R C 1.057 177.330 176.300 -0.046 0.000 1.075 92 R CA -0.459 55.609 56.100 -0.054 0.000 1.005 92 R CB 0.360 30.639 30.300 -0.036 0.000 0.987 92 R HN 0.493 nan 8.270 nan 0.000 0.452 93 V N 3.199 123.084 119.914 -0.049 0.000 2.546 93 V HA -0.293 3.827 4.120 -0.000 0.000 0.254 93 V C 2.480 178.573 176.094 -0.002 0.000 1.076 93 V CA 1.918 64.199 62.300 -0.032 0.000 1.087 93 V CB -0.535 31.256 31.823 -0.053 0.000 0.674 93 V HN 0.721 nan 8.190 nan 0.000 0.470 94 K N 0.298 120.693 120.400 -0.008 0.000 2.001 94 K HA -0.222 4.098 4.320 -0.000 0.000 0.208 94 K C 1.784 178.393 176.600 0.016 0.000 1.048 94 K CA 2.082 58.370 56.287 0.003 0.000 0.932 94 K CB -0.220 32.277 32.500 -0.005 0.000 0.715 94 K HN 0.488 nan 8.250 nan 0.000 0.437 95 D N 0.645 121.050 120.400 0.009 0.000 2.263 95 D HA -0.132 4.508 4.640 -0.000 0.000 0.208 95 D C 1.735 178.063 176.300 0.046 0.000 0.971 95 D CA 0.853 54.863 54.000 0.017 0.000 0.867 95 D CB 0.091 40.891 40.800 -0.000 0.000 0.929 95 D HN 0.217 nan 8.370 nan 0.000 0.492 96 L N -0.402 120.859 121.223 0.062 0.000 2.084 96 L HA -0.006 4.334 4.340 -0.000 0.000 0.202 96 L C 2.101 179.082 176.870 0.186 0.000 1.074 96 L CA 0.148 55.081 54.840 0.155 0.000 0.757 96 L CB -0.350 41.800 42.059 0.152 0.000 0.918 96 L HN 0.065 nan 8.230 nan 0.000 0.444 97 L N 0.371 121.669 121.223 0.124 0.000 2.089 97 L HA -0.277 4.063 4.340 -0.000 0.000 0.213 97 L C 2.301 179.210 176.870 0.066 0.000 1.079 97 L CA 1.965 56.859 54.840 0.090 0.000 0.758 97 L CB -0.458 41.630 42.059 0.049 0.000 0.891 97 L HN 0.272 nan 8.230 nan 0.000 0.433 98 E N -1.290 118.944 120.200 0.057 0.000 2.190 98 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 98 E C 1.841 178.470 176.600 0.049 0.000 0.978 98 E CA 0.622 57.046 56.400 0.040 0.000 0.839 98 E CB -0.003 29.714 29.700 0.029 0.000 0.787 98 E HN 0.588 nan 8.360 nan 0.000 0.473 99 E N 0.804 121.050 120.200 0.077 0.000 2.472 99 E HA -0.109 4.241 4.350 -0.000 0.000 0.200 99 E C 1.220 177.871 176.600 0.085 0.000 1.046 99 E CA 0.422 56.875 56.400 0.089 0.000 0.871 99 E CB 0.375 30.150 29.700 0.126 0.000 0.806 99 E HN 0.029 nan 8.360 nan 0.000 0.533 100 V N 0.674 120.627 119.914 0.065 0.000 3.643 100 V HA 0.125 4.245 4.120 -0.000 0.000 0.280 100 V C 0.869 176.946 176.094 -0.028 0.000 1.351 100 V CA 0.091 62.385 62.300 -0.011 0.000 1.073 100 V CB 0.044 31.832 31.823 -0.058 0.000 0.863 100 V HN 0.066 nan 8.190 nan 0.000 0.436 101 R N 0.000 120.499 120.500 -0.002 0.000 2.786 101 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 101 R CA 0.000 56.095 56.100 -0.009 0.000 0.921 101 R CB 0.000 30.300 30.300 0.000 0.000 0.687 101 R HN 0.000 nan 8.270 nan 0.000 0.535