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 3q0y_1_E DATA FIRST_RESID 14 DATA SEQUENCE TGFDLSTATT LFWRPVPVHV KQQDREDVLE ELTFRILTGV AKQNHNLRIL DATA SEQUENCE RIHISSDSDL FFLHTLEVSE EDFQSLKNDQ GILVDFASFP GKIISLLEKC DATA SEQUENCE ILAQPGDSPR FQAVLTIRGG ESVFKIVEIN DFKQLPHITL AFRPGN 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 14 T HA 0.000 nan 4.350 nan 0.000 0.228 14 T C 0.000 174.725 174.700 0.041 0.000 1.109 14 T CA 0.000 62.117 62.100 0.029 0.000 1.349 14 T CB 0.000 68.880 68.868 0.021 0.000 0.612 15 G N 1.664 110.498 108.800 0.057 0.000 3.554 15 G HA2 0.465 4.425 3.960 0.001 0.000 0.168 15 G HA3 0.465 4.425 3.960 0.001 0.000 0.168 15 G C -1.148 173.817 174.900 0.109 0.000 1.271 15 G CA -0.510 44.640 45.100 0.084 0.000 1.339 15 G HN 0.491 nan 8.290 nan 0.000 0.731 16 F N 3.170 123.118 119.950 -0.003 0.000 2.494 16 F HA 0.444 4.972 4.527 0.000 0.000 0.369 16 F C 0.001 175.787 175.800 -0.024 0.000 1.098 16 F CA -0.946 57.047 58.000 -0.013 0.000 1.154 16 F CB 0.881 39.871 39.000 -0.017 0.000 1.103 16 F HN 0.160 nan 8.300 nan 0.000 0.549 17 D N 6.489 126.590 120.400 -0.497 0.000 2.435 17 D HA 0.006 4.646 4.640 0.001 0.000 0.230 17 D C 0.908 176.872 176.300 -0.559 0.000 1.215 17 D CA -0.046 53.716 54.000 -0.397 0.000 0.947 17 D CB 0.390 40.999 40.800 -0.319 0.000 1.048 17 D HN 0.641 nan 8.370 nan 0.000 0.512 18 L N 3.366 124.430 121.223 -0.264 0.000 2.549 18 L HA -0.087 4.253 4.340 0.001 0.000 0.229 18 L C 2.022 178.823 176.870 -0.115 0.000 1.158 18 L CA 1.305 56.087 54.840 -0.097 0.000 0.842 18 L CB -0.434 41.681 42.059 0.093 0.000 0.952 18 L HN 0.455 nan 8.230 nan 0.000 0.452 19 S N -3.057 112.556 115.700 -0.145 0.000 2.458 19 S HA -0.045 4.426 4.470 0.001 0.000 0.223 19 S C 1.533 176.062 174.600 -0.118 0.000 1.019 19 S CA 0.736 58.875 58.200 -0.101 0.000 0.937 19 S CB -0.544 62.609 63.200 -0.079 0.000 0.788 19 S HN 0.539 nan 8.310 nan 0.000 0.511 20 T N -0.732 113.712 114.554 -0.184 0.000 3.085 20 T HA 0.648 4.999 4.350 0.001 0.000 0.264 20 T C 0.444 175.035 174.700 -0.182 0.000 1.019 20 T CA 0.063 62.060 62.100 -0.172 0.000 0.910 20 T CB 0.165 68.912 68.868 -0.202 0.000 1.059 20 T HN 0.503 nan 8.240 nan 0.000 0.542 21 A N 2.571 125.263 122.820 -0.213 0.000 2.440 21 A HA 0.564 4.884 4.320 0.001 0.000 0.251 21 A C 0.815 178.377 177.584 -0.038 0.000 1.089 21 A CA -0.353 51.599 52.037 -0.140 0.000 0.779 21 A CB -0.024 18.926 19.000 -0.084 0.000 1.022 21 A HN 0.579 nan 8.150 nan 0.000 0.492 22 T N -0.374 114.177 114.554 -0.005 0.000 2.925 22 T HA 0.650 5.000 4.350 0.001 0.000 0.285 22 T C -0.062 174.648 174.700 0.016 0.000 1.021 22 T CA -0.529 61.573 62.100 0.004 0.000 1.042 22 T CB 1.314 70.187 68.868 0.008 0.000 1.037 22 T HN 0.436 nan 8.240 nan 0.000 0.481 23 T N 2.897 117.452 114.554 0.002 0.000 2.749 23 T HA 0.406 4.756 4.350 0.001 0.000 0.287 23 T C 1.150 175.882 174.700 0.054 0.000 0.970 23 T CA -0.690 61.404 62.100 -0.010 0.000 0.980 23 T CB 0.654 69.469 68.868 -0.089 0.000 0.924 23 T HN 0.564 nan 8.240 nan 0.000 0.456 24 L N 2.204 123.473 121.223 0.076 0.000 2.354 24 L HA 0.448 4.788 4.340 0.001 0.000 0.212 24 L C 0.119 177.115 176.870 0.211 0.000 1.091 24 L CA 0.411 55.317 54.840 0.110 0.000 0.828 24 L CB 0.224 42.327 42.059 0.074 0.000 0.973 24 L HN 0.507 nan 8.230 nan 0.000 0.461 25 F N -0.456 119.524 119.950 0.050 0.000 2.588 25 F HA 0.441 4.968 4.527 0.000 0.000 0.314 25 F C -2.009 173.916 175.800 0.207 0.000 1.134 25 F CA -0.857 57.204 58.000 0.102 0.000 0.961 25 F CB 1.942 40.971 39.000 0.049 0.000 1.239 25 F HN -0.181 nan 8.300 nan 0.000 0.448 26 W N 8.659 129.655 121.300 -0.506 0.000 2.362 26 W HA 0.488 5.149 4.660 0.000 0.000 0.286 26 W C -1.661 174.588 176.519 -0.449 0.000 1.036 26 W CA -0.772 56.406 57.345 -0.278 0.000 1.236 26 W CB 0.717 30.113 29.460 -0.107 0.000 1.142 26 W HN 0.524 nan 8.180 nan 0.000 0.317 27 R N 3.328 123.664 120.500 -0.274 0.000 2.808 27 R HA 0.575 4.915 4.340 0.001 0.000 0.272 27 R C -2.662 173.679 176.300 0.068 0.000 0.995 27 R CA -2.077 53.869 56.100 -0.257 0.000 0.917 27 R CB 1.526 31.510 30.300 -0.526 0.000 1.217 27 R HN 0.039 nan 8.270 nan 0.000 0.471 28 P HA 0.299 nan 4.420 nan 0.000 0.278 28 P C -0.647 176.732 177.300 0.132 0.000 1.238 28 P CA -0.356 62.812 63.100 0.113 0.000 0.794 28 P CB 1.010 32.728 31.700 0.031 0.000 0.955 29 V N 3.644 123.663 119.914 0.174 0.000 2.760 29 V HA 0.351 4.471 4.120 0.001 0.000 0.309 29 V C -2.514 173.635 176.094 0.091 0.000 1.077 29 V CA -2.198 60.146 62.300 0.073 0.000 0.910 29 V CB 2.310 34.035 31.823 -0.163 0.000 1.008 29 V HN 0.445 nan 8.190 nan 0.000 0.424 30 P HA 0.324 nan 4.420 nan 0.000 0.276 30 P C -1.008 176.331 177.300 0.064 0.000 1.253 30 P CA -0.027 63.088 63.100 0.024 0.000 0.766 30 P CB 0.843 32.545 31.700 0.003 0.000 0.845 31 V N 4.441 124.388 119.914 0.056 0.000 2.588 31 V HA 0.229 4.349 4.120 0.001 0.000 0.304 31 V C 0.121 176.225 176.094 0.017 0.000 1.042 31 V CA -0.699 61.687 62.300 0.143 0.000 0.877 31 V CB 1.436 33.435 31.823 0.294 0.000 0.996 31 V HN 0.562 nan 8.190 nan 0.000 0.425 32 H N 3.305 122.414 119.070 0.064 0.000 2.944 32 H HA 0.302 4.858 4.556 0.000 0.000 0.278 32 H C -0.528 174.833 175.328 0.055 0.000 1.083 32 H CA -0.158 55.914 56.048 0.040 0.000 1.479 32 H CB 1.451 31.222 29.762 0.015 0.000 1.486 32 H HN 0.343 nan 8.280 nan 0.000 0.493 33 V N 5.686 125.674 119.914 0.122 0.000 2.383 33 V HA 0.167 4.288 4.120 0.001 0.000 0.275 33 V C 0.176 176.334 176.094 0.107 0.000 1.036 33 V CA -0.469 61.907 62.300 0.126 0.000 0.889 33 V CB 1.133 33.034 31.823 0.130 0.000 0.985 33 V HN 0.668 nan 8.190 nan 0.000 0.459 34 K N 4.915 125.371 120.400 0.094 0.000 2.345 34 K HA 0.730 5.051 4.320 0.001 0.000 0.255 34 K C -1.040 175.597 176.600 0.062 0.000 0.934 34 K CA -0.733 55.596 56.287 0.070 0.000 0.801 34 K CB 2.397 34.928 32.500 0.052 0.000 1.137 34 K HN 0.653 nan 8.250 nan 0.000 0.424 35 Q N 1.322 121.155 119.800 0.056 0.000 2.418 35 Q HA 0.171 4.511 4.340 0.001 0.000 0.282 35 Q C -1.294 174.729 176.000 0.039 0.000 1.044 35 Q CA -0.968 54.866 55.803 0.051 0.000 0.813 35 Q CB 2.874 31.650 28.738 0.064 0.000 1.428 35 Q HN 0.488 nan 8.270 nan 0.000 0.402 36 Q N 1.769 121.588 119.800 0.033 0.000 2.263 36 Q HA -0.125 4.215 4.340 0.001 0.000 0.289 36 Q C -0.628 175.387 176.000 0.025 0.000 1.061 36 Q CA 0.952 56.770 55.803 0.025 0.000 0.927 36 Q CB 0.205 28.957 28.738 0.023 0.000 1.154 36 Q HN 0.556 nan 8.270 nan 0.000 0.378 37 D N 2.191 122.604 120.400 0.021 0.000 3.012 37 D HA -0.194 4.446 4.640 0.001 0.000 0.222 37 D C -0.857 175.456 176.300 0.022 0.000 1.167 37 D CA 1.117 55.128 54.000 0.019 0.000 0.854 37 D CB -0.373 40.436 40.800 0.016 0.000 1.107 37 D HN 0.610 nan 8.370 nan 0.000 0.421 38 R N 0.218 120.734 120.500 0.027 0.000 2.740 38 R HA 0.450 4.790 4.340 0.001 0.000 0.282 38 R C 0.043 176.361 176.300 0.030 0.000 0.969 38 R CA -0.882 55.236 56.100 0.030 0.000 0.918 38 R CB 1.713 32.036 30.300 0.039 0.000 1.175 38 R HN -0.141 nan 8.270 nan 0.000 0.464 39 E N 1.531 121.748 120.200 0.027 0.000 2.413 39 E HA -0.033 4.318 4.350 0.001 0.000 0.263 39 E C -0.704 175.918 176.600 0.036 0.000 1.015 39 E CA 0.312 56.729 56.400 0.028 0.000 0.916 39 E CB 0.400 30.113 29.700 0.022 0.000 0.947 39 E HN 0.207 nan 8.360 nan 0.000 0.440 40 D N 1.268 121.694 120.400 0.043 0.000 2.423 40 D HA 0.128 4.769 4.640 0.001 0.000 0.238 40 D C -0.756 175.571 176.300 0.045 0.000 1.142 40 D CA 0.127 54.162 54.000 0.059 0.000 0.884 40 D CB 0.899 41.750 40.800 0.084 0.000 1.199 40 D HN 0.143 nan 8.370 nan 0.000 0.438 41 V N 2.959 122.895 119.914 0.038 0.000 2.588 41 V HA 0.408 4.528 4.120 0.001 0.000 0.304 41 V C -1.424 174.638 176.094 -0.053 0.000 1.042 41 V CA -0.952 61.346 62.300 -0.003 0.000 0.877 41 V CB 1.823 33.642 31.823 -0.007 0.000 0.996 41 V HN 0.331 nan 8.190 nan 0.000 0.425 42 L N 7.610 128.765 121.223 -0.114 0.000 2.255 42 L HA 0.650 4.990 4.340 0.001 0.000 0.289 42 L C -0.043 176.735 176.870 -0.154 0.000 1.046 42 L CA 0.386 55.082 54.840 -0.239 0.000 0.816 42 L CB 0.549 42.424 42.059 -0.307 0.000 1.197 42 L HN 0.901 nan 8.230 nan 0.000 0.427 43 E N 3.270 123.389 120.200 -0.136 0.000 2.416 43 E HA 0.453 4.803 4.350 0.001 0.000 0.273 43 E C -1.228 175.327 176.600 -0.074 0.000 0.935 43 E CA -0.986 55.348 56.400 -0.111 0.000 0.784 43 E CB 1.328 30.942 29.700 -0.143 0.000 1.301 43 E HN 0.326 nan 8.360 nan 0.000 0.454 44 E N 1.729 121.893 120.200 -0.061 0.000 2.129 44 E HA 0.263 4.613 4.350 0.001 0.000 0.283 44 E C -0.518 176.076 176.600 -0.010 0.000 1.080 44 E CA -0.123 56.268 56.400 -0.014 0.000 0.867 44 E CB 0.781 30.470 29.700 -0.019 0.000 1.056 44 E HN 0.354 nan 8.360 nan 0.000 0.404 45 L N 1.969 123.239 121.223 0.078 0.000 2.331 45 L HA 0.350 4.691 4.340 0.001 0.000 0.275 45 L C 0.567 177.564 176.870 0.210 0.000 1.022 45 L CA -0.733 54.155 54.840 0.079 0.000 0.812 45 L CB 1.616 43.737 42.059 0.104 0.000 1.257 45 L HN 0.229 nan 8.230 nan 0.000 0.435 46 T N 2.090 116.719 114.554 0.125 0.000 2.780 46 T HA 0.416 4.766 4.350 0.001 0.000 0.294 46 T C -0.570 174.256 174.700 0.210 0.000 0.949 46 T CA 0.016 62.245 62.100 0.215 0.000 1.074 46 T CB 0.079 69.058 68.868 0.185 0.000 0.910 46 T HN 0.085 nan 8.240 nan 0.000 0.501 47 F N 2.670 122.747 119.950 0.211 0.000 2.436 47 F HA 0.534 5.062 4.527 0.001 0.000 0.340 47 F C 0.706 176.706 175.800 0.333 0.000 1.113 47 F CA -0.997 57.139 58.000 0.226 0.000 1.022 47 F CB 1.409 40.577 39.000 0.281 0.000 1.128 47 F HN 0.271 nan 8.300 nan 0.000 0.466 48 R N 4.936 125.598 120.500 0.271 0.000 2.476 48 R HA 0.614 4.954 4.340 0.001 0.000 0.305 48 R C -1.592 174.755 176.300 0.079 0.000 0.965 48 R CA -0.434 55.702 56.100 0.061 0.000 0.867 48 R CB 0.995 31.079 30.300 -0.360 0.000 1.176 48 R HN 0.698 nan 8.270 nan 0.000 0.447 49 I N 6.536 127.191 120.570 0.141 0.000 2.330 49 I HA 0.295 4.466 4.170 0.001 0.000 0.289 49 I C -0.867 175.257 176.117 0.011 0.000 1.001 49 I CA -0.846 60.491 61.300 0.061 0.000 1.193 49 I CB 1.445 39.479 38.000 0.058 0.000 1.345 49 I HN 0.403 nan 8.210 nan 0.000 0.461 50 L N 5.772 126.983 121.223 -0.020 0.000 2.342 50 L HA 0.611 4.952 4.340 0.001 0.000 0.271 50 L C 0.207 177.145 176.870 0.113 0.000 1.008 50 L CA -0.369 54.497 54.840 0.042 0.000 0.818 50 L CB 2.219 44.330 42.059 0.086 0.000 1.296 50 L HN 0.568 nan 8.230 nan 0.000 0.427 51 T N -1.216 113.423 114.554 0.142 0.000 2.856 51 T HA 0.936 5.287 4.350 0.001 0.000 0.283 51 T C -0.062 174.747 174.700 0.181 0.000 1.008 51 T CA -0.434 61.774 62.100 0.181 0.000 0.997 51 T CB 2.005 70.931 68.868 0.096 0.000 0.992 51 T HN 0.829 nan 8.240 nan 0.000 0.454 52 G N 0.592 109.511 108.800 0.200 0.000 2.753 52 G HA2 0.739 4.700 3.960 0.001 0.000 0.303 52 G HA3 0.739 4.700 3.960 0.001 0.000 0.303 52 G C -1.002 173.847 174.900 -0.085 0.000 1.242 52 G CA -0.186 44.848 45.100 -0.110 0.000 0.810 52 G HN 1.608 nan 8.290 nan 0.000 0.515 53 V N -3.060 116.699 119.914 -0.258 0.000 3.130 53 V HA 0.911 5.031 4.120 0.001 0.000 0.310 53 V C 0.173 176.180 176.094 -0.145 0.000 1.158 53 V CA -0.676 61.533 62.300 -0.151 0.000 1.029 53 V CB 1.276 32.984 31.823 -0.193 0.000 1.057 53 V HN 1.969 nan 8.190 nan 0.000 0.436 54 A N 1.253 124.064 122.820 -0.014 0.000 2.454 54 A HA 0.406 4.727 4.320 0.001 0.000 0.260 54 A C 1.094 178.732 177.584 0.089 0.000 1.106 54 A CA 0.002 52.060 52.037 0.036 0.000 0.780 54 A CB 0.009 19.043 19.000 0.057 0.000 1.044 54 A HN 1.004 nan 8.150 nan 0.000 0.498 55 K N 0.969 121.404 120.400 0.057 0.000 2.059 55 K HA -0.250 4.070 4.320 0.001 0.000 0.212 55 K C 2.222 178.907 176.600 0.142 0.000 1.050 55 K CA 2.166 58.529 56.287 0.127 0.000 0.927 55 K CB -0.018 32.514 32.500 0.053 0.000 0.714 55 K HN 0.944 nan 8.250 nan 0.000 0.447 56 Q N 0.436 120.276 119.800 0.068 0.000 2.230 56 Q HA -0.106 4.234 4.340 0.001 0.000 0.202 56 Q C 0.031 176.026 176.000 -0.009 0.000 0.963 56 Q CA 1.188 56.999 55.803 0.013 0.000 0.866 56 Q CB -0.041 28.703 28.738 0.009 0.000 0.931 56 Q HN 0.076 nan 8.270 nan 0.000 0.452 57 N N 0.100 118.835 118.700 0.058 0.000 2.621 57 N HA 0.112 4.853 4.740 0.001 0.000 0.271 57 N C -0.808 174.793 175.510 0.153 0.000 1.181 57 N CA -0.257 52.818 53.050 0.042 0.000 0.805 57 N CB 0.619 39.114 38.487 0.013 0.000 1.351 57 N HN -0.031 nan 8.380 nan 0.000 0.539 58 H N 0.906 119.954 119.070 -0.035 0.000 2.561 58 H HA 0.154 4.710 4.556 0.000 0.000 0.278 58 H C 0.733 176.040 175.328 -0.036 0.000 1.014 58 H CA 0.530 56.554 56.048 -0.039 0.000 1.211 58 H CB 0.247 29.986 29.762 -0.037 0.000 1.365 58 H HN 0.485 nan 8.280 nan 0.000 0.594 59 N N 0.211 118.960 118.700 0.083 0.000 2.422 59 N HA -0.026 4.714 4.740 0.001 0.000 0.181 59 N C 0.154 175.656 175.510 -0.013 0.000 1.080 59 N CA 0.047 53.112 53.050 0.025 0.000 0.893 59 N CB 0.380 38.872 38.487 0.008 0.000 0.973 59 N HN 0.200 nan 8.380 nan 0.000 0.456 60 L N 2.280 123.498 121.223 -0.008 0.000 2.259 60 L HA 0.272 4.612 4.340 0.001 0.000 0.288 60 L C 0.017 176.854 176.870 -0.056 0.000 1.051 60 L CA -0.421 54.387 54.840 -0.053 0.000 0.824 60 L CB 0.309 42.350 42.059 -0.029 0.000 1.206 60 L HN -0.138 nan 8.230 nan 0.000 0.429 61 R N 5.238 125.664 120.500 -0.124 0.000 2.539 61 R HA 0.557 4.897 4.340 0.001 0.000 0.275 61 R C -0.816 175.500 176.300 0.026 0.000 1.077 61 R CA -0.259 55.818 56.100 -0.037 0.000 1.097 61 R CB 0.908 31.216 30.300 0.014 0.000 1.018 61 R HN 0.608 nan 8.270 nan 0.000 0.483 62 I N 2.839 123.564 120.570 0.258 0.000 2.533 62 I HA 0.211 4.382 4.170 0.001 0.000 0.290 62 I C -1.050 175.351 176.117 0.473 0.000 1.056 62 I CA -1.074 60.463 61.300 0.396 0.000 1.057 62 I CB 2.006 40.276 38.000 0.451 0.000 1.240 62 I HN 0.289 nan 8.210 nan 0.000 0.423 63 L N 7.106 128.567 121.223 0.396 0.000 2.289 63 L HA 0.546 4.887 4.340 0.001 0.000 0.285 63 L C -0.288 176.563 176.870 -0.033 0.000 1.049 63 L CA 0.053 54.972 54.840 0.131 0.000 0.804 63 L CB 0.970 43.009 42.059 -0.032 0.000 1.195 63 L HN 0.607 nan 8.230 nan 0.000 0.428 64 R N 5.785 126.185 120.500 -0.166 0.000 2.599 64 R HA 0.685 5.025 4.340 0.001 0.000 0.295 64 R C -1.685 174.507 176.300 -0.180 0.000 0.963 64 R CA -0.627 55.273 56.100 -0.334 0.000 0.883 64 R CB 1.223 31.036 30.300 -0.812 0.000 1.171 64 R HN 0.750 nan 8.270 nan 0.000 0.450 65 I N 3.239 123.734 120.570 -0.125 0.000 2.466 65 I HA 0.293 4.463 4.170 0.001 0.000 0.289 65 I C -1.000 175.194 176.117 0.128 0.000 1.026 65 I CA -0.990 60.320 61.300 0.017 0.000 1.078 65 I CB 1.953 40.007 38.000 0.089 0.000 1.249 65 I HN 0.659 nan 8.210 nan 0.000 0.429 66 H N 6.550 125.600 119.070 -0.032 0.000 2.609 66 H HA 0.633 5.190 4.556 0.000 0.000 0.344 66 H C -1.396 173.835 175.328 -0.161 0.000 1.040 66 H CA -0.392 55.623 56.048 -0.055 0.000 1.216 66 H CB 1.444 31.146 29.762 -0.099 0.000 1.529 66 H HN 0.440 nan 8.280 nan 0.000 0.519 67 I N 4.736 124.874 120.570 -0.721 0.000 2.378 67 I HA 0.397 4.568 4.170 0.001 0.000 0.291 67 I C -0.273 175.509 176.117 -0.558 0.000 0.992 67 I CA -0.441 60.407 61.300 -0.754 0.000 1.154 67 I CB 1.504 38.997 38.000 -0.845 0.000 1.315 67 I HN 0.716 nan 8.210 nan 0.000 0.448 68 S N 3.352 118.894 115.700 -0.264 0.000 2.720 68 S HA 0.684 5.155 4.470 0.001 0.000 0.287 68 S C -0.812 173.829 174.600 0.067 0.000 1.168 68 S CA -0.816 57.379 58.200 -0.008 0.000 0.832 68 S CB 2.051 65.257 63.200 0.010 0.000 1.166 68 S HN 0.507 nan 8.310 nan 0.000 0.493 69 S N -0.483 115.264 115.700 0.078 0.000 2.594 69 S HA 0.416 4.887 4.470 0.001 0.000 0.296 69 S C -0.461 174.139 174.600 0.001 0.000 1.124 69 S CA -0.612 57.557 58.200 -0.052 0.000 1.011 69 S CB 1.186 64.253 63.200 -0.222 0.000 1.016 69 S HN 0.602 nan 8.310 nan 0.000 0.485 70 D N 2.606 122.998 120.400 -0.013 0.000 2.310 70 D HA -0.041 4.599 4.640 0.001 0.000 0.212 70 D C 1.710 178.009 176.300 -0.001 0.000 0.965 70 D CA 1.409 55.408 54.000 -0.000 0.000 0.879 70 D CB 0.078 40.868 40.800 -0.016 0.000 0.921 70 D HN 0.593 nan 8.370 nan 0.000 0.510 71 S N -1.025 114.665 115.700 -0.016 0.000 2.540 71 S HA 0.040 4.511 4.470 0.001 0.000 0.218 71 S C 0.205 174.822 174.600 0.028 0.000 0.977 71 S CA -0.424 57.774 58.200 -0.004 0.000 0.918 71 S CB 0.732 63.916 63.200 -0.026 0.000 0.806 71 S HN -0.049 nan 8.310 nan 0.000 0.496 72 D N 0.497 120.927 120.400 0.050 0.000 2.386 72 D HA 0.338 4.978 4.640 0.001 0.000 0.247 72 D C 0.125 176.527 176.300 0.171 0.000 1.336 72 D CA -0.519 53.559 54.000 0.130 0.000 0.976 72 D CB 1.006 41.893 40.800 0.145 0.000 1.257 72 D HN -0.007 nan 8.370 nan 0.000 0.570 73 L N 2.766 124.080 121.223 0.152 0.000 2.551 73 L HA 0.187 4.528 4.340 0.001 0.000 0.228 73 L C 1.395 178.191 176.870 -0.122 0.000 1.153 73 L CA 0.947 55.794 54.840 0.012 0.000 0.851 73 L CB -0.546 41.471 42.059 -0.070 0.000 0.959 73 L HN 0.449 nan 8.230 nan 0.000 0.451 74 F N -2.827 117.176 119.950 0.088 0.000 2.721 74 F HA 0.142 4.669 4.527 0.001 0.000 0.301 74 F C 0.930 176.757 175.800 0.045 0.000 1.096 74 F CA -0.486 57.546 58.000 0.053 0.000 1.308 74 F CB 0.084 39.106 39.000 0.037 0.000 1.086 74 F HN -0.162 nan 8.300 nan 0.000 0.587 75 F N 3.240 123.249 119.950 0.099 0.000 2.494 75 F HA 0.424 4.951 4.527 0.000 0.000 0.351 75 F C -0.614 175.148 175.800 -0.063 0.000 1.205 75 F CA -0.304 57.716 58.000 0.034 0.000 1.125 75 F CB -0.302 38.734 39.000 0.061 0.000 1.268 75 F HN -0.245 nan 8.300 nan 0.000 0.593 76 L N 6.293 127.281 121.223 -0.391 0.000 2.464 76 L HA 0.485 4.826 4.340 0.001 0.000 0.266 76 L C -1.000 175.430 176.870 -0.733 0.000 0.965 76 L CA -0.727 53.912 54.840 -0.336 0.000 0.833 76 L CB 2.187 44.187 42.059 -0.098 0.000 1.296 76 L HN 0.396 nan 8.230 nan 0.000 0.405 77 H N 1.158 120.083 119.070 -0.241 0.000 2.954 77 H HA 0.531 5.087 4.556 0.001 0.000 0.361 77 H C -1.283 174.121 175.328 0.126 0.000 1.122 77 H CA -0.614 55.381 56.048 -0.088 0.000 1.217 77 H CB 2.740 32.366 29.762 -0.225 0.000 1.776 77 H HN 0.445 nan 8.280 nan 0.000 0.533 78 T N 3.143 117.926 114.554 0.382 0.000 2.886 78 T HA 0.422 4.772 4.350 0.001 0.000 0.292 78 T C -0.417 174.300 174.700 0.028 0.000 1.012 78 T CA -0.709 61.554 62.100 0.273 0.000 0.982 78 T CB 1.912 70.862 68.868 0.136 0.000 1.018 78 T HN 0.394 nan 8.240 nan 0.000 0.451 79 L N 2.179 123.236 121.223 -0.277 0.000 2.381 79 L HA 0.756 5.096 4.340 0.001 0.000 0.268 79 L C -1.139 175.554 176.870 -0.294 0.000 0.997 79 L CA -0.542 53.985 54.840 -0.522 0.000 0.818 79 L CB 1.840 43.186 42.059 -1.189 0.000 1.310 79 L HN 0.623 nan 8.230 nan 0.000 0.416 80 E N 3.930 124.009 120.200 -0.202 0.000 2.246 80 E HA 0.491 4.841 4.350 0.001 0.000 0.266 80 E C -1.531 175.056 176.600 -0.022 0.000 0.880 80 E CA -0.717 55.599 56.400 -0.139 0.000 0.762 80 E CB 2.862 32.470 29.700 -0.154 0.000 1.180 80 E HN 0.392 nan 8.360 nan 0.000 0.416 81 V N 3.033 122.988 119.914 0.069 0.000 2.380 81 V HA 0.208 4.328 4.120 0.001 0.000 0.286 81 V C 0.154 176.422 176.094 0.289 0.000 1.015 81 V CA -0.672 61.742 62.300 0.190 0.000 0.834 81 V CB 1.227 33.228 31.823 0.297 0.000 1.009 81 V HN 0.783 nan 8.190 nan 0.000 0.428 82 S N 2.954 118.769 115.700 0.191 0.000 2.634 82 S HA 0.304 4.774 4.470 0.001 0.000 0.261 82 S C 0.885 175.488 174.600 0.005 0.000 1.271 82 S CA -0.373 57.888 58.200 0.102 0.000 0.985 82 S CB 1.077 64.301 63.200 0.041 0.000 0.968 82 S HN 0.696 nan 8.310 nan 0.000 0.568 83 E N 0.511 120.488 120.200 -0.373 0.000 2.204 83 E HA -0.147 4.203 4.350 0.001 0.000 0.195 83 E C 1.883 178.445 176.600 -0.064 0.000 0.990 83 E CA 1.278 57.408 56.400 -0.450 0.000 0.821 83 E CB -0.096 29.229 29.700 -0.625 0.000 0.750 83 E HN 0.737 nan 8.360 nan 0.000 0.477 84 E N 0.840 121.014 120.200 -0.044 0.000 2.047 84 E HA -0.166 4.184 4.350 0.001 0.000 0.191 84 E C 1.700 178.326 176.600 0.044 0.000 0.987 84 E CA 0.989 57.391 56.400 0.003 0.000 0.799 84 E CB 0.002 29.699 29.700 -0.006 0.000 0.752 84 E HN 0.206 nan 8.360 nan 0.000 0.449 85 D N 0.729 121.172 120.400 0.072 0.000 2.123 85 D HA -0.181 4.460 4.640 0.001 0.000 0.196 85 D C 1.702 178.079 176.300 0.128 0.000 0.992 85 D CA 0.791 54.846 54.000 0.091 0.000 0.833 85 D CB -0.391 40.477 40.800 0.114 0.000 0.954 85 D HN 0.070 nan 8.370 nan 0.000 0.455 86 F N 2.033 121.996 119.950 0.022 0.000 2.192 86 F HA -0.221 4.307 4.527 0.000 0.000 0.301 86 F C 2.233 178.009 175.800 -0.041 0.000 1.079 86 F CA 1.214 59.218 58.000 0.007 0.000 1.303 86 F CB -0.120 38.964 39.000 0.140 0.000 1.024 86 F HN -0.137 nan 8.300 nan 0.000 0.494 87 Q N 0.247 120.013 119.800 -0.057 0.000 2.030 87 Q HA -0.179 4.161 4.340 0.001 0.000 0.204 87 Q C 2.523 178.409 176.000 -0.189 0.000 0.986 87 Q CA 2.152 57.864 55.803 -0.153 0.000 0.843 87 Q CB -1.217 27.488 28.738 -0.055 0.000 0.904 87 Q HN 0.537 nan 8.270 nan 0.000 0.420 88 S N 1.234 116.867 115.700 -0.113 0.000 2.355 88 S HA -0.133 4.338 4.470 0.001 0.000 0.222 88 S C 2.027 176.545 174.600 -0.136 0.000 1.031 88 S CA 1.058 59.199 58.200 -0.098 0.000 0.993 88 S CB -0.659 62.512 63.200 -0.047 0.000 0.859 88 S HN 0.226 nan 8.310 nan 0.000 0.453 89 L N 2.197 123.332 121.223 -0.147 0.000 1.990 89 L HA -0.084 4.256 4.340 0.001 0.000 0.213 89 L C 2.451 179.149 176.870 -0.286 0.000 1.072 89 L CA 2.014 56.760 54.840 -0.157 0.000 0.755 89 L CB -0.860 41.149 42.059 -0.084 0.000 0.889 89 L HN 0.304 nan 8.230 nan 0.000 0.432 90 K N -0.745 119.318 120.400 -0.563 0.000 2.044 90 K HA -0.232 4.088 4.320 0.001 0.000 0.210 90 K C 1.838 178.263 176.600 -0.292 0.000 1.049 90 K CA 1.941 57.872 56.287 -0.594 0.000 0.927 90 K CB -0.142 31.849 32.500 -0.849 0.000 0.713 90 K HN 0.461 nan 8.250 nan 0.000 0.443 91 N N 1.060 119.623 118.700 -0.228 0.000 2.331 91 N HA -0.116 4.625 4.740 0.001 0.000 0.180 91 N C 1.057 176.509 175.510 -0.096 0.000 1.019 91 N CA 1.119 54.087 53.050 -0.136 0.000 0.881 91 N CB -0.208 38.215 38.487 -0.108 0.000 0.972 91 N HN 0.278 nan 8.380 nan 0.000 0.435 92 D N 0.581 120.924 120.400 -0.094 0.000 2.194 92 D HA -0.027 4.613 4.640 0.001 0.000 0.204 92 D C 1.371 177.646 176.300 -0.043 0.000 0.964 92 D CA 0.823 54.790 54.000 -0.056 0.000 0.846 92 D CB 0.081 40.857 40.800 -0.039 0.000 0.962 92 D HN 0.255 nan 8.370 nan 0.000 0.490 93 Q N -0.571 119.196 119.800 -0.054 0.000 2.282 93 Q HA 0.229 4.569 4.340 0.001 0.000 0.206 93 Q C 0.879 176.863 176.000 -0.027 0.000 0.878 93 Q CA 0.273 56.062 55.803 -0.023 0.000 0.944 93 Q CB 1.361 30.104 28.738 0.007 0.000 1.100 93 Q HN 0.235 nan 8.270 nan 0.000 0.509 94 G N 2.210 110.980 108.800 -0.050 0.000 2.225 94 G HA2 -0.281 3.680 3.960 0.001 0.000 0.267 94 G HA3 -0.281 3.680 3.960 0.001 0.000 0.267 94 G C 0.176 175.056 174.900 -0.033 0.000 1.024 94 G CA 0.097 45.172 45.100 -0.041 0.000 0.784 94 G HN 0.347 nan 8.290 nan 0.000 0.507 95 I N -0.134 120.399 120.570 -0.061 0.000 2.529 95 I HA 0.208 4.379 4.170 0.001 0.000 0.284 95 I C 1.637 177.735 176.117 -0.032 0.000 1.082 95 I CA -0.171 61.110 61.300 -0.031 0.000 1.406 95 I CB 1.011 38.964 38.000 -0.078 0.000 1.405 95 I HN 0.038 nan 8.210 nan 0.000 0.548 96 L N 6.996 128.237 121.223 0.031 0.000 2.766 96 L HA 0.187 4.527 4.340 0.001 0.000 0.242 96 L C 0.228 177.143 176.870 0.075 0.000 1.136 96 L CA -0.153 54.709 54.840 0.037 0.000 0.933 96 L CB 0.183 42.266 42.059 0.040 0.000 1.241 96 L HN 0.493 nan 8.230 nan 0.000 0.522 97 V N -3.462 116.527 119.914 0.126 0.000 3.096 97 V HA 0.520 4.640 4.120 0.001 0.000 0.319 97 V C -0.360 175.885 176.094 0.252 0.000 1.082 97 V CA -1.001 61.399 62.300 0.166 0.000 1.022 97 V CB 1.534 33.463 31.823 0.178 0.000 1.103 97 V HN 0.171 nan 8.190 nan 0.000 0.455 98 D N 0.286 120.820 120.400 0.224 0.000 2.433 98 D HA 0.154 4.794 4.640 0.001 0.000 0.255 98 D C 0.728 177.144 176.300 0.193 0.000 1.226 98 D CA -0.528 53.643 54.000 0.285 0.000 1.015 98 D CB 0.345 41.259 40.800 0.190 0.000 1.091 98 D HN 0.459 nan 8.370 nan 0.000 0.527 99 F N 0.351 120.235 119.950 -0.111 0.000 2.126 99 F HA -0.108 4.419 4.527 0.000 0.000 0.299 99 F C 2.326 178.003 175.800 -0.204 0.000 1.096 99 F CA 2.150 59.826 58.000 -0.540 0.000 1.255 99 F CB -0.459 38.308 39.000 -0.389 0.000 0.997 99 F HN 0.423 nan 8.300 nan 0.000 0.479 100 A N -1.140 121.709 122.820 0.048 0.000 1.969 100 A HA -0.115 4.205 4.320 0.001 0.000 0.218 100 A C 2.248 179.811 177.584 -0.035 0.000 1.169 100 A CA 1.803 53.842 52.037 0.004 0.000 0.635 100 A CB -0.946 18.100 19.000 0.077 0.000 0.810 100 A HN 0.386 nan 8.150 nan 0.000 0.445 101 S N -1.165 114.543 115.700 0.013 0.000 2.528 101 S HA 0.057 4.527 4.470 0.001 0.000 0.219 101 S C 1.394 176.034 174.600 0.068 0.000 0.985 101 S CA 0.248 58.474 58.200 0.042 0.000 0.914 101 S CB -0.371 62.879 63.200 0.083 0.000 0.776 101 S HN 0.567 nan 8.310 nan 0.000 0.526 102 F N 3.870 123.709 119.950 -0.186 0.000 2.043 102 F HA -0.040 4.488 4.527 0.000 0.000 0.297 102 F C -1.225 174.476 175.800 -0.165 0.000 1.121 102 F CA 0.887 58.776 58.000 -0.185 0.000 1.199 102 F CB -1.696 37.036 39.000 -0.447 0.000 0.968 102 F HN 0.138 nan 8.300 nan 0.000 0.478 103 P HA -0.079 nan 4.420 nan 0.000 0.216 103 P C 1.848 178.996 177.300 -0.253 0.000 1.150 103 P CA 2.180 65.044 63.100 -0.393 0.000 0.837 103 P CB -0.612 30.929 31.700 -0.266 0.000 0.786 104 G N 0.428 109.144 108.800 -0.139 0.000 2.440 104 G HA2 -0.250 3.711 3.960 0.001 0.000 0.218 104 G HA3 -0.250 3.711 3.960 0.001 0.000 0.218 104 G C 1.550 176.396 174.900 -0.089 0.000 1.154 104 G CA 0.850 45.899 45.100 -0.084 0.000 0.767 104 G HN 0.191 nan 8.290 nan 0.000 0.552 105 K N 0.426 120.788 120.400 -0.063 0.000 2.062 105 K HA 0.115 4.435 4.320 0.001 0.000 0.205 105 K C 2.450 178.994 176.600 -0.093 0.000 1.051 105 K CA 0.483 56.755 56.287 -0.025 0.000 0.941 105 K CB -0.592 31.961 32.500 0.089 0.000 0.719 105 K HN 0.416 nan 8.250 nan 0.000 0.440 106 I N 1.035 121.483 120.570 -0.204 0.000 2.208 106 I HA -0.274 3.897 4.170 0.001 0.000 0.245 106 I C 2.298 178.235 176.117 -0.299 0.000 1.097 106 I CA 1.180 62.325 61.300 -0.258 0.000 1.363 106 I CB -0.330 37.413 38.000 -0.429 0.000 1.051 106 I HN 0.021 nan 8.210 nan 0.000 0.413 107 I N 0.019 120.384 120.570 -0.342 0.000 2.286 107 I HA -0.285 3.885 4.170 0.001 0.000 0.248 107 I C 2.588 178.564 176.117 -0.234 0.000 1.115 107 I CA 1.287 62.345 61.300 -0.403 0.000 1.392 107 I CB -0.288 37.565 38.000 -0.245 0.000 1.065 107 I HN 0.152 nan 8.210 nan 0.000 0.418 108 S N 0.613 116.216 115.700 -0.161 0.000 2.383 108 S HA -0.053 4.418 4.470 0.001 0.000 0.227 108 S C 1.978 176.465 174.600 -0.188 0.000 1.026 108 S CA 1.007 59.126 58.200 -0.136 0.000 0.981 108 S CB -0.185 62.953 63.200 -0.103 0.000 0.818 108 S HN 0.314 nan 8.310 nan 0.000 0.472 109 L N 0.963 122.078 121.223 -0.181 0.000 2.027 109 L HA -0.082 4.259 4.340 0.001 0.000 0.206 109 L C 2.184 178.947 176.870 -0.178 0.000 1.074 109 L CA 1.042 55.767 54.840 -0.192 0.000 0.745 109 L CB -0.497 41.516 42.059 -0.077 0.000 0.898 109 L HN 0.292 nan 8.230 nan 0.000 0.433 110 L N -0.432 120.676 121.223 -0.191 0.000 2.042 110 L HA -0.256 4.084 4.340 0.001 0.000 0.210 110 L C 2.587 179.383 176.870 -0.123 0.000 1.076 110 L CA 1.413 56.133 54.840 -0.200 0.000 0.749 110 L CB -0.479 41.344 42.059 -0.393 0.000 0.893 110 L HN 0.344 nan 8.230 nan 0.000 0.432 111 E N 0.474 120.608 120.200 -0.110 0.000 2.153 111 E HA -0.234 4.116 4.350 0.001 0.000 0.194 111 E C 2.092 178.630 176.600 -0.104 0.000 0.988 111 E CA 1.033 57.399 56.400 -0.057 0.000 0.811 111 E CB 0.159 29.837 29.700 -0.037 0.000 0.746 111 E HN 0.400 nan 8.360 nan 0.000 0.466 112 K N -0.198 120.080 120.400 -0.203 0.000 2.147 112 K HA -0.137 4.183 4.320 0.001 0.000 0.205 112 K C 2.235 178.777 176.600 -0.098 0.000 1.049 112 K CA 1.361 57.482 56.287 -0.276 0.000 0.936 112 K CB -0.092 31.966 32.500 -0.736 0.000 0.722 112 K HN 0.285 nan 8.250 nan 0.000 0.446 113 C N 0.665 119.938 119.300 -0.046 0.000 2.466 113 C HA 0.003 4.463 4.460 0.001 0.000 0.278 113 C C 2.486 177.493 174.990 0.028 0.000 1.288 113 C CA 0.161 59.201 59.018 0.037 0.000 1.722 113 C CB -0.631 27.130 27.740 0.035 0.000 2.017 113 C HN 0.396 nan 8.230 nan 0.000 0.488 114 I N 0.947 121.519 120.570 0.002 0.000 2.208 114 I HA -0.211 3.959 4.170 0.001 0.000 0.245 114 I C 2.167 178.290 176.117 0.009 0.000 1.097 114 I CA 1.680 62.986 61.300 0.011 0.000 1.363 114 I CB -0.303 37.708 38.000 0.018 0.000 1.051 114 I HN 0.328 nan 8.210 nan 0.000 0.413 115 L N 0.320 121.542 121.223 -0.002 0.000 2.509 115 L HA 0.194 4.534 4.340 0.001 0.000 0.222 115 L C 1.354 178.235 176.870 0.018 0.000 1.123 115 L CA -0.469 54.371 54.840 -0.000 0.000 0.856 115 L CB -0.421 41.627 42.059 -0.019 0.000 0.985 115 L HN 0.112 nan 8.230 nan 0.000 0.456 116 A N 0.747 123.589 122.820 0.038 0.000 2.531 116 A HA 0.186 4.507 4.320 0.001 0.000 0.236 116 A C 0.101 177.717 177.584 0.054 0.000 1.062 116 A CA 0.270 52.348 52.037 0.068 0.000 0.760 116 A CB 0.174 19.240 19.000 0.109 0.000 0.995 116 A HN 0.229 nan 8.150 nan 0.000 0.501 117 Q N 1.496 121.327 119.800 0.051 0.000 2.348 117 Q HA 0.338 4.678 4.340 0.001 0.000 0.271 117 Q C -2.014 174.010 176.000 0.041 0.000 1.067 117 Q CA -1.958 53.869 55.803 0.040 0.000 0.839 117 Q CB 1.156 29.912 28.738 0.029 0.000 1.354 117 Q HN 0.417 nan 8.270 nan 0.000 0.447 118 P HA -0.141 nan 4.420 nan 0.000 0.216 118 P C 0.972 178.286 177.300 0.024 0.000 1.153 118 P CA 1.602 64.721 63.100 0.033 0.000 0.858 118 P CB 0.171 31.888 31.700 0.028 0.000 0.789 119 G N -1.306 107.506 108.800 0.021 0.000 2.920 119 G HA2 -0.066 3.894 3.960 0.001 0.000 0.208 119 G HA3 -0.066 3.894 3.960 0.001 0.000 0.208 119 G C 0.132 175.043 174.900 0.019 0.000 1.159 119 G CA -0.077 45.033 45.100 0.017 0.000 0.784 119 G HN 0.179 nan 8.290 nan 0.000 0.535 120 D N 0.328 120.744 120.400 0.027 0.000 2.449 120 D HA 0.311 4.952 4.640 0.001 0.000 0.236 120 D C 0.053 176.366 176.300 0.023 0.000 1.149 120 D CA 0.815 54.836 54.000 0.035 0.000 0.878 120 D CB 1.286 42.120 40.800 0.058 0.000 1.198 120 D HN 0.032 nan 8.370 nan 0.000 0.446 121 S N 1.350 117.066 115.700 0.027 0.000 2.614 121 S HA 0.355 4.825 4.470 0.001 0.000 0.259 121 S C -2.672 171.944 174.600 0.027 0.000 1.118 121 S CA -1.150 57.058 58.200 0.014 0.000 1.065 121 S CB 0.731 63.938 63.200 0.010 0.000 1.121 121 S HN 0.249 nan 8.310 nan 0.000 0.458 122 P HA 0.445 nan 4.420 nan 0.000 0.274 122 P C -0.923 176.359 177.300 -0.030 0.000 1.246 122 P CA -0.628 62.450 63.100 -0.036 0.000 0.795 122 P CB 0.581 32.234 31.700 -0.078 0.000 1.006 123 R N 0.465 120.892 120.500 -0.123 0.000 2.621 123 R HA 0.525 4.865 4.340 0.001 0.000 0.292 123 R C -1.203 174.975 176.300 -0.204 0.000 0.969 123 R CA -0.587 55.482 56.100 -0.052 0.000 0.887 123 R CB 0.840 31.124 30.300 -0.026 0.000 1.180 123 R HN 0.261 nan 8.270 nan 0.000 0.450 124 F N 2.554 122.472 119.950 -0.053 0.000 2.425 124 F HA 0.379 4.906 4.527 0.000 0.000 0.331 124 F C 0.043 175.811 175.800 -0.053 0.000 1.085 124 F CA -0.018 57.937 58.000 -0.076 0.000 1.028 124 F CB 1.908 40.844 39.000 -0.106 0.000 1.177 124 F HN 0.487 nan 8.300 nan 0.000 0.487 125 Q N 1.597 121.446 119.800 0.082 0.000 2.472 125 Q HA 0.819 5.159 4.340 0.001 0.000 0.281 125 Q C -2.045 173.967 176.000 0.019 0.000 0.997 125 Q CA -1.371 54.470 55.803 0.064 0.000 0.828 125 Q CB 1.984 30.690 28.738 -0.052 0.000 1.443 125 Q HN 0.718 nan 8.270 nan 0.000 0.390 126 A N 1.578 124.445 122.820 0.078 0.000 2.312 126 A HA 0.785 5.106 4.320 0.001 0.000 0.326 126 A C -0.743 176.863 177.584 0.036 0.000 1.172 126 A CA -0.605 51.413 52.037 -0.032 0.000 0.821 126 A CB 1.410 20.488 19.000 0.129 0.000 1.166 126 A HN 0.493 nan 8.150 nan 0.000 0.493 127 V N 2.242 122.063 119.914 -0.154 0.000 2.709 127 V HA 0.530 4.650 4.120 0.001 0.000 0.308 127 V C -1.126 174.965 176.094 -0.005 0.000 1.062 127 V CA -0.490 61.797 62.300 -0.022 0.000 0.901 127 V CB 1.674 33.451 31.823 -0.076 0.000 1.003 127 V HN 0.835 nan 8.190 nan 0.000 0.425 128 L N 3.756 125.050 121.223 0.118 0.000 2.372 128 L HA 0.714 5.055 4.340 0.001 0.000 0.274 128 L C -0.092 176.808 176.870 0.049 0.000 0.988 128 L CA 0.373 55.282 54.840 0.114 0.000 0.833 128 L CB 1.995 44.127 42.059 0.122 0.000 1.236 128 L HN 0.733 nan 8.230 nan 0.000 0.410 129 T N 6.607 121.178 114.554 0.027 0.000 2.753 129 T HA 0.549 4.899 4.350 0.001 0.000 0.297 129 T C 0.123 174.829 174.700 0.010 0.000 0.981 129 T CA -0.050 62.065 62.100 0.024 0.000 0.956 129 T CB 0.183 69.066 68.868 0.025 0.000 0.936 129 T HN 0.384 nan 8.240 nan 0.000 0.463 130 I N 3.989 124.566 120.570 0.010 0.000 2.353 130 I HA 0.501 4.671 4.170 0.001 0.000 0.293 130 I C 0.641 176.780 176.117 0.037 0.000 0.992 130 I CA -0.668 60.637 61.300 0.009 0.000 1.268 130 I CB 1.125 39.133 38.000 0.013 0.000 1.387 130 I HN 0.371 nan 8.210 nan 0.000 0.478 131 R N 2.903 123.431 120.500 0.047 0.000 2.888 131 R HA 0.527 4.868 4.340 0.001 0.000 0.264 131 R C -0.240 176.089 176.300 0.049 0.000 1.045 131 R CA -1.038 55.088 56.100 0.044 0.000 0.962 131 R CB 1.539 31.863 30.300 0.041 0.000 1.210 131 R HN 0.742 nan 8.270 nan 0.000 0.479 132 G N -0.395 108.428 108.800 0.038 0.000 2.313 132 G HA2 0.327 4.288 3.960 0.001 0.000 0.250 132 G HA3 0.327 4.288 3.960 0.001 0.000 0.250 132 G C 0.930 175.852 174.900 0.036 0.000 1.281 132 G CA 0.694 45.814 45.100 0.032 0.000 0.917 132 G HN 0.799 nan 8.290 nan 0.000 0.501 133 G N 0.548 109.370 108.800 0.037 0.000 2.284 133 G HA2 -0.163 3.798 3.960 0.001 0.000 0.261 133 G HA3 -0.163 3.798 3.960 0.001 0.000 0.261 133 G C 0.280 175.215 174.900 0.058 0.000 0.997 133 G CA 1.154 46.277 45.100 0.039 0.000 0.621 133 G HN 1.512 nan 8.290 nan 0.000 0.534 134 E N -0.972 119.272 120.200 0.074 0.000 2.390 134 E HA 0.724 5.075 4.350 0.001 0.000 0.280 134 E C -0.406 176.259 176.600 0.109 0.000 0.992 134 E CA 0.510 56.968 56.400 0.097 0.000 0.790 134 E CB 1.597 31.343 29.700 0.076 0.000 1.248 134 E HN 1.697 nan 8.360 nan 0.000 0.447 135 S N 0.106 115.890 115.700 0.140 0.000 2.618 135 S HA 0.799 5.269 4.470 0.001 0.000 0.277 135 S C -1.158 173.535 174.600 0.156 0.000 1.138 135 S CA -0.628 57.629 58.200 0.095 0.000 0.844 135 S CB 1.764 64.945 63.200 -0.032 0.000 1.127 135 S HN 0.725 nan 8.310 nan 0.000 0.474 136 V N 2.357 122.346 119.914 0.125 0.000 2.444 136 V HA 0.555 4.676 4.120 0.001 0.000 0.294 136 V C -1.034 175.178 176.094 0.196 0.000 1.022 136 V CA -0.584 61.827 62.300 0.184 0.000 0.850 136 V CB 1.066 32.958 31.823 0.115 0.000 0.992 136 V HN 0.871 nan 8.190 nan 0.000 0.426 137 F N 6.285 126.326 119.950 0.152 0.000 2.404 137 F HA 0.738 5.266 4.527 0.000 0.000 0.339 137 F C 0.135 176.024 175.800 0.149 0.000 1.105 137 F CA -0.452 57.608 58.000 0.100 0.000 1.087 137 F CB 0.978 40.023 39.000 0.076 0.000 1.143 137 F HN 0.589 nan 8.300 nan 0.000 0.491 138 K N 5.776 125.778 120.400 -0.664 0.000 2.512 138 K HA 0.679 4.999 4.320 0.001 0.000 0.263 138 K C -1.971 174.227 176.600 -0.670 0.000 0.966 138 K CA -0.897 55.097 56.287 -0.488 0.000 0.851 138 K CB 2.252 34.646 32.500 -0.177 0.000 1.395 138 K HN 0.639 nan 8.250 nan 0.000 0.440 139 I N 2.436 122.815 120.570 -0.319 0.000 2.389 139 I HA 0.311 4.481 4.170 0.001 0.000 0.288 139 I C -0.444 175.669 176.117 -0.006 0.000 0.999 139 I CA -1.162 60.045 61.300 -0.156 0.000 1.129 139 I CB 1.966 39.949 38.000 -0.028 0.000 1.288 139 I HN 0.569 nan 8.210 nan 0.000 0.444 140 V N 2.547 122.437 119.914 -0.040 0.000 2.919 140 V HA 0.623 4.744 4.120 0.001 0.000 0.316 140 V C -0.517 175.472 176.094 -0.176 0.000 1.077 140 V CA -0.651 61.623 62.300 -0.044 0.000 0.977 140 V CB 1.946 33.708 31.823 -0.103 0.000 1.039 140 V HN 0.845 nan 8.190 nan 0.000 0.441 141 E N 2.423 122.484 120.200 -0.231 0.000 2.171 141 E HA 0.585 4.935 4.350 0.001 0.000 0.271 141 E C -1.455 174.955 176.600 -0.317 0.000 0.916 141 E CA -0.852 55.194 56.400 -0.591 0.000 0.774 141 E CB 1.877 31.216 29.700 -0.601 0.000 1.128 141 E HN 0.798 nan 8.360 nan 0.000 0.403 142 I N 4.996 125.383 120.570 -0.304 0.000 2.355 142 I HA 0.249 4.420 4.170 0.001 0.000 0.288 142 I C -0.195 175.837 176.117 -0.142 0.000 0.999 142 I CA -0.731 60.459 61.300 -0.184 0.000 1.163 142 I CB 0.968 38.876 38.000 -0.154 0.000 1.316 142 I HN 0.562 nan 8.210 nan 0.000 0.454 143 N N 4.125 122.769 118.700 -0.092 0.000 2.906 143 N HA 0.234 4.974 4.740 0.001 0.000 0.327 143 N C 0.323 175.837 175.510 0.006 0.000 1.344 143 N CA -0.826 52.204 53.050 -0.034 0.000 0.823 143 N CB 0.317 38.805 38.487 0.001 0.000 1.351 143 N HN 0.491 nan 8.380 nan 0.000 0.604 144 D N -1.760 118.669 120.400 0.047 0.000 2.371 144 D HA -0.114 4.527 4.640 0.001 0.000 0.221 144 D C 0.505 176.893 176.300 0.146 0.000 0.986 144 D CA 0.573 54.614 54.000 0.067 0.000 0.899 144 D CB -0.137 40.697 40.800 0.056 0.000 0.902 144 D HN 0.379 nan 8.370 nan 0.000 0.530 145 F N 2.096 122.027 119.950 -0.032 0.000 2.514 145 F HA 0.232 4.760 4.527 0.001 0.000 0.281 145 F C 0.383 176.163 175.800 -0.035 0.000 1.060 145 F CA 0.342 58.324 58.000 -0.029 0.000 1.397 145 F CB 0.423 39.407 39.000 -0.026 0.000 1.129 145 F HN -0.116 nan 8.300 nan 0.000 0.620 146 K N -0.177 120.072 120.400 -0.250 0.000 2.614 146 K HA 0.261 4.582 4.320 0.001 0.000 0.293 146 K C -1.506 174.966 176.600 -0.214 0.000 1.045 146 K CA -0.968 55.088 56.287 -0.385 0.000 0.880 146 K CB 1.472 33.563 32.500 -0.681 0.000 1.552 146 K HN 0.085 nan 8.250 nan 0.000 0.404 147 Q N 1.371 121.049 119.800 -0.204 0.000 2.290 147 Q HA 0.462 4.802 4.340 0.001 0.000 0.259 147 Q C -1.703 174.211 176.000 -0.144 0.000 0.941 147 Q CA -0.987 54.721 55.803 -0.158 0.000 0.912 147 Q CB 1.261 29.914 28.738 -0.142 0.000 1.244 147 Q HN 0.527 nan 8.270 nan 0.000 0.441 148 L N 7.253 128.406 121.223 -0.117 0.000 2.372 148 L HA 0.597 4.938 4.340 0.001 0.000 0.274 148 L C -2.655 174.182 176.870 -0.054 0.000 0.988 148 L CA -2.137 52.644 54.840 -0.098 0.000 0.833 148 L CB 1.927 43.930 42.059 -0.094 0.000 1.236 148 L HN 0.552 nan 8.230 nan 0.000 0.410 149 P HA 0.223 nan 4.420 nan 0.000 0.282 149 P C -0.194 177.094 177.300 -0.019 0.000 1.262 149 P CA 0.009 63.100 63.100 -0.014 0.000 0.773 149 P CB 0.737 32.420 31.700 -0.029 0.000 0.879 150 H N 2.704 121.785 119.070 0.020 0.000 2.520 150 H HA 0.316 4.872 4.556 0.000 0.000 0.279 150 H C 0.818 176.196 175.328 0.084 0.000 0.990 150 H CA 0.521 56.614 56.048 0.075 0.000 1.288 150 H CB 1.004 30.856 29.762 0.151 0.000 1.446 150 H HN 0.359 nan 8.280 nan 0.000 0.538 151 I N 0.256 120.932 120.570 0.176 0.000 2.882 151 I HA 0.152 4.322 4.170 0.001 0.000 0.298 151 I C -1.298 174.891 176.117 0.120 0.000 1.462 151 I CA -0.310 61.088 61.300 0.163 0.000 1.000 151 I CB 2.652 40.786 38.000 0.223 0.000 1.340 151 I HN -0.162 nan 8.210 nan 0.000 0.462 152 T N 6.851 121.496 114.554 0.152 0.000 3.011 152 T HA 0.585 4.935 4.350 0.001 0.000 0.303 152 T C -1.051 173.782 174.700 0.222 0.000 0.997 152 T CA -0.418 61.768 62.100 0.143 0.000 1.007 152 T CB 1.403 70.322 68.868 0.084 0.000 1.017 152 T HN 0.308 nan 8.240 nan 0.000 0.443 153 L N 2.211 123.630 121.223 0.327 0.000 2.410 153 L HA 0.784 5.124 4.340 0.001 0.000 0.270 153 L C 0.097 177.179 176.870 0.353 0.000 0.983 153 L CA -1.306 53.738 54.840 0.340 0.000 0.822 153 L CB 1.875 44.208 42.059 0.456 0.000 1.285 153 L HN 0.736 nan 8.230 nan 0.000 0.409 154 A N 3.083 126.008 122.820 0.175 0.000 2.354 154 A HA 0.688 5.009 4.320 0.001 0.000 0.281 154 A C -0.998 176.631 177.584 0.075 0.000 1.174 154 A CA 0.046 52.182 52.037 0.165 0.000 0.828 154 A CB -0.080 18.973 19.000 0.089 0.000 1.099 154 A HN 0.462 nan 8.150 nan 0.000 0.516 155 F N 1.263 121.263 119.950 0.082 0.000 2.507 155 F HA 0.617 5.144 4.527 0.000 0.000 0.327 155 F C 0.965 176.812 175.800 0.077 0.000 1.068 155 F CA -0.413 57.627 58.000 0.067 0.000 0.965 155 F CB 2.030 41.058 39.000 0.047 0.000 1.192 155 F HN 0.713 nan 8.300 nan 0.000 0.476 156 R N 1.548 122.179 120.500 0.218 0.000 2.732 156 R HA 0.708 5.048 4.340 0.001 0.000 0.278 156 R C -3.117 173.267 176.300 0.140 0.000 0.976 156 R CA -2.134 54.053 56.100 0.145 0.000 0.963 156 R CB 0.948 31.286 30.300 0.063 0.000 1.150 156 R HN 0.206 nan 8.270 nan 0.000 0.478 157 P HA 0.166 nan 4.420 nan 0.000 0.271 157 P C 0.144 177.392 177.300 -0.086 0.000 1.218 157 P CA 0.893 63.938 63.100 -0.092 0.000 0.780 157 P CB 0.928 32.588 31.700 -0.066 0.000 0.901 158 G N 2.086 110.790 108.800 -0.161 0.000 2.615 158 G HA2 -0.170 3.790 3.960 0.001 0.000 0.218 158 G HA3 -0.170 3.790 3.960 0.001 0.000 0.218 158 G C -0.631 174.283 174.900 0.024 0.000 1.339 158 G CA -0.725 44.338 45.100 -0.063 0.000 0.884 158 G HN 0.540 nan 8.290 nan 0.000 0.559 159 N N 0.000 118.698 118.700 -0.004 0.000 1.763 159 N HA 0.000 4.740 4.740 0.001 0.000 0.220 159 N CA 0.000 53.009 53.050 -0.068 0.000 0.885 159 N CB 0.000 38.405 38.487 -0.137 0.000 1.341 159 N HN 0.000 nan 8.380 nan 0.000 0.667