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 3juo_1_A DATA FIRST_RESID 10 DATA SEQUENCE TSENRAQVAA RQHNRKIVEQ YMHTRGEARL KRHLLFTEDG VGGLWTTDSG DATA SEQUENCE QPIAIRGREK LGEHAVWSLQ CFPDWVWTDI QIFETQDPNW FWVECRGEGA DATA SEQUENCE IVFPGYPRGQ YRNHFLHSFR FENGLIKEQR EFMNPCEQFR SLGIEVPEVR DATA SEQUENCE RDGLPS 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.700 174.700 -0.000 0.000 1.109 10 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 10 T CB 0.000 68.868 68.868 0.000 0.000 0.612 11 S N 0.455 116.154 115.700 -0.000 0.000 2.556 11 S HA 0.166 4.636 4.470 -0.000 0.000 0.216 11 S C 1.113 175.713 174.600 -0.001 0.000 0.970 11 S CA 0.170 58.370 58.200 -0.001 0.000 0.912 11 S CB -0.209 62.990 63.200 -0.002 0.000 0.790 11 S HN 0.692 nan 8.310 nan 0.000 0.504 12 E N 2.975 123.176 120.200 0.000 0.000 2.028 12 E HA 0.020 4.370 4.350 -0.000 0.000 0.191 12 E C 1.809 178.410 176.600 0.002 0.000 0.988 12 E CA 1.254 57.655 56.400 0.002 0.000 0.799 12 E CB -0.315 29.387 29.700 0.003 0.000 0.755 12 E HN 0.457 nan 8.360 nan 0.000 0.447 13 N N 0.351 119.052 118.700 0.001 0.000 2.289 13 N HA -0.129 4.611 4.740 -0.000 0.000 0.184 13 N C 1.683 177.194 175.510 0.001 0.000 1.016 13 N CA 0.744 53.795 53.050 0.001 0.000 0.872 13 N CB -0.098 38.389 38.487 0.000 0.000 0.973 13 N HN 0.043 nan 8.380 nan 0.000 0.433 14 R N 0.529 121.029 120.500 -0.000 0.000 2.119 14 R HA 0.134 4.474 4.340 -0.000 0.000 0.222 14 R C 2.092 178.391 176.300 -0.002 0.000 1.088 14 R CA 0.925 57.025 56.100 -0.001 0.000 0.984 14 R CB -0.056 30.243 30.300 -0.001 0.000 0.884 14 R HN 0.157 nan 8.270 nan 0.000 0.447 15 A N 0.586 123.405 122.820 -0.003 0.000 1.873 15 A HA -0.175 4.145 4.320 -0.000 0.000 0.215 15 A C 1.925 179.506 177.584 -0.004 0.000 1.186 15 A CA 1.060 53.093 52.037 -0.007 0.000 0.616 15 A CB -0.360 18.636 19.000 -0.007 0.000 0.823 15 A HN 0.264 nan 8.150 nan 0.000 0.442 16 Q N -0.117 119.684 119.800 0.001 0.000 2.030 16 Q HA -0.151 4.189 4.340 -0.000 0.000 0.204 16 Q C 2.331 178.335 176.000 0.007 0.000 0.986 16 Q CA 1.808 57.614 55.803 0.005 0.000 0.843 16 Q CB -1.012 27.730 28.738 0.006 0.000 0.904 16 Q HN 0.465 nan 8.270 nan 0.000 0.420 17 V N 1.638 121.555 119.914 0.005 0.000 2.332 17 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 17 V C 2.511 178.614 176.094 0.015 0.000 1.055 17 V CA 1.823 64.128 62.300 0.009 0.000 1.038 17 V CB -1.231 30.596 31.823 0.006 0.000 0.651 17 V HN 0.384 nan 8.190 nan 0.000 0.450 18 A N 0.150 122.975 122.820 0.009 0.000 1.892 18 A HA -0.217 4.102 4.320 -0.000 0.000 0.218 18 A C 2.445 180.038 177.584 0.015 0.000 1.188 18 A CA 2.471 54.514 52.037 0.010 0.000 0.631 18 A CB -0.950 18.047 19.000 -0.005 0.000 0.822 18 A HN 0.617 nan 8.150 nan 0.000 0.447 19 A N -0.641 122.179 122.820 -0.001 0.000 1.933 19 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 19 A C 2.244 179.844 177.584 0.027 0.000 1.175 19 A CA 1.862 53.894 52.037 -0.010 0.000 0.628 19 A CB -0.458 18.535 19.000 -0.012 0.000 0.814 19 A HN 0.604 nan 8.150 nan 0.000 0.444 20 R N -0.615 119.916 120.500 0.053 0.000 2.062 20 R HA -0.117 4.223 4.340 -0.000 0.000 0.229 20 R C 2.320 178.701 176.300 0.134 0.000 1.128 20 R CA 1.636 57.811 56.100 0.124 0.000 0.960 20 R CB -0.334 30.005 30.300 0.065 0.000 0.855 20 R HN 0.631 nan 8.270 nan 0.000 0.432 21 Q N -1.127 118.712 119.800 0.066 0.000 2.124 21 Q HA -0.233 4.107 4.340 -0.000 0.000 0.202 21 Q C 1.928 177.915 176.000 -0.022 0.000 0.977 21 Q CA 1.988 57.809 55.803 0.029 0.000 0.850 21 Q CB -0.173 28.577 28.738 0.020 0.000 0.901 21 Q HN 0.556 nan 8.270 nan 0.000 0.429 22 H N 0.649 119.656 119.070 -0.106 0.000 2.299 22 H HA -0.064 4.492 4.556 -0.000 0.000 0.302 22 H C 1.722 176.882 175.328 -0.281 0.000 1.078 22 H CA 1.771 57.731 56.048 -0.148 0.000 1.323 22 H CB 0.151 29.842 29.762 -0.118 0.000 1.381 22 H HN 0.157 nan 8.280 nan 0.000 0.498 23 N N 0.528 119.076 118.700 -0.253 0.000 2.104 23 N HA -0.187 4.553 4.740 -0.000 0.000 0.190 23 N C 2.052 176.972 175.510 -0.984 0.000 1.024 23 N CA 1.365 53.868 53.050 -0.913 0.000 0.853 23 N CB -0.450 37.288 38.487 -1.249 0.000 1.008 23 N HN 0.428 nan 8.380 nan 0.000 0.424 24 R N 1.197 121.299 120.500 -0.664 0.000 2.105 24 R HA -0.062 4.278 4.340 -0.000 0.000 0.239 24 R C 1.467 177.530 176.300 -0.395 0.000 1.135 24 R CA 1.213 56.977 56.100 -0.561 0.000 0.967 24 R CB 0.156 30.389 30.300 -0.112 0.000 0.861 24 R HN -0.002 nan 8.270 nan 0.000 0.442 25 K N 0.485 120.691 120.400 -0.323 0.000 2.148 25 K HA -0.083 4.237 4.320 -0.000 0.000 0.204 25 K C 1.978 178.417 176.600 -0.267 0.000 1.050 25 K CA 0.823 56.956 56.287 -0.258 0.000 0.942 25 K CB -0.206 32.148 32.500 -0.244 0.000 0.724 25 K HN 0.272 nan 8.250 nan 0.000 0.446 26 I N 0.829 121.196 120.570 -0.338 0.000 2.202 26 I HA -0.189 3.981 4.170 -0.000 0.000 0.242 26 I C 2.347 178.326 176.117 -0.231 0.000 1.091 26 I CA 0.872 62.049 61.300 -0.204 0.000 1.368 26 I CB -1.143 36.831 38.000 -0.043 0.000 1.058 26 I HN -0.180 nan 8.210 nan 0.000 0.410 27 V N 0.974 120.637 119.914 -0.418 0.000 2.287 27 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 27 V C 2.463 178.335 176.094 -0.371 0.000 1.053 27 V CA 1.831 63.741 62.300 -0.651 0.000 1.027 27 V CB -0.819 30.494 31.823 -0.850 0.000 0.646 27 V HN 0.399 nan 8.190 nan 0.000 0.447 28 E N -0.464 119.602 120.200 -0.224 0.000 2.085 28 E HA -0.291 4.059 4.350 -0.000 0.000 0.194 28 E C 2.343 178.995 176.600 0.086 0.000 0.994 28 E CA 1.529 57.912 56.400 -0.028 0.000 0.801 28 E CB -0.145 29.574 29.700 0.032 0.000 0.743 28 E HN 0.643 nan 8.360 nan 0.000 0.453 29 Q N -0.330 119.475 119.800 0.008 0.000 2.046 29 Q HA -0.209 4.131 4.340 -0.000 0.000 0.200 29 Q C 1.977 178.017 176.000 0.067 0.000 0.975 29 Q CA 1.281 57.111 55.803 0.045 0.000 0.836 29 Q CB -0.152 28.579 28.738 -0.011 0.000 0.896 29 Q HN 0.382 nan 8.270 nan 0.000 0.428 30 Y N 0.340 120.577 120.300 -0.105 0.000 2.081 30 Y HA -0.306 4.244 4.550 -0.000 0.000 0.280 30 Y C 2.076 177.949 175.900 -0.045 0.000 1.163 30 Y CA 1.884 59.938 58.100 -0.076 0.000 1.135 30 Y CB 0.017 38.366 38.460 -0.185 0.000 0.970 30 Y HN 0.193 nan 8.280 nan 0.000 0.498 31 M N -0.852 118.796 119.600 0.081 0.000 2.296 31 M HA -0.177 4.303 4.480 -0.000 0.000 0.265 31 M C 1.277 177.542 176.300 -0.058 0.000 1.064 31 M CA 1.582 56.831 55.300 -0.086 0.000 1.109 31 M CB -1.102 31.310 32.600 -0.314 0.000 1.396 31 M HN 0.406 nan 8.290 nan 0.000 0.430 32 H N -0.628 118.502 119.070 0.100 0.000 2.529 32 H HA 0.217 4.773 4.556 -0.000 0.000 0.277 32 H C 0.016 175.390 175.328 0.077 0.000 1.004 32 H CA 0.086 56.188 56.048 0.091 0.000 1.167 32 H CB 0.067 29.851 29.762 0.036 0.000 1.445 32 H HN 0.164 nan 8.280 nan 0.000 0.554 33 T N 2.225 116.870 114.554 0.152 0.000 2.870 33 T HA 0.336 4.686 4.350 -0.000 0.000 0.300 33 T C 0.730 175.491 174.700 0.102 0.000 0.989 33 T CA 0.027 62.182 62.100 0.091 0.000 1.139 33 T CB 1.249 70.126 68.868 0.015 0.000 0.920 33 T HN 0.289 nan 8.240 nan 0.000 0.537 34 R N 0.821 121.368 120.500 0.078 0.000 2.817 34 R HA 0.652 4.992 4.340 -0.000 0.000 0.268 34 R C 0.876 177.208 176.300 0.054 0.000 1.027 34 R CA -0.488 55.650 56.100 0.065 0.000 0.928 34 R CB 1.582 31.912 30.300 0.050 0.000 1.228 34 R HN 0.847 nan 8.270 nan 0.000 0.469 35 G N 1.153 109.983 108.800 0.050 0.000 2.614 35 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.303 35 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.303 35 G C 0.666 175.595 174.900 0.049 0.000 1.270 35 G CA 0.574 45.700 45.100 0.044 0.000 0.988 35 G HN 0.639 nan 8.290 nan 0.000 0.551 36 E N 0.468 120.693 120.200 0.041 0.000 2.160 36 E HA -0.103 4.247 4.350 -0.000 0.000 0.195 36 E C 2.943 179.574 176.600 0.052 0.000 0.991 36 E CA 1.593 58.019 56.400 0.043 0.000 0.810 36 E CB -0.615 29.105 29.700 0.035 0.000 0.742 36 E HN 0.837 nan 8.360 nan 0.000 0.466 37 A N 1.280 124.129 122.820 0.048 0.000 2.070 37 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 37 A C 2.083 179.704 177.584 0.061 0.000 1.159 37 A CA 1.049 53.116 52.037 0.049 0.000 0.656 37 A CB -0.435 18.588 19.000 0.039 0.000 0.800 37 A HN 0.122 nan 8.150 nan 0.000 0.453 38 R N -0.467 120.073 120.500 0.067 0.000 2.152 38 R HA -0.027 4.313 4.340 -0.000 0.000 0.232 38 R C 1.648 178.018 176.300 0.116 0.000 1.117 38 R CA 1.181 57.330 56.100 0.080 0.000 0.981 38 R CB -0.489 29.861 30.300 0.083 0.000 0.870 38 R HN 0.529 nan 8.270 nan 0.000 0.451 39 L N 0.519 121.810 121.223 0.112 0.000 2.349 39 L HA -0.179 4.161 4.340 -0.000 0.000 0.220 39 L C 1.546 178.574 176.870 0.264 0.000 1.130 39 L CA 1.382 56.309 54.840 0.145 0.000 0.791 39 L CB -0.164 41.958 42.059 0.104 0.000 0.918 39 L HN 0.148 nan 8.230 nan 0.000 0.444 40 K N -0.951 119.567 120.400 0.197 0.000 2.374 40 K HA 0.092 4.412 4.320 -0.000 0.000 0.202 40 K C 1.721 178.336 176.600 0.024 0.000 1.040 40 K CA -0.215 56.136 56.287 0.107 0.000 1.085 40 K CB 0.514 33.034 32.500 0.034 0.000 0.873 40 K HN 0.076 nan 8.250 nan 0.000 0.539 41 R N 1.357 121.939 120.500 0.138 0.000 2.189 41 R HA -0.105 4.235 4.340 -0.000 0.000 0.218 41 R C 2.129 178.581 176.300 0.253 0.000 1.074 41 R CA 1.195 57.365 56.100 0.118 0.000 0.991 41 R CB -0.067 30.267 30.300 0.057 0.000 0.883 41 R HN 0.393 nan 8.270 nan 0.000 0.457 42 H N -0.062 119.135 119.070 0.212 0.000 2.489 42 H HA -0.117 4.439 4.556 -0.000 0.000 0.295 42 H C 1.617 177.117 175.328 0.286 0.000 1.082 42 H CA 0.922 57.115 56.048 0.243 0.000 1.295 42 H CB -0.459 29.348 29.762 0.075 0.000 1.380 42 H HN 0.279 nan 8.280 nan 0.000 0.548 43 L N 0.737 121.796 121.223 -0.275 0.000 2.549 43 L HA -0.033 4.307 4.340 -0.000 0.000 0.229 43 L C 2.180 179.075 176.870 0.042 0.000 1.158 43 L CA 0.268 55.017 54.840 -0.153 0.000 0.842 43 L CB -0.186 41.736 42.059 -0.229 0.000 0.952 43 L HN 0.203 nan 8.230 nan 0.000 0.452 44 L N -1.494 119.802 121.223 0.122 0.000 2.554 44 L HA 0.066 4.406 4.340 -0.000 0.000 0.226 44 L C 0.428 177.275 176.870 -0.038 0.000 1.137 44 L CA 0.063 54.928 54.840 0.042 0.000 0.863 44 L CB -0.149 41.918 42.059 0.012 0.000 0.985 44 L HN 0.050 nan 8.230 nan 0.000 0.451 45 F N -0.079 119.896 119.950 0.041 0.000 2.403 45 F HA 0.234 4.761 4.527 -0.000 0.000 0.326 45 F C 1.398 177.206 175.800 0.013 0.000 1.081 45 F CA -0.879 57.131 58.000 0.016 0.000 1.041 45 F CB 1.078 40.103 39.000 0.042 0.000 1.234 45 F HN -0.142 nan 8.300 nan 0.000 0.503 46 T N -1.840 112.823 114.554 0.182 0.000 2.766 46 T HA 0.083 4.433 4.350 -0.000 0.000 0.295 46 T C 0.963 175.744 174.700 0.136 0.000 1.024 46 T CA -0.500 61.671 62.100 0.118 0.000 1.018 46 T CB 0.875 69.785 68.868 0.070 0.000 1.002 46 T HN 0.641 nan 8.240 nan 0.000 0.532 47 E N 0.825 121.079 120.200 0.089 0.000 2.085 47 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 47 E C 1.456 178.088 176.600 0.053 0.000 0.994 47 E CA 1.702 58.145 56.400 0.072 0.000 0.801 47 E CB -0.363 29.367 29.700 0.050 0.000 0.743 47 E HN 0.897 nan 8.360 nan 0.000 0.453 48 D N -0.992 119.435 120.400 0.046 0.000 2.325 48 D HA 0.082 4.722 4.640 -0.000 0.000 0.234 48 D C 0.633 176.953 176.300 0.032 0.000 1.122 48 D CA 0.170 54.186 54.000 0.027 0.000 0.850 48 D CB -0.545 40.267 40.800 0.019 0.000 0.921 48 D HN 0.117 nan 8.370 nan 0.000 0.513 49 G N -0.227 108.614 108.800 0.069 0.000 2.544 49 G HA2 0.406 4.365 3.960 -0.000 0.000 0.242 49 G HA3 0.406 4.365 3.960 -0.000 0.000 0.242 49 G C -0.393 174.529 174.900 0.037 0.000 1.247 49 G CA -0.426 44.755 45.100 0.133 0.000 0.840 49 G HN 0.138 nan 8.290 nan 0.000 0.578 50 V N 1.047 121.005 119.914 0.073 0.000 2.540 50 V HA 0.808 4.928 4.120 -0.000 0.000 0.302 50 V C 0.703 176.832 176.094 0.058 0.000 1.035 50 V CA -0.170 62.139 62.300 0.016 0.000 0.873 50 V CB 1.536 33.396 31.823 0.062 0.000 0.992 50 V HN 1.084 nan 8.190 nan 0.000 0.428 51 G N 1.509 110.281 108.800 -0.047 0.000 2.533 51 G HA2 0.903 4.862 3.960 -0.000 0.000 0.304 51 G HA3 0.903 4.862 3.960 -0.000 0.000 0.304 51 G C -0.317 174.647 174.900 0.106 0.000 1.263 51 G CA -0.182 44.942 45.100 0.040 0.000 0.964 51 G HN 1.318 nan 8.290 nan 0.000 0.479 52 G N -1.206 107.714 108.800 0.201 0.000 2.351 52 G HA2 0.478 4.437 3.960 -0.000 0.000 0.279 52 G HA3 0.478 4.437 3.960 -0.000 0.000 0.279 52 G C -2.018 173.061 174.900 0.298 0.000 1.297 52 G CA -0.570 44.656 45.100 0.211 0.000 0.886 52 G HN 1.285 nan 8.290 nan 0.000 0.493 53 L N 0.969 122.306 121.223 0.190 0.000 2.265 53 L HA 0.637 4.976 4.340 -0.000 0.000 0.289 53 L C 0.451 177.367 176.870 0.076 0.000 1.033 53 L CA -0.702 54.227 54.840 0.149 0.000 0.814 53 L CB 0.716 42.845 42.059 0.117 0.000 1.203 53 L HN 0.686 nan 8.230 nan 0.000 0.423 54 W N 3.037 124.129 121.300 -0.347 0.000 3.211 54 W HA 0.104 4.764 4.660 -0.000 0.000 0.292 54 W C 0.105 176.511 176.519 -0.188 0.000 1.268 54 W CA 0.229 57.356 57.345 -0.363 0.000 1.702 54 W CB 0.511 29.532 29.460 -0.732 0.000 1.092 54 W HN 0.574 nan 8.180 nan 0.000 0.643 55 T N -0.688 113.884 114.554 0.031 0.000 2.963 55 T HA 0.372 4.721 4.350 -0.000 0.000 0.343 55 T C -0.027 174.695 174.700 0.037 0.000 1.146 55 T CA -0.343 61.805 62.100 0.080 0.000 1.016 55 T CB 1.237 70.191 68.868 0.144 0.000 1.046 55 T HN -0.108 nan 8.240 nan 0.000 0.496 56 T N -0.734 113.829 114.554 0.016 0.000 2.926 56 T HA 0.452 4.802 4.350 -0.000 0.000 0.289 56 T C 0.865 175.603 174.700 0.063 0.000 1.054 56 T CA -0.475 61.641 62.100 0.026 0.000 1.015 56 T CB 1.633 70.496 68.868 -0.007 0.000 1.167 56 T HN 0.375 nan 8.240 nan 0.000 0.526 57 D N 0.832 121.308 120.400 0.126 0.000 2.178 57 D HA -0.175 4.465 4.640 -0.000 0.000 0.201 57 D C 2.021 178.397 176.300 0.126 0.000 0.980 57 D CA 1.572 55.703 54.000 0.220 0.000 0.842 57 D CB -0.445 40.583 40.800 0.380 0.000 0.948 57 D HN 0.556 nan 8.370 nan 0.000 0.472 58 S N -1.415 114.329 115.700 0.073 0.000 2.489 58 S HA 0.226 4.696 4.470 -0.000 0.000 0.228 58 S C 2.071 176.680 174.600 0.015 0.000 0.995 58 S CA 0.586 58.806 58.200 0.033 0.000 0.934 58 S CB -0.431 62.772 63.200 0.005 0.000 0.771 58 S HN 0.710 nan 8.310 nan 0.000 0.522 59 G N 0.164 108.972 108.800 0.013 0.000 2.225 59 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.254 59 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.254 59 G C -0.033 174.838 174.900 -0.047 0.000 0.988 59 G CA 0.303 45.404 45.100 0.002 0.000 0.625 59 G HN 0.568 nan 8.290 nan 0.000 0.527 60 Q N 0.845 120.593 119.800 -0.086 0.000 2.222 60 Q HA 0.510 4.849 4.340 -0.000 0.000 0.252 60 Q C -2.455 173.380 176.000 -0.275 0.000 0.926 60 Q CA -2.042 53.660 55.803 -0.167 0.000 0.899 60 Q CB 1.274 29.925 28.738 -0.145 0.000 1.250 60 Q HN 0.210 nan 8.270 nan 0.000 0.441 61 P HA 0.049 nan 4.420 nan 0.000 0.266 61 P C -0.390 176.607 177.300 -0.505 0.000 1.195 61 P CA -0.070 62.578 63.100 -0.753 0.000 0.768 61 P CB 0.462 31.211 31.700 -1.584 0.000 0.838 62 I N 2.229 122.570 120.570 -0.381 0.000 2.241 62 I HA 0.268 4.437 4.170 -0.000 0.000 0.294 62 I C 0.620 176.552 176.117 -0.309 0.000 1.145 62 I CA -0.681 60.453 61.300 -0.278 0.000 1.261 62 I CB -0.925 36.979 38.000 -0.160 0.000 1.475 62 I HN 0.266 nan 8.210 nan 0.000 0.533 63 A N 7.753 130.365 122.820 -0.346 0.000 2.276 63 A HA 0.782 5.102 4.320 -0.000 0.000 0.316 63 A C -0.157 177.310 177.584 -0.196 0.000 1.229 63 A CA -0.457 51.446 52.037 -0.224 0.000 0.851 63 A CB 0.496 19.367 19.000 -0.215 0.000 1.165 63 A HN 0.553 nan 8.150 nan 0.000 0.513 64 I N 2.752 123.204 120.570 -0.196 0.000 2.328 64 I HA 0.341 4.511 4.170 -0.000 0.000 0.287 64 I C 0.249 176.257 176.117 -0.182 0.000 1.012 64 I CA -0.133 61.009 61.300 -0.263 0.000 1.195 64 I CB 1.318 39.054 38.000 -0.440 0.000 1.350 64 I HN 0.587 nan 8.210 nan 0.000 0.464 65 R N 5.043 125.458 120.500 -0.140 0.000 2.255 65 R HA 0.733 5.072 4.340 -0.000 0.000 0.326 65 R C 0.032 176.276 176.300 -0.093 0.000 0.986 65 R CA -0.642 55.401 56.100 -0.094 0.000 0.847 65 R CB 1.581 31.841 30.300 -0.066 0.000 1.111 65 R HN 0.923 nan 8.270 nan 0.000 0.452 66 G N 1.552 110.300 108.800 -0.087 0.000 2.697 66 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.686 66 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.686 66 G C 0.105 174.963 174.900 -0.071 0.000 1.179 66 G CA -0.552 44.515 45.100 -0.055 0.000 0.765 66 G HN 0.678 nan 8.290 nan 0.000 0.649 67 R N 0.280 120.778 120.500 -0.004 0.000 2.081 67 R HA -0.077 4.263 4.340 -0.000 0.000 0.235 67 R C 2.324 178.656 176.300 0.052 0.000 1.131 67 R CA 2.190 58.325 56.100 0.059 0.000 0.960 67 R CB -0.207 30.176 30.300 0.139 0.000 0.856 67 R HN 0.756 nan 8.270 nan 0.000 0.436 68 E N 0.135 120.347 120.200 0.019 0.000 2.051 68 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 68 E C 1.897 178.442 176.600 -0.091 0.000 0.991 68 E CA 1.328 57.713 56.400 -0.025 0.000 0.799 68 E CB 0.210 29.904 29.700 -0.011 0.000 0.748 68 E HN 0.208 nan 8.360 nan 0.000 0.449 69 K N 0.242 120.593 120.400 -0.082 0.000 2.097 69 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 69 K C 2.267 178.801 176.600 -0.109 0.000 1.049 69 K CA 0.780 57.010 56.287 -0.095 0.000 0.933 69 K CB -0.199 32.239 32.500 -0.103 0.000 0.717 69 K HN 0.220 nan 8.250 nan 0.000 0.442 70 L N 0.354 121.486 121.223 -0.151 0.000 2.042 70 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 70 L C 2.595 179.396 176.870 -0.114 0.000 1.076 70 L CA 1.543 56.288 54.840 -0.159 0.000 0.749 70 L CB -0.985 40.895 42.059 -0.299 0.000 0.893 70 L HN 0.318 nan 8.230 nan 0.000 0.432 71 G N -0.350 108.254 108.800 -0.326 0.000 2.459 71 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 71 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 71 G C 1.402 176.160 174.900 -0.236 0.000 1.183 71 G CA 0.862 45.566 45.100 -0.661 0.000 0.776 71 G HN 0.428 nan 8.290 nan 0.000 0.552 72 E N -0.638 119.480 120.200 -0.137 0.000 2.110 72 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 72 E C 2.149 178.782 176.600 0.055 0.000 0.988 72 E CA 1.124 57.504 56.400 -0.034 0.000 0.804 72 E CB -0.200 29.482 29.700 -0.031 0.000 0.745 72 E HN 0.709 nan 8.360 nan 0.000 0.458 73 H N -0.227 118.822 119.070 -0.035 0.000 2.502 73 H HA 0.139 4.695 4.556 -0.000 0.000 0.283 73 H C 1.809 177.242 175.328 0.175 0.000 1.015 73 H CA 0.986 57.057 56.048 0.038 0.000 1.298 73 H CB 0.187 29.913 29.762 -0.061 0.000 1.411 73 H HN 0.155 nan 8.280 nan 0.000 0.556 74 A N -0.097 122.829 122.820 0.177 0.000 2.014 74 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 74 A C 2.395 180.044 177.584 0.108 0.000 1.163 74 A CA 1.199 53.328 52.037 0.154 0.000 0.652 74 A CB -0.593 18.488 19.000 0.135 0.000 0.808 74 A HN 0.312 nan 8.150 nan 0.000 0.449 75 V N -1.843 118.119 119.914 0.081 0.000 2.261 75 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 75 V C 2.202 178.340 176.094 0.072 0.000 1.047 75 V CA 1.866 64.203 62.300 0.062 0.000 1.015 75 V CB -1.195 30.654 31.823 0.043 0.000 0.642 75 V HN 0.895 nan 8.190 nan 0.000 0.446 76 W N 0.987 122.216 121.300 -0.118 0.000 2.338 76 W HA -0.264 4.396 4.660 -0.000 0.000 0.304 76 W C 2.877 179.309 176.519 -0.145 0.000 1.212 76 W CA 2.067 59.310 57.345 -0.169 0.000 1.264 76 W CB -0.344 28.935 29.460 -0.301 0.000 1.142 76 W HN 0.185 nan 8.180 nan 0.000 0.512 77 S N -0.136 115.594 115.700 0.050 0.000 2.423 77 S HA -0.173 4.297 4.470 -0.000 0.000 0.231 77 S C 1.786 176.350 174.600 -0.061 0.000 1.014 77 S CA 1.353 59.530 58.200 -0.038 0.000 0.965 77 S CB -0.577 62.783 63.200 0.266 0.000 0.785 77 S HN 0.263 nan 8.310 nan 0.000 0.495 78 L N 1.629 122.834 121.223 -0.029 0.000 2.313 78 L HA 0.182 4.522 4.340 -0.000 0.000 0.214 78 L C 2.727 179.551 176.870 -0.078 0.000 1.119 78 L CA 2.032 56.865 54.840 -0.011 0.000 0.809 78 L CB -1.135 40.937 42.059 0.021 0.000 0.933 78 L HN 0.498 nan 8.230 nan 0.000 0.449 79 Q N -1.925 117.773 119.800 -0.170 0.000 2.096 79 Q HA -0.151 4.188 4.340 -0.000 0.000 0.197 79 Q C 2.352 178.155 176.000 -0.328 0.000 0.964 79 Q CA 1.860 57.536 55.803 -0.212 0.000 0.838 79 Q CB -1.538 27.072 28.738 -0.212 0.000 0.906 79 Q HN 0.654 nan 8.270 nan 0.000 0.444 80 C N -1.152 117.792 119.300 -0.593 0.000 2.467 80 C HA 0.263 4.723 4.460 -0.000 0.000 0.279 80 C C 0.736 175.222 174.990 -0.840 0.000 1.347 80 C CA -0.105 58.418 59.018 -0.825 0.000 1.748 80 C CB -0.643 26.209 27.740 -1.479 0.000 1.977 80 C HN 0.650 nan 8.230 nan 0.000 0.501 81 F N 0.967 120.810 119.950 -0.179 0.000 2.622 81 F HA 0.291 4.818 4.527 -0.000 0.000 0.338 81 F C -1.504 174.302 175.800 0.011 0.000 1.334 81 F CA -1.565 56.409 58.000 -0.044 0.000 1.179 81 F CB 0.455 39.376 39.000 -0.132 0.000 1.471 81 F HN 0.051 nan 8.300 nan 0.000 0.576 82 P HA -0.127 nan 4.420 nan 0.000 0.223 82 P C 0.368 177.726 177.300 0.096 0.000 1.151 82 P CA 1.442 64.582 63.100 0.068 0.000 0.787 82 P CB 0.247 31.956 31.700 0.016 0.000 0.788 83 D N -3.825 116.655 120.400 0.134 0.000 2.582 83 D HA -0.037 4.603 4.640 -0.000 0.000 0.246 83 D C 0.072 176.422 176.300 0.083 0.000 1.334 83 D CA -0.865 53.186 54.000 0.085 0.000 0.805 83 D CB -1.184 39.642 40.800 0.044 0.000 1.087 83 D HN 0.166 nan 8.370 nan 0.000 0.499 84 W N 2.473 123.735 121.300 -0.064 0.000 2.314 84 W HA 0.251 4.911 4.660 -0.000 0.000 0.339 84 W C -0.712 175.644 176.519 -0.272 0.000 1.293 84 W CA 0.313 57.543 57.345 -0.192 0.000 1.288 84 W CB 0.878 30.164 29.460 -0.291 0.000 1.186 84 W HN -0.101 nan 8.180 nan 0.000 0.566 85 V N 4.312 123.633 119.914 -0.989 0.000 2.841 85 V HA 0.532 4.651 4.120 -0.000 0.000 0.310 85 V C -1.308 174.238 176.094 -0.913 0.000 1.090 85 V CA -1.518 60.365 62.300 -0.694 0.000 0.930 85 V CB 1.124 32.736 31.823 -0.351 0.000 1.014 85 V HN 0.550 nan 8.190 nan 0.000 0.425 86 W N 2.244 123.373 121.300 -0.285 0.000 2.365 86 W HA 0.739 5.399 4.660 -0.000 0.000 0.316 86 W C 0.622 177.062 176.519 -0.131 0.000 1.164 86 W CA 0.080 57.317 57.345 -0.180 0.000 1.204 86 W CB 1.956 31.384 29.460 -0.054 0.000 1.213 86 W HN 0.948 nan 8.180 nan 0.000 0.539 87 T N -1.956 112.692 114.554 0.156 0.000 2.887 87 T HA 0.320 4.669 4.350 -0.000 0.000 0.292 87 T C -0.218 174.552 174.700 0.115 0.000 1.087 87 T CA -0.817 61.335 62.100 0.087 0.000 1.009 87 T CB 1.636 70.513 68.868 0.015 0.000 1.203 87 T HN 0.582 nan 8.240 nan 0.000 0.518 88 D N 0.284 120.734 120.400 0.082 0.000 2.708 88 D HA -0.133 4.506 4.640 -0.000 0.000 0.236 88 D C -0.320 176.043 176.300 0.106 0.000 1.146 88 D CA 0.421 54.469 54.000 0.080 0.000 0.662 88 D CB -1.111 39.727 40.800 0.063 0.000 1.059 88 D HN 0.626 nan 8.370 nan 0.000 0.428 89 I N 0.964 121.586 120.570 0.087 0.000 2.533 89 I HA -0.017 4.153 4.170 -0.000 0.000 0.284 89 I C 0.865 177.006 176.117 0.040 0.000 1.109 89 I CA 0.589 61.929 61.300 0.066 0.000 1.412 89 I CB 0.539 38.527 38.000 -0.021 0.000 1.396 89 I HN -0.108 nan 8.210 nan 0.000 0.543 90 Q N 7.022 126.850 119.800 0.047 0.000 2.321 90 Q HA 0.596 4.936 4.340 -0.000 0.000 0.270 90 Q C -1.101 174.801 176.000 -0.162 0.000 1.032 90 Q CA -0.648 55.096 55.803 -0.098 0.000 0.784 90 Q CB 2.920 31.574 28.738 -0.141 0.000 1.264 90 Q HN 0.545 nan 8.270 nan 0.000 0.448 91 I N 2.564 122.987 120.570 -0.244 0.000 2.336 91 I HA 0.362 4.531 4.170 -0.000 0.000 0.292 91 I C -0.902 175.047 176.117 -0.281 0.000 0.991 91 I CA -0.543 60.696 61.300 -0.102 0.000 1.227 91 I CB 0.619 38.620 38.000 0.002 0.000 1.366 91 I HN 0.456 nan 8.210 nan 0.000 0.466 92 F N 4.325 124.423 119.950 0.247 0.000 2.426 92 F HA 0.392 4.918 4.527 -0.000 0.000 0.348 92 F C 0.587 176.491 175.800 0.174 0.000 1.124 92 F CA -0.735 57.379 58.000 0.191 0.000 1.008 92 F CB 0.978 40.086 39.000 0.180 0.000 1.139 92 F HN 0.422 nan 8.300 nan 0.000 0.452 93 E N 1.225 121.518 120.200 0.155 0.000 2.373 93 E HA 0.401 4.751 4.350 -0.000 0.000 0.263 93 E C 0.123 176.667 176.600 -0.095 0.000 1.073 93 E CA -0.282 56.011 56.400 -0.179 0.000 0.894 93 E CB 1.102 30.730 29.700 -0.120 0.000 1.008 93 E HN 0.676 nan 8.360 nan 0.000 0.420 94 T N -2.164 112.258 114.554 -0.220 0.000 2.858 94 T HA 0.047 4.397 4.350 -0.000 0.000 0.285 94 T C 0.980 175.619 174.700 -0.101 0.000 1.052 94 T CA -0.840 61.200 62.100 -0.101 0.000 1.009 94 T CB 1.306 70.132 68.868 -0.069 0.000 1.241 94 T HN 0.485 nan 8.240 nan 0.000 0.542 95 Q N 0.401 120.159 119.800 -0.070 0.000 2.291 95 Q HA -0.103 4.236 4.340 -0.000 0.000 0.206 95 Q C 0.066 176.053 176.000 -0.023 0.000 0.976 95 Q CA 1.324 57.099 55.803 -0.047 0.000 0.875 95 Q CB -0.657 28.056 28.738 -0.042 0.000 0.927 95 Q HN 0.728 nan 8.270 nan 0.000 0.450 96 D N 2.186 122.585 120.400 -0.001 0.000 2.313 96 D HA 0.143 4.783 4.640 -0.000 0.000 0.239 96 D C -1.846 174.473 176.300 0.031 0.000 1.142 96 D CA -2.519 51.525 54.000 0.073 0.000 0.847 96 D CB 1.667 42.592 40.800 0.208 0.000 1.082 96 D HN -0.077 nan 8.370 nan 0.000 0.480 97 P HA -0.009 nan 4.420 nan 0.000 0.233 97 P C 0.275 177.638 177.300 0.104 0.000 1.167 97 P CA 0.438 63.539 63.100 0.003 0.000 0.770 97 P CB 0.428 32.142 31.700 0.023 0.000 0.837 98 N N -1.872 116.935 118.700 0.179 0.000 2.268 98 N HA 0.014 4.754 4.740 -0.000 0.000 0.204 98 N C -0.513 175.276 175.510 0.465 0.000 1.124 98 N CA 0.169 53.403 53.050 0.307 0.000 0.838 98 N CB 0.069 38.694 38.487 0.229 0.000 0.994 98 N HN 0.207 nan 8.380 nan 0.000 0.489 99 W N 0.870 122.275 121.300 0.174 0.000 2.619 99 W HA 0.415 5.075 4.660 -0.000 0.000 0.327 99 W C -1.662 174.889 176.519 0.052 0.000 1.027 99 W CA -1.087 56.356 57.345 0.163 0.000 1.233 99 W CB 0.295 29.800 29.460 0.074 0.000 1.370 99 W HN -0.259 nan 8.180 nan 0.000 0.453 100 F N 3.622 123.874 119.950 0.504 0.000 2.561 100 F HA 0.530 5.057 4.527 -0.000 0.000 0.321 100 F C -0.691 175.270 175.800 0.267 0.000 1.065 100 F CA -0.878 57.349 58.000 0.378 0.000 0.934 100 F CB 1.319 40.484 39.000 0.275 0.000 1.215 100 F HN 0.079 nan 8.300 nan 0.000 0.471 101 W N 1.238 122.870 121.300 0.554 0.000 2.666 101 W HA 0.784 5.444 4.660 -0.000 0.000 0.334 101 W C -1.384 175.467 176.519 0.553 0.000 1.051 101 W CA -0.866 56.760 57.345 0.468 0.000 1.224 101 W CB 1.851 31.440 29.460 0.215 0.000 1.405 101 W HN 0.131 nan 8.180 nan 0.000 0.513 102 V N 1.927 122.271 119.914 0.717 0.000 2.588 102 V HA 0.329 4.448 4.120 -0.000 0.000 0.304 102 V C -0.605 175.820 176.094 0.551 0.000 1.042 102 V CA -1.212 61.431 62.300 0.571 0.000 0.877 102 V CB 1.644 33.718 31.823 0.418 0.000 0.996 102 V HN 0.544 nan 8.190 nan 0.000 0.425 103 E N 3.798 124.319 120.200 0.536 0.000 2.151 103 E HA 0.688 5.037 4.350 -0.000 0.000 0.275 103 E C -0.812 176.027 176.600 0.398 0.000 0.936 103 E CA -0.380 56.298 56.400 0.464 0.000 0.777 103 E CB 1.653 31.644 29.700 0.485 0.000 1.108 103 E HN 0.982 nan 8.360 nan 0.000 0.401 104 C N 2.330 121.900 119.300 0.449 0.000 3.332 104 C HA 0.708 5.168 4.460 -0.000 0.000 0.329 104 C C -1.031 174.277 174.990 0.530 0.000 1.434 104 C CA -1.137 58.120 59.018 0.398 0.000 1.314 104 C CB 1.393 29.318 27.740 0.308 0.000 1.664 104 C HN 0.686 nan 8.230 nan 0.000 0.457 105 R N 0.538 121.278 120.500 0.401 0.000 2.691 105 R HA 0.874 5.214 4.340 -0.000 0.000 0.259 105 R C 0.072 176.670 176.300 0.496 0.000 1.048 105 R CA -0.054 56.295 56.100 0.415 0.000 1.086 105 R CB 1.260 31.645 30.300 0.142 0.000 1.166 105 R HN 1.420 nan 8.270 nan 0.000 0.526 106 G N -0.041 109.005 108.800 0.410 0.000 2.753 106 G HA2 0.539 4.499 3.960 -0.000 0.000 0.297 106 G HA3 0.539 4.499 3.960 -0.000 0.000 0.297 106 G C -1.362 173.194 174.900 -0.575 0.000 1.430 106 G CA -0.564 44.464 45.100 -0.119 0.000 1.040 106 G HN 0.557 nan 8.290 nan 0.000 0.530 107 E N 0.360 119.768 120.200 -1.319 0.000 2.423 107 E HA 0.815 5.165 4.350 -0.000 0.000 0.280 107 E C -0.261 175.778 176.600 -0.934 0.000 1.030 107 E CA -0.928 54.879 56.400 -0.988 0.000 0.812 107 E CB 2.140 31.617 29.700 -0.371 0.000 1.313 107 E HN 1.650 nan 8.360 nan 0.000 0.456 108 G N -0.187 108.492 108.800 -0.202 0.000 2.320 108 G HA2 0.484 4.444 3.960 -0.000 0.000 0.297 108 G HA3 0.484 4.444 3.960 -0.000 0.000 0.297 108 G C -1.306 173.772 174.900 0.296 0.000 1.344 108 G CA -0.485 44.669 45.100 0.089 0.000 0.851 108 G HN 0.815 nan 8.290 nan 0.000 0.567 109 A N -0.467 122.487 122.820 0.224 0.000 2.498 109 A HA 0.584 4.904 4.320 -0.000 0.000 0.239 109 A C 0.126 177.838 177.584 0.213 0.000 1.068 109 A CA 0.209 52.346 52.037 0.168 0.000 0.766 109 A CB 0.262 19.310 19.000 0.080 0.000 1.003 109 A HN 1.525 nan 8.150 nan 0.000 0.497 110 I N 2.868 123.491 120.570 0.088 0.000 2.378 110 I HA 0.535 4.705 4.170 -0.000 0.000 0.291 110 I C -1.084 174.897 176.117 -0.227 0.000 0.992 110 I CA -0.594 60.607 61.300 -0.164 0.000 1.154 110 I CB 1.615 39.475 38.000 -0.234 0.000 1.315 110 I HN 0.282 nan 8.210 nan 0.000 0.448 111 V N 8.393 128.140 119.914 -0.279 0.000 2.465 111 V HA 0.359 4.479 4.120 -0.000 0.000 0.263 111 V C -0.452 175.649 176.094 0.012 0.000 0.981 111 V CA -0.370 61.858 62.300 -0.120 0.000 0.838 111 V CB 0.283 32.038 31.823 -0.113 0.000 1.068 111 V HN 0.525 nan 8.190 nan 0.000 0.458 112 F N 3.157 123.010 119.950 -0.162 0.000 2.422 112 F HA 0.530 5.057 4.527 -0.000 0.000 0.333 112 F C -1.761 174.062 175.800 0.038 0.000 1.095 112 F CA -2.765 55.192 58.000 -0.072 0.000 1.038 112 F CB 2.274 41.310 39.000 0.061 0.000 1.156 112 F HN 0.264 nan 8.300 nan 0.000 0.483 113 P HA 0.044 nan 4.420 nan 0.000 0.262 113 P C 0.482 177.828 177.300 0.078 0.000 1.182 113 P CA 0.887 64.040 63.100 0.088 0.000 0.761 113 P CB 0.323 32.048 31.700 0.041 0.000 0.795 114 G N 1.092 109.878 108.800 -0.023 0.000 2.184 114 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.264 114 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.264 114 G C -0.355 174.308 174.900 -0.394 0.000 0.975 114 G CA -0.191 44.791 45.100 -0.196 0.000 0.642 114 G HN 0.490 nan 8.290 nan 0.000 0.536 115 Y N 0.569 120.908 120.300 0.065 0.000 2.485 115 Y HA 0.585 5.135 4.550 -0.000 0.000 0.345 115 Y C -1.837 174.073 175.900 0.016 0.000 0.998 115 Y CA -2.308 55.818 58.100 0.044 0.000 1.059 115 Y CB 1.718 40.210 38.460 0.054 0.000 1.234 115 Y HN -0.020 nan 8.280 nan 0.000 0.461 116 P HA 0.045 nan 4.420 nan 0.000 0.268 116 P C -0.485 176.854 177.300 0.065 0.000 1.204 116 P CA -0.359 62.793 63.100 0.086 0.000 0.768 116 P CB 0.804 32.545 31.700 0.069 0.000 0.842 117 R N 1.439 121.960 120.500 0.036 0.000 2.583 117 R HA 0.344 4.684 4.340 -0.000 0.000 0.274 117 R C 0.315 176.623 176.300 0.012 0.000 0.998 117 R CA 0.615 56.721 56.100 0.010 0.000 1.081 117 R CB -0.170 30.135 30.300 0.008 0.000 0.940 117 R HN 0.737 nan 8.270 nan 0.000 0.413 118 G N 1.704 110.504 108.800 -0.001 0.000 3.086 118 G HA2 0.271 4.231 3.960 -0.000 0.000 0.282 118 G HA3 0.271 4.231 3.960 -0.000 0.000 0.282 118 G C -1.682 173.255 174.900 0.063 0.000 1.343 118 G CA -0.554 44.562 45.100 0.026 0.000 0.895 118 G HN 0.523 nan 8.290 nan 0.000 0.557 119 Q N -0.589 119.267 119.800 0.093 0.000 2.327 119 Q HA 0.520 4.860 4.340 -0.000 0.000 0.270 119 Q C -1.956 174.178 176.000 0.223 0.000 1.022 119 Q CA -0.787 55.096 55.803 0.134 0.000 0.773 119 Q CB 1.257 30.044 28.738 0.081 0.000 1.251 119 Q HN 0.513 nan 8.270 nan 0.000 0.457 120 Y N 4.646 125.040 120.300 0.156 0.000 2.326 120 Y HA 0.578 5.128 4.550 -0.000 0.000 0.337 120 Y C -0.992 175.060 175.900 0.253 0.000 1.023 120 Y CA -0.870 57.360 58.100 0.217 0.000 1.143 120 Y CB 0.692 39.347 38.460 0.325 0.000 1.183 120 Y HN 0.724 nan 8.280 nan 0.000 0.485 121 R N 4.872 125.362 120.500 -0.017 0.000 2.673 121 R HA 0.681 5.021 4.340 -0.000 0.000 0.281 121 R C -1.925 174.253 176.300 -0.202 0.000 0.991 121 R CA -0.909 55.097 56.100 -0.157 0.000 0.896 121 R CB 1.850 32.118 30.300 -0.053 0.000 1.201 121 R HN 0.822 nan 8.270 nan 0.000 0.457 122 N N -0.396 118.218 118.700 -0.142 0.000 2.934 122 N HA 0.192 4.932 4.740 -0.000 0.000 0.253 122 N C -1.895 173.551 175.510 -0.106 0.000 1.466 122 N CA -0.815 52.083 53.050 -0.252 0.000 0.858 122 N CB 2.347 40.414 38.487 -0.700 0.000 1.459 122 N HN 0.710 nan 8.380 nan 0.000 0.532 123 H N 0.601 119.482 119.070 -0.316 0.000 2.459 123 H HA 0.469 5.025 4.556 -0.000 0.000 0.332 123 H C -1.297 173.869 175.328 -0.269 0.000 1.094 123 H CA -0.507 55.483 56.048 -0.097 0.000 1.224 123 H CB 0.663 30.405 29.762 -0.033 0.000 1.449 123 H HN 0.264 nan 8.280 nan 0.000 0.484 124 F N 4.238 124.419 119.950 0.384 0.000 2.565 124 F HA 0.366 4.893 4.527 -0.000 0.000 0.313 124 F C -0.863 175.014 175.800 0.128 0.000 1.091 124 F CA -0.846 57.274 58.000 0.200 0.000 0.915 124 F CB 1.613 40.757 39.000 0.240 0.000 1.208 124 F HN 0.272 nan 8.300 nan 0.000 0.453 125 L N 3.534 124.901 121.223 0.240 0.000 2.329 125 L HA 0.548 4.887 4.340 -0.000 0.000 0.279 125 L C -0.732 176.274 176.870 0.227 0.000 1.014 125 L CA -0.695 54.314 54.840 0.282 0.000 0.814 125 L CB 1.563 43.757 42.059 0.226 0.000 1.257 125 L HN 0.571 nan 8.230 nan 0.000 0.424 126 H N 1.258 120.523 119.070 0.326 0.000 2.529 126 H HA 0.298 4.854 4.556 -0.000 0.000 0.348 126 H C -0.886 174.358 175.328 -0.141 0.000 1.079 126 H CA -0.454 55.603 56.048 0.015 0.000 1.198 126 H CB 2.571 32.201 29.762 -0.220 0.000 1.521 126 H HN 0.478 nan 8.280 nan 0.000 0.514 127 S N 3.629 119.072 115.700 -0.428 0.000 2.442 127 S HA 0.510 4.980 4.470 -0.000 0.000 0.297 127 S C -1.066 173.043 174.600 -0.817 0.000 1.131 127 S CA -0.591 57.074 58.200 -0.893 0.000 1.092 127 S CB -0.143 62.447 63.200 -1.018 0.000 0.998 127 S HN 0.378 nan 8.310 nan 0.000 0.478 128 F N 4.017 123.732 119.950 -0.392 0.000 2.477 128 F HA 0.540 5.067 4.527 -0.000 0.000 0.335 128 F C 0.665 176.242 175.800 -0.373 0.000 1.130 128 F CA -0.821 56.926 58.000 -0.421 0.000 0.948 128 F CB 1.704 40.508 39.000 -0.326 0.000 1.154 128 F HN 0.343 nan 8.300 nan 0.000 0.439 129 R N 3.190 123.417 120.500 -0.456 0.000 2.494 129 R HA 0.608 4.947 4.340 -0.000 0.000 0.305 129 R C -1.415 174.673 176.300 -0.355 0.000 0.959 129 R CA -0.766 55.074 56.100 -0.434 0.000 0.864 129 R CB 1.844 31.692 30.300 -0.752 0.000 1.159 129 R HN 0.479 nan 8.270 nan 0.000 0.446 130 F N 0.622 120.511 119.950 -0.102 0.000 2.483 130 F HA 0.383 4.910 4.527 -0.000 0.000 0.329 130 F C 0.362 176.135 175.800 -0.044 0.000 1.064 130 F CA -0.583 57.383 58.000 -0.056 0.000 0.986 130 F CB 1.902 40.907 39.000 0.009 0.000 1.218 130 F HN 0.389 nan 8.300 nan 0.000 0.484 131 E N 1.445 121.742 120.200 0.162 0.000 2.294 131 E HA 0.220 4.570 4.350 -0.000 0.000 0.272 131 E C -1.059 175.598 176.600 0.095 0.000 0.896 131 E CA -0.571 55.884 56.400 0.092 0.000 0.802 131 E CB 0.606 30.323 29.700 0.030 0.000 1.267 131 E HN 0.684 nan 8.360 nan 0.000 0.406 132 N N 3.294 122.034 118.700 0.067 0.000 2.727 132 N HA -0.237 4.503 4.740 -0.000 0.000 0.249 132 N C 0.589 176.118 175.510 0.033 0.000 1.048 132 N CA 1.377 54.442 53.050 0.026 0.000 0.714 132 N CB -1.242 37.257 38.487 0.020 0.000 0.959 132 N HN 1.031 nan 8.380 nan 0.000 0.544 133 G N -1.389 107.459 108.800 0.079 0.000 2.168 133 G HA2 -0.322 3.637 3.960 -0.000 0.000 0.263 133 G HA3 -0.322 3.637 3.960 -0.000 0.000 0.263 133 G C 0.058 175.176 174.900 0.364 0.000 0.977 133 G CA 0.916 46.111 45.100 0.158 0.000 0.659 133 G HN 0.464 nan 8.290 nan 0.000 0.533 134 L N -0.553 120.840 121.223 0.285 0.000 2.301 134 L HA 0.668 5.008 4.340 -0.000 0.000 0.264 134 L C 0.710 177.528 176.870 -0.087 0.000 1.016 134 L CA -1.528 53.399 54.840 0.145 0.000 0.821 134 L CB 1.697 43.800 42.059 0.074 0.000 1.346 134 L HN -0.021 nan 8.230 nan 0.000 0.429 135 I N 1.565 121.873 120.570 -0.438 0.000 2.379 135 I HA 0.040 4.209 4.170 -0.000 0.000 0.290 135 I C 0.773 176.683 176.117 -0.345 0.000 1.063 135 I CA 0.074 60.881 61.300 -0.821 0.000 1.351 135 I CB 1.056 38.309 38.000 -1.246 0.000 1.410 135 I HN 0.566 nan 8.210 nan 0.000 0.505 136 K N 5.257 125.487 120.400 -0.283 0.000 2.166 136 K HA 0.145 4.464 4.320 -0.000 0.000 0.201 136 K C 0.301 176.851 176.600 -0.083 0.000 1.052 136 K CA 1.193 57.417 56.287 -0.105 0.000 0.969 136 K CB 0.357 32.786 32.500 -0.117 0.000 0.761 136 K HN 0.594 nan 8.250 nan 0.000 0.459 137 E N 0.876 120.938 120.200 -0.229 0.000 2.294 137 E HA 0.085 4.435 4.350 -0.000 0.000 0.272 137 E C -1.680 174.681 176.600 -0.398 0.000 0.896 137 E CA -0.504 55.748 56.400 -0.246 0.000 0.802 137 E CB 0.945 30.449 29.700 -0.327 0.000 1.267 137 E HN 0.100 nan 8.360 nan 0.000 0.406 138 Q N 4.623 124.253 119.800 -0.284 0.000 2.293 138 Q HA 0.400 4.740 4.340 -0.000 0.000 0.261 138 Q C -1.272 174.414 176.000 -0.522 0.000 0.960 138 Q CA -0.389 55.099 55.803 -0.525 0.000 0.882 138 Q CB 1.158 29.673 28.738 -0.372 0.000 1.275 138 Q HN 0.582 nan 8.270 nan 0.000 0.445 139 R N 2.515 122.602 120.500 -0.689 0.000 2.513 139 R HA 0.339 4.679 4.340 -0.000 0.000 0.301 139 R C -0.776 175.256 176.300 -0.446 0.000 0.968 139 R CA -0.589 55.058 56.100 -0.755 0.000 0.872 139 R CB 2.109 31.624 30.300 -1.308 0.000 1.177 139 R HN 0.602 nan 8.270 nan 0.000 0.444 140 E N 3.536 123.561 120.200 -0.291 0.000 2.191 140 E HA 0.339 4.689 4.350 -0.000 0.000 0.278 140 E C -1.302 175.111 176.600 -0.311 0.000 0.972 140 E CA -0.543 55.719 56.400 -0.230 0.000 0.804 140 E CB 0.847 30.561 29.700 0.022 0.000 1.110 140 E HN 0.334 nan 8.360 nan 0.000 0.394 141 F N 4.549 124.526 119.950 0.045 0.000 2.518 141 F HA 0.393 4.920 4.527 -0.000 0.000 0.323 141 F C -0.108 175.727 175.800 0.058 0.000 1.129 141 F CA -0.776 57.285 58.000 0.102 0.000 0.920 141 F CB 1.520 40.581 39.000 0.102 0.000 1.160 141 F HN 0.489 nan 8.300 nan 0.000 0.440 142 M N 0.653 120.359 119.600 0.178 0.000 3.223 142 M HA 0.540 5.020 4.480 -0.000 0.000 0.282 142 M C -1.432 174.860 176.300 -0.013 0.000 1.346 142 M CA -0.914 54.374 55.300 -0.019 0.000 0.789 142 M CB 0.717 33.188 32.600 -0.215 0.000 1.724 142 M HN 0.186 nan 8.290 nan 0.000 0.447 143 N N 0.744 119.395 118.700 -0.080 0.000 2.500 143 N HA 0.461 5.200 4.740 -0.000 0.000 0.236 143 N C -2.286 173.156 175.510 -0.114 0.000 1.022 143 N CA -2.011 51.001 53.050 -0.064 0.000 0.935 143 N CB 0.839 39.295 38.487 -0.050 0.000 1.147 143 N HN 0.402 nan 8.380 nan 0.000 0.512 144 P HA -0.049 nan 4.420 nan 0.000 0.221 144 P C 0.955 177.778 177.300 -0.796 0.000 1.145 144 P CA 0.781 63.624 63.100 -0.428 0.000 0.795 144 P CB 0.267 31.697 31.700 -0.450 0.000 0.775 145 C N -0.474 118.538 119.300 -0.480 0.000 2.422 145 C HA -0.078 4.381 4.460 -0.000 0.000 0.279 145 C C 2.459 177.384 174.990 -0.109 0.000 1.305 145 C CA 0.754 59.609 59.018 -0.272 0.000 1.757 145 C CB -1.402 26.339 27.740 0.002 0.000 1.962 145 C HN 0.303 nan 8.230 nan 0.000 0.499 146 E N 0.450 120.617 120.200 -0.055 0.000 2.152 146 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 146 E C 2.021 178.715 176.600 0.156 0.000 0.983 146 E CA 0.813 57.267 56.400 0.088 0.000 0.818 146 E CB -0.488 29.284 29.700 0.119 0.000 0.758 146 E HN 0.746 nan 8.360 nan 0.000 0.467 147 Q N -0.323 119.476 119.800 -0.001 0.000 2.083 147 Q HA -0.111 4.229 4.340 -0.000 0.000 0.198 147 Q C 1.862 177.778 176.000 -0.140 0.000 0.969 147 Q CA 0.767 56.422 55.803 -0.246 0.000 0.838 147 Q CB -0.031 28.441 28.738 -0.444 0.000 0.900 147 Q HN 0.088 nan 8.270 nan 0.000 0.436 148 F N 0.879 120.780 119.950 -0.081 0.000 2.063 148 F HA -0.243 4.284 4.527 -0.000 0.000 0.298 148 F C 2.475 178.240 175.800 -0.059 0.000 1.109 148 F CA 1.633 59.584 58.000 -0.082 0.000 1.212 148 F CB -1.045 37.941 39.000 -0.023 0.000 0.973 148 F HN 0.125 nan 8.300 nan 0.000 0.480 149 R N 0.478 121.094 120.500 0.193 0.000 2.105 149 R HA -0.166 4.174 4.340 -0.000 0.000 0.239 149 R C 2.467 178.817 176.300 0.084 0.000 1.135 149 R CA 1.691 57.868 56.100 0.129 0.000 0.967 149 R CB -0.348 30.024 30.300 0.119 0.000 0.861 149 R HN 0.415 nan 8.270 nan 0.000 0.442 150 S N -0.327 115.416 115.700 0.070 0.000 2.474 150 S HA -0.058 4.412 4.470 -0.000 0.000 0.235 150 S C 1.609 176.190 174.600 -0.032 0.000 0.997 150 S CA 0.720 58.952 58.200 0.054 0.000 0.949 150 S CB -0.017 63.252 63.200 0.115 0.000 0.766 150 S HN 0.332 nan 8.310 nan 0.000 0.517 151 L N 0.778 121.952 121.223 -0.081 0.000 2.628 151 L HA 0.386 4.726 4.340 -0.000 0.000 0.229 151 L C 1.743 178.627 176.870 0.023 0.000 1.137 151 L CA 0.284 55.046 54.840 -0.130 0.000 0.909 151 L CB -0.184 41.636 42.059 -0.399 0.000 1.137 151 L HN 0.559 nan 8.230 nan 0.000 0.470 152 G N 0.871 109.701 108.800 0.050 0.000 2.162 152 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.260 152 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.260 152 G C 0.260 175.208 174.900 0.081 0.000 0.976 152 G CA -0.116 45.030 45.100 0.078 0.000 0.655 152 G HN 0.297 nan 8.290 nan 0.000 0.533 153 I N 1.044 121.655 120.570 0.068 0.000 2.371 153 I HA 0.305 4.475 4.170 -0.000 0.000 0.290 153 I C 0.769 176.896 176.117 0.016 0.000 1.028 153 I CA -0.663 60.654 61.300 0.029 0.000 1.345 153 I CB 1.149 39.117 38.000 -0.054 0.000 1.407 153 I HN 0.125 nan 8.210 nan 0.000 0.501 154 E N 5.149 125.343 120.200 -0.011 0.000 2.415 154 E HA 0.117 4.467 4.350 -0.000 0.000 0.263 154 E C -1.067 175.526 176.600 -0.012 0.000 0.995 154 E CA 0.014 56.416 56.400 0.002 0.000 0.915 154 E CB 0.714 30.411 29.700 -0.005 0.000 0.951 154 E HN 0.282 nan 8.360 nan 0.000 0.449 155 V N 7.738 127.686 119.914 0.057 0.000 2.370 155 V HA 0.328 4.448 4.120 -0.000 0.000 0.279 155 V C -1.695 174.441 176.094 0.070 0.000 1.029 155 V CA -1.578 60.788 62.300 0.109 0.000 0.870 155 V CB 0.926 32.860 31.823 0.185 0.000 0.984 155 V HN 0.795 nan 8.190 nan 0.000 0.451 156 P HA 0.293 nan 4.420 nan 0.000 0.272 156 P C -0.577 176.757 177.300 0.057 0.000 1.230 156 P CA -0.359 62.767 63.100 0.044 0.000 0.788 156 P CB 1.043 32.763 31.700 0.033 0.000 0.949 157 E N 0.030 120.255 120.200 0.043 0.000 2.151 157 E HA 0.328 4.678 4.350 -0.000 0.000 0.275 157 E C -0.762 175.859 176.600 0.035 0.000 0.936 157 E CA -0.960 55.464 56.400 0.041 0.000 0.777 157 E CB 1.638 31.358 29.700 0.033 0.000 1.108 157 E HN 0.131 nan 8.360 nan 0.000 0.401 158 V N 4.325 124.261 119.914 0.036 0.000 2.455 158 V HA 0.167 4.287 4.120 -0.000 0.000 0.273 158 V C 0.300 176.409 176.094 0.024 0.000 1.045 158 V CA -0.306 62.012 62.300 0.030 0.000 0.976 158 V CB 0.600 32.442 31.823 0.031 0.000 0.993 158 V HN 0.582 nan 8.190 nan 0.000 0.475 159 R N 4.972 125.484 120.500 0.021 0.000 2.267 159 R HA 0.386 4.726 4.340 -0.000 0.000 0.319 159 R C -0.026 176.283 176.300 0.016 0.000 1.067 159 R CA -0.183 55.928 56.100 0.017 0.000 0.936 159 R CB 0.584 30.893 30.300 0.015 0.000 1.006 159 R HN 0.574 nan 8.270 nan 0.000 0.452 160 R N 2.873 123.382 120.500 0.015 0.000 2.790 160 R HA 0.146 4.486 4.340 -0.000 0.000 0.274 160 R C -0.782 175.524 176.300 0.010 0.000 1.334 160 R CA -0.469 55.639 56.100 0.012 0.000 1.543 160 R CB 0.560 30.868 30.300 0.012 0.000 1.154 160 R HN 0.567 nan 8.270 nan 0.000 0.601 161 D N 0.321 120.726 120.400 0.009 0.000 2.339 161 D HA 0.122 4.762 4.640 -0.000 0.000 0.245 161 D C 1.378 177.682 176.300 0.007 0.000 1.115 161 D CA 0.660 54.665 54.000 0.008 0.000 0.917 161 D CB 1.529 42.333 40.800 0.008 0.000 1.192 161 D HN 0.614 nan 8.370 nan 0.000 0.428 162 G N 0.728 109.532 108.800 0.006 0.000 2.212 162 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.266 162 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.266 162 G C 0.393 175.296 174.900 0.004 0.000 0.978 162 G CA 0.223 45.325 45.100 0.005 0.000 0.632 162 G HN 0.475 nan 8.290 nan 0.000 0.537 163 L N 3.397 124.623 121.223 0.005 0.000 2.584 163 L HA 0.469 4.809 4.340 -0.000 0.000 0.272 163 L C -0.526 176.346 176.870 0.004 0.000 1.195 163 L CA -0.863 53.980 54.840 0.005 0.000 0.920 163 L CB 0.113 42.176 42.059 0.007 0.000 1.173 163 L HN 0.227 nan 8.230 nan 0.000 0.489 164 P HA 0.551 nan 4.420 nan 0.000 0.281 164 P C -1.091 176.211 177.300 0.003 0.000 1.281 164 P CA -0.635 62.467 63.100 0.003 0.000 0.811 164 P CB 1.764 33.465 31.700 0.001 0.000 1.154 165 S N 0.000 115.702 115.700 0.003 0.000 2.498 165 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 165 S CA 0.000 58.202 58.200 0.003 0.000 1.107 165 S CB 0.000 63.203 63.200 0.004 0.000 0.593 165 S HN 0.000 nan 8.310 nan 0.000 0.517