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 3k98_1_A DATA FIRST_RESID 9 DATA SEQUENCE DQPMEEEEVE TFAFQAEIAQ LMSLIINTFY SNKEIFLREL ISNSSDALDK DATA SEQUENCE IRYESLTDPS KLDSGKELHI NLIPNKQDRT LTIVDTGIGM TKADLINNLG DATA SEQUENCE TIAKSGTKAF MEAXXXXADI SMIGQFGVGF YSAYLVAEKV TVITKHNDDE DATA SEQUENCE QYAWESSAGG SFTVRTDTGE PMGRGTKVIL HLKEDQTEYL EERRIKEIVK DATA SEQUENCE KHSQFIGYPI TLFVEKELE 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.300 176.300 0.000 0.000 2.045 9 D CA 0.000 54.000 54.000 0.001 0.000 0.868 9 D CB 0.000 40.801 40.800 0.001 0.000 0.688 10 Q N 1.248 121.048 119.800 0.001 0.000 2.241 10 Q HA 0.530 4.871 4.340 0.002 0.000 0.254 10 Q C -2.266 173.735 176.000 0.001 0.000 0.917 10 Q CA -1.294 54.509 55.803 0.001 0.000 0.919 10 Q CB 0.978 29.716 28.738 0.000 0.000 1.237 10 Q HN 0.131 nan 8.270 nan 0.000 0.434 11 P HA 0.006 nan 4.420 nan 0.000 0.268 11 P C 0.048 177.349 177.300 0.002 0.000 1.204 11 P CA 0.175 63.276 63.100 0.002 0.000 0.768 11 P CB 0.671 32.372 31.700 0.002 0.000 0.842 12 M N 0.488 120.090 119.600 0.003 0.000 2.260 12 M HA -0.153 4.328 4.480 0.002 0.000 0.261 12 M C 0.404 176.706 176.300 0.003 0.000 1.066 12 M CA 1.854 57.156 55.300 0.003 0.000 1.082 12 M CB -0.512 32.090 32.600 0.005 0.000 1.388 12 M HN 0.464 nan 8.290 nan 0.000 0.419 13 E N -0.577 119.625 120.200 0.004 0.000 2.392 13 E HA 0.440 4.791 4.350 0.002 0.000 0.279 13 E C -0.962 175.640 176.600 0.004 0.000 0.964 13 E CA -0.624 55.778 56.400 0.004 0.000 0.777 13 E CB 2.402 32.106 29.700 0.006 0.000 1.249 13 E HN 0.072 nan 8.360 nan 0.000 0.449 14 E N 2.297 122.500 120.200 0.004 0.000 2.321 14 E HA 0.185 4.536 4.350 0.002 0.000 0.281 14 E C -1.797 174.806 176.600 0.006 0.000 0.910 14 E CA -0.447 55.956 56.400 0.004 0.000 0.770 14 E CB 1.549 31.250 29.700 0.002 0.000 1.225 14 E HN 0.559 nan 8.360 nan 0.000 0.417 15 E N 3.289 123.494 120.200 0.009 0.000 2.356 15 E HA 0.327 4.678 4.350 0.002 0.000 0.275 15 E C -0.875 175.734 176.600 0.015 0.000 0.904 15 E CA -0.978 55.430 56.400 0.014 0.000 0.757 15 E CB 1.777 31.489 29.700 0.020 0.000 1.232 15 E HN 0.317 nan 8.360 nan 0.000 0.442 16 E N 1.065 121.277 120.200 0.019 0.000 2.413 16 E HA 0.177 4.528 4.350 0.002 0.000 0.263 16 E C -1.207 175.407 176.600 0.023 0.000 1.015 16 E CA -0.065 56.343 56.400 0.014 0.000 0.916 16 E CB 1.006 30.717 29.700 0.019 0.000 0.947 16 E HN 0.369 nan 8.360 nan 0.000 0.440 17 V N 4.446 124.361 119.914 0.002 0.000 2.588 17 V HA 0.343 4.464 4.120 0.002 0.000 0.304 17 V C -0.571 175.497 176.094 -0.044 0.000 1.042 17 V CA -0.774 61.526 62.300 0.001 0.000 0.877 17 V CB 1.831 33.649 31.823 -0.009 0.000 0.996 17 V HN 0.713 nan 8.190 nan 0.000 0.425 18 E N 1.729 121.906 120.200 -0.039 0.000 2.191 18 E HA 0.631 4.982 4.350 0.002 0.000 0.274 18 E C -0.813 175.635 176.600 -0.253 0.000 0.948 18 E CA -0.573 55.720 56.400 -0.177 0.000 0.802 18 E CB 1.971 31.585 29.700 -0.142 0.000 1.137 18 E HN 0.644 nan 8.360 nan 0.000 0.397 19 T N 2.417 116.706 114.554 -0.443 0.000 2.823 19 T HA 0.508 4.859 4.350 0.002 0.000 0.279 19 T C -0.942 173.283 174.700 -0.793 0.000 0.998 19 T CA -0.516 61.306 62.100 -0.463 0.000 0.994 19 T CB 0.301 68.977 68.868 -0.321 0.000 0.960 19 T HN 0.210 nan 8.240 nan 0.000 0.448 20 F N 1.287 120.775 119.950 -0.769 0.000 2.532 20 F HA 0.657 5.185 4.527 0.002 0.000 0.321 20 F C 0.510 175.796 175.800 -0.856 0.000 1.089 20 F CA -1.191 56.294 58.000 -0.859 0.000 0.926 20 F CB 1.372 39.662 39.000 -1.183 0.000 1.168 20 F HN 0.618 nan 8.300 nan 0.000 0.459 21 A N 2.766 125.422 122.820 -0.272 0.000 2.401 21 A HA 0.525 4.846 4.320 0.002 0.000 0.259 21 A C -0.716 176.848 177.584 -0.034 0.000 1.103 21 A CA -0.320 51.638 52.037 -0.133 0.000 0.789 21 A CB -0.140 18.850 19.000 -0.017 0.000 1.035 21 A HN 0.553 nan 8.150 nan 0.000 0.491 22 F N 1.232 121.296 119.950 0.191 0.000 2.506 22 F HA 0.096 4.624 4.527 0.001 0.000 0.351 22 F C 1.458 177.358 175.800 0.168 0.000 1.136 22 F CA 0.697 58.874 58.000 0.296 0.000 1.298 22 F CB 0.560 39.718 39.000 0.263 0.000 1.145 22 F HN 0.605 nan 8.300 nan 0.000 0.593 23 Q N 1.967 121.981 119.800 0.357 0.000 2.369 23 Q HA -0.027 4.314 4.340 0.002 0.000 0.295 23 Q C 1.018 177.123 176.000 0.174 0.000 1.075 23 Q CA 0.466 56.396 55.803 0.212 0.000 0.941 23 Q CB 1.016 29.860 28.738 0.176 0.000 1.260 23 Q HN 0.908 nan 8.270 nan 0.000 0.417 24 A N 4.408 127.295 122.820 0.112 0.000 1.908 24 A HA -0.234 4.087 4.320 0.002 0.000 0.218 24 A C 1.774 179.386 177.584 0.047 0.000 1.181 24 A CA 2.052 54.135 52.037 0.078 0.000 0.627 24 A CB -0.310 18.724 19.000 0.056 0.000 0.818 24 A HN 0.885 nan 8.150 nan 0.000 0.445 25 E N -0.154 120.069 120.200 0.039 0.000 2.047 25 E HA -0.096 4.255 4.350 0.002 0.000 0.191 25 E C 1.844 178.420 176.600 -0.041 0.000 0.987 25 E CA 1.225 57.631 56.400 0.010 0.000 0.799 25 E CB -0.294 29.420 29.700 0.024 0.000 0.752 25 E HN 0.676 nan 8.360 nan 0.000 0.449 26 I N 0.897 121.437 120.570 -0.050 0.000 2.264 26 I HA -0.319 3.852 4.170 0.002 0.000 0.248 26 I C 2.369 178.309 176.117 -0.295 0.000 1.111 26 I CA 1.033 62.207 61.300 -0.211 0.000 1.382 26 I CB -0.336 37.591 38.000 -0.121 0.000 1.060 26 I HN 0.134 nan 8.210 nan 0.000 0.418 27 A N -0.074 122.664 122.820 -0.136 0.000 1.873 27 A HA -0.260 4.061 4.320 0.002 0.000 0.215 27 A C 2.319 179.822 177.584 -0.135 0.000 1.186 27 A CA 1.538 53.481 52.037 -0.158 0.000 0.616 27 A CB -0.673 18.347 19.000 0.033 0.000 0.823 27 A HN 0.455 nan 8.150 nan 0.000 0.442 28 Q N -0.948 118.808 119.800 -0.074 0.000 2.135 28 Q HA -0.195 4.146 4.340 0.002 0.000 0.204 28 Q C 2.013 177.967 176.000 -0.077 0.000 0.981 28 Q CA 1.667 57.438 55.803 -0.054 0.000 0.856 28 Q CB -0.233 28.490 28.738 -0.025 0.000 0.902 28 Q HN 0.561 nan 8.270 nan 0.000 0.425 29 L N 0.406 121.563 121.223 -0.110 0.000 2.012 29 L HA -0.189 4.152 4.340 0.002 0.000 0.210 29 L C 2.070 178.860 176.870 -0.132 0.000 1.073 29 L CA 1.871 56.647 54.840 -0.108 0.000 0.748 29 L CB -0.522 41.445 42.059 -0.154 0.000 0.891 29 L HN 0.296 nan 8.230 nan 0.000 0.431 30 M N -1.297 118.163 119.600 -0.234 0.000 2.159 30 M HA -0.183 4.298 4.480 0.002 0.000 0.263 30 M C 2.210 178.425 176.300 -0.142 0.000 1.063 30 M CA 1.747 56.903 55.300 -0.239 0.000 1.110 30 M CB -0.384 31.952 32.600 -0.439 0.000 1.374 30 M HN 0.252 nan 8.290 nan 0.000 0.411 31 S N 0.765 116.398 115.700 -0.112 0.000 2.355 31 S HA -0.104 4.367 4.470 0.002 0.000 0.222 31 S C 1.743 176.342 174.600 -0.002 0.000 1.031 31 S CA 0.937 59.107 58.200 -0.050 0.000 0.993 31 S CB -0.354 62.823 63.200 -0.039 0.000 0.859 31 S HN 0.282 nan 8.310 nan 0.000 0.453 32 L N 2.264 123.486 121.223 -0.002 0.000 1.997 32 L HA -0.111 4.230 4.340 0.002 0.000 0.216 32 L C 1.958 178.902 176.870 0.124 0.000 1.074 32 L CA 1.745 56.614 54.840 0.047 0.000 0.763 32 L CB -0.845 41.223 42.059 0.015 0.000 0.890 32 L HN 0.333 nan 8.230 nan 0.000 0.434 33 I N -1.422 119.177 120.570 0.049 0.000 2.315 33 I HA -0.305 3.866 4.170 0.002 0.000 0.248 33 I C 2.395 178.574 176.117 0.104 0.000 1.117 33 I CA 1.156 62.465 61.300 0.016 0.000 1.404 33 I CB -0.194 37.782 38.000 -0.039 0.000 1.071 33 I HN 0.271 nan 8.210 nan 0.000 0.419 34 I N 0.777 121.394 120.570 0.078 0.000 2.193 34 I HA -0.234 3.937 4.170 0.002 0.000 0.240 34 I C 2.056 178.239 176.117 0.110 0.000 1.084 34 I CA 1.322 62.675 61.300 0.088 0.000 1.365 34 I CB -0.401 37.624 38.000 0.042 0.000 1.064 34 I HN 0.274 nan 8.210 nan 0.000 0.410 35 N N 0.082 118.838 118.700 0.094 0.000 2.333 35 N HA -0.015 4.726 4.740 0.002 0.000 0.178 35 N C 0.668 176.233 175.510 0.091 0.000 1.018 35 N CA 0.584 53.681 53.050 0.079 0.000 0.882 35 N CB -0.272 38.243 38.487 0.047 0.000 0.984 35 N HN 0.228 nan 8.380 nan 0.000 0.434 36 T N 0.836 115.464 114.554 0.122 0.000 2.868 36 T HA 0.158 4.509 4.350 0.002 0.000 0.292 36 T C -0.131 174.528 174.700 -0.068 0.000 1.028 36 T CA -0.455 61.645 62.100 -0.001 0.000 1.059 36 T CB 0.752 69.565 68.868 -0.090 0.000 0.991 36 T HN 0.018 nan 8.240 nan 0.000 0.531 37 F N 2.457 122.195 119.950 -0.353 0.000 2.384 37 F HA 0.537 5.065 4.527 0.001 0.000 0.338 37 F C -1.111 174.301 175.800 -0.646 0.000 1.103 37 F CA -0.487 57.338 58.000 -0.292 0.000 1.157 37 F CB 0.429 39.326 39.000 -0.172 0.000 1.167 37 F HN 0.476 nan 8.300 nan 0.000 0.529 38 Y N 2.361 122.022 120.300 -1.065 0.000 2.571 38 Y HA 0.249 4.800 4.550 0.001 0.000 0.341 38 Y C 0.599 175.898 175.900 -1.002 0.000 1.076 38 Y CA -0.432 57.200 58.100 -0.780 0.000 1.029 38 Y CB 2.065 40.325 38.460 -0.335 0.000 1.308 38 Y HN 0.524 nan 8.280 nan 0.000 0.461 39 S N -0.701 114.777 115.700 -0.371 0.000 2.502 39 S HA 0.003 4.474 4.470 0.002 0.000 0.228 39 S C 0.294 174.891 174.600 -0.006 0.000 1.061 39 S CA 0.320 58.412 58.200 -0.180 0.000 0.935 39 S CB -0.397 62.825 63.200 0.037 0.000 0.809 39 S HN 0.770 nan 8.310 nan 0.000 0.510 40 N N 1.077 119.789 118.700 0.021 0.000 3.131 40 N HA 0.334 5.075 4.740 0.002 0.000 0.312 40 N C 0.411 175.950 175.510 0.049 0.000 1.433 40 N CA -0.639 52.449 53.050 0.063 0.000 1.141 40 N CB 0.398 38.922 38.487 0.062 0.000 1.431 40 N HN 0.183 nan 8.380 nan 0.000 0.523 41 K N 0.849 121.286 120.400 0.061 0.000 2.360 41 K HA -0.201 4.120 4.320 0.002 0.000 0.201 41 K C 1.550 178.225 176.600 0.124 0.000 1.046 41 K CA 1.174 57.485 56.287 0.039 0.000 0.945 41 K CB 0.023 32.531 32.500 0.013 0.000 0.750 41 K HN 0.659 nan 8.250 nan 0.000 0.464 42 E N 1.476 121.788 120.200 0.187 0.000 2.401 42 E HA -0.188 4.162 4.350 0.002 0.000 0.199 42 E C 1.615 178.183 176.600 -0.053 0.000 1.023 42 E CA 0.972 57.497 56.400 0.209 0.000 0.859 42 E CB -0.610 29.295 29.700 0.342 0.000 0.780 42 E HN 0.498 nan 8.360 nan 0.000 0.523 43 I N -0.587 119.930 120.570 -0.089 0.000 3.176 43 I HA -0.048 4.123 4.170 0.002 0.000 0.275 43 I C 2.086 178.062 176.117 -0.235 0.000 1.298 43 I CA 0.352 61.497 61.300 -0.258 0.000 1.445 43 I CB -0.849 37.000 38.000 -0.252 0.000 1.075 43 I HN 0.129 nan 8.210 nan 0.000 0.482 44 F N 0.643 120.465 119.950 -0.213 0.000 2.171 44 F HA -0.111 4.417 4.527 0.002 0.000 0.300 44 F C 1.914 177.608 175.800 -0.177 0.000 1.090 44 F CA 1.227 59.095 58.000 -0.220 0.000 1.293 44 F CB -0.995 37.835 39.000 -0.284 0.000 1.013 44 F HN 0.168 nan 8.300 nan 0.000 0.486 45 L N 1.119 121.393 121.223 -1.582 0.000 2.141 45 L HA -0.009 4.332 4.340 0.002 0.000 0.209 45 L C 2.710 179.312 176.870 -0.446 0.000 1.094 45 L CA 1.511 55.695 54.840 -1.093 0.000 0.763 45 L CB -0.942 40.483 42.059 -1.057 0.000 0.908 45 L HN 0.308 nan 8.230 nan 0.000 0.437 46 R N -0.728 119.561 120.500 -0.352 0.000 2.075 46 R HA -0.129 4.212 4.340 0.002 0.000 0.232 46 R C 1.980 178.199 176.300 -0.134 0.000 1.126 46 R CA 1.262 57.254 56.100 -0.180 0.000 0.963 46 R CB -0.113 30.090 30.300 -0.162 0.000 0.858 46 R HN 0.342 nan 8.270 nan 0.000 0.435 47 E N 0.915 121.027 120.200 -0.148 0.000 2.085 47 E HA -0.205 4.146 4.350 0.002 0.000 0.194 47 E C 2.100 178.664 176.600 -0.059 0.000 0.994 47 E CA 1.178 57.526 56.400 -0.087 0.000 0.801 47 E CB -0.203 29.449 29.700 -0.081 0.000 0.743 47 E HN 0.425 nan 8.360 nan 0.000 0.453 48 L N 0.169 121.347 121.223 -0.075 0.000 2.131 48 L HA -0.028 4.313 4.340 0.002 0.000 0.206 48 L C 2.529 179.377 176.870 -0.037 0.000 1.087 48 L CA 0.478 55.298 54.840 -0.033 0.000 0.767 48 L CB -0.239 41.810 42.059 -0.016 0.000 0.917 48 L HN 0.062 nan 8.230 nan 0.000 0.441 49 I N -0.844 119.692 120.570 -0.057 0.000 2.286 49 I HA -0.300 3.871 4.170 0.002 0.000 0.248 49 I C 2.801 178.914 176.117 -0.006 0.000 1.115 49 I CA 1.269 62.553 61.300 -0.028 0.000 1.392 49 I CB -0.210 37.772 38.000 -0.030 0.000 1.065 49 I HN 0.243 nan 8.210 nan 0.000 0.418 50 S N 1.243 116.935 115.700 -0.013 0.000 2.368 50 S HA -0.174 4.297 4.470 0.002 0.000 0.224 50 S C 1.800 176.401 174.600 0.002 0.000 1.029 50 S CA 1.693 59.898 58.200 0.007 0.000 0.988 50 S CB -0.244 62.954 63.200 -0.002 0.000 0.838 50 S HN 0.405 nan 8.310 nan 0.000 0.462 51 N N 1.374 120.064 118.700 -0.017 0.000 2.166 51 N HA 0.011 4.752 4.740 0.002 0.000 0.186 51 N C 1.902 177.386 175.510 -0.044 0.000 1.019 51 N CA 1.416 54.447 53.050 -0.032 0.000 0.856 51 N CB -0.725 37.737 38.487 -0.043 0.000 0.993 51 N HN 0.366 nan 8.380 nan 0.000 0.426 52 S N -0.209 115.465 115.700 -0.043 0.000 2.355 52 S HA -0.090 4.381 4.470 0.002 0.000 0.222 52 S C 2.064 176.606 174.600 -0.096 0.000 1.031 52 S CA 0.985 59.143 58.200 -0.069 0.000 0.993 52 S CB -0.415 62.754 63.200 -0.052 0.000 0.859 52 S HN 0.360 nan 8.310 nan 0.000 0.453 53 S N 1.342 117.022 115.700 -0.033 0.000 2.370 53 S HA -0.172 4.299 4.470 0.002 0.000 0.226 53 S C 1.451 176.070 174.600 0.031 0.000 1.033 53 S CA 1.495 59.709 58.200 0.023 0.000 1.011 53 S CB -0.542 62.754 63.200 0.160 0.000 0.852 53 S HN 0.401 nan 8.310 nan 0.000 0.457 54 D N 1.280 121.695 120.400 0.025 0.000 2.117 54 D HA 0.055 4.695 4.640 0.002 0.000 0.198 54 D C 2.227 178.526 176.300 -0.001 0.000 0.982 54 D CA 1.203 55.224 54.000 0.035 0.000 0.828 54 D CB -0.712 40.098 40.800 0.016 0.000 0.967 54 D HN 0.474 nan 8.370 nan 0.000 0.464 55 A N 0.678 123.468 122.820 -0.051 0.000 1.940 55 A HA -0.132 4.189 4.320 0.002 0.000 0.219 55 A C 2.334 179.848 177.584 -0.116 0.000 1.176 55 A CA 0.964 52.954 52.037 -0.079 0.000 0.631 55 A CB -0.729 18.210 19.000 -0.101 0.000 0.814 55 A HN 0.215 nan 8.150 nan 0.000 0.446 56 L N -0.811 120.292 121.223 -0.201 0.000 2.156 56 L HA -0.120 4.221 4.340 0.002 0.000 0.208 56 L C 1.908 178.691 176.870 -0.144 0.000 1.095 56 L CA 0.994 55.621 54.840 -0.355 0.000 0.770 56 L CB -0.484 41.013 42.059 -0.937 0.000 0.914 56 L HN 0.269 nan 8.230 nan 0.000 0.439 57 D N 0.201 120.628 120.400 0.046 0.000 2.117 57 D HA -0.202 4.439 4.640 0.002 0.000 0.197 57 D C 2.080 178.527 176.300 0.244 0.000 0.987 57 D CA 1.154 55.298 54.000 0.240 0.000 0.829 57 D CB 0.064 41.058 40.800 0.323 0.000 0.961 57 D HN 0.189 nan 8.370 nan 0.000 0.460 58 K N 0.166 120.643 120.400 0.128 0.000 2.025 58 K HA -0.122 4.199 4.320 0.002 0.000 0.207 58 K C 2.057 178.697 176.600 0.066 0.000 1.049 58 K CA 0.639 56.992 56.287 0.110 0.000 0.933 58 K CB -0.189 32.337 32.500 0.043 0.000 0.714 58 K HN -0.039 nan 8.250 nan 0.000 0.438 59 I N 1.608 122.171 120.570 -0.013 0.000 2.286 59 I HA -0.206 3.965 4.170 0.002 0.000 0.248 59 I C 2.274 178.366 176.117 -0.041 0.000 1.115 59 I CA 1.341 62.609 61.300 -0.053 0.000 1.392 59 I CB -0.343 37.589 38.000 -0.114 0.000 1.065 59 I HN 0.169 nan 8.210 nan 0.000 0.418 60 R N -1.048 119.423 120.500 -0.049 0.000 2.075 60 R HA -0.207 4.134 4.340 0.002 0.000 0.232 60 R C 2.247 178.444 176.300 -0.171 0.000 1.126 60 R CA 1.698 57.727 56.100 -0.119 0.000 0.963 60 R CB -0.492 29.723 30.300 -0.141 0.000 0.858 60 R HN 0.342 nan 8.270 nan 0.000 0.435 61 Y N 0.861 121.170 120.300 0.016 0.000 2.373 61 Y HA -0.015 4.536 4.550 0.002 0.000 0.293 61 Y C 2.023 177.924 175.900 0.003 0.000 1.129 61 Y CA 1.161 59.268 58.100 0.012 0.000 1.226 61 Y CB 0.139 38.606 38.460 0.013 0.000 1.000 61 Y HN 0.192 nan 8.280 nan 0.000 0.549 62 E N -0.615 119.657 120.200 0.120 0.000 2.152 62 E HA -0.141 4.210 4.350 0.002 0.000 0.192 62 E C 2.258 178.875 176.600 0.029 0.000 0.983 62 E CA 1.193 57.632 56.400 0.066 0.000 0.818 62 E CB -0.088 29.637 29.700 0.042 0.000 0.758 62 E HN 0.478 nan 8.360 nan 0.000 0.467 63 S N 1.027 116.727 115.700 0.001 0.000 2.402 63 S HA -0.079 4.392 4.470 0.002 0.000 0.229 63 S C 2.116 176.710 174.600 -0.009 0.000 1.021 63 S CA 0.388 58.579 58.200 -0.015 0.000 0.974 63 S CB -0.474 62.703 63.200 -0.038 0.000 0.800 63 S HN 0.169 nan 8.310 nan 0.000 0.484 64 L N 1.908 123.128 121.223 -0.005 0.000 2.043 64 L HA -0.142 4.199 4.340 0.002 0.000 0.212 64 L C 3.109 179.990 176.870 0.018 0.000 1.075 64 L CA 1.911 56.755 54.840 0.005 0.000 0.752 64 L CB -1.365 40.712 42.059 0.031 0.000 0.891 64 L HN 0.668 nan 8.230 nan 0.000 0.432 65 T N -5.371 109.200 114.554 0.028 0.000 3.051 65 T HA -0.027 4.324 4.350 0.002 0.000 0.255 65 T C 0.677 175.386 174.700 0.016 0.000 1.085 65 T CA 0.114 62.229 62.100 0.025 0.000 1.109 65 T CB 0.228 69.116 68.868 0.032 0.000 0.921 65 T HN 0.120 nan 8.240 nan 0.000 0.488 66 D N 1.466 121.873 120.400 0.013 0.000 2.429 66 D HA 0.316 4.957 4.640 0.002 0.000 0.255 66 D C -2.500 173.800 176.300 -0.000 0.000 1.257 66 D CA -2.024 51.981 54.000 0.008 0.000 0.890 66 D CB 1.854 42.661 40.800 0.012 0.000 1.267 66 D HN -0.041 nan 8.370 nan 0.000 0.521 67 P HA -0.105 nan 4.420 nan 0.000 0.222 67 P C 1.450 178.743 177.300 -0.012 0.000 1.147 67 P CA 0.829 63.924 63.100 -0.009 0.000 0.790 67 P CB 0.207 31.902 31.700 -0.008 0.000 0.780 68 S N -0.821 114.874 115.700 -0.007 0.000 2.474 68 S HA -0.087 4.384 4.470 0.002 0.000 0.235 68 S C 1.777 176.369 174.600 -0.013 0.000 0.997 68 S CA 0.698 58.894 58.200 -0.008 0.000 0.949 68 S CB -0.825 62.373 63.200 -0.003 0.000 0.766 68 S HN 0.002 nan 8.310 nan 0.000 0.517 69 K N 1.308 121.699 120.400 -0.015 0.000 2.362 69 K HA 0.080 4.401 4.320 0.002 0.000 0.202 69 K C 1.403 177.977 176.600 -0.043 0.000 1.045 69 K CA 0.757 57.028 56.287 -0.026 0.000 0.936 69 K CB -0.533 31.952 32.500 -0.025 0.000 0.747 69 K HN 0.511 nan 8.250 nan 0.000 0.467 70 L N 0.400 121.600 121.223 -0.038 0.000 2.667 70 L HA 0.023 4.364 4.340 0.002 0.000 0.232 70 L C 0.859 177.707 176.870 -0.038 0.000 1.138 70 L CA -0.157 54.655 54.840 -0.046 0.000 0.921 70 L CB 0.057 42.090 42.059 -0.043 0.000 1.180 70 L HN -0.080 nan 8.230 nan 0.000 0.487 71 D N 0.465 120.847 120.400 -0.029 0.000 2.228 71 D HA -0.172 4.469 4.640 0.002 0.000 0.203 71 D C 2.067 178.351 176.300 -0.026 0.000 0.988 71 D CA 1.695 55.681 54.000 -0.022 0.000 0.864 71 D CB 0.099 40.890 40.800 -0.015 0.000 0.928 71 D HN 0.341 nan 8.370 nan 0.000 0.469 72 S N -0.958 114.720 115.700 -0.037 0.000 2.593 72 S HA 0.390 4.861 4.470 0.002 0.000 0.217 72 S C 0.941 175.511 174.600 -0.051 0.000 0.966 72 S CA 0.131 58.307 58.200 -0.041 0.000 0.914 72 S CB 0.593 63.764 63.200 -0.049 0.000 0.776 72 S HN 0.281 nan 8.310 nan 0.000 0.523 73 G N 0.832 109.601 108.800 -0.052 0.000 2.380 73 G HA2 0.091 4.052 3.960 0.002 0.000 0.250 73 G HA3 0.091 4.052 3.960 0.002 0.000 0.250 73 G C -0.192 174.668 174.900 -0.068 0.000 1.578 73 G CA -0.823 44.242 45.100 -0.057 0.000 0.974 73 G HN 0.094 nan 8.290 nan 0.000 0.680 74 K N 0.334 120.704 120.400 -0.049 0.000 2.167 74 K HA 0.035 4.356 4.320 0.002 0.000 0.203 74 K C 0.865 177.429 176.600 -0.059 0.000 1.052 74 K CA 0.689 56.949 56.287 -0.045 0.000 0.956 74 K CB 0.247 32.734 32.500 -0.022 0.000 0.735 74 K HN 0.647 nan 8.250 nan 0.000 0.451 75 E N 1.690 121.848 120.200 -0.069 0.000 2.344 75 E HA 0.084 4.435 4.350 0.002 0.000 0.270 75 E C -0.663 175.791 176.600 -0.243 0.000 1.021 75 E CA 0.018 56.370 56.400 -0.080 0.000 0.887 75 E CB 0.652 30.357 29.700 0.008 0.000 0.997 75 E HN 0.121 nan 8.360 nan 0.000 0.429 76 L N 5.289 126.430 121.223 -0.135 0.000 2.301 76 L HA 0.391 4.732 4.340 0.002 0.000 0.278 76 L C -0.481 176.354 176.870 -0.058 0.000 1.022 76 L CA -0.648 54.084 54.840 -0.181 0.000 0.854 76 L CB -0.158 41.883 42.059 -0.030 0.000 1.226 76 L HN 0.666 nan 8.230 nan 0.000 0.429 77 H N 1.921 120.965 119.070 -0.044 0.000 2.948 77 H HA 0.681 5.238 4.556 0.001 0.000 0.315 77 H C -1.362 173.955 175.328 -0.019 0.000 1.360 77 H CA -1.055 55.004 56.048 0.018 0.000 1.125 77 H CB 1.279 31.081 29.762 0.068 0.000 1.844 77 H HN 0.282 nan 8.280 nan 0.000 0.529 78 I N 1.579 122.318 120.570 0.281 0.000 2.466 78 I HA 0.337 4.508 4.170 0.002 0.000 0.289 78 I C -0.897 175.317 176.117 0.160 0.000 1.026 78 I CA -0.865 60.537 61.300 0.171 0.000 1.078 78 I CB 1.688 39.745 38.000 0.095 0.000 1.249 78 I HN 0.449 nan 8.210 nan 0.000 0.429 79 N N 7.003 125.791 118.700 0.146 0.000 2.361 79 N HA 0.628 5.369 4.740 0.002 0.000 0.302 79 N C -1.113 174.479 175.510 0.135 0.000 1.074 79 N CA -0.487 52.665 53.050 0.170 0.000 0.850 79 N CB 2.471 41.016 38.487 0.097 0.000 1.228 79 N HN 0.413 nan 8.380 nan 0.000 0.491 80 L N 2.336 123.663 121.223 0.174 0.000 2.325 80 L HA 0.563 4.904 4.340 0.002 0.000 0.281 80 L C -0.681 176.286 176.870 0.161 0.000 1.004 80 L CA -0.733 54.181 54.840 0.124 0.000 0.823 80 L CB 1.054 43.164 42.059 0.085 0.000 1.236 80 L HN 0.338 nan 8.230 nan 0.000 0.415 81 I N 5.410 126.049 120.570 0.115 0.000 2.464 81 I HA 0.318 4.489 4.170 0.002 0.000 0.277 81 I C -2.242 173.919 176.117 0.074 0.000 1.040 81 I CA -1.699 59.668 61.300 0.111 0.000 1.153 81 I CB 1.447 39.483 38.000 0.060 0.000 1.274 81 I HN 0.301 nan 8.210 nan 0.000 0.469 82 P HA 0.182 nan 4.420 nan 0.000 0.280 82 P C -0.766 176.562 177.300 0.046 0.000 1.244 82 P CA -0.331 62.807 63.100 0.063 0.000 0.784 82 P CB 1.126 32.868 31.700 0.070 0.000 0.913 83 N N 3.047 121.763 118.700 0.028 0.000 2.576 83 N HA 0.120 4.861 4.740 0.002 0.000 0.269 83 N C 0.626 176.146 175.510 0.018 0.000 1.058 83 N CA -0.414 52.648 53.050 0.019 0.000 0.860 83 N CB 0.856 39.346 38.487 0.005 0.000 1.249 83 N HN 0.129 nan 8.380 nan 0.000 0.525 84 K N 1.505 121.919 120.400 0.023 0.000 2.209 84 K HA -0.100 4.221 4.320 0.002 0.000 0.204 84 K C 1.216 177.828 176.600 0.021 0.000 1.048 84 K CA 1.244 57.544 56.287 0.022 0.000 0.940 84 K CB 0.355 32.867 32.500 0.021 0.000 0.729 84 K HN 0.578 nan 8.250 nan 0.000 0.451 85 Q N 0.456 120.268 119.800 0.019 0.000 2.119 85 Q HA -0.132 4.209 4.340 0.002 0.000 0.201 85 Q C 1.087 177.100 176.000 0.022 0.000 0.972 85 Q CA 1.256 57.071 55.803 0.020 0.000 0.847 85 Q CB 0.218 28.967 28.738 0.019 0.000 0.903 85 Q HN 0.223 nan 8.270 nan 0.000 0.433 86 D N -0.388 120.022 120.400 0.016 0.000 2.348 86 D HA -0.002 4.639 4.640 0.002 0.000 0.211 86 D C -0.125 176.186 176.300 0.018 0.000 0.998 86 D CA 0.138 54.148 54.000 0.017 0.000 0.873 86 D CB 0.129 40.924 40.800 -0.009 0.000 0.925 86 D HN 0.062 nan 8.370 nan 0.000 0.524 87 R N 0.971 121.481 120.500 0.017 0.000 3.251 87 R HA -0.173 4.168 4.340 0.002 0.000 0.249 87 R C -1.026 175.269 176.300 -0.008 0.000 0.949 87 R CA 0.940 57.052 56.100 0.021 0.000 0.645 87 R CB -2.171 28.153 30.300 0.040 0.000 1.065 87 R HN 0.306 nan 8.270 nan 0.000 0.452 88 T N -1.572 112.956 114.554 -0.043 0.000 2.893 88 T HA 0.623 4.974 4.350 0.002 0.000 0.291 88 T C -0.550 174.125 174.700 -0.041 0.000 1.028 88 T CA -1.143 60.891 62.100 -0.110 0.000 0.995 88 T CB 2.232 70.961 68.868 -0.231 0.000 1.051 88 T HN 0.178 nan 8.240 nan 0.000 0.470 89 L N 2.085 123.291 121.223 -0.027 0.000 2.325 89 L HA 0.688 5.029 4.340 0.002 0.000 0.281 89 L C -0.538 176.343 176.870 0.019 0.000 1.004 89 L CA -0.026 54.834 54.840 0.033 0.000 0.823 89 L CB 1.813 43.937 42.059 0.108 0.000 1.236 89 L HN 0.938 nan 8.230 nan 0.000 0.415 90 T N 6.205 120.772 114.554 0.021 0.000 2.794 90 T HA 0.627 4.978 4.350 0.002 0.000 0.280 90 T C -0.395 174.327 174.700 0.036 0.000 0.987 90 T CA -0.056 62.054 62.100 0.016 0.000 0.993 90 T CB 0.862 69.726 68.868 -0.006 0.000 0.939 90 T HN 0.347 nan 8.240 nan 0.000 0.449 91 I N 3.542 124.134 120.570 0.036 0.000 2.339 91 I HA 0.401 4.572 4.170 0.002 0.000 0.290 91 I C -0.337 175.792 176.117 0.020 0.000 0.994 91 I CA -0.504 60.816 61.300 0.034 0.000 1.191 91 I CB 1.495 39.512 38.000 0.029 0.000 1.343 91 I HN 0.297 nan 8.210 nan 0.000 0.458 92 V N 5.523 125.452 119.914 0.024 0.000 2.495 92 V HA 0.613 4.734 4.120 0.002 0.000 0.298 92 V C -0.785 175.326 176.094 0.030 0.000 1.031 92 V CA -0.577 61.731 62.300 0.014 0.000 0.871 92 V CB 1.849 33.671 31.823 -0.002 0.000 0.988 92 V HN 0.878 nan 8.190 nan 0.000 0.432 93 D N 1.131 121.526 120.400 -0.008 0.000 2.645 93 D HA 0.445 5.086 4.640 0.002 0.000 0.228 93 D C 0.165 176.406 176.300 -0.099 0.000 1.148 93 D CA -0.445 53.531 54.000 -0.039 0.000 0.860 93 D CB 1.962 42.715 40.800 -0.079 0.000 1.548 93 D HN 0.491 nan 8.370 nan 0.000 0.460 94 T N -1.181 113.262 114.554 -0.186 0.000 3.284 94 T HA 0.501 4.852 4.350 0.002 0.000 0.249 94 T C 0.914 175.481 174.700 -0.222 0.000 0.944 94 T CA -0.448 61.518 62.100 -0.224 0.000 0.919 94 T CB -0.431 68.226 68.868 -0.351 0.000 1.089 94 T HN 0.532 nan 8.240 nan 0.000 0.576 95 G N 0.770 109.451 108.800 -0.199 0.000 2.516 95 G HA2 0.448 4.409 3.960 0.002 0.000 0.276 95 G HA3 0.448 4.409 3.960 0.002 0.000 0.276 95 G C 0.814 175.613 174.900 -0.170 0.000 1.390 95 G CA -0.763 44.220 45.100 -0.194 0.000 1.050 95 G HN 0.424 nan 8.290 nan 0.000 0.519 96 I N -0.371 120.104 120.570 -0.158 0.000 2.614 96 I HA 0.154 4.325 4.170 0.002 0.000 0.258 96 I C 1.408 177.372 176.117 -0.254 0.000 1.189 96 I CA 1.570 62.743 61.300 -0.211 0.000 1.462 96 I CB -0.458 37.455 38.000 -0.146 0.000 1.092 96 I HN 0.958 nan 8.210 nan 0.000 0.442 97 G N 0.899 109.626 108.800 -0.122 0.000 2.725 97 G HA2 -0.250 3.711 3.960 0.002 0.000 0.220 97 G HA3 -0.250 3.711 3.960 0.002 0.000 0.220 97 G C -0.482 174.465 174.900 0.078 0.000 1.357 97 G CA -0.178 44.896 45.100 -0.042 0.000 0.866 97 G HN 0.231 nan 8.290 nan 0.000 0.548 98 M N 1.083 120.755 119.600 0.121 0.000 2.326 98 M HA 0.442 4.923 4.480 0.002 0.000 0.292 98 M C 0.754 177.108 176.300 0.090 0.000 1.081 98 M CA -0.305 55.049 55.300 0.090 0.000 0.919 98 M CB 2.511 35.087 32.600 -0.041 0.000 1.634 98 M HN 1.128 nan 8.290 nan 0.000 0.451 99 T N -1.367 113.162 114.554 -0.042 0.000 2.748 99 T HA 0.181 4.532 4.350 0.002 0.000 0.304 99 T C 0.998 175.515 174.700 -0.306 0.000 1.041 99 T CA -0.380 61.632 62.100 -0.146 0.000 1.033 99 T CB 1.121 69.843 68.868 -0.244 0.000 0.995 99 T HN 0.851 nan 8.240 nan 0.000 0.536 100 K N 0.492 120.504 120.400 -0.646 0.000 2.063 100 K HA -0.142 4.179 4.320 0.002 0.000 0.208 100 K C 2.448 178.816 176.600 -0.386 0.000 1.048 100 K CA 1.421 57.185 56.287 -0.871 0.000 0.928 100 K CB -0.894 31.007 32.500 -1.000 0.000 0.713 100 K HN 0.735 nan 8.250 nan 0.000 0.442 101 A N 1.364 124.018 122.820 -0.276 0.000 1.933 101 A HA -0.178 4.143 4.320 0.002 0.000 0.218 101 A C 1.637 179.119 177.584 -0.170 0.000 1.175 101 A CA 1.942 53.866 52.037 -0.188 0.000 0.628 101 A CB -0.549 18.366 19.000 -0.142 0.000 0.814 101 A HN 0.409 nan 8.150 nan 0.000 0.444 102 D N 0.141 120.439 120.400 -0.171 0.000 2.123 102 D HA -0.136 4.505 4.640 0.002 0.000 0.196 102 D C 1.891 178.088 176.300 -0.171 0.000 0.992 102 D CA 0.987 54.899 54.000 -0.147 0.000 0.833 102 D CB -0.411 40.314 40.800 -0.124 0.000 0.954 102 D HN 0.434 nan 8.370 nan 0.000 0.455 103 L N 0.309 121.423 121.223 -0.181 0.000 2.079 103 L HA -0.159 4.182 4.340 0.002 0.000 0.210 103 L C 2.392 179.188 176.870 -0.123 0.000 1.081 103 L CA 0.842 55.581 54.840 -0.168 0.000 0.752 103 L CB -0.192 41.832 42.059 -0.059 0.000 0.896 103 L HN 0.063 nan 8.230 nan 0.000 0.433 104 I N -0.918 119.571 120.570 -0.134 0.000 2.333 104 I HA -0.188 3.983 4.170 0.002 0.000 0.246 104 I C 2.079 178.134 176.117 -0.103 0.000 1.106 104 I CA 0.681 61.885 61.300 -0.160 0.000 1.411 104 I CB -0.331 37.429 38.000 -0.399 0.000 1.082 104 I HN 0.284 nan 8.210 nan 0.000 0.420 105 N N 1.215 119.850 118.700 -0.109 0.000 2.109 105 N HA -0.108 4.633 4.740 0.002 0.000 0.188 105 N C 1.485 176.969 175.510 -0.043 0.000 1.034 105 N CA 1.264 54.278 53.050 -0.060 0.000 0.846 105 N CB -0.480 37.969 38.487 -0.064 0.000 1.010 105 N HN 0.281 nan 8.380 nan 0.000 0.425 106 N N 0.297 118.939 118.700 -0.097 0.000 2.446 106 N HA 0.102 4.843 4.740 0.002 0.000 0.179 106 N C 0.293 175.711 175.510 -0.153 0.000 1.054 106 N CA 0.251 53.235 53.050 -0.109 0.000 0.905 106 N CB 0.442 38.839 38.487 -0.149 0.000 0.973 106 N HN 0.226 nan 8.380 nan 0.000 0.448 107 L N -0.563 120.531 121.223 -0.214 0.000 3.096 107 L HA 0.441 4.782 4.340 0.002 0.000 0.272 107 L C 0.861 177.703 176.870 -0.047 0.000 1.311 107 L CA -0.320 54.330 54.840 -0.316 0.000 0.943 107 L CB 0.621 42.135 42.059 -0.908 0.000 1.348 107 L HN 0.155 nan 8.230 nan 0.000 0.562 108 G N -0.398 108.529 108.800 0.211 0.000 3.819 108 G HA2 -0.218 3.743 3.960 0.002 0.000 0.210 108 G HA3 -0.218 3.743 3.960 0.002 0.000 0.210 108 G C 0.932 176.138 174.900 0.510 0.000 1.018 108 G CA 0.491 45.913 45.100 0.536 0.000 0.882 108 G HN 0.251 nan 8.290 nan 0.000 0.377 109 T N -0.607 114.146 114.554 0.332 0.000 3.037 109 T HA 0.506 4.857 4.350 0.002 0.000 0.251 109 T C 0.933 175.724 174.700 0.151 0.000 1.079 109 T CA 0.109 62.349 62.100 0.234 0.000 1.067 109 T CB 0.211 69.161 68.868 0.138 0.000 0.948 109 T HN 0.289 nan 8.240 nan 0.000 0.496 110 I N 2.292 122.938 120.570 0.126 0.000 2.336 110 I HA 0.615 4.786 4.170 0.002 0.000 0.292 110 I C 0.580 176.760 176.117 0.105 0.000 0.991 110 I CA -1.216 60.138 61.300 0.089 0.000 1.227 110 I CB 1.474 39.505 38.000 0.051 0.000 1.366 110 I HN 0.225 nan 8.210 nan 0.000 0.466 111 A N 6.963 129.837 122.820 0.090 0.000 2.246 111 A HA 0.746 5.067 4.320 0.002 0.000 0.291 111 A C -0.285 177.338 177.584 0.064 0.000 1.103 111 A CA -0.298 51.787 52.037 0.081 0.000 0.844 111 A CB 0.962 20.004 19.000 0.070 0.000 1.136 111 A HN 0.566 nan 8.150 nan 0.000 0.500 112 K N -0.766 119.672 120.400 0.062 0.000 2.527 112 K HA 0.336 4.657 4.320 0.002 0.000 0.260 112 K C 1.137 177.773 176.600 0.060 0.000 0.937 112 K CA 0.178 56.497 56.287 0.053 0.000 0.826 112 K CB 1.710 34.238 32.500 0.047 0.000 1.359 112 K HN 0.799 nan 8.250 nan 0.000 0.434 113 S N 0.418 116.147 115.700 0.049 0.000 2.414 113 S HA -0.251 4.220 4.470 0.002 0.000 0.241 113 S C 1.802 176.457 174.600 0.092 0.000 1.079 113 S CA 1.993 60.226 58.200 0.054 0.000 1.087 113 S CB -0.761 62.457 63.200 0.030 0.000 0.927 113 S HN 0.812 nan 8.310 nan 0.000 0.456 114 G N 1.154 110.018 108.800 0.107 0.000 2.501 114 G HA2 -0.099 3.862 3.960 0.002 0.000 0.220 114 G HA3 -0.099 3.862 3.960 0.002 0.000 0.220 114 G C 1.308 176.395 174.900 0.311 0.000 1.114 114 G CA 1.345 46.581 45.100 0.225 0.000 0.757 114 G HN 0.597 nan 8.290 nan 0.000 0.559 115 T N 0.336 114.997 114.554 0.179 0.000 2.643 115 T HA -0.086 4.265 4.350 0.002 0.000 0.264 115 T C 2.210 177.006 174.700 0.159 0.000 1.045 115 T CA 1.426 63.614 62.100 0.146 0.000 1.155 115 T CB -0.141 68.767 68.868 0.065 0.000 0.863 115 T HN 0.374 nan 8.240 nan 0.000 0.420 116 K N 1.014 121.489 120.400 0.125 0.000 2.057 116 K HA 0.005 4.326 4.320 0.002 0.000 0.206 116 K C 2.536 179.211 176.600 0.125 0.000 1.050 116 K CA 1.076 57.421 56.287 0.097 0.000 0.935 116 K CB -0.324 32.220 32.500 0.073 0.000 0.715 116 K HN 0.269 nan 8.250 nan 0.000 0.439 117 A N 0.967 123.903 122.820 0.193 0.000 1.865 117 A HA -0.195 4.126 4.320 0.002 0.000 0.217 117 A C 2.012 179.769 177.584 0.287 0.000 1.191 117 A CA 1.530 53.720 52.037 0.256 0.000 0.623 117 A CB -0.932 18.265 19.000 0.327 0.000 0.826 117 A HN 0.501 nan 8.150 nan 0.000 0.444 118 F N 0.458 120.507 119.950 0.165 0.000 2.102 118 F HA -0.180 4.348 4.527 0.001 0.000 0.298 118 F C 2.340 178.032 175.800 -0.181 0.000 1.105 118 F CA 2.001 59.853 58.000 -0.246 0.000 1.239 118 F CB -0.395 38.368 39.000 -0.395 0.000 0.991 118 F HN 0.161 nan 8.300 nan 0.000 0.474 119 M N -0.338 119.198 119.600 -0.107 0.000 2.195 119 M HA -0.251 4.230 4.480 0.002 0.000 0.260 119 M C 2.188 178.373 176.300 -0.191 0.000 1.066 119 M CA 1.901 57.097 55.300 -0.173 0.000 1.089 119 M CB -0.614 31.964 32.600 -0.036 0.000 1.377 119 M HN 0.264 nan 8.290 nan 0.000 0.411 120 E N 0.357 120.486 120.200 -0.118 0.000 2.122 120 E HA 0.053 4.404 4.350 0.002 0.000 0.190 120 E C 0.746 177.279 176.600 -0.111 0.000 0.977 120 E CA 0.335 56.690 56.400 -0.076 0.000 0.820 120 E CB 0.325 30.019 29.700 -0.009 0.000 0.770 120 E HN 0.410 nan 8.360 nan 0.000 0.462 127 D N 0.185 120.599 120.400 0.023 0.000 2.345 127 D HA 0.238 4.879 4.640 0.002 0.000 0.247 127 D C 0.804 177.133 176.300 0.049 0.000 1.108 127 D CA -0.337 53.695 54.000 0.052 0.000 0.894 127 D CB 1.140 41.976 40.800 0.061 0.000 1.203 127 D HN 0.441 nan 8.370 nan 0.000 0.430 128 I N 3.236 123.841 120.570 0.059 0.000 2.614 128 I HA -0.219 3.952 4.170 0.002 0.000 0.258 128 I C 2.241 178.397 176.117 0.065 0.000 1.189 128 I CA 1.211 62.520 61.300 0.015 0.000 1.462 128 I CB -0.368 37.533 38.000 -0.165 0.000 1.092 128 I HN 0.444 nan 8.210 nan 0.000 0.442 129 S N -0.527 115.193 115.700 0.034 0.000 2.603 129 S HA -0.086 4.385 4.470 0.002 0.000 0.229 129 S C 1.755 176.387 174.600 0.053 0.000 0.972 129 S CA 0.397 58.598 58.200 0.002 0.000 0.935 129 S CB -0.507 62.675 63.200 -0.030 0.000 0.769 129 S HN 0.351 nan 8.310 nan 0.000 0.536 130 M N 0.997 120.679 119.600 0.138 0.000 2.374 130 M HA 0.163 4.644 4.480 0.002 0.000 0.264 130 M C 1.963 178.360 176.300 0.161 0.000 1.067 130 M CA 0.671 56.114 55.300 0.237 0.000 1.103 130 M CB -1.102 31.689 32.600 0.319 0.000 1.402 130 M HN 0.465 nan 8.290 nan 0.000 0.444 131 I N 0.564 121.081 120.570 -0.088 0.000 2.399 131 I HA -0.225 3.946 4.170 0.002 0.000 0.254 131 I C 2.112 178.091 176.117 -0.230 0.000 1.146 131 I CA 1.330 62.250 61.300 -0.633 0.000 1.412 131 I CB -0.276 37.395 38.000 -0.549 0.000 1.076 131 I HN 0.284 nan 8.210 nan 0.000 0.432 132 G N -0.225 108.541 108.800 -0.056 0.000 2.432 132 G HA2 -0.263 3.698 3.960 0.002 0.000 0.219 132 G HA3 -0.263 3.698 3.960 0.002 0.000 0.219 132 G C 1.484 176.410 174.900 0.044 0.000 1.135 132 G CA 0.621 45.715 45.100 -0.009 0.000 0.767 132 G HN 0.505 nan 8.290 nan 0.000 0.550 133 Q N -0.841 119.041 119.800 0.137 0.000 2.269 133 Q HA 0.098 4.439 4.340 0.002 0.000 0.201 133 Q C 1.779 177.796 176.000 0.028 0.000 0.946 133 Q CA 0.511 56.365 55.803 0.086 0.000 0.877 133 Q CB -0.026 28.760 28.738 0.079 0.000 0.963 133 Q HN 0.533 nan 8.270 nan 0.000 0.472 134 F N -0.462 119.420 119.950 -0.113 0.000 2.811 134 F HA 0.209 4.737 4.527 0.002 0.000 0.301 134 F C 1.611 177.344 175.800 -0.112 0.000 1.151 134 F CA 0.785 58.719 58.000 -0.109 0.000 1.412 134 F CB 0.130 39.018 39.000 -0.186 0.000 1.113 134 F HN 0.163 nan 8.300 nan 0.000 0.579 135 G N -0.012 108.821 108.800 0.055 0.000 2.199 135 G HA2 -0.285 3.676 3.960 0.002 0.000 0.254 135 G HA3 -0.285 3.676 3.960 0.002 0.000 0.254 135 G C 0.686 175.614 174.900 0.046 0.000 0.982 135 G CA 0.386 45.504 45.100 0.030 0.000 0.632 135 G HN 0.549 nan 8.290 nan 0.000 0.529 136 V N -1.107 118.822 119.914 0.026 0.000 2.993 136 V HA 0.717 4.838 4.120 0.002 0.000 0.377 136 V C 1.824 177.997 176.094 0.133 0.000 1.318 136 V CA 0.929 63.317 62.300 0.146 0.000 1.312 136 V CB -0.055 31.825 31.823 0.096 0.000 1.342 136 V HN 0.785 nan 8.190 nan 0.000 0.544 137 G N 0.636 109.450 108.800 0.024 0.000 2.448 137 G HA2 -0.265 3.696 3.960 0.002 0.000 0.219 137 G HA3 -0.265 3.696 3.960 0.002 0.000 0.219 137 G C 1.107 176.005 174.900 -0.004 0.000 1.127 137 G CA 1.050 46.134 45.100 -0.027 0.000 0.766 137 G HN 0.644 nan 8.290 nan 0.000 0.552 138 F N 1.127 120.986 119.950 -0.152 0.000 2.147 138 F HA -0.175 4.353 4.527 0.001 0.000 0.301 138 F C 2.062 177.708 175.800 -0.257 0.000 1.084 138 F CA 1.115 58.937 58.000 -0.298 0.000 1.268 138 F CB -0.251 38.420 39.000 -0.549 0.000 1.009 138 F HN 0.239 nan 8.300 nan 0.000 0.486 139 Y N 0.409 120.575 120.300 -0.224 0.000 2.583 139 Y HA -0.039 4.512 4.550 0.002 0.000 0.293 139 Y C 2.720 178.518 175.900 -0.171 0.000 1.157 139 Y CA 0.765 58.731 58.100 -0.224 0.000 1.315 139 Y CB -0.981 37.461 38.460 -0.030 0.000 1.021 139 Y HN 0.224 nan 8.280 nan 0.000 0.536 140 S N -0.359 115.289 115.700 -0.087 0.000 2.500 140 S HA -0.187 4.284 4.470 0.002 0.000 0.239 140 S C 2.223 176.729 174.600 -0.156 0.000 0.989 140 S CA 0.597 58.739 58.200 -0.097 0.000 0.951 140 S CB -0.515 62.641 63.200 -0.073 0.000 0.759 140 S HN 0.391 nan 8.310 nan 0.000 0.523 141 A N 1.133 123.768 122.820 -0.309 0.000 1.917 141 A HA -0.073 4.248 4.320 0.002 0.000 0.219 141 A C 1.801 179.089 177.584 -0.494 0.000 1.182 141 A CA 1.463 53.218 52.037 -0.470 0.000 0.633 141 A CB -1.177 17.364 19.000 -0.764 0.000 0.819 141 A HN 0.658 nan 8.150 nan 0.000 0.448 142 Y N 0.072 120.226 120.300 -0.243 0.000 2.578 142 Y HA 0.114 4.665 4.550 0.001 0.000 0.297 142 Y C 1.812 177.625 175.900 -0.145 0.000 1.176 142 Y CA 0.246 58.255 58.100 -0.152 0.000 1.315 142 Y CB -0.398 38.014 38.460 -0.080 0.000 1.031 142 Y HN 0.211 nan 8.280 nan 0.000 0.524 143 L N -0.782 120.377 121.223 -0.108 0.000 2.131 143 L HA -0.162 4.179 4.340 0.002 0.000 0.210 143 L C 1.904 178.664 176.870 -0.184 0.000 1.092 143 L CA 1.444 56.204 54.840 -0.133 0.000 0.759 143 L CB -0.372 41.578 42.059 -0.182 0.000 0.903 143 L HN 0.302 nan 8.230 nan 0.000 0.435 144 V N -5.406 114.295 119.914 -0.355 0.000 3.497 144 V HA 0.491 4.612 4.120 0.002 0.000 0.272 144 V C 0.663 176.590 176.094 -0.279 0.000 1.474 144 V CA -0.016 62.053 62.300 -0.384 0.000 1.025 144 V CB 0.103 31.432 31.823 -0.825 0.000 0.820 144 V HN 0.089 nan 8.190 nan 0.000 0.437 145 A N 1.464 124.110 122.820 -0.290 0.000 2.317 145 A HA 0.709 5.030 4.320 0.002 0.000 0.327 145 A C 0.813 178.373 177.584 -0.041 0.000 1.178 145 A CA 0.140 52.062 52.037 -0.192 0.000 0.817 145 A CB 1.156 19.969 19.000 -0.313 0.000 1.189 145 A HN 0.574 nan 8.150 nan 0.000 0.489 146 E N 1.315 121.540 120.200 0.042 0.000 2.385 146 E HA 0.133 4.484 4.350 0.002 0.000 0.194 146 E C 0.382 177.082 176.600 0.167 0.000 1.013 146 E CA 0.471 56.943 56.400 0.119 0.000 0.866 146 E CB 0.206 29.956 29.700 0.083 0.000 0.832 146 E HN 0.464 nan 8.360 nan 0.000 0.500 147 K N 0.668 121.134 120.400 0.110 0.000 2.525 147 K HA 0.401 4.722 4.320 0.002 0.000 0.254 147 K C -1.965 174.704 176.600 0.115 0.000 0.934 147 K CA -0.726 55.634 56.287 0.122 0.000 0.802 147 K CB 2.667 35.118 32.500 -0.082 0.000 1.295 147 K HN -0.043 nan 8.250 nan 0.000 0.433 148 V N 2.887 122.920 119.914 0.199 0.000 2.487 148 V HA 0.430 4.551 4.120 0.002 0.000 0.298 148 V C -0.749 175.635 176.094 0.483 0.000 1.028 148 V CA -0.601 61.850 62.300 0.252 0.000 0.860 148 V CB 1.946 33.811 31.823 0.069 0.000 0.991 148 V HN 0.870 nan 8.190 nan 0.000 0.427 149 T N 4.344 119.150 114.554 0.420 0.000 2.797 149 T HA 0.597 4.948 4.350 0.002 0.000 0.279 149 T C -0.438 174.479 174.700 0.360 0.000 0.991 149 T CA -0.435 61.917 62.100 0.420 0.000 0.979 149 T CB 1.669 70.746 68.868 0.348 0.000 0.943 149 T HN 0.326 nan 8.240 nan 0.000 0.444 150 V N 4.666 124.824 119.914 0.407 0.000 2.350 150 V HA 0.432 4.553 4.120 0.002 0.000 0.285 150 V C -0.573 175.632 176.094 0.184 0.000 1.014 150 V CA -0.827 61.590 62.300 0.195 0.000 0.831 150 V CB 0.923 32.727 31.823 -0.031 0.000 1.000 150 V HN 0.729 nan 8.190 nan 0.000 0.433 151 I N 4.256 124.898 120.570 0.121 0.000 2.336 151 I HA 0.586 4.757 4.170 0.002 0.000 0.292 151 I C 0.361 176.520 176.117 0.069 0.000 0.991 151 I CA 0.387 61.751 61.300 0.107 0.000 1.227 151 I CB 1.810 39.857 38.000 0.079 0.000 1.366 151 I HN 0.615 nan 8.210 nan 0.000 0.466 152 T N 5.621 120.233 114.554 0.096 0.000 2.912 152 T HA 0.636 4.987 4.350 0.002 0.000 0.299 152 T C -1.116 173.650 174.700 0.111 0.000 1.052 152 T CA -0.811 61.335 62.100 0.076 0.000 0.996 152 T CB 0.890 69.793 68.868 0.058 0.000 1.070 152 T HN 0.607 nan 8.240 nan 0.000 0.465 153 K N 3.091 123.534 120.400 0.072 0.000 2.545 153 K HA 0.397 4.718 4.320 0.002 0.000 0.252 153 K C -1.264 175.387 176.600 0.085 0.000 0.948 153 K CA -0.781 55.554 56.287 0.079 0.000 0.827 153 K CB 0.784 33.295 32.500 0.018 0.000 1.128 153 K HN 0.659 nan 8.250 nan 0.000 0.429 154 H N 3.228 122.331 119.070 0.055 0.000 2.467 154 H HA 0.302 4.859 4.556 0.001 0.000 0.331 154 H C -0.557 174.785 175.328 0.025 0.000 1.120 154 H CA -0.418 55.649 56.048 0.031 0.000 1.270 154 H CB 1.187 30.974 29.762 0.042 0.000 1.466 154 H HN 0.677 nan 8.280 nan 0.000 0.504 155 N N 3.199 121.905 118.700 0.010 0.000 2.294 155 N HA -0.115 4.626 4.740 0.002 0.000 0.263 155 N C -0.073 175.569 175.510 0.221 0.000 1.281 155 N CA 0.986 54.089 53.050 0.088 0.000 0.846 155 N CB 0.064 38.546 38.487 -0.008 0.000 1.061 155 N HN 0.617 nan 8.380 nan 0.000 0.478 156 D N -0.047 120.422 120.400 0.114 0.000 3.099 156 D HA -0.149 4.492 4.640 0.002 0.000 0.213 156 D C -0.894 175.462 176.300 0.093 0.000 1.121 156 D CA 1.092 55.146 54.000 0.090 0.000 0.951 156 D CB -0.882 39.971 40.800 0.088 0.000 1.102 156 D HN 0.565 nan 8.370 nan 0.000 0.423 157 D N -0.294 120.176 120.400 0.116 0.000 2.570 157 D HA 0.219 4.860 4.640 0.002 0.000 0.244 157 D C 0.396 176.739 176.300 0.071 0.000 1.178 157 D CA -0.582 53.495 54.000 0.128 0.000 0.881 157 D CB 1.330 42.249 40.800 0.199 0.000 1.453 157 D HN -0.213 nan 8.370 nan 0.000 0.447 158 E N 0.560 120.758 120.200 -0.004 0.000 2.409 158 E HA 0.025 4.376 4.350 0.002 0.000 0.257 158 E C -0.147 176.201 176.600 -0.419 0.000 1.150 158 E CA 0.024 56.259 56.400 -0.275 0.000 0.942 158 E CB 0.843 30.250 29.700 -0.488 0.000 0.979 158 E HN 0.300 nan 8.360 nan 0.000 0.447 159 Q N 1.320 120.894 119.800 -0.376 0.000 2.279 159 Q HA 0.189 4.530 4.340 0.002 0.000 0.256 159 Q C -1.453 174.316 176.000 -0.385 0.000 0.937 159 Q CA -0.149 55.511 55.803 -0.238 0.000 0.933 159 Q CB 0.401 29.072 28.738 -0.110 0.000 1.189 159 Q HN 0.326 nan 8.270 nan 0.000 0.417 160 Y N 0.954 121.288 120.300 0.056 0.000 2.549 160 Y HA 0.688 5.239 4.550 0.002 0.000 0.339 160 Y C -0.199 175.761 175.900 0.100 0.000 1.053 160 Y CA -0.980 57.167 58.100 0.077 0.000 1.105 160 Y CB 2.158 40.668 38.460 0.083 0.000 1.258 160 Y HN 0.654 nan 8.280 nan 0.000 0.478 161 A N 1.924 124.917 122.820 0.289 0.000 2.319 161 A HA 0.500 4.821 4.320 0.002 0.000 0.310 161 A C -1.890 175.888 177.584 0.324 0.000 1.152 161 A CA -0.561 51.631 52.037 0.258 0.000 0.783 161 A CB 0.287 19.395 19.000 0.180 0.000 1.184 161 A HN 0.861 nan 8.150 nan 0.000 0.474 162 W N 2.215 123.591 121.300 0.126 0.000 2.469 162 W HA 0.657 5.318 4.660 0.002 0.000 0.320 162 W C -0.206 176.409 176.519 0.160 0.000 1.086 162 W CA -0.147 57.275 57.345 0.127 0.000 1.211 162 W CB 1.010 30.473 29.460 0.006 0.000 1.298 162 W HN 0.761 nan 8.180 nan 0.000 0.525 163 E N 3.858 123.944 120.200 -0.191 0.000 2.343 163 E HA 0.515 4.866 4.350 0.002 0.000 0.278 163 E C -1.773 174.570 176.600 -0.428 0.000 0.910 163 E CA -0.649 55.683 56.400 -0.114 0.000 0.757 163 E CB 2.112 31.829 29.700 0.030 0.000 1.218 163 E HN 0.246 nan 8.360 nan 0.000 0.435 164 S N 1.695 117.327 115.700 -0.114 0.000 2.543 164 S HA 0.329 4.800 4.470 0.002 0.000 0.273 164 S C -0.798 173.986 174.600 0.307 0.000 1.152 164 S CA -0.519 57.723 58.200 0.070 0.000 0.910 164 S CB 1.559 64.849 63.200 0.150 0.000 1.105 164 S HN 0.380 nan 8.310 nan 0.000 0.465 165 S N 2.551 118.374 115.700 0.205 0.000 2.572 165 S HA 0.489 4.960 4.470 0.002 0.000 0.228 165 S C 0.780 175.453 174.600 0.121 0.000 0.963 165 S CA 0.294 58.620 58.200 0.210 0.000 0.939 165 S CB 0.509 63.773 63.200 0.107 0.000 0.804 165 S HN 1.887 nan 8.310 nan 0.000 0.480 166 A N 0.671 123.527 122.820 0.062 0.000 2.914 166 A HA -0.120 4.201 4.320 0.002 0.000 0.280 166 A C 1.060 178.631 177.584 -0.022 0.000 1.447 166 A CA 0.655 52.609 52.037 -0.138 0.000 0.759 166 A CB -1.893 16.800 19.000 -0.511 0.000 1.034 166 A HN 0.684 nan 8.150 nan 0.000 0.529 167 G N -1.611 107.242 108.800 0.089 0.000 3.523 167 G HA2 0.552 4.513 3.960 0.002 0.000 0.270 167 G HA3 0.552 4.513 3.960 0.002 0.000 0.270 167 G C 1.591 176.555 174.900 0.106 0.000 1.134 167 G CA 1.339 46.480 45.100 0.068 0.000 0.825 167 G HN 2.342 nan 8.290 nan 0.000 0.534 168 G N -0.539 108.379 108.800 0.196 0.000 2.213 168 G HA2 -0.123 3.838 3.960 0.002 0.000 0.226 168 G HA3 -0.123 3.838 3.960 0.002 0.000 0.226 168 G C 0.471 175.629 174.900 0.430 0.000 0.992 168 G CA 0.599 45.867 45.100 0.280 0.000 0.632 168 G HN 1.665 nan 8.290 nan 0.000 0.511 169 S N -0.520 115.384 115.700 0.339 0.000 2.651 169 S HA 0.926 5.397 4.470 0.002 0.000 0.279 169 S C -0.727 173.838 174.600 -0.058 0.000 1.148 169 S CA -0.258 57.931 58.200 -0.018 0.000 0.837 169 S CB 2.554 65.679 63.200 -0.126 0.000 1.138 169 S HN 1.749 nan 8.310 nan 0.000 0.478 170 F N -1.159 118.527 119.950 -0.440 0.000 2.626 170 F HA 0.869 5.397 4.527 0.001 0.000 0.311 170 F C -0.601 174.986 175.800 -0.355 0.000 1.088 170 F CA -0.682 57.008 58.000 -0.516 0.000 0.949 170 F CB 1.314 39.744 39.000 -0.949 0.000 1.322 170 F HN 0.802 nan 8.300 nan 0.000 0.461 171 T N -0.021 114.449 114.554 -0.139 0.000 2.856 171 T HA 0.811 5.162 4.350 0.002 0.000 0.283 171 T C -1.187 173.561 174.700 0.079 0.000 1.008 171 T CA -0.736 61.332 62.100 -0.053 0.000 0.997 171 T CB 1.538 70.371 68.868 -0.058 0.000 0.992 171 T HN 0.720 nan 8.240 nan 0.000 0.454 172 V N 3.504 123.529 119.914 0.186 0.000 2.680 172 V HA 0.879 5.000 4.120 0.002 0.000 0.309 172 V C -0.058 176.160 176.094 0.207 0.000 1.052 172 V CA -0.999 61.452 62.300 0.251 0.000 0.908 172 V CB 1.741 33.759 31.823 0.324 0.000 1.001 172 V HN 1.219 nan 8.190 nan 0.000 0.431 173 R N 0.941 121.582 120.500 0.236 0.000 2.712 173 R HA 0.503 4.844 4.340 0.002 0.000 0.272 173 R C -1.134 175.299 176.300 0.222 0.000 1.032 173 R CA -0.747 55.470 56.100 0.195 0.000 0.874 173 R CB 1.400 31.768 30.300 0.114 0.000 1.256 173 R HN 0.457 nan 8.270 nan 0.000 0.468 174 T N 1.158 115.789 114.554 0.127 0.000 2.919 174 T HA 0.048 4.399 4.350 0.002 0.000 0.302 174 T C -0.565 174.129 174.700 -0.010 0.000 1.031 174 T CA 0.439 62.527 62.100 -0.020 0.000 1.127 174 T CB 0.617 69.448 68.868 -0.061 0.000 0.952 174 T HN 0.476 nan 8.240 nan 0.000 0.540 175 D N 0.940 121.307 120.400 -0.055 0.000 2.232 175 D HA 0.274 4.915 4.640 0.002 0.000 0.242 175 D C 1.295 177.582 176.300 -0.021 0.000 1.093 175 D CA -0.452 53.544 54.000 -0.007 0.000 0.845 175 D CB 1.014 41.819 40.800 0.009 0.000 1.124 175 D HN 0.516 nan 8.370 nan 0.000 0.467 176 T N 0.346 114.900 114.554 -0.000 0.000 3.065 176 T HA 0.249 4.600 4.350 0.002 0.000 0.252 176 T C 1.315 176.015 174.700 -0.001 0.000 1.099 176 T CA -0.016 62.081 62.100 -0.004 0.000 1.063 176 T CB -0.026 68.844 68.868 0.004 0.000 0.948 176 T HN 0.307 nan 8.240 nan 0.000 0.506 177 G N 0.923 109.728 108.800 0.007 0.000 2.418 177 G HA2 0.207 4.168 3.960 0.002 0.000 0.276 177 G HA3 0.207 4.168 3.960 0.002 0.000 0.276 177 G C -0.439 174.460 174.900 -0.001 0.000 1.442 177 G CA -0.695 44.410 45.100 0.009 0.000 1.066 177 G HN 0.516 nan 8.290 nan 0.000 0.553 178 E N 0.586 120.785 120.200 -0.002 0.000 2.324 178 E HA 0.216 4.567 4.350 0.002 0.000 0.271 178 E C -2.097 174.495 176.600 -0.014 0.000 1.028 178 E CA -1.410 54.984 56.400 -0.009 0.000 0.890 178 E CB 0.658 30.351 29.700 -0.012 0.000 1.004 178 E HN 0.029 nan 8.360 nan 0.000 0.431 179 P HA 0.010 nan 4.420 nan 0.000 0.271 179 P C -0.773 176.514 177.300 -0.022 0.000 1.226 179 P CA 0.567 63.655 63.100 -0.021 0.000 0.765 179 P CB 0.512 32.199 31.700 -0.022 0.000 0.835 180 M N 1.516 121.103 119.600 -0.022 0.000 2.342 180 M HA 0.337 4.818 4.480 0.002 0.000 0.332 180 M C 1.750 178.034 176.300 -0.028 0.000 1.166 180 M CA -0.227 55.058 55.300 -0.025 0.000 1.086 180 M CB 1.256 33.842 32.600 -0.023 0.000 1.541 180 M HN 0.406 nan 8.290 nan 0.000 0.462 181 G N 0.851 109.631 108.800 -0.033 0.000 2.395 181 G HA2 0.022 3.983 3.960 0.002 0.000 0.214 181 G HA3 0.022 3.983 3.960 0.002 0.000 0.214 181 G C 0.477 175.349 174.900 -0.046 0.000 1.177 181 G CA 0.408 45.486 45.100 -0.037 0.000 0.794 181 G HN 0.613 nan 8.290 nan 0.000 0.532 182 R N -1.793 118.671 120.500 -0.061 0.000 2.644 182 R HA 0.501 4.842 4.340 0.002 0.000 0.257 182 R C -0.464 175.783 176.300 -0.088 0.000 1.082 182 R CA 0.301 56.353 56.100 -0.078 0.000 0.927 182 R CB 0.861 31.097 30.300 -0.107 0.000 1.258 182 R HN 0.820 nan 8.270 nan 0.000 0.459 183 G N 0.823 109.573 108.800 -0.082 0.000 2.298 183 G HA2 -0.011 3.950 3.960 0.002 0.000 0.309 183 G HA3 -0.011 3.950 3.960 0.002 0.000 0.309 183 G C -1.492 173.376 174.900 -0.052 0.000 1.279 183 G CA -0.433 44.615 45.100 -0.086 0.000 1.042 183 G HN 0.568 nan 8.290 nan 0.000 0.480 184 T N 0.562 115.083 114.554 -0.056 0.000 2.893 184 T HA 0.640 4.991 4.350 0.002 0.000 0.293 184 T C -0.617 174.067 174.700 -0.027 0.000 1.027 184 T CA -0.543 61.532 62.100 -0.041 0.000 0.988 184 T CB 1.879 70.706 68.868 -0.069 0.000 1.043 184 T HN 0.693 nan 8.240 nan 0.000 0.461 185 K N 2.846 123.242 120.400 -0.007 0.000 2.413 185 K HA 0.632 4.953 4.320 0.002 0.000 0.257 185 K C -1.457 175.159 176.600 0.028 0.000 0.946 185 K CA -0.592 55.700 56.287 0.008 0.000 0.823 185 K CB 1.136 33.644 32.500 0.014 0.000 1.109 185 K HN 0.365 nan 8.250 nan 0.000 0.427 186 V N 6.428 126.360 119.914 0.031 0.000 2.370 186 V HA 0.411 4.532 4.120 0.002 0.000 0.283 186 V C -0.097 176.032 176.094 0.059 0.000 1.023 186 V CA -0.727 61.609 62.300 0.060 0.000 0.857 186 V CB 1.274 33.135 31.823 0.063 0.000 0.985 186 V HN 0.689 nan 8.190 nan 0.000 0.443 187 I N 6.185 126.807 120.570 0.087 0.000 2.359 187 I HA 0.361 4.532 4.170 0.002 0.000 0.284 187 I C -0.446 175.695 176.117 0.039 0.000 1.018 187 I CA -0.319 60.999 61.300 0.031 0.000 1.173 187 I CB 1.205 39.226 38.000 0.035 0.000 1.326 187 I HN 0.386 nan 8.210 nan 0.000 0.462 188 L N 6.237 127.442 121.223 -0.029 0.000 2.295 188 L HA 0.286 4.627 4.340 0.002 0.000 0.288 188 L C 0.256 177.082 176.870 -0.074 0.000 1.079 188 L CA -0.374 54.442 54.840 -0.040 0.000 0.830 188 L CB -0.257 41.750 42.059 -0.087 0.000 1.200 188 L HN 0.503 nan 8.230 nan 0.000 0.438 189 H N 5.412 124.467 119.070 -0.025 0.000 2.911 189 H HA 0.267 4.823 4.556 0.001 0.000 0.273 189 H C -0.045 175.265 175.328 -0.029 0.000 1.157 189 H CA -0.599 55.446 56.048 -0.005 0.000 1.402 189 H CB 0.617 30.392 29.762 0.022 0.000 1.463 189 H HN 0.468 nan 8.280 nan 0.000 0.475 190 L N 2.769 124.022 121.223 0.050 0.000 2.452 190 L HA 0.103 4.444 4.340 0.002 0.000 0.267 190 L C 0.912 177.802 176.870 0.032 0.000 1.188 190 L CA -0.225 54.616 54.840 0.002 0.000 0.821 190 L CB 0.573 42.638 42.059 0.010 0.000 1.102 190 L HN 0.418 nan 8.230 nan 0.000 0.470 191 K N 1.053 121.462 120.400 0.015 0.000 2.380 191 K HA -0.061 4.260 4.320 0.002 0.000 0.267 191 K C 0.992 177.620 176.600 0.046 0.000 0.990 191 K CA 0.047 56.356 56.287 0.037 0.000 0.946 191 K CB 0.557 33.079 32.500 0.035 0.000 0.937 191 K HN 0.535 nan 8.250 nan 0.000 0.491 192 E N 1.502 121.730 120.200 0.047 0.000 2.171 192 E HA -0.243 4.108 4.350 0.002 0.000 0.197 192 E C 0.676 177.303 176.600 0.046 0.000 0.997 192 E CA 1.731 58.157 56.400 0.044 0.000 0.810 192 E CB 0.174 29.898 29.700 0.040 0.000 0.738 192 E HN 0.607 nan 8.360 nan 0.000 0.467 193 D N -0.901 119.531 120.400 0.053 0.000 2.368 193 D HA -0.050 4.591 4.640 0.002 0.000 0.218 193 D C 0.476 176.822 176.300 0.075 0.000 1.112 193 D CA 0.058 54.093 54.000 0.058 0.000 0.834 193 D CB 0.364 41.203 40.800 0.065 0.000 0.953 193 D HN 0.101 nan 8.370 nan 0.000 0.505 194 Q N 0.395 120.247 119.800 0.086 0.000 2.135 194 Q HA 0.085 4.426 4.340 0.002 0.000 0.231 194 Q C 1.171 177.267 176.000 0.160 0.000 0.817 194 Q CA 0.185 56.080 55.803 0.154 0.000 1.073 194 Q CB 0.750 29.573 28.738 0.142 0.000 1.176 194 Q HN 0.418 nan 8.270 nan 0.000 0.478 195 T N -2.423 112.172 114.554 0.070 0.000 3.113 195 T HA -0.120 4.231 4.350 0.002 0.000 0.263 195 T C 1.464 176.165 174.700 0.003 0.000 1.143 195 T CA 0.978 63.108 62.100 0.051 0.000 1.090 195 T CB -0.002 68.884 68.868 0.030 0.000 0.922 195 T HN 0.500 nan 8.240 nan 0.000 0.521 196 E N 0.409 120.546 120.200 -0.105 0.000 2.204 196 E HA -0.208 4.143 4.350 0.002 0.000 0.195 196 E C 0.917 177.354 176.600 -0.271 0.000 0.990 196 E CA 0.930 57.184 56.400 -0.245 0.000 0.821 196 E CB -0.736 28.716 29.700 -0.412 0.000 0.750 196 E HN 0.687 nan 8.360 nan 0.000 0.477 197 Y N 0.802 121.146 120.300 0.073 0.000 2.502 197 Y HA 0.187 4.738 4.550 0.001 0.000 0.295 197 Y C 1.515 177.470 175.900 0.091 0.000 1.193 197 Y CA 0.245 58.417 58.100 0.120 0.000 1.295 197 Y CB 0.106 38.696 38.460 0.216 0.000 1.059 197 Y HN 0.035 nan 8.280 nan 0.000 0.514 198 L N -0.427 120.873 121.223 0.127 0.000 2.592 198 L HA 0.111 4.452 4.340 0.002 0.000 0.227 198 L C 0.331 177.232 176.870 0.052 0.000 1.127 198 L CA 0.289 55.182 54.840 0.088 0.000 0.884 198 L CB 0.041 42.136 42.059 0.060 0.000 1.065 198 L HN 0.114 nan 8.230 nan 0.000 0.457 199 E N 0.825 121.042 120.200 0.028 0.000 2.200 199 E HA 0.004 4.355 4.350 0.002 0.000 0.283 199 E C 0.484 177.092 176.600 0.012 0.000 1.015 199 E CA -0.175 56.228 56.400 0.004 0.000 0.819 199 E CB 1.674 31.357 29.700 -0.029 0.000 1.081 199 E HN 0.119 nan 8.360 nan 0.000 0.397 200 E N 4.523 124.727 120.200 0.008 0.000 2.058 200 E HA -0.278 4.073 4.350 0.002 0.000 0.194 200 E C 1.926 178.524 176.600 -0.004 0.000 0.997 200 E CA 1.592 57.994 56.400 0.003 0.000 0.801 200 E CB 0.139 29.835 29.700 -0.006 0.000 0.746 200 E HN 0.519 nan 8.360 nan 0.000 0.450 201 R N 0.187 120.681 120.500 -0.011 0.000 2.081 201 R HA -0.156 4.185 4.340 0.002 0.000 0.235 201 R C 2.392 178.684 176.300 -0.014 0.000 1.131 201 R CA 1.608 57.698 56.100 -0.016 0.000 0.960 201 R CB -0.475 29.813 30.300 -0.020 0.000 0.856 201 R HN -0.015 nan 8.270 nan 0.000 0.436 202 R N 1.196 121.686 120.500 -0.017 0.000 2.073 202 R HA 0.091 4.432 4.340 0.002 0.000 0.229 202 R C 2.216 178.536 176.300 0.034 0.000 1.120 202 R CA 1.322 57.411 56.100 -0.017 0.000 0.967 202 R CB -0.323 29.928 30.300 -0.081 0.000 0.862 202 R HN 0.335 nan 8.270 nan 0.000 0.436 203 I N 0.674 121.273 120.570 0.049 0.000 2.179 203 I HA -0.299 3.871 4.170 0.002 0.000 0.242 203 I C 2.067 178.198 176.117 0.024 0.000 1.088 203 I CA 1.527 62.865 61.300 0.064 0.000 1.357 203 I CB -0.292 37.745 38.000 0.061 0.000 1.051 203 I HN 0.186 nan 8.210 nan 0.000 0.409 204 K N 0.847 121.249 120.400 0.004 0.000 2.097 204 K HA -0.225 4.096 4.320 0.002 0.000 0.206 204 K C 1.974 178.559 176.600 -0.024 0.000 1.049 204 K CA 1.940 58.218 56.287 -0.015 0.000 0.933 204 K CB -0.183 32.304 32.500 -0.022 0.000 0.717 204 K HN 0.567 nan 8.250 nan 0.000 0.442 205 E N 0.827 121.016 120.200 -0.018 0.000 2.112 205 E HA -0.106 4.245 4.350 0.002 0.000 0.190 205 E C 1.983 178.557 176.600 -0.043 0.000 0.979 205 E CA 0.713 57.093 56.400 -0.034 0.000 0.814 205 E CB -0.341 29.343 29.700 -0.026 0.000 0.762 205 E HN 0.222 nan 8.360 nan 0.000 0.460 206 I N 1.490 122.062 120.570 0.003 0.000 2.226 206 I HA -0.234 3.937 4.170 0.002 0.000 0.245 206 I C 2.373 178.481 176.117 -0.015 0.000 1.100 206 I CA 0.802 62.120 61.300 0.032 0.000 1.374 206 I CB -0.154 37.898 38.000 0.086 0.000 1.057 206 I HN 0.042 nan 8.210 nan 0.000 0.413 207 V N 1.087 120.984 119.914 -0.029 0.000 2.307 207 V HA -0.290 3.831 4.120 0.002 0.000 0.245 207 V C 2.517 178.566 176.094 -0.076 0.000 1.045 207 V CA 2.037 64.312 62.300 -0.042 0.000 1.024 207 V CB -0.670 31.134 31.823 -0.031 0.000 0.651 207 V HN 0.431 nan 8.190 nan 0.000 0.449 208 K N 0.542 120.889 120.400 -0.087 0.000 2.147 208 K HA -0.242 4.079 4.320 0.002 0.000 0.205 208 K C 2.162 178.653 176.600 -0.180 0.000 1.049 208 K CA 1.882 58.100 56.287 -0.115 0.000 0.936 208 K CB -0.109 32.335 32.500 -0.092 0.000 0.722 208 K HN 0.435 nan 8.250 nan 0.000 0.446 209 K N -1.257 119.002 120.400 -0.235 0.000 2.211 209 K HA -0.058 4.263 4.320 0.002 0.000 0.201 209 K C 1.152 177.453 176.600 -0.498 0.000 1.052 209 K CA 0.852 56.895 56.287 -0.407 0.000 0.973 209 K CB 0.260 32.427 32.500 -0.555 0.000 0.766 209 K HN 0.271 nan 8.250 nan 0.000 0.466 210 H N -1.631 117.367 119.070 -0.120 0.000 3.255 210 H HA 0.279 4.836 4.556 0.002 0.000 0.256 210 H C 0.169 175.418 175.328 -0.133 0.000 1.049 210 H CA 0.090 56.066 56.048 -0.119 0.000 1.202 210 H CB 1.404 31.110 29.762 -0.094 0.000 1.497 210 H HN -0.030 nan 8.280 nan 0.000 0.503 211 S N 1.124 116.800 115.700 -0.040 0.000 2.661 211 S HA 0.065 4.536 4.470 0.002 0.000 0.245 211 S C 1.534 176.079 174.600 -0.091 0.000 1.117 211 S CA -0.211 57.964 58.200 -0.042 0.000 1.091 211 S CB 1.179 64.369 63.200 -0.017 0.000 0.887 211 S HN 0.334 nan 8.310 nan 0.000 0.491 212 Q N 0.244 119.900 119.800 -0.240 0.000 2.230 212 Q HA -0.002 4.339 4.340 0.002 0.000 0.202 212 Q C 0.238 176.155 176.000 -0.139 0.000 0.963 212 Q CA 1.353 56.983 55.803 -0.288 0.000 0.866 212 Q CB -0.001 28.425 28.738 -0.521 0.000 0.931 212 Q HN 0.542 nan 8.270 nan 0.000 0.452 213 F N 0.292 120.249 119.950 0.011 0.000 2.727 213 F HA 0.215 4.743 4.527 0.002 0.000 0.302 213 F C 0.570 176.374 175.800 0.007 0.000 1.097 213 F CA -0.695 57.309 58.000 0.006 0.000 1.330 213 F CB 0.228 39.234 39.000 0.009 0.000 1.084 213 F HN -0.072 nan 8.300 nan 0.000 0.578 214 I N 0.967 121.637 120.570 0.167 0.000 2.662 214 I HA -0.002 4.169 4.170 0.002 0.000 0.285 214 I C 1.590 177.757 176.117 0.083 0.000 1.161 214 I CA 0.278 61.660 61.300 0.137 0.000 1.415 214 I CB -0.029 38.048 38.000 0.127 0.000 1.385 214 I HN 0.173 nan 8.210 nan 0.000 0.552 215 G N 6.792 115.585 108.800 -0.012 0.000 3.379 215 G HA2 0.102 4.063 3.960 0.002 0.000 0.253 215 G HA3 0.102 4.063 3.960 0.002 0.000 0.253 215 G C -0.112 174.509 174.900 -0.465 0.000 1.262 215 G CA 0.047 45.019 45.100 -0.213 0.000 0.959 215 G HN 0.483 nan 8.290 nan 0.000 0.524 216 Y N -0.917 119.408 120.300 0.042 0.000 2.545 216 Y HA 0.443 4.994 4.550 0.002 0.000 0.348 216 Y C -2.194 173.738 175.900 0.054 0.000 1.002 216 Y CA -2.738 55.388 58.100 0.045 0.000 1.039 216 Y CB 1.753 40.239 38.460 0.044 0.000 1.271 216 Y HN -0.093 nan 8.280 nan 0.000 0.467 217 P HA 0.171 nan 4.420 nan 0.000 0.265 217 P C -0.891 176.496 177.300 0.144 0.000 1.193 217 P CA 0.442 63.630 63.100 0.147 0.000 0.765 217 P CB 0.428 32.214 31.700 0.144 0.000 0.823 218 I N 2.374 122.994 120.570 0.083 0.000 2.410 218 I HA 0.293 4.464 4.170 0.002 0.000 0.286 218 I C -0.096 176.033 176.117 0.020 0.000 1.009 218 I CA -0.261 61.078 61.300 0.065 0.000 1.111 218 I CB 1.798 39.828 38.000 0.050 0.000 1.262 218 I HN 0.160 nan 8.210 nan 0.000 0.443 219 T N 6.636 121.207 114.554 0.027 0.000 2.824 219 T HA 0.452 4.803 4.350 0.002 0.000 0.282 219 T C -0.582 174.098 174.700 -0.033 0.000 0.993 219 T CA -0.455 61.609 62.100 -0.059 0.000 0.967 219 T CB 1.916 70.727 68.868 -0.094 0.000 0.960 219 T HN 0.249 nan 8.240 nan 0.000 0.441 220 L N 3.591 124.718 121.223 -0.159 0.000 2.326 220 L HA 0.651 4.992 4.340 0.002 0.000 0.278 220 L C -1.490 175.201 176.870 -0.299 0.000 1.092 220 L CA -0.269 54.518 54.840 -0.088 0.000 0.810 220 L CB 0.035 42.052 42.059 -0.069 0.000 1.153 220 L HN 0.599 nan 8.230 nan 0.000 0.439 221 F N 5.006 124.946 119.950 -0.016 0.000 2.513 221 F HA 0.362 4.890 4.527 0.002 0.000 0.358 221 F C -0.162 175.634 175.800 -0.006 0.000 1.118 221 F CA -0.940 57.051 58.000 -0.015 0.000 1.037 221 F CB 1.447 40.435 39.000 -0.019 0.000 1.276 221 F HN 0.074 nan 8.300 nan 0.000 0.446 222 V N 2.929 122.903 119.914 0.100 0.000 2.446 222 V HA 0.013 4.134 4.120 0.002 0.000 0.276 222 V C 0.318 176.462 176.094 0.083 0.000 1.030 222 V CA -0.166 62.178 62.300 0.073 0.000 1.033 222 V CB 0.730 32.571 31.823 0.030 0.000 0.993 222 V HN 0.689 nan 8.190 nan 0.000 0.477 223 E N 6.473 126.718 120.200 0.075 0.000 2.174 223 E HA 0.438 4.788 4.350 0.002 0.000 0.282 223 E C -0.702 175.921 176.600 0.039 0.000 0.992 223 E CA -0.816 55.620 56.400 0.060 0.000 0.803 223 E CB 0.678 30.406 29.700 0.046 0.000 1.090 223 E HN 0.662 nan 8.360 nan 0.000 0.396 224 K N 3.782 124.203 120.400 0.034 0.000 2.565 224 K HA 0.280 4.601 4.320 0.002 0.000 0.249 224 K C -0.881 175.732 176.600 0.022 0.000 0.958 224 K CA -0.744 55.558 56.287 0.025 0.000 0.806 224 K CB 1.663 34.177 32.500 0.022 0.000 1.194 224 K HN 0.532 nan 8.250 nan 0.000 0.434 225 E N 4.075 124.286 120.200 0.019 0.000 2.360 225 E HA 0.218 4.569 4.350 0.002 0.000 0.269 225 E C -0.677 175.932 176.600 0.015 0.000 1.022 225 E CA -0.480 55.929 56.400 0.016 0.000 0.887 225 E CB 0.657 30.366 29.700 0.015 0.000 0.990 225 E HN 0.486 nan 8.360 nan 0.000 0.426 226 L N 3.009 124.241 121.223 0.014 0.000 2.375 226 L HA 0.353 4.694 4.340 0.002 0.000 0.268 226 L C 0.879 177.756 176.870 0.011 0.000 1.058 226 L CA -0.794 54.053 54.840 0.012 0.000 0.803 226 L CB 1.057 43.123 42.059 0.012 0.000 1.212 226 L HN 0.709 nan 8.230 nan 0.000 0.451 227 E N 0.000 120.206 120.200 0.010 0.000 2.725 227 E HA 0.000 4.351 4.350 0.002 0.000 0.291 227 E CA 0.000 56.406 56.400 0.009 0.000 0.976 227 E CB 0.000 29.705 29.700 0.009 0.000 0.812 227 E HN 0.000 nan 8.360 nan 0.000 0.440