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 1u2q_1_A DATA FIRST_RESID 4 DATA SEQUENCE PLHVTFVCTG NICRSPMAEK MFAQQLRHRG LGDAVRVTSA GTGNWHVGSC DATA SEQUENCE ADERAAGVLR AHGYPTDHRA AQVGTEHLAA DLLVALDRNH ARLLRQLGVE DATA SEQUENCE AARVRMLRSF DPRSGTHALD VEDPYYGDHS DFEEVFAVIE SALPGLHDWV DATA SEQUENCE DERLA 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.338 177.300 0.063 0.000 1.155 4 P CA 0.000 63.117 63.100 0.028 0.000 0.800 4 P CB 0.000 31.705 31.700 0.009 0.000 0.726 5 L N 2.865 124.138 121.223 0.083 0.000 2.514 5 L HA 0.229 4.587 4.340 0.031 0.000 0.280 5 L C 0.112 177.109 176.870 0.212 0.000 1.223 5 L CA 1.092 56.018 54.840 0.143 0.000 0.864 5 L CB -0.044 42.104 42.059 0.148 0.000 1.118 5 L HN 0.551 nan 8.230 nan 0.000 0.494 6 H N 3.532 122.661 119.070 0.098 0.000 2.800 6 H HA 0.586 5.159 4.556 0.029 0.000 0.322 6 H C -1.500 173.845 175.328 0.029 0.000 0.979 6 H CA -0.752 55.331 56.048 0.058 0.000 1.277 6 H CB 1.046 30.823 29.762 0.025 0.000 1.484 6 H HN 0.304 nan 8.280 nan 0.000 0.512 7 V N 5.073 124.958 119.914 -0.048 0.000 2.448 7 V HA 0.454 4.593 4.120 0.031 0.000 0.295 7 V C 0.183 176.029 176.094 -0.413 0.000 1.025 7 V CA -0.604 61.493 62.300 -0.337 0.000 0.859 7 V CB 1.739 33.399 31.823 -0.271 0.000 0.988 7 V HN 0.875 nan 8.190 nan 0.000 0.431 8 T N 4.772 118.985 114.554 -0.568 0.000 2.893 8 T HA 0.736 5.105 4.350 0.031 0.000 0.291 8 T C -1.191 173.199 174.700 -0.517 0.000 1.028 8 T CA -0.267 61.614 62.100 -0.365 0.000 0.995 8 T CB 0.823 69.590 68.868 -0.169 0.000 1.051 8 T HN 0.266 nan 8.240 nan 0.000 0.470 9 F N 2.833 122.707 119.950 -0.127 0.000 2.443 9 F HA 0.681 5.225 4.527 0.029 0.000 0.335 9 F C -0.056 175.641 175.800 -0.171 0.000 1.104 9 F CA -0.706 57.195 58.000 -0.165 0.000 1.013 9 F CB 1.924 40.827 39.000 -0.163 0.000 1.136 9 F HN 0.198 nan 8.300 nan 0.000 0.470 10 V N 2.982 122.879 119.914 -0.029 0.000 2.531 10 V HA 0.534 4.672 4.120 0.031 0.000 0.301 10 V C -0.200 175.662 176.094 -0.388 0.000 1.034 10 V CA -0.849 61.343 62.300 -0.178 0.000 0.865 10 V CB 1.316 33.033 31.823 -0.177 0.000 0.995 10 V HN 1.102 nan 8.190 nan 0.000 0.424 11 C N 2.263 121.224 119.300 -0.564 0.000 3.680 11 C HA 0.645 5.124 4.460 0.031 0.000 0.341 11 C C 1.616 176.129 174.990 -0.795 0.000 3.788 11 C CA 0.389 58.755 59.018 -1.086 0.000 1.552 11 C CB 1.236 28.744 27.740 -0.386 0.000 4.276 11 C HN 0.698 nan 8.230 nan 0.000 0.531 12 T N 0.460 114.822 114.554 -0.319 0.000 2.866 12 T HA 0.215 4.584 4.350 0.031 0.000 0.250 12 T C 1.682 176.248 174.700 -0.224 0.000 1.033 12 T CA 1.570 63.609 62.100 -0.103 0.000 1.145 12 T CB -0.698 68.272 68.868 0.169 0.000 0.866 12 T HN 1.010 nan 8.240 nan 0.000 0.434 13 G N 0.286 108.999 108.800 -0.146 0.000 2.796 13 G HA2 0.074 4.053 3.960 0.031 0.000 0.210 13 G HA3 0.074 4.053 3.960 0.031 0.000 0.210 13 G C 0.492 175.317 174.900 -0.125 0.000 1.146 13 G CA 0.051 45.069 45.100 -0.137 0.000 0.779 13 G HN 0.610 nan 8.290 nan 0.000 0.535 14 N N -0.170 118.452 118.700 -0.129 0.000 2.754 14 N HA -0.177 4.581 4.740 0.031 0.000 0.248 14 N C 0.965 176.468 175.510 -0.012 0.000 1.093 14 N CA 0.764 53.773 53.050 -0.068 0.000 0.699 14 N CB -0.816 37.653 38.487 -0.030 0.000 1.016 14 N HN 0.595 nan 8.380 nan 0.000 0.552 15 I N -5.277 115.243 120.570 -0.084 0.000 4.439 15 I HA 0.296 4.485 4.170 0.031 0.000 0.331 15 I C 1.010 177.113 176.117 -0.024 0.000 1.345 15 I CA -0.516 60.740 61.300 -0.073 0.000 1.193 15 I CB 0.289 38.189 38.000 -0.166 0.000 1.221 15 I HN 0.106 nan 8.210 nan 0.000 0.429 16 C N 0.647 119.940 119.300 -0.011 0.000 3.196 16 C HA 0.330 4.808 4.460 0.031 0.000 0.177 16 C C 2.512 177.485 174.990 -0.028 0.000 2.554 16 C CA 0.057 59.126 59.018 0.085 0.000 1.132 16 C CB -0.141 27.693 27.740 0.156 0.000 1.234 16 C HN 0.285 nan 8.230 nan 0.000 0.728 17 R N 2.413 122.867 120.500 -0.077 0.000 2.075 17 R HA -0.130 4.228 4.340 0.031 0.000 0.230 17 R C 2.423 178.619 176.300 -0.173 0.000 1.140 17 R CA 2.209 58.236 56.100 -0.123 0.000 0.928 17 R CB -0.677 29.570 30.300 -0.089 0.000 0.834 17 R HN 0.731 nan 8.270 nan 0.000 0.429 18 S N 0.971 116.579 115.700 -0.153 0.000 2.374 18 S HA -0.072 4.416 4.470 0.031 0.000 0.227 18 S C -0.758 173.726 174.600 -0.193 0.000 1.037 18 S CA 1.263 59.377 58.200 -0.143 0.000 1.024 18 S CB -1.355 61.794 63.200 -0.085 0.000 0.861 18 S HN 0.198 nan 8.310 nan 0.000 0.456 19 P HA -0.070 nan 4.420 nan 0.000 0.218 19 P C 1.614 178.748 177.300 -0.277 0.000 1.149 19 P CA 1.183 64.059 63.100 -0.375 0.000 0.817 19 P CB -0.195 31.049 31.700 -0.760 0.000 0.785 20 M N -0.343 119.113 119.600 -0.240 0.000 2.099 20 M HA -0.077 4.421 4.480 0.031 0.000 0.262 20 M C 2.479 178.566 176.300 -0.354 0.000 1.067 20 M CA 1.971 57.144 55.300 -0.211 0.000 1.124 20 M CB -0.962 31.558 32.600 -0.133 0.000 1.353 20 M HN -0.096 nan 8.290 nan 0.000 0.410 21 A N 0.394 122.890 122.820 -0.540 0.000 1.865 21 A HA -0.259 4.079 4.320 0.031 0.000 0.217 21 A C 1.998 179.018 177.584 -0.940 0.000 1.191 21 A CA 2.194 53.639 52.037 -0.986 0.000 0.623 21 A CB -1.019 17.008 19.000 -1.623 0.000 0.826 21 A HN 0.604 nan 8.150 nan 0.000 0.444 22 E N -0.183 119.656 120.200 -0.602 0.000 2.048 22 E HA -0.299 4.069 4.350 0.031 0.000 0.202 22 E C 1.827 178.474 176.600 0.078 0.000 1.021 22 E CA 1.821 58.233 56.400 0.021 0.000 0.825 22 E CB -0.140 29.654 29.700 0.157 0.000 0.756 22 E HN 0.437 nan 8.360 nan 0.000 0.454 23 K N 0.123 120.521 120.400 -0.002 0.000 2.057 23 K HA -0.114 4.225 4.320 0.031 0.000 0.206 23 K C 2.258 178.901 176.600 0.072 0.000 1.050 23 K CA 1.469 57.795 56.287 0.063 0.000 0.935 23 K CB -0.519 32.019 32.500 0.064 0.000 0.715 23 K HN 0.339 nan 8.250 nan 0.000 0.439 24 M N -0.206 119.321 119.600 -0.121 0.000 2.086 24 M HA -0.144 4.354 4.480 0.031 0.000 0.261 24 M C 2.154 178.515 176.300 0.102 0.000 1.067 24 M CA 1.498 56.651 55.300 -0.245 0.000 1.116 24 M CB -0.375 31.896 32.600 -0.548 0.000 1.348 24 M HN -0.028 nan 8.290 nan 0.000 0.407 25 F N 0.978 120.876 119.950 -0.086 0.000 2.102 25 F HA -0.124 4.420 4.527 0.028 0.000 0.298 25 F C 2.416 178.276 175.800 0.100 0.000 1.105 25 F CA 1.322 59.337 58.000 0.025 0.000 1.239 25 F CB -0.785 38.267 39.000 0.087 0.000 0.991 25 F HN 0.072 nan 8.300 nan 0.000 0.474 26 A N -0.148 122.756 122.820 0.140 0.000 1.873 26 A HA -0.331 4.008 4.320 0.031 0.000 0.218 26 A C 2.141 179.716 177.584 -0.014 0.000 1.193 26 A CA 2.115 54.169 52.037 0.028 0.000 0.629 26 A CB -1.213 17.845 19.000 0.097 0.000 0.826 26 A HN 0.520 nan 8.150 nan 0.000 0.447 27 Q N -0.329 119.516 119.800 0.075 0.000 2.045 27 Q HA -0.272 4.086 4.340 0.031 0.000 0.206 27 Q C 2.209 178.137 176.000 -0.120 0.000 0.991 27 Q CA 2.578 58.381 55.803 0.000 0.000 0.851 27 Q CB -0.399 28.500 28.738 0.267 0.000 0.911 27 Q HN 0.784 nan 8.270 nan 0.000 0.418 28 Q N -0.239 119.633 119.800 0.120 0.000 2.061 28 Q HA -0.179 4.180 4.340 0.031 0.000 0.204 28 Q C 2.269 178.307 176.000 0.064 0.000 0.984 28 Q CA 1.719 57.639 55.803 0.194 0.000 0.846 28 Q CB -0.345 28.596 28.738 0.338 0.000 0.902 28 Q HN 0.422 nan 8.270 nan 0.000 0.421 29 L N 0.313 121.507 121.223 -0.050 0.000 2.043 29 L HA -0.255 4.103 4.340 0.031 0.000 0.212 29 L C 2.600 179.430 176.870 -0.066 0.000 1.075 29 L CA 1.421 56.199 54.840 -0.103 0.000 0.752 29 L CB -0.486 41.417 42.059 -0.260 0.000 0.891 29 L HN 0.230 nan 8.230 nan 0.000 0.432 30 R N -1.182 119.251 120.500 -0.112 0.000 2.073 30 R HA -0.147 4.211 4.340 0.031 0.000 0.234 30 R C 2.396 178.651 176.300 -0.075 0.000 1.134 30 R CA 1.189 57.216 56.100 -0.122 0.000 0.952 30 R CB -0.337 29.845 30.300 -0.197 0.000 0.850 30 R HN 0.429 nan 8.270 nan 0.000 0.433 31 H N 0.253 119.324 119.070 0.001 0.000 2.387 31 H HA -0.044 4.530 4.556 0.031 0.000 0.299 31 H C 1.643 176.961 175.328 -0.016 0.000 1.090 31 H CA 1.193 57.237 56.048 -0.007 0.000 1.332 31 H CB -0.008 29.752 29.762 -0.004 0.000 1.386 31 H HN 0.154 nan 8.280 nan 0.000 0.516 32 R N 0.127 120.684 120.500 0.095 0.000 2.319 32 R HA 0.080 4.439 4.340 0.031 0.000 0.204 32 R C 1.136 177.450 176.300 0.024 0.000 0.954 32 R CA 0.466 56.589 56.100 0.038 0.000 1.066 32 R CB 0.273 30.578 30.300 0.010 0.000 0.991 32 R HN 0.367 nan 8.270 nan 0.000 0.486 33 G N 1.190 110.004 108.800 0.022 0.000 2.166 33 G HA2 -0.277 3.702 3.960 0.031 0.000 0.260 33 G HA3 -0.277 3.702 3.960 0.031 0.000 0.260 33 G C 0.490 175.391 174.900 0.002 0.000 0.986 33 G CA 0.104 45.210 45.100 0.010 0.000 0.683 33 G HN 0.357 nan 8.290 nan 0.000 0.527 34 L N 0.639 121.859 121.223 -0.004 0.000 2.685 34 L HA 0.308 4.666 4.340 0.031 0.000 0.233 34 L C 2.577 179.434 176.870 -0.022 0.000 1.173 34 L CA 0.349 55.185 54.840 -0.008 0.000 0.961 34 L CB -0.158 41.900 42.059 -0.001 0.000 1.217 34 L HN 0.253 nan 8.230 nan 0.000 0.478 35 G N 0.433 109.218 108.800 -0.025 0.000 2.476 35 G HA2 -0.265 3.714 3.960 0.031 0.000 0.218 35 G HA3 -0.265 3.714 3.960 0.031 0.000 0.218 35 G C 1.037 175.928 174.900 -0.014 0.000 1.164 35 G CA 0.945 46.028 45.100 -0.028 0.000 0.768 35 G HN 0.340 nan 8.290 nan 0.000 0.560 36 D N 0.525 120.920 120.400 -0.008 0.000 2.347 36 D HA 0.193 4.851 4.640 0.031 0.000 0.213 36 D C 2.473 178.775 176.300 0.002 0.000 0.985 36 D CA 0.751 54.749 54.000 -0.003 0.000 0.879 36 D CB 0.064 40.862 40.800 -0.003 0.000 0.919 36 D HN 0.357 nan 8.370 nan 0.000 0.526 37 A N 0.231 123.054 122.820 0.004 0.000 2.021 37 A HA 0.140 4.478 4.320 0.031 0.000 0.216 37 A C 1.050 178.652 177.584 0.030 0.000 1.163 37 A CA 0.427 52.472 52.037 0.013 0.000 0.676 37 A CB 0.438 19.445 19.000 0.010 0.000 0.818 37 A HN 0.065 nan 8.150 nan 0.000 0.453 38 V N 0.044 119.976 119.914 0.029 0.000 2.604 38 V HA 0.440 4.578 4.120 0.031 0.000 0.305 38 V C -0.123 176.012 176.094 0.068 0.000 1.043 38 V CA -0.914 61.425 62.300 0.065 0.000 0.888 38 V CB 1.738 33.600 31.823 0.066 0.000 0.995 38 V HN 0.467 nan 8.190 nan 0.000 0.429 39 R N 2.897 123.466 120.500 0.115 0.000 2.338 39 R HA 0.758 5.116 4.340 0.031 0.000 0.317 39 R C -1.789 174.650 176.300 0.232 0.000 0.968 39 R CA -0.315 55.852 56.100 0.112 0.000 0.849 39 R CB 1.715 32.025 30.300 0.018 0.000 1.128 39 R HN 0.562 nan 8.270 nan 0.000 0.448 40 V N 4.162 124.199 119.914 0.206 0.000 2.487 40 V HA 0.445 4.583 4.120 0.031 0.000 0.298 40 V C 0.147 176.403 176.094 0.270 0.000 1.028 40 V CA -0.604 61.861 62.300 0.275 0.000 0.860 40 V CB 1.540 33.563 31.823 0.334 0.000 0.991 40 V HN 1.040 nan 8.190 nan 0.000 0.427 41 T N 0.736 115.473 114.554 0.305 0.000 2.716 41 T HA 0.903 5.271 4.350 0.031 0.000 0.286 41 T C -0.392 174.482 174.700 0.289 0.000 1.052 41 T CA -0.376 61.905 62.100 0.302 0.000 1.024 41 T CB 2.180 71.268 68.868 0.366 0.000 1.349 41 T HN 1.097 nan 8.240 nan 0.000 0.525 42 S N -0.703 115.150 115.700 0.256 0.000 2.535 42 S HA 0.836 5.324 4.470 0.031 0.000 0.272 42 S C -0.932 173.675 174.600 0.010 0.000 1.149 42 S CA -0.510 57.787 58.200 0.162 0.000 0.888 42 S CB 1.212 64.525 63.200 0.189 0.000 1.110 42 S HN 1.827 nan 8.310 nan 0.000 0.463 43 A N 1.108 123.817 122.820 -0.185 0.000 2.594 43 A HA 1.010 5.348 4.320 0.031 0.000 0.291 43 A C -0.077 177.331 177.584 -0.293 0.000 1.105 43 A CA -0.507 51.297 52.037 -0.389 0.000 0.694 43 A CB 1.219 19.566 19.000 -1.088 0.000 1.291 43 A HN 1.796 nan 8.150 nan 0.000 0.410 44 G N -1.144 107.486 108.800 -0.283 0.000 2.453 44 G HA2 0.498 4.476 3.960 0.031 0.000 0.323 44 G HA3 0.498 4.476 3.960 0.031 0.000 0.323 44 G C 0.714 175.453 174.900 -0.268 0.000 1.198 44 G CA 0.390 45.323 45.100 -0.279 0.000 0.959 44 G HN 1.334 nan 8.290 nan 0.000 0.482 45 T N -1.008 113.403 114.554 -0.237 0.000 2.951 45 T HA 0.156 4.525 4.350 0.031 0.000 0.268 45 T C 1.342 175.905 174.700 -0.228 0.000 1.073 45 T CA 0.873 62.878 62.100 -0.158 0.000 1.134 45 T CB -0.123 68.718 68.868 -0.044 0.000 0.884 45 T HN 0.722 nan 8.240 nan 0.000 0.479 46 G N 1.657 110.182 108.800 -0.458 0.000 2.547 46 G HA2 0.430 4.409 3.960 0.031 0.000 0.291 46 G HA3 0.430 4.409 3.960 0.031 0.000 0.291 46 G C 0.347 174.768 174.900 -0.798 0.000 1.211 46 G CA -0.432 44.092 45.100 -0.960 0.000 0.950 46 G HN 0.423 nan 8.290 nan 0.000 0.504 47 N N -1.638 116.623 118.700 -0.732 0.000 2.160 47 N HA 0.001 4.759 4.740 0.031 0.000 0.226 47 N C 0.895 176.288 175.510 -0.194 0.000 1.256 47 N CA -0.299 52.561 53.050 -0.317 0.000 0.890 47 N CB -0.037 38.399 38.487 -0.085 0.000 1.116 47 N HN 0.748 nan 8.380 nan 0.000 0.517 48 W N -0.383 120.831 121.300 -0.143 0.000 3.345 48 W HA 0.435 5.110 4.660 0.025 0.000 0.282 48 W C 0.338 176.619 176.519 -0.398 0.000 1.302 48 W CA -0.200 56.989 57.345 -0.261 0.000 1.724 48 W CB -0.385 28.880 29.460 -0.326 0.000 1.104 48 W HN 0.021 nan 8.180 nan 0.000 0.694 49 H N -0.394 118.606 119.070 -0.116 0.000 3.360 49 H HA 0.181 4.748 4.556 0.019 0.000 0.262 49 H C 0.475 175.775 175.328 -0.047 0.000 1.149 49 H CA -0.432 55.594 56.048 -0.037 0.000 1.181 49 H CB 0.019 29.736 29.762 -0.075 0.000 1.564 49 H HN -0.168 nan 8.280 nan 0.000 0.565 50 V N 1.744 121.658 119.914 0.000 0.000 2.742 50 V HA -0.041 4.098 4.120 0.031 0.000 0.302 50 V C 1.622 177.724 176.094 0.013 0.000 1.133 50 V CA 1.940 64.232 62.300 -0.014 0.000 1.284 50 V CB -0.118 31.685 31.823 -0.033 0.000 0.850 50 V HN 0.869 nan 8.190 nan 0.000 0.494 51 G N 3.752 112.548 108.800 -0.007 0.000 2.234 51 G HA2 -0.269 3.709 3.960 0.031 0.000 0.260 51 G HA3 -0.269 3.709 3.960 0.031 0.000 0.260 51 G C 0.418 175.322 174.900 0.007 0.000 0.987 51 G CA 0.251 45.345 45.100 -0.010 0.000 0.625 51 G HN 0.814 nan 8.290 nan 0.000 0.532 52 S N 0.611 116.338 115.700 0.045 0.000 2.592 52 S HA 0.473 4.962 4.470 0.031 0.000 0.271 52 S C 1.342 175.985 174.600 0.072 0.000 1.326 52 S CA -0.106 58.138 58.200 0.073 0.000 1.024 52 S CB 0.893 64.172 63.200 0.131 0.000 0.921 52 S HN 1.386 nan 8.310 nan 0.000 0.527 53 C N 1.482 120.828 119.300 0.078 0.000 2.705 53 C HA 0.756 5.234 4.460 0.031 0.000 0.382 53 C C 1.030 176.114 174.990 0.156 0.000 1.322 53 C CA -1.196 57.887 59.018 0.108 0.000 2.290 53 C CB -1.215 26.569 27.740 0.073 0.000 2.650 53 C HN 0.891 nan 8.230 nan 0.000 0.695 54 A N 1.387 124.329 122.820 0.203 0.000 2.425 54 A HA 0.299 4.637 4.320 0.031 0.000 0.242 54 A C 0.600 178.205 177.584 0.035 0.000 1.077 54 A CA 0.100 52.194 52.037 0.096 0.000 0.781 54 A CB -0.010 18.976 19.000 -0.024 0.000 1.020 54 A HN 1.028 nan 8.150 nan 0.000 0.494 55 D N 0.732 121.143 120.400 0.019 0.000 2.488 55 D HA -0.019 4.639 4.640 0.031 0.000 0.238 55 D C 0.801 177.062 176.300 -0.065 0.000 1.138 55 D CA 0.194 54.197 54.000 0.006 0.000 0.873 55 D CB 0.661 41.518 40.800 0.095 0.000 1.183 55 D HN 0.491 nan 8.370 nan 0.000 0.458 56 E N 3.569 123.710 120.200 -0.100 0.000 2.070 56 E HA -0.224 4.144 4.350 0.031 0.000 0.197 56 E C 2.075 178.537 176.600 -0.229 0.000 1.004 56 E CA 1.596 57.919 56.400 -0.128 0.000 0.805 56 E CB -0.128 29.506 29.700 -0.111 0.000 0.744 56 E HN 0.488 nan 8.360 nan 0.000 0.451 57 R N 0.522 120.760 120.500 -0.437 0.000 2.120 57 R HA -0.018 4.341 4.340 0.031 0.000 0.234 57 R C 2.230 178.134 176.300 -0.660 0.000 1.123 57 R CA 1.350 57.021 56.100 -0.716 0.000 0.975 57 R CB -0.567 28.911 30.300 -1.371 0.000 0.866 57 R HN 0.240 nan 8.270 nan 0.000 0.446 58 A N 1.064 123.602 122.820 -0.469 0.000 1.855 58 A HA -0.058 4.280 4.320 0.031 0.000 0.215 58 A C 2.388 179.987 177.584 0.024 0.000 1.191 58 A CA 1.578 53.649 52.037 0.056 0.000 0.613 58 A CB -0.993 18.126 19.000 0.197 0.000 0.829 58 A HN 0.360 nan 8.150 nan 0.000 0.442 59 A N -0.415 122.389 122.820 -0.026 0.000 1.908 59 A HA 0.058 4.396 4.320 0.031 0.000 0.218 59 A C 2.446 180.032 177.584 0.003 0.000 1.181 59 A CA 2.107 54.146 52.037 0.004 0.000 0.627 59 A CB -1.522 17.474 19.000 -0.005 0.000 0.818 59 A HN 0.817 nan 8.150 nan 0.000 0.445 60 G N -0.743 108.028 108.800 -0.049 0.000 2.442 60 G HA2 -0.148 3.830 3.960 0.031 0.000 0.219 60 G HA3 -0.148 3.830 3.960 0.031 0.000 0.219 60 G C 1.499 176.394 174.900 -0.009 0.000 1.141 60 G CA 1.342 46.414 45.100 -0.047 0.000 0.763 60 G HN 0.351 nan 8.290 nan 0.000 0.554 61 V N 0.594 120.526 119.914 0.030 0.000 2.379 61 V HA -0.033 4.105 4.120 0.031 0.000 0.245 61 V C 2.894 179.066 176.094 0.130 0.000 1.044 61 V CA 1.188 63.539 62.300 0.085 0.000 1.036 61 V CB -0.307 31.616 31.823 0.167 0.000 0.664 61 V HN 0.334 nan 8.190 nan 0.000 0.453 62 L N -0.299 121.019 121.223 0.159 0.000 1.989 62 L HA -0.226 4.132 4.340 0.031 0.000 0.211 62 L C 2.730 179.752 176.870 0.253 0.000 1.071 62 L CA 2.084 57.073 54.840 0.249 0.000 0.749 62 L CB -0.618 41.559 42.059 0.197 0.000 0.890 62 L HN 0.246 nan 8.230 nan 0.000 0.431 63 R N 0.154 120.732 120.500 0.131 0.000 2.094 63 R HA -0.226 4.132 4.340 0.031 0.000 0.239 63 R C 2.311 178.632 176.300 0.034 0.000 1.137 63 R CA 1.699 57.845 56.100 0.077 0.000 0.943 63 R CB -0.374 29.943 30.300 0.029 0.000 0.850 63 R HN 0.370 nan 8.270 nan 0.000 0.433 64 A N 0.064 122.871 122.820 -0.021 0.000 2.032 64 A HA -0.179 4.159 4.320 0.031 0.000 0.221 64 A C 1.417 178.863 177.584 -0.231 0.000 1.165 64 A CA 1.479 53.429 52.037 -0.145 0.000 0.645 64 A CB -0.556 18.314 19.000 -0.218 0.000 0.807 64 A HN 0.494 nan 8.150 nan 0.000 0.453 65 H N -1.577 117.476 119.070 -0.029 0.000 2.549 65 H HA 0.274 4.847 4.556 0.029 0.000 0.279 65 H C 1.464 176.814 175.328 0.036 0.000 1.018 65 H CA 0.501 56.561 56.048 0.019 0.000 1.175 65 H CB 0.053 29.806 29.762 -0.015 0.000 1.485 65 H HN 0.627 nan 8.280 nan 0.000 0.543 66 G N 0.915 109.764 108.800 0.080 0.000 2.160 66 G HA2 -0.288 3.691 3.960 0.031 0.000 0.244 66 G HA3 -0.288 3.691 3.960 0.031 0.000 0.244 66 G C -0.513 174.316 174.900 -0.118 0.000 1.022 66 G CA -0.021 45.056 45.100 -0.038 0.000 0.741 66 G HN 0.349 nan 8.290 nan 0.000 0.508 67 Y N -0.398 119.981 120.300 0.132 0.000 2.496 67 Y HA 0.566 5.133 4.550 0.028 0.000 0.331 67 Y C -1.745 174.207 175.900 0.086 0.000 1.140 67 Y CA -2.447 55.729 58.100 0.127 0.000 1.166 67 Y CB 1.342 39.907 38.460 0.176 0.000 1.249 67 Y HN -0.018 nan 8.280 nan 0.000 0.479 68 P HA 0.072 nan 4.420 nan 0.000 0.272 68 P C 0.318 177.704 177.300 0.143 0.000 1.223 68 P CA 0.129 63.315 63.100 0.144 0.000 0.784 68 P CB 0.749 32.520 31.700 0.119 0.000 0.923 69 T N -3.479 111.139 114.554 0.107 0.000 3.004 69 T HA 0.115 4.483 4.350 0.031 0.000 0.266 69 T C 0.235 175.000 174.700 0.108 0.000 0.986 69 T CA -0.246 61.912 62.100 0.096 0.000 0.902 69 T CB -0.321 68.591 68.868 0.074 0.000 1.118 69 T HN 0.151 nan 8.240 nan 0.000 0.522 70 D N 2.937 123.399 120.400 0.104 0.000 2.487 70 D HA 0.093 4.752 4.640 0.031 0.000 0.243 70 D C -0.273 176.134 176.300 0.178 0.000 1.154 70 D CA 1.026 55.090 54.000 0.106 0.000 0.876 70 D CB 0.323 41.168 40.800 0.076 0.000 1.161 70 D HN 0.500 nan 8.370 nan 0.000 0.478 71 H N 1.518 120.607 119.070 0.032 0.000 3.094 71 H HA 0.285 4.858 4.556 0.029 0.000 0.335 71 H C -1.494 173.849 175.328 0.026 0.000 1.254 71 H CA -0.680 55.387 56.048 0.031 0.000 1.240 71 H CB 1.717 31.496 29.762 0.029 0.000 1.936 71 H HN 0.409 nan 8.280 nan 0.000 0.536 72 R N 3.235 123.336 120.500 -0.664 0.000 2.500 72 R HA 0.570 4.928 4.340 0.031 0.000 0.299 72 R C -1.137 174.823 176.300 -0.568 0.000 1.038 72 R CA -0.481 55.379 56.100 -0.401 0.000 0.903 72 R CB 1.180 31.364 30.300 -0.194 0.000 1.177 72 R HN 0.610 nan 8.270 nan 0.000 0.455 73 A N 3.042 125.689 122.820 -0.288 0.000 2.520 73 A HA 0.499 4.837 4.320 0.031 0.000 0.245 73 A C -0.285 177.250 177.584 -0.082 0.000 1.072 73 A CA 0.300 52.285 52.037 -0.087 0.000 0.761 73 A CB 0.405 19.444 19.000 0.066 0.000 1.004 73 A HN 0.799 nan 8.150 nan 0.000 0.499 74 A N 2.107 124.887 122.820 -0.067 0.000 2.401 74 A HA 0.648 4.987 4.320 0.031 0.000 0.310 74 A C -0.241 177.269 177.584 -0.124 0.000 1.075 74 A CA -0.606 51.401 52.037 -0.051 0.000 0.746 74 A CB 0.960 19.982 19.000 0.036 0.000 1.277 74 A HN 0.987 nan 8.150 nan 0.000 0.425 75 Q N 1.432 121.171 119.800 -0.101 0.000 2.230 75 Q HA 0.529 4.887 4.340 0.031 0.000 0.248 75 Q C -0.774 175.132 176.000 -0.156 0.000 0.915 75 Q CA -0.577 55.134 55.803 -0.153 0.000 0.900 75 Q CB 1.178 29.848 28.738 -0.114 0.000 1.229 75 Q HN 0.552 nan 8.270 nan 0.000 0.439 76 V N 3.332 123.122 119.914 -0.207 0.000 2.584 76 V HA 0.205 4.343 4.120 0.031 0.000 0.303 76 V C 0.775 176.919 176.094 0.083 0.000 1.035 76 V CA 1.374 63.590 62.300 -0.140 0.000 1.172 76 V CB 0.061 31.818 31.823 -0.110 0.000 0.896 76 V HN 0.892 nan 8.190 nan 0.000 0.486 77 G N 3.137 112.146 108.800 0.348 0.000 3.021 77 G HA2 0.381 4.360 3.960 0.031 0.000 0.290 77 G HA3 0.381 4.360 3.960 0.031 0.000 0.290 77 G C 0.688 175.664 174.900 0.126 0.000 1.291 77 G CA 0.384 45.596 45.100 0.187 0.000 0.834 77 G HN 0.447 nan 8.290 nan 0.000 0.564 78 T N -0.201 114.380 114.554 0.044 0.000 2.720 78 T HA -0.118 4.250 4.350 0.031 0.000 0.268 78 T C 2.147 176.832 174.700 -0.025 0.000 1.037 78 T CA 2.183 64.290 62.100 0.011 0.000 1.144 78 T CB -0.174 68.692 68.868 -0.003 0.000 0.864 78 T HN 0.515 nan 8.240 nan 0.000 0.444 79 E N 0.732 120.865 120.200 -0.112 0.000 2.049 79 E HA -0.184 4.185 4.350 0.031 0.000 0.198 79 E C 1.819 178.302 176.600 -0.195 0.000 1.007 79 E CA 1.843 58.104 56.400 -0.233 0.000 0.809 79 E CB -0.269 29.159 29.700 -0.453 0.000 0.749 79 E HN 0.750 nan 8.360 nan 0.000 0.450 80 H N -0.577 118.539 119.070 0.078 0.000 2.403 80 H HA 0.108 4.681 4.556 0.028 0.000 0.298 80 H C 1.963 177.284 175.328 -0.012 0.000 1.059 80 H CA 1.159 57.237 56.048 0.050 0.000 1.363 80 H CB -0.164 29.600 29.762 0.003 0.000 1.410 80 H HN 0.105 nan 8.280 nan 0.000 0.528 81 L N 0.279 121.561 121.223 0.098 0.000 2.450 81 L HA -0.061 4.297 4.340 0.031 0.000 0.224 81 L C 2.051 178.934 176.870 0.022 0.000 1.149 81 L CA 0.646 55.511 54.840 0.042 0.000 0.816 81 L CB -0.258 41.824 42.059 0.038 0.000 0.932 81 L HN 0.366 nan 8.230 nan 0.000 0.449 82 A N -0.268 122.573 122.820 0.035 0.000 2.308 82 A HA 0.455 4.793 4.320 0.031 0.000 0.217 82 A C 1.275 178.903 177.584 0.072 0.000 1.216 82 A CA 0.246 52.311 52.037 0.047 0.000 0.864 82 A CB -0.179 18.849 19.000 0.047 0.000 0.902 82 A HN 0.241 nan 8.150 nan 0.000 0.499 83 A N 0.028 122.851 122.820 0.005 0.000 2.448 83 A HA 0.291 4.630 4.320 0.031 0.000 0.239 83 A C 0.707 178.248 177.584 -0.071 0.000 1.080 83 A CA 0.223 52.164 52.037 -0.160 0.000 0.779 83 A CB 0.213 18.823 19.000 -0.649 0.000 1.026 83 A HN 0.351 nan 8.150 nan 0.000 0.499 84 D N -1.039 119.350 120.400 -0.019 0.000 2.234 84 D HA 0.048 4.706 4.640 0.031 0.000 0.205 84 D C -0.177 176.155 176.300 0.054 0.000 0.962 84 D CA 1.233 55.292 54.000 0.099 0.000 0.855 84 D CB 0.118 41.065 40.800 0.246 0.000 0.951 84 D HN 0.251 nan 8.370 nan 0.000 0.500 85 L N 1.103 122.229 121.223 -0.162 0.000 2.516 85 L HA 0.270 4.629 4.340 0.031 0.000 0.267 85 L C -1.764 174.855 176.870 -0.417 0.000 0.957 85 L CA -0.465 54.159 54.840 -0.361 0.000 0.860 85 L CB 1.997 43.533 42.059 -0.871 0.000 1.265 85 L HN -0.275 nan 8.230 nan 0.000 0.403 86 L N 6.294 127.332 121.223 -0.309 0.000 2.265 86 L HA 0.526 4.884 4.340 0.031 0.000 0.289 86 L C -0.603 176.098 176.870 -0.281 0.000 1.033 86 L CA -0.589 54.083 54.840 -0.279 0.000 0.814 86 L CB 1.634 43.596 42.059 -0.161 0.000 1.203 86 L HN 0.361 nan 8.230 nan 0.000 0.423 87 V N 3.373 123.066 119.914 -0.367 0.000 2.347 87 V HA 0.519 4.657 4.120 0.031 0.000 0.280 87 V C 0.627 176.666 176.094 -0.092 0.000 1.021 87 V CA -0.664 61.479 62.300 -0.261 0.000 0.847 87 V CB 1.453 32.987 31.823 -0.482 0.000 0.990 87 V HN 0.865 nan 8.190 nan 0.000 0.444 88 A N 5.048 127.856 122.820 -0.020 0.000 2.310 88 A HA 0.633 4.971 4.320 0.031 0.000 0.299 88 A C 0.904 178.554 177.584 0.110 0.000 1.147 88 A CA -0.476 51.594 52.037 0.055 0.000 0.818 88 A CB 0.692 19.734 19.000 0.070 0.000 1.096 88 A HN 0.710 nan 8.150 nan 0.000 0.495 89 L N 0.835 122.181 121.223 0.204 0.000 2.072 89 L HA 0.035 4.393 4.340 0.031 0.000 0.205 89 L C 0.759 177.701 176.870 0.121 0.000 1.079 89 L CA 1.953 56.894 54.840 0.169 0.000 0.752 89 L CB -1.215 40.940 42.059 0.160 0.000 0.906 89 L HN 0.989 nan 8.230 nan 0.000 0.436 90 D N -2.723 117.750 120.400 0.123 0.000 2.533 90 D HA 0.191 4.849 4.640 0.031 0.000 0.247 90 D C 0.942 177.148 176.300 -0.157 0.000 1.056 90 D CA -0.747 53.182 54.000 -0.119 0.000 1.054 90 D CB 0.586 41.237 40.800 -0.248 0.000 1.400 90 D HN -0.021 nan 8.370 nan 0.000 0.533 91 R N 0.206 120.615 120.500 -0.152 0.000 2.285 91 R HA 0.007 4.366 4.340 0.031 0.000 0.213 91 R C 0.749 176.979 176.300 -0.117 0.000 1.068 91 R CA 0.976 57.005 56.100 -0.119 0.000 1.004 91 R CB -0.624 29.613 30.300 -0.105 0.000 0.873 91 R HN 0.454 nan 8.270 nan 0.000 0.467 92 N N 0.129 118.710 118.700 -0.198 0.000 2.250 92 N HA -0.074 4.684 4.740 0.031 0.000 0.181 92 N C 1.223 176.688 175.510 -0.074 0.000 1.017 92 N CA 0.697 53.659 53.050 -0.147 0.000 0.866 92 N CB -0.010 38.371 38.487 -0.177 0.000 0.985 92 N HN 0.464 nan 8.380 nan 0.000 0.429 93 H N -0.021 119.037 119.070 -0.020 0.000 2.389 93 H HA 0.004 4.580 4.556 0.033 0.000 0.299 93 H C 2.135 177.441 175.328 -0.036 0.000 1.081 93 H CA 0.964 56.995 56.048 -0.029 0.000 1.345 93 H CB 0.103 29.845 29.762 -0.035 0.000 1.393 93 H HN 0.247 nan 8.280 nan 0.000 0.520 94 A N 1.266 124.122 122.820 0.060 0.000 1.902 94 A HA -0.185 4.153 4.320 0.031 0.000 0.217 94 A C 2.261 179.843 177.584 -0.002 0.000 1.181 94 A CA 1.461 53.504 52.037 0.009 0.000 0.623 94 A CB -0.472 18.512 19.000 -0.027 0.000 0.818 94 A HN 0.324 nan 8.150 nan 0.000 0.443 95 R N -0.298 120.198 120.500 -0.006 0.000 2.075 95 R HA -0.046 4.312 4.340 0.031 0.000 0.232 95 R C 1.945 178.249 176.300 0.006 0.000 1.126 95 R CA 1.450 57.546 56.100 -0.006 0.000 0.963 95 R CB -0.354 29.939 30.300 -0.011 0.000 0.858 95 R HN 0.540 nan 8.270 nan 0.000 0.435 96 L N 0.577 121.813 121.223 0.021 0.000 2.027 96 L HA -0.161 4.197 4.340 0.031 0.000 0.206 96 L C 2.465 179.344 176.870 0.014 0.000 1.074 96 L CA 1.035 55.890 54.840 0.025 0.000 0.745 96 L CB -0.450 41.636 42.059 0.045 0.000 0.898 96 L HN 0.249 nan 8.230 nan 0.000 0.433 97 L N -0.440 120.790 121.223 0.011 0.000 2.127 97 L HA -0.220 4.139 4.340 0.031 0.000 0.211 97 L C 2.789 179.656 176.870 -0.004 0.000 1.089 97 L CA 1.051 55.889 54.840 -0.003 0.000 0.757 97 L CB -0.467 41.583 42.059 -0.015 0.000 0.899 97 L HN 0.232 nan 8.230 nan 0.000 0.434 98 R N 0.286 120.784 120.500 -0.004 0.000 2.066 98 R HA -0.154 4.205 4.340 0.031 0.000 0.232 98 R C 2.292 178.591 176.300 -0.000 0.000 1.131 98 R CA 1.375 57.471 56.100 -0.005 0.000 0.955 98 R CB -0.102 30.193 30.300 -0.008 0.000 0.851 98 R HN 0.376 nan 8.270 nan 0.000 0.432 99 Q N -0.575 119.227 119.800 0.003 0.000 2.369 99 Q HA -0.063 4.296 4.340 0.031 0.000 0.206 99 Q C 1.008 177.012 176.000 0.007 0.000 0.963 99 Q CA 0.418 56.224 55.803 0.006 0.000 0.894 99 Q CB 0.162 28.905 28.738 0.009 0.000 0.965 99 Q HN 0.185 nan 8.270 nan 0.000 0.475 100 L N -0.877 120.350 121.223 0.006 0.000 2.599 100 L HA 0.120 4.478 4.340 0.031 0.000 0.230 100 L C 1.239 178.113 176.870 0.007 0.000 1.141 100 L CA 1.530 56.375 54.840 0.007 0.000 0.877 100 L CB -0.130 41.933 42.059 0.006 0.000 1.009 100 L HN 0.347 nan 8.230 nan 0.000 0.447 101 G N -1.839 106.964 108.800 0.005 0.000 2.231 101 G HA2 -0.213 3.766 3.960 0.031 0.000 0.206 101 G HA3 -0.213 3.766 3.960 0.031 0.000 0.206 101 G C 0.292 175.194 174.900 0.003 0.000 0.996 101 G CA 0.008 45.111 45.100 0.005 0.000 0.645 101 G HN 0.061 nan 8.290 nan 0.000 0.498 102 V N 3.976 123.890 119.914 -0.000 0.000 2.572 102 V HA 0.393 4.531 4.120 0.031 0.000 0.291 102 V C 1.030 177.122 176.094 -0.004 0.000 1.039 102 V CA -0.148 62.149 62.300 -0.004 0.000 1.055 102 V CB 1.335 33.150 31.823 -0.013 0.000 0.969 102 V HN 0.555 nan 8.190 nan 0.000 0.482 103 E N 5.000 125.199 120.200 -0.000 0.000 2.398 103 E HA 0.170 4.538 4.350 0.031 0.000 0.263 103 E C 1.182 177.779 176.600 -0.004 0.000 1.046 103 E CA 0.250 56.650 56.400 0.001 0.000 0.908 103 E CB 1.210 30.914 29.700 0.007 0.000 0.963 103 E HN 0.599 nan 8.360 nan 0.000 0.431 104 A N 3.676 126.492 122.820 -0.006 0.000 1.958 104 A HA -0.255 4.083 4.320 0.031 0.000 0.221 104 A C 2.246 179.822 177.584 -0.013 0.000 1.178 104 A CA 2.786 54.816 52.037 -0.013 0.000 0.642 104 A CB -0.981 18.012 19.000 -0.012 0.000 0.816 104 A HN 0.844 nan 8.150 nan 0.000 0.453 105 A N -1.134 121.686 122.820 0.001 0.000 2.015 105 A HA -0.080 4.258 4.320 0.031 0.000 0.219 105 A C 2.164 179.760 177.584 0.021 0.000 1.163 105 A CA 1.421 53.467 52.037 0.014 0.000 0.646 105 A CB -0.328 18.692 19.000 0.033 0.000 0.806 105 A HN 0.516 nan 8.150 nan 0.000 0.448 106 R N -1.000 119.505 120.500 0.009 0.000 2.310 106 R HA 0.181 4.539 4.340 0.031 0.000 0.202 106 R C -0.732 175.532 176.300 -0.059 0.000 0.933 106 R CA 0.022 56.119 56.100 -0.005 0.000 1.054 106 R CB 0.265 30.566 30.300 0.001 0.000 0.985 106 R HN 0.288 nan 8.270 nan 0.000 0.489 107 V N 1.498 121.380 119.914 -0.053 0.000 2.384 107 V HA 0.406 4.544 4.120 0.031 0.000 0.287 107 V C -0.139 175.910 176.094 -0.076 0.000 1.020 107 V CA -0.593 61.665 62.300 -0.070 0.000 0.850 107 V CB 1.609 33.403 31.823 -0.049 0.000 0.987 107 V HN 0.160 nan 8.190 nan 0.000 0.436 108 R N 4.234 124.684 120.500 -0.083 0.000 2.651 108 R HA 0.597 4.955 4.340 0.031 0.000 0.278 108 R C -1.068 175.213 176.300 -0.031 0.000 1.010 108 R CA -0.850 55.201 56.100 -0.082 0.000 0.896 108 R CB 2.585 32.830 30.300 -0.092 0.000 1.211 108 R HN 0.589 nan 8.270 nan 0.000 0.456 109 M N 3.087 122.644 119.600 -0.073 0.000 2.211 109 M HA 0.033 4.531 4.480 0.031 0.000 0.356 109 M C 1.433 177.761 176.300 0.045 0.000 1.216 109 M CA -0.199 55.083 55.300 -0.030 0.000 1.134 109 M CB 1.000 33.550 32.600 -0.083 0.000 1.564 109 M HN 0.552 nan 8.290 nan 0.000 0.463 110 L N 4.496 125.785 121.223 0.109 0.000 1.991 110 L HA -0.262 4.096 4.340 0.031 0.000 0.221 110 L C 2.229 179.197 176.870 0.163 0.000 1.079 110 L CA 2.240 57.190 54.840 0.183 0.000 0.778 110 L CB -0.446 41.662 42.059 0.082 0.000 0.893 110 L HN 0.669 nan 8.230 nan 0.000 0.437 111 R N -0.443 120.079 120.500 0.037 0.000 2.249 111 R HA -0.116 4.242 4.340 0.031 0.000 0.230 111 R C 2.276 178.552 176.300 -0.039 0.000 1.121 111 R CA 1.211 57.312 56.100 0.001 0.000 0.997 111 R CB -0.706 29.576 30.300 -0.030 0.000 0.867 111 R HN 0.740 nan 8.270 nan 0.000 0.465 112 S N 0.185 115.808 115.700 -0.127 0.000 2.442 112 S HA -0.096 4.392 4.470 0.031 0.000 0.236 112 S C 1.469 175.860 174.600 -0.349 0.000 1.007 112 S CA 0.799 58.833 58.200 -0.277 0.000 0.965 112 S CB -0.301 62.642 63.200 -0.428 0.000 0.773 112 S HN 0.265 nan 8.310 nan 0.000 0.504 113 F N 1.967 121.883 119.950 -0.058 0.000 2.797 113 F HA 0.314 4.860 4.527 0.031 0.000 0.302 113 F C 1.204 176.998 175.800 -0.009 0.000 1.130 113 F CA -0.350 57.629 58.000 -0.035 0.000 1.387 113 F CB -0.064 38.896 39.000 -0.067 0.000 1.107 113 F HN 0.205 nan 8.300 nan 0.000 0.577 114 D N 2.874 123.333 120.400 0.099 0.000 2.425 114 D HA -0.009 4.650 4.640 0.031 0.000 0.247 114 D C -1.457 174.877 176.300 0.056 0.000 1.147 114 D CA -1.331 52.711 54.000 0.069 0.000 0.879 114 D CB 1.436 42.254 40.800 0.030 0.000 1.179 114 D HN 0.029 nan 8.370 nan 0.000 0.456 115 P HA -0.077 nan 4.420 nan 0.000 0.228 115 P C 0.796 178.117 177.300 0.035 0.000 1.151 115 P CA 0.721 63.855 63.100 0.056 0.000 0.770 115 P CB 0.361 32.099 31.700 0.064 0.000 0.786 116 R N -0.739 119.778 120.500 0.028 0.000 2.312 116 R HA 0.176 4.534 4.340 0.031 0.000 0.205 116 R C 1.239 177.546 176.300 0.011 0.000 0.904 116 R CA -0.107 56.005 56.100 0.019 0.000 1.052 116 R CB -0.022 30.290 30.300 0.020 0.000 1.014 116 R HN 0.068 nan 8.270 nan 0.000 0.503 117 S N 0.134 115.836 115.700 0.004 0.000 2.559 117 S HA 0.153 4.641 4.470 0.031 0.000 0.282 117 S C 0.611 175.206 174.600 -0.008 0.000 1.336 117 S CA -0.006 58.188 58.200 -0.010 0.000 1.037 117 S CB 0.723 63.899 63.200 -0.040 0.000 0.853 117 S HN 0.372 nan 8.310 nan 0.000 0.523 118 G N 1.731 110.532 108.800 0.002 0.000 2.736 118 G HA2 0.354 4.332 3.960 0.031 0.000 0.229 118 G HA3 0.354 4.332 3.960 0.031 0.000 0.229 118 G C 0.826 175.727 174.900 0.001 0.000 1.380 118 G CA 0.040 45.147 45.100 0.011 0.000 1.040 118 G HN 0.669 nan 8.290 nan 0.000 0.568 119 T N -0.326 114.240 114.554 0.019 0.000 2.942 119 T HA -0.032 4.337 4.350 0.031 0.000 0.265 119 T C 0.883 175.598 174.700 0.024 0.000 1.062 119 T CA 0.802 62.907 62.100 0.009 0.000 1.139 119 T CB -0.247 68.631 68.868 0.017 0.000 0.883 119 T HN 0.467 nan 8.240 nan 0.000 0.468 120 H N 1.983 121.027 119.070 -0.042 0.000 2.820 120 H HA 0.615 5.189 4.556 0.031 0.000 0.278 120 H C -0.238 175.062 175.328 -0.047 0.000 1.142 120 H CA -0.801 55.221 56.048 -0.043 0.000 1.346 120 H CB -0.091 29.651 29.762 -0.034 0.000 1.438 120 H HN 0.195 nan 8.280 nan 0.000 0.473 121 A N 5.859 128.483 122.820 -0.326 0.000 2.483 121 A HA 0.269 4.608 4.320 0.031 0.000 0.238 121 A C 0.084 177.463 177.584 -0.342 0.000 1.070 121 A CA -0.373 51.505 52.037 -0.264 0.000 0.770 121 A CB 0.308 19.172 19.000 -0.225 0.000 1.008 121 A HN 0.802 nan 8.150 nan 0.000 0.497 122 L N 1.549 122.683 121.223 -0.147 0.000 2.343 122 L HA 0.298 4.656 4.340 0.031 0.000 0.275 122 L C -0.205 176.616 176.870 -0.080 0.000 1.056 122 L CA -0.898 53.893 54.840 -0.081 0.000 0.804 122 L CB 1.073 43.127 42.059 -0.009 0.000 1.203 122 L HN 0.639 nan 8.230 nan 0.000 0.440 123 D N 0.861 121.225 120.400 -0.060 0.000 2.344 123 D HA 0.192 4.850 4.640 0.031 0.000 0.244 123 D C -0.454 175.825 176.300 -0.035 0.000 1.134 123 D CA -0.138 53.829 54.000 -0.055 0.000 0.930 123 D CB 1.733 42.500 40.800 -0.055 0.000 1.175 123 D HN -0.008 nan 8.370 nan 0.000 0.437 124 V N 3.107 123.004 119.914 -0.028 0.000 2.348 124 V HA 0.041 4.179 4.120 0.031 0.000 0.270 124 V C 0.434 176.511 176.094 -0.028 0.000 1.037 124 V CA -0.682 61.598 62.300 -0.032 0.000 0.872 124 V CB 0.749 32.549 31.823 -0.038 0.000 1.002 124 V HN 0.339 nan 8.190 nan 0.000 0.464 125 E N 2.864 123.045 120.200 -0.031 0.000 2.502 125 E HA -0.039 4.330 4.350 0.031 0.000 0.261 125 E C -0.141 176.441 176.600 -0.031 0.000 0.974 125 E CA 0.062 56.448 56.400 -0.022 0.000 0.936 125 E CB 0.535 30.224 29.700 -0.019 0.000 0.926 125 E HN 0.706 nan 8.360 nan 0.000 0.459 126 D N 3.413 123.818 120.400 0.009 0.000 2.343 126 D HA 0.057 4.715 4.640 0.031 0.000 0.255 126 D C -1.605 174.699 176.300 0.007 0.000 1.187 126 D CA -1.523 52.494 54.000 0.029 0.000 0.875 126 D CB 0.782 41.658 40.800 0.126 0.000 1.136 126 D HN 0.113 nan 8.370 nan 0.000 0.469 127 P HA -0.002 nan 4.420 nan 0.000 0.268 127 P C 0.840 178.076 177.300 -0.108 0.000 1.329 127 P CA -0.141 62.793 63.100 -0.277 0.000 0.899 127 P CB -0.015 31.186 31.700 -0.832 0.000 1.378 128 Y N 1.099 121.353 120.300 -0.078 0.000 2.241 128 Y HA -0.209 4.355 4.550 0.023 0.000 0.286 128 Y C 0.915 176.715 175.900 -0.166 0.000 1.166 128 Y CA 1.719 59.775 58.100 -0.073 0.000 1.203 128 Y CB -0.537 37.789 38.460 -0.223 0.000 0.977 128 Y HN -0.101 nan 8.280 nan 0.000 0.529 129 Y N -0.260 120.108 120.300 0.114 0.000 2.683 129 Y HA 0.393 4.965 4.550 0.037 0.000 0.297 129 Y C 1.031 176.951 175.900 0.033 0.000 1.147 129 Y CA -0.144 57.981 58.100 0.041 0.000 1.274 129 Y CB -0.119 38.397 38.460 0.092 0.000 1.143 129 Y HN 0.008 nan 8.280 nan 0.000 0.527 130 G N -0.569 108.321 108.800 0.149 0.000 3.212 130 G HA2 0.419 4.397 3.960 0.031 0.000 0.188 130 G HA3 0.419 4.397 3.960 0.031 0.000 0.188 130 G C -0.961 174.021 174.900 0.136 0.000 1.254 130 G CA -0.510 44.667 45.100 0.130 0.000 0.957 130 G HN 0.112 nan 8.290 nan 0.000 0.596 131 D N -2.964 117.504 120.400 0.113 0.000 2.712 131 D HA 0.161 4.819 4.640 0.031 0.000 0.252 131 D C 1.389 177.752 176.300 0.104 0.000 1.123 131 D CA -0.228 53.817 54.000 0.075 0.000 1.109 131 D CB -0.025 40.771 40.800 -0.008 0.000 1.313 131 D HN 0.528 nan 8.370 nan 0.000 0.629 132 H N -0.166 118.934 119.070 0.050 0.000 2.289 132 H HA -0.207 4.366 4.556 0.029 0.000 0.294 132 H C 1.700 177.119 175.328 0.153 0.000 1.095 132 H CA 2.566 58.643 56.048 0.049 0.000 1.256 132 H CB -1.165 28.588 29.762 -0.015 0.000 1.359 132 H HN 0.416 nan 8.280 nan 0.000 0.487 133 S N 1.054 116.519 115.700 -0.392 0.000 2.387 133 S HA -0.203 4.285 4.470 0.031 0.000 0.230 133 S C 1.667 176.279 174.600 0.019 0.000 1.035 133 S CA 1.473 59.594 58.200 -0.133 0.000 1.014 133 S CB -0.272 62.793 63.200 -0.225 0.000 0.836 133 S HN 0.439 nan 8.310 nan 0.000 0.466 134 D N 0.710 121.137 120.400 0.045 0.000 2.144 134 D HA -0.032 4.626 4.640 0.031 0.000 0.199 134 D C 1.513 177.840 176.300 0.045 0.000 0.984 134 D CA 1.098 55.127 54.000 0.048 0.000 0.834 134 D CB -0.328 40.499 40.800 0.046 0.000 0.955 134 D HN 0.480 nan 8.370 nan 0.000 0.465 135 F N 1.567 121.529 119.950 0.021 0.000 2.259 135 F HA -0.042 4.504 4.527 0.031 0.000 0.298 135 F C 2.500 178.356 175.800 0.094 0.000 1.088 135 F CA 0.581 58.613 58.000 0.053 0.000 1.358 135 F CB -0.163 38.868 39.000 0.052 0.000 1.040 135 F HN -0.187 nan 8.300 nan 0.000 0.505 136 E N 0.357 120.716 120.200 0.264 0.000 2.077 136 E HA -0.244 4.125 4.350 0.031 0.000 0.193 136 E C 2.162 178.879 176.600 0.196 0.000 0.989 136 E CA 1.180 57.709 56.400 0.215 0.000 0.800 136 E CB -0.395 29.405 29.700 0.167 0.000 0.746 136 E HN 0.543 nan 8.360 nan 0.000 0.452 137 E N 0.503 120.776 120.200 0.122 0.000 2.051 137 E HA -0.142 4.226 4.350 0.031 0.000 0.192 137 E C 2.178 178.812 176.600 0.056 0.000 0.991 137 E CA 1.158 57.604 56.400 0.077 0.000 0.799 137 E CB 0.171 29.889 29.700 0.031 0.000 0.748 137 E HN -0.013 nan 8.360 nan 0.000 0.449 138 V N 1.005 120.929 119.914 0.016 0.000 2.332 138 V HA -0.255 3.883 4.120 0.031 0.000 0.248 138 V C 2.102 178.190 176.094 -0.009 0.000 1.055 138 V CA 2.030 64.305 62.300 -0.040 0.000 1.038 138 V CB -0.684 31.058 31.823 -0.136 0.000 0.651 138 V HN 0.370 nan 8.190 nan 0.000 0.450 139 F N 1.391 121.293 119.950 -0.079 0.000 2.095 139 F HA -0.206 4.338 4.527 0.028 0.000 0.298 139 F C 2.298 178.019 175.800 -0.131 0.000 1.104 139 F CA 1.687 59.608 58.000 -0.131 0.000 1.232 139 F CB -0.471 38.446 39.000 -0.138 0.000 0.987 139 F HN 0.083 nan 8.300 nan 0.000 0.475 140 A N -0.040 122.876 122.820 0.160 0.000 1.883 140 A HA -0.162 4.177 4.320 0.031 0.000 0.217 140 A C 2.284 179.836 177.584 -0.053 0.000 1.186 140 A CA 2.160 54.242 52.037 0.075 0.000 0.624 140 A CB -1.432 17.639 19.000 0.118 0.000 0.822 140 A HN 0.293 nan 8.150 nan 0.000 0.444 141 V N 0.300 120.183 119.914 -0.052 0.000 2.295 141 V HA -0.289 3.849 4.120 0.031 0.000 0.246 141 V C 2.444 178.465 176.094 -0.122 0.000 1.049 141 V CA 2.099 64.359 62.300 -0.068 0.000 1.024 141 V CB -0.744 31.046 31.823 -0.056 0.000 0.648 141 V HN 0.572 nan 8.190 nan 0.000 0.447 142 I N 0.009 120.458 120.570 -0.201 0.000 2.142 142 I HA -0.283 3.905 4.170 0.031 0.000 0.240 142 I C 2.649 178.590 176.117 -0.294 0.000 1.078 142 I CA 2.122 63.260 61.300 -0.271 0.000 1.343 142 I CB -0.478 37.294 38.000 -0.379 0.000 1.046 142 I HN 0.431 nan 8.210 nan 0.000 0.405 143 E N 0.640 120.585 120.200 -0.425 0.000 2.130 143 E HA -0.292 4.077 4.350 0.031 0.000 0.196 143 E C 2.217 178.738 176.600 -0.132 0.000 0.998 143 E CA 1.712 57.902 56.400 -0.349 0.000 0.806 143 E CB -0.043 29.393 29.700 -0.440 0.000 0.738 143 E HN 0.307 nan 8.360 nan 0.000 0.459 144 S N -1.140 114.501 115.700 -0.099 0.000 2.447 144 S HA -0.037 4.452 4.470 0.031 0.000 0.233 144 S C 1.661 176.260 174.600 -0.002 0.000 1.006 144 S CA 1.001 59.185 58.200 -0.028 0.000 0.957 144 S CB -0.066 63.122 63.200 -0.019 0.000 0.773 144 S HN 0.450 nan 8.310 nan 0.000 0.507 145 A N 0.847 123.653 122.820 -0.023 0.000 1.956 145 A HA 0.344 4.682 4.320 0.031 0.000 0.212 145 A C 1.974 179.589 177.584 0.051 0.000 1.188 145 A CA 0.232 52.284 52.037 0.025 0.000 0.675 145 A CB -0.548 18.458 19.000 0.009 0.000 0.845 145 A HN 0.491 nan 8.150 nan 0.000 0.455 146 L N 0.547 121.766 121.223 -0.007 0.000 2.051 146 L HA -0.180 4.178 4.340 0.031 0.000 0.214 146 L C -0.295 176.691 176.870 0.192 0.000 1.076 146 L CA 1.965 56.814 54.840 0.015 0.000 0.758 146 L CB -1.699 40.407 42.059 0.079 0.000 0.890 146 L HN 0.300 nan 8.230 nan 0.000 0.433 147 P HA -0.233 nan 4.420 nan 0.000 0.217 147 P C 1.573 179.047 177.300 0.290 0.000 1.158 147 P CA 2.382 65.663 63.100 0.302 0.000 0.887 147 P CB -0.262 31.542 31.700 0.174 0.000 0.792 148 G N -0.125 108.822 108.800 0.246 0.000 2.432 148 G HA2 -0.222 3.756 3.960 0.031 0.000 0.219 148 G HA3 -0.222 3.756 3.960 0.031 0.000 0.219 148 G C 1.535 176.628 174.900 0.322 0.000 1.135 148 G CA 0.385 45.680 45.100 0.325 0.000 0.767 148 G HN 0.231 nan 8.290 nan 0.000 0.550 149 L N 0.112 121.315 121.223 -0.033 0.000 2.201 149 L HA 0.099 4.458 4.340 0.031 0.000 0.212 149 L C 2.400 179.294 176.870 0.039 0.000 1.105 149 L CA 1.616 56.144 54.840 -0.520 0.000 0.775 149 L CB -0.720 40.728 42.059 -1.019 0.000 0.913 149 L HN 0.360 nan 8.230 nan 0.000 0.440 150 H N -1.039 118.192 119.070 0.269 0.000 2.428 150 H HA -0.099 4.476 4.556 0.031 0.000 0.296 150 H C 1.724 177.195 175.328 0.239 0.000 1.062 150 H CA 1.443 57.675 56.048 0.307 0.000 1.350 150 H CB 0.169 30.072 29.762 0.235 0.000 1.403 150 H HN 0.352 nan 8.280 nan 0.000 0.533 151 D N -0.293 120.314 120.400 0.345 0.000 2.117 151 D HA -0.186 4.473 4.640 0.031 0.000 0.197 151 D C 1.897 178.356 176.300 0.265 0.000 0.987 151 D CA 0.804 54.961 54.000 0.262 0.000 0.829 151 D CB -0.583 40.362 40.800 0.242 0.000 0.961 151 D HN 0.477 nan 8.370 nan 0.000 0.460 152 W N 1.640 123.022 121.300 0.137 0.000 2.358 152 W HA -0.211 4.468 4.660 0.032 0.000 0.303 152 W C 2.112 178.677 176.519 0.076 0.000 1.208 152 W CA 1.227 58.640 57.345 0.114 0.000 1.274 152 W CB -0.257 29.274 29.460 0.118 0.000 1.138 152 W HN -0.251 nan 8.180 nan 0.000 0.515 153 V N 1.248 121.400 119.914 0.396 0.000 2.261 153 V HA -0.340 3.799 4.120 0.031 0.000 0.246 153 V C 1.960 178.058 176.094 0.006 0.000 1.047 153 V CA 2.456 64.880 62.300 0.207 0.000 1.015 153 V CB -1.126 30.896 31.823 0.332 0.000 0.642 153 V HN 0.053 nan 8.190 nan 0.000 0.446 154 D N -0.216 120.229 120.400 0.076 0.000 2.116 154 D HA -0.197 4.461 4.640 0.031 0.000 0.193 154 D C 2.234 178.507 176.300 -0.045 0.000 0.998 154 D CA 1.482 55.502 54.000 0.032 0.000 0.836 154 D CB -0.241 40.602 40.800 0.071 0.000 0.951 154 D HN 0.492 nan 8.370 nan 0.000 0.449 155 E N -0.023 120.124 120.200 -0.088 0.000 2.058 155 E HA -0.176 4.192 4.350 0.031 0.000 0.194 155 E C 2.205 178.674 176.600 -0.218 0.000 0.997 155 E CA 0.750 57.064 56.400 -0.143 0.000 0.801 155 E CB 0.172 29.770 29.700 -0.170 0.000 0.746 155 E HN 0.170 nan 8.360 nan 0.000 0.450 156 R N 0.430 120.709 120.500 -0.369 0.000 2.070 156 R HA -0.100 4.258 4.340 0.031 0.000 0.233 156 R C 2.508 178.695 176.300 -0.189 0.000 1.137 156 R CA 0.800 56.678 56.100 -0.370 0.000 0.945 156 R CB -1.061 28.880 30.300 -0.598 0.000 0.845 156 R HN 0.267 nan 8.270 nan 0.000 0.430 157 L N 0.812 121.953 121.223 -0.136 0.000 2.551 157 L HA -0.082 4.276 4.340 0.031 0.000 0.230 157 L C 1.356 178.193 176.870 -0.056 0.000 1.163 157 L CA 0.504 55.304 54.840 -0.067 0.000 0.826 157 L CB -0.531 41.509 42.059 -0.032 0.000 0.943 157 L HN 0.103 nan 8.230 nan 0.000 0.452 158 A N 0.000 122.778 122.820 -0.070 0.000 2.254 158 A HA 0.000 4.338 4.320 0.031 0.000 0.244 158 A CA 0.000 52.006 52.037 -0.051 0.000 0.836 158 A CB 0.000 18.974 19.000 -0.044 0.000 0.831 158 A HN 0.000 nan 8.150 nan 0.000 0.486