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 1ljj_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRCELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWCNDGRTP GSRNLcNIPC SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGCRL 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.574 176.600 -0.044 0.000 0.988 1 K CA 0.000 56.236 56.287 -0.085 0.000 0.838 1 K CB 0.000 32.368 32.500 -0.220 0.000 1.064 2 V N 4.641 124.515 119.914 -0.065 0.000 2.357 2 V HA 0.443 4.561 4.120 -0.003 0.000 0.284 2 V C -0.499 175.590 176.094 -0.009 0.000 1.018 2 V CA -0.601 61.728 62.300 0.048 0.000 0.841 2 V CB 0.651 32.515 31.823 0.068 0.000 0.991 2 V HN 0.558 nan 8.190 nan 0.000 0.437 3 F N 2.594 122.565 119.950 0.036 0.000 2.389 3 F HA 0.578 5.103 4.527 -0.003 0.000 0.337 3 F C 1.291 177.033 175.800 -0.098 0.000 1.112 3 F CA 0.384 58.346 58.000 -0.064 0.000 1.192 3 F CB 0.923 39.821 39.000 -0.170 0.000 1.185 3 F HN 0.545 nan 8.300 nan 0.000 0.552 4 G N 1.774 110.625 108.800 0.084 0.000 2.507 4 G HA2 0.212 4.170 3.960 -0.003 0.000 0.271 4 G HA3 0.212 4.170 3.960 -0.003 0.000 0.271 4 G C 0.746 175.552 174.900 -0.158 0.000 1.189 4 G CA -0.572 44.538 45.100 0.018 0.000 0.859 4 G HN 0.787 nan 8.290 nan 0.000 0.542 5 R N 0.104 120.503 120.500 -0.168 0.000 2.094 5 R HA -0.146 4.193 4.340 -0.003 0.000 0.239 5 R C 2.376 178.551 176.300 -0.207 0.000 1.137 5 R CA 2.312 58.219 56.100 -0.321 0.000 0.943 5 R CB -0.640 29.709 30.300 0.082 0.000 0.850 5 R HN 0.550 nan 8.270 nan 0.000 0.433 6 C N 0.504 119.765 119.300 -0.065 0.000 2.435 6 C HA -0.022 4.436 4.460 -0.003 0.000 0.279 6 C C 2.511 177.477 174.990 -0.039 0.000 1.321 6 C CA 0.732 59.730 59.018 -0.033 0.000 1.752 6 C CB -0.792 26.949 27.740 0.002 0.000 1.959 6 C HN 0.669 nan 8.230 nan 0.000 0.500 7 E N 0.912 121.102 120.200 -0.017 0.000 2.051 7 E HA -0.253 4.096 4.350 -0.003 0.000 0.192 7 E C 2.055 178.674 176.600 0.031 0.000 0.991 7 E CA 1.255 57.693 56.400 0.063 0.000 0.799 7 E CB -0.220 29.569 29.700 0.148 0.000 0.748 7 E HN 0.513 nan 8.360 nan 0.000 0.449 8 L N 0.890 122.031 121.223 -0.137 0.000 2.056 8 L HA -0.037 4.301 4.340 -0.003 0.000 0.207 8 L C 2.310 178.993 176.870 -0.312 0.000 1.078 8 L CA 2.105 56.654 54.840 -0.485 0.000 0.749 8 L CB -0.747 40.870 42.059 -0.736 0.000 0.901 8 L HN 0.207 nan 8.230 nan 0.000 0.433 9 A N -0.139 122.562 122.820 -0.200 0.000 1.892 9 A HA -0.212 4.107 4.320 -0.003 0.000 0.218 9 A C 2.489 180.031 177.584 -0.069 0.000 1.188 9 A CA 2.306 54.286 52.037 -0.096 0.000 0.631 9 A CB -1.362 17.620 19.000 -0.030 0.000 0.822 9 A HN 0.607 nan 8.150 nan 0.000 0.447 10 A N -0.258 122.533 122.820 -0.049 0.000 1.883 10 A HA 0.105 4.423 4.320 -0.003 0.000 0.217 10 A C 2.562 180.135 177.584 -0.020 0.000 1.186 10 A CA 2.486 54.511 52.037 -0.020 0.000 0.624 10 A CB -1.204 17.798 19.000 0.003 0.000 0.822 10 A HN 1.212 nan 8.150 nan 0.000 0.444 11 A N -0.613 122.186 122.820 -0.035 0.000 1.908 11 A HA -0.176 4.142 4.320 -0.003 0.000 0.218 11 A C 2.291 179.882 177.584 0.011 0.000 1.181 11 A CA 1.998 54.036 52.037 0.001 0.000 0.627 11 A CB -0.571 18.370 19.000 -0.099 0.000 0.818 11 A HN 0.566 nan 8.150 nan 0.000 0.445 12 M N -1.135 118.387 119.600 -0.130 0.000 2.132 12 M HA -0.121 4.357 4.480 -0.003 0.000 0.263 12 M C 2.302 178.539 176.300 -0.105 0.000 1.065 12 M CA 1.982 57.181 55.300 -0.168 0.000 1.122 12 M CB -0.344 32.129 32.600 -0.211 0.000 1.365 12 M HN 0.475 nan 8.290 nan 0.000 0.411 13 K N 0.678 121.039 120.400 -0.064 0.000 2.097 13 K HA -0.190 4.129 4.320 -0.003 0.000 0.206 13 K C 2.114 178.688 176.600 -0.044 0.000 1.049 13 K CA 1.402 57.663 56.287 -0.043 0.000 0.933 13 K CB -0.081 32.409 32.500 -0.016 0.000 0.717 13 K HN 0.135 nan 8.250 nan 0.000 0.442 14 R N -0.422 120.061 120.500 -0.029 0.000 2.120 14 R HA -0.131 4.207 4.340 -0.003 0.000 0.234 14 R C 0.849 177.043 176.300 -0.176 0.000 1.123 14 R CA 1.654 57.706 56.100 -0.081 0.000 0.975 14 R CB -0.086 30.176 30.300 -0.064 0.000 0.866 14 R HN 0.363 nan 8.270 nan 0.000 0.446 15 H N -1.524 117.460 119.070 -0.144 0.000 2.519 15 H HA 0.256 4.811 4.556 -0.003 0.000 0.289 15 H C 0.620 175.816 175.328 -0.219 0.000 1.040 15 H CA 0.608 56.551 56.048 -0.176 0.000 1.165 15 H CB 0.943 30.578 29.762 -0.212 0.000 1.462 15 H HN 0.474 nan 8.280 nan 0.000 0.555 16 G N 0.676 109.415 108.800 -0.100 0.000 2.176 16 G HA2 -0.288 3.670 3.960 -0.003 0.000 0.252 16 G HA3 -0.288 3.670 3.960 -0.003 0.000 0.252 16 G C 0.860 175.654 174.900 -0.176 0.000 1.024 16 G CA 0.485 45.523 45.100 -0.104 0.000 0.755 16 G HN 0.475 nan 8.290 nan 0.000 0.507 17 L N -0.435 120.613 121.223 -0.291 0.000 2.375 17 L HA 0.169 4.507 4.340 -0.003 0.000 0.215 17 L C 1.368 178.125 176.870 -0.190 0.000 1.108 17 L CA 0.336 54.852 54.840 -0.539 0.000 0.830 17 L CB 0.037 41.510 42.059 -0.978 0.000 0.959 17 L HN 0.287 nan 8.230 nan 0.000 0.457 18 D N 1.240 121.626 120.400 -0.023 0.000 2.389 18 D HA -0.036 4.602 4.640 -0.003 0.000 0.263 18 D C 0.426 176.829 176.300 0.171 0.000 1.255 18 D CA 0.596 54.667 54.000 0.119 0.000 0.914 18 D CB -0.161 40.686 40.800 0.078 0.000 1.116 18 D HN 0.202 nan 8.370 nan 0.000 0.502 19 N N 1.528 120.388 118.700 0.267 0.000 2.948 19 N HA -0.309 4.430 4.740 -0.003 0.000 0.239 19 N C -0.746 174.909 175.510 0.242 0.000 0.954 19 N CA 0.131 53.313 53.050 0.221 0.000 0.941 19 N CB -1.476 37.082 38.487 0.119 0.000 1.101 19 N HN 0.476 nan 8.380 nan 0.000 0.579 20 Y N 2.607 123.030 120.300 0.205 0.000 2.729 20 Y HA -0.022 4.526 4.550 -0.003 0.000 0.331 20 Y C 1.068 177.153 175.900 0.308 0.000 1.208 20 Y CA 0.519 58.719 58.100 0.168 0.000 1.521 20 Y CB 0.316 38.794 38.460 0.031 0.000 1.233 20 Y HN 0.026 nan 8.280 nan 0.000 0.539 21 R N 3.772 124.091 120.500 -0.301 0.000 3.641 21 R HA -0.212 4.127 4.340 -0.003 0.000 0.286 21 R C 0.978 177.252 176.300 -0.043 0.000 1.153 21 R CA 0.995 57.015 56.100 -0.134 0.000 0.775 21 R CB -2.269 28.050 30.300 0.031 0.000 1.215 21 R HN 1.465 nan 8.270 nan 0.000 0.474 22 G N -1.321 107.448 108.800 -0.051 0.000 2.143 22 G HA2 -0.364 3.594 3.960 -0.003 0.000 0.249 22 G HA3 -0.364 3.594 3.960 -0.003 0.000 0.249 22 G C -0.307 174.457 174.900 -0.227 0.000 0.981 22 G CA 0.491 45.499 45.100 -0.153 0.000 0.665 22 G HN 0.376 nan 8.290 nan 0.000 0.528 23 Y N 2.118 122.512 120.300 0.156 0.000 2.385 23 Y HA 0.536 5.084 4.550 -0.003 0.000 0.341 23 Y C 1.171 177.229 175.900 0.264 0.000 0.965 23 Y CA -0.419 57.767 58.100 0.144 0.000 1.180 23 Y CB 1.239 39.712 38.460 0.022 0.000 1.139 23 Y HN 0.392 nan 8.280 nan 0.000 0.502 24 S N 2.507 118.379 115.700 0.287 0.000 2.566 24 S HA -0.044 4.424 4.470 -0.003 0.000 0.280 24 S C 1.217 176.035 174.600 0.365 0.000 1.343 24 S CA -0.713 57.647 58.200 0.268 0.000 1.036 24 S CB 0.730 64.044 63.200 0.190 0.000 0.866 24 S HN 0.772 nan 8.310 nan 0.000 0.526 25 L N 3.290 124.705 121.223 0.321 0.000 2.081 25 L HA 0.032 4.370 4.340 -0.003 0.000 0.212 25 L C 2.410 179.459 176.870 0.299 0.000 1.080 25 L CA 2.484 57.522 54.840 0.330 0.000 0.754 25 L CB -1.592 40.576 42.059 0.181 0.000 0.893 25 L HN 1.013 nan 8.230 nan 0.000 0.433 26 G N -0.730 108.222 108.800 0.253 0.000 2.469 26 G HA2 -0.353 3.605 3.960 -0.003 0.000 0.219 26 G HA3 -0.353 3.605 3.960 -0.003 0.000 0.219 26 G C 1.522 176.558 174.900 0.227 0.000 1.150 26 G CA 0.918 46.183 45.100 0.276 0.000 0.763 26 G HN 0.495 nan 8.290 nan 0.000 0.561 27 N N 0.226 119.032 118.700 0.176 0.000 2.104 27 N HA -0.117 4.621 4.740 -0.003 0.000 0.190 27 N C 1.983 177.380 175.510 -0.189 0.000 1.024 27 N CA 1.309 54.402 53.050 0.070 0.000 0.853 27 N CB -0.305 38.165 38.487 -0.029 0.000 1.008 27 N HN 0.612 nan 8.380 nan 0.000 0.424 28 W N 0.969 122.230 121.300 -0.064 0.000 2.409 28 W HA -0.003 4.655 4.660 -0.004 0.000 0.299 28 W C 2.351 178.759 176.519 -0.186 0.000 1.203 28 W CA 0.025 57.239 57.345 -0.219 0.000 1.298 28 W CB -0.756 28.575 29.460 -0.215 0.000 1.127 28 W HN -0.199 nan 8.180 nan 0.000 0.528 29 V N -0.435 119.542 119.914 0.104 0.000 2.358 29 V HA -0.322 3.796 4.120 -0.003 0.000 0.246 29 V C 2.163 178.172 176.094 -0.142 0.000 1.047 29 V CA 1.721 64.054 62.300 0.054 0.000 1.035 29 V CB -1.164 30.743 31.823 0.138 0.000 0.658 29 V HN 0.417 nan 8.190 nan 0.000 0.452 30 c N 0.331 118.711 118.600 -0.366 0.000 2.429 30 c HA -0.073 4.495 4.570 -0.003 0.000 0.277 30 c C 3.077 176.921 174.090 -0.411 0.000 1.262 30 c CA 0.832 56.640 56.329 -0.868 0.000 1.733 30 c CB -1.171 40.945 42.510 -0.658 0.000 2.010 30 c HN 0.583 nan 8.230 nan 0.000 0.483 31 A N 0.393 123.118 122.820 -0.159 0.000 1.877 31 A HA 0.094 4.412 4.320 -0.003 0.000 0.216 31 A C 2.485 179.961 177.584 -0.180 0.000 1.186 31 A CA 2.242 54.215 52.037 -0.106 0.000 0.620 31 A CB -1.223 17.574 19.000 -0.337 0.000 0.822 31 A HN 0.811 nan 8.150 nan 0.000 0.443 32 A N -0.348 122.366 122.820 -0.177 0.000 1.908 32 A HA -0.190 4.129 4.320 -0.003 0.000 0.218 32 A C 2.184 179.623 177.584 -0.241 0.000 1.181 32 A CA 2.077 54.061 52.037 -0.088 0.000 0.627 32 A CB -0.461 18.590 19.000 0.085 0.000 0.818 32 A HN 0.371 nan 8.150 nan 0.000 0.445 33 K N -0.729 119.343 120.400 -0.546 0.000 2.032 33 K HA -0.149 4.169 4.320 -0.003 0.000 0.209 33 K C 1.499 177.548 176.600 -0.919 0.000 1.048 33 K CA 1.782 57.314 56.287 -1.259 0.000 0.927 33 K CB -0.486 31.042 32.500 -1.621 0.000 0.712 33 K HN 0.451 nan 8.250 nan 0.000 0.441 34 F N 1.266 120.990 119.950 -0.375 0.000 2.664 34 F HA 0.076 4.601 4.527 -0.003 0.000 0.296 34 F C 2.305 178.031 175.800 -0.124 0.000 1.125 34 F CA 0.430 58.297 58.000 -0.220 0.000 1.444 34 F CB 0.031 38.921 39.000 -0.183 0.000 1.114 34 F HN 0.038 nan 8.300 nan 0.000 0.576 35 E N -0.331 119.883 120.200 0.024 0.000 2.122 35 E HA -0.043 4.306 4.350 -0.003 0.000 0.190 35 E C 1.843 178.457 176.600 0.024 0.000 0.977 35 E CA 1.525 57.962 56.400 0.061 0.000 0.820 35 E CB -0.151 29.596 29.700 0.079 0.000 0.770 35 E HN 0.391 nan 8.360 nan 0.000 0.462 36 S N -0.880 114.797 115.700 -0.038 0.000 2.817 36 S HA 0.091 4.559 4.470 -0.003 0.000 0.262 36 S C 0.352 174.907 174.600 -0.074 0.000 1.051 36 S CA 0.173 58.361 58.200 -0.019 0.000 1.185 36 S CB 0.115 63.338 63.200 0.037 0.000 1.152 36 S HN 0.084 nan 8.310 nan 0.000 0.653 37 N N 1.287 119.842 118.700 -0.242 0.000 2.735 37 N HA -0.218 4.520 4.740 -0.003 0.000 0.248 37 N C -0.440 174.931 175.510 -0.231 0.000 1.083 37 N CA 0.897 53.707 53.050 -0.400 0.000 0.703 37 N CB -2.376 35.991 38.487 -0.199 0.000 1.005 37 N HN 0.587 nan 8.380 nan 0.000 0.550 38 F N -3.906 116.024 119.950 -0.033 0.000 3.034 38 F HA -0.275 4.250 4.527 -0.003 0.000 0.286 38 F C 0.775 176.646 175.800 0.118 0.000 0.804 38 F CA 0.744 58.767 58.000 0.038 0.000 1.161 38 F CB -2.151 36.892 39.000 0.071 0.000 1.317 38 F HN 0.454 nan 8.300 nan 0.000 0.453 39 N N 0.859 119.690 118.700 0.218 0.000 2.437 39 N HA 0.290 5.029 4.740 -0.003 0.000 0.259 39 N C 1.170 176.776 175.510 0.160 0.000 0.983 39 N CA 0.555 53.705 53.050 0.166 0.000 0.937 39 N CB 1.247 39.791 38.487 0.095 0.000 1.122 39 N HN 0.205 nan 8.380 nan 0.000 0.499 40 T N 0.563 115.225 114.554 0.181 0.000 3.007 40 T HA -0.081 4.267 4.350 -0.003 0.000 0.270 40 T C 0.919 175.692 174.700 0.122 0.000 1.107 40 T CA 0.993 63.191 62.100 0.164 0.000 1.118 40 T CB 0.024 69.001 68.868 0.181 0.000 0.889 40 T HN 0.443 nan 8.240 nan 0.000 0.506 41 Q N 0.922 120.782 119.800 0.100 0.000 2.403 41 Q HA 0.427 4.765 4.340 -0.003 0.000 0.203 41 Q C 1.094 177.145 176.000 0.084 0.000 0.932 41 Q CA 0.245 56.101 55.803 0.089 0.000 0.945 41 Q CB -0.170 28.607 28.738 0.065 0.000 1.045 41 Q HN 0.738 nan 8.270 nan 0.000 0.511 42 A N 2.288 125.156 122.820 0.079 0.000 2.567 42 A HA 0.242 4.560 4.320 -0.003 0.000 0.240 42 A C 0.478 178.083 177.584 0.034 0.000 1.053 42 A CA 0.669 52.738 52.037 0.053 0.000 0.755 42 A CB -0.062 18.970 19.000 0.053 0.000 0.978 42 A HN 0.280 nan 8.150 nan 0.000 0.507 43 T N -0.128 114.414 114.554 -0.019 0.000 2.956 43 T HA 0.597 4.945 4.350 -0.003 0.000 0.312 43 T C -1.003 173.628 174.700 -0.116 0.000 1.151 43 T CA -0.855 61.170 62.100 -0.125 0.000 1.024 43 T CB 1.498 70.270 68.868 -0.160 0.000 1.140 43 T HN 0.728 nan 8.240 nan 0.000 0.473 44 N N 0.859 119.463 118.700 -0.161 0.000 2.480 44 N HA 0.408 5.146 4.740 -0.003 0.000 0.289 44 N C -0.937 174.500 175.510 -0.122 0.000 1.073 44 N CA -0.655 52.337 53.050 -0.097 0.000 0.885 44 N CB 1.505 39.967 38.487 -0.042 0.000 1.421 44 N HN 0.494 nan 8.380 nan 0.000 0.503 45 R N 2.564 123.009 120.500 -0.092 0.000 2.340 45 R HA 0.341 4.679 4.340 -0.003 0.000 0.300 45 R C -0.745 175.527 176.300 -0.046 0.000 1.069 45 R CA -0.185 55.867 56.100 -0.079 0.000 0.984 45 R CB -0.049 30.218 30.300 -0.056 0.000 1.003 45 R HN 0.686 nan 8.270 nan 0.000 0.459 46 N N 0.740 119.416 118.700 -0.040 0.000 2.466 46 N HA 0.077 4.815 4.740 -0.003 0.000 0.294 46 N C 0.744 176.242 175.510 -0.020 0.000 1.129 46 N CA -0.157 52.880 53.050 -0.021 0.000 0.931 46 N CB 1.534 40.014 38.487 -0.011 0.000 1.193 46 N HN 0.494 nan 8.380 nan 0.000 0.500 47 T N -3.015 111.532 114.554 -0.011 0.000 3.155 47 T HA -0.124 4.224 4.350 -0.003 0.000 0.264 47 T C 0.653 175.343 174.700 -0.016 0.000 1.160 47 T CA 0.639 62.732 62.100 -0.011 0.000 1.075 47 T CB -0.231 68.634 68.868 -0.005 0.000 0.921 47 T HN 0.577 nan 8.240 nan 0.000 0.533 48 D N 0.112 120.498 120.400 -0.023 0.000 2.363 48 D HA 0.231 4.869 4.640 -0.003 0.000 0.214 48 D C 1.553 177.820 176.300 -0.055 0.000 1.093 48 D CA 0.344 54.323 54.000 -0.035 0.000 0.837 48 D CB -0.428 40.350 40.800 -0.037 0.000 0.948 48 D HN 0.512 nan 8.370 nan 0.000 0.507 49 G N 0.481 109.254 108.800 -0.046 0.000 2.175 49 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.244 49 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.244 49 G C 0.403 175.270 174.900 -0.055 0.000 0.982 49 G CA 0.420 45.491 45.100 -0.049 0.000 0.641 49 G HN 0.798 nan 8.290 nan 0.000 0.527 50 S N -0.728 114.932 115.700 -0.066 0.000 2.745 50 S HA 0.878 5.346 4.470 -0.003 0.000 0.292 50 S C -0.213 174.364 174.600 -0.037 0.000 1.133 50 S CA 0.418 58.583 58.200 -0.057 0.000 0.998 50 S CB 2.517 65.653 63.200 -0.107 0.000 1.087 50 S HN 0.736 nan 8.310 nan 0.000 0.551 51 T N 1.189 115.733 114.554 -0.016 0.000 2.916 51 T HA 0.484 4.832 4.350 -0.003 0.000 0.305 51 T C -1.844 172.748 174.700 -0.179 0.000 1.119 51 T CA -0.754 61.248 62.100 -0.163 0.000 1.008 51 T CB 1.499 70.161 68.868 -0.343 0.000 1.129 51 T HN 0.628 nan 8.240 nan 0.000 0.480 52 D N 1.525 121.785 120.400 -0.233 0.000 2.198 52 D HA 0.420 5.058 4.640 -0.003 0.000 0.245 52 D C -0.921 175.245 176.300 -0.223 0.000 1.079 52 D CA -0.024 53.934 54.000 -0.070 0.000 0.854 52 D CB 1.151 41.965 40.800 0.023 0.000 1.148 52 D HN 0.412 nan 8.370 nan 0.000 0.456 53 Y N 0.266 120.628 120.300 0.104 0.000 2.446 53 Y HA 0.511 5.058 4.550 -0.004 0.000 0.345 53 Y C 1.160 177.118 175.900 0.095 0.000 0.984 53 Y CA -0.436 57.718 58.100 0.089 0.000 1.058 53 Y CB 2.129 40.637 38.460 0.080 0.000 1.220 53 Y HN 0.639 nan 8.280 nan 0.000 0.455 54 G N 1.716 110.658 108.800 0.238 0.000 2.741 54 G HA2 -0.303 3.656 3.960 -0.003 0.000 0.222 54 G HA3 -0.303 3.656 3.960 -0.003 0.000 0.222 54 G C 0.583 175.561 174.900 0.130 0.000 1.364 54 G CA -0.084 45.117 45.100 0.170 0.000 0.866 54 G HN 0.898 nan 8.290 nan 0.000 0.555 55 I N -0.432 120.201 120.570 0.105 0.000 2.423 55 I HA -0.023 4.145 4.170 -0.003 0.000 0.254 55 I C 1.926 178.071 176.117 0.047 0.000 1.151 55 I CA 1.644 62.990 61.300 0.077 0.000 1.421 55 I CB -0.127 37.898 38.000 0.040 0.000 1.079 55 I HN 0.379 nan 8.210 nan 0.000 0.431 56 L N 0.366 121.635 121.223 0.077 0.000 3.014 56 L HA 0.205 4.543 4.340 -0.003 0.000 0.263 56 L C -0.016 177.040 176.870 0.309 0.000 1.207 56 L CA -0.225 54.674 54.840 0.099 0.000 1.017 56 L CB 0.247 42.344 42.059 0.063 0.000 1.360 56 L HN 0.163 nan 8.230 nan 0.000 0.560 57 Q N 1.215 121.153 119.800 0.230 0.000 2.431 57 Q HA -0.186 4.152 4.340 -0.003 0.000 0.344 57 Q C -0.161 176.006 176.000 0.279 0.000 1.384 57 Q CA 1.014 56.956 55.803 0.233 0.000 0.984 57 Q CB -1.616 27.245 28.738 0.206 0.000 1.204 57 Q HN 0.504 nan 8.270 nan 0.000 0.392 58 I N 1.043 121.787 120.570 0.290 0.000 2.496 58 I HA 0.041 4.209 4.170 -0.003 0.000 0.285 58 I C 1.342 177.665 176.117 0.344 0.000 1.080 58 I CA 0.034 61.498 61.300 0.274 0.000 1.404 58 I CB 0.498 38.643 38.000 0.241 0.000 1.403 58 I HN 0.179 nan 8.210 nan 0.000 0.539 59 N N 3.926 122.857 118.700 0.385 0.000 2.488 59 N HA -0.003 4.735 4.740 -0.003 0.000 0.274 59 N C 1.039 176.759 175.510 0.350 0.000 1.111 59 N CA -0.049 53.221 53.050 0.366 0.000 0.974 59 N CB 1.232 39.947 38.487 0.381 0.000 1.089 59 N HN 0.734 nan 8.380 nan 0.000 0.465 60 S N 3.533 119.387 115.700 0.256 0.000 2.481 60 S HA -0.115 4.353 4.470 -0.003 0.000 0.231 60 S C 1.766 176.339 174.600 -0.045 0.000 0.996 60 S CA 0.417 58.715 58.200 0.163 0.000 0.942 60 S CB -0.021 63.327 63.200 0.246 0.000 0.768 60 S HN 0.722 nan 8.310 nan 0.000 0.520 61 R N -0.221 120.154 120.500 -0.208 0.000 2.115 61 R HA 0.010 4.348 4.340 -0.003 0.000 0.230 61 R C 1.408 177.285 176.300 -0.706 0.000 1.111 61 R CA 1.765 57.504 56.100 -0.602 0.000 0.976 61 R CB -0.092 29.538 30.300 -1.117 0.000 0.870 61 R HN 0.606 nan 8.270 nan 0.000 0.445 62 W N -2.451 118.678 121.300 -0.284 0.000 2.974 62 W HA 0.154 4.812 4.660 -0.004 0.000 0.250 62 W C 0.970 177.029 176.519 -0.766 0.000 1.074 62 W CA -0.461 56.508 57.345 -0.625 0.000 1.410 62 W CB -0.500 28.371 29.460 -0.983 0.000 0.846 62 W HN 0.087 nan 8.180 nan 0.000 0.680 63 W N 1.064 122.495 121.300 0.217 0.000 2.683 63 W HA 0.111 4.771 4.660 0.001 0.000 0.267 63 W C 1.026 177.587 176.519 0.070 0.000 1.243 63 W CA 0.667 58.089 57.345 0.128 0.000 1.380 63 W CB -0.213 29.317 29.460 0.118 0.000 1.063 63 W HN -0.323 nan 8.180 nan 0.000 0.599 64 C N -0.784 118.640 119.300 0.207 0.000 3.171 64 C HA 0.650 5.108 4.460 -0.003 0.000 0.308 64 C C -0.631 174.363 174.990 0.007 0.000 1.334 64 C CA -1.390 57.680 59.018 0.088 0.000 1.473 64 C CB 0.977 28.748 27.740 0.052 0.000 1.866 64 C HN 0.170 nan 8.230 nan 0.000 0.465 65 N N 0.872 119.552 118.700 -0.033 0.000 2.425 65 N HA 0.462 5.201 4.740 -0.003 0.000 0.268 65 N C -0.009 175.449 175.510 -0.087 0.000 0.991 65 N CA -0.105 52.915 53.050 -0.050 0.000 0.931 65 N CB 0.977 39.442 38.487 -0.038 0.000 1.130 65 N HN 0.852 nan 8.380 nan 0.000 0.493 66 D N 2.259 122.619 120.400 -0.067 0.000 2.469 66 D HA 0.185 4.823 4.640 -0.003 0.000 0.215 66 D C 1.047 177.337 176.300 -0.017 0.000 1.154 66 D CA 0.033 53.992 54.000 -0.068 0.000 0.832 66 D CB -0.450 40.343 40.800 -0.011 0.000 1.008 66 D HN 0.685 nan 8.370 nan 0.000 0.506 67 G N 2.201 110.987 108.800 -0.023 0.000 2.180 67 G HA2 -0.390 3.568 3.960 -0.003 0.000 0.263 67 G HA3 -0.390 3.568 3.960 -0.003 0.000 0.263 67 G C 0.808 175.703 174.900 -0.010 0.000 0.989 67 G CA 0.711 45.800 45.100 -0.018 0.000 0.692 67 G HN 0.670 nan 8.290 nan 0.000 0.526 68 R N -1.209 119.290 120.500 -0.002 0.000 2.592 68 R HA 0.341 4.679 4.340 -0.003 0.000 0.439 68 R C -0.531 175.761 176.300 -0.014 0.000 0.995 68 R CA 0.071 56.169 56.100 -0.002 0.000 1.141 68 R CB 0.046 30.355 30.300 0.016 0.000 1.495 68 R HN 0.158 nan 8.270 nan 0.000 0.579 69 T N 3.176 117.710 114.554 -0.033 0.000 2.809 69 T HA 0.375 4.724 4.350 -0.003 0.000 0.296 69 T C -2.628 172.015 174.700 -0.094 0.000 1.015 69 T CA -1.600 60.459 62.100 -0.068 0.000 0.954 69 T CB 1.946 70.763 68.868 -0.086 0.000 0.950 69 T HN 0.015 nan 8.240 nan 0.000 0.450 70 P HA 0.188 nan 4.420 nan 0.000 0.265 70 P C 1.019 178.245 177.300 -0.124 0.000 1.187 70 P CA 0.523 63.569 63.100 -0.089 0.000 0.766 70 P CB 0.277 31.931 31.700 -0.075 0.000 0.820 71 G N 2.018 110.758 108.800 -0.100 0.000 2.379 71 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.297 71 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.297 71 G C 0.307 175.107 174.900 -0.167 0.000 1.004 71 G CA 0.427 45.462 45.100 -0.109 0.000 0.921 71 G HN 0.764 nan 8.290 nan 0.000 0.511 72 S N -1.297 114.304 115.700 -0.165 0.000 2.601 72 S HA 0.724 5.192 4.470 -0.003 0.000 0.271 72 S C 0.204 174.717 174.600 -0.146 0.000 1.305 72 S CA -0.519 57.554 58.200 -0.212 0.000 1.022 72 S CB 2.387 65.487 63.200 -0.167 0.000 0.940 72 S HN 0.725 nan 8.310 nan 0.000 0.525 73 R N 0.697 121.103 120.500 -0.156 0.000 2.670 73 R HA 0.413 4.751 4.340 -0.003 0.000 0.289 73 R C -1.179 175.071 176.300 -0.082 0.000 0.965 73 R CA -0.581 55.467 56.100 -0.087 0.000 0.899 73 R CB 1.038 31.311 30.300 -0.045 0.000 1.173 73 R HN 0.750 nan 8.270 nan 0.000 0.456 74 N N 4.681 123.355 118.700 -0.044 0.000 3.114 74 N HA 0.144 4.882 4.740 -0.003 0.000 0.289 74 N C 0.408 175.931 175.510 0.022 0.000 1.519 74 N CA -0.165 52.881 53.050 -0.007 0.000 1.026 74 N CB 0.349 38.835 38.487 -0.002 0.000 1.306 74 N HN 0.688 nan 8.380 nan 0.000 0.495 75 L N -0.602 120.626 121.223 0.009 0.000 2.275 75 L HA -0.089 4.249 4.340 -0.003 0.000 0.215 75 L C 1.246 178.234 176.870 0.196 0.000 1.119 75 L CA 0.725 55.606 54.840 0.068 0.000 0.790 75 L CB -0.123 41.905 42.059 -0.052 0.000 0.919 75 L HN 0.496 nan 8.230 nan 0.000 0.443 76 c N -0.422 118.323 118.600 0.242 0.000 2.791 76 c HA 0.146 4.714 4.570 -0.003 0.000 0.270 76 c C 1.388 175.547 174.090 0.115 0.000 1.257 76 c CA -0.562 55.892 56.329 0.209 0.000 1.699 76 c CB -1.378 41.279 42.510 0.246 0.000 1.904 76 c HN 0.643 nan 8.230 nan 0.000 0.603 77 N N 1.375 120.127 118.700 0.087 0.000 2.725 77 N HA -0.204 4.534 4.740 -0.003 0.000 0.251 77 N C -0.816 174.716 175.510 0.037 0.000 1.031 77 N CA 1.347 54.427 53.050 0.050 0.000 0.720 77 N CB -1.105 37.409 38.487 0.044 0.000 0.930 77 N HN 0.658 nan 8.380 nan 0.000 0.543 78 I N -3.550 117.041 120.570 0.035 0.000 2.913 78 I HA 0.664 4.832 4.170 -0.003 0.000 0.302 78 I C -2.738 173.372 176.117 -0.012 0.000 1.246 78 I CA -2.215 59.093 61.300 0.013 0.000 1.010 78 I CB 1.838 39.850 38.000 0.019 0.000 1.259 78 I HN -0.206 nan 8.210 nan 0.000 0.434 79 P HA 0.168 nan 4.420 nan 0.000 0.275 79 P C 0.413 177.635 177.300 -0.130 0.000 1.227 79 P CA -0.180 62.875 63.100 -0.075 0.000 0.781 79 P CB 1.249 32.912 31.700 -0.061 0.000 0.906 80 C N 1.671 120.821 119.300 -0.250 0.000 2.411 80 C HA -0.137 4.322 4.460 -0.003 0.000 0.279 80 C C 2.963 177.705 174.990 -0.413 0.000 1.288 80 C CA 1.834 60.561 59.018 -0.484 0.000 1.764 80 C CB -1.904 25.151 27.740 -1.141 0.000 1.974 80 C HN 0.717 nan 8.230 nan 0.000 0.498 81 S N 1.846 117.383 115.700 -0.272 0.000 2.419 81 S HA -0.110 4.358 4.470 -0.003 0.000 0.235 81 S C 1.859 176.427 174.600 -0.054 0.000 1.019 81 S CA 1.333 59.460 58.200 -0.122 0.000 0.982 81 S CB -0.477 62.683 63.200 -0.067 0.000 0.789 81 S HN 0.660 nan 8.310 nan 0.000 0.490 82 A N 1.440 124.226 122.820 -0.057 0.000 2.121 82 A HA 0.303 4.621 4.320 -0.003 0.000 0.218 82 A C 2.023 179.607 177.584 -0.000 0.000 1.154 82 A CA 0.747 52.773 52.037 -0.019 0.000 0.679 82 A CB -0.636 18.354 19.000 -0.017 0.000 0.795 82 A HN 0.584 nan 8.150 nan 0.000 0.458 83 L N -0.796 120.425 121.223 -0.003 0.000 2.599 83 L HA 0.149 4.487 4.340 -0.003 0.000 0.230 83 L C 0.965 177.888 176.870 0.087 0.000 1.141 83 L CA 0.137 55.005 54.840 0.046 0.000 0.877 83 L CB -0.070 42.034 42.059 0.076 0.000 1.009 83 L HN 0.326 nan 8.230 nan 0.000 0.447 84 L N -0.985 120.283 121.223 0.075 0.000 2.857 84 L HA 0.180 4.518 4.340 -0.003 0.000 0.249 84 L C 1.088 178.003 176.870 0.074 0.000 1.172 84 L CA -0.238 54.662 54.840 0.100 0.000 0.980 84 L CB 0.160 42.289 42.059 0.118 0.000 1.299 84 L HN 0.193 nan 8.230 nan 0.000 0.535 85 S N -1.889 113.846 115.700 0.059 0.000 2.645 85 S HA 0.212 4.680 4.470 -0.003 0.000 0.266 85 S C 1.181 175.823 174.600 0.069 0.000 1.258 85 S CA -0.495 57.735 58.200 0.050 0.000 0.990 85 S CB 1.696 64.917 63.200 0.035 0.000 0.967 85 S HN 0.084 nan 8.310 nan 0.000 0.556 86 S N 0.146 115.876 115.700 0.050 0.000 2.453 86 S HA -0.006 4.462 4.470 -0.003 0.000 0.231 86 S C 0.371 175.044 174.600 0.121 0.000 1.005 86 S CA 0.927 59.156 58.200 0.048 0.000 0.949 86 S CB -0.524 62.661 63.200 -0.025 0.000 0.774 86 S HN 0.883 nan 8.310 nan 0.000 0.510 87 D N 0.909 121.364 120.400 0.092 0.000 2.249 87 D HA 0.236 4.874 4.640 -0.003 0.000 0.246 87 D C 1.121 177.446 176.300 0.041 0.000 1.114 87 D CA -0.398 53.660 54.000 0.096 0.000 0.854 87 D CB 0.616 41.457 40.800 0.068 0.000 1.132 87 D HN 0.230 nan 8.370 nan 0.000 0.461 88 I N 0.558 121.107 120.570 -0.034 0.000 3.564 88 I HA -0.003 4.165 4.170 -0.003 0.000 0.294 88 I C 1.255 177.196 176.117 -0.293 0.000 1.289 88 I CA -0.081 61.111 61.300 -0.180 0.000 1.325 88 I CB -0.370 37.436 38.000 -0.324 0.000 1.039 88 I HN 0.233 nan 8.210 nan 0.000 0.474 89 T N 2.264 116.665 114.554 -0.255 0.000 2.592 89 T HA -0.317 4.032 4.350 -0.003 0.000 0.267 89 T C 2.173 176.811 174.700 -0.103 0.000 1.060 89 T CA 2.525 64.532 62.100 -0.156 0.000 1.167 89 T CB -0.429 68.482 68.868 0.071 0.000 0.863 89 T HN 0.662 nan 8.240 nan 0.000 0.431 90 A N 1.062 123.850 122.820 -0.055 0.000 1.883 90 A HA -0.145 4.173 4.320 -0.003 0.000 0.217 90 A C 2.649 180.207 177.584 -0.044 0.000 1.186 90 A CA 2.293 54.311 52.037 -0.031 0.000 0.624 90 A CB -0.988 18.008 19.000 -0.008 0.000 0.822 90 A HN 0.465 nan 8.150 nan 0.000 0.444 91 S N -0.689 114.975 115.700 -0.060 0.000 2.368 91 S HA -0.107 4.361 4.470 -0.003 0.000 0.224 91 S C 1.899 176.436 174.600 -0.105 0.000 1.029 91 S CA 1.343 59.515 58.200 -0.047 0.000 0.988 91 S CB -0.403 62.774 63.200 -0.039 0.000 0.838 91 S HN 0.349 nan 8.310 nan 0.000 0.462 92 V N 3.081 122.873 119.914 -0.203 0.000 2.307 92 V HA -0.160 3.958 4.120 -0.003 0.000 0.245 92 V C 2.075 178.020 176.094 -0.249 0.000 1.045 92 V CA 1.518 63.643 62.300 -0.291 0.000 1.024 92 V CB -0.722 30.866 31.823 -0.392 0.000 0.651 92 V HN 0.449 nan 8.190 nan 0.000 0.449 93 N N -0.563 118.038 118.700 -0.164 0.000 2.223 93 N HA -0.172 4.566 4.740 -0.003 0.000 0.185 93 N C 1.852 177.308 175.510 -0.090 0.000 1.016 93 N CA 1.713 54.688 53.050 -0.125 0.000 0.863 93 N CB -0.740 37.711 38.487 -0.060 0.000 0.983 93 N HN 0.578 nan 8.380 nan 0.000 0.429 94 c N 1.056 119.620 118.600 -0.060 0.000 2.466 94 c HA 0.209 4.777 4.570 -0.003 0.000 0.278 94 c C 2.797 176.827 174.090 -0.101 0.000 1.288 94 c CA 0.877 57.185 56.329 -0.034 0.000 1.722 94 c CB -1.136 41.386 42.510 0.020 0.000 2.017 94 c HN 0.451 nan 8.230 nan 0.000 0.488 95 A N 0.361 123.151 122.820 -0.050 0.000 1.972 95 A HA -0.165 4.153 4.320 -0.003 0.000 0.219 95 A C 2.213 179.827 177.584 0.049 0.000 1.169 95 A CA 1.717 53.817 52.037 0.105 0.000 0.635 95 A CB -0.592 18.488 19.000 0.134 0.000 0.810 95 A HN 0.764 nan 8.150 nan 0.000 0.446 96 K N -0.489 119.823 120.400 -0.146 0.000 2.147 96 K HA -0.146 4.172 4.320 -0.003 0.000 0.205 96 K C 2.138 178.768 176.600 0.050 0.000 1.049 96 K CA 1.534 57.719 56.287 -0.169 0.000 0.936 96 K CB -0.088 32.152 32.500 -0.433 0.000 0.722 96 K HN 0.535 nan 8.250 nan 0.000 0.446 97 K N 1.182 121.562 120.400 -0.032 0.000 2.116 97 K HA -0.030 4.288 4.320 -0.003 0.000 0.203 97 K C 1.980 178.487 176.600 -0.155 0.000 1.052 97 K CA 0.703 56.980 56.287 -0.017 0.000 0.952 97 K CB 0.089 32.604 32.500 0.025 0.000 0.729 97 K HN 0.011 nan 8.250 nan 0.000 0.446 98 I N 0.653 120.962 120.570 -0.436 0.000 2.179 98 I HA -0.246 3.922 4.170 -0.003 0.000 0.242 98 I C 2.282 178.208 176.117 -0.319 0.000 1.088 98 I CA 0.817 61.677 61.300 -0.733 0.000 1.357 98 I CB -0.209 37.123 38.000 -1.112 0.000 1.051 98 I HN 0.032 nan 8.210 nan 0.000 0.409 99 V N 0.145 120.041 119.914 -0.029 0.000 2.720 99 V HA -0.214 3.904 4.120 -0.003 0.000 0.256 99 V C 1.940 178.098 176.094 0.106 0.000 1.082 99 V CA 2.158 64.528 62.300 0.117 0.000 1.101 99 V CB -0.160 31.926 31.823 0.438 0.000 0.693 99 V HN 0.401 nan 8.190 nan 0.000 0.479 100 S N -0.716 115.049 115.700 0.108 0.000 2.597 100 S HA 0.064 4.532 4.470 -0.003 0.000 0.224 100 S C 1.042 175.677 174.600 0.059 0.000 0.955 100 S CA 0.366 58.625 58.200 0.098 0.000 0.933 100 S CB 0.033 63.309 63.200 0.127 0.000 0.788 100 S HN 0.676 nan 8.310 nan 0.000 0.488 101 D N 1.354 121.768 120.400 0.024 0.000 2.319 101 D HA 0.243 4.881 4.640 -0.003 0.000 0.230 101 D C 1.331 177.643 176.300 0.020 0.000 1.094 101 D CA 0.577 54.608 54.000 0.050 0.000 0.856 101 D CB -0.373 40.489 40.800 0.104 0.000 0.915 101 D HN 0.415 nan 8.370 nan 0.000 0.517 102 G N 0.478 109.287 108.800 0.015 0.000 2.159 102 G HA2 -0.238 3.721 3.960 -0.003 0.000 0.227 102 G HA3 -0.238 3.721 3.960 -0.003 0.000 0.227 102 G C 0.751 175.652 174.900 0.002 0.000 0.986 102 G CA -0.009 45.097 45.100 0.009 0.000 0.651 102 G HN 0.371 nan 8.290 nan 0.000 0.523 103 N N 0.242 118.936 118.700 -0.010 0.000 2.116 103 N HA 0.359 5.097 4.740 -0.003 0.000 0.230 103 N C 1.420 176.932 175.510 0.004 0.000 1.326 103 N CA 1.146 54.191 53.050 -0.008 0.000 0.867 103 N CB 1.202 39.661 38.487 -0.047 0.000 1.174 103 N HN 1.409 nan 8.380 nan 0.000 0.506 104 G N 2.131 110.944 108.800 0.021 0.000 2.574 104 G HA2 -0.341 3.617 3.960 -0.003 0.000 0.282 104 G HA3 -0.341 3.617 3.960 -0.003 0.000 0.282 104 G C 0.696 175.447 174.900 -0.248 0.000 1.257 104 G CA 0.345 45.465 45.100 0.033 0.000 0.956 104 G HN 0.213 nan 8.290 nan 0.000 0.560 105 M N 1.488 120.668 119.600 -0.700 0.000 2.659 105 M HA 0.052 4.531 4.480 -0.003 0.000 0.243 105 M C 1.877 177.961 176.300 -0.361 0.000 1.111 105 M CA 0.291 55.037 55.300 -0.924 0.000 1.070 105 M CB -0.328 30.811 32.600 -2.435 0.000 1.525 105 M HN 0.459 nan 8.290 nan 0.000 0.517 106 N N 1.114 119.784 118.700 -0.050 0.000 2.519 106 N HA -0.068 4.670 4.740 -0.003 0.000 0.186 106 N C 1.609 177.162 175.510 0.073 0.000 1.062 106 N CA 0.921 54.104 53.050 0.221 0.000 0.910 106 N CB 0.030 38.625 38.487 0.180 0.000 0.958 106 N HN 0.373 nan 8.380 nan 0.000 0.445 107 A N 0.148 122.886 122.820 -0.137 0.000 2.019 107 A HA -0.099 4.219 4.320 -0.003 0.000 0.219 107 A C 0.649 178.015 177.584 -0.364 0.000 1.164 107 A CA 0.534 52.350 52.037 -0.367 0.000 0.644 107 A CB -0.173 18.357 19.000 -0.782 0.000 0.805 107 A HN 0.279 nan 8.150 nan 0.000 0.449 108 W N -0.140 121.150 121.300 -0.017 0.000 2.283 108 W HA 0.362 5.021 4.660 -0.002 0.000 0.317 108 W C 1.054 177.651 176.519 0.130 0.000 1.042 108 W CA -0.870 56.501 57.345 0.043 0.000 1.348 108 W CB 1.056 30.516 29.460 -0.001 0.000 1.216 108 W HN 0.034 nan 8.180 nan 0.000 0.404 109 V N 4.779 124.839 119.914 0.244 0.000 2.392 109 V HA -0.314 3.804 4.120 -0.003 0.000 0.249 109 V C 2.032 178.217 176.094 0.152 0.000 1.059 109 V CA 3.013 65.415 62.300 0.170 0.000 1.051 109 V CB -0.315 31.570 31.823 0.105 0.000 0.658 109 V HN 0.594 nan 8.190 nan 0.000 0.455 110 A N -1.365 121.563 122.820 0.181 0.000 1.969 110 A HA -0.233 4.086 4.320 -0.003 0.000 0.218 110 A C 1.902 179.542 177.584 0.093 0.000 1.169 110 A CA 1.675 53.776 52.037 0.108 0.000 0.635 110 A CB -0.930 18.162 19.000 0.153 0.000 0.810 110 A HN 0.878 nan 8.150 nan 0.000 0.445 111 W N 0.726 122.046 121.300 0.033 0.000 2.379 111 W HA -0.139 4.519 4.660 -0.003 0.000 0.307 111 W C 2.288 178.789 176.519 -0.031 0.000 1.200 111 W CA 1.788 59.116 57.345 -0.029 0.000 1.297 111 W CB -0.147 29.275 29.460 -0.063 0.000 1.140 111 W HN 0.216 nan 8.180 nan 0.000 0.507 112 R N 0.870 121.398 120.500 0.048 0.000 2.091 112 R HA -0.187 4.151 4.340 -0.003 0.000 0.238 112 R C 1.511 177.650 176.300 -0.269 0.000 1.136 112 R CA 2.012 58.007 56.100 -0.175 0.000 0.959 112 R CB -1.167 29.200 30.300 0.111 0.000 0.856 112 R HN 0.275 nan 8.270 nan 0.000 0.437 113 N N 0.328 118.921 118.700 -0.179 0.000 2.354 113 N HA -0.041 4.697 4.740 -0.003 0.000 0.179 113 N C 1.203 176.537 175.510 -0.294 0.000 1.021 113 N CA 0.913 53.845 53.050 -0.197 0.000 0.887 113 N CB 0.068 38.471 38.487 -0.140 0.000 0.974 113 N HN 0.296 nan 8.380 nan 0.000 0.437 114 R N -1.430 118.837 120.500 -0.388 0.000 2.521 114 R HA 0.313 4.651 4.340 -0.003 0.000 0.289 114 R C 0.776 176.864 176.300 -0.353 0.000 0.936 114 R CA 0.030 55.828 56.100 -0.504 0.000 1.089 114 R CB 0.562 30.204 30.300 -1.096 0.000 1.348 114 R HN 0.165 nan 8.270 nan 0.000 0.536 115 c N 0.181 118.515 118.600 -0.443 0.000 2.735 115 c HA 0.195 4.763 4.570 -0.003 0.000 0.444 115 c C 1.005 174.753 174.090 -0.570 0.000 1.331 115 c CA -0.544 55.542 56.329 -0.405 0.000 2.225 115 c CB 0.088 42.327 42.510 -0.453 0.000 2.917 115 c HN 0.232 nan 8.230 nan 0.000 0.567 116 K N 1.477 121.247 120.400 -1.050 0.000 2.491 116 K HA 0.298 4.616 4.320 -0.003 0.000 0.279 116 K C 1.225 177.616 176.600 -0.348 0.000 1.026 116 K CA 1.291 57.050 56.287 -0.881 0.000 1.070 116 K CB -0.207 31.700 32.500 -0.987 0.000 0.887 116 K HN 0.660 nan 8.250 nan 0.000 0.481 117 G N 2.499 111.200 108.800 -0.166 0.000 2.184 117 G HA2 -0.320 3.639 3.960 -0.003 0.000 0.264 117 G HA3 -0.320 3.639 3.960 -0.003 0.000 0.264 117 G C 0.226 175.101 174.900 -0.042 0.000 0.975 117 G CA 0.814 45.871 45.100 -0.072 0.000 0.642 117 G HN 0.841 nan 8.290 nan 0.000 0.536 118 T N -2.298 112.232 114.554 -0.039 0.000 2.897 118 T HA 0.528 4.876 4.350 -0.003 0.000 0.278 118 T C 0.050 174.790 174.700 0.067 0.000 0.981 118 T CA 0.259 62.370 62.100 0.017 0.000 0.973 118 T CB 1.886 70.781 68.868 0.046 0.000 1.092 118 T HN 0.108 nan 8.240 nan 0.000 0.543 119 D N 1.172 121.616 120.400 0.072 0.000 2.551 119 D HA 0.109 4.747 4.640 -0.003 0.000 0.223 119 D C 1.573 177.954 176.300 0.136 0.000 1.144 119 D CA -0.488 53.557 54.000 0.075 0.000 1.025 119 D CB -0.508 40.310 40.800 0.030 0.000 1.085 119 D HN 0.509 nan 8.370 nan 0.000 0.506 120 V N 0.937 120.978 119.914 0.211 0.000 3.026 120 V HA -0.189 3.929 4.120 -0.003 0.000 0.265 120 V C 1.977 178.265 176.094 0.322 0.000 1.121 120 V CA 1.121 63.646 62.300 0.376 0.000 1.142 120 V CB -0.817 31.206 31.823 0.334 0.000 0.730 120 V HN 0.428 nan 8.190 nan 0.000 0.503 121 Q N 0.514 120.419 119.800 0.174 0.000 2.226 121 Q HA -0.120 4.218 4.340 -0.003 0.000 0.204 121 Q C 2.309 178.353 176.000 0.074 0.000 0.975 121 Q CA 1.553 57.431 55.803 0.125 0.000 0.866 121 Q CB -0.271 28.513 28.738 0.077 0.000 0.915 121 Q HN 0.789 nan 8.270 nan 0.000 0.440 122 A N -0.250 122.561 122.820 -0.014 0.000 1.978 122 A HA -0.184 4.134 4.320 -0.003 0.000 0.220 122 A C 1.284 178.735 177.584 -0.220 0.000 1.170 122 A CA 1.042 52.975 52.037 -0.173 0.000 0.636 122 A CB -1.016 17.788 19.000 -0.327 0.000 0.810 122 A HN 0.609 nan 8.150 nan 0.000 0.448 123 W N -1.553 119.792 121.300 0.075 0.000 2.721 123 W HA 0.108 4.767 4.660 -0.002 0.000 0.245 123 W C 1.247 177.806 176.519 0.067 0.000 1.276 123 W CA 0.148 57.544 57.345 0.085 0.000 1.342 123 W CB -0.076 29.449 29.460 0.109 0.000 1.135 123 W HN 0.246 nan 8.180 nan 0.000 0.654 124 I N 0.236 120.920 120.570 0.191 0.000 4.018 124 I HA 0.084 4.252 4.170 -0.003 0.000 0.337 124 I C 1.348 177.504 176.117 0.065 0.000 1.327 124 I CA -0.470 60.907 61.300 0.129 0.000 1.100 124 I CB -0.500 37.575 38.000 0.126 0.000 1.025 124 I HN -0.188 nan 8.210 nan 0.000 0.396 125 R N 0.278 120.796 120.500 0.031 0.000 2.623 125 R HA 0.375 4.713 4.340 -0.003 0.000 0.271 125 R C 1.140 177.446 176.300 0.011 0.000 1.043 125 R CA 0.798 56.900 56.100 0.003 0.000 1.083 125 R CB -0.013 30.265 30.300 -0.037 0.000 0.974 125 R HN 0.212 nan 8.270 nan 0.000 0.436 126 G N 1.719 110.524 108.800 0.008 0.000 2.212 126 G HA2 -0.339 3.619 3.960 -0.003 0.000 0.266 126 G HA3 -0.339 3.619 3.960 -0.003 0.000 0.266 126 G C 0.038 174.947 174.900 0.015 0.000 0.978 126 G CA 0.277 45.383 45.100 0.010 0.000 0.632 126 G HN 0.758 nan 8.290 nan 0.000 0.537 127 C N 1.177 120.490 119.300 0.021 0.000 2.514 127 C HA 0.597 5.055 4.460 -0.003 0.000 0.392 127 C C 0.958 175.959 174.990 0.018 0.000 1.294 127 C CA -0.675 58.356 59.018 0.021 0.000 1.957 127 C CB 0.440 28.197 27.740 0.028 0.000 2.541 127 C HN 0.467 nan 8.230 nan 0.000 0.569 128 R N 3.229 123.737 120.500 0.014 0.000 3.171 128 R HA 0.477 4.815 4.340 -0.003 0.000 0.241 128 R C -0.254 176.053 176.300 0.012 0.000 1.421 128 R CA 0.152 56.259 56.100 0.012 0.000 1.444 128 R CB -0.510 29.796 30.300 0.009 0.000 1.247 128 R HN 0.642 nan 8.270 nan 0.000 0.636 129 L N 0.000 121.232 121.223 0.015 0.000 2.949 129 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 129 L CA 0.000 54.848 54.840 0.014 0.000 0.813 129 L CB 0.000 42.072 42.059 0.021 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502