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 1s89_1_B DATA FIRST_RESID 1 DATA SEQUENCE MELTTRTLPA RKHIALVAHD HCKQMLMSWV ERHQPLLEQH VLYATGTTGN DATA SEQUENCE LISRATGMNV NAMLSGPMGG DQQVGALISE GKIDVLIFFW DPLNAVPNDP DATA SEQUENCE DVKALLRLAT VWNIPVATNV ATADFIIQSP HFNDAVDILI PDYQRYLADR DATA SEQUENCE LK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.307 55.300 0.011 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 E N 4.325 124.533 120.200 0.013 0.000 2.392 2 E HA 0.556 4.906 4.350 -0.000 0.000 0.264 2 E C -1.506 175.100 176.600 0.010 0.000 1.024 2 E CA 0.084 56.491 56.400 0.012 0.000 0.903 2 E CB 0.671 30.381 29.700 0.018 0.000 0.963 2 E HN 0.655 nan 8.360 nan 0.000 0.432 3 L N 1.446 122.674 121.223 0.009 0.000 2.319 3 L HA 0.817 5.157 4.340 -0.000 0.000 0.267 3 L C 0.612 177.500 176.870 0.030 0.000 1.011 3 L CA -0.774 54.073 54.840 0.011 0.000 0.818 3 L CB 2.498 44.558 42.059 0.002 0.000 1.316 3 L HN 0.737 nan 8.230 nan 0.000 0.432 4 T N -0.813 113.768 114.554 0.045 0.000 2.626 4 T HA 0.674 5.024 4.350 -0.000 0.000 0.279 4 T C -0.793 173.942 174.700 0.058 0.000 0.983 4 T CA -0.069 62.063 62.100 0.054 0.000 1.059 4 T CB 1.940 70.851 68.868 0.072 0.000 1.396 4 T HN 0.808 nan 8.240 nan 0.000 0.519 5 T N -0.416 114.172 114.554 0.058 0.000 2.916 5 T HA 0.796 5.146 4.350 -0.000 0.000 0.292 5 T C -0.847 173.888 174.700 0.058 0.000 1.064 5 T CA -0.928 61.206 62.100 0.056 0.000 1.011 5 T CB 1.892 70.783 68.868 0.039 0.000 1.152 5 T HN 0.785 nan 8.240 nan 0.000 0.510 6 R N 0.051 120.583 120.500 0.054 0.000 2.698 6 R HA 0.587 4.927 4.340 -0.000 0.000 0.275 6 R C -1.449 174.867 176.300 0.027 0.000 1.001 6 R CA -0.529 55.595 56.100 0.040 0.000 0.896 6 R CB 2.169 32.499 30.300 0.050 0.000 1.218 6 R HN 0.800 nan 8.270 nan 0.000 0.462 7 T N 4.852 119.413 114.554 0.013 0.000 2.749 7 T HA 0.348 4.697 4.350 -0.000 0.000 0.287 7 T C -0.061 174.642 174.700 0.005 0.000 0.970 7 T CA -0.543 61.560 62.100 0.005 0.000 0.980 7 T CB 0.589 69.457 68.868 -0.001 0.000 0.924 7 T HN 0.308 nan 8.240 nan 0.000 0.456 8 L N 6.758 127.984 121.223 0.004 0.000 2.313 8 L HA 0.305 4.645 4.340 -0.000 0.000 0.282 8 L C -1.659 175.210 176.870 -0.002 0.000 1.092 8 L CA -2.002 52.841 54.840 0.004 0.000 0.831 8 L CB 0.319 42.374 42.059 -0.006 0.000 1.159 8 L HN 0.323 nan 8.230 nan 0.000 0.442 9 P HA 0.004 nan 4.420 nan 0.000 0.271 9 P C 0.296 177.586 177.300 -0.016 0.000 1.233 9 P CA -0.225 62.884 63.100 0.014 0.000 0.789 9 P CB 1.080 32.816 31.700 0.061 0.000 0.951 10 A N 3.062 125.868 122.820 -0.023 0.000 1.908 10 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 10 A C 1.375 178.941 177.584 -0.030 0.000 1.181 10 A CA 1.279 53.298 52.037 -0.030 0.000 0.627 10 A CB -0.679 18.301 19.000 -0.033 0.000 0.818 10 A HN 0.504 nan 8.150 nan 0.000 0.445 11 R N 1.262 121.728 120.500 -0.056 0.000 2.296 11 R HA 0.179 4.519 4.340 -0.000 0.000 0.327 11 R C -0.673 175.605 176.300 -0.037 0.000 1.137 11 R CA -0.430 55.623 56.100 -0.078 0.000 1.020 11 R CB 0.558 30.766 30.300 -0.153 0.000 1.110 11 R HN 0.259 nan 8.270 nan 0.000 0.499 12 K N 2.168 122.650 120.400 0.137 0.000 2.414 12 K HA 0.027 4.347 4.320 -0.000 0.000 0.272 12 K C -0.108 176.442 176.600 -0.084 0.000 0.993 12 K CA 0.081 56.334 56.287 -0.057 0.000 0.964 12 K CB 0.514 32.818 32.500 -0.327 0.000 0.925 12 K HN 0.461 nan 8.250 nan 0.000 0.487 13 H N 1.565 120.675 119.070 0.067 0.000 2.741 13 H HA 0.305 4.861 4.556 -0.000 0.000 0.282 13 H C -0.209 175.178 175.328 0.099 0.000 1.122 13 H CA -0.207 55.937 56.048 0.159 0.000 1.293 13 H CB 0.039 29.818 29.762 0.029 0.000 1.415 13 H HN 0.287 nan 8.280 nan 0.000 0.472 14 I N 2.388 123.118 120.570 0.266 0.000 2.336 14 I HA 0.443 4.613 4.170 -0.000 0.000 0.292 14 I C 0.203 176.458 176.117 0.231 0.000 0.991 14 I CA -0.834 60.586 61.300 0.200 0.000 1.227 14 I CB 1.440 39.557 38.000 0.196 0.000 1.366 14 I HN 0.548 nan 8.210 nan 0.000 0.466 15 A N 7.906 130.793 122.820 0.113 0.000 2.292 15 A HA 0.817 5.137 4.320 -0.000 0.000 0.319 15 A C -0.657 176.944 177.584 0.027 0.000 1.206 15 A CA -0.459 51.623 52.037 0.076 0.000 0.835 15 A CB 0.552 19.535 19.000 -0.029 0.000 1.164 15 A HN 0.718 nan 8.150 nan 0.000 0.505 16 L N 3.386 124.623 121.223 0.023 0.000 2.319 16 L HA 0.595 4.935 4.340 -0.000 0.000 0.281 16 L C -0.982 175.851 176.870 -0.061 0.000 1.005 16 L CA -0.677 54.145 54.840 -0.030 0.000 0.828 16 L CB 1.674 43.747 42.059 0.023 0.000 1.227 16 L HN 0.434 nan 8.230 nan 0.000 0.415 17 V N 1.851 121.703 119.914 -0.103 0.000 2.789 17 V HA 0.920 5.040 4.120 -0.000 0.000 0.311 17 V C -0.339 175.841 176.094 0.143 0.000 1.073 17 V CA -0.582 61.662 62.300 -0.093 0.000 0.921 17 V CB 1.879 33.393 31.823 -0.516 0.000 1.009 17 V HN 0.823 nan 8.190 nan 0.000 0.426 18 A N 2.025 124.971 122.820 0.210 0.000 2.517 18 A HA 0.728 5.048 4.320 -0.000 0.000 0.297 18 A C -0.960 176.845 177.584 0.368 0.000 1.050 18 A CA -0.589 51.632 52.037 0.306 0.000 0.694 18 A CB 0.990 20.119 19.000 0.214 0.000 1.277 18 A HN 0.964 nan 8.150 nan 0.000 0.400 19 H N 0.713 119.973 119.070 0.317 0.000 2.607 19 H HA 0.083 4.639 4.556 -0.000 0.000 0.367 19 H C 0.299 175.711 175.328 0.140 0.000 1.181 19 H CA -0.600 55.586 56.048 0.231 0.000 1.402 19 H CB 1.028 30.934 29.762 0.239 0.000 1.474 19 H HN 0.779 nan 8.280 nan 0.000 0.596 20 D N 0.583 121.085 120.400 0.170 0.000 2.126 20 D HA -0.199 4.440 4.640 -0.000 0.000 0.190 20 D C 1.532 177.813 176.300 -0.031 0.000 1.001 20 D CA 1.563 55.565 54.000 0.003 0.000 0.841 20 D CB -0.216 40.495 40.800 -0.149 0.000 0.949 20 D HN 0.607 nan 8.370 nan 0.000 0.446 21 H N -1.072 118.064 119.070 0.111 0.000 2.567 21 H HA 0.056 4.611 4.556 -0.000 0.000 0.276 21 H C 1.347 176.720 175.328 0.074 0.000 1.016 21 H CA 0.364 56.456 56.048 0.074 0.000 1.186 21 H CB 0.034 29.825 29.762 0.048 0.000 1.351 21 H HN 0.233 nan 8.280 nan 0.000 0.605 22 C N -0.711 118.709 119.300 0.200 0.000 3.392 22 C HA 0.131 4.591 4.460 -0.000 0.000 0.301 22 C C 2.278 177.393 174.990 0.209 0.000 1.354 22 C CA -0.577 58.550 59.018 0.182 0.000 1.732 22 C CB 0.353 28.214 27.740 0.201 0.000 2.269 22 C HN 0.430 nan 8.230 nan 0.000 0.673 23 K N 1.308 121.810 120.400 0.169 0.000 2.103 23 K HA -0.202 4.118 4.320 -0.000 0.000 0.207 23 K C 2.543 179.229 176.600 0.143 0.000 1.048 23 K CA 2.065 58.442 56.287 0.150 0.000 0.930 23 K CB -0.156 32.407 32.500 0.105 0.000 0.716 23 K HN 0.632 nan 8.250 nan 0.000 0.444 24 Q N 1.046 120.919 119.800 0.123 0.000 2.119 24 Q HA -0.074 4.266 4.340 -0.000 0.000 0.201 24 Q C 1.778 177.865 176.000 0.145 0.000 0.972 24 Q CA 1.722 57.591 55.803 0.111 0.000 0.847 24 Q CB -0.594 28.194 28.738 0.084 0.000 0.903 24 Q HN 0.424 nan 8.270 nan 0.000 0.433 25 M N -0.483 119.214 119.600 0.162 0.000 2.159 25 M HA -0.061 4.419 4.480 -0.000 0.000 0.263 25 M C 2.201 178.716 176.300 0.357 0.000 1.063 25 M CA 1.811 57.226 55.300 0.192 0.000 1.110 25 M CB 0.017 32.677 32.600 0.101 0.000 1.374 25 M HN 0.488 nan 8.290 nan 0.000 0.411 26 L N 0.458 121.914 121.223 0.387 0.000 2.095 26 L HA -0.129 4.210 4.340 -0.000 0.000 0.204 26 L C 2.129 179.180 176.870 0.302 0.000 1.080 26 L CA 1.497 56.553 54.840 0.359 0.000 0.759 26 L CB -0.555 41.601 42.059 0.161 0.000 0.914 26 L HN 0.259 nan 8.230 nan 0.000 0.439 27 M N -0.637 119.090 119.600 0.212 0.000 2.073 27 M HA -0.230 4.250 4.480 -0.000 0.000 0.258 27 M C 2.637 179.034 176.300 0.162 0.000 1.070 27 M CA 2.087 57.482 55.300 0.159 0.000 1.103 27 M CB -1.828 30.839 32.600 0.112 0.000 1.321 27 M HN 0.508 nan 8.290 nan 0.000 0.405 28 S N -0.964 114.839 115.700 0.172 0.000 2.382 28 S HA -0.205 4.264 4.470 -0.000 0.000 0.228 28 S C 1.757 176.454 174.600 0.162 0.000 1.027 28 S CA 1.367 59.648 58.200 0.135 0.000 0.991 28 S CB -0.449 62.827 63.200 0.127 0.000 0.823 28 S HN 0.592 nan 8.310 nan 0.000 0.469 29 W N 1.561 122.923 121.300 0.103 0.000 2.388 29 W HA -0.049 4.611 4.660 -0.000 0.000 0.294 29 W C 1.948 178.537 176.519 0.117 0.000 1.212 29 W CA 1.297 58.724 57.345 0.138 0.000 1.271 29 W CB -0.435 29.191 29.460 0.277 0.000 1.126 29 W HN 0.110 nan 8.180 nan 0.000 0.535 30 V N 0.764 120.836 119.914 0.263 0.000 2.358 30 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 30 V C 2.074 178.137 176.094 -0.051 0.000 1.047 30 V CA 2.298 64.654 62.300 0.093 0.000 1.035 30 V CB -0.822 31.108 31.823 0.178 0.000 0.658 30 V HN 0.180 nan 8.190 nan 0.000 0.452 31 E N 0.088 120.268 120.200 -0.032 0.000 2.072 31 E HA -0.239 4.111 4.350 -0.000 0.000 0.191 31 E C 2.399 178.906 176.600 -0.154 0.000 0.985 31 E CA 1.141 57.503 56.400 -0.064 0.000 0.801 31 E CB -0.198 29.484 29.700 -0.030 0.000 0.750 31 E HN 0.475 nan 8.360 nan 0.000 0.452 32 R N 0.458 120.800 120.500 -0.263 0.000 2.120 32 R HA -0.123 4.217 4.340 -0.000 0.000 0.234 32 R C 1.154 177.108 176.300 -0.576 0.000 1.123 32 R CA 1.223 57.062 56.100 -0.434 0.000 0.975 32 R CB 0.102 30.055 30.300 -0.578 0.000 0.866 32 R HN 0.236 nan 8.270 nan 0.000 0.446 33 H N -0.533 118.321 119.070 -0.359 0.000 2.528 33 H HA 0.057 4.613 4.556 -0.000 0.000 0.282 33 H C 0.971 176.156 175.328 -0.237 0.000 1.097 33 H CA -0.094 55.728 56.048 -0.376 0.000 1.121 33 H CB 0.657 30.006 29.762 -0.689 0.000 1.590 33 H HN 0.402 nan 8.280 nan 0.000 0.553 34 Q N 1.544 121.293 119.800 -0.086 0.000 2.112 34 Q HA -0.105 4.235 4.340 -0.000 0.000 0.206 34 Q C -0.904 175.092 176.000 -0.008 0.000 0.987 34 Q CA 1.597 57.379 55.803 -0.035 0.000 0.858 34 Q CB -0.291 28.426 28.738 -0.036 0.000 0.905 34 Q HN 0.275 nan 8.270 nan 0.000 0.420 35 P HA -0.169 nan 4.420 nan 0.000 0.218 35 P C 1.011 178.327 177.300 0.026 0.000 1.148 35 P CA 0.931 64.030 63.100 -0.000 0.000 0.822 35 P CB 0.004 31.698 31.700 -0.010 0.000 0.784 36 L N -1.369 119.877 121.223 0.040 0.000 2.168 36 L HA 0.047 4.386 4.340 -0.000 0.000 0.203 36 L C 2.023 179.017 176.870 0.206 0.000 1.078 36 L CA 1.492 56.392 54.840 0.099 0.000 0.780 36 L CB -1.320 40.764 42.059 0.042 0.000 0.939 36 L HN -0.142 nan 8.230 nan 0.000 0.451 37 L N -0.464 120.842 121.223 0.138 0.000 2.191 37 L HA -0.177 4.163 4.340 -0.000 0.000 0.212 37 L C 2.282 179.252 176.870 0.168 0.000 1.103 37 L CA 1.083 56.039 54.840 0.194 0.000 0.769 37 L CB -0.611 41.505 42.059 0.094 0.000 0.908 37 L HN 0.360 nan 8.230 nan 0.000 0.438 38 E N 0.035 120.286 120.200 0.085 0.000 2.265 38 E HA -0.232 4.118 4.350 -0.000 0.000 0.196 38 E C 1.877 178.479 176.600 0.004 0.000 0.996 38 E CA 0.767 57.189 56.400 0.036 0.000 0.832 38 E CB -0.055 29.651 29.700 0.011 0.000 0.756 38 E HN 0.626 nan 8.360 nan 0.000 0.491 39 Q N -0.392 119.401 119.800 -0.011 0.000 2.451 39 Q HA 0.029 4.368 4.340 -0.000 0.000 0.206 39 Q C 0.510 176.290 176.000 -0.366 0.000 0.947 39 Q CA 0.439 56.134 55.803 -0.181 0.000 0.937 39 Q CB 0.322 28.918 28.738 -0.235 0.000 1.025 39 Q HN 0.336 nan 8.270 nan 0.000 0.511 40 H N -0.991 118.087 119.070 0.013 0.000 2.771 40 H HA 0.388 4.944 4.556 -0.000 0.000 0.344 40 H C -0.652 174.649 175.328 -0.045 0.000 1.260 40 H CA -0.939 55.096 56.048 -0.021 0.000 1.276 40 H CB 1.489 31.274 29.762 0.038 0.000 1.881 40 H HN -0.201 nan 8.280 nan 0.000 0.615 41 V N 2.935 122.882 119.914 0.054 0.000 2.350 41 V HA 0.192 4.312 4.120 -0.000 0.000 0.276 41 V C 0.267 176.399 176.094 0.064 0.000 1.028 41 V CA -0.486 61.802 62.300 -0.020 0.000 0.860 41 V CB 0.620 32.384 31.823 -0.099 0.000 0.990 41 V HN 0.297 nan 8.190 nan 0.000 0.453 42 L N 5.837 127.034 121.223 -0.044 0.000 2.307 42 L HA 0.612 4.952 4.340 -0.000 0.000 0.282 42 L C -0.872 175.886 176.870 -0.185 0.000 1.051 42 L CA -0.457 54.389 54.840 0.009 0.000 0.804 42 L CB 0.914 42.990 42.059 0.029 0.000 1.197 42 L HN 0.501 nan 8.230 nan 0.000 0.431 43 Y N 1.168 121.494 120.300 0.043 0.000 2.576 43 Y HA 0.836 5.386 4.550 -0.000 0.000 0.346 43 Y C 0.075 175.977 175.900 0.004 0.000 1.018 43 Y CA -0.800 57.313 58.100 0.022 0.000 1.050 43 Y CB 2.300 40.771 38.460 0.019 0.000 1.280 43 Y HN 0.660 nan 8.280 nan 0.000 0.474 44 A N 0.002 122.907 122.820 0.142 0.000 2.586 44 A HA 0.658 4.977 4.320 -0.000 0.000 0.291 44 A C -0.769 176.835 177.584 0.034 0.000 1.062 44 A CA -0.690 51.383 52.037 0.060 0.000 0.666 44 A CB 0.445 19.471 19.000 0.043 0.000 1.281 44 A HN 0.717 nan 8.150 nan 0.000 0.421 45 T N -0.542 114.012 114.554 -0.001 0.000 2.828 45 T HA 0.482 4.832 4.350 -0.000 0.000 0.290 45 T C 1.626 176.337 174.700 0.018 0.000 1.019 45 T CA 0.240 62.339 62.100 -0.002 0.000 1.031 45 T CB 0.915 69.770 68.868 -0.021 0.000 1.001 45 T HN 1.930 nan 8.240 nan 0.000 0.531 46 G N 1.513 110.324 108.800 0.018 0.000 2.766 46 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.222 46 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.222 46 G C 1.454 176.369 174.900 0.025 0.000 1.225 46 G CA 1.857 46.969 45.100 0.021 0.000 0.784 46 G HN 0.817 nan 8.290 nan 0.000 0.631 47 T N 0.478 115.052 114.554 0.032 0.000 2.643 47 T HA -0.116 4.234 4.350 -0.000 0.000 0.264 47 T C 2.543 177.267 174.700 0.040 0.000 1.045 47 T CA 2.043 64.165 62.100 0.035 0.000 1.155 47 T CB -0.991 67.902 68.868 0.042 0.000 0.863 47 T HN 0.329 nan 8.240 nan 0.000 0.420 48 T N 1.413 115.997 114.554 0.050 0.000 2.653 48 T HA -0.152 4.198 4.350 -0.000 0.000 0.268 48 T C 2.212 176.937 174.700 0.042 0.000 1.035 48 T CA 1.594 63.726 62.100 0.053 0.000 1.154 48 T CB -1.084 67.815 68.868 0.053 0.000 0.862 48 T HN 0.562 nan 8.240 nan 0.000 0.441 49 G N 2.124 110.944 108.800 0.033 0.000 2.480 49 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.216 49 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.216 49 G C 1.627 176.540 174.900 0.022 0.000 1.200 49 G CA 0.795 45.911 45.100 0.027 0.000 0.782 49 G HN 0.443 nan 8.290 nan 0.000 0.554 50 N N 0.547 119.260 118.700 0.020 0.000 2.166 50 N HA -0.036 4.704 4.740 -0.000 0.000 0.186 50 N C 2.340 177.863 175.510 0.021 0.000 1.019 50 N CA 0.748 53.808 53.050 0.017 0.000 0.856 50 N CB -0.281 38.215 38.487 0.015 0.000 0.993 50 N HN 0.281 nan 8.380 nan 0.000 0.426 51 L N 0.835 122.075 121.223 0.028 0.000 2.083 51 L HA -0.112 4.228 4.340 -0.000 0.000 0.209 51 L C 2.220 179.111 176.870 0.035 0.000 1.083 51 L CA 0.858 55.718 54.840 0.032 0.000 0.752 51 L CB -0.306 41.778 42.059 0.041 0.000 0.899 51 L HN 0.118 nan 8.230 nan 0.000 0.433 52 I N -0.587 120.005 120.570 0.038 0.000 2.162 52 I HA -0.255 3.915 4.170 -0.000 0.000 0.238 52 I C 2.814 178.947 176.117 0.027 0.000 1.076 52 I CA 1.413 62.737 61.300 0.040 0.000 1.353 52 I CB -0.342 37.688 38.000 0.049 0.000 1.063 52 I HN 0.307 nan 8.210 nan 0.000 0.408 53 S N 1.251 116.962 115.700 0.019 0.000 2.387 53 S HA -0.239 4.231 4.470 -0.000 0.000 0.230 53 S C 2.105 176.710 174.600 0.009 0.000 1.035 53 S CA 1.149 59.354 58.200 0.009 0.000 1.014 53 S CB -0.588 62.612 63.200 0.001 0.000 0.836 53 S HN 0.369 nan 8.310 nan 0.000 0.466 54 R N 1.366 121.873 120.500 0.012 0.000 2.075 54 R HA 0.148 4.488 4.340 -0.000 0.000 0.232 54 R C 2.701 179.008 176.300 0.012 0.000 1.126 54 R CA 1.293 57.399 56.100 0.011 0.000 0.963 54 R CB -0.662 29.646 30.300 0.012 0.000 0.858 54 R HN 0.582 nan 8.270 nan 0.000 0.435 55 A N 0.170 123.000 122.820 0.017 0.000 2.119 55 A HA -0.070 4.249 4.320 -0.000 0.000 0.216 55 A C 1.875 179.467 177.584 0.013 0.000 1.152 55 A CA 1.549 53.596 52.037 0.017 0.000 0.708 55 A CB -0.130 18.885 19.000 0.025 0.000 0.805 55 A HN 0.489 nan 8.150 nan 0.000 0.460 56 T N -6.882 107.679 114.554 0.012 0.000 2.954 56 T HA 0.427 4.777 4.350 -0.000 0.000 0.252 56 T C 1.455 176.157 174.700 0.003 0.000 0.983 56 T CA 1.111 63.216 62.100 0.008 0.000 0.941 56 T CB 0.311 69.186 68.868 0.012 0.000 1.141 56 T HN 1.597 nan 8.240 nan 0.000 0.500 57 G N 1.835 110.637 108.800 0.003 0.000 2.176 57 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.253 57 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.253 57 G C 0.098 174.996 174.900 -0.004 0.000 0.979 57 G CA 0.269 45.368 45.100 -0.001 0.000 0.641 57 G HN 0.588 nan 8.290 nan 0.000 0.530 58 M N 0.818 120.418 119.600 -0.000 0.000 2.240 58 M HA 0.247 4.727 4.480 -0.000 0.000 0.333 58 M C 0.175 176.468 176.300 -0.012 0.000 1.110 58 M CA -0.188 55.110 55.300 -0.003 0.000 1.173 58 M CB 0.243 32.847 32.600 0.008 0.000 1.458 58 M HN 0.078 nan 8.290 nan 0.000 0.458 59 N N 1.687 120.373 118.700 -0.024 0.000 2.422 59 N HA 0.339 5.079 4.740 -0.000 0.000 0.264 59 N C -1.290 174.183 175.510 -0.061 0.000 1.063 59 N CA -0.110 52.915 53.050 -0.042 0.000 0.959 59 N CB 1.196 39.652 38.487 -0.051 0.000 1.087 59 N HN 0.284 nan 8.380 nan 0.000 0.483 60 V N 2.622 122.499 119.914 -0.062 0.000 2.531 60 V HA 0.241 4.361 4.120 -0.000 0.000 0.301 60 V C 0.004 176.033 176.094 -0.109 0.000 1.034 60 V CA -1.086 61.166 62.300 -0.080 0.000 0.865 60 V CB 1.726 33.534 31.823 -0.025 0.000 0.995 60 V HN 0.505 nan 8.190 nan 0.000 0.424 61 N N 3.963 122.535 118.700 -0.214 0.000 2.421 61 N HA 0.319 5.059 4.740 -0.000 0.000 0.260 61 N C 0.159 175.650 175.510 -0.031 0.000 1.173 61 N CA 0.062 53.005 53.050 -0.179 0.000 0.960 61 N CB 1.552 39.795 38.487 -0.405 0.000 1.273 61 N HN 0.863 nan 8.380 nan 0.000 0.497 62 A N 3.807 126.622 122.820 -0.008 0.000 2.362 62 A HA 0.412 4.732 4.320 -0.000 0.000 0.276 62 A C 0.766 178.369 177.584 0.031 0.000 1.153 62 A CA -0.391 51.658 52.037 0.019 0.000 0.813 62 A CB 0.538 19.544 19.000 0.010 0.000 1.081 62 A HN 0.466 nan 8.150 nan 0.000 0.507 63 M N 1.590 121.213 119.600 0.039 0.000 2.278 63 M HA 0.428 4.908 4.480 -0.000 0.000 0.227 63 M C 0.436 176.746 176.300 0.016 0.000 1.138 63 M CA -0.456 54.862 55.300 0.030 0.000 1.014 63 M CB -0.423 32.192 32.600 0.025 0.000 1.289 63 M HN 0.541 nan 8.290 nan 0.000 0.567 64 L N 0.223 121.452 121.223 0.010 0.000 2.472 64 L HA 0.120 4.460 4.340 -0.000 0.000 0.260 64 L C 0.945 177.821 176.870 0.010 0.000 1.209 64 L CA -0.164 54.681 54.840 0.009 0.000 0.817 64 L CB 0.514 42.577 42.059 0.006 0.000 1.106 64 L HN 0.663 nan 8.230 nan 0.000 0.479 65 S N 0.415 116.124 115.700 0.015 0.000 2.568 65 S HA 0.101 4.571 4.470 -0.000 0.000 0.282 65 S C 1.240 175.855 174.600 0.025 0.000 1.338 65 S CA 0.074 58.287 58.200 0.023 0.000 1.045 65 S CB 1.211 64.425 63.200 0.025 0.000 0.873 65 S HN 0.750 nan 8.310 nan 0.000 0.516 66 G N 4.915 113.739 108.800 0.039 0.000 2.586 66 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.218 66 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.218 66 G C -1.085 173.844 174.900 0.049 0.000 1.216 66 G CA 1.179 46.309 45.100 0.049 0.000 0.786 66 G HN 0.659 nan 8.290 nan 0.000 0.583 67 P HA -0.062 nan 4.420 nan 0.000 0.217 67 P C 1.845 179.160 177.300 0.025 0.000 1.148 67 P CA 1.201 64.324 63.100 0.037 0.000 0.828 67 P CB 0.034 31.750 31.700 0.028 0.000 0.783 68 M N -2.730 116.883 119.600 0.021 0.000 2.495 68 M HA 0.311 4.791 4.480 -0.000 0.000 0.237 68 M C 1.247 177.553 176.300 0.011 0.000 1.131 68 M CA 0.795 56.104 55.300 0.014 0.000 1.032 68 M CB -0.696 31.912 32.600 0.013 0.000 1.513 68 M HN 0.149 nan 8.290 nan 0.000 0.488 69 G N -0.992 107.815 108.800 0.011 0.000 2.318 69 G HA2 -0.149 3.810 3.960 -0.000 0.000 0.172 69 G HA3 -0.149 3.810 3.960 -0.000 0.000 0.172 69 G C 1.007 175.904 174.900 -0.006 0.000 1.002 69 G CA 0.006 45.108 45.100 0.003 0.000 0.697 69 G HN 0.453 nan 8.290 nan 0.000 0.483 70 G N 0.965 109.762 108.800 -0.005 0.000 2.440 70 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.218 70 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.218 70 G C 1.244 176.115 174.900 -0.049 0.000 1.154 70 G CA 1.844 46.932 45.100 -0.020 0.000 0.767 70 G HN 0.435 nan 8.290 nan 0.000 0.552 71 D N 0.374 120.744 120.400 -0.049 0.000 2.117 71 D HA -0.090 4.550 4.640 -0.000 0.000 0.197 71 D C 2.607 178.867 176.300 -0.066 0.000 0.987 71 D CA 0.929 54.877 54.000 -0.086 0.000 0.829 71 D CB -0.227 40.550 40.800 -0.038 0.000 0.961 71 D HN 0.414 nan 8.370 nan 0.000 0.460 72 Q N 0.106 119.884 119.800 -0.036 0.000 2.230 72 Q HA -0.067 4.272 4.340 -0.000 0.000 0.202 72 Q C 2.193 178.165 176.000 -0.046 0.000 0.963 72 Q CA 0.608 56.392 55.803 -0.031 0.000 0.866 72 Q CB 0.045 28.774 28.738 -0.015 0.000 0.931 72 Q HN 0.406 nan 8.270 nan 0.000 0.452 73 Q N -0.184 119.588 119.800 -0.047 0.000 2.079 73 Q HA -0.132 4.208 4.340 -0.000 0.000 0.200 73 Q C 2.208 178.160 176.000 -0.080 0.000 0.974 73 Q CA 1.374 57.145 55.803 -0.053 0.000 0.840 73 Q CB 0.073 28.789 28.738 -0.036 0.000 0.898 73 Q HN 0.204 nan 8.270 nan 0.000 0.430 74 V N 0.359 120.219 119.914 -0.090 0.000 2.295 74 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 74 V C 2.249 178.270 176.094 -0.123 0.000 1.049 74 V CA 1.971 64.198 62.300 -0.121 0.000 1.024 74 V CB -1.226 30.511 31.823 -0.144 0.000 0.648 74 V HN 0.541 nan 8.190 nan 0.000 0.447 75 G N -0.271 108.473 108.800 -0.093 0.000 2.469 75 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.219 75 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.219 75 G C 1.768 176.612 174.900 -0.094 0.000 1.150 75 G CA 1.219 46.279 45.100 -0.067 0.000 0.763 75 G HN 0.620 nan 8.290 nan 0.000 0.561 76 A N 0.530 123.290 122.820 -0.100 0.000 1.902 76 A HA 0.092 4.412 4.320 -0.000 0.000 0.217 76 A C 2.459 179.928 177.584 -0.192 0.000 1.181 76 A CA 1.327 53.288 52.037 -0.127 0.000 0.623 76 A CB -0.432 18.509 19.000 -0.098 0.000 0.818 76 A HN 0.358 nan 8.150 nan 0.000 0.443 77 L N -0.594 120.514 121.223 -0.192 0.000 2.046 77 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 77 L C 2.517 179.207 176.870 -0.300 0.000 1.077 77 L CA 1.312 56.004 54.840 -0.247 0.000 0.747 77 L CB -0.544 41.356 42.059 -0.264 0.000 0.896 77 L HN 0.399 nan 8.230 nan 0.000 0.432 78 I N -0.236 120.176 120.570 -0.262 0.000 2.179 78 I HA -0.311 3.859 4.170 -0.000 0.000 0.242 78 I C 2.769 178.577 176.117 -0.515 0.000 1.088 78 I CA 1.739 62.873 61.300 -0.276 0.000 1.357 78 I CB -0.346 37.572 38.000 -0.137 0.000 1.051 78 I HN 0.356 nan 8.210 nan 0.000 0.409 79 S N 0.169 115.532 115.700 -0.562 0.000 2.442 79 S HA -0.158 4.312 4.470 -0.000 0.000 0.236 79 S C 1.496 175.488 174.600 -1.012 0.000 1.007 79 S CA 0.988 58.563 58.200 -1.042 0.000 0.965 79 S CB -0.456 62.508 63.200 -0.394 0.000 0.773 79 S HN 0.530 nan 8.310 nan 0.000 0.504 80 E N 0.642 120.475 120.200 -0.611 0.000 2.465 80 E HA 0.310 4.660 4.350 -0.000 0.000 0.191 80 E C 1.096 177.431 176.600 -0.441 0.000 1.053 80 E CA 0.106 56.218 56.400 -0.480 0.000 0.869 80 E CB -0.052 29.455 29.700 -0.321 0.000 0.977 80 E HN 0.676 nan 8.360 nan 0.000 0.483 81 G N 2.174 110.676 108.800 -0.496 0.000 2.153 81 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.252 81 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.252 81 G C 0.813 175.532 174.900 -0.301 0.000 0.994 81 G CA 0.659 45.547 45.100 -0.353 0.000 0.698 81 G HN 0.263 nan 8.290 nan 0.000 0.521 82 K N -0.873 119.322 120.400 -0.341 0.000 2.379 82 K HA 0.310 4.630 4.320 -0.000 0.000 0.194 82 K C 0.666 176.999 176.600 -0.446 0.000 1.031 82 K CA 0.252 56.295 56.287 -0.408 0.000 1.037 82 K CB 0.554 32.829 32.500 -0.375 0.000 0.824 82 K HN 0.348 nan 8.250 nan 0.000 0.516 83 I N 1.291 121.668 120.570 -0.322 0.000 2.465 83 I HA 0.093 4.263 4.170 -0.000 0.000 0.291 83 I C 0.051 176.103 176.117 -0.108 0.000 1.014 83 I CA -0.193 60.965 61.300 -0.236 0.000 1.093 83 I CB 1.818 39.673 38.000 -0.242 0.000 1.267 83 I HN -0.012 nan 8.210 nan 0.000 0.431 84 D N 4.003 124.393 120.400 -0.017 0.000 2.423 84 D HA 0.145 4.785 4.640 -0.000 0.000 0.212 84 D C 0.139 176.452 176.300 0.022 0.000 1.060 84 D CA 0.773 54.777 54.000 0.007 0.000 0.872 84 D CB 1.758 42.575 40.800 0.028 0.000 1.012 84 D HN 0.163 nan 8.370 nan 0.000 0.503 85 V N 1.705 121.641 119.914 0.037 0.000 2.733 85 V HA 0.313 4.433 4.120 -0.000 0.000 0.306 85 V C -1.206 174.927 176.094 0.064 0.000 1.084 85 V CA -0.949 61.397 62.300 0.077 0.000 0.905 85 V CB 2.980 34.886 31.823 0.139 0.000 1.010 85 V HN -0.075 nan 8.190 nan 0.000 0.424 86 L N 6.017 127.279 121.223 0.065 0.000 2.325 86 L HA 0.681 5.021 4.340 -0.000 0.000 0.281 86 L C -0.922 175.973 176.870 0.042 0.000 1.004 86 L CA -0.085 54.781 54.840 0.043 0.000 0.823 86 L CB 1.359 43.448 42.059 0.049 0.000 1.236 86 L HN 0.468 nan 8.230 nan 0.000 0.415 87 I N 6.589 127.148 120.570 -0.017 0.000 2.390 87 I HA 0.295 4.465 4.170 -0.000 0.000 0.283 87 I C -0.909 175.164 176.117 -0.073 0.000 1.016 87 I CA -0.151 61.061 61.300 -0.146 0.000 1.151 87 I CB 0.651 38.442 38.000 -0.347 0.000 1.293 87 I HN 0.597 nan 8.210 nan 0.000 0.458 88 F N 6.719 126.599 119.950 -0.117 0.000 2.513 88 F HA 0.456 4.983 4.527 -0.000 0.000 0.358 88 F C -0.796 175.153 175.800 0.248 0.000 1.118 88 F CA -0.732 57.267 58.000 -0.001 0.000 1.037 88 F CB 0.987 40.023 39.000 0.059 0.000 1.276 88 F HN 0.246 nan 8.300 nan 0.000 0.446 89 F N 7.086 127.146 119.950 0.184 0.000 2.406 89 F HA 0.125 4.652 4.527 -0.000 0.000 0.358 89 F C 0.161 175.832 175.800 -0.215 0.000 1.161 89 F CA -0.884 57.058 58.000 -0.098 0.000 1.185 89 F CB 0.248 39.209 39.000 -0.066 0.000 1.421 89 F HN 0.433 nan 8.300 nan 0.000 0.576 90 W N 2.576 123.587 121.300 -0.483 0.000 2.375 90 W HA 0.305 4.965 4.660 -0.000 0.000 0.336 90 W C -0.548 175.874 176.519 -0.160 0.000 1.160 90 W CA -1.125 55.819 57.345 -0.668 0.000 1.266 90 W CB 0.414 29.267 29.460 -1.012 0.000 1.195 90 W HN 0.255 nan 8.180 nan 0.000 0.599 91 D N 3.976 124.532 120.400 0.261 0.000 2.339 91 D HA 0.104 4.744 4.640 -0.000 0.000 0.256 91 D C -1.165 175.102 176.300 -0.056 0.000 1.214 91 D CA -1.988 52.065 54.000 0.087 0.000 0.877 91 D CB 1.421 42.386 40.800 0.274 0.000 1.111 91 D HN 0.135 nan 8.370 nan 0.000 0.478 92 P HA 0.070 nan 4.420 nan 0.000 0.255 92 P C 0.719 177.945 177.300 -0.123 0.000 1.248 92 P CA 0.230 63.069 63.100 -0.435 0.000 0.807 92 P CB 0.492 31.783 31.700 -0.683 0.000 1.150 93 L N -0.873 120.296 121.223 -0.090 0.000 3.122 93 L HA 0.356 4.696 4.340 -0.000 0.000 0.274 93 L C -0.169 176.677 176.870 -0.042 0.000 1.222 93 L CA 0.067 54.867 54.840 -0.066 0.000 1.028 93 L CB 0.087 42.080 42.059 -0.109 0.000 1.386 93 L HN -0.142 nan 8.230 nan 0.000 0.578 94 N N 1.191 119.904 118.700 0.022 0.000 2.572 94 N HA 0.324 5.064 4.740 -0.000 0.000 0.287 94 N C -0.374 175.194 175.510 0.097 0.000 1.136 94 N CA -0.187 52.886 53.050 0.037 0.000 0.900 94 N CB 2.094 40.590 38.487 0.015 0.000 1.484 94 N HN 0.012 nan 8.380 nan 0.000 0.526 95 A N 1.251 124.116 122.820 0.076 0.000 2.547 95 A HA 0.370 4.690 4.320 -0.000 0.000 0.233 95 A C 0.656 178.273 177.584 0.055 0.000 1.067 95 A CA 0.094 52.176 52.037 0.077 0.000 0.763 95 A CB 0.193 19.222 19.000 0.049 0.000 1.007 95 A HN 0.562 nan 8.150 nan 0.000 0.506 96 V N -1.301 118.635 119.914 0.037 0.000 3.078 96 V HA 0.631 4.751 4.120 -0.000 0.000 0.311 96 V C -2.322 173.767 176.094 -0.007 0.000 1.138 96 V CA -1.372 60.913 62.300 -0.025 0.000 1.007 96 V CB 1.061 32.785 31.823 -0.165 0.000 1.045 96 V HN 0.609 nan 8.190 nan 0.000 0.432 97 P HA -0.037 nan 4.420 nan 0.000 0.215 97 P C 0.551 177.861 177.300 0.016 0.000 1.157 97 P CA 1.560 64.662 63.100 0.002 0.000 0.863 97 P CB -0.114 31.585 31.700 -0.001 0.000 0.787 98 N N -0.483 118.232 118.700 0.025 0.000 2.597 98 N HA -0.028 4.712 4.740 -0.000 0.000 0.269 98 N C 0.561 176.122 175.510 0.084 0.000 1.204 98 N CA 0.061 53.146 53.050 0.058 0.000 0.947 98 N CB -0.822 37.714 38.487 0.081 0.000 1.258 98 N HN 0.038 nan 8.380 nan 0.000 0.508 99 D N 1.431 121.865 120.400 0.057 0.000 2.123 99 D HA -0.095 4.545 4.640 -0.000 0.000 0.196 99 D C -0.668 175.644 176.300 0.020 0.000 0.992 99 D CA 1.001 55.029 54.000 0.047 0.000 0.833 99 D CB -0.256 40.557 40.800 0.022 0.000 0.954 99 D HN 0.260 nan 8.370 nan 0.000 0.455 100 P HA -0.094 nan 4.420 nan 0.000 0.217 100 P C 0.572 177.883 177.300 0.019 0.000 1.150 100 P CA 1.348 64.452 63.100 0.008 0.000 0.832 100 P CB -0.023 31.683 31.700 0.010 0.000 0.787 101 D N -0.198 120.228 120.400 0.043 0.000 2.144 101 D HA -0.107 4.533 4.640 -0.000 0.000 0.200 101 D C 2.098 178.446 176.300 0.080 0.000 0.978 101 D CA 0.782 54.814 54.000 0.053 0.000 0.833 101 D CB -0.913 39.926 40.800 0.066 0.000 0.961 101 D HN -0.025 nan 8.370 nan 0.000 0.470 102 V N 0.528 120.515 119.914 0.121 0.000 2.261 102 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 102 V C 2.172 178.282 176.094 0.026 0.000 1.047 102 V CA 1.600 64.003 62.300 0.171 0.000 1.015 102 V CB -0.339 31.549 31.823 0.109 0.000 0.642 102 V HN 0.051 nan 8.190 nan 0.000 0.446 103 K N 0.531 120.894 120.400 -0.062 0.000 2.097 103 K HA -0.029 4.291 4.320 -0.000 0.000 0.206 103 K C 2.125 178.702 176.600 -0.038 0.000 1.049 103 K CA 1.476 57.704 56.287 -0.099 0.000 0.933 103 K CB -0.869 31.572 32.500 -0.098 0.000 0.717 103 K HN 0.486 nan 8.250 nan 0.000 0.442 104 A N 0.228 123.045 122.820 -0.005 0.000 1.929 104 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 104 A C 2.038 179.634 177.584 0.021 0.000 1.176 104 A CA 1.047 53.088 52.037 0.008 0.000 0.628 104 A CB -0.480 18.528 19.000 0.013 0.000 0.816 104 A HN 0.232 nan 8.150 nan 0.000 0.444 105 L N -0.125 121.118 121.223 0.034 0.000 2.027 105 L HA -0.055 4.285 4.340 -0.000 0.000 0.206 105 L C 2.240 179.146 176.870 0.060 0.000 1.074 105 L CA 1.661 56.524 54.840 0.037 0.000 0.745 105 L CB -0.541 41.534 42.059 0.027 0.000 0.898 105 L HN 0.389 nan 8.230 nan 0.000 0.433 106 L N -0.788 120.476 121.223 0.068 0.000 2.131 106 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 106 L C 2.768 179.653 176.870 0.026 0.000 1.092 106 L CA 1.225 56.097 54.840 0.052 0.000 0.759 106 L CB -0.548 41.502 42.059 -0.016 0.000 0.903 106 L HN 0.338 nan 8.230 nan 0.000 0.435 107 R N 0.603 121.108 120.500 0.009 0.000 2.066 107 R HA -0.142 4.198 4.340 -0.000 0.000 0.232 107 R C 2.352 178.662 176.300 0.017 0.000 1.131 107 R CA 1.279 57.379 56.100 -0.001 0.000 0.955 107 R CB -0.160 30.134 30.300 -0.010 0.000 0.851 107 R HN 0.304 nan 8.270 nan 0.000 0.432 108 L N 0.313 121.568 121.223 0.053 0.000 2.083 108 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 108 L C 2.613 179.590 176.870 0.179 0.000 1.083 108 L CA 1.282 56.199 54.840 0.128 0.000 0.752 108 L CB -0.484 41.671 42.059 0.161 0.000 0.899 108 L HN 0.354 nan 8.230 nan 0.000 0.433 109 A N -0.892 122.000 122.820 0.121 0.000 1.972 109 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 109 A C 2.288 179.929 177.584 0.096 0.000 1.169 109 A CA 2.157 54.266 52.037 0.120 0.000 0.635 109 A CB -0.657 18.397 19.000 0.090 0.000 0.810 109 A HN 0.377 nan 8.150 nan 0.000 0.446 110 T N -0.632 113.952 114.554 0.050 0.000 2.770 110 T HA -0.073 4.277 4.350 -0.000 0.000 0.263 110 T C 1.906 176.583 174.700 -0.038 0.000 1.039 110 T CA 1.401 63.508 62.100 0.011 0.000 1.142 110 T CB -0.331 68.532 68.868 -0.008 0.000 0.868 110 T HN 0.144 nan 8.240 nan 0.000 0.435 111 V N -0.055 119.804 119.914 -0.092 0.000 2.287 111 V HA -0.171 3.948 4.120 -0.000 0.000 0.248 111 V C 1.788 177.645 176.094 -0.396 0.000 1.053 111 V CA 1.461 63.590 62.300 -0.286 0.000 1.027 111 V CB -0.604 30.976 31.823 -0.405 0.000 0.646 111 V HN 0.644 nan 8.190 nan 0.000 0.447 112 W N -0.429 120.848 121.300 -0.039 0.000 3.292 112 W HA 0.237 4.897 4.660 -0.000 0.000 0.263 112 W C 1.192 177.698 176.519 -0.022 0.000 1.318 112 W CA 0.274 57.596 57.345 -0.038 0.000 1.663 112 W CB -0.673 28.757 29.460 -0.051 0.000 1.114 112 W HN 0.403 nan 8.180 nan 0.000 0.706 113 N N 1.494 120.256 118.700 0.104 0.000 2.705 113 N HA -0.226 4.514 4.740 -0.000 0.000 0.255 113 N C -0.508 175.064 175.510 0.103 0.000 1.008 113 N CA 1.080 54.177 53.050 0.079 0.000 0.742 113 N CB -1.337 37.179 38.487 0.049 0.000 0.906 113 N HN 0.397 nan 8.380 nan 0.000 0.541 114 I N -3.090 117.547 120.570 0.111 0.000 2.607 114 I HA 0.724 4.894 4.170 -0.000 0.000 0.305 114 I C -2.033 174.136 176.117 0.087 0.000 0.995 114 I CA -2.560 58.795 61.300 0.093 0.000 1.148 114 I CB 1.508 39.556 38.000 0.080 0.000 1.323 114 I HN -0.140 nan 8.210 nan 0.000 0.461 115 P HA 0.164 nan 4.420 nan 0.000 0.266 115 P C -0.973 176.389 177.300 0.104 0.000 1.215 115 P CA 0.052 63.217 63.100 0.108 0.000 0.763 115 P CB 0.702 32.488 31.700 0.142 0.000 0.806 116 V N 2.895 122.867 119.914 0.097 0.000 2.656 116 V HA 0.763 4.883 4.120 -0.000 0.000 0.307 116 V C -0.099 176.053 176.094 0.097 0.000 1.051 116 V CA -0.883 61.477 62.300 0.098 0.000 0.893 116 V CB 1.970 33.854 31.823 0.101 0.000 0.999 116 V HN 0.579 nan 8.190 nan 0.000 0.426 117 A N 2.152 125.031 122.820 0.099 0.000 2.343 117 A HA 0.728 5.048 4.320 -0.000 0.000 0.308 117 A C 0.414 178.104 177.584 0.177 0.000 1.092 117 A CA 0.071 52.167 52.037 0.099 0.000 0.751 117 A CB 1.588 20.614 19.000 0.044 0.000 1.203 117 A HN 1.029 nan 8.150 nan 0.000 0.452 118 T N -1.357 113.300 114.554 0.173 0.000 3.085 118 T HA 0.305 4.655 4.350 -0.000 0.000 0.264 118 T C 0.132 174.837 174.700 0.009 0.000 1.019 118 T CA 0.173 62.400 62.100 0.212 0.000 0.910 118 T CB -0.756 68.274 68.868 0.271 0.000 1.059 118 T HN 0.872 nan 8.240 nan 0.000 0.542 119 N N -1.059 117.608 118.700 -0.054 0.000 2.825 119 N HA 0.361 5.101 4.740 -0.000 0.000 0.253 119 N C 0.445 175.748 175.510 -0.344 0.000 1.426 119 N CA -0.883 51.887 53.050 -0.466 0.000 0.851 119 N CB 1.025 39.303 38.487 -0.348 0.000 1.470 119 N HN -0.184 nan 8.380 nan 0.000 0.517 120 V N -0.025 119.583 119.914 -0.511 0.000 2.343 120 V HA -0.163 3.957 4.120 -0.000 0.000 0.247 120 V C 2.427 178.554 176.094 0.055 0.000 1.051 120 V CA 2.604 64.802 62.300 -0.170 0.000 1.036 120 V CB -1.410 30.362 31.823 -0.085 0.000 0.654 120 V HN 0.863 nan 8.190 nan 0.000 0.451 121 A N -0.033 122.800 122.820 0.022 0.000 1.902 121 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 121 A C 2.408 180.098 177.584 0.177 0.000 1.181 121 A CA 2.577 54.691 52.037 0.128 0.000 0.623 121 A CB -0.996 18.019 19.000 0.024 0.000 0.818 121 A HN 0.513 nan 8.150 nan 0.000 0.443 122 T N 0.273 114.853 114.554 0.043 0.000 2.777 122 T HA 0.035 4.385 4.350 -0.000 0.000 0.266 122 T C 2.218 177.005 174.700 0.144 0.000 1.040 122 T CA 1.435 63.565 62.100 0.051 0.000 1.141 122 T CB -0.442 68.429 68.868 0.005 0.000 0.868 122 T HN 0.591 nan 8.240 nan 0.000 0.444 123 A N 2.052 124.929 122.820 0.095 0.000 1.902 123 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 123 A C 2.126 179.900 177.584 0.317 0.000 1.181 123 A CA 1.721 53.787 52.037 0.049 0.000 0.623 123 A CB -0.638 18.075 19.000 -0.478 0.000 0.818 123 A HN 0.326 nan 8.150 nan 0.000 0.443 124 D N -0.944 119.707 120.400 0.417 0.000 2.097 124 D HA -0.102 4.538 4.640 -0.000 0.000 0.195 124 D C 1.600 177.994 176.300 0.155 0.000 0.989 124 D CA 1.037 55.240 54.000 0.338 0.000 0.827 124 D CB -0.437 40.581 40.800 0.363 0.000 0.966 124 D HN 0.426 nan 8.370 nan 0.000 0.456 125 F N 0.923 120.908 119.950 0.058 0.000 2.126 125 F HA -0.089 4.438 4.527 -0.000 0.000 0.299 125 F C 2.426 178.231 175.800 0.008 0.000 1.096 125 F CA 0.675 58.691 58.000 0.026 0.000 1.255 125 F CB -0.412 38.607 39.000 0.031 0.000 0.997 125 F HN -0.055 nan 8.300 nan 0.000 0.479 126 I N -0.460 120.234 120.570 0.207 0.000 2.142 126 I HA -0.313 3.856 4.170 -0.000 0.000 0.240 126 I C 2.503 178.591 176.117 -0.048 0.000 1.078 126 I CA 1.390 62.770 61.300 0.134 0.000 1.343 126 I CB -0.401 37.691 38.000 0.153 0.000 1.046 126 I HN 0.077 nan 8.210 nan 0.000 0.405 127 I N 0.306 120.701 120.570 -0.292 0.000 2.614 127 I HA -0.282 3.888 4.170 -0.000 0.000 0.258 127 I C 1.921 177.747 176.117 -0.485 0.000 1.189 127 I CA 1.396 62.191 61.300 -0.842 0.000 1.462 127 I CB -0.002 37.554 38.000 -0.740 0.000 1.092 127 I HN 0.359 nan 8.210 nan 0.000 0.442 128 Q N -0.509 119.148 119.800 -0.238 0.000 2.360 128 Q HA 0.100 4.440 4.340 -0.000 0.000 0.202 128 Q C 0.747 176.706 176.000 -0.069 0.000 0.915 128 Q CA -0.181 55.528 55.803 -0.157 0.000 0.943 128 Q CB 0.482 29.109 28.738 -0.185 0.000 1.064 128 Q HN 0.219 nan 8.270 nan 0.000 0.511 129 S N 1.828 117.526 115.700 -0.004 0.000 2.549 129 S HA 0.057 4.527 4.470 -0.000 0.000 0.279 129 S C -1.309 173.341 174.600 0.084 0.000 1.321 129 S CA -1.418 56.810 58.200 0.047 0.000 1.054 129 S CB 0.745 64.012 63.200 0.111 0.000 0.899 129 S HN 0.142 nan 8.310 nan 0.000 0.497 130 P HA -0.188 nan 4.420 nan 0.000 0.216 130 P C 0.381 177.785 177.300 0.173 0.000 1.154 130 P CA 1.693 64.813 63.100 0.032 0.000 0.865 130 P CB -0.207 31.440 31.700 -0.088 0.000 0.789 131 H N -2.832 116.307 119.070 0.115 0.000 2.547 131 H HA 0.096 4.652 4.556 -0.000 0.000 0.274 131 H C 1.576 176.969 175.328 0.109 0.000 1.024 131 H CA -0.516 55.590 56.048 0.095 0.000 1.155 131 H CB -0.485 29.318 29.762 0.069 0.000 1.344 131 H HN 0.079 nan 8.280 nan 0.000 0.598 132 F N 1.697 121.737 119.950 0.150 0.000 2.186 132 F HA -0.137 4.390 4.527 -0.000 0.000 0.299 132 F C 1.388 177.279 175.800 0.152 0.000 1.090 132 F CA 1.095 59.156 58.000 0.102 0.000 1.307 132 F CB 0.213 39.241 39.000 0.047 0.000 1.019 132 F HN 0.116 nan 8.300 nan 0.000 0.489 133 N N 0.287 119.131 118.700 0.240 0.000 2.268 133 N HA 0.041 4.781 4.740 -0.000 0.000 0.204 133 N C -0.701 174.860 175.510 0.085 0.000 1.124 133 N CA 0.234 53.401 53.050 0.195 0.000 0.838 133 N CB 0.056 38.680 38.487 0.228 0.000 0.994 133 N HN 0.272 nan 8.380 nan 0.000 0.489 134 D N 0.180 120.620 120.400 0.065 0.000 2.414 134 D HA 0.435 5.075 4.640 -0.000 0.000 0.241 134 D C -0.302 175.972 176.300 -0.043 0.000 1.008 134 D CA -0.559 53.445 54.000 0.006 0.000 1.001 134 D CB 1.833 42.623 40.800 -0.016 0.000 1.277 134 D HN -0.021 nan 8.370 nan 0.000 0.538 135 A N 0.411 123.191 122.820 -0.067 0.000 2.328 135 A HA 0.539 4.859 4.320 -0.000 0.000 0.284 135 A C -0.465 177.056 177.584 -0.105 0.000 1.160 135 A CA -0.333 51.666 52.037 -0.064 0.000 0.818 135 A CB 0.630 19.602 19.000 -0.047 0.000 1.087 135 A HN 0.266 nan 8.150 nan 0.000 0.504 136 V N 2.968 122.839 119.914 -0.072 0.000 2.932 136 V HA 0.416 4.536 4.120 -0.000 0.000 0.307 136 V C -1.491 174.593 176.094 -0.016 0.000 1.147 136 V CA -0.861 61.395 62.300 -0.074 0.000 0.951 136 V CB 2.274 34.065 31.823 -0.054 0.000 1.031 136 V HN 0.968 nan 8.190 nan 0.000 0.426 137 D N 4.634 125.030 120.400 -0.006 0.000 2.313 137 D HA 0.586 5.226 4.640 -0.000 0.000 0.247 137 D C -0.083 176.239 176.300 0.036 0.000 1.094 137 D CA 0.378 54.388 54.000 0.016 0.000 0.925 137 D CB 1.492 42.301 40.800 0.016 0.000 1.188 137 D HN 0.731 nan 8.370 nan 0.000 0.430 138 I N -2.228 118.368 120.570 0.044 0.000 2.828 138 I HA 0.381 4.551 4.170 -0.000 0.000 0.302 138 I C -1.092 175.059 176.117 0.057 0.000 1.101 138 I CA -1.209 60.124 61.300 0.055 0.000 1.031 138 I CB 1.757 39.797 38.000 0.066 0.000 1.231 138 I HN -0.116 nan 8.210 nan 0.000 0.427 139 L N 5.499 126.752 121.223 0.051 0.000 2.331 139 L HA 0.537 4.877 4.340 -0.000 0.000 0.278 139 L C 0.066 176.968 176.870 0.054 0.000 1.106 139 L CA -0.175 54.691 54.840 0.044 0.000 0.824 139 L CB 0.734 42.809 42.059 0.027 0.000 1.142 139 L HN 0.675 nan 8.230 nan 0.000 0.443 140 I N 1.376 121.987 120.570 0.068 0.000 2.934 140 I HA 0.648 4.818 4.170 -0.000 0.000 0.306 140 I C -2.610 173.517 176.117 0.017 0.000 1.110 140 I CA -2.401 58.952 61.300 0.088 0.000 1.019 140 I CB 2.471 40.626 38.000 0.258 0.000 1.227 140 I HN 0.316 nan 8.210 nan 0.000 0.434 141 P HA -0.018 nan 4.420 nan 0.000 0.269 141 P C -0.953 176.352 177.300 0.007 0.000 1.209 141 P CA 0.161 63.169 63.100 -0.154 0.000 0.776 141 P CB 0.663 32.116 31.700 -0.412 0.000 0.876 142 D N 1.931 122.356 120.400 0.042 0.000 2.483 142 D HA -0.009 4.631 4.640 -0.000 0.000 0.220 142 D C 1.008 177.406 176.300 0.162 0.000 1.173 142 D CA -0.475 53.592 54.000 0.113 0.000 0.964 142 D CB -0.329 40.516 40.800 0.074 0.000 1.046 142 D HN 0.259 nan 8.370 nan 0.000 0.517 143 Y N 3.760 124.145 120.300 0.141 0.000 2.040 143 Y HA -0.346 4.204 4.550 -0.000 0.000 0.275 143 Y C 1.982 178.020 175.900 0.230 0.000 1.171 143 Y CA 1.884 60.109 58.100 0.210 0.000 1.123 143 Y CB 0.094 38.714 38.460 0.266 0.000 0.963 143 Y HN 0.373 nan 8.280 nan 0.000 0.493 144 Q N -0.047 119.833 119.800 0.132 0.000 2.062 144 Q HA -0.309 4.031 4.340 -0.000 0.000 0.209 144 Q C 2.657 178.626 176.000 -0.052 0.000 0.996 144 Q CA 2.865 58.682 55.803 0.023 0.000 0.859 144 Q CB -1.170 27.620 28.738 0.087 0.000 0.920 144 Q HN 0.663 nan 8.270 nan 0.000 0.415 145 R N 0.326 120.827 120.500 0.001 0.000 2.096 145 R HA -0.175 4.165 4.340 -0.000 0.000 0.235 145 R C 2.046 178.319 176.300 -0.044 0.000 1.127 145 R CA 1.764 57.856 56.100 -0.014 0.000 0.968 145 R CB -1.850 28.460 30.300 0.017 0.000 0.861 145 R HN 0.530 nan 8.270 nan 0.000 0.440 146 Y N 0.537 120.739 120.300 -0.164 0.000 2.181 146 Y HA -0.116 4.434 4.550 -0.000 0.000 0.288 146 Y C 2.094 177.844 175.900 -0.250 0.000 1.146 146 Y CA 1.798 59.783 58.100 -0.191 0.000 1.164 146 Y CB -0.353 37.989 38.460 -0.197 0.000 0.982 146 Y HN 0.193 nan 8.280 nan 0.000 0.515 147 L N 0.930 121.860 121.223 -0.489 0.000 2.056 147 L HA -0.026 4.314 4.340 -0.000 0.000 0.207 147 L C 2.528 179.197 176.870 -0.335 0.000 1.078 147 L CA 2.063 56.585 54.840 -0.530 0.000 0.749 147 L CB -1.464 40.304 42.059 -0.484 0.000 0.901 147 L HN 0.314 nan 8.230 nan 0.000 0.433 148 A N -0.696 121.989 122.820 -0.224 0.000 1.883 148 A HA -0.320 4.000 4.320 -0.000 0.000 0.217 148 A C 2.202 179.691 177.584 -0.158 0.000 1.186 148 A CA 2.038 53.988 52.037 -0.145 0.000 0.624 148 A CB -1.150 17.794 19.000 -0.093 0.000 0.822 148 A HN 0.654 nan 8.150 nan 0.000 0.444 149 D N -0.682 119.606 120.400 -0.187 0.000 2.158 149 D HA -0.218 4.422 4.640 -0.000 0.000 0.197 149 D C 1.980 178.161 176.300 -0.198 0.000 0.995 149 D CA 1.244 55.142 54.000 -0.171 0.000 0.846 149 D CB -0.160 40.535 40.800 -0.175 0.000 0.941 149 D HN 0.284 nan 8.370 nan 0.000 0.456 150 R N 0.088 120.410 120.500 -0.297 0.000 2.075 150 R HA -0.004 4.336 4.340 -0.000 0.000 0.232 150 R C 2.293 178.497 176.300 -0.160 0.000 1.126 150 R CA 0.368 56.310 56.100 -0.265 0.000 0.963 150 R CB -0.637 29.436 30.300 -0.378 0.000 0.858 150 R HN 0.366 nan 8.270 nan 0.000 0.435 151 L N 1.071 122.208 121.223 -0.143 0.000 2.660 151 L HA 0.116 4.455 4.340 -0.000 0.000 0.238 151 L C 1.121 177.948 176.870 -0.072 0.000 1.161 151 L CA 0.235 55.021 54.840 -0.090 0.000 0.937 151 L CB -0.252 41.761 42.059 -0.076 0.000 1.122 151 L HN 0.056 nan 8.230 nan 0.000 0.435 152 K N 0.000 120.352 120.400 -0.080 0.000 2.780 152 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 152 K CA 0.000 56.250 56.287 -0.061 0.000 0.838 152 K CB 0.000 32.462 32.500 -0.064 0.000 1.064 152 K HN 0.000 nan 8.250 nan 0.000 0.543