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 2gfb_1_O DATA FIRST_RESID 1 DATA SEQUENCE QIQMTQSPSS LSASLGERVS LTcRASQEIS GYLSWLQQKP DGTIKRLIYA DATA SEQUENCE ASTLDSGVPK RFSGSRSGSD YSLTISSLES EDFADYYcLQ YASSPYTFGG DATA SEQUENCE GTKLEILRGG AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.998 176.000 -0.003 0.000 1.003 1 Q CA 0.000 55.795 55.803 -0.014 0.000 1.022 1 Q CB 0.000 28.727 28.738 -0.019 0.000 1.108 2 I N 1.868 122.438 120.570 -0.001 0.000 2.472 2 I HA 0.298 4.468 4.170 -0.000 0.000 0.290 2 I C 0.374 176.495 176.117 0.006 0.000 1.016 2 I CA -0.708 60.592 61.300 -0.000 0.000 1.348 2 I CB 1.130 39.124 38.000 -0.010 0.000 1.417 2 I HN 0.044 nan 8.210 nan 0.000 0.521 3 Q N 6.228 126.036 119.800 0.014 0.000 2.256 3 Q HA 0.445 4.785 4.340 -0.000 0.000 0.254 3 Q C -0.723 175.292 176.000 0.026 0.000 0.916 3 Q CA -0.533 55.285 55.803 0.025 0.000 0.932 3 Q CB 1.974 30.730 28.738 0.029 0.000 1.207 3 Q HN 0.427 nan 8.270 nan 0.000 0.426 4 M N 2.152 121.770 119.600 0.031 0.000 2.129 4 M HA 0.309 4.789 4.480 -0.000 0.000 0.348 4 M C -0.295 176.037 176.300 0.053 0.000 1.116 4 M CA -0.349 54.967 55.300 0.027 0.000 1.022 4 M CB 0.989 33.591 32.600 0.003 0.000 1.599 4 M HN 0.295 nan 8.290 nan 0.000 0.449 5 T N 3.354 117.945 114.554 0.062 0.000 2.749 5 T HA 0.451 4.801 4.350 -0.000 0.000 0.287 5 T C -0.158 174.598 174.700 0.093 0.000 0.970 5 T CA -0.531 61.613 62.100 0.073 0.000 0.980 5 T CB 1.475 70.384 68.868 0.068 0.000 0.924 5 T HN 0.576 nan 8.240 nan 0.000 0.456 6 Q N 2.313 122.171 119.800 0.097 0.000 2.312 6 Q HA 0.641 4.981 4.340 -0.000 0.000 0.263 6 Q C -0.935 175.129 176.000 0.107 0.000 0.995 6 Q CA -0.669 55.211 55.803 0.130 0.000 0.853 6 Q CB 1.079 29.895 28.738 0.131 0.000 1.300 6 Q HN 0.790 nan 8.270 nan 0.000 0.448 7 S N 3.303 119.078 115.700 0.125 0.000 2.536 7 S HA 0.710 5.180 4.470 -0.000 0.000 0.271 7 S C -2.910 171.737 174.600 0.078 0.000 1.134 7 S CA -1.250 56.999 58.200 0.083 0.000 0.897 7 S CB 2.057 65.299 63.200 0.070 0.000 1.094 7 S HN 0.525 nan 8.310 nan 0.000 0.473 8 P HA 0.398 nan 4.420 nan 0.000 0.278 8 P C 0.362 177.679 177.300 0.027 0.000 1.258 8 P CA -0.577 62.542 63.100 0.032 0.000 0.811 8 P CB 1.157 32.868 31.700 0.018 0.000 1.063 9 S N -0.281 115.431 115.700 0.020 0.000 2.402 9 S HA -0.009 4.461 4.470 -0.000 0.000 0.229 9 S C 1.015 175.617 174.600 0.002 0.000 1.021 9 S CA 1.043 59.247 58.200 0.007 0.000 0.974 9 S CB -0.354 62.851 63.200 0.008 0.000 0.800 9 S HN 0.782 nan 8.310 nan 0.000 0.484 10 S N -0.107 115.602 115.700 0.014 0.000 2.615 10 S HA 0.748 5.218 4.470 -0.000 0.000 0.269 10 S C -1.462 173.157 174.600 0.032 0.000 1.161 10 S CA -1.232 56.983 58.200 0.026 0.000 0.817 10 S CB 1.846 65.063 63.200 0.029 0.000 1.131 10 S HN 0.479 nan 8.310 nan 0.000 0.467 11 L N -2.369 118.884 121.223 0.051 0.000 2.789 11 L HA 0.884 5.224 4.340 -0.000 0.000 0.258 11 L C -1.415 175.505 176.870 0.083 0.000 0.966 11 L CA -0.662 54.209 54.840 0.050 0.000 0.916 11 L CB 1.531 43.605 42.059 0.025 0.000 1.475 11 L HN 0.640 nan 8.230 nan 0.000 0.418 12 S N 0.925 116.676 115.700 0.086 0.000 2.454 12 S HA 0.978 5.448 4.470 -0.000 0.000 0.306 12 S C -0.391 174.259 174.600 0.083 0.000 1.100 12 S CA -0.092 58.180 58.200 0.120 0.000 1.087 12 S CB 1.596 64.886 63.200 0.150 0.000 1.019 12 S HN 1.108 nan 8.310 nan 0.000 0.480 13 A N 2.164 125.031 122.820 0.078 0.000 2.455 13 A HA 0.766 5.086 4.320 -0.000 0.000 0.300 13 A C -0.271 177.332 177.584 0.032 0.000 1.040 13 A CA -0.783 51.278 52.037 0.039 0.000 0.697 13 A CB 1.215 20.221 19.000 0.010 0.000 1.265 13 A HN 0.626 nan 8.150 nan 0.000 0.407 14 S N 1.620 117.328 115.700 0.013 0.000 2.565 14 S HA 0.432 4.902 4.470 -0.000 0.000 0.276 14 S C 0.411 175.001 174.600 -0.016 0.000 1.326 14 S CA -0.499 57.698 58.200 -0.005 0.000 1.045 14 S CB 0.274 63.469 63.200 -0.009 0.000 0.918 14 S HN 0.551 nan 8.310 nan 0.000 0.505 15 L N 2.048 123.256 121.223 -0.024 0.000 2.529 15 L HA 0.243 4.583 4.340 -0.000 0.000 0.287 15 L C 1.638 178.487 176.870 -0.034 0.000 1.241 15 L CA 0.612 55.436 54.840 -0.027 0.000 0.857 15 L CB -0.512 41.529 42.059 -0.030 0.000 1.113 15 L HN 1.059 nan 8.230 nan 0.000 0.504 16 G N 1.100 109.874 108.800 -0.043 0.000 2.225 16 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.254 16 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.254 16 G C 0.233 175.100 174.900 -0.054 0.000 0.988 16 G CA -0.121 44.951 45.100 -0.048 0.000 0.625 16 G HN 0.640 nan 8.290 nan 0.000 0.527 17 E N 0.247 120.416 120.200 -0.053 0.000 2.349 17 E HA 0.454 4.804 4.350 -0.000 0.000 0.265 17 E C 0.549 177.099 176.600 -0.083 0.000 1.064 17 E CA -0.763 55.604 56.400 -0.055 0.000 0.886 17 E CB 0.971 30.646 29.700 -0.041 0.000 1.036 17 E HN 0.341 nan 8.360 nan 0.000 0.413 18 R N 1.328 121.778 120.500 -0.084 0.000 2.410 18 R HA 0.333 4.673 4.340 -0.000 0.000 0.288 18 R C -1.164 175.069 176.300 -0.112 0.000 1.051 18 R CA -0.309 55.726 56.100 -0.108 0.000 1.021 18 R CB 0.695 30.942 30.300 -0.088 0.000 1.032 18 R HN 0.217 nan 8.270 nan 0.000 0.481 19 V N 2.408 122.230 119.914 -0.153 0.000 2.789 19 V HA 0.419 4.539 4.120 -0.000 0.000 0.311 19 V C -0.953 175.033 176.094 -0.180 0.000 1.073 19 V CA -0.745 61.460 62.300 -0.158 0.000 0.921 19 V CB 2.438 34.143 31.823 -0.196 0.000 1.009 19 V HN 0.869 nan 8.190 nan 0.000 0.426 20 S N 4.834 120.443 115.700 -0.151 0.000 2.789 20 S HA 0.628 5.098 4.470 -0.000 0.000 0.286 20 S C -0.711 173.806 174.600 -0.139 0.000 1.153 20 S CA -0.528 57.578 58.200 -0.156 0.000 1.084 20 S CB 0.861 64.001 63.200 -0.100 0.000 1.036 20 S HN 0.522 nan 8.310 nan 0.000 0.484 21 L N 2.588 123.676 121.223 -0.224 0.000 2.334 21 L HA 0.654 4.994 4.340 -0.000 0.000 0.277 21 L C 0.141 177.019 176.870 0.014 0.000 1.075 21 L CA -0.432 54.334 54.840 -0.123 0.000 0.804 21 L CB 1.155 43.084 42.059 -0.216 0.000 1.174 21 L HN 0.449 nan 8.230 nan 0.000 0.438 22 T N 0.362 115.048 114.554 0.220 0.000 2.876 22 T HA 0.481 4.831 4.350 -0.000 0.000 0.289 22 T C -0.895 174.051 174.700 0.411 0.000 1.014 22 T CA -0.409 61.880 62.100 0.315 0.000 0.986 22 T CB 1.741 70.710 68.868 0.168 0.000 1.021 22 T HN 0.530 nan 8.240 nan 0.000 0.458 23 c N 2.388 121.253 118.600 0.441 0.000 2.547 23 c HA 0.773 5.343 4.570 -0.000 0.000 0.313 23 c C -0.624 173.626 174.090 0.267 0.000 1.191 23 c CA -0.939 55.549 56.329 0.264 0.000 1.474 23 c CB 0.996 43.531 42.510 0.042 0.000 2.081 23 c HN 0.890 nan 8.230 nan 0.000 0.476 24 R N 2.135 122.741 120.500 0.177 0.000 2.561 24 R HA 0.743 5.083 4.340 -0.000 0.000 0.297 24 R C -0.515 175.853 176.300 0.113 0.000 0.969 24 R CA -0.097 56.109 56.100 0.178 0.000 0.879 24 R CB 1.257 31.633 30.300 0.127 0.000 1.178 24 R HN 0.828 nan 8.270 nan 0.000 0.445 25 A N 0.927 123.821 122.820 0.123 0.000 2.304 25 A HA 0.372 4.692 4.320 -0.000 0.000 0.301 25 A C 0.987 178.603 177.584 0.053 0.000 1.132 25 A CA -0.238 51.832 52.037 0.055 0.000 0.819 25 A CB 0.767 19.780 19.000 0.022 0.000 1.094 25 A HN 0.893 nan 8.150 nan 0.000 0.492 26 S N 0.496 116.215 115.700 0.031 0.000 2.481 26 S HA 0.006 4.476 4.470 -0.000 0.000 0.231 26 S C 0.569 175.182 174.600 0.022 0.000 0.996 26 S CA 1.050 59.267 58.200 0.027 0.000 0.942 26 S CB -0.449 62.763 63.200 0.020 0.000 0.768 26 S HN 0.971 nan 8.310 nan 0.000 0.520 27 Q N -0.980 118.832 119.800 0.019 0.000 2.575 27 Q HA 0.441 4.781 4.340 -0.000 0.000 0.290 27 Q C -1.479 174.529 176.000 0.014 0.000 0.963 27 Q CA -1.074 54.737 55.803 0.013 0.000 0.783 27 Q CB 0.577 29.316 28.738 0.001 0.000 1.467 27 Q HN -0.026 nan 8.270 nan 0.000 0.402 28 E N 1.506 121.713 120.200 0.011 0.000 2.534 28 E HA -0.022 4.328 4.350 -0.000 0.000 0.264 28 E C 0.289 176.873 176.600 -0.028 0.000 0.981 28 E CA 0.822 57.228 56.400 0.011 0.000 0.948 28 E CB 0.513 30.210 29.700 -0.005 0.000 0.934 28 E HN 0.643 nan 8.360 nan 0.000 0.459 29 I N -0.891 119.662 120.570 -0.029 0.000 4.442 29 I HA 0.115 4.285 4.170 -0.000 0.000 0.331 29 I C 0.100 176.108 176.117 -0.182 0.000 1.364 29 I CA -0.422 60.803 61.300 -0.126 0.000 1.207 29 I CB 0.341 38.235 38.000 -0.178 0.000 1.298 29 I HN 0.248 nan 8.210 nan 0.000 0.463 30 S N 1.685 117.335 115.700 -0.084 0.000 3.533 30 S HA -0.198 4.272 4.470 -0.000 0.000 0.347 30 S C 1.414 176.007 174.600 -0.012 0.000 1.101 30 S CA 1.021 59.159 58.200 -0.103 0.000 1.009 30 S CB -2.200 60.817 63.200 -0.305 0.000 0.916 30 S HN 1.639 nan 8.310 nan 0.000 0.496 31 G N -0.783 108.100 108.800 0.137 0.000 2.179 31 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.260 31 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.260 31 G C -0.097 174.868 174.900 0.109 0.000 0.977 31 G CA 0.261 45.498 45.100 0.227 0.000 0.641 31 G HN 0.659 nan 8.290 nan 0.000 0.533 32 Y N 0.551 120.606 120.300 -0.409 0.000 2.603 32 Y HA 0.560 5.110 4.550 -0.000 0.000 0.341 32 Y C 0.716 176.076 175.900 -0.900 0.000 1.272 32 Y CA -0.914 56.614 58.100 -0.953 0.000 1.891 32 Y CB -0.063 37.729 38.460 -1.113 0.000 1.910 32 Y HN 0.230 nan 8.280 nan 0.000 0.432 33 L N 1.230 122.272 121.223 -0.301 0.000 2.436 33 L HA 0.560 4.900 4.340 -0.000 0.000 0.268 33 L C -0.678 176.202 176.870 0.017 0.000 0.974 33 L CA -0.153 54.542 54.840 -0.241 0.000 0.826 33 L CB 2.073 43.785 42.059 -0.579 0.000 1.291 33 L HN 0.132 nan 8.230 nan 0.000 0.406 34 S N 3.316 119.011 115.700 -0.007 0.000 2.568 34 S HA 0.640 5.110 4.470 -0.000 0.000 0.302 34 S C -1.578 172.955 174.600 -0.111 0.000 1.082 34 S CA -0.365 57.859 58.200 0.039 0.000 1.009 34 S CB 1.645 64.864 63.200 0.032 0.000 1.069 34 S HN 0.569 nan 8.310 nan 0.000 0.500 35 W N 2.490 123.877 121.300 0.145 0.000 2.471 35 W HA 0.632 5.292 4.660 -0.000 0.000 0.318 35 W C -0.823 175.784 176.519 0.146 0.000 1.034 35 W CA -0.549 56.902 57.345 0.177 0.000 1.224 35 W CB 0.829 30.398 29.460 0.182 0.000 1.335 35 W HN 0.314 nan 8.180 nan 0.000 0.452 36 L N 2.795 124.253 121.223 0.392 0.000 2.319 36 L HA 0.651 4.991 4.340 -0.000 0.000 0.267 36 L C -0.335 176.639 176.870 0.172 0.000 1.011 36 L CA -1.448 53.525 54.840 0.222 0.000 0.818 36 L CB 1.816 43.977 42.059 0.169 0.000 1.316 36 L HN 0.393 nan 8.230 nan 0.000 0.432 37 Q N 0.971 120.742 119.800 -0.048 0.000 2.310 37 Q HA 0.356 4.696 4.340 -0.000 0.000 0.270 37 Q C -1.162 174.706 176.000 -0.220 0.000 1.025 37 Q CA -0.723 54.877 55.803 -0.338 0.000 0.772 37 Q CB 2.308 30.683 28.738 -0.605 0.000 1.253 37 Q HN 0.596 nan 8.270 nan 0.000 0.450 38 Q N 3.300 123.002 119.800 -0.164 0.000 2.406 38 Q HA 0.205 4.545 4.340 -0.000 0.000 0.242 38 Q C -0.929 174.974 176.000 -0.162 0.000 1.036 38 Q CA -0.555 55.169 55.803 -0.132 0.000 0.904 38 Q CB 0.731 29.415 28.738 -0.089 0.000 1.244 38 Q HN 0.460 nan 8.270 nan 0.000 0.478 39 K N 4.396 124.707 120.400 -0.149 0.000 2.440 39 K HA 0.018 4.338 4.320 -0.000 0.000 0.270 39 K C -1.853 174.679 176.600 -0.112 0.000 0.980 39 K CA -1.223 54.986 56.287 -0.131 0.000 0.953 39 K CB 0.569 33.022 32.500 -0.079 0.000 0.925 39 K HN 0.394 nan 8.250 nan 0.000 0.497 40 P HA -0.179 nan 4.420 nan 0.000 0.219 40 P C -0.154 177.132 177.300 -0.022 0.000 1.144 40 P CA 1.294 64.357 63.100 -0.062 0.000 0.806 40 P CB 0.105 31.821 31.700 0.027 0.000 0.771 41 D N -2.546 117.840 120.400 -0.024 0.000 2.340 41 D HA 0.088 4.728 4.640 -0.000 0.000 0.220 41 D C 1.449 177.730 176.300 -0.032 0.000 1.039 41 D CA 0.703 54.692 54.000 -0.018 0.000 0.866 41 D CB -0.722 40.071 40.800 -0.013 0.000 0.913 41 D HN 0.222 nan 8.370 nan 0.000 0.523 42 G N -0.591 108.180 108.800 -0.049 0.000 2.195 42 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.224 42 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.224 42 G C 0.305 175.163 174.900 -0.071 0.000 0.990 42 G CA 0.080 45.144 45.100 -0.059 0.000 0.639 42 G HN 0.386 nan 8.290 nan 0.000 0.514 43 T N 2.037 116.552 114.554 -0.065 0.000 2.769 43 T HA 0.506 4.856 4.350 -0.000 0.000 0.293 43 T C 0.796 175.445 174.700 -0.086 0.000 0.931 43 T CA 0.281 62.341 62.100 -0.066 0.000 1.139 43 T CB 0.748 69.585 68.868 -0.053 0.000 0.881 43 T HN 0.327 nan 8.240 nan 0.000 0.532 44 I N 3.879 124.398 120.570 -0.086 0.000 2.396 44 I HA 0.419 4.589 4.170 -0.000 0.000 0.292 44 I C 0.480 176.558 176.117 -0.066 0.000 0.999 44 I CA -0.353 60.892 61.300 -0.092 0.000 1.310 44 I CB 0.898 38.842 38.000 -0.094 0.000 1.404 44 I HN 0.317 nan 8.210 nan 0.000 0.496 45 K N 6.749 127.112 120.400 -0.062 0.000 2.581 45 K HA 0.341 4.661 4.320 -0.000 0.000 0.249 45 K C -1.053 175.526 176.600 -0.035 0.000 0.966 45 K CA -0.800 55.454 56.287 -0.055 0.000 0.811 45 K CB 1.903 34.361 32.500 -0.070 0.000 1.223 45 K HN 0.577 nan 8.250 nan 0.000 0.438 46 R N 3.752 124.237 120.500 -0.025 0.000 2.442 46 R HA 0.113 4.453 4.340 -0.000 0.000 0.291 46 R C 0.428 176.736 176.300 0.013 0.000 1.069 46 R CA -0.176 55.930 56.100 0.011 0.000 1.022 46 R CB 0.580 30.868 30.300 -0.020 0.000 0.976 46 R HN 0.501 nan 8.270 nan 0.000 0.443 47 L N 4.785 126.041 121.223 0.054 0.000 2.445 47 L HA 0.382 4.722 4.340 -0.000 0.000 0.207 47 L C 0.266 177.189 176.870 0.088 0.000 1.053 47 L CA 0.865 55.697 54.840 -0.014 0.000 0.841 47 L CB 0.294 42.284 42.059 -0.115 0.000 1.074 47 L HN 0.581 nan 8.230 nan 0.000 0.479 48 I N -1.004 119.691 120.570 0.208 0.000 2.686 48 I HA 0.260 4.430 4.170 -0.000 0.000 0.295 48 I C -1.291 175.005 176.117 0.298 0.000 1.114 48 I CA -0.962 60.484 61.300 0.243 0.000 1.038 48 I CB 2.326 40.505 38.000 0.299 0.000 1.238 48 I HN -0.011 nan 8.210 nan 0.000 0.420 49 Y N 3.360 123.718 120.300 0.097 0.000 2.633 49 Y HA 0.783 5.333 4.550 -0.000 0.000 0.339 49 Y C 0.442 176.418 175.900 0.127 0.000 1.045 49 Y CA -1.596 56.545 58.100 0.069 0.000 1.098 49 Y CB 1.068 39.490 38.460 -0.064 0.000 1.296 49 Y HN 0.726 nan 8.280 nan 0.000 0.494 50 A N 0.766 123.749 122.820 0.272 0.000 2.640 50 A HA 0.059 4.379 4.320 -0.000 0.000 0.300 50 A C 1.662 179.313 177.584 0.111 0.000 1.499 50 A CA 2.021 54.147 52.037 0.149 0.000 0.759 50 A CB -2.189 16.840 19.000 0.049 0.000 1.048 50 A HN 2.742 nan 8.150 nan 0.000 0.450 51 A N -2.517 120.405 122.820 0.170 0.000 4.021 51 A HA -0.277 4.043 4.320 -0.000 0.000 0.245 51 A C 2.160 179.893 177.584 0.249 0.000 0.552 51 A CA 2.977 55.170 52.037 0.260 0.000 1.122 51 A CB -2.194 17.026 19.000 0.367 0.000 1.249 51 A HN 2.542 nan 8.150 nan 0.000 0.655 52 S N -3.248 112.518 115.700 0.112 0.000 2.820 52 S HA 0.393 4.863 4.470 -0.000 0.000 0.265 52 S C 0.168 174.742 174.600 -0.042 0.000 1.043 52 S CA 0.791 59.034 58.200 0.071 0.000 1.245 52 S CB 0.043 63.287 63.200 0.073 0.000 1.187 52 S HN 0.821 nan 8.310 nan 0.000 0.673 53 T N 3.747 118.177 114.554 -0.208 0.000 2.749 53 T HA 0.511 4.860 4.350 -0.000 0.000 0.295 53 T C -0.459 174.041 174.700 -0.334 0.000 0.936 53 T CA -0.253 61.613 62.100 -0.390 0.000 1.060 53 T CB 0.766 69.149 68.868 -0.808 0.000 0.904 53 T HN 0.129 nan 8.240 nan 0.000 0.500 54 L N 4.235 125.396 121.223 -0.104 0.000 2.360 54 L HA 0.234 4.574 4.340 -0.000 0.000 0.276 54 L C 0.651 177.601 176.870 0.132 0.000 1.121 54 L CA 0.143 55.000 54.840 0.029 0.000 0.845 54 L CB 0.128 42.217 42.059 0.050 0.000 1.143 54 L HN 0.624 nan 8.230 nan 0.000 0.452 55 D N 0.523 121.056 120.400 0.221 0.000 2.354 55 D HA 0.174 4.814 4.640 -0.000 0.000 0.238 55 D C 0.073 176.444 176.300 0.119 0.000 1.250 55 D CA 0.306 54.453 54.000 0.245 0.000 0.911 55 D CB 0.520 41.401 40.800 0.135 0.000 1.163 55 D HN 0.655 nan 8.370 nan 0.000 0.456 56 S N -0.421 115.328 115.700 0.082 0.000 2.585 56 S HA 0.414 4.883 4.470 -0.000 0.000 0.273 56 S C 1.392 176.012 174.600 0.033 0.000 1.339 56 S CA -0.307 57.924 58.200 0.052 0.000 1.028 56 S CB 1.166 64.387 63.200 0.035 0.000 0.906 56 S HN 0.889 nan 8.310 nan 0.000 0.528 57 G N 0.334 109.154 108.800 0.033 0.000 2.257 57 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.267 57 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.267 57 G C 0.121 175.040 174.900 0.032 0.000 0.984 57 G CA 0.133 45.250 45.100 0.028 0.000 0.626 57 G HN 1.152 nan 8.290 nan 0.000 0.540 58 V N 3.052 122.984 119.914 0.029 0.000 2.470 58 V HA 0.336 4.456 4.120 -0.000 0.000 0.276 58 V C -1.169 174.978 176.094 0.088 0.000 1.040 58 V CA -1.011 61.296 62.300 0.012 0.000 1.008 58 V CB 0.966 32.770 31.823 -0.031 0.000 0.990 58 V HN 0.186 nan 8.190 nan 0.000 0.477 59 P HA -0.003 nan 4.420 nan 0.000 0.263 59 P C 0.479 177.926 177.300 0.246 0.000 1.175 59 P CA -0.080 63.152 63.100 0.220 0.000 0.761 59 P CB 0.484 32.379 31.700 0.324 0.000 0.794 60 K N 2.621 123.107 120.400 0.142 0.000 2.519 60 K HA -0.152 4.168 4.320 -0.000 0.000 0.196 60 K C 1.593 178.247 176.600 0.090 0.000 1.041 60 K CA 0.959 57.309 56.287 0.106 0.000 0.954 60 K CB -0.250 32.286 32.500 0.060 0.000 0.774 60 K HN 0.419 nan 8.250 nan 0.000 0.480 61 R N -1.169 119.380 120.500 0.082 0.000 2.313 61 R HA 0.091 4.431 4.340 -0.000 0.000 0.199 61 R C -0.382 175.813 176.300 -0.174 0.000 0.958 61 R CA 0.124 56.180 56.100 -0.073 0.000 1.047 61 R CB -0.049 30.151 30.300 -0.166 0.000 0.955 61 R HN -0.084 nan 8.270 nan 0.000 0.481 62 F N 1.216 121.156 119.950 -0.016 0.000 2.458 62 F HA 0.467 4.994 4.527 -0.000 0.000 0.330 62 F C 0.166 175.946 175.800 -0.034 0.000 1.082 62 F CA -0.487 57.492 58.000 -0.035 0.000 0.995 62 F CB 2.086 41.087 39.000 0.001 0.000 1.170 62 F HN 0.053 nan 8.300 nan 0.000 0.478 63 S N 0.293 116.073 115.700 0.133 0.000 2.537 63 S HA 0.797 5.267 4.470 -0.000 0.000 0.271 63 S C -0.816 173.800 174.600 0.027 0.000 1.148 63 S CA -1.026 57.214 58.200 0.068 0.000 0.868 63 S CB 1.345 64.562 63.200 0.029 0.000 1.115 63 S HN 0.948 nan 8.310 nan 0.000 0.461 64 G N 0.521 109.360 108.800 0.066 0.000 2.454 64 G HA2 0.764 4.724 3.960 -0.000 0.000 0.329 64 G HA3 0.764 4.724 3.960 -0.000 0.000 0.329 64 G C -0.832 174.135 174.900 0.110 0.000 1.177 64 G CA -0.846 44.324 45.100 0.117 0.000 0.951 64 G HN 1.253 nan 8.290 nan 0.000 0.485 65 S N -0.090 115.695 115.700 0.142 0.000 2.570 65 S HA 0.722 5.192 4.470 -0.000 0.000 0.270 65 S C -1.065 173.582 174.600 0.079 0.000 1.149 65 S CA -1.034 57.217 58.200 0.085 0.000 0.837 65 S CB 2.486 65.705 63.200 0.031 0.000 1.124 65 S HN 0.657 nan 8.310 nan 0.000 0.465 66 R N 0.754 121.235 120.500 -0.032 0.000 2.513 66 R HA 0.610 4.950 4.340 -0.000 0.000 0.301 66 R C -1.568 174.614 176.300 -0.197 0.000 0.968 66 R CA -0.380 55.572 56.100 -0.246 0.000 0.872 66 R CB 1.818 31.941 30.300 -0.294 0.000 1.177 66 R HN 0.767 nan 8.270 nan 0.000 0.444 67 S N 2.177 117.743 115.700 -0.224 0.000 2.539 67 S HA 0.401 4.871 4.470 -0.000 0.000 0.235 67 S C 0.452 174.959 174.600 -0.155 0.000 1.326 67 S CA 0.079 58.199 58.200 -0.133 0.000 1.183 67 S CB 1.355 64.512 63.200 -0.073 0.000 1.073 67 S HN 1.019 nan 8.310 nan 0.000 0.480 68 G N 3.608 112.315 108.800 -0.155 0.000 2.602 68 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.310 68 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.310 68 G C 1.417 176.216 174.900 -0.168 0.000 1.183 68 G CA 0.989 46.016 45.100 -0.122 0.000 0.979 68 G HN 1.211 nan 8.290 nan 0.000 0.545 69 S N 0.558 116.206 115.700 -0.088 0.000 2.387 69 S HA 0.123 4.593 4.470 -0.000 0.000 0.226 69 S C 0.722 175.294 174.600 -0.047 0.000 1.026 69 S CA 1.561 59.745 58.200 -0.026 0.000 0.972 69 S CB -0.096 63.120 63.200 0.026 0.000 0.814 69 S HN 0.609 nan 8.310 nan 0.000 0.477 70 D N 1.594 121.945 120.400 -0.081 0.000 2.383 70 D HA 0.351 4.991 4.640 -0.000 0.000 0.252 70 D C -1.167 175.051 176.300 -0.136 0.000 1.166 70 D CA 0.357 54.346 54.000 -0.018 0.000 0.879 70 D CB 0.183 40.985 40.800 0.003 0.000 1.164 70 D HN 0.370 nan 8.370 nan 0.000 0.462 71 Y N 0.760 121.155 120.300 0.159 0.000 2.335 71 Y HA 0.386 4.936 4.550 -0.000 0.000 0.338 71 Y C 0.218 176.342 175.900 0.374 0.000 0.977 71 Y CA -0.614 57.631 58.100 0.240 0.000 1.114 71 Y CB 1.594 40.184 38.460 0.216 0.000 1.182 71 Y HN 0.121 nan 8.280 nan 0.000 0.463 72 S N 4.137 120.068 115.700 0.385 0.000 2.552 72 S HA 0.448 4.918 4.470 -0.000 0.000 0.314 72 S C -1.350 173.226 174.600 -0.039 0.000 1.099 72 S CA -0.610 57.704 58.200 0.189 0.000 1.070 72 S CB 1.054 64.290 63.200 0.061 0.000 0.998 72 S HN 0.517 nan 8.310 nan 0.000 0.474 73 L N 4.060 124.991 121.223 -0.488 0.000 2.275 73 L HA 0.631 4.971 4.340 -0.000 0.000 0.288 73 L C -0.370 176.251 176.870 -0.415 0.000 1.046 73 L CA 0.488 54.877 54.840 -0.751 0.000 0.805 73 L CB 1.016 42.109 42.059 -1.610 0.000 1.193 73 L HN 0.552 nan 8.230 nan 0.000 0.426 74 T N 6.525 120.930 114.554 -0.248 0.000 2.829 74 T HA 0.596 4.946 4.350 -0.000 0.000 0.280 74 T C -0.215 174.349 174.700 -0.226 0.000 0.999 74 T CA -0.143 61.837 62.100 -0.201 0.000 0.983 74 T CB 0.989 69.779 68.868 -0.130 0.000 0.968 74 T HN 0.445 nan 8.240 nan 0.000 0.446 75 I N 3.306 123.696 120.570 -0.300 0.000 2.390 75 I HA 0.261 4.431 4.170 -0.000 0.000 0.283 75 I C 0.452 176.382 176.117 -0.313 0.000 1.016 75 I CA -0.745 60.278 61.300 -0.461 0.000 1.151 75 I CB 1.390 39.054 38.000 -0.560 0.000 1.293 75 I HN 0.626 nan 8.210 nan 0.000 0.458 76 S N 4.405 119.945 115.700 -0.266 0.000 2.416 76 S HA 0.397 4.867 4.470 -0.000 0.000 0.287 76 S C 0.189 174.682 174.600 -0.177 0.000 1.139 76 S CA -0.387 57.709 58.200 -0.174 0.000 1.058 76 S CB 1.059 64.186 63.200 -0.123 0.000 0.967 76 S HN 0.837 nan 8.310 nan 0.000 0.495 77 S N 3.354 118.965 115.700 -0.148 0.000 3.600 77 S HA -0.151 4.318 4.470 -0.000 0.000 0.695 77 S C -0.207 174.305 174.600 -0.147 0.000 0.535 77 S CA -0.546 57.581 58.200 -0.122 0.000 1.453 77 S CB -1.593 61.550 63.200 -0.095 0.000 0.928 77 S HN 0.934 nan 8.310 nan 0.000 1.029 78 L N 4.245 125.396 121.223 -0.120 0.000 2.456 78 L HA 0.330 4.670 4.340 -0.000 0.000 0.272 78 L C 0.695 177.533 176.870 -0.053 0.000 1.189 78 L CA 0.176 54.956 54.840 -0.099 0.000 0.846 78 L CB 0.435 42.462 42.059 -0.054 0.000 1.111 78 L HN 0.647 nan 8.230 nan 0.000 0.475 79 E N 1.161 121.348 120.200 -0.022 0.000 2.244 79 E HA 0.200 4.550 4.350 -0.000 0.000 0.266 79 E C 0.684 177.319 176.600 0.059 0.000 0.914 79 E CA -0.266 56.143 56.400 0.015 0.000 0.794 79 E CB 1.915 31.634 29.700 0.031 0.000 1.210 79 E HN 0.624 nan 8.360 nan 0.000 0.414 80 S N 1.177 116.905 115.700 0.046 0.000 2.400 80 S HA -0.255 4.215 4.470 -0.000 0.000 0.232 80 S C 1.351 176.024 174.600 0.122 0.000 1.025 80 S CA 1.675 59.908 58.200 0.055 0.000 0.993 80 S CB -0.343 62.861 63.200 0.006 0.000 0.808 80 S HN 0.672 nan 8.310 nan 0.000 0.478 81 E N 1.446 121.718 120.200 0.120 0.000 2.418 81 E HA -0.117 4.233 4.350 -0.000 0.000 0.197 81 E C 0.511 177.239 176.600 0.213 0.000 1.026 81 E CA 0.969 57.458 56.400 0.149 0.000 0.862 81 E CB -0.297 29.475 29.700 0.120 0.000 0.799 81 E HN 0.402 nan 8.360 nan 0.000 0.518 82 D N 0.677 121.230 120.400 0.255 0.000 2.349 82 D HA -0.037 4.603 4.640 -0.000 0.000 0.215 82 D C -0.134 176.394 176.300 0.380 0.000 1.016 82 D CA 0.062 54.282 54.000 0.368 0.000 0.870 82 D CB -0.276 40.733 40.800 0.349 0.000 0.917 82 D HN 0.175 nan 8.370 nan 0.000 0.524 83 F N 2.153 122.198 119.950 0.158 0.000 2.474 83 F HA 0.232 4.759 4.527 -0.000 0.000 0.375 83 F C 0.292 176.155 175.800 0.106 0.000 1.090 83 F CA -0.445 57.632 58.000 0.128 0.000 1.044 83 F CB -0.260 38.777 39.000 0.062 0.000 1.018 83 F HN -0.048 nan 8.300 nan 0.000 0.560 84 A N 4.284 126.901 122.820 -0.339 0.000 2.483 84 A HA 0.517 4.837 4.320 -0.000 0.000 0.306 84 A C -1.670 175.756 177.584 -0.262 0.000 1.137 84 A CA -0.927 50.843 52.037 -0.445 0.000 0.626 84 A CB 0.554 19.306 19.000 -0.413 0.000 1.352 84 A HN 0.390 nan 8.150 nan 0.000 0.508 85 D N -0.239 120.011 120.400 -0.250 0.000 2.256 85 D HA 0.672 5.312 4.640 -0.000 0.000 0.246 85 D C -1.611 174.616 176.300 -0.121 0.000 1.042 85 D CA 0.536 54.491 54.000 -0.075 0.000 0.841 85 D CB 1.012 41.830 40.800 0.030 0.000 1.223 85 D HN 0.309 nan 8.370 nan 0.000 0.470 86 Y N 1.249 121.531 120.300 -0.030 0.000 2.429 86 Y HA 0.523 5.073 4.550 -0.000 0.000 0.342 86 Y C -0.512 175.405 175.900 0.027 0.000 1.004 86 Y CA -0.702 57.484 58.100 0.143 0.000 1.075 86 Y CB 1.185 39.752 38.460 0.179 0.000 1.214 86 Y HN 0.267 nan 8.280 nan 0.000 0.455 87 Y N 0.417 120.926 120.300 0.349 0.000 2.581 87 Y HA 0.628 5.177 4.550 -0.000 0.000 0.345 87 Y C -0.214 175.817 175.900 0.219 0.000 1.036 87 Y CA -1.806 56.443 58.100 0.249 0.000 1.042 87 Y CB 1.520 40.020 38.460 0.065 0.000 1.289 87 Y HN 0.774 nan 8.280 nan 0.000 0.471 88 c N 1.338 119.998 118.600 0.100 0.000 2.529 88 c HA 0.946 5.516 4.570 -0.000 0.000 0.329 88 c C -1.175 172.873 174.090 -0.070 0.000 1.194 88 c CA -0.973 55.099 56.329 -0.429 0.000 1.779 88 c CB 0.979 42.779 42.510 -1.184 0.000 2.322 88 c HN 0.827 nan 8.230 nan 0.000 0.500 89 L N 2.477 123.588 121.223 -0.187 0.000 2.422 89 L HA 0.658 4.998 4.340 -0.000 0.000 0.264 89 L C -0.682 176.072 176.870 -0.193 0.000 0.984 89 L CA -0.131 54.592 54.840 -0.194 0.000 0.819 89 L CB 2.193 44.068 42.059 -0.306 0.000 1.330 89 L HN 0.992 nan 8.230 nan 0.000 0.410 90 Q N 2.999 122.696 119.800 -0.171 0.000 2.290 90 Q HA 0.439 4.779 4.340 -0.000 0.000 0.259 90 Q C -1.200 174.759 176.000 -0.069 0.000 0.941 90 Q CA -0.127 55.582 55.803 -0.156 0.000 0.912 90 Q CB 1.116 29.771 28.738 -0.138 0.000 1.244 90 Q HN 0.614 nan 8.270 nan 0.000 0.441 91 Y N 0.671 120.830 120.300 -0.234 0.000 2.734 91 Y HA 0.759 5.309 4.550 -0.000 0.000 0.278 91 Y C 0.762 176.634 175.900 -0.047 0.000 1.108 91 Y CA -0.454 57.369 58.100 -0.462 0.000 1.211 91 Y CB -0.027 37.991 38.460 -0.736 0.000 1.182 91 Y HN 0.665 nan 8.280 nan 0.000 0.547 92 A N 0.090 122.899 122.820 -0.018 0.000 1.911 92 A HA 0.137 4.457 4.320 -0.000 0.000 0.212 92 A C 1.153 178.808 177.584 0.118 0.000 1.189 92 A CA 0.851 52.903 52.037 0.025 0.000 0.639 92 A CB -0.375 18.547 19.000 -0.129 0.000 0.839 92 A HN 0.361 nan 8.150 nan 0.000 0.449 93 S N -1.107 114.684 115.700 0.152 0.000 2.509 93 S HA 0.416 4.886 4.470 -0.000 0.000 0.297 93 S C 1.156 175.826 174.600 0.116 0.000 1.118 93 S CA 0.083 58.349 58.200 0.110 0.000 1.074 93 S CB 1.366 64.586 63.200 0.033 0.000 1.038 93 S HN 0.377 nan 8.310 nan 0.000 0.498 94 S N 3.356 119.061 115.700 0.008 0.000 2.422 94 S HA -0.119 4.351 4.470 -0.000 0.000 0.241 94 S C -1.825 172.508 174.600 -0.444 0.000 1.076 94 S CA 1.476 59.577 58.200 -0.166 0.000 1.066 94 S CB -1.230 61.910 63.200 -0.101 0.000 0.890 94 S HN 0.702 nan 8.310 nan 0.000 0.465 95 P HA 0.371 nan 4.420 nan 0.000 0.220 95 P C -0.907 176.273 177.300 -0.200 0.000 1.828 95 P CA -0.592 62.335 63.100 -0.289 0.000 1.159 95 P CB -0.009 31.609 31.700 -0.136 0.000 1.758 96 Y N 0.733 120.986 120.300 -0.078 0.000 2.683 96 Y HA 0.305 4.855 4.550 -0.000 0.000 0.340 96 Y C 1.520 177.318 175.900 -0.170 0.000 1.245 96 Y CA -0.281 57.741 58.100 -0.131 0.000 1.485 96 Y CB -0.342 38.007 38.460 -0.185 0.000 1.328 96 Y HN 0.203 nan 8.280 nan 0.000 0.603 97 T N 0.160 114.707 114.554 -0.012 0.000 2.886 97 T HA 0.673 5.023 4.350 -0.000 0.000 0.292 97 T C -0.854 173.794 174.700 -0.086 0.000 1.012 97 T CA -0.906 61.170 62.100 -0.040 0.000 0.982 97 T CB 1.019 69.896 68.868 0.015 0.000 1.018 97 T HN 0.200 nan 8.240 nan 0.000 0.451 98 F N 1.204 121.180 119.950 0.044 0.000 2.380 98 F HA 0.677 5.204 4.527 -0.000 0.000 0.321 98 F C 1.425 177.266 175.800 0.069 0.000 1.103 98 F CA -0.078 57.952 58.000 0.049 0.000 1.067 98 F CB 0.931 39.971 39.000 0.067 0.000 1.265 98 F HN 0.964 nan 8.300 nan 0.000 0.517 99 G N -0.112 108.891 108.800 0.339 0.000 2.562 99 G HA2 0.394 4.354 3.960 -0.000 0.000 0.275 99 G HA3 0.394 4.354 3.960 -0.000 0.000 0.275 99 G C 0.946 175.992 174.900 0.242 0.000 1.196 99 G CA -0.300 44.919 45.100 0.199 0.000 0.908 99 G HN 0.906 nan 8.290 nan 0.000 0.524 100 G N -1.256 107.628 108.800 0.140 0.000 2.509 100 G HA2 0.433 4.393 3.960 -0.000 0.000 0.218 100 G HA3 0.433 4.393 3.960 -0.000 0.000 0.218 100 G C 1.053 175.948 174.900 -0.008 0.000 1.124 100 G CA 1.037 46.200 45.100 0.104 0.000 0.776 100 G HN 2.000 nan 8.290 nan 0.000 0.547 101 G N -2.158 106.562 108.800 -0.134 0.000 2.663 101 G HA2 0.185 4.145 3.960 -0.000 0.000 0.686 101 G HA3 0.185 4.145 3.960 -0.000 0.000 0.686 101 G C -0.599 174.147 174.900 -0.257 0.000 1.288 101 G CA -0.335 44.425 45.100 -0.568 0.000 0.836 101 G HN 0.737 nan 8.290 nan 0.000 0.584 102 T N 1.339 115.738 114.554 -0.258 0.000 3.050 102 T HA 0.504 4.854 4.350 -0.000 0.000 0.310 102 T C -0.299 174.379 174.700 -0.035 0.000 0.978 102 T CA -0.690 61.373 62.100 -0.062 0.000 1.013 102 T CB 1.389 70.279 68.868 0.036 0.000 1.000 102 T HN 0.572 nan 8.240 nan 0.000 0.447 103 K N 2.831 123.217 120.400 -0.023 0.000 2.310 103 K HA 0.381 4.701 4.320 -0.000 0.000 0.290 103 K C -0.392 176.253 176.600 0.074 0.000 1.077 103 K CA -0.322 55.974 56.287 0.015 0.000 0.922 103 K CB 0.283 32.797 32.500 0.023 0.000 1.057 103 K HN 0.526 nan 8.250 nan 0.000 0.479 104 L N 2.393 123.681 121.223 0.108 0.000 2.264 104 L HA 0.290 4.630 4.340 -0.000 0.000 0.289 104 L C -0.211 176.822 176.870 0.271 0.000 1.044 104 L CA -0.239 54.699 54.840 0.164 0.000 0.807 104 L CB 0.800 42.975 42.059 0.194 0.000 1.192 104 L HN 0.573 nan 8.230 nan 0.000 0.425 105 E N 5.615 125.978 120.200 0.272 0.000 2.179 105 E HA 0.325 4.675 4.350 -0.000 0.000 0.275 105 E C -1.043 175.722 176.600 0.275 0.000 0.945 105 E CA -0.739 55.872 56.400 0.351 0.000 0.792 105 E CB 1.756 31.644 29.700 0.313 0.000 1.125 105 E HN 0.617 nan 8.360 nan 0.000 0.397 106 I N 5.248 125.951 120.570 0.222 0.000 2.291 106 I HA 0.042 4.212 4.170 -0.000 0.000 0.292 106 I C 0.299 176.458 176.117 0.070 0.000 1.064 106 I CA -0.715 60.642 61.300 0.095 0.000 1.269 106 I CB 0.642 38.628 38.000 -0.024 0.000 1.418 106 I HN 0.387 nan 8.210 nan 0.000 0.485 107 L N 8.516 129.796 121.223 0.095 0.000 2.559 107 L HA 0.136 4.476 4.340 -0.000 0.000 0.282 107 L C 0.189 176.969 176.870 -0.150 0.000 1.232 107 L CA 1.046 55.950 54.840 0.108 0.000 0.885 107 L CB -0.051 42.066 42.059 0.096 0.000 1.131 107 L HN 0.680 nan 8.230 nan 0.000 0.498 108 R N 2.819 123.047 120.500 -0.453 0.000 2.752 108 R HA 0.513 4.853 4.340 -0.000 0.000 0.271 108 R C -0.556 175.468 176.300 -0.459 0.000 1.026 108 R CA -0.284 55.435 56.100 -0.635 0.000 0.901 108 R CB 1.059 30.809 30.300 -0.917 0.000 1.243 108 R HN 0.805 nan 8.270 nan 0.000 0.463 109 G N -0.028 108.629 108.800 -0.238 0.000 2.484 109 G HA2 0.294 4.254 3.960 -0.000 0.000 0.235 109 G HA3 0.294 4.254 3.960 -0.000 0.000 0.235 109 G C 0.174 175.121 174.900 0.079 0.000 1.282 109 G CA 0.120 45.192 45.100 -0.046 0.000 0.857 109 G HN 0.647 nan 8.290 nan 0.000 0.571 110 G N -0.424 108.499 108.800 0.204 0.000 2.380 110 G HA2 0.596 4.556 3.960 -0.000 0.000 0.242 110 G HA3 0.596 4.556 3.960 -0.000 0.000 0.242 110 G C 0.083 175.148 174.900 0.276 0.000 1.298 110 G CA 0.611 45.907 45.100 0.327 0.000 0.878 110 G HN 1.235 nan 8.290 nan 0.000 0.542 111 A N 1.485 124.533 122.820 0.380 0.000 2.374 111 A HA 0.827 5.146 4.320 -0.000 0.000 0.305 111 A C 0.182 177.940 177.584 0.290 0.000 1.053 111 A CA -0.088 52.114 52.037 0.275 0.000 0.726 111 A CB 1.538 20.677 19.000 0.232 0.000 1.229 111 A HN 1.795 nan 8.150 nan 0.000 0.431 112 A N 4.198 127.135 122.820 0.195 0.000 2.331 112 A HA 0.746 5.066 4.320 -0.000 0.000 0.283 112 A C -2.167 175.460 177.584 0.071 0.000 1.142 112 A CA -1.489 50.628 52.037 0.135 0.000 0.812 112 A CB -0.179 18.892 19.000 0.119 0.000 1.074 112 A HN 0.633 nan 8.150 nan 0.000 0.497 113 P HA 0.165 nan 4.420 nan 0.000 0.272 113 P C -0.423 176.901 177.300 0.040 0.000 1.240 113 P CA 0.108 63.223 63.100 0.025 0.000 0.791 113 P CB 0.563 32.095 31.700 -0.281 0.000 0.978 114 T N 1.041 115.646 114.554 0.086 0.000 2.842 114 T HA 0.311 4.661 4.350 -0.000 0.000 0.308 114 T C -0.001 174.747 174.700 0.080 0.000 1.041 114 T CA -0.372 61.770 62.100 0.070 0.000 0.964 114 T CB 0.320 69.237 68.868 0.081 0.000 0.972 114 T HN 0.062 nan 8.240 nan 0.000 0.460 115 V N 3.463 123.400 119.914 0.039 0.000 2.567 115 V HA 0.662 4.782 4.120 -0.000 0.000 0.289 115 V C 0.187 176.312 176.094 0.051 0.000 1.049 115 V CA -0.402 61.919 62.300 0.034 0.000 0.969 115 V CB 1.671 33.471 31.823 -0.037 0.000 0.995 115 V HN 0.943 nan 8.190 nan 0.000 0.471 116 S N 3.974 119.729 115.700 0.090 0.000 2.546 116 S HA 0.650 5.120 4.470 -0.000 0.000 0.272 116 S C -0.783 173.824 174.600 0.013 0.000 1.140 116 S CA -0.413 57.814 58.200 0.045 0.000 0.920 116 S CB 1.946 65.268 63.200 0.205 0.000 1.083 116 S HN 0.645 nan 8.310 nan 0.000 0.476 117 I N 2.059 122.516 120.570 -0.189 0.000 2.693 117 I HA 0.739 4.909 4.170 -0.000 0.000 0.303 117 I C -1.906 173.932 176.117 -0.465 0.000 1.025 117 I CA -1.047 60.206 61.300 -0.079 0.000 1.086 117 I CB 1.204 39.265 38.000 0.101 0.000 1.268 117 I HN 0.604 nan 8.210 nan 0.000 0.440 118 F N 5.768 125.639 119.950 -0.131 0.000 2.585 118 F HA 0.496 5.023 4.527 -0.000 0.000 0.319 118 F C -2.374 173.215 175.800 -0.352 0.000 1.165 118 F CA -1.920 55.929 58.000 -0.252 0.000 0.949 118 F CB 1.361 40.233 39.000 -0.213 0.000 1.218 118 F HN 0.213 nan 8.300 nan 0.000 0.453 119 P HA 0.240 nan 4.420 nan 0.000 0.273 119 P C -2.570 174.582 177.300 -0.247 0.000 1.250 119 P CA -1.130 61.627 63.100 -0.571 0.000 0.793 119 P CB 0.179 31.432 31.700 -0.746 0.000 1.011 120 P HA 0.043 nan 4.420 nan 0.000 0.269 120 P C -0.134 177.068 177.300 -0.164 0.000 1.215 120 P CA 0.116 63.036 63.100 -0.300 0.000 0.780 120 P CB 0.229 31.600 31.700 -0.548 0.000 0.898 121 S N 0.415 116.042 115.700 -0.121 0.000 2.617 121 S HA 0.160 4.630 4.470 -0.000 0.000 0.269 121 S C 1.157 175.724 174.600 -0.055 0.000 1.292 121 S CA -0.172 57.988 58.200 -0.067 0.000 1.010 121 S CB 0.526 63.694 63.200 -0.053 0.000 0.944 121 S HN 0.316 nan 8.310 nan 0.000 0.536 122 S N 1.547 117.231 115.700 -0.027 0.000 2.382 122 S HA -0.119 4.351 4.470 -0.000 0.000 0.228 122 S C 1.627 176.216 174.600 -0.018 0.000 1.027 122 S CA 1.560 59.753 58.200 -0.012 0.000 0.991 122 S CB -0.629 62.571 63.200 -0.000 0.000 0.823 122 S HN 0.851 nan 8.310 nan 0.000 0.469 123 E N 1.386 121.572 120.200 -0.023 0.000 2.085 123 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 123 E C 2.212 178.793 176.600 -0.032 0.000 0.994 123 E CA 1.159 57.545 56.400 -0.023 0.000 0.801 123 E CB -0.193 29.493 29.700 -0.024 0.000 0.743 123 E HN 0.572 nan 8.360 nan 0.000 0.453 124 Q N 0.244 120.015 119.800 -0.049 0.000 2.046 124 Q HA -0.147 4.193 4.340 -0.000 0.000 0.200 124 Q C 2.145 178.112 176.000 -0.056 0.000 0.975 124 Q CA 1.071 56.837 55.803 -0.062 0.000 0.836 124 Q CB -0.054 28.628 28.738 -0.094 0.000 0.896 124 Q HN 0.278 nan 8.270 nan 0.000 0.428 125 L N 0.435 121.624 121.223 -0.057 0.000 2.043 125 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 125 L C 2.789 179.654 176.870 -0.007 0.000 1.075 125 L CA 1.838 56.660 54.840 -0.030 0.000 0.752 125 L CB -1.029 41.028 42.059 -0.003 0.000 0.891 125 L HN 0.466 nan 8.230 nan 0.000 0.432 126 T N -4.382 110.168 114.554 -0.007 0.000 2.881 126 T HA -0.145 4.204 4.350 -0.000 0.000 0.270 126 T C 1.852 176.549 174.700 -0.005 0.000 1.068 126 T CA 1.520 63.620 62.100 -0.001 0.000 1.131 126 T CB -0.367 68.501 68.868 -0.002 0.000 0.871 126 T HN 0.228 nan 8.240 nan 0.000 0.479 127 S N 0.634 116.326 115.700 -0.013 0.000 2.481 127 S HA 0.356 4.826 4.470 -0.000 0.000 0.231 127 S C 1.752 176.345 174.600 -0.012 0.000 0.996 127 S CA 0.627 58.818 58.200 -0.014 0.000 0.942 127 S CB -0.397 62.789 63.200 -0.022 0.000 0.768 127 S HN 1.085 nan 8.310 nan 0.000 0.520 128 G N 0.426 109.220 108.800 -0.010 0.000 2.148 128 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.203 128 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.203 128 G C 0.088 174.982 174.900 -0.010 0.000 0.993 128 G CA -0.354 44.745 45.100 -0.002 0.000 0.661 128 G HN 0.856 nan 8.290 nan 0.000 0.518 129 G N -1.208 107.573 108.800 -0.032 0.000 2.730 129 G HA2 0.974 4.934 3.960 -0.000 0.000 0.289 129 G HA3 0.974 4.934 3.960 -0.000 0.000 0.289 129 G C -0.673 174.163 174.900 -0.108 0.000 1.341 129 G CA -0.071 44.996 45.100 -0.054 0.000 0.932 129 G HN 1.716 nan 8.290 nan 0.000 0.481 130 A N 0.089 122.817 122.820 -0.154 0.000 2.476 130 A HA 0.722 5.042 4.320 -0.000 0.000 0.280 130 A C -0.509 176.893 177.584 -0.303 0.000 1.081 130 A CA -0.409 51.441 52.037 -0.312 0.000 0.753 130 A CB 1.337 20.069 19.000 -0.447 0.000 1.248 130 A HN 0.797 nan 8.150 nan 0.000 0.424 131 S N 0.959 116.478 115.700 -0.303 0.000 2.449 131 S HA 0.600 5.069 4.470 -0.000 0.000 0.310 131 S C -0.316 174.108 174.600 -0.293 0.000 1.096 131 S CA -0.465 57.577 58.200 -0.265 0.000 1.095 131 S CB 1.437 64.525 63.200 -0.187 0.000 1.007 131 S HN 0.678 nan 8.310 nan 0.000 0.474 132 V N 4.253 123.977 119.914 -0.317 0.000 2.357 132 V HA 0.444 4.564 4.120 -0.000 0.000 0.284 132 V C -0.181 175.816 176.094 -0.161 0.000 1.018 132 V CA -0.650 61.528 62.300 -0.204 0.000 0.841 132 V CB 1.393 33.126 31.823 -0.151 0.000 0.991 132 V HN 0.645 nan 8.190 nan 0.000 0.437 133 V N 3.842 123.747 119.914 -0.015 0.000 2.532 133 V HA 0.489 4.609 4.120 -0.000 0.000 0.295 133 V C -0.136 176.021 176.094 0.106 0.000 1.041 133 V CA -0.393 61.877 62.300 -0.049 0.000 0.926 133 V CB 1.860 33.468 31.823 -0.360 0.000 0.992 133 V HN 0.985 nan 8.190 nan 0.000 0.457 134 c N 5.400 124.056 118.600 0.093 0.000 2.482 134 c HA 0.735 5.305 4.570 -0.000 0.000 0.317 134 c C -1.064 172.988 174.090 -0.062 0.000 1.197 134 c CA -0.679 55.691 56.329 0.067 0.000 1.432 134 c CB 0.552 43.121 42.510 0.100 0.000 2.062 134 c HN 0.676 nan 8.230 nan 0.000 0.471 135 F N 6.072 126.139 119.950 0.194 0.000 2.444 135 F HA 0.611 5.138 4.527 -0.000 0.000 0.342 135 F C -0.051 175.794 175.800 0.075 0.000 1.121 135 F CA -1.207 56.861 58.000 0.113 0.000 0.997 135 F CB 1.389 40.468 39.000 0.132 0.000 1.130 135 F HN 0.190 nan 8.300 nan 0.000 0.454 136 L N 4.173 125.543 121.223 0.245 0.000 2.313 136 L HA 0.400 4.740 4.340 -0.000 0.000 0.273 136 L C -0.516 176.545 176.870 0.318 0.000 1.028 136 L CA -0.284 54.642 54.840 0.143 0.000 0.871 136 L CB 0.416 42.424 42.059 -0.085 0.000 1.242 136 L HN 0.620 nan 8.230 nan 0.000 0.434 137 N N 2.588 121.443 118.700 0.258 0.000 2.456 137 N HA 0.301 5.040 4.740 -0.000 0.000 0.296 137 N C -0.227 175.419 175.510 0.226 0.000 1.102 137 N CA -0.770 52.413 53.050 0.222 0.000 0.924 137 N CB 0.821 39.368 38.487 0.101 0.000 1.186 137 N HN 0.449 nan 8.380 nan 0.000 0.492 138 N N 0.165 118.922 118.700 0.095 0.000 2.696 138 N HA -0.206 4.534 4.740 -0.000 0.000 0.256 138 N C -1.400 174.186 175.510 0.127 0.000 1.031 138 N CA 0.489 53.559 53.050 0.032 0.000 0.730 138 N CB -1.336 37.169 38.487 0.029 0.000 0.894 138 N HN 0.386 nan 8.380 nan 0.000 0.544 139 F N -1.902 118.085 119.950 0.063 0.000 2.572 139 F HA 0.862 5.389 4.527 -0.000 0.000 0.342 139 F C -0.245 175.704 175.800 0.248 0.000 1.064 139 F CA -1.456 56.557 58.000 0.023 0.000 1.008 139 F CB 1.147 39.977 39.000 -0.283 0.000 1.303 139 F HN -0.001 nan 8.300 nan 0.000 0.492 140 Y N 1.416 121.953 120.300 0.395 0.000 2.409 140 Y HA 0.412 4.962 4.550 -0.000 0.000 0.321 140 Y C -2.980 173.247 175.900 0.545 0.000 1.209 140 Y CA -2.182 56.169 58.100 0.419 0.000 1.086 140 Y CB 2.027 40.633 38.460 0.243 0.000 1.320 140 Y HN 0.518 nan 8.280 nan 0.000 0.440 141 P HA 0.090 nan 4.420 nan 0.000 0.275 141 P C -0.068 177.260 177.300 0.047 0.000 1.270 141 P CA -0.043 62.774 63.100 -0.472 0.000 0.791 141 P CB 1.245 32.726 31.700 -0.365 0.000 1.089 142 K N -0.580 119.626 120.400 -0.323 0.000 2.211 142 K HA -0.056 4.264 4.320 -0.000 0.000 0.203 142 K C 0.106 176.819 176.600 0.189 0.000 1.050 142 K CA 0.738 56.831 56.287 -0.324 0.000 0.945 142 K CB -0.251 31.699 32.500 -0.916 0.000 0.732 142 K HN 0.419 nan 8.250 nan 0.000 0.451 143 D N 1.532 121.977 120.400 0.076 0.000 2.412 143 D HA 0.023 4.663 4.640 -0.000 0.000 0.257 143 D C -0.207 176.250 176.300 0.262 0.000 1.217 143 D CA 0.751 54.815 54.000 0.108 0.000 0.897 143 D CB 0.705 41.498 40.800 -0.011 0.000 1.132 143 D HN 0.222 nan 8.370 nan 0.000 0.493 144 I N 1.880 122.603 120.570 0.256 0.000 3.004 144 I HA 0.255 4.425 4.170 -0.000 0.000 0.305 144 I C -1.621 174.576 176.117 0.133 0.000 1.312 144 I CA -0.799 60.589 61.300 0.146 0.000 0.992 144 I CB 2.610 40.511 38.000 -0.165 0.000 1.282 144 I HN 0.027 nan 8.210 nan 0.000 0.449 145 N N 3.779 122.505 118.700 0.044 0.000 2.410 145 N HA 0.606 5.346 4.740 -0.000 0.000 0.287 145 N C -1.807 173.692 175.510 -0.019 0.000 1.044 145 N CA -0.283 52.794 53.050 0.046 0.000 0.881 145 N CB 2.262 40.767 38.487 0.030 0.000 1.405 145 N HN 0.252 nan 8.380 nan 0.000 0.490 146 V N 3.134 123.042 119.914 -0.010 0.000 2.384 146 V HA 0.455 4.575 4.120 -0.000 0.000 0.287 146 V C -0.057 175.983 176.094 -0.091 0.000 1.020 146 V CA -0.658 61.578 62.300 -0.107 0.000 0.850 146 V CB 1.386 33.126 31.823 -0.138 0.000 0.987 146 V HN 0.514 nan 8.190 nan 0.000 0.436 147 K N 3.373 123.673 120.400 -0.167 0.000 2.221 147 K HA 0.487 4.807 4.320 -0.000 0.000 0.258 147 K C -1.478 174.997 176.600 -0.209 0.000 0.944 147 K CA -0.511 55.721 56.287 -0.092 0.000 0.823 147 K CB 1.827 34.295 32.500 -0.054 0.000 1.113 147 K HN 0.606 nan 8.250 nan 0.000 0.431 148 W N 2.213 123.522 121.300 0.015 0.000 2.551 148 W HA 0.376 5.036 4.660 -0.000 0.000 0.330 148 W C -0.324 176.191 176.519 -0.007 0.000 1.063 148 W CA -0.490 56.868 57.345 0.021 0.000 1.222 148 W CB 1.475 30.960 29.460 0.041 0.000 1.349 148 W HN 0.213 nan 8.180 nan 0.000 0.536 149 K N 4.140 124.678 120.400 0.230 0.000 2.637 149 K HA 0.401 4.721 4.320 -0.000 0.000 0.248 149 K C -1.007 175.581 176.600 -0.020 0.000 0.971 149 K CA -0.592 55.734 56.287 0.066 0.000 0.858 149 K CB 1.692 34.188 32.500 -0.007 0.000 1.170 149 K HN 0.329 nan 8.250 nan 0.000 0.443 150 I N 3.775 124.269 120.570 -0.127 0.000 2.325 150 I HA 0.045 4.215 4.170 -0.000 0.000 0.291 150 I C 0.277 176.185 176.117 -0.349 0.000 1.019 150 I CA 0.142 61.203 61.300 -0.398 0.000 1.302 150 I CB 0.672 38.397 38.000 -0.459 0.000 1.401 150 I HN 0.763 nan 8.210 nan 0.000 0.485 151 D N 4.647 124.821 120.400 -0.377 0.000 3.845 151 D HA -0.235 4.405 4.640 -0.000 0.000 0.144 151 D C 1.357 177.566 176.300 -0.152 0.000 0.889 151 D CA 1.942 55.808 54.000 -0.225 0.000 1.096 151 D CB -0.970 39.736 40.800 -0.157 0.000 0.515 151 D HN 0.722 nan 8.370 nan 0.000 0.525 152 G N -0.633 108.100 108.800 -0.111 0.000 2.510 152 G HA2 0.170 4.130 3.960 -0.000 0.000 0.212 152 G HA3 0.170 4.130 3.960 -0.000 0.000 0.212 152 G C 0.395 175.253 174.900 -0.070 0.000 1.151 152 G CA 0.975 46.029 45.100 -0.078 0.000 0.817 152 G HN 0.428 nan 8.290 nan 0.000 0.534 153 S N 0.691 116.343 115.700 -0.081 0.000 2.558 153 S HA 0.141 4.611 4.470 -0.000 0.000 0.288 153 S C 0.115 174.689 174.600 -0.043 0.000 1.318 153 S CA -0.133 58.030 58.200 -0.063 0.000 1.056 153 S CB 1.326 64.481 63.200 -0.075 0.000 0.853 153 S HN 0.451 nan 8.310 nan 0.000 0.505 154 E N 1.313 121.505 120.200 -0.013 0.000 2.229 154 E HA 0.208 4.558 4.350 -0.000 0.000 0.283 154 E C -0.188 176.433 176.600 0.036 0.000 1.030 154 E CA -0.612 55.802 56.400 0.024 0.000 0.836 154 E CB 0.556 30.271 29.700 0.024 0.000 1.068 154 E HN 0.298 nan 8.360 nan 0.000 0.401 155 R N 2.644 123.194 120.500 0.083 0.000 2.338 155 R HA 0.103 4.443 4.340 -0.000 0.000 0.317 155 R C -0.130 176.236 176.300 0.110 0.000 0.968 155 R CA -0.122 56.021 56.100 0.073 0.000 0.849 155 R CB 0.842 31.180 30.300 0.063 0.000 1.128 155 R HN 0.491 nan 8.270 nan 0.000 0.448 156 Q N 1.220 121.063 119.800 0.072 0.000 2.353 156 Q HA 0.350 4.690 4.340 -0.000 0.000 0.240 156 Q C -0.369 175.666 176.000 0.058 0.000 0.868 156 Q CA 0.093 55.944 55.803 0.081 0.000 0.944 156 Q CB 0.109 28.885 28.738 0.064 0.000 1.104 156 Q HN 0.369 nan 8.270 nan 0.000 0.531 157 N N 0.959 119.679 118.700 0.033 0.000 2.518 157 N HA 0.454 5.194 4.740 -0.000 0.000 0.283 157 N C 0.707 176.212 175.510 -0.007 0.000 1.119 157 N CA 0.792 53.852 53.050 0.017 0.000 0.983 157 N CB 1.313 39.808 38.487 0.013 0.000 1.139 157 N HN 0.398 nan 8.380 nan 0.000 0.465 158 G N -0.397 108.396 108.800 -0.012 0.000 2.179 158 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.260 158 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.260 158 G C -0.101 174.753 174.900 -0.076 0.000 0.977 158 G CA 0.287 45.361 45.100 -0.044 0.000 0.641 158 G HN 0.456 nan 8.290 nan 0.000 0.533 159 V N 1.787 121.677 119.914 -0.039 0.000 2.649 159 V HA 0.681 4.801 4.120 -0.000 0.000 0.292 159 V C 0.503 176.615 176.094 0.031 0.000 1.055 159 V CA -0.534 61.749 62.300 -0.028 0.000 1.023 159 V CB 1.876 33.753 31.823 0.090 0.000 0.992 159 V HN 0.363 nan 8.190 nan 0.000 0.480 160 L N 4.716 125.962 121.223 0.038 0.000 2.457 160 L HA 0.593 4.933 4.340 -0.000 0.000 0.266 160 L C -0.933 175.993 176.870 0.093 0.000 0.979 160 L CA -0.157 54.722 54.840 0.064 0.000 0.857 160 L CB 1.484 43.558 42.059 0.025 0.000 1.213 160 L HN 0.661 nan 8.230 nan 0.000 0.418 161 N N 2.079 120.861 118.700 0.137 0.000 2.477 161 N HA 0.646 5.386 4.740 -0.000 0.000 0.284 161 N C -0.877 174.709 175.510 0.126 0.000 1.182 161 N CA -0.334 52.770 53.050 0.090 0.000 0.949 161 N CB 1.950 40.508 38.487 0.118 0.000 1.204 161 N HN 0.502 nan 8.380 nan 0.000 0.526 162 S N -0.273 115.402 115.700 -0.042 0.000 2.605 162 S HA 0.359 4.829 4.470 -0.000 0.000 0.279 162 S C -1.718 172.898 174.600 0.027 0.000 1.166 162 S CA -0.763 57.523 58.200 0.143 0.000 0.975 162 S CB 0.297 63.569 63.200 0.120 0.000 1.111 162 S HN 0.414 nan 8.310 nan 0.000 0.465 163 W N 2.047 123.427 121.300 0.133 0.000 2.415 163 W HA 0.435 5.095 4.660 -0.000 0.000 0.355 163 W C 0.371 176.969 176.519 0.133 0.000 1.161 163 W CA -0.714 56.722 57.345 0.152 0.000 1.315 163 W CB 1.860 31.403 29.460 0.140 0.000 1.261 163 W HN 0.456 nan 8.180 nan 0.000 0.636 164 T N 2.245 117.014 114.554 0.357 0.000 2.829 164 T HA 0.117 4.466 4.350 -0.000 0.000 0.282 164 T C -0.236 174.653 174.700 0.315 0.000 0.990 164 T CA -0.545 61.690 62.100 0.225 0.000 1.028 164 T CB 0.670 69.593 68.868 0.092 0.000 0.951 164 T HN 0.124 nan 8.240 nan 0.000 0.460 165 D N 2.361 122.894 120.400 0.222 0.000 2.382 165 D HA 0.036 4.676 4.640 -0.000 0.000 0.240 165 D C 0.567 176.908 176.300 0.069 0.000 1.146 165 D CA -0.036 54.111 54.000 0.246 0.000 0.897 165 D CB 0.524 41.444 40.800 0.200 0.000 1.197 165 D HN 0.509 nan 8.370 nan 0.000 0.432 166 Q N 1.144 120.911 119.800 -0.054 0.000 2.308 166 Q HA -0.139 4.201 4.340 -0.000 0.000 0.313 166 Q C -0.584 175.195 176.000 -0.367 0.000 1.075 166 Q CA 0.208 55.638 55.803 -0.621 0.000 0.995 166 Q CB 0.336 28.805 28.738 -0.448 0.000 1.107 166 Q HN 0.281 nan 8.270 nan 0.000 0.380 167 D N 1.707 121.839 120.400 -0.445 0.000 2.434 167 D HA -0.035 4.605 4.640 -0.000 0.000 0.252 167 D C 0.819 176.877 176.300 -0.403 0.000 1.185 167 D CA 0.592 54.416 54.000 -0.293 0.000 0.886 167 D CB 0.785 41.438 40.800 -0.244 0.000 1.148 167 D HN 0.580 nan 8.370 nan 0.000 0.483 168 S N 3.017 118.564 115.700 -0.255 0.000 2.465 168 S HA -0.204 4.266 4.470 -0.000 0.000 0.241 168 S C 1.321 175.797 174.600 -0.207 0.000 1.000 168 S CA 0.879 58.921 58.200 -0.263 0.000 0.964 168 S CB -0.032 63.265 63.200 0.161 0.000 0.763 168 S HN 0.506 nan 8.310 nan 0.000 0.512 169 K N 1.210 121.508 120.400 -0.170 0.000 2.190 169 K HA 0.080 4.400 4.320 -0.000 0.000 0.202 169 K C 1.126 177.636 176.600 -0.150 0.000 1.045 169 K CA 1.004 57.216 56.287 -0.125 0.000 0.976 169 K CB 0.061 32.513 32.500 -0.080 0.000 0.849 169 K HN 0.495 nan 8.250 nan 0.000 0.468 170 D N -0.929 119.366 120.400 -0.176 0.000 2.469 170 D HA 0.086 4.726 4.640 -0.000 0.000 0.215 170 D C -0.378 175.789 176.300 -0.221 0.000 1.154 170 D CA -0.084 53.817 54.000 -0.166 0.000 0.832 170 D CB 0.530 41.261 40.800 -0.116 0.000 1.008 170 D HN -0.095 nan 8.370 nan 0.000 0.506 171 S N -0.574 114.938 115.700 -0.314 0.000 3.521 171 S HA -0.169 4.301 4.470 -0.000 0.000 0.328 171 S C 0.455 174.874 174.600 -0.301 0.000 1.165 171 S CA 1.140 59.113 58.200 -0.379 0.000 0.941 171 S CB -2.587 60.406 63.200 -0.344 0.000 0.951 171 S HN 0.845 nan 8.310 nan 0.000 0.539 172 T N -1.245 113.129 114.554 -0.299 0.000 2.940 172 T HA 0.772 5.122 4.350 -0.000 0.000 0.288 172 T C -0.385 174.044 174.700 -0.452 0.000 1.033 172 T CA -0.724 61.246 62.100 -0.217 0.000 1.033 172 T CB 1.263 70.071 68.868 -0.100 0.000 1.079 172 T HN 0.142 nan 8.240 nan 0.000 0.496 173 Y N -0.141 119.937 120.300 -0.370 0.000 2.534 173 Y HA 0.703 5.253 4.550 -0.000 0.000 0.329 173 Y C 0.656 176.122 175.900 -0.723 0.000 1.154 173 Y CA -0.923 56.888 58.100 -0.481 0.000 1.192 173 Y CB 2.245 40.400 38.460 -0.509 0.000 1.275 173 Y HN 0.765 nan 8.280 nan 0.000 0.491 174 S N 1.721 117.302 115.700 -0.198 0.000 2.540 174 S HA 0.609 5.079 4.470 -0.000 0.000 0.275 174 S C -1.245 173.393 174.600 0.064 0.000 1.123 174 S CA -0.854 57.324 58.200 -0.036 0.000 0.907 174 S CB 1.701 64.885 63.200 -0.027 0.000 1.081 174 S HN 0.602 nan 8.310 nan 0.000 0.476 175 M N 2.091 121.794 119.600 0.171 0.000 2.591 175 M HA 0.616 5.096 4.480 -0.000 0.000 0.306 175 M C -1.239 175.083 176.300 0.036 0.000 1.190 175 M CA -0.438 54.794 55.300 -0.115 0.000 0.889 175 M CB 2.148 34.522 32.600 -0.376 0.000 1.728 175 M HN 0.647 nan 8.290 nan 0.000 0.458 176 S N 1.564 117.257 115.700 -0.012 0.000 2.594 176 S HA 0.630 5.100 4.470 -0.000 0.000 0.296 176 S C -1.493 173.143 174.600 0.061 0.000 1.124 176 S CA -0.428 57.894 58.200 0.203 0.000 1.011 176 S CB 1.695 65.067 63.200 0.287 0.000 1.016 176 S HN 0.700 nan 8.310 nan 0.000 0.485 177 S N 2.836 118.614 115.700 0.130 0.000 2.532 177 S HA 0.785 5.255 4.470 -0.000 0.000 0.299 177 S C -1.246 173.509 174.600 0.259 0.000 1.105 177 S CA -0.316 58.022 58.200 0.230 0.000 1.018 177 S CB 1.482 64.900 63.200 0.363 0.000 1.021 177 S HN 0.745 nan 8.310 nan 0.000 0.483 178 T N 4.434 119.045 114.554 0.095 0.000 2.937 178 T HA 0.406 4.756 4.350 -0.000 0.000 0.297 178 T C -1.269 173.235 174.700 -0.327 0.000 0.991 178 T CA -0.414 61.614 62.100 -0.121 0.000 0.990 178 T CB 1.160 69.976 68.868 -0.088 0.000 0.991 178 T HN 0.515 nan 8.240 nan 0.000 0.440 179 L N 3.819 124.620 121.223 -0.704 0.000 2.275 179 L HA 0.689 5.029 4.340 -0.000 0.000 0.288 179 L C -0.397 176.235 176.870 -0.397 0.000 1.046 179 L CA 0.324 54.745 54.840 -0.698 0.000 0.805 179 L CB 1.093 42.446 42.059 -1.177 0.000 1.193 179 L HN 0.608 nan 8.230 nan 0.000 0.426 180 T N 6.645 121.055 114.554 -0.241 0.000 2.833 180 T HA 0.676 5.026 4.350 -0.000 0.000 0.297 180 T C -0.574 174.064 174.700 -0.104 0.000 1.015 180 T CA -0.292 61.708 62.100 -0.167 0.000 0.963 180 T CB 0.686 69.481 68.868 -0.123 0.000 0.955 180 T HN 0.391 nan 8.240 nan 0.000 0.449 181 L N 1.859 123.032 121.223 -0.083 0.000 2.301 181 L HA 0.723 5.063 4.340 -0.000 0.000 0.264 181 L C 1.041 177.909 176.870 -0.003 0.000 1.016 181 L CA -1.212 53.623 54.840 -0.008 0.000 0.821 181 L CB 0.896 42.999 42.059 0.075 0.000 1.346 181 L HN 0.610 nan 8.230 nan 0.000 0.429 182 T N -3.141 111.433 114.554 0.032 0.000 2.748 182 T HA 0.125 4.474 4.350 -0.000 0.000 0.304 182 T C 0.925 175.663 174.700 0.064 0.000 1.041 182 T CA -0.292 61.827 62.100 0.031 0.000 1.033 182 T CB 0.722 69.614 68.868 0.039 0.000 0.995 182 T HN 0.730 nan 8.240 nan 0.000 0.536 183 K N 0.175 120.607 120.400 0.054 0.000 2.097 183 K HA -0.167 4.153 4.320 -0.000 0.000 0.206 183 K C 1.523 178.206 176.600 0.139 0.000 1.049 183 K CA 1.654 57.998 56.287 0.095 0.000 0.933 183 K CB -0.304 32.233 32.500 0.060 0.000 0.717 183 K HN 0.604 nan 8.250 nan 0.000 0.442 184 D N 1.036 121.491 120.400 0.091 0.000 2.104 184 D HA -0.166 4.474 4.640 -0.000 0.000 0.194 184 D C 1.739 178.094 176.300 0.092 0.000 0.994 184 D CA 1.348 55.392 54.000 0.073 0.000 0.830 184 D CB -0.092 40.736 40.800 0.046 0.000 0.959 184 D HN 0.412 nan 8.370 nan 0.000 0.452 185 E N -0.550 119.734 120.200 0.141 0.000 2.106 185 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 185 E C 2.010 178.812 176.600 0.337 0.000 0.984 185 E CA 0.465 56.996 56.400 0.219 0.000 0.806 185 E CB -0.185 29.661 29.700 0.243 0.000 0.750 185 E HN 0.323 nan 8.360 nan 0.000 0.458 186 Y N 2.728 123.137 120.300 0.182 0.000 2.097 186 Y HA -0.252 4.298 4.550 -0.000 0.000 0.282 186 Y C 2.235 178.251 175.900 0.192 0.000 1.152 186 Y CA 2.145 60.370 58.100 0.208 0.000 1.136 186 Y CB -0.227 38.249 38.460 0.026 0.000 0.975 186 Y HN 0.043 nan 8.280 nan 0.000 0.498 187 E N 1.070 121.290 120.200 0.033 0.000 2.472 187 E HA -0.202 4.148 4.350 -0.000 0.000 0.200 187 E C 1.105 177.628 176.600 -0.129 0.000 1.046 187 E CA 0.959 57.303 56.400 -0.092 0.000 0.871 187 E CB -0.468 29.239 29.700 0.012 0.000 0.806 187 E HN 0.693 nan 8.360 nan 0.000 0.533 188 R N 0.112 120.506 120.500 -0.176 0.000 2.633 188 R HA 0.271 4.611 4.340 -0.000 0.000 0.348 188 R C -0.233 175.646 176.300 -0.702 0.000 1.100 188 R CA -0.463 55.425 56.100 -0.353 0.000 1.068 188 R CB 0.110 30.212 30.300 -0.330 0.000 1.351 188 R HN 0.088 nan 8.270 nan 0.000 0.575 189 H N -0.738 118.296 119.070 -0.061 0.000 2.959 189 H HA 0.418 4.974 4.556 -0.000 0.000 0.296 189 H C -0.091 175.149 175.328 -0.147 0.000 1.421 189 H CA -0.937 55.036 56.048 -0.125 0.000 1.206 189 H CB 1.608 31.257 29.762 -0.189 0.000 1.891 189 H HN 0.021 nan 8.280 nan 0.000 0.573 190 N N -0.163 118.481 118.700 -0.094 0.000 3.166 190 N HA -0.003 4.737 4.740 -0.000 0.000 0.242 190 N C 0.139 175.541 175.510 -0.181 0.000 1.017 190 N CA 0.115 53.100 53.050 -0.108 0.000 1.113 190 N CB 0.323 38.759 38.487 -0.085 0.000 1.629 190 N HN 0.427 nan 8.380 nan 0.000 0.601 191 S N 0.369 115.910 115.700 -0.264 0.000 2.586 191 S HA 0.483 4.953 4.470 -0.000 0.000 0.274 191 S C -1.060 173.244 174.600 -0.493 0.000 1.281 191 S CA -0.445 57.583 58.200 -0.287 0.000 1.035 191 S CB 0.674 63.765 63.200 -0.182 0.000 0.962 191 S HN 0.225 nan 8.310 nan 0.000 0.512 192 Y N 0.458 120.526 120.300 -0.387 0.000 2.332 192 Y HA 0.417 4.967 4.550 -0.000 0.000 0.326 192 Y C 0.188 176.088 175.900 -0.001 0.000 0.978 192 Y CA -0.551 57.448 58.100 -0.168 0.000 1.205 192 Y CB 2.101 40.421 38.460 -0.232 0.000 1.131 192 Y HN 0.724 nan 8.280 nan 0.000 0.462 193 T N 2.321 116.969 114.554 0.158 0.000 2.823 193 T HA 0.397 4.747 4.350 -0.000 0.000 0.279 193 T C -1.044 173.581 174.700 -0.125 0.000 0.998 193 T CA -0.611 61.513 62.100 0.041 0.000 0.994 193 T CB 1.114 69.960 68.868 -0.035 0.000 0.960 193 T HN 0.712 nan 8.240 nan 0.000 0.448 194 c N 5.026 123.401 118.600 -0.375 0.000 2.344 194 c HA 0.681 5.251 4.570 -0.000 0.000 0.326 194 c C -0.334 173.483 174.090 -0.455 0.000 1.201 194 c CA -0.643 55.165 56.329 -0.869 0.000 1.410 194 c CB -0.955 40.832 42.510 -1.205 0.000 2.070 194 c HN 1.038 nan 8.230 nan 0.000 0.445 195 E N 4.845 124.817 120.200 -0.379 0.000 2.176 195 E HA 0.725 5.075 4.350 -0.000 0.000 0.267 195 E C -0.613 175.865 176.600 -0.204 0.000 0.893 195 E CA -0.558 55.707 56.400 -0.226 0.000 0.761 195 E CB 1.808 31.421 29.700 -0.146 0.000 1.133 195 E HN 0.839 nan 8.360 nan 0.000 0.409 196 A N 2.971 125.690 122.820 -0.167 0.000 2.312 196 A HA 0.657 4.977 4.320 -0.000 0.000 0.328 196 A C -0.431 177.102 177.584 -0.085 0.000 1.158 196 A CA -0.676 51.275 52.037 -0.143 0.000 0.821 196 A CB 1.361 20.253 19.000 -0.180 0.000 1.170 196 A HN 0.643 nan 8.150 nan 0.000 0.490 197 T N 1.923 116.443 114.554 -0.056 0.000 2.847 197 T HA 0.529 4.879 4.350 -0.000 0.000 0.291 197 T C -0.729 173.984 174.700 0.022 0.000 0.998 197 T CA -0.270 61.818 62.100 -0.020 0.000 0.967 197 T CB 0.603 69.457 68.868 -0.023 0.000 0.954 197 T HN 0.736 nan 8.240 nan 0.000 0.441 198 H N 1.835 120.857 119.070 -0.081 0.000 2.821 198 H HA 0.366 4.922 4.556 -0.000 0.000 0.373 198 H C 0.854 176.167 175.328 -0.025 0.000 1.165 198 H CA -0.768 55.236 56.048 -0.073 0.000 1.154 198 H CB 2.134 31.822 29.762 -0.123 0.000 1.765 198 H HN 0.640 nan 8.280 nan 0.000 0.549 199 K N 1.135 121.125 120.400 -0.683 0.000 2.173 199 K HA -0.165 4.155 4.320 -0.000 0.000 0.207 199 K C 1.394 177.855 176.600 -0.232 0.000 1.046 199 K CA 2.297 58.339 56.287 -0.409 0.000 0.929 199 K CB -0.080 32.177 32.500 -0.405 0.000 0.720 199 K HN 0.682 nan 8.250 nan 0.000 0.453 200 T N -2.189 112.250 114.554 -0.191 0.000 3.007 200 T HA 0.013 4.363 4.350 -0.000 0.000 0.270 200 T C 0.659 175.391 174.700 0.053 0.000 1.107 200 T CA 0.514 62.651 62.100 0.061 0.000 1.118 200 T CB 0.043 69.080 68.868 0.282 0.000 0.889 200 T HN 0.026 nan 8.240 nan 0.000 0.506 201 S N 0.379 116.096 115.700 0.029 0.000 2.599 201 S HA 0.504 4.974 4.470 -0.000 0.000 0.287 201 S C 1.055 175.654 174.600 -0.002 0.000 1.105 201 S CA -0.445 57.767 58.200 0.021 0.000 0.899 201 S CB 2.109 65.328 63.200 0.033 0.000 1.100 201 S HN 0.459 nan 8.310 nan 0.000 0.482 202 T N -1.066 113.487 114.554 -0.002 0.000 3.010 202 T HA 0.092 4.442 4.350 -0.000 0.000 0.252 202 T C 0.868 175.562 174.700 -0.010 0.000 1.047 202 T CA 0.312 62.407 62.100 -0.008 0.000 1.140 202 T CB -0.323 68.542 68.868 -0.006 0.000 0.885 202 T HN 0.602 nan 8.240 nan 0.000 0.464 203 S N 2.419 118.115 115.700 -0.007 0.000 2.578 203 S HA 0.620 5.090 4.470 -0.000 0.000 0.283 203 S C -3.002 171.589 174.600 -0.015 0.000 1.195 203 S CA -1.629 56.564 58.200 -0.012 0.000 1.050 203 S CB 0.949 64.143 63.200 -0.010 0.000 1.012 203 S HN 0.076 nan 8.310 nan 0.000 0.511 204 P HA 0.331 nan 4.420 nan 0.000 0.275 204 P C -0.906 176.369 177.300 -0.041 0.000 1.227 204 P CA -0.432 62.646 63.100 -0.037 0.000 0.781 204 P CB 0.218 31.889 31.700 -0.047 0.000 0.906 205 I N 2.979 123.518 120.570 -0.051 0.000 2.416 205 I HA 0.109 4.279 4.170 -0.000 0.000 0.288 205 I C 0.054 176.125 176.117 -0.076 0.000 1.051 205 I CA 0.267 61.535 61.300 -0.053 0.000 1.375 205 I CB 0.523 38.488 38.000 -0.058 0.000 1.407 205 I HN 0.027 nan 8.210 nan 0.000 0.516 206 V N 6.597 126.473 119.914 -0.063 0.000 2.604 206 V HA 0.605 4.725 4.120 -0.000 0.000 0.305 206 V C -0.218 175.840 176.094 -0.059 0.000 1.043 206 V CA -0.808 61.447 62.300 -0.074 0.000 0.888 206 V CB 2.008 33.797 31.823 -0.057 0.000 0.995 206 V HN 0.544 nan 8.190 nan 0.000 0.429 207 K N 1.956 122.314 120.400 -0.069 0.000 2.513 207 K HA 0.813 5.132 4.320 -0.000 0.000 0.251 207 K C -0.931 175.679 176.600 0.016 0.000 0.939 207 K CA -0.120 56.150 56.287 -0.028 0.000 0.793 207 K CB 2.301 34.777 32.500 -0.040 0.000 1.241 207 K HN 0.811 nan 8.250 nan 0.000 0.431 208 S N 1.419 117.163 115.700 0.073 0.000 2.720 208 S HA 0.824 5.294 4.470 -0.000 0.000 0.287 208 S C -1.656 173.100 174.600 0.260 0.000 1.168 208 S CA -0.878 57.401 58.200 0.131 0.000 0.832 208 S CB 1.028 64.245 63.200 0.029 0.000 1.166 208 S HN 0.497 nan 8.310 nan 0.000 0.493 209 F N -0.034 119.979 119.950 0.104 0.000 2.672 209 F HA 0.684 5.211 4.527 -0.000 0.000 0.311 209 F C -1.455 174.429 175.800 0.141 0.000 1.113 209 F CA -0.939 57.118 58.000 0.095 0.000 0.996 209 F CB 0.727 39.776 39.000 0.082 0.000 1.286 209 F HN 0.480 nan 8.300 nan 0.000 0.441 210 N N 2.796 121.526 118.700 0.050 0.000 2.438 210 N HA 0.463 5.203 4.740 -0.000 0.000 0.282 210 N C -0.045 175.537 175.510 0.121 0.000 1.037 210 N CA -0.653 52.378 53.050 -0.031 0.000 0.942 210 N CB 1.420 39.911 38.487 0.007 0.000 1.136 210 N HN 0.882 nan 8.380 nan 0.000 0.481 211 R N 2.918 123.452 120.500 0.057 0.000 2.847 211 R HA 0.399 4.739 4.340 -0.000 0.000 0.157 211 R C -0.458 175.889 176.300 0.078 0.000 0.803 211 R CA -0.514 55.684 56.100 0.165 0.000 1.442 211 R CB -0.583 29.704 30.300 -0.023 0.000 0.748 211 R HN 0.715 nan 8.270 nan 0.000 0.554 212 N N -0.001 118.720 118.700 0.036 0.000 4.189 212 N HA -0.128 4.612 4.740 -0.000 0.000 0.324 212 N C -1.273 174.262 175.510 0.042 0.000 2.163 212 N CA 0.794 53.857 53.050 0.021 0.000 2.977 212 N CB -0.162 38.326 38.487 0.002 0.000 0.306 212 N HN 0.845 nan 8.380 nan 0.000 0.759 213 E N -1.847 118.371 120.200 0.031 0.000 2.645 213 E HA -0.240 4.110 4.350 -0.000 0.000 0.282 213 E C 0.456 177.081 176.600 0.041 0.000 1.013 213 E CA 1.019 57.438 56.400 0.032 0.000 0.842 213 E CB -2.210 27.508 29.700 0.030 0.000 1.396 213 E HN 1.525 nan 8.360 nan 0.000 0.404 214 C N 0.000 119.328 119.300 0.047 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.050 59.018 0.053 0.000 1.963 214 C CB 0.000 27.763 27.740 0.038 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568