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 2hys_1_A DATA FIRST_RESID 0 DATA SEQUENCE MDcSTNISPK QGLDKAKYFS GKWYVTHFLD KDPQVTDQYc SSFTPRESDG DATA SEQUENCE TVKEALYHYN ANKKTSFYNI GEGKLESSGL QYTAKYKTVD KKKAVLKEAD DATA SEQUENCE EKNSYTLTVL EADDSSALVH IcLREGSKDL GDLYTVLTHQ KDAEPSAKVK DATA SEQUENCE SAVTQAGLQL SQFVGTKDLG cQYDDQFTSL 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.304 176.300 0.006 0.000 1.140 0 M CA 0.000 55.303 55.300 0.005 0.000 0.988 0 M CB 0.000 32.603 32.600 0.005 0.000 1.302 1 D N 1.266 121.673 120.400 0.011 0.000 2.649 1 D HA 0.499 5.139 4.640 0.000 0.000 0.249 1 D C -0.866 175.447 176.300 0.022 0.000 1.112 1 D CA -0.134 53.874 54.000 0.013 0.000 0.850 1 D CB 2.155 42.962 40.800 0.012 0.000 1.399 1 D HN 0.897 nan 8.370 nan 0.000 0.503 2 c N 1.157 119.772 118.600 0.025 0.000 2.702 2 c HA 0.099 4.669 4.570 0.000 0.000 0.411 2 c C 1.213 175.327 174.090 0.040 0.000 1.286 2 c CA -0.149 56.209 56.329 0.049 0.000 1.979 2 c CB -0.173 42.377 42.510 0.066 0.000 2.728 2 c HN 0.493 nan 8.230 nan 0.000 0.652 3 S N 1.575 117.305 115.700 0.051 0.000 2.549 3 S HA 0.107 4.577 4.470 0.000 0.000 0.286 3 S C 1.361 175.916 174.600 -0.075 0.000 1.314 3 S CA 0.169 58.362 58.200 -0.013 0.000 1.062 3 S CB 0.850 64.031 63.200 -0.031 0.000 0.865 3 S HN 0.963 nan 8.310 nan 0.000 0.498 4 T N -0.892 113.636 114.554 -0.042 0.000 3.031 4 T HA 0.039 4.389 4.350 0.000 0.000 0.254 4 T C 0.725 175.391 174.700 -0.058 0.000 1.060 4 T CA 0.237 62.312 62.100 -0.043 0.000 1.135 4 T CB -0.215 68.642 68.868 -0.019 0.000 0.896 4 T HN 0.579 nan 8.240 nan 0.000 0.472 5 N N 1.630 120.299 118.700 -0.053 0.000 3.229 5 N HA 0.195 4.935 4.740 0.000 0.000 0.275 5 N C -1.114 174.352 175.510 -0.073 0.000 1.225 5 N CA -0.241 52.782 53.050 -0.044 0.000 1.119 5 N CB -0.008 38.468 38.487 -0.019 0.000 1.392 5 N HN 0.276 nan 8.380 nan 0.000 0.520 6 I N 2.134 122.635 120.570 -0.114 0.000 2.410 6 I HA 0.233 4.403 4.170 0.000 0.000 0.286 6 I C -0.229 175.833 176.117 -0.090 0.000 1.009 6 I CA -0.471 60.733 61.300 -0.159 0.000 1.111 6 I CB 1.200 38.975 38.000 -0.376 0.000 1.262 6 I HN 0.247 nan 8.210 nan 0.000 0.443 7 S N 7.384 123.050 115.700 -0.057 0.000 2.556 7 S HA 0.761 5.231 4.470 0.000 0.000 0.271 7 S C -3.071 171.513 174.600 -0.027 0.000 1.135 7 S CA -1.300 56.879 58.200 -0.034 0.000 0.858 7 S CB 2.504 65.692 63.200 -0.020 0.000 1.114 7 S HN 0.349 nan 8.310 nan 0.000 0.468 8 P HA 0.241 nan 4.420 nan 0.000 0.275 8 P C -0.936 176.357 177.300 -0.012 0.000 1.228 8 P CA -0.450 62.635 63.100 -0.025 0.000 0.786 8 P CB 0.527 32.218 31.700 -0.015 0.000 0.927 9 K N 2.592 122.983 120.400 -0.015 0.000 2.368 9 K HA 0.054 4.374 4.320 0.000 0.000 0.282 9 K C 0.257 176.862 176.600 0.008 0.000 1.035 9 K CA -0.280 56.005 56.287 -0.003 0.000 0.973 9 K CB 0.292 32.789 32.500 -0.004 0.000 0.957 9 K HN 0.333 nan 8.250 nan 0.000 0.474 10 Q N 1.940 121.748 119.800 0.013 0.000 2.299 10 Q HA 0.208 4.548 4.340 0.000 0.000 0.246 10 Q C 0.815 176.831 176.000 0.026 0.000 0.935 10 Q CA 0.704 56.520 55.803 0.022 0.000 0.887 10 Q CB 1.575 30.325 28.738 0.020 0.000 1.223 10 Q HN 1.042 nan 8.270 nan 0.000 0.439 11 G N 0.991 109.812 108.800 0.035 0.000 2.194 11 G HA2 -0.236 3.724 3.960 0.000 0.000 0.236 11 G HA3 -0.236 3.724 3.960 0.000 0.000 0.236 11 G C 0.088 175.017 174.900 0.048 0.000 0.987 11 G CA -0.290 44.833 45.100 0.038 0.000 0.635 11 G HN 0.443 nan 8.290 nan 0.000 0.520 12 L N 1.664 122.916 121.223 0.049 0.000 2.462 12 L HA 0.253 4.593 4.340 0.000 0.000 0.272 12 L C 0.332 177.256 176.870 0.090 0.000 1.166 12 L CA -0.351 54.526 54.840 0.062 0.000 0.880 12 L CB 0.611 42.697 42.059 0.045 0.000 1.142 12 L HN 0.149 nan 8.230 nan 0.000 0.473 13 D N 3.754 124.216 120.400 0.103 0.000 2.339 13 D HA -0.012 4.628 4.640 0.000 0.000 0.256 13 D C 1.076 177.484 176.300 0.180 0.000 1.214 13 D CA -0.141 53.935 54.000 0.127 0.000 0.877 13 D CB 1.105 41.972 40.800 0.112 0.000 1.111 13 D HN 0.521 nan 8.370 nan 0.000 0.478 14 K N 3.260 123.794 120.400 0.222 0.000 2.280 14 K HA -0.112 4.208 4.320 0.000 0.000 0.202 14 K C 1.371 178.208 176.600 0.396 0.000 1.047 14 K CA 1.113 57.615 56.287 0.359 0.000 0.942 14 K CB 0.029 32.800 32.500 0.452 0.000 0.739 14 K HN 0.238 nan 8.250 nan 0.000 0.457 15 A N 1.704 124.685 122.820 0.268 0.000 2.066 15 A HA -0.040 4.280 4.320 0.000 0.000 0.218 15 A C 1.681 179.387 177.584 0.203 0.000 1.157 15 A CA 0.935 53.105 52.037 0.222 0.000 0.670 15 A CB -0.196 18.886 19.000 0.138 0.000 0.804 15 A HN 0.356 nan 8.150 nan 0.000 0.453 16 K N -2.040 118.493 120.400 0.220 0.000 2.243 16 K HA -0.025 4.295 4.320 0.000 0.000 0.201 16 K C 1.722 178.541 176.600 0.365 0.000 1.051 16 K CA 1.108 57.545 56.287 0.250 0.000 0.970 16 K CB -0.141 32.498 32.500 0.231 0.000 0.755 16 K HN 0.616 nan 8.250 nan 0.000 0.465 17 Y N 0.240 120.654 120.300 0.190 0.000 2.301 17 Y HA 0.046 4.596 4.550 -0.000 0.000 0.295 17 Y C 0.332 176.310 175.900 0.131 0.000 1.119 17 Y CA 0.522 58.714 58.100 0.153 0.000 1.162 17 Y CB 0.309 38.643 38.460 -0.211 0.000 1.046 17 Y HN -0.202 nan 8.280 nan 0.000 0.538 18 F N 1.332 121.385 119.950 0.171 0.000 2.573 18 F HA 0.392 4.919 4.527 -0.000 0.000 0.349 18 F C 0.184 175.954 175.800 -0.049 0.000 1.213 18 F CA -0.162 57.846 58.000 0.013 0.000 1.300 18 F CB 0.185 39.249 39.000 0.106 0.000 1.661 18 F HN -0.154 nan 8.300 nan 0.000 0.616 19 S N 0.633 116.301 115.700 -0.054 0.000 2.566 19 S HA 0.651 5.121 4.470 0.000 0.000 0.273 19 S C 0.187 174.515 174.600 -0.453 0.000 1.157 19 S CA 0.009 58.103 58.200 -0.176 0.000 0.938 19 S CB 0.840 63.989 63.200 -0.086 0.000 1.087 19 S HN 1.004 nan 8.310 nan 0.000 0.474 20 G N 4.675 113.192 108.800 -0.472 0.000 2.581 20 G HA2 -0.233 3.727 3.960 0.000 0.000 0.291 20 G HA3 -0.233 3.727 3.960 0.000 0.000 0.291 20 G C -0.434 174.160 174.900 -0.509 0.000 1.277 20 G CA 0.882 45.638 45.100 -0.574 0.000 0.959 20 G HN 1.274 nan 8.290 nan 0.000 0.554 21 K N -1.589 118.510 120.400 -0.502 0.000 2.400 21 K HA 0.696 5.016 4.320 0.000 0.000 0.246 21 K C -1.429 174.809 176.600 -0.603 0.000 0.995 21 K CA -1.247 54.723 56.287 -0.528 0.000 0.840 21 K CB 1.815 34.074 32.500 -0.401 0.000 1.293 21 K HN 0.572 nan 8.250 nan 0.000 0.445 22 W N 0.594 121.582 121.300 -0.520 0.000 2.666 22 W HA 0.434 5.094 4.660 -0.000 0.000 0.334 22 W C -1.063 175.148 176.519 -0.513 0.000 1.051 22 W CA -0.742 56.318 57.345 -0.476 0.000 1.224 22 W CB 1.465 30.488 29.460 -0.729 0.000 1.405 22 W HN 0.416 nan 8.180 nan 0.000 0.513 23 Y N 1.304 121.678 120.300 0.123 0.000 2.409 23 Y HA 0.462 5.012 4.550 0.000 0.000 0.343 23 Y C 0.106 176.102 175.900 0.160 0.000 0.973 23 Y CA -1.373 56.750 58.100 0.038 0.000 1.064 23 Y CB 1.291 39.651 38.460 -0.166 0.000 1.207 23 Y HN -0.055 nan 8.280 nan 0.000 0.452 24 V N 2.894 123.019 119.914 0.352 0.000 2.439 24 V HA 0.016 4.136 4.120 0.000 0.000 0.271 24 V C 0.866 177.142 176.094 0.303 0.000 1.040 24 V CA 0.556 63.051 62.300 0.324 0.000 1.002 24 V CB 0.659 32.669 31.823 0.312 0.000 1.000 24 V HN 1.079 nan 8.190 nan 0.000 0.477 25 T N 1.020 115.722 114.554 0.248 0.000 3.037 25 T HA 0.155 4.505 4.350 0.000 0.000 0.252 25 T C 0.401 175.007 174.700 -0.156 0.000 1.073 25 T CA 0.386 62.538 62.100 0.087 0.000 1.091 25 T CB 0.008 68.948 68.868 0.121 0.000 0.935 25 T HN 0.691 nan 8.240 nan 0.000 0.488 26 H N 0.374 119.587 119.070 0.238 0.000 2.954 26 H HA 0.568 5.124 4.556 0.000 0.000 0.361 26 H C -1.377 174.264 175.328 0.521 0.000 1.122 26 H CA -1.410 54.796 56.048 0.262 0.000 1.217 26 H CB 1.417 31.226 29.762 0.078 0.000 1.776 26 H HN 0.356 nan 8.280 nan 0.000 0.533 27 F N 1.056 121.304 119.950 0.497 0.000 2.588 27 F HA 0.689 5.216 4.527 0.000 0.000 0.310 27 F C -1.990 173.817 175.800 0.012 0.000 1.082 27 F CA -1.361 56.825 58.000 0.309 0.000 0.929 27 F CB 1.320 40.415 39.000 0.157 0.000 1.254 27 F HN 0.381 nan 8.300 nan 0.000 0.455 28 L N 3.349 124.482 121.223 -0.150 0.000 2.377 28 L HA 0.516 4.856 4.340 0.000 0.000 0.270 28 L C -1.546 175.318 176.870 -0.009 0.000 0.991 28 L CA -0.100 54.479 54.840 -0.435 0.000 0.851 28 L CB 1.014 42.363 42.059 -1.183 0.000 1.218 28 L HN 0.776 nan 8.230 nan 0.000 0.420 29 D N 3.338 123.805 120.400 0.111 0.000 2.303 29 D HA 0.214 4.854 4.640 0.000 0.000 0.236 29 D C 0.660 176.998 176.300 0.062 0.000 1.068 29 D CA -0.210 53.863 54.000 0.122 0.000 0.830 29 D CB 1.934 42.864 40.800 0.217 0.000 1.109 29 D HN 0.588 nan 8.370 nan 0.000 0.496 30 K N 2.157 122.584 120.400 0.046 0.000 2.001 30 K HA -0.116 4.204 4.320 0.000 0.000 0.208 30 K C -0.129 176.489 176.600 0.031 0.000 1.048 30 K CA 1.002 57.313 56.287 0.041 0.000 0.932 30 K CB 0.279 32.807 32.500 0.048 0.000 0.715 30 K HN 0.330 nan 8.250 nan 0.000 0.437 31 D N 0.100 120.515 120.400 0.026 0.000 2.527 31 D HA 0.218 4.858 4.640 0.000 0.000 0.242 31 D C -2.775 173.536 176.300 0.018 0.000 1.285 31 D CA -1.699 52.314 54.000 0.021 0.000 0.886 31 D CB 1.178 41.986 40.800 0.014 0.000 1.402 31 D HN -0.095 nan 8.370 nan 0.000 0.528 32 P HA 0.091 nan 4.420 nan 0.000 0.264 32 P C -0.036 177.276 177.300 0.021 0.000 1.236 32 P CA 0.106 63.225 63.100 0.032 0.000 0.811 32 P CB 0.080 31.819 31.700 0.065 0.000 0.840 33 Q N 2.182 121.985 119.800 0.006 0.000 2.516 33 Q HA 0.235 4.575 4.340 0.000 0.000 0.245 33 Q C 0.186 176.189 176.000 0.006 0.000 0.958 33 Q CA -0.296 55.509 55.803 0.002 0.000 0.959 33 Q CB -0.577 28.155 28.738 -0.010 0.000 1.403 33 Q HN 0.284 nan 8.270 nan 0.000 0.405 34 V N -4.019 115.911 119.914 0.027 0.000 3.077 34 V HA 0.337 4.457 4.120 0.000 0.000 0.299 34 V C 0.658 176.790 176.094 0.065 0.000 1.276 34 V CA -0.416 61.912 62.300 0.047 0.000 0.993 34 V CB 1.616 33.486 31.823 0.078 0.000 1.076 34 V HN 0.294 nan 8.190 nan 0.000 0.434 35 T N -1.620 112.963 114.554 0.049 0.000 3.054 35 T HA 0.092 4.442 4.350 0.000 0.000 0.259 35 T C 0.412 175.142 174.700 0.049 0.000 1.092 35 T CA 0.704 62.833 62.100 0.048 0.000 1.121 35 T CB -0.386 68.497 68.868 0.025 0.000 0.912 35 T HN 0.775 nan 8.240 nan 0.000 0.489 36 D N 2.854 123.271 120.400 0.029 0.000 2.472 36 D HA 0.118 4.758 4.640 0.000 0.000 0.237 36 D C 0.211 176.520 176.300 0.015 0.000 1.141 36 D CA 0.463 54.441 54.000 -0.038 0.000 0.875 36 D CB 0.459 41.181 40.800 -0.129 0.000 1.192 36 D HN 0.383 nan 8.370 nan 0.000 0.450 37 Q N 1.422 121.199 119.800 -0.039 0.000 2.256 37 Q HA 0.349 4.689 4.340 0.000 0.000 0.257 37 Q C -0.756 175.190 176.000 -0.090 0.000 0.936 37 Q CA -0.499 55.364 55.803 0.100 0.000 0.903 37 Q CB 1.375 30.217 28.738 0.172 0.000 1.263 37 Q HN 0.427 nan 8.270 nan 0.000 0.440 38 Y N -0.336 119.913 120.300 -0.085 0.000 2.509 38 Y HA 0.349 4.899 4.550 -0.000 0.000 0.341 38 Y C 0.044 175.903 175.900 -0.068 0.000 1.038 38 Y CA -0.608 57.409 58.100 -0.138 0.000 1.089 38 Y CB 1.576 39.921 38.460 -0.192 0.000 1.241 38 Y HN 0.568 nan 8.280 nan 0.000 0.468 39 c N 0.928 119.630 118.600 0.171 0.000 2.365 39 c HA 0.812 5.382 4.570 0.000 0.000 0.349 39 c C 0.078 174.249 174.090 0.135 0.000 1.191 39 c CA -0.750 55.698 56.329 0.197 0.000 2.114 39 c CB 1.158 43.762 42.510 0.157 0.000 2.367 39 c HN 0.765 nan 8.230 nan 0.000 0.530 40 S N 0.628 116.476 115.700 0.246 0.000 2.537 40 S HA 0.761 5.231 4.470 0.000 0.000 0.270 40 S C -1.134 173.701 174.600 0.390 0.000 1.142 40 S CA -0.206 58.077 58.200 0.139 0.000 0.870 40 S CB 1.703 64.746 63.200 -0.261 0.000 1.112 40 S HN 0.990 nan 8.310 nan 0.000 0.466 41 S N 2.424 118.356 115.700 0.387 0.000 2.564 41 S HA 0.939 5.409 4.470 0.000 0.000 0.274 41 S C -1.626 173.163 174.600 0.316 0.000 1.124 41 S CA -0.641 57.667 58.200 0.180 0.000 0.869 41 S CB 0.951 64.045 63.200 -0.176 0.000 1.105 41 S HN 1.107 nan 8.310 nan 0.000 0.472 42 F N -0.253 119.704 119.950 0.012 0.000 2.693 42 F HA 0.740 5.267 4.527 0.000 0.000 0.309 42 F C -1.078 174.765 175.800 0.071 0.000 1.129 42 F CA -0.720 57.342 58.000 0.104 0.000 0.948 42 F CB 1.355 40.446 39.000 0.152 0.000 1.315 42 F HN 0.333 nan 8.300 nan 0.000 0.447 43 T N 3.354 117.985 114.554 0.128 0.000 2.991 43 T HA 0.442 4.792 4.350 0.000 0.000 0.347 43 T C -3.050 171.733 174.700 0.138 0.000 1.122 43 T CA -1.094 60.987 62.100 -0.033 0.000 1.062 43 T CB 1.201 70.035 68.868 -0.058 0.000 1.043 43 T HN 0.453 nan 8.240 nan 0.000 0.491 44 P HA 0.540 nan 4.420 nan 0.000 0.296 44 P C -0.747 176.772 177.300 0.365 0.000 1.306 44 P CA -0.859 62.477 63.100 0.393 0.000 0.818 44 P CB 1.285 33.301 31.700 0.527 0.000 0.969 45 R N 1.786 122.434 120.500 0.247 0.000 2.795 45 R HA 0.563 4.903 4.340 0.000 0.000 0.275 45 R C -0.268 175.865 176.300 -0.279 0.000 0.981 45 R CA -0.670 55.455 56.100 0.041 0.000 0.917 45 R CB 2.327 32.622 30.300 -0.009 0.000 1.202 45 R HN 0.540 nan 8.270 nan 0.000 0.469 46 E N 0.835 120.708 120.200 -0.544 0.000 2.293 46 E HA 0.399 4.749 4.350 0.000 0.000 0.270 46 E C -1.567 174.817 176.600 -0.361 0.000 0.879 46 E CA -0.266 55.714 56.400 -0.700 0.000 0.756 46 E CB 2.301 31.120 29.700 -1.469 0.000 1.208 46 E HN 0.424 nan 8.360 nan 0.000 0.428 47 S N 3.432 118.979 115.700 -0.255 0.000 2.720 47 S HA 0.318 4.788 4.470 0.000 0.000 0.278 47 S C -1.174 173.357 174.600 -0.116 0.000 1.172 47 S CA -0.400 57.710 58.200 -0.149 0.000 1.019 47 S CB 0.425 63.562 63.200 -0.105 0.000 1.049 47 S HN 0.591 nan 8.310 nan 0.000 0.483 48 D N 3.386 123.733 120.400 -0.088 0.000 2.772 48 D HA -0.166 4.474 4.640 0.000 0.000 0.233 48 D C 1.026 177.291 176.300 -0.057 0.000 1.143 48 D CA 2.236 56.202 54.000 -0.057 0.000 0.700 48 D CB -1.460 39.314 40.800 -0.043 0.000 1.076 48 D HN 1.506 nan 8.370 nan 0.000 0.430 49 G N -1.942 106.810 108.800 -0.080 0.000 2.195 49 G HA2 -0.292 3.668 3.960 0.000 0.000 0.246 49 G HA3 -0.292 3.668 3.960 0.000 0.000 0.246 49 G C 0.461 175.309 174.900 -0.087 0.000 0.984 49 G CA 0.465 45.528 45.100 -0.062 0.000 0.633 49 G HN 0.531 nan 8.290 nan 0.000 0.525 50 T N 1.177 115.662 114.554 -0.115 0.000 2.767 50 T HA 0.581 4.931 4.350 0.000 0.000 0.284 50 T C 0.132 174.711 174.700 -0.202 0.000 0.973 50 T CA -0.285 61.743 62.100 -0.120 0.000 0.996 50 T CB 2.474 71.295 68.868 -0.079 0.000 0.927 50 T HN 0.433 nan 8.240 nan 0.000 0.456 51 V N 4.382 124.160 119.914 -0.228 0.000 2.435 51 V HA 0.530 4.650 4.120 0.000 0.000 0.290 51 V C -0.128 175.894 176.094 -0.120 0.000 1.030 51 V CA -0.764 61.357 62.300 -0.297 0.000 0.881 51 V CB 1.563 33.031 31.823 -0.593 0.000 0.983 51 V HN 0.741 nan 8.190 nan 0.000 0.445 52 K N 3.825 124.198 120.400 -0.045 0.000 2.427 52 K HA 0.678 4.998 4.320 0.000 0.000 0.252 52 K C -0.981 175.704 176.600 0.141 0.000 0.931 52 K CA -0.654 55.667 56.287 0.056 0.000 0.793 52 K CB 2.332 34.850 32.500 0.030 0.000 1.211 52 K HN 0.893 nan 8.250 nan 0.000 0.426 53 E N 1.171 121.507 120.200 0.228 0.000 2.304 53 E HA 0.592 4.942 4.350 0.000 0.000 0.277 53 E C -1.411 175.371 176.600 0.304 0.000 0.898 53 E CA -1.288 55.298 56.400 0.311 0.000 0.764 53 E CB 1.842 31.844 29.700 0.503 0.000 1.216 53 E HN 0.502 nan 8.360 nan 0.000 0.419 54 A N 3.276 126.244 122.820 0.247 0.000 2.320 54 A HA 0.519 4.839 4.320 0.000 0.000 0.287 54 A C -0.807 177.061 177.584 0.474 0.000 1.181 54 A CA -0.585 51.606 52.037 0.256 0.000 0.831 54 A CB 0.447 19.388 19.000 -0.098 0.000 1.102 54 A HN 0.501 nan 8.150 nan 0.000 0.513 55 L N 2.976 124.576 121.223 0.627 0.000 2.385 55 L HA 0.699 5.039 4.340 0.000 0.000 0.273 55 L C -1.273 175.885 176.870 0.479 0.000 0.990 55 L CA -0.578 54.544 54.840 0.471 0.000 0.821 55 L CB 1.659 43.866 42.059 0.247 0.000 1.279 55 L HN 0.651 nan 8.230 nan 0.000 0.412 56 Y N 3.497 123.879 120.300 0.136 0.000 2.425 56 Y HA 0.682 5.232 4.550 0.000 0.000 0.344 56 Y C -1.310 174.409 175.900 -0.302 0.000 0.969 56 Y CA -0.406 57.617 58.100 -0.128 0.000 1.052 56 Y CB 1.328 39.804 38.460 0.026 0.000 1.215 56 Y HN 0.794 nan 8.280 nan 0.000 0.451 57 H N 4.524 122.868 119.070 -1.210 0.000 2.600 57 H HA 0.345 4.901 4.556 0.000 0.000 0.357 57 H C -1.934 172.715 175.328 -1.131 0.000 1.106 57 H CA -0.716 54.673 56.048 -1.098 0.000 1.193 57 H CB 1.601 30.413 29.762 -1.584 0.000 1.594 57 H HN 0.649 nan 8.280 nan 0.000 0.526 58 Y N 2.706 122.680 120.300 -0.544 0.000 2.331 58 Y HA 0.271 4.821 4.550 0.000 0.000 0.334 58 Y C -0.677 175.052 175.900 -0.284 0.000 0.960 58 Y CA -0.998 56.861 58.100 -0.401 0.000 1.130 58 Y CB 1.021 39.310 38.460 -0.285 0.000 1.164 58 Y HN 0.622 nan 8.280 nan 0.000 0.458 59 N N 4.672 122.827 118.700 -0.908 0.000 2.401 59 N HA 0.157 4.897 4.740 0.000 0.000 0.255 59 N C 0.407 175.254 175.510 -1.105 0.000 1.110 59 N CA 0.681 52.968 53.050 -1.272 0.000 0.949 59 N CB 1.608 39.539 38.487 -0.926 0.000 1.110 59 N HN 0.924 nan 8.380 nan 0.000 0.490 60 A N 4.251 126.629 122.820 -0.738 0.000 2.066 60 A HA -0.080 4.240 4.320 0.000 0.000 0.218 60 A C 1.674 179.082 177.584 -0.293 0.000 1.157 60 A CA 0.913 52.706 52.037 -0.407 0.000 0.670 60 A CB -0.132 18.822 19.000 -0.077 0.000 0.804 60 A HN 0.727 nan 8.150 nan 0.000 0.453 61 N N -0.141 118.368 118.700 -0.320 0.000 2.173 61 N HA -0.042 4.698 4.740 0.000 0.000 0.184 61 N C 1.500 176.889 175.510 -0.202 0.000 1.025 61 N CA 1.147 54.076 53.050 -0.203 0.000 0.852 61 N CB -0.026 38.360 38.487 -0.168 0.000 0.998 61 N HN 0.157 nan 8.380 nan 0.000 0.427 62 K N 0.757 120.991 120.400 -0.276 0.000 2.314 62 K HA 0.166 4.486 4.320 0.000 0.000 0.198 62 K C -0.204 176.264 176.600 -0.221 0.000 1.045 62 K CA 0.257 56.418 56.287 -0.210 0.000 0.988 62 K CB 0.316 32.699 32.500 -0.196 0.000 0.783 62 K HN 0.164 nan 8.250 nan 0.000 0.484 63 K N 1.421 121.583 120.400 -0.396 0.000 3.161 63 K HA -0.121 4.199 4.320 0.000 0.000 0.270 63 K C -0.354 176.124 176.600 -0.203 0.000 1.115 63 K CA 0.880 56.953 56.287 -0.358 0.000 0.789 63 K CB -2.406 30.079 32.500 -0.024 0.000 1.256 63 K HN 0.452 nan 8.250 nan 0.000 0.492 64 T N -2.817 111.531 114.554 -0.344 0.000 2.932 64 T HA 0.686 5.037 4.350 0.000 0.000 0.289 64 T C -0.069 174.542 174.700 -0.148 0.000 1.039 64 T CA -0.805 61.220 62.100 -0.124 0.000 1.024 64 T CB 2.345 71.165 68.868 -0.080 0.000 1.090 64 T HN 0.040 nan 8.240 nan 0.000 0.496 65 S N 0.898 116.569 115.700 -0.047 0.000 2.542 65 S HA 0.855 5.325 4.470 0.000 0.000 0.293 65 S C -1.114 173.303 174.600 -0.304 0.000 1.089 65 S CA -0.854 57.182 58.200 -0.273 0.000 0.961 65 S CB 0.843 63.917 63.200 -0.211 0.000 1.062 65 S HN 0.821 nan 8.310 nan 0.000 0.483 66 F N -0.206 119.375 119.950 -0.616 0.000 2.629 66 F HA 0.874 5.401 4.527 0.000 0.000 0.316 66 F C -1.917 173.431 175.800 -0.754 0.000 1.081 66 F CA -1.385 56.313 58.000 -0.503 0.000 0.954 66 F CB 0.844 39.705 39.000 -0.232 0.000 1.337 66 F HN 0.461 nan 8.300 nan 0.000 0.474 67 Y N 0.498 120.873 120.300 0.124 0.000 2.457 67 Y HA 0.596 5.146 4.550 -0.000 0.000 0.343 67 Y C -0.964 175.067 175.900 0.218 0.000 0.994 67 Y CA -0.890 57.174 58.100 -0.061 0.000 1.031 67 Y CB 2.400 40.701 38.460 -0.266 0.000 1.246 67 Y HN 0.745 nan 8.280 nan 0.000 0.449 68 N N 1.755 120.735 118.700 0.467 0.000 2.610 68 N HA 0.663 5.403 4.740 0.000 0.000 0.264 68 N C -2.032 173.774 175.510 0.494 0.000 1.348 68 N CA -0.761 52.557 53.050 0.446 0.000 0.819 68 N CB 2.201 40.883 38.487 0.324 0.000 1.521 68 N HN 0.298 nan 8.380 nan 0.000 0.497 69 I N 0.983 121.805 120.570 0.419 0.000 2.439 69 I HA 0.466 4.636 4.170 0.000 0.000 0.285 69 I C 0.264 176.598 176.117 0.362 0.000 1.021 69 I CA -0.455 61.057 61.300 0.352 0.000 1.091 69 I CB 0.886 39.040 38.000 0.257 0.000 1.242 69 I HN 0.584 nan 8.210 nan 0.000 0.439 70 G N 4.395 113.428 108.800 0.389 0.000 2.412 70 G HA2 0.580 4.540 3.960 0.000 0.000 0.318 70 G HA3 0.580 4.540 3.960 0.000 0.000 0.318 70 G C -0.856 174.195 174.900 0.252 0.000 1.146 70 G CA -0.283 45.065 45.100 0.412 0.000 0.882 70 G HN 0.651 nan 8.290 nan 0.000 0.501 71 E N 0.242 120.540 120.200 0.163 0.000 2.278 71 E HA 0.597 4.947 4.350 0.000 0.000 0.272 71 E C -0.226 176.399 176.600 0.041 0.000 0.890 71 E CA -0.716 55.733 56.400 0.080 0.000 0.770 71 E CB 1.693 31.429 29.700 0.060 0.000 1.212 71 E HN 0.812 nan 8.360 nan 0.000 0.415 72 G N 2.726 111.536 108.800 0.015 0.000 2.663 72 G HA2 0.391 4.351 3.960 0.000 0.000 0.299 72 G HA3 0.391 4.351 3.960 0.000 0.000 0.299 72 G C -1.450 173.451 174.900 0.001 0.000 1.372 72 G CA -0.691 44.427 45.100 0.029 0.000 0.781 72 G HN 0.255 nan 8.290 nan 0.000 0.491 73 K N 0.507 120.933 120.400 0.043 0.000 2.221 73 K HA 0.457 4.777 4.320 0.000 0.000 0.258 73 K C -0.129 176.528 176.600 0.095 0.000 0.944 73 K CA -0.629 55.677 56.287 0.032 0.000 0.823 73 K CB 2.336 34.853 32.500 0.028 0.000 1.113 73 K HN 0.364 nan 8.250 nan 0.000 0.431 74 L N 2.902 124.172 121.223 0.078 0.000 2.485 74 L HA 0.012 4.352 4.340 0.000 0.000 0.275 74 L C 1.205 178.144 176.870 0.116 0.000 1.207 74 L CA 0.126 55.057 54.840 0.151 0.000 0.855 74 L CB 0.230 42.369 42.059 0.134 0.000 1.114 74 L HN 0.366 nan 8.230 nan 0.000 0.485 75 E N 1.004 121.281 120.200 0.128 0.000 2.391 75 E HA 0.015 4.365 4.350 0.000 0.000 0.255 75 E C 1.026 177.668 176.600 0.070 0.000 1.187 75 E CA 0.213 56.663 56.400 0.082 0.000 0.941 75 E CB 0.790 30.532 29.700 0.070 0.000 1.010 75 E HN 0.659 nan 8.360 nan 0.000 0.458 76 S N -0.620 115.110 115.700 0.050 0.000 2.515 76 S HA -0.121 4.349 4.470 0.000 0.000 0.231 76 S C 1.666 176.291 174.600 0.043 0.000 0.987 76 S CA 0.952 59.177 58.200 0.043 0.000 0.936 76 S CB -0.201 63.018 63.200 0.031 0.000 0.766 76 S HN 0.437 nan 8.310 nan 0.000 0.528 77 S N 0.756 116.482 115.700 0.044 0.000 2.428 77 S HA 0.466 4.936 4.470 0.000 0.000 0.230 77 S C 1.336 175.963 174.600 0.044 0.000 1.014 77 S CA 0.490 58.712 58.200 0.037 0.000 0.957 77 S CB -0.651 62.567 63.200 0.029 0.000 0.784 77 S HN 1.279 nan 8.310 nan 0.000 0.499 78 G N 1.039 109.878 108.800 0.065 0.000 2.217 78 G HA2 0.021 3.981 3.960 0.000 0.000 0.173 78 G HA3 0.021 3.981 3.960 0.000 0.000 0.173 78 G C -1.151 173.817 174.900 0.113 0.000 1.324 78 G CA -0.536 44.610 45.100 0.078 0.000 1.225 78 G HN 0.376 nan 8.290 nan 0.000 0.494 79 L N 2.046 123.323 121.223 0.090 0.000 2.384 79 L HA 0.518 4.858 4.340 0.000 0.000 0.258 79 L C 0.375 177.281 176.870 0.060 0.000 1.266 79 L CA 0.250 55.156 54.840 0.109 0.000 1.162 79 L CB 0.110 42.159 42.059 -0.017 0.000 1.375 79 L HN 0.594 nan 8.230 nan 0.000 0.420 80 Q N 2.985 122.879 119.800 0.158 0.000 2.320 80 Q HA 0.463 4.803 4.340 0.000 0.000 0.272 80 Q C -1.867 174.259 176.000 0.210 0.000 1.023 80 Q CA -0.738 55.099 55.803 0.057 0.000 0.855 80 Q CB 2.353 31.103 28.738 0.019 0.000 1.367 80 Q HN 0.379 nan 8.270 nan 0.000 0.406 81 Y N -1.380 118.954 120.300 0.057 0.000 2.552 81 Y HA 0.623 5.173 4.550 -0.000 0.000 0.337 81 Y C -1.117 174.778 175.900 -0.008 0.000 1.094 81 Y CA -1.043 57.085 58.100 0.047 0.000 1.028 81 Y CB 1.735 40.253 38.460 0.097 0.000 1.321 81 Y HN 0.310 nan 8.280 nan 0.000 0.456 82 T N 2.728 117.344 114.554 0.103 0.000 2.767 82 T HA 0.759 5.109 4.350 0.000 0.000 0.284 82 T C -0.355 174.328 174.700 -0.029 0.000 0.973 82 T CA -0.364 61.725 62.100 -0.018 0.000 0.996 82 T CB 0.876 69.739 68.868 -0.008 0.000 0.927 82 T HN 0.894 nan 8.240 nan 0.000 0.456 83 A N 3.982 126.656 122.820 -0.244 0.000 2.342 83 A HA 0.674 4.994 4.320 0.000 0.000 0.323 83 A C -0.027 177.449 177.584 -0.181 0.000 1.125 83 A CA -0.917 50.967 52.037 -0.256 0.000 0.785 83 A CB 0.911 19.608 19.000 -0.505 0.000 1.221 83 A HN 0.762 nan 8.150 nan 0.000 0.463 84 K N 0.477 120.862 120.400 -0.026 0.000 2.090 84 K HA 0.583 4.903 4.320 0.000 0.000 0.250 84 K C -1.289 175.397 176.600 0.142 0.000 1.004 84 K CA -0.245 56.045 56.287 0.005 0.000 0.919 84 K CB 1.107 33.579 32.500 -0.046 0.000 1.045 84 K HN 0.743 nan 8.250 nan 0.000 0.471 85 Y N -1.875 118.485 120.300 0.099 0.000 2.513 85 Y HA 0.434 4.984 4.550 0.000 0.000 0.340 85 Y C -0.879 175.100 175.900 0.133 0.000 1.055 85 Y CA -1.408 56.792 58.100 0.166 0.000 1.020 85 Y CB 0.872 39.506 38.460 0.290 0.000 1.301 85 Y HN 0.270 nan 8.280 nan 0.000 0.453 86 K N 1.501 122.065 120.400 0.273 0.000 2.126 86 K HA 0.542 4.862 4.320 0.000 0.000 0.257 86 K C -0.692 176.094 176.600 0.310 0.000 1.007 86 K CA -0.719 55.692 56.287 0.206 0.000 0.928 86 K CB 1.030 33.636 32.500 0.176 0.000 1.013 86 K HN 0.758 nan 8.250 nan 0.000 0.473 87 T N 1.614 116.306 114.554 0.231 0.000 2.771 87 T HA 0.388 4.738 4.350 0.000 0.000 0.281 87 T C -0.392 174.433 174.700 0.209 0.000 0.982 87 T CA -0.812 61.430 62.100 0.237 0.000 0.978 87 T CB 0.861 69.826 68.868 0.162 0.000 0.930 87 T HN 0.443 nan 8.240 nan 0.000 0.447 88 V N 0.626 120.699 119.914 0.264 0.000 3.102 88 V HA 0.860 4.980 4.120 0.000 0.000 0.312 88 V C -0.595 175.634 176.094 0.226 0.000 1.135 88 V CA -1.314 61.130 62.300 0.240 0.000 1.022 88 V CB 2.119 34.116 31.823 0.290 0.000 1.056 88 V HN 0.778 nan 8.190 nan 0.000 0.436 89 D N 1.054 121.530 120.400 0.127 0.000 2.511 89 D HA 0.233 4.873 4.640 0.000 0.000 0.276 89 D C 0.995 177.134 176.300 -0.267 0.000 1.220 89 D CA -0.134 53.889 54.000 0.038 0.000 1.077 89 D CB 0.745 41.570 40.800 0.042 0.000 1.126 89 D HN 0.814 nan 8.370 nan 0.000 0.583 90 K N -0.863 119.244 120.400 -0.489 0.000 2.362 90 K HA -0.060 4.260 4.320 0.000 0.000 0.200 90 K C 0.777 177.258 176.600 -0.199 0.000 1.046 90 K CA 0.636 56.389 56.287 -0.891 0.000 0.952 90 K CB -0.050 32.149 32.500 -0.501 0.000 0.753 90 K HN 0.050 nan 8.250 nan 0.000 0.466 91 K N 1.221 121.583 120.400 -0.064 0.000 2.387 91 K HA 0.116 4.436 4.320 0.000 0.000 0.198 91 K C -0.197 176.435 176.600 0.053 0.000 1.022 91 K CA 0.119 56.416 56.287 0.018 0.000 1.128 91 K CB 0.433 32.941 32.500 0.012 0.000 0.853 91 K HN 0.249 nan 8.250 nan 0.000 0.523 92 K N -0.866 119.601 120.400 0.111 0.000 3.446 92 K HA -0.160 4.160 4.320 0.000 0.000 0.312 92 K C -0.020 176.639 176.600 0.098 0.000 1.329 92 K CA 0.699 57.072 56.287 0.143 0.000 0.935 92 K CB -1.952 30.585 32.500 0.062 0.000 1.281 92 K HN 0.294 nan 8.250 nan 0.000 0.457 93 A N 1.194 124.059 122.820 0.075 0.000 2.477 93 A HA 0.374 4.694 4.320 0.000 0.000 0.246 93 A C 0.630 178.264 177.584 0.083 0.000 1.078 93 A CA -0.195 51.881 52.037 0.064 0.000 0.770 93 A CB 0.483 19.512 19.000 0.048 0.000 1.011 93 A HN 0.113 nan 8.150 nan 0.000 0.494 94 V N 4.788 124.746 119.914 0.074 0.000 2.455 94 V HA 0.071 4.191 4.120 0.000 0.000 0.273 94 V C 1.201 177.336 176.094 0.069 0.000 1.045 94 V CA 0.169 62.518 62.300 0.082 0.000 0.976 94 V CB 0.592 32.456 31.823 0.069 0.000 0.993 94 V HN 0.878 nan 8.190 nan 0.000 0.475 95 L N 3.478 124.749 121.223 0.080 0.000 2.200 95 L HA 0.244 4.584 4.340 0.000 0.000 0.200 95 L C 0.773 177.671 176.870 0.047 0.000 1.072 95 L CA 0.949 55.826 54.840 0.062 0.000 0.787 95 L CB -0.050 42.053 42.059 0.073 0.000 0.957 95 L HN 0.529 nan 8.230 nan 0.000 0.459 96 K N 0.116 120.549 120.400 0.055 0.000 2.468 96 K HA 0.316 4.636 4.320 0.000 0.000 0.252 96 K C -0.867 175.752 176.600 0.032 0.000 0.932 96 K CA -0.749 55.556 56.287 0.030 0.000 0.794 96 K CB 2.607 35.116 32.500 0.014 0.000 1.241 96 K HN -0.185 nan 8.250 nan 0.000 0.428 97 E N 1.035 121.242 120.200 0.012 0.000 2.391 97 E HA 0.174 4.524 4.350 0.000 0.000 0.255 97 E C -0.027 176.554 176.600 -0.032 0.000 1.187 97 E CA -0.166 56.238 56.400 0.007 0.000 0.941 97 E CB 0.764 30.464 29.700 0.001 0.000 1.010 97 E HN 0.703 nan 8.360 nan 0.000 0.458 98 A N 1.681 124.480 122.820 -0.035 0.000 2.466 98 A HA 0.178 4.498 4.320 0.000 0.000 0.238 98 A C 0.109 177.628 177.584 -0.108 0.000 1.074 98 A CA 0.048 52.023 52.037 -0.104 0.000 0.774 98 A CB 0.017 18.984 19.000 -0.055 0.000 1.015 98 A HN 0.606 nan 8.150 nan 0.000 0.498 99 D N -0.598 119.706 120.400 -0.161 0.000 2.758 99 D HA 0.458 5.098 4.640 0.000 0.000 0.262 99 D C 0.173 176.413 176.300 -0.100 0.000 1.113 99 D CA -0.394 53.541 54.000 -0.110 0.000 1.114 99 D CB 0.447 41.182 40.800 -0.107 0.000 1.363 99 D HN 0.300 nan 8.370 nan 0.000 0.617 100 E N -1.797 118.361 120.200 -0.070 0.000 2.481 100 E HA 0.113 4.463 4.350 0.000 0.000 0.198 100 E C 1.113 177.685 176.600 -0.047 0.000 1.027 100 E CA 0.295 56.664 56.400 -0.051 0.000 0.900 100 E CB 0.205 29.885 29.700 -0.034 0.000 0.993 100 E HN 0.482 nan 8.360 nan 0.000 0.482 101 K N -1.244 119.122 120.400 -0.057 0.000 2.335 101 K HA 0.184 4.505 4.320 0.000 0.000 0.195 101 K C 0.104 176.685 176.600 -0.031 0.000 1.058 101 K CA -0.073 56.191 56.287 -0.038 0.000 0.988 101 K CB 0.319 32.800 32.500 -0.032 0.000 0.880 101 K HN -0.142 nan 8.250 nan 0.000 0.513 102 N N 2.257 120.913 118.700 -0.074 0.000 2.422 102 N HA 0.121 4.861 4.740 0.000 0.000 0.266 102 N C -0.970 174.545 175.510 0.009 0.000 1.007 102 N CA 0.045 53.068 53.050 -0.045 0.000 0.941 102 N CB 1.805 40.177 38.487 -0.191 0.000 1.115 102 N HN 0.376 nan 8.380 nan 0.000 0.492 103 S N 0.960 116.780 115.700 0.199 0.000 2.625 103 S HA 0.660 5.130 4.470 0.000 0.000 0.271 103 S C -1.350 173.435 174.600 0.308 0.000 1.161 103 S CA -0.906 57.432 58.200 0.229 0.000 0.820 103 S CB 1.417 64.649 63.200 0.055 0.000 1.137 103 S HN 0.486 nan 8.310 nan 0.000 0.470 104 Y N -1.393 118.999 120.300 0.152 0.000 2.545 104 Y HA 0.853 5.403 4.550 -0.000 0.000 0.348 104 Y C -0.722 175.173 175.900 -0.009 0.000 1.002 104 Y CA -0.991 57.120 58.100 0.018 0.000 1.039 104 Y CB 1.413 39.834 38.460 -0.064 0.000 1.271 104 Y HN 0.616 nan 8.280 nan 0.000 0.467 105 T N 4.610 119.200 114.554 0.060 0.000 2.786 105 T HA 0.476 4.826 4.350 0.000 0.000 0.283 105 T C -1.143 173.512 174.700 -0.075 0.000 0.992 105 T CA -0.502 61.569 62.100 -0.048 0.000 0.954 105 T CB 0.816 69.672 68.868 -0.020 0.000 0.934 105 T HN 0.775 nan 8.240 nan 0.000 0.440 106 L N 3.568 124.634 121.223 -0.261 0.000 2.307 106 L HA 0.684 5.024 4.340 0.000 0.000 0.284 106 L C -0.599 176.039 176.870 -0.387 0.000 1.023 106 L CA -0.228 54.397 54.840 -0.359 0.000 0.810 106 L CB 1.389 43.121 42.059 -0.544 0.000 1.231 106 L HN 0.574 nan 8.230 nan 0.000 0.423 107 T N 3.834 118.263 114.554 -0.208 0.000 2.841 107 T HA 0.387 4.737 4.350 0.000 0.000 0.285 107 T C -0.612 173.989 174.700 -0.164 0.000 0.991 107 T CA -0.387 61.623 62.100 -0.149 0.000 0.966 107 T CB 1.725 70.562 68.868 -0.053 0.000 0.962 107 T HN 0.258 nan 8.240 nan 0.000 0.438 108 V N 5.265 125.042 119.914 -0.229 0.000 2.408 108 V HA 0.247 4.367 4.120 0.000 0.000 0.267 108 V C 0.997 177.016 176.094 -0.125 0.000 1.047 108 V CA -0.210 61.930 62.300 -0.267 0.000 0.937 108 V CB 0.739 32.275 31.823 -0.478 0.000 0.999 108 V HN 0.854 nan 8.190 nan 0.000 0.472 109 L N 2.514 123.698 121.223 -0.066 0.000 2.463 109 L HA 0.392 4.732 4.340 0.000 0.000 0.219 109 L C 0.633 177.491 176.870 -0.020 0.000 1.088 109 L CA 0.483 55.315 54.840 -0.014 0.000 0.849 109 L CB 0.325 42.417 42.059 0.054 0.000 1.012 109 L HN 0.659 nan 8.230 nan 0.000 0.468 110 E N -0.042 120.134 120.200 -0.040 0.000 2.380 110 E HA 0.682 5.032 4.350 0.000 0.000 0.281 110 E C -1.806 174.771 176.600 -0.038 0.000 0.999 110 E CA -0.352 56.031 56.400 -0.028 0.000 0.800 110 E CB 2.089 31.777 29.700 -0.021 0.000 1.228 110 E HN 0.039 nan 8.360 nan 0.000 0.436 111 A N 3.114 125.940 122.820 0.010 0.000 2.488 111 A HA 0.702 5.022 4.320 0.000 0.000 0.295 111 A C -1.494 176.157 177.584 0.111 0.000 1.045 111 A CA -0.422 51.652 52.037 0.062 0.000 0.703 111 A CB 1.006 20.091 19.000 0.143 0.000 1.271 111 A HN 0.664 nan 8.150 nan 0.000 0.400 112 D N 0.050 120.537 120.400 0.144 0.000 2.846 112 D HA 0.378 5.018 4.640 0.000 0.000 0.273 112 D C -0.168 176.260 176.300 0.214 0.000 1.145 112 D CA -0.300 53.788 54.000 0.147 0.000 1.091 112 D CB 0.120 40.976 40.800 0.094 0.000 1.364 112 D HN 0.138 nan 8.370 nan 0.000 0.613 113 D N -1.111 119.392 120.400 0.171 0.000 2.264 113 D HA -0.057 4.583 4.640 0.000 0.000 0.208 113 D C 1.274 177.731 176.300 0.261 0.000 0.966 113 D CA 1.639 55.752 54.000 0.187 0.000 0.864 113 D CB 0.087 40.954 40.800 0.112 0.000 0.933 113 D HN 0.408 nan 8.370 nan 0.000 0.499 114 S N -1.885 113.955 115.700 0.232 0.000 2.604 114 S HA 0.258 4.728 4.470 0.000 0.000 0.235 114 S C 0.646 175.373 174.600 0.213 0.000 1.043 114 S CA -0.399 57.948 58.200 0.245 0.000 0.997 114 S CB 1.088 64.378 63.200 0.150 0.000 0.956 114 S HN -0.076 nan 8.310 nan 0.000 0.535 115 S N 0.093 115.929 115.700 0.228 0.000 2.596 115 S HA 0.893 5.363 4.470 0.000 0.000 0.270 115 S C -1.070 173.477 174.600 -0.087 0.000 1.155 115 S CA -0.384 57.884 58.200 0.113 0.000 0.827 115 S CB 1.760 64.990 63.200 0.050 0.000 1.130 115 S HN 0.911 nan 8.310 nan 0.000 0.467 116 A N 0.640 123.260 122.820 -0.334 0.000 2.609 116 A HA 0.864 5.184 4.320 0.000 0.000 0.291 116 A C -2.246 175.204 177.584 -0.224 0.000 1.096 116 A CA -0.599 51.214 52.037 -0.373 0.000 0.684 116 A CB 1.395 19.947 19.000 -0.748 0.000 1.282 116 A HN 0.818 nan 8.150 nan 0.000 0.412 117 L N 1.445 122.590 121.223 -0.129 0.000 2.376 117 L HA 0.791 5.131 4.340 0.000 0.000 0.275 117 L C -0.645 176.222 176.870 -0.005 0.000 0.987 117 L CA -0.467 54.361 54.840 -0.019 0.000 0.828 117 L CB 1.724 43.798 42.059 0.026 0.000 1.249 117 L HN 1.334 nan 8.230 nan 0.000 0.409 118 V N 1.488 121.428 119.914 0.044 0.000 3.001 118 V HA 0.668 4.788 4.120 0.000 0.000 0.314 118 V C -1.241 174.899 176.094 0.076 0.000 1.099 118 V CA -0.560 61.748 62.300 0.014 0.000 0.989 118 V CB 1.864 33.661 31.823 -0.044 0.000 1.040 118 V HN 0.960 nan 8.190 nan 0.000 0.434 119 H N 2.528 121.524 119.070 -0.123 0.000 2.495 119 H HA 0.715 5.271 4.556 0.000 0.000 0.348 119 H C -1.793 173.390 175.328 -0.241 0.000 1.113 119 H CA -0.802 55.075 56.048 -0.284 0.000 1.195 119 H CB 1.967 31.491 29.762 -0.396 0.000 1.521 119 H HN 0.753 nan 8.280 nan 0.000 0.509 120 I N 4.579 124.628 120.570 -0.869 0.000 2.466 120 I HA 0.146 4.316 4.170 0.000 0.000 0.289 120 I C -0.468 175.260 176.117 -0.649 0.000 1.026 120 I CA -0.597 60.370 61.300 -0.554 0.000 1.078 120 I CB 1.671 39.437 38.000 -0.391 0.000 1.249 120 I HN 0.488 nan 8.210 nan 0.000 0.429 121 c N 7.927 126.337 118.600 -0.315 0.000 2.301 121 c HA 0.676 5.246 4.570 0.000 0.000 0.323 121 c C -0.582 173.482 174.090 -0.042 0.000 1.265 121 c CA -0.612 55.626 56.329 -0.152 0.000 1.503 121 c CB 0.246 42.757 42.510 0.001 0.000 2.195 121 c HN 0.709 nan 8.230 nan 0.000 0.477 122 L N 7.283 128.474 121.223 -0.054 0.000 2.307 122 L HA 0.699 5.039 4.340 0.000 0.000 0.282 122 L C -0.044 176.841 176.870 0.026 0.000 1.051 122 L CA 0.457 55.302 54.840 0.009 0.000 0.804 122 L CB 0.592 42.611 42.059 -0.065 0.000 1.197 122 L HN 0.736 nan 8.230 nan 0.000 0.431 123 R N 3.523 124.067 120.500 0.073 0.000 2.795 123 R HA 0.542 4.882 4.340 0.000 0.000 0.275 123 R C -1.354 174.984 176.300 0.064 0.000 0.981 123 R CA -0.866 55.265 56.100 0.051 0.000 0.917 123 R CB 2.290 32.617 30.300 0.045 0.000 1.202 123 R HN 0.630 nan 8.270 nan 0.000 0.469 124 E N 0.868 121.089 120.200 0.034 0.000 2.281 124 E HA 0.342 4.692 4.350 0.000 0.000 0.266 124 E C 0.113 176.718 176.600 0.009 0.000 0.893 124 E CA -0.006 56.410 56.400 0.026 0.000 0.798 124 E CB 1.379 31.091 29.700 0.019 0.000 1.245 124 E HN 0.759 nan 8.360 nan 0.000 0.410 125 G N 3.234 112.037 108.800 0.004 0.000 2.622 125 G HA2 -0.421 3.539 3.960 0.000 0.000 0.307 125 G HA3 -0.421 3.539 3.960 0.000 0.000 0.307 125 G C 0.856 175.757 174.900 0.002 0.000 1.226 125 G CA 0.678 45.777 45.100 -0.002 0.000 0.997 125 G HN 1.004 nan 8.290 nan 0.000 0.551 126 S N 0.325 116.025 115.700 -0.000 0.000 2.603 126 S HA 0.323 4.793 4.470 0.000 0.000 0.220 126 S C 0.674 175.276 174.600 0.002 0.000 0.967 126 S CA 1.256 59.456 58.200 0.001 0.000 0.920 126 S CB 0.248 63.448 63.200 -0.001 0.000 0.773 126 S HN 0.574 nan 8.310 nan 0.000 0.529 127 K N 2.499 122.901 120.400 0.003 0.000 2.244 127 K HA 0.439 4.759 4.320 0.000 0.000 0.260 127 K C -1.367 175.236 176.600 0.005 0.000 0.951 127 K CA -0.547 55.741 56.287 0.002 0.000 0.826 127 K CB 1.102 33.601 32.500 -0.001 0.000 1.108 127 K HN 0.092 nan 8.250 nan 0.000 0.433 128 D N 3.046 123.449 120.400 0.004 0.000 2.317 128 D HA 0.125 4.765 4.640 0.000 0.000 0.252 128 D C 1.125 177.422 176.300 -0.005 0.000 1.174 128 D CA -0.099 53.902 54.000 0.003 0.000 0.866 128 D CB 0.981 41.784 40.800 0.005 0.000 1.127 128 D HN 0.303 nan 8.370 nan 0.000 0.467 129 L N 0.978 122.194 121.223 -0.011 0.000 2.408 129 L HA 0.295 4.635 4.340 0.000 0.000 0.215 129 L C 1.224 178.070 176.870 -0.040 0.000 1.081 129 L CA 0.148 54.974 54.840 -0.024 0.000 0.840 129 L CB 0.266 42.309 42.059 -0.027 0.000 1.002 129 L HN 0.357 nan 8.230 nan 0.000 0.468 130 G N -0.901 107.869 108.800 -0.050 0.000 2.742 130 G HA2 0.337 4.297 3.960 0.000 0.000 0.296 130 G HA3 0.337 4.297 3.960 0.000 0.000 0.296 130 G C -2.311 172.533 174.900 -0.094 0.000 1.436 130 G CA -0.276 44.780 45.100 -0.073 0.000 0.928 130 G HN -0.153 nan 8.290 nan 0.000 0.520 131 D N 0.580 120.921 120.400 -0.098 0.000 2.757 131 D HA 0.550 5.190 4.640 0.000 0.000 0.249 131 D C -1.585 174.606 176.300 -0.181 0.000 1.168 131 D CA -0.399 53.508 54.000 -0.156 0.000 0.870 131 D CB 2.517 43.307 40.800 -0.016 0.000 1.411 131 D HN 0.285 nan 8.370 nan 0.000 0.525 132 L N 4.365 125.364 121.223 -0.374 0.000 2.431 132 L HA 0.483 4.823 4.340 0.000 0.000 0.266 132 L C -1.966 174.728 176.870 -0.294 0.000 0.978 132 L CA -0.527 54.180 54.840 -0.222 0.000 0.822 132 L CB 1.828 43.768 42.059 -0.198 0.000 1.310 132 L HN 0.307 nan 8.230 nan 0.000 0.409 133 Y N 1.823 122.103 120.300 -0.035 0.000 2.360 133 Y HA 0.694 5.244 4.550 0.000 0.000 0.337 133 Y C 0.300 176.319 175.900 0.198 0.000 1.039 133 Y CA -0.386 57.763 58.100 0.082 0.000 1.109 133 Y CB 2.176 40.702 38.460 0.110 0.000 1.201 133 Y HN 0.614 nan 8.280 nan 0.000 0.458 134 T N -0.292 114.481 114.554 0.366 0.000 2.881 134 T HA 0.634 4.984 4.350 0.000 0.000 0.290 134 T C -1.008 173.877 174.700 0.309 0.000 1.000 134 T CA -0.870 61.454 62.100 0.374 0.000 0.978 134 T CB 0.952 69.954 68.868 0.223 0.000 0.997 134 T HN 0.299 nan 8.240 nan 0.000 0.443 135 V N 4.542 124.651 119.914 0.324 0.000 2.498 135 V HA 0.451 4.571 4.120 0.000 0.000 0.279 135 V C 0.029 176.218 176.094 0.158 0.000 1.048 135 V CA -0.569 61.824 62.300 0.156 0.000 0.967 135 V CB 0.725 32.600 31.823 0.087 0.000 0.988 135 V HN 0.780 nan 8.190 nan 0.000 0.473 136 L N 4.966 126.199 121.223 0.017 0.000 2.354 136 L HA 0.832 5.172 4.340 0.000 0.000 0.269 136 L C 0.091 177.021 176.870 0.100 0.000 1.005 136 L CA -0.420 54.428 54.840 0.013 0.000 0.819 136 L CB 2.369 44.200 42.059 -0.379 0.000 1.311 136 L HN 0.781 nan 8.230 nan 0.000 0.423 137 T N -4.190 110.550 114.554 0.310 0.000 2.883 137 T HA 0.383 4.733 4.350 0.000 0.000 0.296 137 T C 0.322 175.244 174.700 0.370 0.000 1.117 137 T CA -0.711 61.577 62.100 0.313 0.000 1.006 137 T CB 1.669 70.644 68.868 0.179 0.000 1.191 137 T HN 0.488 nan 8.240 nan 0.000 0.508 138 H N 0.073 119.281 119.070 0.229 0.000 2.551 138 H HA 0.302 4.858 4.556 -0.000 0.000 0.266 138 H C 0.089 175.472 175.328 0.092 0.000 0.964 138 H CA 0.504 56.562 56.048 0.017 0.000 1.180 138 H CB 0.489 30.136 29.762 -0.192 0.000 1.408 138 H HN 0.523 nan 8.280 nan 0.000 0.563 139 Q N 0.171 120.032 119.800 0.101 0.000 2.423 139 Q HA 0.257 4.597 4.340 0.000 0.000 0.278 139 Q C -0.292 175.372 176.000 -0.560 0.000 1.097 139 Q CA -0.747 54.904 55.803 -0.254 0.000 0.809 139 Q CB 2.418 31.063 28.738 -0.155 0.000 1.391 139 Q HN -0.010 nan 8.270 nan 0.000 0.428 140 K N 1.670 121.427 120.400 -1.071 0.000 2.491 140 K HA -0.117 4.203 4.320 0.000 0.000 0.279 140 K C -0.680 175.747 176.600 -0.288 0.000 1.026 140 K CA 0.532 56.350 56.287 -0.781 0.000 1.070 140 K CB 0.143 32.266 32.500 -0.628 0.000 0.887 140 K HN 0.600 nan 8.250 nan 0.000 0.481 141 D N 0.566 120.883 120.400 -0.138 0.000 2.955 141 D HA -0.226 4.414 4.640 0.000 0.000 0.226 141 D C -0.309 175.971 176.300 -0.033 0.000 1.178 141 D CA 1.350 55.321 54.000 -0.048 0.000 0.808 141 D CB -1.364 39.417 40.800 -0.031 0.000 1.099 141 D HN 0.678 nan 8.370 nan 0.000 0.421 142 A N 0.246 123.045 122.820 -0.036 0.000 2.425 142 A HA 0.262 4.582 4.320 0.000 0.000 0.242 142 A C 0.821 178.429 177.584 0.040 0.000 1.077 142 A CA -0.046 51.992 52.037 0.002 0.000 0.781 142 A CB 0.598 19.607 19.000 0.015 0.000 1.020 142 A HN -0.009 nan 8.150 nan 0.000 0.494 143 E N 1.442 121.666 120.200 0.040 0.000 2.338 143 E HA 0.294 4.644 4.350 0.000 0.000 0.272 143 E C -2.282 174.352 176.600 0.056 0.000 1.029 143 E CA -1.686 54.746 56.400 0.052 0.000 0.872 143 E CB -0.071 29.648 29.700 0.032 0.000 1.015 143 E HN 0.349 nan 8.360 nan 0.000 0.417 144 P HA -0.009 nan 4.420 nan 0.000 0.271 144 P C -0.197 177.104 177.300 0.003 0.000 1.218 144 P CA -0.149 62.968 63.100 0.029 0.000 0.780 144 P CB 0.522 32.212 31.700 -0.018 0.000 0.901 145 S N 1.120 116.824 115.700 0.008 0.000 2.593 145 S HA 0.345 4.815 4.470 0.000 0.000 0.269 145 S C 1.448 176.035 174.600 -0.021 0.000 1.334 145 S CA -0.027 58.175 58.200 0.004 0.000 1.015 145 S CB 0.616 63.828 63.200 0.021 0.000 0.912 145 S HN 0.488 nan 8.310 nan 0.000 0.541 146 A N 1.655 124.464 122.820 -0.017 0.000 1.940 146 A HA -0.144 4.176 4.320 0.000 0.000 0.219 146 A C 2.171 179.736 177.584 -0.031 0.000 1.176 146 A CA 1.924 53.944 52.037 -0.028 0.000 0.631 146 A CB -0.947 18.042 19.000 -0.018 0.000 0.814 146 A HN 0.970 nan 8.150 nan 0.000 0.446 147 K N -0.435 119.955 120.400 -0.017 0.000 2.026 147 K HA -0.101 4.219 4.320 0.000 0.000 0.208 147 K C 1.764 178.346 176.600 -0.030 0.000 1.048 147 K CA 1.692 57.970 56.287 -0.015 0.000 0.929 147 K CB -0.271 32.231 32.500 0.003 0.000 0.713 147 K HN 0.218 nan 8.250 nan 0.000 0.439 148 V N 1.658 121.551 119.914 -0.036 0.000 2.515 148 V HA -0.204 3.916 4.120 0.000 0.000 0.250 148 V C 2.071 178.105 176.094 -0.099 0.000 1.058 148 V CA 1.699 63.963 62.300 -0.059 0.000 1.064 148 V CB -0.334 31.455 31.823 -0.058 0.000 0.675 148 V HN 0.346 nan 8.190 nan 0.000 0.461 149 K N -0.185 120.149 120.400 -0.110 0.000 2.097 149 K HA -0.123 4.197 4.320 0.000 0.000 0.205 149 K C 2.426 178.956 176.600 -0.116 0.000 1.050 149 K CA 1.581 57.778 56.287 -0.150 0.000 0.938 149 K CB -0.290 32.129 32.500 -0.134 0.000 0.718 149 K HN 0.352 nan 8.250 nan 0.000 0.442 150 S N 0.959 116.613 115.700 -0.077 0.000 2.370 150 S HA -0.170 4.300 4.470 0.000 0.000 0.226 150 S C 2.102 176.668 174.600 -0.056 0.000 1.033 150 S CA 1.320 59.485 58.200 -0.059 0.000 1.011 150 S CB -0.214 62.962 63.200 -0.039 0.000 0.852 150 S HN 0.445 nan 8.310 nan 0.000 0.457 151 A N 0.940 123.728 122.820 -0.054 0.000 1.972 151 A HA -0.027 4.293 4.320 0.000 0.000 0.219 151 A C 2.300 179.854 177.584 -0.050 0.000 1.169 151 A CA 1.293 53.306 52.037 -0.040 0.000 0.635 151 A CB -0.779 18.204 19.000 -0.029 0.000 0.810 151 A HN 0.344 nan 8.150 nan 0.000 0.446 152 V N -0.368 119.493 119.914 -0.089 0.000 2.261 152 V HA -0.247 3.873 4.120 0.000 0.000 0.246 152 V C 2.749 178.791 176.094 -0.088 0.000 1.047 152 V CA 2.556 64.790 62.300 -0.111 0.000 1.015 152 V CB -1.292 30.384 31.823 -0.246 0.000 0.642 152 V HN 0.589 nan 8.190 nan 0.000 0.446 153 T N -0.672 113.830 114.554 -0.086 0.000 2.759 153 T HA -0.210 4.140 4.350 0.000 0.000 0.269 153 T C 1.900 176.571 174.700 -0.049 0.000 1.042 153 T CA 1.277 63.338 62.100 -0.064 0.000 1.140 153 T CB -0.257 68.575 68.868 -0.061 0.000 0.864 153 T HN 0.445 nan 8.240 nan 0.000 0.455 154 Q N 0.589 120.363 119.800 -0.043 0.000 2.297 154 Q HA 0.154 4.494 4.340 0.000 0.000 0.204 154 Q C 2.387 178.370 176.000 -0.028 0.000 0.962 154 Q CA 0.843 56.628 55.803 -0.030 0.000 0.879 154 Q CB -0.348 28.376 28.738 -0.023 0.000 0.947 154 Q HN 0.559 nan 8.270 nan 0.000 0.462 155 A N 0.198 122.994 122.820 -0.040 0.000 2.235 155 A HA 0.273 4.593 4.320 0.000 0.000 0.208 155 A C 1.457 178.998 177.584 -0.071 0.000 1.172 155 A CA 0.895 52.904 52.037 -0.047 0.000 0.786 155 A CB -0.381 18.570 19.000 -0.082 0.000 0.804 155 A HN 0.418 nan 8.150 nan 0.000 0.479 156 G N -1.485 107.280 108.800 -0.058 0.000 2.143 156 G HA2 -0.214 3.746 3.960 0.000 0.000 0.248 156 G HA3 -0.214 3.746 3.960 0.000 0.000 0.248 156 G C 0.001 174.862 174.900 -0.065 0.000 0.991 156 G CA 0.539 45.608 45.100 -0.052 0.000 0.689 156 G HN 0.497 nan 8.290 nan 0.000 0.522 157 L N -1.127 120.051 121.223 -0.075 0.000 2.304 157 L HA 0.699 5.039 4.340 0.000 0.000 0.268 157 L C 0.424 177.299 176.870 0.009 0.000 1.010 157 L CA -1.115 53.702 54.840 -0.039 0.000 0.813 157 L CB 1.504 43.541 42.059 -0.035 0.000 1.315 157 L HN 0.079 nan 8.230 nan 0.000 0.445 158 Q N 0.857 120.698 119.800 0.068 0.000 2.341 158 Q HA 0.200 4.540 4.340 0.000 0.000 0.268 158 Q C 0.375 176.429 176.000 0.089 0.000 1.013 158 Q CA -0.587 55.240 55.803 0.041 0.000 0.798 158 Q CB 2.562 31.318 28.738 0.029 0.000 1.253 158 Q HN 0.453 nan 8.270 nan 0.000 0.457 159 L N 2.925 124.084 121.223 -0.106 0.000 2.079 159 L HA -0.215 4.125 4.340 0.000 0.000 0.210 159 L C 2.052 178.862 176.870 -0.100 0.000 1.081 159 L CA 2.525 57.154 54.840 -0.352 0.000 0.752 159 L CB -0.387 41.386 42.059 -0.478 0.000 0.896 159 L HN 0.741 nan 8.230 nan 0.000 0.433 160 S N -1.866 113.821 115.700 -0.023 0.000 2.474 160 S HA -0.185 4.285 4.470 0.000 0.000 0.235 160 S C 1.708 176.360 174.600 0.088 0.000 0.997 160 S CA 0.896 59.111 58.200 0.025 0.000 0.949 160 S CB -0.540 62.664 63.200 0.006 0.000 0.766 160 S HN 0.705 nan 8.310 nan 0.000 0.517 161 Q N -0.358 119.530 119.800 0.145 0.000 2.425 161 Q HA 0.254 4.594 4.340 0.000 0.000 0.204 161 Q C -0.551 175.541 176.000 0.152 0.000 0.933 161 Q CA -0.001 55.875 55.803 0.121 0.000 0.939 161 Q CB 0.040 28.827 28.738 0.082 0.000 1.044 161 Q HN 0.527 nan 8.270 nan 0.000 0.513 162 F N 0.390 120.308 119.950 -0.054 0.000 2.444 162 F HA 0.053 4.580 4.527 0.000 0.000 0.331 162 F C 0.577 176.281 175.800 -0.160 0.000 1.167 162 F CA -0.895 57.053 58.000 -0.086 0.000 1.262 162 F CB 0.452 39.454 39.000 0.004 0.000 1.196 162 F HN -0.307 nan 8.300 nan 0.000 0.583 163 V N 2.093 121.855 119.914 -0.254 0.000 2.455 163 V HA 0.350 4.470 4.120 0.000 0.000 0.273 163 V C 0.634 176.579 176.094 -0.249 0.000 1.045 163 V CA -0.654 61.401 62.300 -0.409 0.000 0.976 163 V CB 0.559 31.816 31.823 -0.943 0.000 0.993 163 V HN 0.854 nan 8.190 nan 0.000 0.475 164 G N 2.679 111.414 108.800 -0.108 0.000 2.355 164 G HA2 0.358 4.318 3.960 0.000 0.000 0.276 164 G HA3 0.358 4.318 3.960 0.000 0.000 0.276 164 G C 1.008 175.848 174.900 -0.100 0.000 1.198 164 G CA 0.341 45.317 45.100 -0.207 0.000 0.876 164 G HN 0.880 nan 8.290 nan 0.000 0.478 165 T N 0.215 114.743 114.554 -0.045 0.000 3.055 165 T HA -0.070 4.280 4.350 0.000 0.000 0.265 165 T C 1.950 176.696 174.700 0.077 0.000 1.111 165 T CA 1.063 63.230 62.100 0.113 0.000 1.118 165 T CB -0.066 68.946 68.868 0.240 0.000 0.909 165 T HN 0.541 nan 8.240 nan 0.000 0.501 166 K N 1.342 121.748 120.400 0.010 0.000 2.074 166 K HA -0.208 4.112 4.320 0.000 0.000 0.209 166 K C 1.300 177.919 176.600 0.033 0.000 1.048 166 K CA 2.032 58.334 56.287 0.025 0.000 0.926 166 K CB -0.372 32.125 32.500 -0.005 0.000 0.713 166 K HN 0.210 nan 8.250 nan 0.000 0.444 167 D N 0.543 120.957 120.400 0.022 0.000 2.392 167 D HA -0.062 4.578 4.640 0.000 0.000 0.228 167 D C 1.309 177.633 176.300 0.041 0.000 1.003 167 D CA 0.599 54.614 54.000 0.025 0.000 0.917 167 D CB 0.140 40.950 40.800 0.016 0.000 0.890 167 D HN 0.322 nan 8.370 nan 0.000 0.532 168 L N -0.871 120.389 121.223 0.063 0.000 2.567 168 L HA 0.188 4.528 4.340 0.000 0.000 0.225 168 L C 1.269 178.190 176.870 0.085 0.000 1.119 168 L CA 0.140 55.028 54.840 0.079 0.000 0.871 168 L CB -0.026 42.107 42.059 0.123 0.000 1.036 168 L HN 0.030 nan 8.230 nan 0.000 0.459 169 G N 0.356 109.193 108.800 0.062 0.000 2.246 169 G HA2 -0.266 3.694 3.960 0.000 0.000 0.273 169 G HA3 -0.266 3.694 3.960 0.000 0.000 0.273 169 G C 0.289 175.204 174.900 0.026 0.000 1.055 169 G CA -0.076 45.053 45.100 0.048 0.000 0.851 169 G HN 0.321 nan 8.290 nan 0.000 0.500 170 c N 0.607 119.195 118.600 -0.019 0.000 2.597 170 c HA 0.413 4.983 4.570 0.000 0.000 0.412 170 c C 0.693 174.434 174.090 -0.582 0.000 1.348 170 c CA -0.182 55.995 56.329 -0.252 0.000 1.769 170 c CB 0.601 42.953 42.510 -0.262 0.000 2.641 170 c HN 0.612 nan 8.230 nan 0.000 0.612 171 Q N 1.448 120.529 119.800 -1.199 0.000 2.365 171 Q HA 0.533 4.873 4.340 0.000 0.000 0.269 171 Q C -1.235 174.269 176.000 -0.826 0.000 1.061 171 Q CA -0.374 54.889 55.803 -0.901 0.000 0.816 171 Q CB 1.991 30.209 28.738 -0.867 0.000 1.325 171 Q HN 0.735 nan 8.270 nan 0.000 0.446 172 Y N -0.103 120.095 120.300 -0.170 0.000 2.587 172 Y HA 0.337 4.887 4.550 0.000 0.000 0.337 172 Y C 0.051 175.748 175.900 -0.339 0.000 1.065 172 Y CA -1.012 56.934 58.100 -0.257 0.000 1.126 172 Y CB 1.512 39.952 38.460 -0.035 0.000 1.279 172 Y HN 0.424 nan 8.280 nan 0.000 0.489 173 D N 0.795 120.914 120.400 -0.468 0.000 2.432 173 D HA 0.171 4.811 4.640 0.000 0.000 0.265 173 D C -0.336 175.932 176.300 -0.054 0.000 1.160 173 D CA -0.190 53.709 54.000 -0.168 0.000 0.911 173 D CB 0.492 41.273 40.800 -0.032 0.000 1.052 173 D HN 0.533 nan 8.370 nan 0.000 0.508 174 D N 1.945 122.353 120.400 0.014 0.000 2.269 174 D HA -0.110 4.530 4.640 0.000 0.000 0.208 174 D C 1.506 177.827 176.300 0.035 0.000 0.963 174 D CA 0.786 54.802 54.000 0.027 0.000 0.864 174 D CB 0.569 41.398 40.800 0.048 0.000 0.936 174 D HN 0.443 nan 8.370 nan 0.000 0.505 175 Q N -0.135 119.702 119.800 0.060 0.000 2.050 175 Q HA -0.101 4.239 4.340 0.000 0.000 0.202 175 Q C 1.900 177.949 176.000 0.081 0.000 0.980 175 Q CA 0.780 56.619 55.803 0.059 0.000 0.840 175 Q CB -0.558 28.218 28.738 0.065 0.000 0.898 175 Q HN 0.333 nan 8.270 nan 0.000 0.424 176 F N 1.064 121.024 119.950 0.017 0.000 2.134 176 F HA -0.184 4.343 4.527 0.000 0.000 0.299 176 F C 1.914 177.749 175.800 0.058 0.000 1.097 176 F CA 1.786 59.819 58.000 0.055 0.000 1.264 176 F CB -0.356 38.759 39.000 0.193 0.000 1.001 176 F HN 0.167 nan 8.300 nan 0.000 0.479 177 T N -2.256 112.358 114.554 0.100 0.000 3.129 177 T HA 0.142 4.492 4.350 0.000 0.000 0.251 177 T C 0.877 175.518 174.700 -0.099 0.000 1.117 177 T CA 0.172 62.260 62.100 -0.019 0.000 1.034 177 T CB -0.651 68.229 68.868 0.021 0.000 0.968 177 T HN 0.074 nan 8.240 nan 0.000 0.526 178 S N 1.879 117.525 115.700 -0.090 0.000 2.528 178 S HA 0.554 5.024 4.470 0.000 0.000 0.277 178 S C -0.251 174.281 174.600 -0.114 0.000 1.297 178 S CA -0.624 57.521 58.200 -0.092 0.000 1.052 178 S CB 0.033 63.196 63.200 -0.062 0.000 0.917 178 S HN 0.484 nan 8.310 nan 0.000 0.492 179 L N 0.000 121.163 121.223 -0.100 0.000 2.949 179 L HA 0.000 4.340 4.340 0.000 0.000 0.249 179 L CA 0.000 54.784 54.840 -0.093 0.000 0.813 179 L CB 0.000 42.007 42.059 -0.086 0.000 0.961 179 L HN 0.000 nan 8.230 nan 0.000 0.502