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 1hng_1_A DATA FIRST_RESID 2 DATA SEQUENCE DSGTVWGALG HGINLNIPNF QMTDDIDEVR WERGSTLVAE FKRKMKPFLK DATA SEQUENCE SGAFEILANG DLKIKNLTRD DSGTYNVTVY STNGTRILNK ALDLRILEMV DATA SEQUENCE SKPMIYWEcS NATLTcEVLE GTDVELKLYQ GKEHLRSLRQ KTMSYQWTNL DATA SEQUENCE RAPFKcKAVN RVSQESEMEV VNcPE 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.290 176.300 -0.017 0.000 2.045 2 D CA 0.000 53.988 54.000 -0.019 0.000 0.868 2 D CB 0.000 40.790 40.800 -0.016 0.000 0.688 3 S N -0.229 115.468 115.700 -0.006 0.000 2.588 3 S HA 0.990 5.460 4.470 0.000 0.000 0.275 3 S C -0.035 174.569 174.600 0.007 0.000 1.130 3 S CA -0.543 57.657 58.200 -0.000 0.000 0.855 3 S CB 1.991 65.190 63.200 -0.001 0.000 1.116 3 S HN 0.719 nan 8.310 nan 0.000 0.472 4 G N -0.117 108.688 108.800 0.009 0.000 2.766 4 G HA2 0.710 4.670 3.960 0.000 0.000 0.288 4 G HA3 0.710 4.670 3.960 0.000 0.000 0.288 4 G C -1.469 173.416 174.900 -0.024 0.000 1.408 4 G CA -0.717 44.388 45.100 0.008 0.000 0.852 4 G HN 0.739 nan 8.290 nan 0.000 0.487 5 T N -0.421 114.106 114.554 -0.046 0.000 2.885 5 T HA 0.678 5.028 4.350 0.000 0.000 0.285 5 T C -0.763 173.817 174.700 -0.200 0.000 1.019 5 T CA -0.386 61.605 62.100 -0.182 0.000 1.010 5 T CB 1.904 70.645 68.868 -0.211 0.000 1.022 5 T HN 0.446 nan 8.240 nan 0.000 0.466 6 V N 1.858 121.562 119.914 -0.349 0.000 2.841 6 V HA 0.581 4.701 4.120 0.000 0.000 0.310 6 V C -1.573 174.295 176.094 -0.377 0.000 1.090 6 V CA -1.060 61.118 62.300 -0.202 0.000 0.930 6 V CB 2.195 33.963 31.823 -0.091 0.000 1.014 6 V HN 0.920 nan 8.190 nan 0.000 0.425 7 W N 1.652 122.958 121.300 0.010 0.000 2.656 7 W HA 0.787 5.447 4.660 0.000 0.000 0.327 7 W C 0.331 176.849 176.519 -0.002 0.000 1.041 7 W CA -0.471 56.879 57.345 0.008 0.000 1.229 7 W CB 2.267 31.731 29.460 0.006 0.000 1.397 7 W HN 0.805 nan 8.180 nan 0.000 0.479 8 G N 0.560 109.485 108.800 0.209 0.000 2.574 8 G HA2 0.763 4.723 3.960 0.000 0.000 0.299 8 G HA3 0.763 4.723 3.960 0.000 0.000 0.299 8 G C -1.660 173.307 174.900 0.113 0.000 1.298 8 G CA -1.025 44.148 45.100 0.121 0.000 0.952 8 G HN 0.646 nan 8.290 nan 0.000 0.477 9 A N 0.652 123.513 122.820 0.069 0.000 2.305 9 A HA 0.650 4.970 4.320 0.000 0.000 0.322 9 A C -0.105 177.558 177.584 0.132 0.000 1.187 9 A CA -0.553 51.507 52.037 0.038 0.000 0.825 9 A CB 1.186 20.092 19.000 -0.157 0.000 1.164 9 A HN 1.090 nan 8.150 nan 0.000 0.498 10 L N 2.642 123.941 121.223 0.126 0.000 2.525 10 L HA 0.410 4.750 4.340 0.000 0.000 0.278 10 L C 1.395 178.386 176.870 0.202 0.000 1.218 10 L CA 2.166 57.083 54.840 0.128 0.000 0.878 10 L CB 0.241 42.355 42.059 0.091 0.000 1.127 10 L HN 1.625 nan 8.230 nan 0.000 0.492 11 G N 1.817 110.678 108.800 0.101 0.000 2.166 11 G HA2 -0.310 3.650 3.960 0.000 0.000 0.260 11 G HA3 -0.310 3.650 3.960 0.000 0.000 0.260 11 G C 0.177 175.001 174.900 -0.126 0.000 0.986 11 G CA 0.773 45.874 45.100 0.003 0.000 0.683 11 G HN 0.869 nan 8.290 nan 0.000 0.527 12 H N -0.665 118.399 119.070 -0.011 0.000 2.754 12 H HA 0.659 5.215 4.556 0.000 0.000 0.352 12 H C 0.983 176.294 175.328 -0.028 0.000 1.213 12 H CA 0.305 56.344 56.048 -0.015 0.000 1.244 12 H CB 1.172 30.932 29.762 -0.003 0.000 1.843 12 H HN 0.392 nan 8.280 nan 0.000 0.587 13 G N -0.307 108.534 108.800 0.069 0.000 2.502 13 G HA2 0.499 4.459 3.960 0.000 0.000 0.305 13 G HA3 0.499 4.459 3.960 0.000 0.000 0.305 13 G C -1.120 173.792 174.900 0.020 0.000 1.190 13 G CA -0.147 44.957 45.100 0.006 0.000 0.933 13 G HN 0.488 nan 8.290 nan 0.000 0.503 14 I N -0.903 119.652 120.570 -0.025 0.000 2.841 14 I HA 0.429 4.599 4.170 0.000 0.000 0.298 14 I C -1.826 174.247 176.117 -0.074 0.000 1.304 14 I CA -1.021 60.259 61.300 -0.033 0.000 1.019 14 I CB 2.522 40.498 38.000 -0.040 0.000 1.282 14 I HN 0.356 nan 8.210 nan 0.000 0.432 15 N N 6.400 125.063 118.700 -0.062 0.000 2.417 15 N HA 0.594 5.334 4.740 0.000 0.000 0.274 15 N C -1.480 173.978 175.510 -0.088 0.000 0.987 15 N CA -0.313 52.688 53.050 -0.081 0.000 0.912 15 N CB 1.866 40.333 38.487 -0.035 0.000 1.177 15 N HN 0.454 nan 8.380 nan 0.000 0.490 16 L N 3.016 124.137 121.223 -0.170 0.000 2.259 16 L HA 0.374 4.714 4.340 0.000 0.000 0.288 16 L C 0.147 177.069 176.870 0.086 0.000 1.051 16 L CA -0.840 53.938 54.840 -0.103 0.000 0.824 16 L CB 0.117 41.980 42.059 -0.327 0.000 1.206 16 L HN 0.562 nan 8.230 nan 0.000 0.429 17 N N 4.663 123.451 118.700 0.148 0.000 2.487 17 N HA 0.384 5.124 4.740 0.000 0.000 0.292 17 N C -0.449 175.217 175.510 0.260 0.000 1.108 17 N CA -0.691 52.490 53.050 0.217 0.000 0.956 17 N CB 2.177 40.747 38.487 0.139 0.000 1.176 17 N HN 0.375 nan 8.380 nan 0.000 0.484 18 I N 1.824 122.560 120.570 0.276 0.000 2.505 18 I HA 0.091 4.261 4.170 0.000 0.000 0.287 18 I C -1.675 174.533 176.117 0.153 0.000 1.104 18 I CA -1.580 59.807 61.300 0.145 0.000 1.387 18 I CB 0.432 38.466 38.000 0.056 0.000 1.404 18 I HN 0.304 nan 8.210 nan 0.000 0.528 19 P HA 0.006 nan 4.420 nan 0.000 0.271 19 P C -0.525 176.841 177.300 0.110 0.000 1.216 19 P CA -0.159 62.994 63.100 0.089 0.000 0.771 19 P CB 0.377 32.109 31.700 0.054 0.000 0.864 20 N N 1.327 120.087 118.700 0.099 0.000 2.666 20 N HA -0.262 4.478 4.740 0.000 0.000 0.274 20 N C -1.258 174.336 175.510 0.141 0.000 1.043 20 N CA 0.295 53.395 53.050 0.085 0.000 0.782 20 N CB -1.765 36.754 38.487 0.053 0.000 0.912 20 N HN 0.385 nan 8.380 nan 0.000 0.556 21 F N 0.449 120.395 119.950 -0.005 0.000 2.601 21 F HA 0.587 5.114 4.527 0.000 0.000 0.309 21 F C -1.051 174.746 175.800 -0.005 0.000 1.089 21 F CA -0.986 57.007 58.000 -0.011 0.000 0.940 21 F CB 2.158 41.147 39.000 -0.019 0.000 1.273 21 F HN 0.266 nan 8.300 nan 0.000 0.450 22 Q N 4.418 123.565 119.800 -1.089 0.000 2.305 22 Q HA 0.513 4.853 4.340 0.000 0.000 0.271 22 Q C -1.593 173.733 176.000 -1.124 0.000 1.046 22 Q CA -0.777 54.531 55.803 -0.824 0.000 0.798 22 Q CB 2.038 30.555 28.738 -0.368 0.000 1.286 22 Q HN 0.823 nan 8.270 nan 0.000 0.435 23 M N 2.709 121.861 119.600 -0.748 0.000 2.185 23 M HA 0.574 5.054 4.480 0.000 0.000 0.357 23 M C -0.896 175.299 176.300 -0.175 0.000 1.260 23 M CA 0.417 55.502 55.300 -0.357 0.000 1.124 23 M CB 0.844 33.362 32.600 -0.138 0.000 1.600 23 M HN 0.714 nan 8.290 nan 0.000 0.467 24 T N 0.278 114.796 114.554 -0.060 0.000 2.883 24 T HA 0.458 4.808 4.350 0.000 0.000 0.296 24 T C 0.178 174.907 174.700 0.048 0.000 1.117 24 T CA -0.927 61.162 62.100 -0.019 0.000 1.006 24 T CB 0.994 69.850 68.868 -0.020 0.000 1.191 24 T HN 0.541 nan 8.240 nan 0.000 0.508 25 D N 0.302 120.733 120.400 0.050 0.000 2.354 25 D HA -0.050 4.590 4.640 0.000 0.000 0.216 25 D C 1.116 177.472 176.300 0.092 0.000 0.970 25 D CA 0.847 54.894 54.000 0.079 0.000 0.905 25 D CB -0.074 40.761 40.800 0.057 0.000 0.903 25 D HN 0.567 nan 8.370 nan 0.000 0.508 26 D N -0.103 120.346 120.400 0.081 0.000 2.349 26 D HA -0.035 4.605 4.640 0.000 0.000 0.224 26 D C 0.396 176.772 176.300 0.126 0.000 1.029 26 D CA 0.183 54.236 54.000 0.087 0.000 0.879 26 D CB 0.797 41.636 40.800 0.065 0.000 0.906 26 D HN 0.178 nan 8.370 nan 0.000 0.528 27 I N 1.290 121.964 120.570 0.173 0.000 2.325 27 I HA 0.014 4.184 4.170 0.000 0.000 0.291 27 I C 1.215 177.489 176.117 0.262 0.000 1.019 27 I CA -0.018 61.426 61.300 0.240 0.000 1.302 27 I CB 1.543 39.739 38.000 0.326 0.000 1.401 27 I HN -0.211 nan 8.210 nan 0.000 0.485 28 D N 4.540 125.069 120.400 0.215 0.000 2.324 28 D HA 0.044 4.684 4.640 0.000 0.000 0.212 28 D C 0.476 176.852 176.300 0.127 0.000 0.984 28 D CA 0.863 54.953 54.000 0.149 0.000 0.885 28 D CB 0.946 41.795 40.800 0.081 0.000 0.996 28 D HN 0.647 nan 8.370 nan 0.000 0.505 29 E N -0.600 119.730 120.200 0.217 0.000 2.392 29 E HA 0.452 4.802 4.350 0.000 0.000 0.279 29 E C -2.067 174.692 176.600 0.265 0.000 0.964 29 E CA -0.920 55.594 56.400 0.190 0.000 0.777 29 E CB 2.356 32.110 29.700 0.090 0.000 1.249 29 E HN -0.144 nan 8.360 nan 0.000 0.449 30 V N 3.627 123.700 119.914 0.264 0.000 2.711 30 V HA 0.696 4.816 4.120 0.000 0.000 0.304 30 V C -1.904 174.269 176.094 0.131 0.000 1.097 30 V CA -0.436 61.930 62.300 0.110 0.000 0.906 30 V CB 1.592 33.454 31.823 0.064 0.000 1.015 30 V HN 0.740 nan 8.190 nan 0.000 0.427 31 R N 4.280 124.783 120.500 0.005 0.000 2.686 31 R HA 0.685 5.026 4.340 0.000 0.000 0.286 31 R C -2.007 174.262 176.300 -0.051 0.000 0.969 31 R CA -0.757 55.389 56.100 0.076 0.000 0.898 31 R CB 1.806 32.158 30.300 0.088 0.000 1.183 31 R HN 0.607 nan 8.270 nan 0.000 0.456 32 W N 1.463 122.802 121.300 0.064 0.000 2.471 32 W HA 0.402 5.062 4.660 0.000 0.000 0.318 32 W C -0.382 176.154 176.519 0.028 0.000 1.034 32 W CA -0.338 57.041 57.345 0.056 0.000 1.224 32 W CB 2.131 31.631 29.460 0.066 0.000 1.335 32 W HN 0.513 nan 8.180 nan 0.000 0.452 33 E N 2.340 122.675 120.200 0.225 0.000 2.288 33 E HA 0.545 4.895 4.350 0.000 0.000 0.268 33 E C -0.910 175.667 176.600 -0.038 0.000 0.885 33 E CA -1.415 55.030 56.400 0.074 0.000 0.767 33 E CB 2.854 32.569 29.700 0.025 0.000 1.220 33 E HN 0.227 nan 8.360 nan 0.000 0.427 34 R N 1.548 121.954 120.500 -0.156 0.000 2.483 34 R HA 0.419 4.759 4.340 0.000 0.000 0.303 34 R C 0.333 176.529 176.300 -0.173 0.000 0.987 34 R CA 0.508 56.407 56.100 -0.336 0.000 0.881 34 R CB 1.138 31.109 30.300 -0.549 0.000 1.177 34 R HN 0.814 nan 8.270 nan 0.000 0.451 35 G N 2.472 111.190 108.800 -0.137 0.000 2.602 35 G HA2 -0.402 3.558 3.960 0.000 0.000 0.310 35 G HA3 -0.402 3.558 3.960 0.000 0.000 0.310 35 G C 0.156 175.023 174.900 -0.055 0.000 1.183 35 G CA 0.642 45.694 45.100 -0.080 0.000 0.979 35 G HN 0.779 nan 8.290 nan 0.000 0.545 36 S N -0.326 115.349 115.700 -0.041 0.000 2.561 36 S HA 0.602 5.072 4.470 0.000 0.000 0.245 36 S C 0.164 174.752 174.600 -0.021 0.000 1.001 36 S CA 0.858 59.041 58.200 -0.028 0.000 1.002 36 S CB 0.727 63.914 63.200 -0.022 0.000 0.805 36 S HN 0.932 nan 8.310 nan 0.000 0.458 37 T N 2.147 116.687 114.554 -0.023 0.000 2.893 37 T HA 0.430 4.780 4.350 0.000 0.000 0.293 37 T C -0.961 173.748 174.700 0.014 0.000 1.027 37 T CA -0.614 61.487 62.100 0.001 0.000 0.988 37 T CB 1.725 70.597 68.868 0.006 0.000 1.043 37 T HN 0.324 nan 8.240 nan 0.000 0.461 38 L N 4.439 125.697 121.223 0.058 0.000 2.283 38 L HA 0.335 4.675 4.340 0.000 0.000 0.287 38 L C 0.897 177.900 176.870 0.221 0.000 1.073 38 L CA -0.114 54.798 54.840 0.119 0.000 0.822 38 L CB 0.837 42.920 42.059 0.041 0.000 1.186 38 L HN 0.558 nan 8.230 nan 0.000 0.436 39 V N 5.191 125.153 119.914 0.080 0.000 2.535 39 V HA 0.166 4.286 4.120 0.000 0.000 0.246 39 V C 0.777 176.772 176.094 -0.165 0.000 1.045 39 V CA 1.232 63.413 62.300 -0.199 0.000 1.058 39 V CB 0.409 31.990 31.823 -0.402 0.000 0.689 39 V HN 0.850 nan 8.190 nan 0.000 0.461 40 A N -0.569 122.312 122.820 0.103 0.000 2.604 40 A HA 0.725 5.045 4.320 0.000 0.000 0.295 40 A C -0.982 176.822 177.584 0.366 0.000 1.067 40 A CA -0.469 51.664 52.037 0.161 0.000 0.683 40 A CB 1.752 20.777 19.000 0.041 0.000 1.281 40 A HN 0.176 nan 8.150 nan 0.000 0.407 41 E N 0.920 121.350 120.200 0.383 0.000 2.304 41 E HA 0.542 4.892 4.350 0.000 0.000 0.277 41 E C -2.054 174.728 176.600 0.303 0.000 0.898 41 E CA -0.506 56.094 56.400 0.333 0.000 0.764 41 E CB 1.513 31.370 29.700 0.262 0.000 1.216 41 E HN 0.716 nan 8.360 nan 0.000 0.419 42 F N 4.411 124.470 119.950 0.182 0.000 2.436 42 F HA 0.575 5.102 4.527 0.000 0.000 0.340 42 F C -1.019 174.850 175.800 0.115 0.000 1.113 42 F CA -0.395 57.692 58.000 0.145 0.000 1.022 42 F CB 1.103 40.193 39.000 0.150 0.000 1.128 42 F HN 0.340 nan 8.300 nan 0.000 0.466 43 K N 5.069 124.939 120.400 -0.883 0.000 2.468 43 K HA 0.354 4.674 4.320 0.000 0.000 0.252 43 K C 0.473 176.543 176.600 -0.885 0.000 0.932 43 K CA -0.874 54.990 56.287 -0.705 0.000 0.794 43 K CB 1.911 34.238 32.500 -0.288 0.000 1.241 43 K HN 0.693 nan 8.250 nan 0.000 0.428 44 R N 2.100 122.233 120.500 -0.612 0.000 2.132 44 R HA -0.113 4.227 4.340 0.000 0.000 0.233 44 R C 0.103 176.318 176.300 -0.141 0.000 1.125 44 R CA 2.030 57.953 56.100 -0.294 0.000 0.914 44 R CB -0.206 30.061 30.300 -0.056 0.000 0.845 44 R HN 0.449 nan 8.270 nan 0.000 0.431 45 K N -0.196 120.152 120.400 -0.087 0.000 3.001 45 K HA 0.279 4.599 4.320 0.000 0.000 0.257 45 K C -0.423 176.150 176.600 -0.045 0.000 1.290 45 K CA 0.059 56.325 56.287 -0.036 0.000 1.252 45 K CB 0.325 32.815 32.500 -0.016 0.000 1.656 45 K HN 0.146 nan 8.250 nan 0.000 0.351 46 M N 0.444 120.002 119.600 -0.069 0.000 2.755 46 M HA 0.290 4.770 4.480 0.000 0.000 0.273 46 M C -1.480 174.811 176.300 -0.015 0.000 1.278 46 M CA -1.039 54.232 55.300 -0.047 0.000 0.819 46 M CB 2.193 34.747 32.600 -0.077 0.000 1.694 46 M HN 0.040 nan 8.290 nan 0.000 0.460 47 K N 0.920 121.330 120.400 0.017 0.000 2.130 47 K HA 0.681 5.001 4.320 0.000 0.000 0.268 47 K C -2.792 173.853 176.600 0.074 0.000 0.983 47 K CA -1.426 54.893 56.287 0.054 0.000 0.893 47 K CB 0.602 33.134 32.500 0.054 0.000 1.066 47 K HN 0.149 nan 8.250 nan 0.000 0.450 48 P HA -0.131 nan 4.420 nan 0.000 0.264 48 P C -1.419 175.970 177.300 0.149 0.000 1.179 48 P CA 0.145 63.333 63.100 0.145 0.000 0.763 48 P CB 0.182 31.976 31.700 0.156 0.000 0.806 49 F N 4.585 124.574 119.950 0.065 0.000 2.427 49 F HA 0.475 5.002 4.527 0.000 0.000 0.346 49 F C -1.464 174.379 175.800 0.072 0.000 1.120 49 F CA -0.700 57.331 58.000 0.053 0.000 1.033 49 F CB 0.590 39.610 39.000 0.033 0.000 1.126 49 F HN -0.018 nan 8.300 nan 0.000 0.462 50 L N 6.562 127.326 121.223 -0.766 0.000 2.385 50 L HA 0.339 4.679 4.340 0.000 0.000 0.273 50 L C 0.919 177.286 176.870 -0.840 0.000 0.990 50 L CA -0.793 53.712 54.840 -0.557 0.000 0.821 50 L CB 1.592 43.553 42.059 -0.163 0.000 1.279 50 L HN 0.706 nan 8.230 nan 0.000 0.412 51 K N 1.985 122.033 120.400 -0.587 0.000 2.103 51 K HA -0.082 4.238 4.320 0.000 0.000 0.207 51 K C 0.681 177.261 176.600 -0.033 0.000 1.048 51 K CA 1.482 57.615 56.287 -0.256 0.000 0.930 51 K CB 0.375 32.851 32.500 -0.040 0.000 0.716 51 K HN 0.809 nan 8.250 nan 0.000 0.444 52 S N -4.549 111.213 115.700 0.103 0.000 2.800 52 S HA 0.449 4.919 4.470 0.000 0.000 0.293 52 S C 1.009 175.631 174.600 0.037 0.000 1.209 52 S CA -0.523 57.720 58.200 0.071 0.000 0.884 52 S CB 0.687 63.948 63.200 0.101 0.000 1.244 52 S HN 0.049 nan 8.310 nan 0.000 0.540 53 G N 0.023 108.804 108.800 -0.031 0.000 2.744 53 G HA2 0.339 4.299 3.960 0.000 0.000 0.211 53 G HA3 0.339 4.299 3.960 0.000 0.000 0.211 53 G C 1.183 175.987 174.900 -0.160 0.000 1.143 53 G CA 0.591 45.649 45.100 -0.069 0.000 0.788 53 G HN 1.202 nan 8.290 nan 0.000 0.534 54 A N -0.256 122.369 122.820 -0.325 0.000 2.119 54 A HA 0.465 4.785 4.320 0.000 0.000 0.217 54 A C 0.339 177.443 177.584 -0.800 0.000 1.153 54 A CA 0.308 51.950 52.037 -0.658 0.000 0.692 54 A CB -0.144 18.245 19.000 -1.018 0.000 0.799 54 A HN 0.212 nan 8.150 nan 0.000 0.458 55 F N -1.663 118.241 119.950 -0.077 0.000 2.579 55 F HA 0.700 5.227 4.527 0.000 0.000 0.324 55 F C 0.135 175.877 175.800 -0.096 0.000 1.058 55 F CA -1.065 56.875 58.000 -0.099 0.000 0.944 55 F CB 1.532 40.470 39.000 -0.103 0.000 1.245 55 F HN 0.071 nan 8.300 nan 0.000 0.477 56 E N 1.173 121.428 120.200 0.091 0.000 2.352 56 E HA 0.407 4.757 4.350 0.000 0.000 0.280 56 E C -2.030 174.578 176.600 0.013 0.000 0.930 56 E CA -0.647 55.773 56.400 0.033 0.000 0.765 56 E CB 2.647 32.346 29.700 -0.002 0.000 1.219 56 E HN 0.491 nan 8.360 nan 0.000 0.434 57 I N 4.703 125.295 120.570 0.037 0.000 2.354 57 I HA 0.257 4.427 4.170 0.000 0.000 0.292 57 I C -0.718 175.431 176.117 0.053 0.000 0.989 57 I CA -0.566 60.766 61.300 0.053 0.000 1.188 57 I CB 1.099 39.183 38.000 0.140 0.000 1.342 57 I HN 0.578 nan 8.210 nan 0.000 0.457 58 L N 6.023 127.268 121.223 0.037 0.000 2.468 58 L HA 0.390 4.730 4.340 0.000 0.000 0.254 58 L C 1.692 178.565 176.870 0.005 0.000 1.171 58 L CA 0.428 55.281 54.840 0.023 0.000 0.809 58 L CB 0.757 42.827 42.059 0.019 0.000 1.155 58 L HN 0.729 nan 8.230 nan 0.000 0.473 59 A N 1.644 124.455 122.820 -0.015 0.000 1.958 59 A HA -0.222 4.098 4.320 0.000 0.000 0.221 59 A C 1.321 178.853 177.584 -0.086 0.000 1.178 59 A CA 2.151 54.153 52.037 -0.057 0.000 0.642 59 A CB -0.880 18.100 19.000 -0.033 0.000 0.816 59 A HN 0.882 nan 8.150 nan 0.000 0.453 60 N N -1.838 116.855 118.700 -0.012 0.000 2.235 60 N HA 0.288 5.028 4.740 0.000 0.000 0.209 60 N C 0.898 176.518 175.510 0.183 0.000 1.122 60 N CA 0.991 54.065 53.050 0.041 0.000 0.845 60 N CB -0.156 38.360 38.487 0.047 0.000 1.004 60 N HN 0.866 nan 8.380 nan 0.000 0.499 61 G N -0.097 108.774 108.800 0.118 0.000 2.176 61 G HA2 -0.248 3.712 3.960 0.000 0.000 0.253 61 G HA3 -0.248 3.712 3.960 0.000 0.000 0.253 61 G C -0.720 174.413 174.900 0.388 0.000 0.979 61 G CA 0.109 45.349 45.100 0.233 0.000 0.641 61 G HN 0.447 nan 8.290 nan 0.000 0.530 62 D N 0.075 120.635 120.400 0.266 0.000 2.372 62 D HA 0.410 5.050 4.640 0.000 0.000 0.243 62 D C 0.759 177.049 176.300 -0.017 0.000 1.121 62 D CA -0.222 53.919 54.000 0.234 0.000 0.898 62 D CB 1.018 41.891 40.800 0.122 0.000 1.202 62 D HN 0.195 nan 8.370 nan 0.000 0.428 63 L N 2.189 123.147 121.223 -0.442 0.000 2.290 63 L HA 0.197 4.537 4.340 0.000 0.000 0.284 63 L C 0.230 176.868 176.870 -0.386 0.000 1.078 63 L CA -0.325 54.056 54.840 -0.764 0.000 0.815 63 L CB 0.657 41.786 42.059 -1.550 0.000 1.162 63 L HN 0.119 nan 8.230 nan 0.000 0.435 64 K N 6.777 127.054 120.400 -0.204 0.000 2.265 64 K HA 0.435 4.755 4.320 0.000 0.000 0.267 64 K C -1.030 175.519 176.600 -0.085 0.000 0.994 64 K CA -0.532 55.680 56.287 -0.124 0.000 0.860 64 K CB 1.030 33.487 32.500 -0.072 0.000 1.099 64 K HN 0.563 nan 8.250 nan 0.000 0.448 65 I N 5.616 126.126 120.570 -0.101 0.000 2.330 65 I HA 0.153 4.323 4.170 0.000 0.000 0.289 65 I C 1.158 177.192 176.117 -0.137 0.000 1.001 65 I CA -0.452 60.779 61.300 -0.114 0.000 1.193 65 I CB 1.633 39.586 38.000 -0.078 0.000 1.345 65 I HN 0.548 nan 8.210 nan 0.000 0.461 66 K N 3.574 123.865 120.400 -0.183 0.000 2.057 66 K HA -0.101 4.219 4.320 0.000 0.000 0.206 66 K C 0.529 177.056 176.600 -0.120 0.000 1.050 66 K CA 1.242 57.446 56.287 -0.139 0.000 0.935 66 K CB -0.042 32.366 32.500 -0.152 0.000 0.715 66 K HN 0.551 nan 8.250 nan 0.000 0.439 67 N N 0.307 118.924 118.700 -0.138 0.000 2.621 67 N HA 0.169 4.909 4.740 0.000 0.000 0.271 67 N C -1.276 174.183 175.510 -0.084 0.000 1.181 67 N CA -0.233 52.753 53.050 -0.107 0.000 0.805 67 N CB 0.677 39.094 38.487 -0.117 0.000 1.351 67 N HN -0.086 nan 8.380 nan 0.000 0.539 68 L N 1.905 123.105 121.223 -0.037 0.000 2.514 68 L HA 0.188 4.528 4.340 0.000 0.000 0.280 68 L C 0.204 177.079 176.870 0.008 0.000 1.223 68 L CA 0.532 55.371 54.840 -0.002 0.000 0.864 68 L CB 0.558 42.640 42.059 0.038 0.000 1.118 68 L HN 0.529 nan 8.230 nan 0.000 0.494 69 T N 2.269 116.836 114.554 0.020 0.000 2.912 69 T HA 0.256 4.606 4.350 0.000 0.000 0.299 69 T C 0.840 175.568 174.700 0.046 0.000 1.052 69 T CA -0.728 61.386 62.100 0.024 0.000 0.996 69 T CB 2.049 70.923 68.868 0.010 0.000 1.070 69 T HN 0.511 nan 8.240 nan 0.000 0.465 70 R N 0.988 121.516 120.500 0.046 0.000 2.174 70 R HA -0.148 4.192 4.340 0.000 0.000 0.253 70 R C 1.043 177.377 176.300 0.057 0.000 1.165 70 R CA 1.568 57.699 56.100 0.052 0.000 0.984 70 R CB 0.009 30.335 30.300 0.044 0.000 0.873 70 R HN 0.603 nan 8.270 nan 0.000 0.456 71 D N -0.002 120.432 120.400 0.056 0.000 2.349 71 D HA -0.060 4.580 4.640 0.000 0.000 0.224 71 D C 0.334 176.691 176.300 0.095 0.000 1.029 71 D CA 0.625 54.663 54.000 0.063 0.000 0.879 71 D CB 0.155 40.987 40.800 0.053 0.000 0.906 71 D HN 0.210 nan 8.370 nan 0.000 0.528 72 D N 0.298 120.769 120.400 0.119 0.000 2.339 72 D HA -0.021 4.620 4.640 0.000 0.000 0.217 72 D C 0.955 177.404 176.300 0.249 0.000 1.050 72 D CA 0.161 54.283 54.000 0.203 0.000 0.856 72 D CB 0.448 41.356 40.800 0.181 0.000 0.922 72 D HN 0.100 nan 8.370 nan 0.000 0.518 73 S N -0.388 115.408 115.700 0.159 0.000 2.652 73 S HA 0.686 5.156 4.470 0.000 0.000 0.270 73 S C 0.639 175.321 174.600 0.136 0.000 1.243 73 S CA 0.033 58.324 58.200 0.152 0.000 0.999 73 S CB 2.297 65.546 63.200 0.081 0.000 0.973 73 S HN 0.269 nan 8.310 nan 0.000 0.544 74 G N 0.180 109.057 108.800 0.129 0.000 2.353 74 G HA2 0.250 4.210 3.960 0.000 0.000 0.424 74 G HA3 0.250 4.210 3.960 0.000 0.000 0.424 74 G C -0.866 174.096 174.900 0.103 0.000 1.320 74 G CA -0.662 44.471 45.100 0.054 0.000 0.995 74 G HN 0.932 nan 8.290 nan 0.000 0.580 75 T N 1.052 115.614 114.554 0.013 0.000 2.794 75 T HA 0.539 4.889 4.350 0.000 0.000 0.296 75 T C -0.685 173.996 174.700 -0.032 0.000 0.949 75 T CA 0.477 62.605 62.100 0.047 0.000 1.101 75 T CB 0.591 69.463 68.868 0.006 0.000 0.905 75 T HN 0.398 nan 8.240 nan 0.000 0.516 76 Y N 2.225 122.568 120.300 0.070 0.000 2.387 76 Y HA 0.402 4.952 4.550 0.000 0.000 0.336 76 Y C 0.860 176.827 175.900 0.111 0.000 1.067 76 Y CA -0.907 57.278 58.100 0.141 0.000 1.114 76 Y CB 1.391 39.994 38.460 0.238 0.000 1.208 76 Y HN 0.516 nan 8.280 nan 0.000 0.458 77 N N 1.600 120.408 118.700 0.179 0.000 2.314 77 N HA 0.535 5.275 4.740 0.000 0.000 0.294 77 N C -1.723 173.699 175.510 -0.146 0.000 1.029 77 N CA -0.345 52.712 53.050 0.012 0.000 0.845 77 N CB 2.267 40.741 38.487 -0.023 0.000 1.321 77 N HN 0.331 nan 8.380 nan 0.000 0.481 78 V N 0.555 120.242 119.914 -0.378 0.000 2.513 78 V HA 0.688 4.808 4.120 0.000 0.000 0.299 78 V C 0.035 175.861 176.094 -0.446 0.000 1.035 78 V CA -0.732 61.142 62.300 -0.710 0.000 0.889 78 V CB 1.405 32.613 31.823 -1.026 0.000 0.988 78 V HN 0.722 nan 8.190 nan 0.000 0.440 79 T N 1.128 115.438 114.554 -0.406 0.000 2.991 79 T HA 0.691 5.041 4.350 0.000 0.000 0.303 79 T C -0.823 173.669 174.700 -0.347 0.000 1.015 79 T CA -0.682 61.214 62.100 -0.341 0.000 1.007 79 T CB 1.625 70.381 68.868 -0.186 0.000 1.034 79 T HN 0.951 nan 8.240 nan 0.000 0.446 80 V N 3.463 123.104 119.914 -0.456 0.000 2.823 80 V HA 0.840 4.960 4.120 0.000 0.000 0.312 80 V C -2.139 173.717 176.094 -0.397 0.000 1.072 80 V CA -0.878 61.228 62.300 -0.323 0.000 0.937 80 V CB 1.750 33.285 31.823 -0.479 0.000 1.013 80 V HN 0.927 nan 8.190 nan 0.000 0.430 81 Y N 3.260 123.538 120.300 -0.036 0.000 2.442 81 Y HA 0.653 5.203 4.550 0.000 0.000 0.344 81 Y C 0.677 176.600 175.900 0.038 0.000 0.976 81 Y CA -0.411 57.686 58.100 -0.005 0.000 1.040 81 Y CB 2.356 40.807 38.460 -0.014 0.000 1.228 81 Y HN 0.859 nan 8.280 nan 0.000 0.451 82 S N -1.019 114.791 115.700 0.183 0.000 2.634 82 S HA 0.101 4.571 4.470 0.000 0.000 0.261 82 S C 1.154 175.829 174.600 0.126 0.000 1.271 82 S CA -0.053 58.232 58.200 0.141 0.000 0.985 82 S CB 0.860 64.120 63.200 0.100 0.000 0.968 82 S HN 0.788 nan 8.310 nan 0.000 0.568 83 T N -0.565 114.046 114.554 0.096 0.000 2.881 83 T HA -0.152 4.198 4.350 0.000 0.000 0.270 83 T C 1.176 175.906 174.700 0.049 0.000 1.068 83 T CA 1.197 63.338 62.100 0.067 0.000 1.131 83 T CB -0.858 68.045 68.868 0.059 0.000 0.871 83 T HN 0.794 nan 8.240 nan 0.000 0.479 84 N N 1.799 120.531 118.700 0.054 0.000 2.362 84 N HA 0.181 4.921 4.740 0.000 0.000 0.211 84 N C 1.289 176.830 175.510 0.052 0.000 1.170 84 N CA 0.472 53.547 53.050 0.042 0.000 0.828 84 N CB -0.591 37.919 38.487 0.038 0.000 1.034 84 N HN 0.622 nan 8.380 nan 0.000 0.475 85 G N -0.281 108.562 108.800 0.073 0.000 2.179 85 G HA2 -0.266 3.694 3.960 0.000 0.000 0.257 85 G HA3 -0.266 3.694 3.960 0.000 0.000 0.257 85 G C -0.227 174.776 174.900 0.172 0.000 1.010 85 G CA 0.633 45.791 45.100 0.097 0.000 0.736 85 G HN 0.474 nan 8.290 nan 0.000 0.513 86 T N 0.296 114.944 114.554 0.157 0.000 2.845 86 T HA 0.459 4.809 4.350 0.000 0.000 0.288 86 T C 0.652 175.400 174.700 0.080 0.000 0.980 86 T CA -0.531 61.634 62.100 0.108 0.000 1.071 86 T CB 1.606 70.505 68.868 0.052 0.000 0.941 86 T HN 0.362 nan 8.240 nan 0.000 0.487 87 R N 4.157 124.635 120.500 -0.036 0.000 2.429 87 R HA 0.089 4.429 4.340 0.000 0.000 0.302 87 R C 0.914 177.053 176.300 -0.268 0.000 1.268 87 R CA -0.467 55.384 56.100 -0.416 0.000 1.090 87 R CB -0.254 29.825 30.300 -0.368 0.000 1.102 87 R HN 0.530 nan 8.270 nan 0.000 0.522 88 I N 3.486 123.911 120.570 -0.242 0.000 2.208 88 I HA -0.196 3.974 4.170 0.000 0.000 0.245 88 I C 1.205 177.231 176.117 -0.151 0.000 1.097 88 I CA 1.376 62.599 61.300 -0.129 0.000 1.363 88 I CB -0.958 37.005 38.000 -0.061 0.000 1.051 88 I HN 0.561 nan 8.210 nan 0.000 0.413 89 L N -0.426 120.648 121.223 -0.248 0.000 2.556 89 L HA 0.437 4.777 4.340 0.000 0.000 0.257 89 L C -1.170 175.531 176.870 -0.281 0.000 0.955 89 L CA -0.545 54.162 54.840 -0.222 0.000 0.850 89 L CB 2.563 44.502 42.059 -0.201 0.000 1.398 89 L HN 0.154 nan 8.230 nan 0.000 0.412 90 N N 3.196 121.769 118.700 -0.212 0.000 2.571 90 N HA 0.387 5.127 4.740 0.000 0.000 0.286 90 N C -1.731 173.687 175.510 -0.154 0.000 1.138 90 N CA -0.678 52.252 53.050 -0.200 0.000 0.859 90 N CB 1.214 39.606 38.487 -0.157 0.000 1.414 90 N HN 0.476 nan 8.380 nan 0.000 0.529 91 K N 1.450 121.745 120.400 -0.175 0.000 2.385 91 K HA 0.656 4.976 4.320 0.000 0.000 0.248 91 K C -1.113 175.427 176.600 -0.100 0.000 0.955 91 K CA -0.710 55.505 56.287 -0.122 0.000 0.816 91 K CB 2.164 34.591 32.500 -0.120 0.000 1.250 91 K HN 0.491 nan 8.250 nan 0.000 0.434 92 A N 2.507 125.301 122.820 -0.043 0.000 2.342 92 A HA 0.806 5.126 4.320 0.000 0.000 0.323 92 A C -0.961 176.648 177.584 0.042 0.000 1.125 92 A CA -0.710 51.328 52.037 0.001 0.000 0.785 92 A CB 0.668 19.665 19.000 -0.005 0.000 1.221 92 A HN 0.559 nan 8.150 nan 0.000 0.463 93 L N 1.479 122.766 121.223 0.106 0.000 2.408 93 L HA 0.422 4.762 4.340 0.000 0.000 0.268 93 L C -1.097 175.833 176.870 0.100 0.000 0.986 93 L CA -0.891 54.008 54.840 0.098 0.000 0.820 93 L CB 2.336 44.479 42.059 0.140 0.000 1.303 93 L HN 0.629 nan 8.230 nan 0.000 0.411 94 D N 3.292 123.697 120.400 0.008 0.000 2.359 94 D HA 0.284 4.924 4.640 0.000 0.000 0.230 94 D C -0.792 175.447 176.300 -0.102 0.000 1.118 94 D CA -0.081 53.898 54.000 -0.034 0.000 0.844 94 D CB 1.447 42.180 40.800 -0.111 0.000 1.059 94 D HN 0.318 nan 8.370 nan 0.000 0.493 95 L N 4.872 126.094 121.223 -0.002 0.000 2.260 95 L HA 0.360 4.700 4.340 0.000 0.000 0.289 95 L C 0.006 176.815 176.870 -0.101 0.000 1.057 95 L CA -0.462 54.340 54.840 -0.064 0.000 0.811 95 L CB 0.315 42.389 42.059 0.024 0.000 1.184 95 L HN 0.197 nan 8.230 nan 0.000 0.429 96 R N 5.681 126.033 120.500 -0.246 0.000 2.393 96 R HA 0.455 4.795 4.340 0.000 0.000 0.315 96 R C -0.801 175.511 176.300 0.020 0.000 0.952 96 R CA -0.782 55.196 56.100 -0.205 0.000 0.842 96 R CB 1.992 31.908 30.300 -0.639 0.000 1.163 96 R HN 0.522 nan 8.270 nan 0.000 0.450 97 I N 0.923 121.547 120.570 0.090 0.000 2.441 97 I HA 0.510 4.680 4.170 0.000 0.000 0.295 97 I C -1.020 175.192 176.117 0.158 0.000 0.994 97 I CA -0.418 60.959 61.300 0.129 0.000 1.144 97 I CB 1.191 39.245 38.000 0.089 0.000 1.314 97 I HN 0.448 nan 8.210 nan 0.000 0.445 98 L N 4.548 125.868 121.223 0.163 0.000 2.279 98 L HA 0.637 4.977 4.340 0.000 0.000 0.262 98 L C -0.219 176.699 176.870 0.080 0.000 1.019 98 L CA -0.909 54.009 54.840 0.130 0.000 0.823 98 L CB 1.975 44.111 42.059 0.130 0.000 1.358 98 L HN 0.630 nan 8.230 nan 0.000 0.432 99 E N 1.048 121.284 120.200 0.059 0.000 2.204 99 E HA 0.448 4.798 4.350 0.000 0.000 0.276 99 E C -0.928 175.682 176.600 0.017 0.000 0.974 99 E CA -0.602 55.823 56.400 0.041 0.000 0.815 99 E CB 2.050 31.776 29.700 0.042 0.000 1.119 99 E HN 0.393 nan 8.360 nan 0.000 0.393 100 M N 1.806 121.408 119.600 0.002 0.000 2.243 100 M HA 0.125 4.605 4.480 0.000 0.000 0.341 100 M C 0.073 176.371 176.300 -0.003 0.000 1.130 100 M CA -0.315 54.972 55.300 -0.022 0.000 1.162 100 M CB 0.814 33.383 32.600 -0.052 0.000 1.497 100 M HN 0.248 nan 8.290 nan 0.000 0.456 101 V N 2.451 122.359 119.914 -0.010 0.000 2.924 101 V HA 0.127 4.247 4.120 0.000 0.000 0.305 101 V C 0.511 176.609 176.094 0.007 0.000 1.073 101 V CA 0.054 62.353 62.300 0.000 0.000 1.098 101 V CB 1.625 33.444 31.823 -0.007 0.000 1.000 101 V HN 1.081 nan 8.190 nan 0.000 0.484 102 S N 4.435 120.144 115.700 0.016 0.000 2.758 102 S HA 0.525 4.996 4.470 0.000 0.000 0.292 102 S C -0.336 174.278 174.600 0.023 0.000 1.131 102 S CA -0.798 57.414 58.200 0.020 0.000 0.997 102 S CB 1.060 64.274 63.200 0.023 0.000 1.111 102 S HN 0.638 nan 8.310 nan 0.000 0.552 103 K N 1.374 121.790 120.400 0.027 0.000 2.368 103 K HA 0.328 4.648 4.320 0.000 0.000 0.282 103 K C -2.566 174.059 176.600 0.043 0.000 1.035 103 K CA -1.679 54.627 56.287 0.033 0.000 0.973 103 K CB 0.008 32.527 32.500 0.032 0.000 0.957 103 K HN 0.363 nan 8.250 nan 0.000 0.474 104 P HA 0.051 nan 4.420 nan 0.000 0.272 104 P C -0.887 176.460 177.300 0.078 0.000 1.223 104 P CA 0.170 63.306 63.100 0.061 0.000 0.784 104 P CB 0.668 32.404 31.700 0.060 0.000 0.923 105 M N 2.192 121.852 119.600 0.101 0.000 2.294 105 M HA 0.451 4.931 4.480 0.000 0.000 0.335 105 M C -0.371 176.035 176.300 0.175 0.000 1.079 105 M CA -0.306 55.078 55.300 0.140 0.000 0.982 105 M CB 1.400 34.092 32.600 0.153 0.000 1.651 105 M HN 0.134 nan 8.290 nan 0.000 0.437 106 I N 3.839 124.520 120.570 0.185 0.000 2.406 106 I HA 0.497 4.667 4.170 0.000 0.000 0.290 106 I C -1.165 175.105 176.117 0.256 0.000 0.999 106 I CA -0.856 60.538 61.300 0.157 0.000 1.124 106 I CB 1.148 39.247 38.000 0.165 0.000 1.289 106 I HN 0.639 nan 8.210 nan 0.000 0.441 107 Y N 4.743 125.088 120.300 0.076 0.000 2.615 107 Y HA 0.818 5.368 4.550 0.000 0.000 0.341 107 Y C -1.619 174.301 175.900 0.033 0.000 1.089 107 Y CA -1.559 56.484 58.100 -0.096 0.000 1.049 107 Y CB 1.403 39.760 38.460 -0.173 0.000 1.296 107 Y HN 0.511 nan 8.280 nan 0.000 0.470 108 W N 0.152 121.562 121.300 0.183 0.000 3.167 108 W HA 0.646 5.306 4.660 0.000 0.000 0.324 108 W C -1.553 175.108 176.519 0.236 0.000 1.230 108 W CA -0.705 56.748 57.345 0.180 0.000 1.184 108 W CB 1.997 31.585 29.460 0.213 0.000 1.414 108 W HN 0.599 nan 8.180 nan 0.000 0.551 109 E N 0.879 121.354 120.200 0.458 0.000 2.216 109 E HA 0.341 4.691 4.350 0.000 0.000 0.260 109 E C 0.286 177.067 176.600 0.302 0.000 0.880 109 E CA -0.354 56.211 56.400 0.275 0.000 0.765 109 E CB 2.072 31.838 29.700 0.109 0.000 1.174 109 E HN 0.523 nan 8.360 nan 0.000 0.417 110 c N 1.853 120.687 118.600 0.391 0.000 2.446 110 c HA -0.101 4.469 4.570 0.000 0.000 0.277 110 c C 2.444 176.604 174.090 0.116 0.000 1.275 110 c CA 0.861 57.406 56.329 0.360 0.000 1.727 110 c CB -0.680 42.057 42.510 0.379 0.000 2.010 110 c HN 0.729 nan 8.230 nan 0.000 0.486 111 S N 3.192 118.935 115.700 0.072 0.000 2.389 111 S HA -0.228 4.242 4.470 0.000 0.000 0.229 111 S C 1.264 175.823 174.600 -0.069 0.000 1.048 111 S CA 2.128 60.332 58.200 0.007 0.000 1.117 111 S CB -0.706 62.498 63.200 0.006 0.000 1.020 111 S HN 0.853 nan 8.310 nan 0.000 0.430 112 N N 1.605 120.238 118.700 -0.112 0.000 2.322 112 N HA 0.416 5.156 4.740 0.000 0.000 0.216 112 N C 0.315 175.605 175.510 -0.368 0.000 1.144 112 N CA 0.531 53.469 53.050 -0.186 0.000 0.830 112 N CB -0.529 37.872 38.487 -0.143 0.000 1.034 112 N HN 0.475 nan 8.380 nan 0.000 0.484 113 A N -0.517 121.993 122.820 -0.516 0.000 2.462 113 A HA -0.175 4.145 4.320 0.000 0.000 0.294 113 A C -0.138 176.550 177.584 -1.493 0.000 1.461 113 A CA 1.034 52.286 52.037 -1.309 0.000 0.765 113 A CB -2.447 15.848 19.000 -1.176 0.000 1.071 113 A HN 0.403 nan 8.150 nan 0.000 0.401 114 T N 0.210 114.290 114.554 -0.790 0.000 2.792 114 T HA 0.605 4.955 4.350 0.000 0.000 0.280 114 T C -0.155 174.555 174.700 0.018 0.000 0.990 114 T CA -0.230 61.659 62.100 -0.351 0.000 0.960 114 T CB 1.656 70.407 68.868 -0.195 0.000 0.939 114 T HN 0.830 nan 8.240 nan 0.000 0.439 115 L N 2.791 124.092 121.223 0.130 0.000 2.334 115 L HA 0.804 5.144 4.340 0.000 0.000 0.272 115 L C -0.598 176.220 176.870 -0.087 0.000 1.020 115 L CA -0.086 54.833 54.840 0.131 0.000 0.812 115 L CB 1.842 43.881 42.059 -0.034 0.000 1.264 115 L HN 0.601 nan 8.230 nan 0.000 0.439 116 T N 3.001 117.392 114.554 -0.272 0.000 2.928 116 T HA 0.318 4.669 4.350 0.000 0.000 0.296 116 T C -1.430 173.036 174.700 -0.391 0.000 1.000 116 T CA -0.363 61.495 62.100 -0.403 0.000 0.989 116 T CB 1.165 69.593 68.868 -0.734 0.000 1.005 116 T HN 0.717 nan 8.240 nan 0.000 0.442 117 c N 3.602 122.088 118.600 -0.190 0.000 2.382 117 c HA 0.821 5.391 4.570 0.000 0.000 0.327 117 c C -0.481 173.592 174.090 -0.028 0.000 1.250 117 c CA -0.213 56.066 56.329 -0.083 0.000 1.707 117 c CB 0.198 42.683 42.510 -0.042 0.000 2.272 117 c HN 1.042 nan 8.230 nan 0.000 0.506 118 E N 3.135 123.363 120.200 0.045 0.000 2.343 118 E HA 0.663 5.013 4.350 0.000 0.000 0.278 118 E C -2.027 174.619 176.600 0.078 0.000 0.910 118 E CA -0.479 55.970 56.400 0.082 0.000 0.757 118 E CB 2.338 32.142 29.700 0.174 0.000 1.218 118 E HN 0.605 nan 8.360 nan 0.000 0.435 119 V N 5.284 125.233 119.914 0.058 0.000 2.709 119 V HA 0.243 4.363 4.120 0.000 0.000 0.308 119 V C -0.204 175.914 176.094 0.041 0.000 1.062 119 V CA -0.460 61.868 62.300 0.047 0.000 0.901 119 V CB 1.749 33.593 31.823 0.036 0.000 1.003 119 V HN 0.820 nan 8.190 nan 0.000 0.425 120 L N 3.940 125.185 121.223 0.037 0.000 2.127 120 L HA 0.383 4.723 4.340 0.000 0.000 0.203 120 L C 0.930 177.816 176.870 0.026 0.000 1.080 120 L CA 1.373 56.231 54.840 0.030 0.000 0.768 120 L CB -0.185 41.890 42.059 0.026 0.000 0.924 120 L HN 0.719 nan 8.230 nan 0.000 0.444 121 E N -1.661 118.554 120.200 0.025 0.000 2.221 121 E HA 0.619 4.969 4.350 0.000 0.000 0.268 121 E C -0.298 176.315 176.600 0.021 0.000 0.933 121 E CA 0.029 56.443 56.400 0.023 0.000 0.809 121 E CB 1.643 31.357 29.700 0.023 0.000 1.190 121 E HN 0.185 nan 8.360 nan 0.000 0.406 122 G N 0.432 109.245 108.800 0.022 0.000 2.357 122 G HA2 0.265 4.225 3.960 0.000 0.000 0.643 122 G HA3 0.265 4.225 3.960 0.000 0.000 0.643 122 G C -1.028 173.885 174.900 0.023 0.000 1.358 122 G CA -0.533 44.578 45.100 0.018 0.000 0.986 122 G HN 0.563 nan 8.290 nan 0.000 0.620 123 T N -0.209 114.358 114.554 0.022 0.000 2.993 123 T HA 0.527 4.877 4.350 0.000 0.000 0.312 123 T C -0.197 174.517 174.700 0.023 0.000 1.115 123 T CA 1.034 63.153 62.100 0.033 0.000 1.027 123 T CB 1.669 70.566 68.868 0.048 0.000 1.116 123 T HN 1.883 nan 8.240 nan 0.000 0.464 124 D N 1.790 122.206 120.400 0.027 0.000 2.697 124 D HA -0.144 4.496 4.640 0.000 0.000 0.238 124 D C -0.315 175.975 176.300 -0.018 0.000 1.152 124 D CA 0.537 54.544 54.000 0.011 0.000 0.666 124 D CB -0.928 39.885 40.800 0.021 0.000 1.037 124 D HN 0.251 nan 8.370 nan 0.000 0.423 125 V N 0.860 120.771 119.914 -0.005 0.000 2.607 125 V HA 0.418 4.538 4.120 0.000 0.000 0.289 125 V C 0.713 176.802 176.094 -0.008 0.000 1.053 125 V CA -0.147 62.147 62.300 -0.009 0.000 0.996 125 V CB 1.736 33.560 31.823 0.003 0.000 0.995 125 V HN 0.294 nan 8.190 nan 0.000 0.476 126 E N 2.860 123.053 120.200 -0.011 0.000 2.248 126 E HA 0.536 4.886 4.350 0.000 0.000 0.267 126 E C -1.893 174.711 176.600 0.006 0.000 0.877 126 E CA -0.827 55.571 56.400 -0.004 0.000 0.759 126 E CB 1.954 31.648 29.700 -0.010 0.000 1.182 126 E HN 0.445 nan 8.360 nan 0.000 0.418 127 L N 3.992 125.218 121.223 0.005 0.000 2.307 127 L HA 0.449 4.789 4.340 0.000 0.000 0.284 127 L C -0.798 176.065 176.870 -0.013 0.000 1.023 127 L CA -0.388 54.454 54.840 0.003 0.000 0.810 127 L CB 1.342 43.399 42.059 -0.004 0.000 1.231 127 L HN 0.417 nan 8.230 nan 0.000 0.423 128 K N 5.604 125.996 120.400 -0.013 0.000 2.463 128 K HA 0.475 4.795 4.320 0.000 0.000 0.255 128 K C -1.365 175.084 176.600 -0.252 0.000 0.942 128 K CA -0.530 55.696 56.287 -0.102 0.000 0.814 128 K CB 2.397 34.937 32.500 0.066 0.000 1.122 128 K HN 0.498 nan 8.250 nan 0.000 0.425 129 L N 3.782 124.707 121.223 -0.497 0.000 2.317 129 L HA 0.502 4.842 4.340 0.000 0.000 0.281 129 L C -1.311 175.167 176.870 -0.654 0.000 1.024 129 L CA -0.878 53.718 54.840 -0.406 0.000 0.810 129 L CB 0.841 42.688 42.059 -0.353 0.000 1.240 129 L HN 0.555 nan 8.230 nan 0.000 0.427 130 Y N 1.991 122.247 120.300 -0.073 0.000 2.492 130 Y HA 0.392 4.942 4.550 0.000 0.000 0.346 130 Y C -0.373 175.505 175.900 -0.037 0.000 0.997 130 Y CA -0.740 57.316 58.100 -0.072 0.000 1.025 130 Y CB 1.971 40.414 38.460 -0.028 0.000 1.263 130 Y HN 0.422 nan 8.280 nan 0.000 0.454 131 Q N 1.974 121.796 119.800 0.036 0.000 2.309 131 Q HA 0.537 4.877 4.340 0.000 0.000 0.270 131 Q C 0.487 176.410 176.000 -0.128 0.000 1.023 131 Q CA 0.199 55.890 55.803 -0.186 0.000 0.758 131 Q CB 1.496 30.020 28.738 -0.358 0.000 1.247 131 Q HN 0.985 nan 8.270 nan 0.000 0.455 132 G N 4.043 112.759 108.800 -0.141 0.000 2.596 132 G HA2 -0.402 3.558 3.960 0.000 0.000 0.304 132 G HA3 -0.402 3.558 3.960 0.000 0.000 0.304 132 G C 0.320 175.198 174.900 -0.037 0.000 1.189 132 G CA 0.730 45.773 45.100 -0.094 0.000 0.986 132 G HN 0.610 nan 8.290 nan 0.000 0.548 133 K N 1.703 122.093 120.400 -0.016 0.000 2.374 133 K HA 0.370 4.690 4.320 0.000 0.000 0.202 133 K C 0.501 177.147 176.600 0.076 0.000 1.040 133 K CA 0.594 56.886 56.287 0.008 0.000 1.085 133 K CB 0.259 32.752 32.500 -0.011 0.000 0.873 133 K HN 0.555 nan 8.250 nan 0.000 0.539 134 E N 0.807 121.059 120.200 0.086 0.000 2.175 134 E HA 0.045 4.395 4.350 0.000 0.000 0.278 134 E C -1.034 175.664 176.600 0.163 0.000 0.969 134 E CA -0.698 55.769 56.400 0.112 0.000 0.796 134 E CB 0.749 30.478 29.700 0.049 0.000 1.104 134 E HN 0.248 nan 8.360 nan 0.000 0.395 135 H N 4.944 124.085 119.070 0.118 0.000 2.944 135 H HA 0.020 4.576 4.556 0.000 0.000 0.278 135 H C 0.129 175.357 175.328 -0.168 0.000 1.083 135 H CA -0.235 55.786 56.048 -0.044 0.000 1.479 135 H CB 0.653 30.415 29.762 0.001 0.000 1.486 135 H HN 0.431 nan 8.280 nan 0.000 0.493 136 L N 4.814 125.578 121.223 -0.765 0.000 2.062 136 L HA 0.197 4.537 4.340 0.000 0.000 0.202 136 L C 1.163 177.596 176.870 -0.727 0.000 1.079 136 L CA 1.314 55.751 54.840 -0.672 0.000 0.755 136 L CB -0.315 41.248 42.059 -0.827 0.000 0.913 136 L HN 0.632 nan 8.230 nan 0.000 0.445 137 R N -1.945 118.046 120.500 -0.849 0.000 2.680 137 R HA 0.525 4.865 4.340 0.000 0.000 0.269 137 R C -1.446 174.675 176.300 -0.298 0.000 1.026 137 R CA -0.362 55.482 56.100 -0.426 0.000 0.889 137 R CB 1.856 32.026 30.300 -0.217 0.000 1.241 137 R HN 0.000 nan 8.270 nan 0.000 0.463 138 S N 2.303 117.988 115.700 -0.026 0.000 2.536 138 S HA 0.652 5.122 4.470 0.000 0.000 0.287 138 S C -1.438 173.168 174.600 0.011 0.000 1.101 138 S CA -0.673 57.544 58.200 0.029 0.000 0.950 138 S CB 1.506 64.774 63.200 0.114 0.000 1.056 138 S HN 0.390 nan 8.310 nan 0.000 0.481 139 L N 2.164 123.388 121.223 0.001 0.000 2.482 139 L HA 0.487 4.827 4.340 0.000 0.000 0.263 139 L C -0.353 176.520 176.870 0.004 0.000 0.957 139 L CA -0.522 54.321 54.840 0.004 0.000 0.836 139 L CB 2.123 44.182 42.059 -0.000 0.000 1.324 139 L HN 0.567 nan 8.230 nan 0.000 0.406 140 R N 3.292 123.796 120.500 0.007 0.000 4.164 140 R HA 0.210 4.550 4.340 0.000 0.000 0.195 140 R C -0.814 175.492 176.300 0.009 0.000 1.712 140 R CA -0.134 55.970 56.100 0.006 0.000 1.457 140 R CB 0.105 30.410 30.300 0.008 0.000 1.387 140 R HN 0.449 nan 8.270 nan 0.000 0.785 141 Q N -0.088 119.717 119.800 0.008 0.000 2.456 141 Q HA 0.219 4.559 4.340 0.000 0.000 0.284 141 Q C -0.066 175.941 176.000 0.012 0.000 1.061 141 Q CA -0.719 55.091 55.803 0.011 0.000 0.799 141 Q CB 2.040 30.785 28.738 0.010 0.000 1.445 141 Q HN 0.116 nan 8.270 nan 0.000 0.411 142 K N 0.129 120.540 120.400 0.018 0.000 2.458 142 K HA 0.175 4.495 4.320 0.000 0.000 0.194 142 K C -0.331 176.284 176.600 0.027 0.000 1.024 142 K CA 0.514 56.814 56.287 0.022 0.000 1.108 142 K CB 0.548 33.064 32.500 0.026 0.000 0.846 142 K HN 0.354 nan 8.250 nan 0.000 0.518 143 T N 0.845 115.412 114.554 0.020 0.000 3.071 143 T HA 0.381 4.731 4.350 0.000 0.000 0.311 143 T C -1.314 173.386 174.700 0.000 0.000 1.042 143 T CA -0.637 61.475 62.100 0.019 0.000 1.028 143 T CB 1.774 70.661 68.868 0.032 0.000 1.068 143 T HN 0.033 nan 8.240 nan 0.000 0.451 144 M N 2.355 121.944 119.600 -0.019 0.000 2.433 144 M HA 0.681 5.161 4.480 0.000 0.000 0.290 144 M C -1.571 174.705 176.300 -0.041 0.000 1.173 144 M CA -0.356 54.930 55.300 -0.024 0.000 0.905 144 M CB 1.914 34.497 32.600 -0.028 0.000 1.692 144 M HN 0.581 nan 8.290 nan 0.000 0.462 145 S N 2.740 118.428 115.700 -0.021 0.000 2.536 145 S HA 0.686 5.156 4.470 0.000 0.000 0.287 145 S C -1.945 172.684 174.600 0.049 0.000 1.101 145 S CA -0.546 57.639 58.200 -0.025 0.000 0.950 145 S CB 1.760 64.932 63.200 -0.046 0.000 1.056 145 S HN 0.646 nan 8.310 nan 0.000 0.481 146 Y N 1.848 122.086 120.300 -0.104 0.000 2.433 146 Y HA 0.452 5.002 4.550 0.000 0.000 0.337 146 Y C -0.751 175.100 175.900 -0.080 0.000 1.026 146 Y CA -0.567 57.484 58.100 -0.081 0.000 1.037 146 Y CB 1.493 39.907 38.460 -0.077 0.000 1.245 146 Y HN 0.674 nan 8.280 nan 0.000 0.443 147 Q N 6.550 125.980 119.800 -0.616 0.000 2.331 147 Q HA 0.311 4.651 4.340 0.000 0.000 0.257 147 Q C -1.081 174.520 176.000 -0.665 0.000 0.957 147 Q CA -0.832 54.629 55.803 -0.570 0.000 0.923 147 Q CB 0.720 29.177 28.738 -0.469 0.000 1.212 147 Q HN 0.651 nan 8.270 nan 0.000 0.443 148 W N 3.394 124.544 121.300 -0.250 0.000 2.086 148 W HA 0.385 5.045 4.660 0.000 0.000 0.355 148 W C 0.393 176.901 176.519 -0.019 0.000 1.313 148 W CA 0.351 57.687 57.345 -0.014 0.000 1.358 148 W CB 0.105 29.712 29.460 0.245 0.000 1.166 148 W HN 0.613 nan 8.180 nan 0.000 0.630 149 T N -2.330 112.463 114.554 0.399 0.000 3.056 149 T HA 0.203 4.553 4.350 0.000 0.000 0.243 149 T C 0.066 174.941 174.700 0.291 0.000 0.995 149 T CA 0.482 62.727 62.100 0.242 0.000 1.091 149 T CB -0.483 68.483 68.868 0.163 0.000 0.990 149 T HN 0.667 nan 8.240 nan 0.000 0.464 150 N N -0.080 118.794 118.700 0.290 0.000 2.571 150 N HA 0.549 5.289 4.740 0.000 0.000 0.273 150 N C -0.854 174.668 175.510 0.020 0.000 1.340 150 N CA -1.175 51.959 53.050 0.141 0.000 0.789 150 N CB 1.254 39.776 38.487 0.059 0.000 1.514 150 N HN 0.043 nan 8.380 nan 0.000 0.499 151 L N 0.293 121.453 121.223 -0.104 0.000 3.347 151 L HA 0.377 4.717 4.340 0.000 0.000 0.306 151 L C 0.928 177.657 176.870 -0.235 0.000 1.301 151 L CA -0.270 54.412 54.840 -0.263 0.000 0.985 151 L CB 0.158 42.026 42.059 -0.319 0.000 1.400 151 L HN 0.580 nan 8.230 nan 0.000 0.601 152 R N 0.710 121.102 120.500 -0.180 0.000 2.280 152 R HA 0.216 4.556 4.340 0.000 0.000 0.207 152 R C 0.687 176.877 176.300 -0.184 0.000 1.043 152 R CA 0.539 56.550 56.100 -0.149 0.000 1.006 152 R CB 0.189 30.430 30.300 -0.099 0.000 0.885 152 R HN 0.298 nan 8.270 nan 0.000 0.467 153 A N 1.019 123.674 122.820 -0.276 0.000 2.556 153 A HA 0.593 4.913 4.320 0.000 0.000 0.294 153 A C -2.717 174.594 177.584 -0.456 0.000 1.091 153 A CA -1.894 49.965 52.037 -0.297 0.000 0.704 153 A CB 1.509 20.351 19.000 -0.262 0.000 1.300 153 A HN -0.168 nan 8.150 nan 0.000 0.406 154 P HA 0.483 nan 4.420 nan 0.000 0.274 154 P C -0.982 176.066 177.300 -0.419 0.000 1.237 154 P CA -0.013 62.894 63.100 -0.323 0.000 0.793 154 P CB 0.245 31.859 31.700 -0.143 0.000 0.977 155 F N 1.030 120.927 119.950 -0.089 0.000 2.379 155 F HA 0.453 4.980 4.527 0.000 0.000 0.332 155 F C 1.096 176.895 175.800 -0.000 0.000 1.096 155 F CA 0.058 58.030 58.000 -0.046 0.000 1.105 155 F CB 1.137 40.108 39.000 -0.049 0.000 1.189 155 F HN 0.035 nan 8.300 nan 0.000 0.515 156 K N 2.643 123.187 120.400 0.240 0.000 2.471 156 K HA 0.539 4.859 4.320 0.000 0.000 0.252 156 K C -1.871 174.863 176.600 0.224 0.000 0.938 156 K CA -0.486 55.913 56.287 0.186 0.000 0.796 156 K CB 1.806 34.387 32.500 0.135 0.000 1.161 156 K HN 0.812 nan 8.250 nan 0.000 0.425 157 c N 4.513 123.211 118.600 0.163 0.000 2.408 157 c HA 0.602 5.172 4.570 0.000 0.000 0.321 157 c C -1.007 173.161 174.090 0.128 0.000 1.245 157 c CA -0.599 55.804 56.329 0.122 0.000 1.523 157 c CB 0.520 43.073 42.510 0.072 0.000 2.178 157 c HN 0.990 nan 8.230 nan 0.000 0.488 158 K N 4.200 124.688 120.400 0.146 0.000 2.376 158 K HA 0.768 5.088 4.320 0.000 0.000 0.257 158 K C -0.745 175.906 176.600 0.084 0.000 0.939 158 K CA -0.161 56.205 56.287 0.132 0.000 0.809 158 K CB 1.531 34.163 32.500 0.222 0.000 1.121 158 K HN 0.863 nan 8.250 nan 0.000 0.425 159 A N 3.372 126.225 122.820 0.055 0.000 2.304 159 A HA 0.678 4.998 4.320 0.000 0.000 0.323 159 A C -1.336 176.260 177.584 0.020 0.000 1.195 159 A CA -0.681 51.376 52.037 0.032 0.000 0.826 159 A CB 1.435 20.451 19.000 0.026 0.000 1.184 159 A HN 0.552 nan 8.150 nan 0.000 0.496 160 V N 3.684 123.602 119.914 0.006 0.000 2.888 160 V HA 0.764 4.884 4.120 0.000 0.000 0.309 160 V C -1.704 174.363 176.094 -0.045 0.000 1.114 160 V CA -0.579 61.711 62.300 -0.016 0.000 0.940 160 V CB 2.275 34.096 31.823 -0.004 0.000 1.021 160 V HN 1.320 nan 8.190 nan 0.000 0.426 161 N N 4.657 123.311 118.700 -0.076 0.000 2.853 161 N HA 0.488 5.228 4.740 0.000 0.000 0.258 161 N C 0.362 175.756 175.510 -0.193 0.000 1.444 161 N CA -0.931 52.045 53.050 -0.123 0.000 0.837 161 N CB 0.919 39.353 38.487 -0.088 0.000 1.489 161 N HN 0.388 nan 8.380 nan 0.000 0.529 162 R N -0.569 119.726 120.500 -0.342 0.000 2.200 162 R HA -0.021 4.320 4.340 0.000 0.000 0.234 162 R C 0.841 176.992 176.300 -0.250 0.000 1.127 162 R CA 0.803 56.628 56.100 -0.457 0.000 0.989 162 R CB -0.719 28.976 30.300 -1.008 0.000 0.869 162 R HN 0.480 nan 8.270 nan 0.000 0.459 163 V N 0.102 119.927 119.914 -0.147 0.000 3.605 163 V HA 0.070 4.190 4.120 0.000 0.000 0.284 163 V C 0.004 176.050 176.094 -0.079 0.000 1.386 163 V CA 0.545 62.800 62.300 -0.075 0.000 1.053 163 V CB 0.432 32.244 31.823 -0.019 0.000 0.857 163 V HN 0.387 nan 8.190 nan 0.000 0.436 164 S N -0.547 115.106 115.700 -0.079 0.000 2.615 164 S HA 0.694 5.164 4.470 0.000 0.000 0.269 164 S C -1.044 173.527 174.600 -0.048 0.000 1.161 164 S CA -0.670 57.493 58.200 -0.062 0.000 0.817 164 S CB 2.481 65.646 63.200 -0.059 0.000 1.131 164 S HN 0.273 nan 8.310 nan 0.000 0.467 165 Q N -0.090 119.690 119.800 -0.033 0.000 2.353 165 Q HA 0.667 5.007 4.340 0.000 0.000 0.275 165 Q C -2.302 173.695 176.000 -0.006 0.000 1.029 165 Q CA -0.305 55.488 55.803 -0.017 0.000 0.848 165 Q CB 2.151 30.877 28.738 -0.019 0.000 1.390 165 Q HN 0.748 nan 8.270 nan 0.000 0.401 166 E N 0.781 120.985 120.200 0.008 0.000 2.321 166 E HA 0.504 4.854 4.350 0.000 0.000 0.281 166 E C -1.907 174.711 176.600 0.029 0.000 0.910 166 E CA -0.198 56.210 56.400 0.014 0.000 0.770 166 E CB 2.311 32.019 29.700 0.013 0.000 1.225 166 E HN 0.606 nan 8.360 nan 0.000 0.417 167 S N 2.269 117.987 115.700 0.030 0.000 2.638 167 S HA 0.849 5.319 4.470 0.000 0.000 0.302 167 S C -0.867 173.762 174.600 0.048 0.000 1.096 167 S CA -0.934 57.293 58.200 0.045 0.000 0.953 167 S CB 1.998 65.219 63.200 0.034 0.000 1.107 167 S HN 0.472 nan 8.310 nan 0.000 0.503 168 E N 0.120 120.359 120.200 0.064 0.000 2.413 168 E HA 0.642 4.992 4.350 0.000 0.000 0.277 168 E C -1.749 174.900 176.600 0.083 0.000 0.958 168 E CA -0.483 55.958 56.400 0.068 0.000 0.779 168 E CB 1.544 31.291 29.700 0.078 0.000 1.278 168 E HN 0.659 nan 8.360 nan 0.000 0.456 169 M N 1.830 121.478 119.600 0.079 0.000 2.457 169 M HA 0.541 5.021 4.480 0.000 0.000 0.300 169 M C -1.090 175.273 176.300 0.104 0.000 1.141 169 M CA -0.808 54.543 55.300 0.085 0.000 0.901 169 M CB 2.405 35.032 32.600 0.045 0.000 1.687 169 M HN 0.510 nan 8.290 nan 0.000 0.449 170 E N 1.005 121.283 120.200 0.131 0.000 2.390 170 E HA 0.595 4.945 4.350 0.000 0.000 0.277 170 E C -1.652 174.999 176.600 0.085 0.000 0.939 170 E CA -0.730 55.758 56.400 0.147 0.000 0.769 170 E CB 2.515 32.366 29.700 0.251 0.000 1.251 170 E HN 0.478 nan 8.360 nan 0.000 0.450 171 V N 1.036 120.956 119.914 0.009 0.000 2.370 171 V HA 0.591 4.711 4.120 0.000 0.000 0.283 171 V C -0.180 175.721 176.094 -0.323 0.000 1.023 171 V CA -0.952 61.269 62.300 -0.131 0.000 0.857 171 V CB 1.301 33.049 31.823 -0.126 0.000 0.985 171 V HN 0.466 nan 8.190 nan 0.000 0.443 172 V N 4.769 124.332 119.914 -0.586 0.000 2.521 172 V HA 0.176 4.296 4.120 0.000 0.000 0.286 172 V C 0.525 176.066 176.094 -0.922 0.000 1.034 172 V CA 0.417 61.915 62.300 -1.336 0.000 1.045 172 V CB 0.672 31.695 31.823 -1.332 0.000 0.974 172 V HN 1.076 nan 8.190 nan 0.000 0.480 173 N N 3.756 121.839 118.700 -1.030 0.000 2.804 173 N HA 0.340 5.080 4.740 0.000 0.000 0.251 173 N C -0.800 174.597 175.510 -0.189 0.000 1.250 173 N CA -0.396 52.431 53.050 -0.372 0.000 0.820 173 N CB 0.531 38.961 38.487 -0.096 0.000 1.156 173 N HN 0.652 nan 8.380 nan 0.000 0.512 174 c N 2.959 121.469 118.600 -0.150 0.000 2.463 174 c HA 0.506 5.076 4.570 0.000 0.000 0.380 174 c C -1.504 172.652 174.090 0.111 0.000 1.264 174 c CA -1.136 55.261 56.329 0.113 0.000 2.161 174 c CB 0.400 43.005 42.510 0.160 0.000 2.515 174 c HN 0.591 nan 8.230 nan 0.000 0.565 175 P HA 0.121 nan 4.420 nan 0.000 0.266 175 P C -0.359 176.994 177.300 0.087 0.000 1.195 175 P CA 0.534 63.696 63.100 0.103 0.000 0.768 175 P CB 0.836 32.600 31.700 0.107 0.000 0.838 176 E N 0.000 120.237 120.200 0.061 0.000 2.725 176 E HA 0.000 4.350 4.350 0.000 0.000 0.291 176 E CA 0.000 56.430 56.400 0.050 0.000 0.976 176 E CB 0.000 29.721 29.700 0.036 0.000 0.812 176 E HN 0.000 nan 8.360 nan 0.000 0.440