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 1t97_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSIN AAKSELDKAI DATA SEQUENCE NAAKSELDKA IGANTNGVIT KDEAEKLFNQ DVDAAVRGIL RNAKLKPVYD DATA SEQUENCE SLDAVRRAAL INMVFQMGET GVAGFTNSLR MLQQKRWDEA AVNLAKSRWY DATA SEQUENCE NQTPNRAKRV ITTFRTGTWD AYK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.675 176.300 -1.042 0.000 1.140 1 M CA 0.000 54.846 55.300 -0.756 0.000 0.988 1 M CB 0.000 32.017 32.600 -0.972 0.000 1.302 2 N N 3.678 121.916 118.700 -0.771 0.000 3.229 2 N HA 0.539 5.279 4.740 -0.000 0.000 0.315 2 N C 0.244 175.543 175.510 -0.351 0.000 1.520 2 N CA -0.974 51.782 53.050 -0.491 0.000 0.769 2 N CB 0.375 38.794 38.487 -0.114 0.000 1.766 2 N HN 0.430 nan 8.380 nan 0.000 0.618 3 I N -0.501 120.030 120.570 -0.065 0.000 2.264 3 I HA -0.123 4.047 4.170 -0.000 0.000 0.248 3 I C 1.052 177.076 176.117 -0.155 0.000 1.111 3 I CA 1.454 62.700 61.300 -0.091 0.000 1.382 3 I CB -0.738 37.145 38.000 -0.195 0.000 1.060 3 I HN 0.504 nan 8.210 nan 0.000 0.418 4 F N 1.372 121.324 119.950 0.004 0.000 2.113 4 F HA -0.160 4.367 4.527 -0.000 0.000 0.297 4 F C 2.576 178.449 175.800 0.122 0.000 1.103 4 F CA 1.443 59.556 58.000 0.189 0.000 1.248 4 F CB -0.591 38.521 39.000 0.187 0.000 0.999 4 F HN 0.142 nan 8.300 nan 0.000 0.475 5 E N -0.344 119.915 120.200 0.100 0.000 2.204 5 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 5 E C 2.183 178.685 176.600 -0.163 0.000 0.989 5 E CA 0.896 57.255 56.400 -0.069 0.000 0.824 5 E CB -0.240 29.360 29.700 -0.166 0.000 0.756 5 E HN 0.427 nan 8.360 nan 0.000 0.477 6 M N 0.542 119.996 119.600 -0.245 0.000 2.132 6 M HA -0.130 4.349 4.480 -0.000 0.000 0.263 6 M C 1.934 178.162 176.300 -0.119 0.000 1.065 6 M CA 1.413 56.493 55.300 -0.367 0.000 1.122 6 M CB 0.117 32.524 32.600 -0.321 0.000 1.365 6 M HN 0.141 nan 8.290 nan 0.000 0.411 7 L N -0.572 120.631 121.223 -0.033 0.000 2.313 7 L HA -0.106 4.234 4.340 -0.000 0.000 0.214 7 L C 2.681 179.486 176.870 -0.110 0.000 1.119 7 L CA 0.360 55.181 54.840 -0.032 0.000 0.809 7 L CB -0.544 41.494 42.059 -0.034 0.000 0.933 7 L HN 0.309 nan 8.230 nan 0.000 0.449 8 R N 0.516 120.912 120.500 -0.173 0.000 2.092 8 R HA -0.092 4.247 4.340 -0.000 0.000 0.231 8 R C 2.120 178.349 176.300 -0.118 0.000 1.119 8 R CA 1.371 57.300 56.100 -0.285 0.000 0.970 8 R CB -0.278 29.866 30.300 -0.259 0.000 0.864 8 R HN 0.343 nan 8.270 nan 0.000 0.440 9 I N 0.793 121.344 120.570 -0.031 0.000 2.163 9 I HA -0.270 3.900 4.170 -0.000 0.000 0.240 9 I C 1.689 177.854 176.117 0.081 0.000 1.081 9 I CA 1.402 62.736 61.300 0.057 0.000 1.353 9 I CB -0.231 37.884 38.000 0.193 0.000 1.054 9 I HN 0.047 nan 8.210 nan 0.000 0.407 10 D N 0.388 120.861 120.400 0.121 0.000 2.149 10 D HA -0.136 4.504 4.640 -0.000 0.000 0.201 10 D C 2.103 178.456 176.300 0.089 0.000 0.972 10 D CA 1.014 55.085 54.000 0.118 0.000 0.835 10 D CB -0.186 40.712 40.800 0.162 0.000 0.966 10 D HN 0.309 nan 8.370 nan 0.000 0.476 11 E N 0.310 120.546 120.200 0.060 0.000 2.230 11 E HA 0.164 4.514 4.350 -0.000 0.000 0.192 11 E C 1.405 178.051 176.600 0.076 0.000 0.987 11 E CA 0.630 57.089 56.400 0.098 0.000 0.841 11 E CB 0.223 29.984 29.700 0.101 0.000 0.783 11 E HN 0.238 nan 8.360 nan 0.000 0.481 12 G N 1.183 109.987 108.800 0.007 0.000 2.760 12 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.246 12 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.246 12 G C -1.139 173.737 174.900 -0.040 0.000 1.359 12 G CA -0.202 44.889 45.100 -0.016 0.000 0.861 12 G HN 0.187 nan 8.290 nan 0.000 0.541 13 L N 0.051 121.240 121.223 -0.058 0.000 2.441 13 L HA 0.902 5.242 4.340 -0.000 0.000 0.270 13 L C -0.568 176.258 176.870 -0.073 0.000 0.973 13 L CA -1.132 53.673 54.840 -0.058 0.000 0.842 13 L CB 1.694 43.706 42.059 -0.078 0.000 1.239 13 L HN 0.790 nan 8.230 nan 0.000 0.406 14 R N 5.205 125.678 120.500 -0.045 0.000 2.670 14 R HA 0.530 4.870 4.340 -0.000 0.000 0.289 14 R C 0.119 176.424 176.300 0.007 0.000 0.965 14 R CA -0.659 55.389 56.100 -0.087 0.000 0.899 14 R CB 1.764 31.913 30.300 -0.252 0.000 1.173 14 R HN 0.842 nan 8.270 nan 0.000 0.456 15 L N 0.810 122.030 121.223 -0.004 0.000 2.640 15 L HA 0.275 4.615 4.340 -0.000 0.000 0.230 15 L C 0.033 176.931 176.870 0.046 0.000 1.123 15 L CA 0.631 55.484 54.840 0.021 0.000 0.900 15 L CB 0.272 42.332 42.059 0.001 0.000 1.146 15 L HN 0.337 nan 8.230 nan 0.000 0.484 16 K N 0.070 120.512 120.400 0.069 0.000 2.477 16 K HA 0.416 4.736 4.320 -0.000 0.000 0.255 16 K C -0.537 176.196 176.600 0.221 0.000 0.952 16 K CA -1.057 55.294 56.287 0.106 0.000 0.826 16 K CB 2.823 35.367 32.500 0.074 0.000 1.331 16 K HN -0.251 nan 8.250 nan 0.000 0.437 17 I N 1.565 122.272 120.570 0.227 0.000 3.466 17 I HA -0.082 4.088 4.170 -0.000 0.000 0.272 17 I C 0.122 176.526 176.117 0.479 0.000 1.305 17 I CA 0.598 62.090 61.300 0.320 0.000 1.307 17 I CB -0.944 37.174 38.000 0.197 0.000 1.365 17 I HN 0.648 nan 8.210 nan 0.000 0.629 18 Y N -0.314 120.110 120.300 0.206 0.000 2.554 18 Y HA 0.401 4.951 4.550 -0.000 0.000 0.338 18 Y C -0.748 175.233 175.900 0.135 0.000 1.247 18 Y CA -1.672 56.524 58.100 0.161 0.000 1.255 18 Y CB 0.233 38.753 38.460 0.100 0.000 1.346 18 Y HN 0.366 nan 8.280 nan 0.000 0.481 19 K N 2.033 122.454 120.400 0.035 0.000 2.285 19 K HA 0.114 4.434 4.320 -0.000 0.000 0.255 19 K C -0.635 175.837 176.600 -0.214 0.000 1.000 19 K CA 0.114 56.273 56.287 -0.213 0.000 0.887 19 K CB 0.725 33.124 32.500 -0.167 0.000 0.997 19 K HN 0.981 nan 8.250 nan 0.000 0.510 20 D N -1.384 118.874 120.400 -0.238 0.000 2.442 20 D HA 0.179 4.819 4.640 -0.000 0.000 0.254 20 D C 0.548 176.780 176.300 -0.112 0.000 1.069 20 D CA -0.356 53.558 54.000 -0.144 0.000 1.017 20 D CB 1.130 41.882 40.800 -0.079 0.000 1.172 20 D HN 0.314 nan 8.370 nan 0.000 0.561 21 T N 0.173 114.702 114.554 -0.042 0.000 2.897 21 T HA -0.105 4.245 4.350 -0.000 0.000 0.271 21 T C 0.753 175.381 174.700 -0.121 0.000 1.084 21 T CA 1.286 63.359 62.100 -0.043 0.000 1.123 21 T CB -0.123 68.749 68.868 0.006 0.000 0.865 21 T HN 0.426 nan 8.240 nan 0.000 0.496 22 E N -0.370 119.698 120.200 -0.221 0.000 2.498 22 E HA 0.361 4.711 4.350 -0.000 0.000 0.203 22 E C 1.198 177.363 176.600 -0.725 0.000 1.013 22 E CA 0.018 56.161 56.400 -0.429 0.000 0.927 22 E CB 0.645 30.072 29.700 -0.456 0.000 1.012 22 E HN 0.371 nan 8.360 nan 0.000 0.482 23 G N 1.144 109.632 108.800 -0.522 0.000 2.149 23 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.235 23 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.235 23 G C -0.535 174.012 174.900 -0.587 0.000 1.018 23 G CA -0.213 44.590 45.100 -0.494 0.000 0.728 23 G HN 0.143 nan 8.290 nan 0.000 0.508 24 Y N -0.721 119.395 120.300 -0.305 0.000 2.387 24 Y HA 0.655 5.205 4.550 -0.000 0.000 0.330 24 Y C 0.611 176.246 175.900 -0.441 0.000 1.133 24 Y CA -2.063 55.832 58.100 -0.341 0.000 1.152 24 Y CB 0.705 39.062 38.460 -0.171 0.000 1.215 24 Y HN 0.171 nan 8.280 nan 0.000 0.466 25 Y N 1.034 121.378 120.300 0.074 0.000 2.402 25 Y HA 0.369 4.919 4.550 -0.000 0.000 0.333 25 Y C 0.512 176.349 175.900 -0.105 0.000 1.076 25 Y CA -0.150 57.926 58.100 -0.040 0.000 1.299 25 Y CB 0.451 38.919 38.460 0.014 0.000 1.197 25 Y HN 0.472 nan 8.280 nan 0.000 0.517 26 T N 4.454 118.893 114.554 -0.192 0.000 2.916 26 T HA 0.682 5.032 4.350 -0.000 0.000 0.292 26 T C -1.135 173.561 174.700 -0.006 0.000 1.055 26 T CA -0.699 61.263 62.100 -0.230 0.000 1.009 26 T CB 2.126 70.651 68.868 -0.571 0.000 1.118 26 T HN 0.364 nan 8.240 nan 0.000 0.497 27 I N -0.290 120.466 120.570 0.311 0.000 3.149 27 I HA 0.556 4.726 4.170 -0.000 0.000 0.310 27 I C 0.955 177.291 176.117 0.364 0.000 1.343 27 I CA 0.364 61.906 61.300 0.404 0.000 0.955 27 I CB 1.342 39.488 38.000 0.243 0.000 1.309 27 I HN 0.904 nan 8.210 nan 0.000 0.478 28 G N 4.530 113.476 108.800 0.244 0.000 2.634 28 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.309 28 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.309 28 G C 0.098 175.117 174.900 0.198 0.000 1.265 28 G CA 0.456 45.660 45.100 0.175 0.000 0.998 28 G HN 0.634 nan 8.290 nan 0.000 0.551 29 I N 2.535 123.232 120.570 0.212 0.000 2.282 29 I HA 0.440 4.610 4.170 -0.000 0.000 0.290 29 I C 1.486 177.859 176.117 0.426 0.000 1.090 29 I CA 0.616 62.012 61.300 0.160 0.000 1.231 29 I CB 0.318 38.189 38.000 -0.215 0.000 1.434 29 I HN 1.546 nan 8.210 nan 0.000 0.487 30 G N 4.139 113.183 108.800 0.406 0.000 2.321 30 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.287 30 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.287 30 G C 0.204 175.377 174.900 0.454 0.000 1.018 30 G CA 0.345 45.736 45.100 0.486 0.000 0.855 30 G HN 0.865 nan 8.290 nan 0.000 0.507 31 H N -0.566 118.685 119.070 0.302 0.000 2.911 31 H HA 0.495 5.051 4.556 -0.000 0.000 0.273 31 H C 0.525 175.900 175.328 0.079 0.000 1.157 31 H CA -1.044 55.107 56.048 0.171 0.000 1.402 31 H CB 0.423 30.296 29.762 0.186 0.000 1.463 31 H HN 0.260 nan 8.280 nan 0.000 0.475 32 L N 6.382 127.422 121.223 -0.305 0.000 2.456 32 L HA 0.084 4.424 4.340 -0.000 0.000 0.277 32 L C 0.054 176.741 176.870 -0.305 0.000 1.124 32 L CA 0.350 55.057 54.840 -0.221 0.000 0.880 32 L CB -0.042 41.888 42.059 -0.216 0.000 1.192 32 L HN 0.866 nan 8.230 nan 0.000 0.463 33 L N 3.288 124.510 121.223 -0.002 0.000 2.027 33 L HA 0.036 4.376 4.340 -0.000 0.000 0.206 33 L C 0.996 177.885 176.870 0.031 0.000 1.074 33 L CA 1.542 56.456 54.840 0.124 0.000 0.745 33 L CB -0.390 41.788 42.059 0.198 0.000 0.898 33 L HN 0.870 nan 8.230 nan 0.000 0.433 34 T N -2.531 112.032 114.554 0.015 0.000 2.983 34 T HA 0.098 4.448 4.350 -0.000 0.000 0.357 34 T C -0.604 174.073 174.700 -0.038 0.000 1.830 34 T CA -0.772 61.312 62.100 -0.025 0.000 1.080 34 T CB 0.859 69.745 68.868 0.029 0.000 1.675 34 T HN 0.029 nan 8.240 nan 0.000 0.497 35 K N 1.615 121.912 120.400 -0.170 0.000 2.522 35 K HA 0.164 4.484 4.320 -0.000 0.000 0.194 35 K C 0.796 177.433 176.600 0.063 0.000 1.026 35 K CA -0.096 56.029 56.287 -0.271 0.000 1.119 35 K CB 0.164 32.314 32.500 -0.584 0.000 0.856 35 K HN 0.472 nan 8.250 nan 0.000 0.513 36 S N 2.254 118.019 115.700 0.109 0.000 2.531 36 S HA 0.098 4.568 4.470 -0.000 0.000 0.279 36 S C -1.215 173.547 174.600 0.270 0.000 1.305 36 S CA -1.486 56.803 58.200 0.150 0.000 1.058 36 S CB 0.845 64.109 63.200 0.106 0.000 0.899 36 S HN 0.053 nan 8.310 nan 0.000 0.493 37 P HA -0.040 nan 4.420 nan 0.000 0.217 37 P C 0.638 178.135 177.300 0.329 0.000 1.151 37 P CA 0.400 63.654 63.100 0.257 0.000 0.828 37 P CB -0.267 31.517 31.700 0.140 0.000 0.788 38 S N -0.605 115.198 115.700 0.171 0.000 2.552 38 S HA 0.041 4.511 4.470 -0.000 0.000 0.289 38 S C 1.416 175.990 174.600 -0.043 0.000 1.304 38 S CA -0.378 57.865 58.200 0.072 0.000 1.063 38 S CB -0.377 62.842 63.200 0.032 0.000 0.848 38 S HN -0.086 nan 8.310 nan 0.000 0.499 39 I N 4.414 124.882 120.570 -0.168 0.000 2.500 39 I HA -0.062 4.108 4.170 -0.000 0.000 0.252 39 I C 2.069 178.029 176.117 -0.261 0.000 1.142 39 I CA 0.424 61.453 61.300 -0.450 0.000 1.451 39 I CB -0.352 37.454 38.000 -0.323 0.000 1.093 39 I HN 0.542 nan 8.210 nan 0.000 0.430 40 N N 1.448 120.070 118.700 -0.129 0.000 2.084 40 N HA -0.150 4.590 4.740 -0.000 0.000 0.190 40 N C 1.970 177.441 175.510 -0.065 0.000 1.030 40 N CA 1.717 54.720 53.050 -0.079 0.000 0.849 40 N CB -0.463 37.998 38.487 -0.042 0.000 1.012 40 N HN 0.358 nan 8.380 nan 0.000 0.423 41 A N 0.863 123.654 122.820 -0.049 0.000 1.883 41 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 41 A C 2.353 179.919 177.584 -0.030 0.000 1.186 41 A CA 2.216 54.240 52.037 -0.021 0.000 0.624 41 A CB -1.114 17.889 19.000 0.006 0.000 0.822 41 A HN 0.330 nan 8.150 nan 0.000 0.444 42 A N -0.271 122.505 122.820 -0.073 0.000 1.865 42 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 42 A C 2.121 179.670 177.584 -0.059 0.000 1.191 42 A CA 1.916 53.910 52.037 -0.072 0.000 0.623 42 A CB -0.547 18.296 19.000 -0.260 0.000 0.826 42 A HN 0.505 nan 8.150 nan 0.000 0.444 43 K N -0.295 120.046 120.400 -0.099 0.000 2.211 43 K HA -0.128 4.192 4.320 -0.000 0.000 0.204 43 K C 2.408 178.992 176.600 -0.027 0.000 1.047 43 K CA 1.253 57.505 56.287 -0.057 0.000 0.935 43 K CB -0.212 32.249 32.500 -0.065 0.000 0.728 43 K HN 0.510 nan 8.250 nan 0.000 0.452 44 S N 1.171 116.856 115.700 -0.025 0.000 2.348 44 S HA -0.148 4.322 4.470 -0.000 0.000 0.221 44 S C 1.774 176.376 174.600 0.004 0.000 1.033 44 S CA 1.167 59.361 58.200 -0.010 0.000 1.010 44 S CB -0.008 63.186 63.200 -0.009 0.000 0.891 44 S HN 0.202 nan 8.310 nan 0.000 0.442 45 E N 0.996 121.205 120.200 0.016 0.000 2.085 45 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 45 E C 2.099 178.728 176.600 0.047 0.000 0.994 45 E CA 0.986 57.411 56.400 0.042 0.000 0.801 45 E CB -0.751 28.989 29.700 0.067 0.000 0.743 45 E HN 0.502 nan 8.360 nan 0.000 0.453 46 L N 1.806 123.050 121.223 0.035 0.000 1.976 46 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 46 L C 1.943 178.811 176.870 -0.004 0.000 1.071 46 L CA 2.243 57.090 54.840 0.011 0.000 0.746 46 L CB -0.868 41.197 42.059 0.010 0.000 0.890 46 L HN -0.041 nan 8.230 nan 0.000 0.432 47 D N -0.613 119.786 120.400 -0.002 0.000 2.106 47 D HA -0.237 4.403 4.640 -0.000 0.000 0.191 47 D C 2.140 178.440 176.300 -0.001 0.000 0.997 47 D CA 1.715 55.713 54.000 -0.004 0.000 0.834 47 D CB 0.011 40.808 40.800 -0.004 0.000 0.956 47 D HN 0.343 nan 8.370 nan 0.000 0.448 48 K N -0.317 120.085 120.400 0.005 0.000 2.097 48 K HA -0.033 4.287 4.320 -0.000 0.000 0.205 48 K C 2.109 178.714 176.600 0.009 0.000 1.050 48 K CA 1.027 57.319 56.287 0.008 0.000 0.938 48 K CB -0.128 32.380 32.500 0.012 0.000 0.718 48 K HN 0.135 nan 8.250 nan 0.000 0.442 49 A N 1.163 123.990 122.820 0.012 0.000 2.067 49 A HA -0.079 4.241 4.320 -0.000 0.000 0.219 49 A C 1.841 179.417 177.584 -0.014 0.000 1.158 49 A CA 0.999 53.040 52.037 0.007 0.000 0.661 49 A CB -0.191 18.813 19.000 0.006 0.000 0.801 49 A HN 0.111 nan 8.150 nan 0.000 0.452 50 I N -0.456 120.103 120.570 -0.018 0.000 3.645 50 I HA -0.003 4.167 4.170 -0.000 0.000 0.300 50 I C 1.839 177.952 176.117 -0.006 0.000 1.260 50 I CA 0.900 62.189 61.300 -0.017 0.000 1.365 50 I CB -1.417 36.571 38.000 -0.020 0.000 1.077 50 I HN 0.347 nan 8.210 nan 0.000 0.439 51 N N 2.214 120.912 118.700 -0.003 0.000 2.171 51 N HA -0.051 4.689 4.740 -0.000 0.000 0.184 51 N C 1.690 177.201 175.510 0.002 0.000 1.021 51 N CA 1.524 54.573 53.050 -0.000 0.000 0.854 51 N CB 0.098 38.585 38.487 0.000 0.000 0.994 51 N HN 0.240 nan 8.380 nan 0.000 0.426 52 A N -0.682 122.140 122.820 0.004 0.000 2.251 52 A HA 0.492 4.812 4.320 -0.000 0.000 0.209 52 A C 1.826 179.414 177.584 0.008 0.000 1.187 52 A CA 0.737 52.778 52.037 0.006 0.000 0.823 52 A CB -0.540 18.465 19.000 0.009 0.000 0.846 52 A HN 0.415 nan 8.150 nan 0.000 0.486 53 A N -0.038 122.786 122.820 0.006 0.000 1.861 53 A HA 0.154 4.474 4.320 -0.000 0.000 0.214 53 A C 1.229 178.816 177.584 0.006 0.000 1.322 53 A CA 1.000 53.041 52.037 0.007 0.000 0.601 53 A CB -0.144 18.858 19.000 0.003 0.000 0.966 53 A HN 0.186 nan 8.150 nan 0.000 0.471 54 K N 0.157 120.559 120.400 0.003 0.000 2.394 54 K HA 0.460 4.780 4.320 -0.000 0.000 0.260 54 K C 0.258 176.858 176.600 0.001 0.000 0.967 54 K CA 0.244 56.532 56.287 0.001 0.000 0.855 54 K CB 1.536 34.035 32.500 -0.000 0.000 1.101 54 K HN 0.315 nan 8.250 nan 0.000 0.433 55 S N 3.200 118.901 115.700 0.001 0.000 2.460 55 S HA 0.106 4.576 4.470 -0.000 0.000 0.226 55 S C 0.456 175.056 174.600 -0.000 0.000 1.057 55 S CA 0.622 58.822 58.200 0.001 0.000 0.948 55 S CB 0.192 63.393 63.200 0.001 0.000 0.822 55 S HN 0.706 nan 8.310 nan 0.000 0.512 56 E N -0.098 120.102 120.200 -0.000 0.000 2.558 56 E HA 0.343 4.693 4.350 -0.000 0.000 0.205 56 E C 0.389 176.988 176.600 -0.001 0.000 1.006 56 E CA -0.051 56.349 56.400 -0.001 0.000 0.961 56 E CB 0.708 30.407 29.700 -0.000 0.000 1.044 56 E HN 0.366 nan 8.360 nan 0.000 0.465 57 L N -1.054 120.168 121.223 -0.002 0.000 2.678 57 L HA 0.117 4.457 4.340 -0.000 0.000 0.211 57 L C 1.746 178.615 176.870 -0.002 0.000 1.043 57 L CA 0.383 55.222 54.840 -0.002 0.000 0.881 57 L CB 0.295 42.353 42.059 -0.002 0.000 1.361 57 L HN -0.010 nan 8.230 nan 0.000 0.484 58 D N 0.513 120.912 120.400 -0.002 0.000 2.170 58 D HA -0.214 4.426 4.640 -0.000 0.000 0.193 58 D C 0.281 176.580 176.300 -0.002 0.000 1.004 58 D CA 1.559 55.558 54.000 -0.002 0.000 0.860 58 D CB 0.368 41.167 40.800 -0.002 0.000 0.931 58 D HN -0.060 nan 8.370 nan 0.000 0.448 59 K N -4.110 116.289 120.400 -0.002 0.000 3.189 59 K HA 0.328 4.648 4.320 -0.000 0.000 0.368 59 K C -0.478 176.122 176.600 -0.001 0.000 1.185 59 K CA 0.351 56.638 56.287 -0.002 0.000 0.941 59 K CB -0.162 32.337 32.500 -0.002 0.000 1.325 59 K HN -0.144 nan 8.250 nan 0.000 0.411 60 A N 1.391 124.210 122.820 -0.001 0.000 2.167 60 A HA 0.230 4.550 4.320 -0.000 0.000 0.214 60 A C 1.223 178.807 177.584 -0.001 0.000 1.151 60 A CA 2.082 54.119 52.037 -0.001 0.000 0.735 60 A CB -0.426 18.573 19.000 -0.001 0.000 0.802 60 A HN 0.794 nan 8.150 nan 0.000 0.467 61 I N -5.431 115.138 120.570 -0.001 0.000 3.606 61 I HA 0.148 4.318 4.170 -0.000 0.000 0.251 61 I C 0.826 176.942 176.117 -0.002 0.000 1.040 61 I CA 1.352 62.651 61.300 -0.002 0.000 1.439 61 I CB -0.748 37.251 38.000 -0.002 0.000 2.216 61 I HN 0.739 nan 8.210 nan 0.000 0.399 62 G N 3.077 111.876 108.800 -0.002 0.000 2.357 62 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.282 62 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.282 62 G C 0.807 175.706 174.900 -0.002 0.000 0.910 62 G CA 0.872 45.971 45.100 -0.002 0.000 1.267 62 G HN 1.603 nan 8.290 nan 0.000 0.476 63 A N 0.576 123.394 122.820 -0.003 0.000 1.941 63 A HA 0.012 4.332 4.320 -0.000 0.000 0.207 63 A C 1.880 179.462 177.584 -0.003 0.000 1.467 63 A CA 0.905 52.940 52.037 -0.003 0.000 1.520 63 A CB -0.306 18.691 19.000 -0.004 0.000 0.718 63 A HN 0.659 nan 8.150 nan 0.000 0.608 64 N N 0.049 118.747 118.700 -0.002 0.000 2.635 64 N HA -0.074 4.666 4.740 -0.000 0.000 0.191 64 N C 0.123 175.633 175.510 -0.001 0.000 1.155 64 N CA 0.724 53.773 53.050 -0.002 0.000 0.927 64 N CB -0.122 38.364 38.487 -0.001 0.000 0.976 64 N HN 0.408 nan 8.380 nan 0.000 0.448 65 T N 2.929 117.482 114.554 -0.002 0.000 4.282 65 T HA 0.010 4.360 4.350 -0.000 0.000 0.231 65 T C 0.503 175.202 174.700 -0.003 0.000 1.004 65 T CA -0.272 61.827 62.100 -0.002 0.000 1.146 65 T CB -0.854 68.011 68.868 -0.005 0.000 1.285 65 T HN 0.368 nan 8.240 nan 0.000 0.971 66 N N 0.732 119.432 118.700 -0.000 0.000 2.290 66 N HA 0.250 4.990 4.740 -0.000 0.000 0.269 66 N C 1.555 177.067 175.510 0.003 0.000 1.295 66 N CA -0.419 52.631 53.050 -0.000 0.000 0.932 66 N CB -0.066 38.423 38.487 0.003 0.000 1.128 66 N HN 0.209 nan 8.380 nan 0.000 0.532 67 G N -1.631 107.171 108.800 0.003 0.000 3.079 67 G HA2 0.153 4.112 3.960 -0.000 0.000 0.205 67 G HA3 0.153 4.112 3.960 -0.000 0.000 0.205 67 G C -0.436 174.486 174.900 0.037 0.000 1.203 67 G CA 0.060 45.168 45.100 0.013 0.000 0.929 67 G HN 0.278 nan 8.290 nan 0.000 0.498 68 V N -0.129 119.801 119.914 0.027 0.000 2.815 68 V HA 0.686 4.806 4.120 -0.000 0.000 0.314 68 V C -0.519 175.589 176.094 0.023 0.000 1.064 68 V CA -0.943 61.375 62.300 0.031 0.000 0.952 68 V CB 1.982 33.818 31.823 0.022 0.000 1.020 68 V HN 0.106 nan 8.190 nan 0.000 0.439 69 I N 1.379 121.964 120.570 0.025 0.000 3.074 69 I HA 0.639 4.809 4.170 -0.000 0.000 0.310 69 I C 0.124 176.248 176.117 0.011 0.000 1.153 69 I CA 0.190 61.499 61.300 0.015 0.000 0.993 69 I CB 2.740 40.750 38.000 0.017 0.000 1.237 69 I HN 0.691 nan 8.210 nan 0.000 0.443 70 T N 4.059 118.616 114.554 0.005 0.000 2.918 70 T HA 0.249 4.599 4.350 -0.000 0.000 0.283 70 T C 0.992 175.693 174.700 0.002 0.000 1.001 70 T CA -0.475 61.626 62.100 0.002 0.000 1.041 70 T CB 1.414 70.281 68.868 -0.001 0.000 1.028 70 T HN 0.641 nan 8.240 nan 0.000 0.511 71 K N 1.022 121.420 120.400 -0.004 0.000 2.009 71 K HA -0.190 4.130 4.320 -0.000 0.000 0.210 71 K C 1.676 178.273 176.600 -0.004 0.000 1.049 71 K CA 1.975 58.258 56.287 -0.008 0.000 0.929 71 K CB -0.172 32.317 32.500 -0.018 0.000 0.714 71 K HN 0.576 nan 8.250 nan 0.000 0.440 72 D N 0.369 120.765 120.400 -0.006 0.000 2.264 72 D HA -0.147 4.493 4.640 -0.000 0.000 0.208 72 D C 1.569 177.872 176.300 0.006 0.000 0.966 72 D CA 0.977 54.975 54.000 -0.004 0.000 0.864 72 D CB 0.147 40.941 40.800 -0.010 0.000 0.933 72 D HN 0.386 nan 8.370 nan 0.000 0.499 73 E N -1.288 118.915 120.200 0.006 0.000 2.435 73 E HA 0.078 4.428 4.350 -0.000 0.000 0.195 73 E C 1.519 178.129 176.600 0.016 0.000 1.029 73 E CA 0.496 56.900 56.400 0.007 0.000 0.865 73 E CB 0.139 29.840 29.700 0.001 0.000 0.833 73 E HN 0.329 nan 8.360 nan 0.000 0.510 74 A N 0.437 123.273 122.820 0.027 0.000 2.014 74 A HA 0.022 4.342 4.320 -0.000 0.000 0.210 74 A C 1.773 179.422 177.584 0.109 0.000 1.188 74 A CA 0.094 52.162 52.037 0.052 0.000 0.731 74 A CB 0.094 19.119 19.000 0.041 0.000 0.858 74 A HN 0.070 nan 8.150 nan 0.000 0.464 75 E N 0.571 120.820 120.200 0.082 0.000 2.150 75 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 75 E C 1.808 178.506 176.600 0.163 0.000 0.985 75 E CA 1.389 57.866 56.400 0.128 0.000 0.814 75 E CB -0.162 29.564 29.700 0.042 0.000 0.752 75 E HN 0.556 nan 8.360 nan 0.000 0.466 76 K N 1.370 121.825 120.400 0.092 0.000 2.032 76 K HA -0.105 4.215 4.320 -0.000 0.000 0.209 76 K C 2.193 178.859 176.600 0.111 0.000 1.048 76 K CA 1.030 57.359 56.287 0.070 0.000 0.927 76 K CB -0.398 32.124 32.500 0.035 0.000 0.712 76 K HN 0.057 nan 8.250 nan 0.000 0.441 77 L N -0.444 120.853 121.223 0.122 0.000 2.027 77 L HA -0.106 4.234 4.340 -0.000 0.000 0.206 77 L C 2.331 179.379 176.870 0.296 0.000 1.074 77 L CA 1.218 56.144 54.840 0.144 0.000 0.745 77 L CB -0.636 41.442 42.059 0.033 0.000 0.898 77 L HN 0.160 nan 8.230 nan 0.000 0.433 78 F N 1.595 121.671 119.950 0.209 0.000 2.147 78 F HA -0.308 4.219 4.527 -0.000 0.000 0.301 78 F C 2.471 178.506 175.800 0.392 0.000 1.084 78 F CA 1.929 60.126 58.000 0.328 0.000 1.268 78 F CB -0.543 38.611 39.000 0.257 0.000 1.009 78 F HN 0.197 nan 8.300 nan 0.000 0.486 79 N N 0.625 119.477 118.700 0.253 0.000 2.106 79 N HA -0.226 4.514 4.740 -0.000 0.000 0.188 79 N C 1.812 177.414 175.510 0.154 0.000 1.029 79 N CA 1.747 54.917 53.050 0.201 0.000 0.848 79 N CB -0.345 38.181 38.487 0.066 0.000 1.007 79 N HN 0.644 nan 8.380 nan 0.000 0.423 80 Q N -0.680 119.195 119.800 0.125 0.000 2.297 80 Q HA -0.061 4.279 4.340 -0.000 0.000 0.204 80 Q C 0.629 176.677 176.000 0.080 0.000 0.962 80 Q CA 0.957 56.815 55.803 0.091 0.000 0.879 80 Q CB -0.007 28.777 28.738 0.077 0.000 0.947 80 Q HN 0.253 nan 8.270 nan 0.000 0.462 81 D N 1.059 121.530 120.400 0.118 0.000 2.137 81 D HA -0.044 4.596 4.640 -0.000 0.000 0.202 81 D C 2.074 178.411 176.300 0.062 0.000 0.970 81 D CA 0.699 54.742 54.000 0.071 0.000 0.837 81 D CB 0.101 40.990 40.800 0.148 0.000 0.981 81 D HN 0.072 nan 8.370 nan 0.000 0.475 82 V N 1.047 121.003 119.914 0.071 0.000 2.490 82 V HA -0.223 3.897 4.120 -0.000 0.000 0.250 82 V C 1.963 178.028 176.094 -0.047 0.000 1.061 82 V CA 1.780 64.048 62.300 -0.054 0.000 1.064 82 V CB -0.305 31.220 31.823 -0.497 0.000 0.670 82 V HN 0.106 nan 8.190 nan 0.000 0.461 83 D N -0.190 120.213 120.400 0.005 0.000 2.183 83 D HA -0.061 4.579 4.640 -0.000 0.000 0.203 83 D C 2.132 178.421 176.300 -0.019 0.000 0.969 83 D CA 1.149 55.153 54.000 0.007 0.000 0.842 83 D CB -0.065 40.760 40.800 0.042 0.000 0.957 83 D HN 0.364 nan 8.370 nan 0.000 0.484 84 A N 0.611 123.419 122.820 -0.020 0.000 1.902 84 A HA 0.004 4.324 4.320 -0.000 0.000 0.217 84 A C 2.372 179.917 177.584 -0.066 0.000 1.181 84 A CA 2.045 54.054 52.037 -0.046 0.000 0.623 84 A CB -1.121 17.843 19.000 -0.060 0.000 0.818 84 A HN 0.315 nan 8.150 nan 0.000 0.443 85 A N -0.425 122.360 122.820 -0.058 0.000 1.883 85 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 85 A C 2.249 179.777 177.584 -0.094 0.000 1.186 85 A CA 2.027 54.032 52.037 -0.054 0.000 0.624 85 A CB -1.090 17.929 19.000 0.032 0.000 0.822 85 A HN 0.460 nan 8.150 nan 0.000 0.444 86 V N -0.125 119.727 119.914 -0.103 0.000 2.295 86 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 86 V C 2.604 178.584 176.094 -0.191 0.000 1.049 86 V CA 2.314 64.505 62.300 -0.181 0.000 1.024 86 V CB -0.909 30.848 31.823 -0.109 0.000 0.648 86 V HN 0.519 nan 8.190 nan 0.000 0.447 87 R N 0.216 120.649 120.500 -0.113 0.000 2.105 87 R HA -0.118 4.222 4.340 -0.000 0.000 0.239 87 R C 2.476 178.715 176.300 -0.102 0.000 1.135 87 R CA 1.495 57.539 56.100 -0.093 0.000 0.967 87 R CB -0.814 29.452 30.300 -0.056 0.000 0.861 87 R HN 0.616 nan 8.270 nan 0.000 0.442 88 G N 1.053 109.792 108.800 -0.101 0.000 2.404 88 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.215 88 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.215 88 G C 1.437 176.271 174.900 -0.110 0.000 1.174 88 G CA 0.565 45.611 45.100 -0.091 0.000 0.780 88 G HN 0.158 nan 8.290 nan 0.000 0.537 89 I N 0.479 120.952 120.570 -0.163 0.000 2.151 89 I HA -0.188 3.982 4.170 -0.000 0.000 0.243 89 I C 2.605 178.602 176.117 -0.201 0.000 1.080 89 I CA 0.959 62.134 61.300 -0.209 0.000 1.339 89 I CB -0.214 37.544 38.000 -0.403 0.000 1.039 89 I HN 0.118 nan 8.210 nan 0.000 0.409 90 L N 0.215 121.301 121.223 -0.228 0.000 2.376 90 L HA -0.123 4.217 4.340 -0.000 0.000 0.219 90 L C 2.581 179.405 176.870 -0.077 0.000 1.133 90 L CA 0.747 55.499 54.840 -0.146 0.000 0.816 90 L CB -0.451 41.526 42.059 -0.137 0.000 0.933 90 L HN 0.279 nan 8.230 nan 0.000 0.449 91 R N 0.034 120.489 120.500 -0.075 0.000 2.223 91 R HA 0.004 4.344 4.340 -0.000 0.000 0.198 91 R C 0.980 177.258 176.300 -0.038 0.000 0.984 91 R CA 0.071 56.142 56.100 -0.048 0.000 1.018 91 R CB 0.178 30.449 30.300 -0.048 0.000 0.945 91 R HN 0.194 nan 8.270 nan 0.000 0.479 92 N N 0.495 119.169 118.700 -0.044 0.000 2.488 92 N HA 0.043 4.783 4.740 -0.000 0.000 0.274 92 N C 0.317 175.818 175.510 -0.015 0.000 1.111 92 N CA 0.487 53.521 53.050 -0.027 0.000 0.974 92 N CB 1.821 40.292 38.487 -0.027 0.000 1.089 92 N HN 0.287 nan 8.380 nan 0.000 0.465 93 A N 4.741 127.556 122.820 -0.007 0.000 1.969 93 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 93 A C 1.768 179.357 177.584 0.007 0.000 1.169 93 A CA 1.244 53.281 52.037 -0.000 0.000 0.635 93 A CB -0.065 18.935 19.000 -0.001 0.000 0.810 93 A HN 0.790 nan 8.150 nan 0.000 0.445 94 K N -0.709 119.697 120.400 0.009 0.000 2.400 94 K HA 0.241 4.561 4.320 -0.000 0.000 0.194 94 K C 1.268 177.884 176.600 0.026 0.000 1.033 94 K CA 0.431 56.729 56.287 0.017 0.000 1.021 94 K CB 0.011 32.523 32.500 0.021 0.000 0.808 94 K HN 0.459 nan 8.250 nan 0.000 0.505 95 L N 0.135 121.372 121.223 0.023 0.000 2.362 95 L HA 0.070 4.410 4.340 -0.000 0.000 0.204 95 L C 2.381 179.292 176.870 0.068 0.000 1.060 95 L CA 0.215 55.078 54.840 0.038 0.000 0.827 95 L CB -0.271 41.791 42.059 0.005 0.000 1.027 95 L HN -0.008 nan 8.230 nan 0.000 0.474 96 K N 1.045 121.464 120.400 0.032 0.000 2.015 96 K HA -0.214 4.106 4.320 -0.000 0.000 0.216 96 K C -0.475 176.194 176.600 0.116 0.000 1.052 96 K CA 2.121 58.444 56.287 0.059 0.000 0.937 96 K CB -0.924 31.589 32.500 0.021 0.000 0.719 96 K HN 0.094 nan 8.250 nan 0.000 0.446 97 P HA -0.195 nan 4.420 nan 0.000 0.214 97 P C 1.527 178.875 177.300 0.079 0.000 1.169 97 P CA 1.566 64.703 63.100 0.062 0.000 0.908 97 P CB -0.047 31.675 31.700 0.036 0.000 0.791 98 V N -1.520 118.443 119.914 0.081 0.000 2.282 98 V HA -0.298 3.822 4.120 -0.000 0.000 0.249 98 V C 2.351 178.523 176.094 0.131 0.000 1.057 98 V CA 2.037 64.387 62.300 0.084 0.000 1.032 98 V CB -1.673 30.191 31.823 0.070 0.000 0.645 98 V HN 0.055 nan 8.190 nan 0.000 0.447 99 Y N 1.308 121.629 120.300 0.035 0.000 2.207 99 Y HA -0.251 4.299 4.550 -0.000 0.000 0.287 99 Y C 2.428 178.355 175.900 0.044 0.000 1.156 99 Y CA 2.013 60.139 58.100 0.044 0.000 1.182 99 Y CB -0.220 38.258 38.460 0.030 0.000 0.979 99 Y HN 0.322 nan 8.280 nan 0.000 0.521 100 D N -0.941 119.554 120.400 0.159 0.000 2.178 100 D HA -0.151 4.489 4.640 -0.000 0.000 0.202 100 D C 2.319 178.625 176.300 0.010 0.000 0.974 100 D CA 1.603 55.648 54.000 0.075 0.000 0.841 100 D CB -0.323 40.534 40.800 0.094 0.000 0.953 100 D HN 0.498 nan 8.370 nan 0.000 0.478 101 S N -0.235 115.479 115.700 0.024 0.000 2.470 101 S HA 0.032 4.502 4.470 -0.000 0.000 0.225 101 S C 1.172 175.799 174.600 0.045 0.000 1.006 101 S CA -0.187 58.030 58.200 0.029 0.000 0.934 101 S CB -0.169 63.050 63.200 0.032 0.000 0.778 101 S HN 0.089 nan 8.310 nan 0.000 0.517 102 L N 3.609 124.842 121.223 0.017 0.000 2.439 102 L HA 0.230 4.570 4.340 -0.000 0.000 0.269 102 L C 0.446 177.276 176.870 -0.065 0.000 1.179 102 L CA -0.524 54.330 54.840 0.023 0.000 0.828 102 L CB 0.260 42.308 42.059 -0.018 0.000 1.106 102 L HN 0.447 nan 8.230 nan 0.000 0.467 103 D N 1.975 122.350 120.400 -0.042 0.000 2.377 103 D HA 0.106 4.746 4.640 -0.000 0.000 0.245 103 D C 0.884 177.113 176.300 -0.119 0.000 1.196 103 D CA -0.096 53.862 54.000 -0.070 0.000 0.962 103 D CB 1.096 41.860 40.800 -0.059 0.000 1.127 103 D HN 0.549 nan 8.370 nan 0.000 0.471 104 A N 0.872 123.644 122.820 -0.081 0.000 1.896 104 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 104 A C 2.337 179.882 177.584 -0.065 0.000 1.206 104 A CA 2.651 54.656 52.037 -0.054 0.000 0.647 104 A CB -1.111 17.895 19.000 0.010 0.000 0.828 104 A HN 0.462 nan 8.150 nan 0.000 0.455 105 V N -0.365 119.474 119.914 -0.124 0.000 2.270 105 V HA -0.247 3.873 4.120 -0.000 0.000 0.245 105 V C 2.553 178.398 176.094 -0.415 0.000 1.043 105 V CA 2.192 64.301 62.300 -0.318 0.000 1.014 105 V CB -0.892 30.613 31.823 -0.530 0.000 0.645 105 V HN 0.526 nan 8.190 nan 0.000 0.447 106 R N -0.435 119.861 120.500 -0.341 0.000 2.152 106 R HA -0.111 4.229 4.340 -0.000 0.000 0.232 106 R C 2.517 178.738 176.300 -0.132 0.000 1.117 106 R CA 1.099 57.039 56.100 -0.266 0.000 0.981 106 R CB -0.319 29.856 30.300 -0.208 0.000 0.870 106 R HN 0.444 nan 8.270 nan 0.000 0.451 107 R N 0.348 120.756 120.500 -0.153 0.000 2.075 107 R HA -0.080 4.260 4.340 -0.000 0.000 0.232 107 R C 2.281 178.566 176.300 -0.025 0.000 1.126 107 R CA 1.352 57.363 56.100 -0.149 0.000 0.963 107 R CB -0.241 29.842 30.300 -0.362 0.000 0.858 107 R HN 0.198 nan 8.270 nan 0.000 0.435 108 A N 0.827 123.608 122.820 -0.065 0.000 1.948 108 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 108 A C 2.293 179.821 177.584 -0.093 0.000 1.177 108 A CA 1.867 53.892 52.037 -0.020 0.000 0.636 108 A CB -0.671 18.400 19.000 0.119 0.000 0.815 108 A HN 0.472 nan 8.150 nan 0.000 0.449 109 A N -0.877 121.785 122.820 -0.264 0.000 1.933 109 A HA -0.004 4.316 4.320 -0.000 0.000 0.218 109 A C 2.127 179.534 177.584 -0.296 0.000 1.175 109 A CA 1.719 53.455 52.037 -0.502 0.000 0.628 109 A CB -0.490 17.772 19.000 -1.231 0.000 0.814 109 A HN 0.605 nan 8.150 nan 0.000 0.444 110 L N -0.135 121.090 121.223 0.004 0.000 2.023 110 L HA -0.065 4.275 4.340 -0.000 0.000 0.205 110 L C 2.169 179.109 176.870 0.116 0.000 1.073 110 L CA 1.412 56.380 54.840 0.214 0.000 0.745 110 L CB -0.399 41.863 42.059 0.338 0.000 0.900 110 L HN 0.313 nan 8.230 nan 0.000 0.435 111 I N 0.189 120.833 120.570 0.123 0.000 2.113 111 I HA -0.406 3.764 4.170 -0.000 0.000 0.242 111 I C 2.373 178.531 176.117 0.068 0.000 1.064 111 I CA 2.060 63.408 61.300 0.080 0.000 1.320 111 I CB -1.754 36.265 38.000 0.033 0.000 1.028 111 I HN 0.537 nan 8.210 nan 0.000 0.406 112 N N 0.413 119.129 118.700 0.028 0.000 2.037 112 N HA -0.237 4.503 4.740 -0.000 0.000 0.196 112 N C 2.059 177.638 175.510 0.116 0.000 1.034 112 N CA 1.741 54.823 53.050 0.053 0.000 0.861 112 N CB -0.044 38.458 38.487 0.025 0.000 1.039 112 N HN 0.199 nan 8.380 nan 0.000 0.427 113 M N -0.035 119.585 119.600 0.033 0.000 2.073 113 M HA -0.198 4.282 4.480 -0.000 0.000 0.258 113 M C 2.129 178.417 176.300 -0.020 0.000 1.070 113 M CA 1.438 56.693 55.300 -0.075 0.000 1.103 113 M CB -0.305 32.150 32.600 -0.241 0.000 1.321 113 M HN 0.120 nan 8.290 nan 0.000 0.405 114 V N -0.378 119.543 119.914 0.013 0.000 2.469 114 V HA -0.268 3.852 4.120 -0.000 0.000 0.251 114 V C 2.030 178.163 176.094 0.066 0.000 1.064 114 V CA 1.664 63.975 62.300 0.018 0.000 1.066 114 V CB -0.856 30.968 31.823 0.002 0.000 0.667 114 V HN 0.395 nan 8.190 nan 0.000 0.461 115 F N 0.379 120.318 119.950 -0.019 0.000 2.502 115 F HA -0.075 4.452 4.527 -0.000 0.000 0.298 115 F C 2.253 178.080 175.800 0.044 0.000 1.111 115 F CA 1.781 59.786 58.000 0.007 0.000 1.445 115 F CB -0.015 38.998 39.000 0.020 0.000 1.081 115 F HN 0.199 nan 8.300 nan 0.000 0.558 116 Q N 0.064 120.040 119.800 0.293 0.000 2.178 116 Q HA -0.025 4.315 4.340 -0.000 0.000 0.195 116 Q C 1.820 177.902 176.000 0.138 0.000 0.960 116 Q CA 1.285 57.247 55.803 0.265 0.000 0.843 116 Q CB -0.000 28.920 28.738 0.304 0.000 0.927 116 Q HN 0.503 nan 8.270 nan 0.000 0.487 117 M N -1.576 118.074 119.600 0.084 0.000 2.313 117 M HA 0.455 4.935 4.480 -0.000 0.000 0.273 117 M C 0.344 176.654 176.300 0.017 0.000 1.049 117 M CA 0.376 55.715 55.300 0.065 0.000 1.004 117 M CB 1.350 34.007 32.600 0.096 0.000 1.461 117 M HN 0.162 nan 8.290 nan 0.000 0.514 118 G N 2.036 110.828 108.800 -0.014 0.000 2.712 118 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.686 118 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.686 118 G C -0.042 174.844 174.900 -0.024 0.000 1.321 118 G CA 0.060 45.135 45.100 -0.042 0.000 0.813 118 G HN 0.587 nan 8.290 nan 0.000 0.599 119 E N -0.395 119.781 120.200 -0.039 0.000 2.045 119 E HA -0.316 4.034 4.350 -0.000 0.000 0.212 119 E C 2.832 179.428 176.600 -0.006 0.000 1.039 119 E CA 3.772 60.154 56.400 -0.030 0.000 0.860 119 E CB -0.427 29.247 29.700 -0.043 0.000 0.776 119 E HN 1.184 nan 8.360 nan 0.000 0.467 120 T N -1.860 112.688 114.554 -0.010 0.000 2.699 120 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 120 T C 1.954 176.667 174.700 0.023 0.000 1.036 120 T CA 1.833 63.933 62.100 0.000 0.000 1.147 120 T CB -1.316 67.544 68.868 -0.012 0.000 0.862 120 T HN 0.353 nan 8.240 nan 0.000 0.446 121 G N 1.255 110.075 108.800 0.032 0.000 2.491 121 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.218 121 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.218 121 G C 1.709 176.723 174.900 0.189 0.000 1.180 121 G CA 1.326 46.469 45.100 0.073 0.000 0.774 121 G HN 0.524 nan 8.290 nan 0.000 0.562 122 V N 1.818 121.837 119.914 0.175 0.000 2.255 122 V HA -0.160 3.960 4.120 -0.000 0.000 0.247 122 V C 3.367 179.635 176.094 0.289 0.000 1.051 122 V CA 2.047 64.479 62.300 0.220 0.000 1.018 122 V CB -1.197 30.619 31.823 -0.011 0.000 0.641 122 V HN 0.497 nan 8.190 nan 0.000 0.445 123 A N 0.803 123.700 122.820 0.128 0.000 2.042 123 A HA -0.200 4.120 4.320 -0.000 0.000 0.222 123 A C 2.322 179.964 177.584 0.097 0.000 1.167 123 A CA 2.019 54.108 52.037 0.088 0.000 0.649 123 A CB -1.221 17.800 19.000 0.036 0.000 0.809 123 A HN 0.607 nan 8.150 nan 0.000 0.457 124 G N -1.671 107.180 108.800 0.084 0.000 2.509 124 G HA2 0.009 3.969 3.960 -0.000 0.000 0.218 124 G HA3 0.009 3.969 3.960 -0.000 0.000 0.218 124 G C 0.455 175.300 174.900 -0.091 0.000 1.124 124 G CA 0.214 45.288 45.100 -0.044 0.000 0.776 124 G HN 0.426 nan 8.290 nan 0.000 0.547 125 F N 2.257 122.188 119.950 -0.032 0.000 2.666 125 F HA 0.237 4.764 4.527 -0.000 0.000 0.362 125 F C 1.961 177.743 175.800 -0.029 0.000 1.190 125 F CA -0.325 57.658 58.000 -0.027 0.000 1.328 125 F CB -0.618 38.352 39.000 -0.050 0.000 1.682 125 F HN -0.102 nan 8.300 nan 0.000 0.623 126 T N -0.139 114.465 114.554 0.083 0.000 2.592 126 T HA -0.305 4.045 4.350 -0.000 0.000 0.267 126 T C 1.949 176.677 174.700 0.046 0.000 1.060 126 T CA 2.167 64.295 62.100 0.047 0.000 1.167 126 T CB -0.110 68.766 68.868 0.013 0.000 0.863 126 T HN 0.361 nan 8.240 nan 0.000 0.431 127 N N 0.811 119.540 118.700 0.048 0.000 2.135 127 N HA 0.008 4.748 4.740 -0.000 0.000 0.186 127 N C 2.237 177.765 175.510 0.031 0.000 1.027 127 N CA 1.123 54.192 53.050 0.032 0.000 0.849 127 N CB -0.777 37.727 38.487 0.029 0.000 1.002 127 N HN 0.274 nan 8.380 nan 0.000 0.425 128 S N 1.142 116.886 115.700 0.074 0.000 2.402 128 S HA -0.045 4.425 4.470 -0.000 0.000 0.233 128 S C 2.035 176.602 174.600 -0.054 0.000 1.030 128 S CA 0.745 58.961 58.200 0.026 0.000 1.003 128 S CB -0.293 62.957 63.200 0.083 0.000 0.813 128 S HN 0.245 nan 8.310 nan 0.000 0.477 129 L N 0.722 121.936 121.223 -0.015 0.000 2.023 129 L HA -0.004 4.336 4.340 -0.000 0.000 0.205 129 L C 2.784 179.630 176.870 -0.040 0.000 1.073 129 L CA 1.137 55.953 54.840 -0.040 0.000 0.745 129 L CB -0.435 41.630 42.059 0.009 0.000 0.900 129 L HN 0.205 nan 8.230 nan 0.000 0.435 130 R N 0.184 120.670 120.500 -0.024 0.000 2.127 130 R HA -0.171 4.169 4.340 -0.000 0.000 0.238 130 R C 2.269 178.531 176.300 -0.064 0.000 1.134 130 R CA 1.488 57.566 56.100 -0.035 0.000 0.975 130 R CB -0.136 30.149 30.300 -0.025 0.000 0.865 130 R HN 0.325 nan 8.270 nan 0.000 0.447 131 M N 0.187 119.747 119.600 -0.067 0.000 2.175 131 M HA -0.157 4.323 4.480 -0.000 0.000 0.264 131 M C 2.105 178.317 176.300 -0.147 0.000 1.063 131 M CA 1.476 56.719 55.300 -0.096 0.000 1.119 131 M CB -0.034 32.528 32.600 -0.063 0.000 1.377 131 M HN 0.176 nan 8.290 nan 0.000 0.415 132 L N -0.684 120.472 121.223 -0.111 0.000 2.156 132 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 132 L C 2.396 179.209 176.870 -0.095 0.000 1.095 132 L CA 1.020 55.822 54.840 -0.064 0.000 0.770 132 L CB -0.623 41.400 42.059 -0.060 0.000 0.914 132 L HN 0.359 nan 8.230 nan 0.000 0.439 133 Q N 0.024 119.776 119.800 -0.080 0.000 2.170 133 Q HA -0.209 4.131 4.340 -0.000 0.000 0.203 133 Q C 1.591 177.516 176.000 -0.124 0.000 0.976 133 Q CA 1.181 56.946 55.803 -0.063 0.000 0.858 133 Q CB -0.037 28.678 28.738 -0.039 0.000 0.907 133 Q HN 0.606 nan 8.270 nan 0.000 0.433 134 Q N 0.274 119.968 119.800 -0.176 0.000 2.280 134 Q HA 0.049 4.389 4.340 -0.000 0.000 0.202 134 Q C -0.465 175.313 176.000 -0.370 0.000 0.903 134 Q CA -0.117 55.561 55.803 -0.210 0.000 0.948 134 Q CB 0.412 29.053 28.738 -0.162 0.000 1.058 134 Q HN 0.030 nan 8.270 nan 0.000 0.493 135 K N 0.868 120.915 120.400 -0.588 0.000 3.035 135 K HA -0.201 4.119 4.320 -0.000 0.000 0.262 135 K C -0.806 175.039 176.600 -1.257 0.000 1.024 135 K CA 0.621 56.141 56.287 -1.278 0.000 0.748 135 K CB -1.258 30.718 32.500 -0.872 0.000 1.247 135 K HN 0.281 nan 8.250 nan 0.000 0.482 136 R N -0.059 120.001 120.500 -0.733 0.000 3.570 136 R HA 0.105 4.445 4.340 -0.000 0.000 0.233 136 R C 0.576 176.754 176.300 -0.204 0.000 1.492 136 R CA -0.272 55.585 56.100 -0.405 0.000 1.504 136 R CB -0.141 30.031 30.300 -0.213 0.000 1.314 136 R HN 0.354 nan 8.270 nan 0.000 0.687 137 W N 1.340 122.626 121.300 -0.023 0.000 2.301 137 W HA -0.250 4.410 4.660 -0.000 0.000 0.325 137 W C 1.506 178.024 176.519 -0.002 0.000 1.250 137 W CA 0.484 57.823 57.345 -0.009 0.000 1.261 137 W CB -0.085 29.379 29.460 0.006 0.000 1.157 137 W HN 0.407 nan 8.180 nan 0.000 0.473 138 D N -0.152 120.389 120.400 0.235 0.000 2.178 138 D HA -0.182 4.458 4.640 -0.000 0.000 0.201 138 D C 1.782 178.129 176.300 0.079 0.000 0.980 138 D CA 1.451 55.530 54.000 0.132 0.000 0.842 138 D CB -0.390 40.465 40.800 0.092 0.000 0.948 138 D HN 0.424 nan 8.370 nan 0.000 0.472 139 E N 0.690 120.919 120.200 0.049 0.000 2.072 139 E HA -0.090 4.260 4.350 -0.000 0.000 0.190 139 E C 2.133 178.752 176.600 0.032 0.000 0.982 139 E CA 0.607 57.019 56.400 0.021 0.000 0.803 139 E CB 0.124 29.816 29.700 -0.013 0.000 0.755 139 E HN 0.113 nan 8.360 nan 0.000 0.453 140 A N 1.473 124.318 122.820 0.043 0.000 1.877 140 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 140 A C 2.406 180.031 177.584 0.067 0.000 1.186 140 A CA 1.942 54.000 52.037 0.034 0.000 0.620 140 A CB -0.909 18.102 19.000 0.018 0.000 0.822 140 A HN 0.389 nan 8.150 nan 0.000 0.443 141 A N -0.426 122.460 122.820 0.110 0.000 1.859 141 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 141 A C 2.250 179.874 177.584 0.068 0.000 1.198 141 A CA 2.289 54.401 52.037 0.125 0.000 0.629 141 A CB -1.276 17.801 19.000 0.127 0.000 0.830 141 A HN 0.545 nan 8.150 nan 0.000 0.446 142 V N 0.882 120.819 119.914 0.038 0.000 2.332 142 V HA -0.321 3.799 4.120 -0.000 0.000 0.248 142 V C 2.416 178.514 176.094 0.006 0.000 1.055 142 V CA 2.299 64.599 62.300 -0.001 0.000 1.038 142 V CB -1.121 30.705 31.823 0.004 0.000 0.651 142 V HN 0.741 nan 8.190 nan 0.000 0.450 143 N N -0.089 118.636 118.700 0.041 0.000 2.084 143 N HA -0.136 4.604 4.740 -0.000 0.000 0.190 143 N C 1.922 177.509 175.510 0.128 0.000 1.030 143 N CA 1.307 54.398 53.050 0.068 0.000 0.849 143 N CB -0.048 38.482 38.487 0.071 0.000 1.012 143 N HN 0.408 nan 8.380 nan 0.000 0.423 144 L N 0.702 122.027 121.223 0.170 0.000 2.141 144 L HA -0.070 4.270 4.340 -0.000 0.000 0.209 144 L C 2.218 179.234 176.870 0.243 0.000 1.094 144 L CA 0.793 55.828 54.840 0.326 0.000 0.763 144 L CB -0.307 41.982 42.059 0.384 0.000 0.908 144 L HN 0.185 nan 8.230 nan 0.000 0.437 145 A N -0.537 122.261 122.820 -0.037 0.000 2.255 145 A HA -0.086 4.234 4.320 -0.000 0.000 0.206 145 A C 1.816 179.193 177.584 -0.346 0.000 1.193 145 A CA 0.878 52.601 52.037 -0.523 0.000 0.794 145 A CB -0.303 18.332 19.000 -0.607 0.000 0.794 145 A HN 0.362 nan 8.150 nan 0.000 0.481 146 K N 0.225 120.604 120.400 -0.036 0.000 2.374 146 K HA 0.097 4.417 4.320 -0.000 0.000 0.202 146 K C 0.390 177.070 176.600 0.133 0.000 1.040 146 K CA 0.369 56.673 56.287 0.029 0.000 1.085 146 K CB 0.620 33.139 32.500 0.031 0.000 0.873 146 K HN 0.501 nan 8.250 nan 0.000 0.539 147 S N 0.115 115.969 115.700 0.256 0.000 2.617 147 S HA 0.255 4.725 4.470 -0.000 0.000 0.269 147 S C 1.004 175.794 174.600 0.317 0.000 1.292 147 S CA -0.720 57.685 58.200 0.341 0.000 1.010 147 S CB 1.886 65.486 63.200 0.667 0.000 0.944 147 S HN 0.097 nan 8.310 nan 0.000 0.536 148 R N -0.246 120.408 120.500 0.257 0.000 2.083 148 R HA -0.114 4.226 4.340 -0.000 0.000 0.237 148 R C 2.045 178.513 176.300 0.280 0.000 1.137 148 R CA 1.922 58.148 56.100 0.210 0.000 0.951 148 R CB -0.577 29.816 30.300 0.155 0.000 0.851 148 R HN 0.891 nan 8.270 nan 0.000 0.434 149 W N 0.774 122.203 121.300 0.214 0.000 2.274 149 W HA -0.344 4.316 4.660 -0.000 0.000 0.314 149 W C 1.911 178.553 176.519 0.207 0.000 1.254 149 W CA 1.884 59.373 57.345 0.240 0.000 1.265 149 W CB -0.813 28.879 29.460 0.387 0.000 1.141 149 W HN 0.200 nan 8.180 nan 0.000 0.505 150 Y N 1.521 121.698 120.300 -0.204 0.000 2.314 150 Y HA -0.147 4.403 4.550 -0.000 0.000 0.293 150 Y C 1.960 177.721 175.900 -0.231 0.000 1.129 150 Y CA 2.512 60.342 58.100 -0.451 0.000 1.201 150 Y CB -0.697 37.615 38.460 -0.245 0.000 0.999 150 Y HN -0.007 nan 8.280 nan 0.000 0.541 151 N N -0.450 118.260 118.700 0.017 0.000 2.333 151 N HA -0.084 4.656 4.740 -0.000 0.000 0.178 151 N C 1.534 176.999 175.510 -0.076 0.000 1.018 151 N CA 1.154 54.199 53.050 -0.009 0.000 0.882 151 N CB -0.199 38.340 38.487 0.087 0.000 0.984 151 N HN 0.428 nan 8.380 nan 0.000 0.434 152 Q N -0.382 119.394 119.800 -0.041 0.000 2.224 152 Q HA 0.009 4.349 4.340 -0.000 0.000 0.203 152 Q C -0.070 175.883 176.000 -0.078 0.000 0.970 152 Q CA 1.260 57.051 55.803 -0.019 0.000 0.865 152 Q CB 0.161 28.936 28.738 0.061 0.000 0.922 152 Q HN 0.405 nan 8.270 nan 0.000 0.445 153 T N -3.207 111.229 114.554 -0.196 0.000 3.446 153 T HA 0.201 4.551 4.350 -0.000 0.000 0.289 153 T C -2.435 171.987 174.700 -0.463 0.000 1.203 153 T CA -1.430 60.529 62.100 -0.235 0.000 1.645 153 T CB 1.151 69.941 68.868 -0.130 0.000 0.841 153 T HN -0.143 nan 8.240 nan 0.000 0.617 154 P HA -0.232 nan 4.420 nan 0.000 0.213 154 P C 1.169 178.078 177.300 -0.651 0.000 1.176 154 P CA 1.546 64.147 63.100 -0.832 0.000 0.919 154 P CB 0.074 31.467 31.700 -0.513 0.000 0.791 155 N N -0.430 118.059 118.700 -0.352 0.000 2.007 155 N HA -0.188 4.552 4.740 -0.000 0.000 0.197 155 N C 2.187 177.565 175.510 -0.220 0.000 1.050 155 N CA 0.866 53.775 53.050 -0.234 0.000 0.856 155 N CB -0.529 37.866 38.487 -0.153 0.000 1.050 155 N HN 0.027 nan 8.380 nan 0.000 0.423 156 R N 1.103 121.493 120.500 -0.183 0.000 2.170 156 R HA -0.112 4.228 4.340 -0.000 0.000 0.242 156 R C 1.804 178.038 176.300 -0.110 0.000 1.145 156 R CA 1.392 57.435 56.100 -0.095 0.000 0.984 156 R CB -0.259 30.035 30.300 -0.010 0.000 0.869 156 R HN 0.299 nan 8.270 nan 0.000 0.455 157 A N 0.827 123.442 122.820 -0.342 0.000 1.874 157 A HA -0.069 4.251 4.320 -0.000 0.000 0.214 157 A C 2.040 179.556 177.584 -0.114 0.000 1.189 157 A CA 0.948 52.691 52.037 -0.490 0.000 0.615 157 A CB -0.207 18.127 19.000 -1.111 0.000 0.830 157 A HN 0.252 nan 8.150 nan 0.000 0.443 158 K N -0.204 120.149 120.400 -0.079 0.000 2.044 158 K HA -0.190 4.130 4.320 -0.000 0.000 0.210 158 K C 2.292 178.902 176.600 0.017 0.000 1.049 158 K CA 1.736 58.082 56.287 0.098 0.000 0.927 158 K CB -0.259 32.267 32.500 0.043 0.000 0.713 158 K HN 0.373 nan 8.250 nan 0.000 0.443 159 R N 0.410 120.865 120.500 -0.075 0.000 2.096 159 R HA -0.142 4.198 4.340 -0.000 0.000 0.240 159 R C 2.332 178.625 176.300 -0.012 0.000 1.139 159 R CA 1.583 57.595 56.100 -0.146 0.000 0.952 159 R CB -0.547 29.544 30.300 -0.349 0.000 0.854 159 R HN 0.059 nan 8.270 nan 0.000 0.436 160 V N 1.288 121.246 119.914 0.073 0.000 2.453 160 V HA -0.183 3.937 4.120 -0.000 0.000 0.247 160 V C 2.280 178.372 176.094 -0.003 0.000 1.048 160 V CA 1.216 63.542 62.300 0.045 0.000 1.049 160 V CB -0.341 31.605 31.823 0.204 0.000 0.672 160 V HN 0.217 nan 8.190 nan 0.000 0.457 161 I N 0.380 121.072 120.570 0.204 0.000 2.252 161 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 161 I C 2.508 178.719 176.117 0.157 0.000 1.102 161 I CA 1.772 63.255 61.300 0.305 0.000 1.385 161 I CB -1.868 36.298 38.000 0.277 0.000 1.064 161 I HN 0.298 nan 8.210 nan 0.000 0.414 162 T N 0.617 115.209 114.554 0.063 0.000 2.881 162 T HA -0.117 4.233 4.350 -0.000 0.000 0.270 162 T C 1.900 176.564 174.700 -0.060 0.000 1.068 162 T CA 1.686 63.791 62.100 0.009 0.000 1.131 162 T CB -0.240 68.622 68.868 -0.011 0.000 0.871 162 T HN 0.357 nan 8.240 nan 0.000 0.479 163 T N 1.603 116.090 114.554 -0.111 0.000 2.770 163 T HA 0.027 4.376 4.350 -0.000 0.000 0.263 163 T C 1.523 176.031 174.700 -0.320 0.000 1.039 163 T CA 0.759 62.699 62.100 -0.267 0.000 1.142 163 T CB -0.396 68.280 68.868 -0.320 0.000 0.868 163 T HN 0.217 nan 8.240 nan 0.000 0.435 164 F N 1.725 121.557 119.950 -0.197 0.000 2.046 164 F HA -0.050 4.477 4.527 -0.000 0.000 0.297 164 F C 2.561 178.096 175.800 -0.441 0.000 1.123 164 F CA 1.155 58.989 58.000 -0.276 0.000 1.199 164 F CB -0.787 38.169 39.000 -0.074 0.000 0.972 164 F HN 0.011 nan 8.300 nan 0.000 0.474 165 R N 0.200 120.707 120.500 0.011 0.000 2.148 165 R HA -0.227 4.113 4.340 -0.000 0.000 0.230 165 R C 2.152 178.299 176.300 -0.255 0.000 1.120 165 R CA 2.835 58.909 56.100 -0.043 0.000 0.902 165 R CB -0.984 29.353 30.300 0.062 0.000 0.839 165 R HN 0.410 nan 8.270 nan 0.000 0.431 166 T N -2.640 111.799 114.554 -0.190 0.000 3.160 166 T HA 0.128 4.477 4.350 -0.000 0.000 0.257 166 T C 1.366 175.888 174.700 -0.297 0.000 1.147 166 T CA 0.672 62.655 62.100 -0.195 0.000 1.064 166 T CB -0.084 68.716 68.868 -0.114 0.000 0.949 166 T HN 0.641 nan 8.240 nan 0.000 0.526 167 G N 1.557 110.093 108.800 -0.439 0.000 2.200 167 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.267 167 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.267 167 G C 0.365 175.001 174.900 -0.440 0.000 0.993 167 G CA 1.138 45.951 45.100 -0.478 0.000 0.701 167 G HN 1.198 nan 8.290 nan 0.000 0.524 168 T N -4.706 109.613 114.554 -0.391 0.000 2.841 168 T HA 0.595 4.945 4.350 -0.000 0.000 0.276 168 T C 0.371 174.795 174.700 -0.459 0.000 1.003 168 T CA -0.321 61.562 62.100 -0.361 0.000 0.995 168 T CB 1.224 70.020 68.868 -0.120 0.000 1.260 168 T HN 0.293 nan 8.240 nan 0.000 0.581 169 W N -0.046 121.260 121.300 0.010 0.000 3.102 169 W HA 0.330 4.989 4.660 -0.000 0.000 0.401 169 W C 0.785 177.378 176.519 0.124 0.000 1.070 169 W CA -0.530 56.862 57.345 0.080 0.000 1.921 169 W CB -0.203 29.274 29.460 0.029 0.000 1.118 169 W HN 0.750 nan 8.180 nan 0.000 0.647 170 D N 1.294 121.811 120.400 0.193 0.000 2.172 170 D HA -0.255 4.385 4.640 -0.000 0.000 0.196 170 D C 2.315 178.676 176.300 0.103 0.000 0.999 170 D CA 2.080 56.154 54.000 0.124 0.000 0.856 170 D CB -0.292 40.536 40.800 0.047 0.000 0.934 170 D HN 0.143 nan 8.370 nan 0.000 0.453 171 A N -0.417 122.450 122.820 0.078 0.000 2.125 171 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 171 A C 0.427 177.856 177.584 -0.258 0.000 1.156 171 A CA 0.858 52.825 52.037 -0.116 0.000 0.671 171 A CB -0.545 18.317 19.000 -0.230 0.000 0.794 171 A HN 0.317 nan 8.150 nan 0.000 0.459 172 Y N -0.383 119.979 120.300 0.103 0.000 2.696 172 Y HA 0.559 5.109 4.550 -0.000 0.000 0.378 172 Y C 0.208 176.137 175.900 0.047 0.000 1.012 172 Y CA -0.224 57.924 58.100 0.081 0.000 1.396 172 Y CB 0.201 38.729 38.460 0.114 0.000 1.415 172 Y HN 0.144 nan 8.280 nan 0.000 0.569 173 K N 0.000 120.459 120.400 0.099 0.000 2.780 173 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 173 K CA 0.000 56.325 56.287 0.064 0.000 0.838 173 K CB 0.000 32.544 32.500 0.074 0.000 1.064 173 K HN 0.000 nan 8.250 nan 0.000 0.543