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 1t8a_1_A 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 AYKNL 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 0.000 175.763 176.300 -0.896 0.000 1.140 1 M CA 0.000 54.803 55.300 -0.829 0.000 0.988 1 M CB 0.000 31.769 32.600 -1.385 0.000 1.302 2 N N 2.066 120.306 118.700 -0.766 0.000 3.116 2 N HA 0.441 5.182 4.740 0.000 0.000 0.244 2 N C -0.155 175.202 175.510 -0.254 0.000 1.485 2 N CA -0.683 52.147 53.050 -0.366 0.000 0.884 2 N CB 0.223 38.663 38.487 -0.080 0.000 1.415 2 N HN 0.559 nan 8.380 nan 0.000 0.524 3 I N -0.298 120.247 120.570 -0.042 0.000 2.248 3 I HA -0.048 4.122 4.170 0.000 0.000 0.248 3 I C 1.087 177.079 176.117 -0.208 0.000 1.107 3 I CA 1.499 62.725 61.300 -0.123 0.000 1.373 3 I CB -0.499 37.391 38.000 -0.184 0.000 1.055 3 I HN 0.607 nan 8.210 nan 0.000 0.418 4 F N 0.800 120.687 119.950 -0.105 0.000 2.113 4 F HA -0.136 4.391 4.527 0.000 0.000 0.297 4 F C 2.522 178.371 175.800 0.083 0.000 1.103 4 F CA 1.763 59.759 58.000 -0.006 0.000 1.248 4 F CB -0.636 38.347 39.000 -0.029 0.000 0.999 4 F HN 0.085 nan 8.300 nan 0.000 0.475 5 E N -0.155 120.114 120.200 0.116 0.000 2.106 5 E HA -0.250 4.100 4.350 0.000 0.000 0.192 5 E C 2.201 178.748 176.600 -0.089 0.000 0.984 5 E CA 1.216 57.609 56.400 -0.012 0.000 0.806 5 E CB -0.251 29.372 29.700 -0.129 0.000 0.750 5 E HN 0.414 nan 8.360 nan 0.000 0.458 6 M N 0.632 120.103 119.600 -0.215 0.000 2.086 6 M HA -0.175 4.305 4.480 0.000 0.000 0.261 6 M C 2.030 178.255 176.300 -0.126 0.000 1.067 6 M CA 1.511 56.614 55.300 -0.329 0.000 1.116 6 M CB 0.036 32.363 32.600 -0.456 0.000 1.348 6 M HN 0.125 nan 8.290 nan 0.000 0.407 7 L N -0.207 120.966 121.223 -0.084 0.000 2.217 7 L HA -0.155 4.185 4.340 0.000 0.000 0.211 7 L C 2.602 179.415 176.870 -0.096 0.000 1.107 7 L CA 0.711 55.496 54.840 -0.091 0.000 0.783 7 L CB -0.533 41.416 42.059 -0.184 0.000 0.919 7 L HN 0.329 nan 8.230 nan 0.000 0.442 8 R N 0.960 121.429 120.500 -0.052 0.000 2.096 8 R HA -0.124 4.216 4.340 0.000 0.000 0.235 8 R C 1.954 178.211 176.300 -0.072 0.000 1.127 8 R CA 1.642 57.649 56.100 -0.155 0.000 0.968 8 R CB -0.522 29.738 30.300 -0.067 0.000 0.861 8 R HN 0.279 nan 8.270 nan 0.000 0.440 9 I N 0.374 120.946 120.570 0.004 0.000 2.202 9 I HA -0.217 3.953 4.170 0.000 0.000 0.242 9 I C 1.340 177.499 176.117 0.070 0.000 1.091 9 I CA 1.514 62.850 61.300 0.060 0.000 1.368 9 I CB -0.303 37.799 38.000 0.170 0.000 1.058 9 I HN 0.174 nan 8.210 nan 0.000 0.410 10 D N 0.422 120.886 120.400 0.107 0.000 2.183 10 D HA -0.115 4.525 4.640 0.000 0.000 0.203 10 D C 1.992 178.329 176.300 0.062 0.000 0.969 10 D CA 0.991 55.056 54.000 0.107 0.000 0.842 10 D CB -0.041 40.857 40.800 0.163 0.000 0.957 10 D HN 0.345 nan 8.370 nan 0.000 0.484 11 E N 0.166 120.375 120.200 0.013 0.000 2.364 11 E HA 0.211 4.561 4.350 0.000 0.000 0.196 11 E C 1.362 177.968 176.600 0.009 0.000 0.990 11 E CA 0.362 56.782 56.400 0.033 0.000 0.886 11 E CB 0.720 30.422 29.700 0.003 0.000 0.866 11 E HN 0.179 nan 8.360 nan 0.000 0.493 12 G N 1.675 110.448 108.800 -0.044 0.000 2.750 12 G HA2 -0.229 3.732 3.960 0.000 0.000 0.228 12 G HA3 -0.229 3.732 3.960 0.000 0.000 0.228 12 G C -0.872 173.978 174.900 -0.083 0.000 1.367 12 G CA -0.091 44.972 45.100 -0.062 0.000 0.871 12 G HN 0.196 nan 8.290 nan 0.000 0.560 13 L N -0.024 121.152 121.223 -0.079 0.000 2.491 13 L HA 0.788 5.128 4.340 0.000 0.000 0.267 13 L C -0.134 176.704 176.870 -0.054 0.000 0.971 13 L CA -0.569 54.234 54.840 -0.062 0.000 0.857 13 L CB 1.496 43.514 42.059 -0.069 0.000 1.226 13 L HN 0.757 nan 8.230 nan 0.000 0.408 14 R N 5.465 125.958 120.500 -0.012 0.000 2.513 14 R HA 0.488 4.828 4.340 0.000 0.000 0.301 14 R C 0.076 176.421 176.300 0.075 0.000 0.968 14 R CA -0.713 55.376 56.100 -0.020 0.000 0.872 14 R CB 1.936 32.134 30.300 -0.169 0.000 1.177 14 R HN 0.700 nan 8.270 nan 0.000 0.444 15 L N 1.470 122.723 121.223 0.048 0.000 2.591 15 L HA 0.140 4.480 4.340 0.000 0.000 0.228 15 L C 0.359 177.276 176.870 0.079 0.000 1.133 15 L CA 0.450 55.325 54.840 0.060 0.000 0.880 15 L CB -0.215 41.863 42.059 0.032 0.000 1.033 15 L HN 0.291 nan 8.230 nan 0.000 0.450 16 K N 0.459 120.925 120.400 0.110 0.000 2.371 16 K HA 0.414 4.734 4.320 0.000 0.000 0.251 16 K C -0.708 176.020 176.600 0.213 0.000 0.934 16 K CA -0.702 55.658 56.287 0.121 0.000 0.798 16 K CB 1.338 33.891 32.500 0.088 0.000 1.204 16 K HN -0.249 nan 8.250 nan 0.000 0.427 17 I N 5.226 125.895 120.570 0.165 0.000 2.826 17 I HA 0.025 4.195 4.170 0.000 0.000 0.295 17 I C -0.083 176.201 176.117 0.279 0.000 1.213 17 I CA 0.815 62.221 61.300 0.176 0.000 1.436 17 I CB -0.531 37.509 38.000 0.066 0.000 1.348 17 I HN 0.589 nan 8.210 nan 0.000 0.570 18 Y N 4.122 124.518 120.300 0.159 0.000 2.689 18 Y HA 0.766 5.316 4.550 0.000 0.000 0.333 18 Y C -1.134 174.879 175.900 0.187 0.000 1.190 18 Y CA -1.839 56.356 58.100 0.158 0.000 1.063 18 Y CB 1.063 39.581 38.460 0.098 0.000 1.294 18 Y HN 0.502 nan 8.280 nan 0.000 0.466 19 K N 0.905 121.379 120.400 0.124 0.000 2.221 19 K HA 0.496 4.816 4.320 0.000 0.000 0.258 19 K C -1.349 175.293 176.600 0.071 0.000 0.944 19 K CA -0.745 55.505 56.287 -0.062 0.000 0.823 19 K CB 2.156 34.570 32.500 -0.143 0.000 1.113 19 K HN 0.742 nan 8.250 nan 0.000 0.431 20 D N 1.175 121.578 120.400 0.005 0.000 2.451 20 D HA -0.031 4.609 4.640 0.000 0.000 0.259 20 D C 1.081 177.442 176.300 0.101 0.000 1.201 20 D CA -0.377 53.698 54.000 0.125 0.000 1.028 20 D CB 0.530 41.387 40.800 0.094 0.000 1.095 20 D HN 0.667 nan 8.370 nan 0.000 0.539 21 T N -2.540 112.076 114.554 0.104 0.000 2.849 21 T HA -0.180 4.170 4.350 0.000 0.000 0.270 21 T C 1.088 175.841 174.700 0.088 0.000 1.066 21 T CA 0.952 63.100 62.100 0.081 0.000 1.130 21 T CB -0.291 68.619 68.868 0.070 0.000 0.864 21 T HN 0.388 nan 8.240 nan 0.000 0.481 22 E N 1.292 121.565 120.200 0.123 0.000 2.502 22 E HA 0.208 4.559 4.350 0.000 0.000 0.194 22 E C 1.543 178.306 176.600 0.272 0.000 1.062 22 E CA 0.510 57.028 56.400 0.196 0.000 0.867 22 E CB -0.453 29.342 29.700 0.158 0.000 0.888 22 E HN 0.790 nan 8.360 nan 0.000 0.510 23 G N 1.247 110.124 108.800 0.129 0.000 2.182 23 G HA2 -0.290 3.671 3.960 0.000 0.000 0.248 23 G HA3 -0.290 3.671 3.960 0.000 0.000 0.248 23 G C -0.475 174.313 174.900 -0.187 0.000 1.042 23 G CA 0.033 45.103 45.100 -0.051 0.000 0.775 23 G HN 0.173 nan 8.290 nan 0.000 0.501 24 Y N -0.754 119.424 120.300 -0.204 0.000 2.360 24 Y HA 0.608 5.158 4.550 0.000 0.000 0.337 24 Y C 0.580 176.325 175.900 -0.259 0.000 1.039 24 Y CA -1.664 56.309 58.100 -0.213 0.000 1.109 24 Y CB 0.901 39.289 38.460 -0.119 0.000 1.201 24 Y HN 0.196 nan 8.280 nan 0.000 0.458 25 Y N 1.666 121.956 120.300 -0.016 0.000 2.526 25 Y HA 0.336 4.887 4.550 0.001 0.000 0.330 25 Y C 0.921 176.742 175.900 -0.133 0.000 1.156 25 Y CA -0.073 57.974 58.100 -0.088 0.000 1.419 25 Y CB 0.559 38.987 38.460 -0.055 0.000 1.250 25 Y HN 0.615 nan 8.280 nan 0.000 0.540 26 T N 1.468 115.920 114.554 -0.170 0.000 2.812 26 T HA 0.782 5.132 4.350 0.000 0.000 0.294 26 T C -1.517 173.055 174.700 -0.214 0.000 1.159 26 T CA -0.685 61.271 62.100 -0.240 0.000 1.008 26 T CB 1.938 70.581 68.868 -0.375 0.000 1.289 26 T HN 0.430 nan 8.240 nan 0.000 0.514 27 I N -0.478 120.124 120.570 0.053 0.000 3.066 27 I HA 0.699 4.869 4.170 0.000 0.000 0.307 27 I C 0.810 177.089 176.117 0.270 0.000 1.366 27 I CA 0.960 62.394 61.300 0.224 0.000 0.972 27 I CB 1.332 39.436 38.000 0.174 0.000 1.307 27 I HN 1.530 nan 8.210 nan 0.000 0.470 28 G N 4.569 113.508 108.800 0.232 0.000 2.591 28 G HA2 -0.263 3.697 3.960 0.000 0.000 0.298 28 G HA3 -0.263 3.697 3.960 0.000 0.000 0.298 28 G C 0.109 175.087 174.900 0.131 0.000 1.195 28 G CA 0.450 45.642 45.100 0.153 0.000 0.989 28 G HN 0.900 nan 8.290 nan 0.000 0.551 29 I N 2.613 123.228 120.570 0.075 0.000 2.417 29 I HA 0.475 4.645 4.170 0.000 0.000 0.283 29 I C 1.382 177.601 176.117 0.170 0.000 1.121 29 I CA 0.637 61.894 61.300 -0.072 0.000 1.211 29 I CB 0.246 37.870 38.000 -0.627 0.000 1.492 29 I HN 1.731 nan 8.210 nan 0.000 0.522 30 G N 2.916 111.875 108.800 0.266 0.000 2.198 30 G HA2 -0.343 3.617 3.960 0.000 0.000 0.260 30 G HA3 -0.343 3.617 3.960 0.000 0.000 0.260 30 G C 0.157 175.232 174.900 0.293 0.000 1.025 30 G CA 0.088 45.398 45.100 0.350 0.000 0.769 30 G HN 0.751 nan 8.290 nan 0.000 0.507 31 H N 0.194 119.370 119.070 0.176 0.000 2.864 31 H HA 0.552 5.109 4.556 0.000 0.000 0.281 31 H C 1.013 176.359 175.328 0.029 0.000 1.093 31 H CA -0.701 55.402 56.048 0.092 0.000 1.453 31 H CB 0.125 29.955 29.762 0.114 0.000 1.462 31 H HN 0.275 nan 8.280 nan 0.000 0.480 32 L N 6.767 127.736 121.223 -0.423 0.000 2.416 32 L HA 0.030 4.370 4.340 0.000 0.000 0.272 32 L C 0.701 177.425 176.870 -0.243 0.000 1.161 32 L CA 0.004 54.690 54.840 -0.256 0.000 0.845 32 L CB 0.779 42.705 42.059 -0.222 0.000 1.119 32 L HN 0.738 nan 8.230 nan 0.000 0.464 33 L N 1.362 122.577 121.223 -0.013 0.000 2.670 33 L HA 0.326 4.666 4.340 0.000 0.000 0.177 33 L C 0.291 177.215 176.870 0.090 0.000 1.181 33 L CA 0.498 55.372 54.840 0.057 0.000 0.856 33 L CB 0.484 42.607 42.059 0.106 0.000 1.205 33 L HN 0.612 nan 8.230 nan 0.000 0.506 34 T N -0.762 113.882 114.554 0.151 0.000 2.802 34 T HA 0.289 4.639 4.350 0.000 0.000 0.311 34 T C -1.102 173.630 174.700 0.054 0.000 1.405 34 T CA -0.852 61.322 62.100 0.123 0.000 1.016 34 T CB 2.597 71.537 68.868 0.119 0.000 1.352 34 T HN -0.064 nan 8.240 nan 0.000 0.498 35 K N 1.255 121.555 120.400 -0.167 0.000 2.138 35 K HA 0.621 4.941 4.320 0.000 0.000 0.251 35 K C 0.230 176.669 176.600 -0.268 0.000 1.015 35 K CA -0.627 55.353 56.287 -0.513 0.000 0.917 35 K CB 0.590 32.733 32.500 -0.594 0.000 1.021 35 K HN 0.685 nan 8.250 nan 0.000 0.485 36 S N 0.856 116.286 115.700 -0.450 0.000 2.537 36 S HA 0.538 5.008 4.470 0.000 0.000 0.301 36 S C -2.442 172.052 174.600 -0.178 0.000 1.092 36 S CA -1.467 56.522 58.200 -0.353 0.000 1.048 36 S CB 1.397 64.112 63.200 -0.809 0.000 1.053 36 S HN 0.287 nan 8.310 nan 0.000 0.501 37 P HA 0.339 nan 4.420 nan 0.000 0.282 37 P C -0.165 177.105 177.300 -0.050 0.000 1.286 37 P CA -0.558 62.519 63.100 -0.038 0.000 0.777 37 P CB 0.201 31.905 31.700 0.008 0.000 1.184 38 S N 0.405 116.085 115.700 -0.032 0.000 2.580 38 S HA 0.001 4.471 4.470 0.000 0.000 0.266 38 S C 1.661 176.251 174.600 -0.017 0.000 1.354 38 S CA -0.431 57.753 58.200 -0.027 0.000 1.008 38 S CB -0.078 63.112 63.200 -0.016 0.000 0.898 38 S HN 0.429 nan 8.310 nan 0.000 0.555 39 I N -0.048 120.514 120.570 -0.013 0.000 2.614 39 I HA -0.080 4.091 4.170 0.000 0.000 0.258 39 I C 0.934 177.053 176.117 0.004 0.000 1.189 39 I CA 1.401 62.699 61.300 -0.003 0.000 1.462 39 I CB -1.307 36.692 38.000 -0.002 0.000 1.092 39 I HN 0.399 nan 8.210 nan 0.000 0.442 40 N N 1.965 120.666 118.700 0.002 0.000 2.436 40 N HA 0.120 4.861 4.740 0.000 0.000 0.178 40 N C 1.808 177.322 175.510 0.005 0.000 1.026 40 N CA 1.268 54.320 53.050 0.004 0.000 0.880 40 N CB 0.103 38.592 38.487 0.003 0.000 1.061 40 N HN 0.393 nan 8.380 nan 0.000 0.434 41 A N 1.634 124.455 122.820 0.002 0.000 4.797 41 A HA -0.156 4.164 4.320 0.000 0.000 0.360 41 A C 0.629 178.217 177.584 0.006 0.000 1.577 41 A CA 2.696 54.735 52.037 0.003 0.000 0.755 41 A CB -1.493 17.512 19.000 0.008 0.000 1.437 41 A HN 1.003 nan 8.150 nan 0.000 0.416 42 A N -2.666 120.161 122.820 0.011 0.000 2.573 42 A HA 0.542 4.863 4.320 0.000 0.000 0.312 42 A C 0.346 177.938 177.584 0.013 0.000 1.041 42 A CA 1.010 53.053 52.037 0.010 0.000 0.880 42 A CB 0.277 19.282 19.000 0.007 0.000 1.249 42 A HN 1.152 nan 8.150 nan 0.000 0.385 43 K N 1.160 121.568 120.400 0.012 0.000 2.242 43 K HA -0.191 4.129 4.320 0.000 0.000 0.206 43 K C 1.824 178.431 176.600 0.012 0.000 1.045 43 K CA 2.379 58.674 56.287 0.013 0.000 0.930 43 K CB 0.070 32.576 32.500 0.010 0.000 0.726 43 K HN 0.687 nan 8.250 nan 0.000 0.462 44 S N 0.279 115.984 115.700 0.009 0.000 2.356 44 S HA -0.053 4.417 4.470 0.000 0.000 0.219 44 S C 1.607 176.212 174.600 0.009 0.000 1.036 44 S CA 0.560 58.764 58.200 0.007 0.000 0.965 44 S CB -0.126 63.076 63.200 0.005 0.000 0.864 44 S HN 0.304 nan 8.310 nan 0.000 0.471 45 E N 1.084 121.291 120.200 0.011 0.000 2.171 45 E HA -0.152 4.198 4.350 0.000 0.000 0.197 45 E C 1.975 178.591 176.600 0.027 0.000 0.997 45 E CA 0.787 57.196 56.400 0.015 0.000 0.810 45 E CB -0.515 29.193 29.700 0.013 0.000 0.738 45 E HN 0.437 nan 8.360 nan 0.000 0.467 46 L N 1.834 123.076 121.223 0.031 0.000 1.976 46 L HA -0.176 4.164 4.340 0.000 0.000 0.209 46 L C 1.691 178.578 176.870 0.027 0.000 1.071 46 L CA 1.992 56.861 54.840 0.049 0.000 0.746 46 L CB -0.577 41.509 42.059 0.045 0.000 0.890 46 L HN -0.052 nan 8.230 nan 0.000 0.432 47 D N -0.432 119.973 120.400 0.008 0.000 2.149 47 D HA -0.243 4.397 4.640 0.000 0.000 0.198 47 D C 2.069 178.355 176.300 -0.023 0.000 0.990 47 D CA 1.387 55.380 54.000 -0.012 0.000 0.839 47 D CB -0.060 40.735 40.800 -0.008 0.000 0.948 47 D HN 0.427 nan 8.370 nan 0.000 0.460 48 K N 0.911 121.305 120.400 -0.009 0.000 2.026 48 K HA -0.121 4.199 4.320 0.000 0.000 0.208 48 K C 2.116 178.705 176.600 -0.018 0.000 1.048 48 K CA 1.290 57.571 56.287 -0.011 0.000 0.929 48 K CB -0.039 32.460 32.500 -0.001 0.000 0.713 48 K HN -0.009 nan 8.250 nan 0.000 0.439 49 A N 1.456 124.278 122.820 0.004 0.000 1.933 49 A HA -0.137 4.183 4.320 0.000 0.000 0.218 49 A C 2.006 179.521 177.584 -0.114 0.000 1.175 49 A CA 1.245 53.298 52.037 0.027 0.000 0.628 49 A CB -0.448 18.644 19.000 0.154 0.000 0.814 49 A HN 0.291 nan 8.150 nan 0.000 0.444 50 I N 0.632 121.093 120.570 -0.181 0.000 2.202 50 I HA -0.231 3.939 4.170 0.000 0.000 0.242 50 I C 1.951 177.928 176.117 -0.232 0.000 1.091 50 I CA 1.532 62.622 61.300 -0.351 0.000 1.368 50 I CB -1.928 35.941 38.000 -0.217 0.000 1.058 50 I HN 0.454 nan 8.210 nan 0.000 0.410 51 N N 0.917 119.542 118.700 -0.125 0.000 2.223 51 N HA -0.114 4.626 4.740 0.000 0.000 0.185 51 N C 1.955 177.421 175.510 -0.072 0.000 1.016 51 N CA 1.111 54.111 53.050 -0.082 0.000 0.863 51 N CB -0.038 38.419 38.487 -0.049 0.000 0.983 51 N HN 0.335 nan 8.380 nan 0.000 0.429 52 A N 1.383 124.162 122.820 -0.068 0.000 1.902 52 A HA -0.035 4.285 4.320 0.000 0.000 0.217 52 A C 2.356 179.913 177.584 -0.046 0.000 1.181 52 A CA 1.688 53.702 52.037 -0.039 0.000 0.623 52 A CB -0.773 18.219 19.000 -0.014 0.000 0.818 52 A HN 0.341 nan 8.150 nan 0.000 0.443 53 A N -0.173 122.583 122.820 -0.107 0.000 1.898 53 A HA -0.135 4.185 4.320 0.000 0.000 0.216 53 A C 2.102 179.644 177.584 -0.071 0.000 1.181 53 A CA 1.712 53.689 52.037 -0.102 0.000 0.620 53 A CB -0.409 18.414 19.000 -0.295 0.000 0.819 53 A HN 0.545 nan 8.150 nan 0.000 0.442 54 K N 0.493 120.835 120.400 -0.097 0.000 2.097 54 K HA -0.128 4.192 4.320 0.000 0.000 0.206 54 K C 2.382 178.968 176.600 -0.024 0.000 1.049 54 K CA 1.636 57.890 56.287 -0.056 0.000 0.933 54 K CB -0.253 32.209 32.500 -0.063 0.000 0.717 54 K HN 0.665 nan 8.250 nan 0.000 0.442 55 S N 1.256 116.943 115.700 -0.023 0.000 2.402 55 S HA -0.115 4.355 4.470 0.000 0.000 0.229 55 S C 1.815 176.420 174.600 0.009 0.000 1.021 55 S CA 0.789 58.985 58.200 -0.007 0.000 0.974 55 S CB -0.117 63.078 63.200 -0.008 0.000 0.800 55 S HN 0.171 nan 8.310 nan 0.000 0.484 56 E N 1.169 121.379 120.200 0.017 0.000 2.077 56 E HA -0.031 4.319 4.350 0.000 0.000 0.193 56 E C 2.024 178.659 176.600 0.058 0.000 0.989 56 E CA 0.795 57.221 56.400 0.043 0.000 0.800 56 E CB -0.541 29.194 29.700 0.058 0.000 0.746 56 E HN 0.484 nan 8.360 nan 0.000 0.452 57 L N 1.875 123.126 121.223 0.047 0.000 2.027 57 L HA -0.151 4.189 4.340 0.000 0.000 0.206 57 L C 1.558 178.439 176.870 0.018 0.000 1.074 57 L CA 1.853 56.718 54.840 0.042 0.000 0.745 57 L CB -0.480 41.599 42.059 0.034 0.000 0.898 57 L HN -0.076 nan 8.230 nan 0.000 0.433 58 D N -0.381 120.026 120.400 0.012 0.000 2.144 58 D HA -0.236 4.404 4.640 0.000 0.000 0.199 58 D C 2.086 178.391 176.300 0.008 0.000 0.984 58 D CA 1.354 55.358 54.000 0.006 0.000 0.834 58 D CB -0.034 40.767 40.800 0.003 0.000 0.955 58 D HN 0.416 nan 8.370 nan 0.000 0.465 59 K N 0.830 121.239 120.400 0.015 0.000 2.026 59 K HA -0.089 4.232 4.320 0.000 0.000 0.208 59 K C 2.042 178.652 176.600 0.017 0.000 1.048 59 K CA 1.325 57.623 56.287 0.017 0.000 0.929 59 K CB -0.029 32.486 32.500 0.025 0.000 0.713 59 K HN 0.009 nan 8.250 nan 0.000 0.439 60 A N 1.141 123.974 122.820 0.022 0.000 1.898 60 A HA -0.102 4.218 4.320 0.000 0.000 0.216 60 A C 2.021 179.592 177.584 -0.021 0.000 1.181 60 A CA 1.257 53.296 52.037 0.003 0.000 0.620 60 A CB -0.376 18.616 19.000 -0.013 0.000 0.819 60 A HN 0.317 nan 8.150 nan 0.000 0.442 61 I N -1.292 119.266 120.570 -0.019 0.000 2.584 61 I HA 0.066 4.236 4.170 0.000 0.000 0.255 61 I C 1.716 177.830 176.117 -0.006 0.000 1.145 61 I CA 1.465 62.755 61.300 -0.017 0.000 1.462 61 I CB -1.467 36.525 38.000 -0.013 0.000 1.102 61 I HN 0.541 nan 8.210 nan 0.000 0.433 62 G N 1.870 110.670 108.800 -0.001 0.000 2.248 62 G HA2 0.048 4.008 3.960 0.000 0.000 0.252 62 G HA3 0.048 4.008 3.960 0.000 0.000 0.252 62 G C 0.185 175.086 174.900 0.001 0.000 1.085 62 G CA 0.340 45.441 45.100 0.001 0.000 0.845 62 G HN 0.863 nan 8.290 nan 0.000 0.494 63 A N -1.126 121.695 122.820 0.001 0.000 2.544 63 A HA 0.720 5.041 4.320 0.000 0.000 0.291 63 A C -0.568 177.017 177.584 0.001 0.000 1.055 63 A CA -0.485 51.553 52.037 0.001 0.000 0.651 63 A CB 0.289 19.290 19.000 0.001 0.000 1.296 63 A HN 0.629 nan 8.150 nan 0.000 0.431 64 N N 1.323 120.023 118.700 0.000 0.000 2.448 64 N HA 0.330 5.070 4.740 0.000 0.000 0.250 64 N C 1.206 176.716 175.510 0.000 0.000 1.136 64 N CA 0.781 53.831 53.050 -0.001 0.000 0.953 64 N CB 0.957 39.443 38.487 -0.001 0.000 1.251 64 N HN 0.714 nan 8.380 nan 0.000 0.502 65 T N -0.566 113.989 114.554 0.001 0.000 3.044 65 T HA 0.014 4.364 4.350 0.000 0.000 0.255 65 T C 0.970 175.671 174.700 0.003 0.000 1.073 65 T CA 0.209 62.311 62.100 0.003 0.000 1.125 65 T CB -0.116 68.756 68.868 0.006 0.000 0.908 65 T HN 0.475 nan 8.240 nan 0.000 0.480 66 N N 0.840 119.539 118.700 -0.002 0.000 2.782 66 N HA -0.153 4.587 4.740 0.000 0.000 0.251 66 N C 0.887 176.394 175.510 -0.005 0.000 1.101 66 N CA 1.562 54.609 53.050 -0.006 0.000 0.764 66 N CB -1.596 36.889 38.487 -0.003 0.000 1.122 66 N HN 1.294 nan 8.380 nan 0.000 0.561 67 G N -2.672 106.126 108.800 -0.002 0.000 2.132 67 G HA2 -0.145 3.815 3.960 0.000 0.000 0.234 67 G HA3 -0.145 3.815 3.960 0.000 0.000 0.234 67 G C -0.240 174.675 174.900 0.025 0.000 0.989 67 G CA 0.217 45.320 45.100 0.005 0.000 0.676 67 G HN 1.043 nan 8.290 nan 0.000 0.522 68 V N 1.613 121.541 119.914 0.023 0.000 2.686 68 V HA 0.776 4.896 4.120 0.000 0.000 0.306 68 V C 0.368 176.477 176.094 0.025 0.000 1.065 68 V CA -0.438 61.880 62.300 0.029 0.000 0.894 68 V CB 1.920 33.757 31.823 0.023 0.000 1.004 68 V HN 0.758 nan 8.190 nan 0.000 0.424 69 I N 0.995 121.584 120.570 0.031 0.000 3.108 69 I HA 0.903 5.073 4.170 0.000 0.000 0.312 69 I C 0.205 176.336 176.117 0.023 0.000 1.095 69 I CA -0.674 60.641 61.300 0.024 0.000 1.000 69 I CB 2.566 40.581 38.000 0.025 0.000 1.229 69 I HN 0.642 nan 8.210 nan 0.000 0.454 70 T N -1.318 113.247 114.554 0.018 0.000 2.912 70 T HA 0.304 4.654 4.350 0.000 0.000 0.280 70 T C 0.778 175.490 174.700 0.020 0.000 0.989 70 T CA -0.533 61.577 62.100 0.016 0.000 0.995 70 T CB 1.875 70.750 68.868 0.012 0.000 1.077 70 T HN 0.905 nan 8.240 nan 0.000 0.531 71 K N 0.143 120.552 120.400 0.016 0.000 2.063 71 K HA -0.177 4.143 4.320 0.000 0.000 0.208 71 K C 1.469 178.085 176.600 0.026 0.000 1.048 71 K CA 1.851 58.149 56.287 0.017 0.000 0.928 71 K CB -0.344 32.162 32.500 0.009 0.000 0.713 71 K HN 0.609 nan 8.250 nan 0.000 0.442 72 D N 0.881 121.294 120.400 0.021 0.000 2.117 72 D HA -0.161 4.480 4.640 0.000 0.000 0.197 72 D C 1.722 178.042 176.300 0.033 0.000 0.987 72 D CA 1.297 55.312 54.000 0.025 0.000 0.829 72 D CB -0.048 40.761 40.800 0.015 0.000 0.961 72 D HN 0.451 nan 8.370 nan 0.000 0.460 73 E N 0.816 121.032 120.200 0.026 0.000 2.106 73 E HA -0.075 4.275 4.350 0.000 0.000 0.192 73 E C 2.164 178.786 176.600 0.036 0.000 0.984 73 E CA 0.801 57.214 56.400 0.023 0.000 0.806 73 E CB -0.023 29.684 29.700 0.012 0.000 0.750 73 E HN 0.172 nan 8.360 nan 0.000 0.458 74 A N 1.815 124.663 122.820 0.047 0.000 1.902 74 A HA -0.245 4.076 4.320 0.000 0.000 0.217 74 A C 1.936 179.598 177.584 0.129 0.000 1.181 74 A CA 1.510 53.587 52.037 0.068 0.000 0.623 74 A CB -0.417 18.612 19.000 0.050 0.000 0.818 74 A HN 0.170 nan 8.150 nan 0.000 0.443 75 E N -0.521 119.759 120.200 0.132 0.000 2.204 75 E HA -0.173 4.177 4.350 0.000 0.000 0.194 75 E C 2.022 178.753 176.600 0.218 0.000 0.989 75 E CA 1.125 57.659 56.400 0.224 0.000 0.824 75 E CB -0.114 29.676 29.700 0.150 0.000 0.756 75 E HN 0.675 nan 8.360 nan 0.000 0.477 76 K N 1.242 121.717 120.400 0.125 0.000 2.025 76 K HA -0.114 4.206 4.320 0.000 0.000 0.207 76 K C 2.136 178.802 176.600 0.110 0.000 1.049 76 K CA 0.836 57.178 56.287 0.091 0.000 0.933 76 K CB 0.001 32.528 32.500 0.044 0.000 0.714 76 K HN 0.075 nan 8.250 nan 0.000 0.438 77 L N 0.295 121.571 121.223 0.088 0.000 2.083 77 L HA -0.165 4.175 4.340 0.000 0.000 0.209 77 L C 2.449 179.472 176.870 0.255 0.000 1.083 77 L CA 0.812 55.683 54.840 0.052 0.000 0.752 77 L CB -0.491 41.475 42.059 -0.154 0.000 0.899 77 L HN 0.211 nan 8.230 nan 0.000 0.433 78 F N 1.566 121.612 119.950 0.159 0.000 2.102 78 F HA -0.203 4.324 4.527 0.000 0.000 0.298 78 F C 2.440 178.417 175.800 0.294 0.000 1.105 78 F CA 1.431 59.589 58.000 0.263 0.000 1.239 78 F CB -0.520 38.620 39.000 0.234 0.000 0.991 78 F HN 0.111 nan 8.300 nan 0.000 0.474 79 N N 0.504 119.346 118.700 0.235 0.000 2.104 79 N HA -0.203 4.537 4.740 0.000 0.000 0.190 79 N C 1.879 177.457 175.510 0.113 0.000 1.024 79 N CA 1.632 54.791 53.050 0.181 0.000 0.853 79 N CB -0.581 37.992 38.487 0.142 0.000 1.008 79 N HN 0.519 nan 8.380 nan 0.000 0.424 80 Q N 0.307 120.176 119.800 0.115 0.000 2.084 80 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 80 Q C 1.040 177.091 176.000 0.084 0.000 0.978 80 Q CA 1.126 56.980 55.803 0.086 0.000 0.844 80 Q CB 0.012 28.796 28.738 0.077 0.000 0.898 80 Q HN 0.355 nan 8.270 nan 0.000 0.426 81 D N -0.229 120.258 120.400 0.145 0.000 2.183 81 D HA -0.092 4.548 4.640 0.000 0.000 0.203 81 D C 1.944 178.314 176.300 0.118 0.000 0.969 81 D CA 0.701 54.772 54.000 0.119 0.000 0.842 81 D CB -0.019 40.899 40.800 0.196 0.000 0.957 81 D HN 0.046 nan 8.370 nan 0.000 0.484 82 V N 1.039 120.997 119.914 0.073 0.000 2.358 82 V HA -0.224 3.896 4.120 0.000 0.000 0.246 82 V C 2.114 178.162 176.094 -0.076 0.000 1.047 82 V CA 1.758 63.997 62.300 -0.102 0.000 1.035 82 V CB -0.416 30.999 31.823 -0.681 0.000 0.658 82 V HN 0.070 nan 8.190 nan 0.000 0.452 83 D N 0.198 120.577 120.400 -0.036 0.000 2.117 83 D HA -0.156 4.484 4.640 0.000 0.000 0.197 83 D C 2.127 178.412 176.300 -0.024 0.000 0.987 83 D CA 1.507 55.499 54.000 -0.013 0.000 0.829 83 D CB -0.152 40.660 40.800 0.021 0.000 0.961 83 D HN 0.371 nan 8.370 nan 0.000 0.460 84 A N 0.342 123.151 122.820 -0.018 0.000 1.933 84 A HA -0.004 4.316 4.320 0.000 0.000 0.218 84 A C 2.332 179.881 177.584 -0.057 0.000 1.175 84 A CA 2.151 54.167 52.037 -0.035 0.000 0.628 84 A CB -0.998 17.980 19.000 -0.036 0.000 0.814 84 A HN 0.320 nan 8.150 nan 0.000 0.444 85 A N -0.557 122.233 122.820 -0.049 0.000 1.898 85 A HA 0.019 4.340 4.320 0.000 0.000 0.216 85 A C 2.237 179.767 177.584 -0.091 0.000 1.181 85 A CA 1.764 53.771 52.037 -0.051 0.000 0.620 85 A CB -0.932 18.091 19.000 0.039 0.000 0.819 85 A HN 0.384 nan 8.150 nan 0.000 0.442 86 V N 0.143 119.997 119.914 -0.100 0.000 2.261 86 V HA -0.286 3.834 4.120 0.000 0.000 0.246 86 V C 2.619 178.607 176.094 -0.178 0.000 1.047 86 V CA 2.284 64.482 62.300 -0.171 0.000 1.015 86 V CB -0.890 30.863 31.823 -0.115 0.000 0.642 86 V HN 0.526 nan 8.190 nan 0.000 0.446 87 R N 0.237 120.672 120.500 -0.107 0.000 2.105 87 R HA -0.133 4.208 4.340 0.000 0.000 0.239 87 R C 2.475 178.718 176.300 -0.095 0.000 1.135 87 R CA 1.490 57.537 56.100 -0.087 0.000 0.967 87 R CB -0.890 29.379 30.300 -0.052 0.000 0.861 87 R HN 0.611 nan 8.270 nan 0.000 0.442 88 G N 1.306 110.049 108.800 -0.094 0.000 2.440 88 G HA2 -0.234 3.727 3.960 0.000 0.000 0.218 88 G HA3 -0.234 3.727 3.960 0.000 0.000 0.218 88 G C 1.452 176.290 174.900 -0.104 0.000 1.154 88 G CA 0.667 45.715 45.100 -0.086 0.000 0.767 88 G HN 0.166 nan 8.290 nan 0.000 0.552 89 I N 0.439 120.916 120.570 -0.156 0.000 2.142 89 I HA -0.147 4.023 4.170 0.000 0.000 0.240 89 I C 2.713 178.726 176.117 -0.173 0.000 1.078 89 I CA 0.820 62.004 61.300 -0.193 0.000 1.343 89 I CB -0.306 37.474 38.000 -0.368 0.000 1.046 89 I HN 0.117 nan 8.210 nan 0.000 0.405 90 L N 0.199 121.301 121.223 -0.202 0.000 2.127 90 L HA -0.190 4.150 4.340 0.000 0.000 0.211 90 L C 2.487 179.318 176.870 -0.064 0.000 1.089 90 L CA 1.361 56.127 54.840 -0.124 0.000 0.757 90 L CB -0.572 41.421 42.059 -0.111 0.000 0.899 90 L HN 0.225 nan 8.230 nan 0.000 0.434 91 R N -0.646 119.816 120.500 -0.063 0.000 2.276 91 R HA 0.041 4.381 4.340 0.000 0.000 0.196 91 R C 0.743 177.024 176.300 -0.031 0.000 0.961 91 R CA -0.107 55.970 56.100 -0.039 0.000 1.024 91 R CB -0.093 30.185 30.300 -0.037 0.000 0.940 91 R HN 0.258 nan 8.270 nan 0.000 0.480 92 N N 0.706 119.383 118.700 -0.038 0.000 2.434 92 N HA 0.092 4.832 4.740 0.000 0.000 0.272 92 N C 0.419 175.921 175.510 -0.012 0.000 1.040 92 N CA 0.059 53.094 53.050 -0.025 0.000 0.956 92 N CB 1.709 40.179 38.487 -0.029 0.000 1.108 92 N HN 0.020 nan 8.380 nan 0.000 0.481 93 A N 4.444 127.261 122.820 -0.005 0.000 2.070 93 A HA -0.117 4.204 4.320 0.000 0.000 0.220 93 A C 1.867 179.456 177.584 0.008 0.000 1.159 93 A CA 1.348 53.386 52.037 0.002 0.000 0.656 93 A CB -0.011 18.990 19.000 0.002 0.000 0.800 93 A HN 0.783 nan 8.150 nan 0.000 0.453 94 K N -0.881 119.524 120.400 0.008 0.000 2.242 94 K HA 0.258 4.579 4.320 0.000 0.000 0.200 94 K C 1.608 178.222 176.600 0.022 0.000 1.050 94 K CA 0.512 56.808 56.287 0.015 0.000 0.981 94 K CB -0.051 32.459 32.500 0.015 0.000 0.795 94 K HN 0.425 nan 8.250 nan 0.000 0.477 95 L N 0.816 122.049 121.223 0.016 0.000 2.127 95 L HA -0.007 4.334 4.340 0.000 0.000 0.203 95 L C 2.466 179.371 176.870 0.059 0.000 1.080 95 L CA 0.773 55.630 54.840 0.028 0.000 0.768 95 L CB -0.300 41.756 42.059 -0.006 0.000 0.924 95 L HN 0.073 nan 8.230 nan 0.000 0.444 96 K N 0.778 121.198 120.400 0.034 0.000 2.059 96 K HA -0.207 4.114 4.320 0.000 0.000 0.212 96 K C -0.494 176.176 176.600 0.116 0.000 1.050 96 K CA 1.936 58.262 56.287 0.065 0.000 0.927 96 K CB -0.843 31.676 32.500 0.031 0.000 0.714 96 K HN 0.137 nan 8.250 nan 0.000 0.447 97 P HA -0.163 nan 4.420 nan 0.000 0.215 97 P C 1.389 178.739 177.300 0.084 0.000 1.153 97 P CA 1.178 64.319 63.100 0.068 0.000 0.853 97 P CB 0.055 31.780 31.700 0.041 0.000 0.788 98 V N -1.446 118.523 119.914 0.092 0.000 2.307 98 V HA -0.269 3.851 4.120 0.000 0.000 0.245 98 V C 2.324 178.506 176.094 0.145 0.000 1.045 98 V CA 1.735 64.094 62.300 0.098 0.000 1.024 98 V CB -1.504 30.368 31.823 0.082 0.000 0.651 98 V HN 0.017 nan 8.190 nan 0.000 0.449 99 Y N 1.671 121.999 120.300 0.046 0.000 2.114 99 Y HA -0.298 4.252 4.550 0.000 0.000 0.282 99 Y C 2.404 178.334 175.900 0.049 0.000 1.165 99 Y CA 2.225 60.356 58.100 0.051 0.000 1.148 99 Y CB -0.390 38.090 38.460 0.033 0.000 0.972 99 Y HN 0.324 nan 8.280 nan 0.000 0.504 100 D N -0.952 119.542 120.400 0.157 0.000 2.264 100 D HA -0.139 4.501 4.640 0.000 0.000 0.208 100 D C 2.300 178.604 176.300 0.006 0.000 0.966 100 D CA 1.470 55.506 54.000 0.060 0.000 0.864 100 D CB -0.386 40.474 40.800 0.100 0.000 0.933 100 D HN 0.496 nan 8.370 nan 0.000 0.499 101 S N -0.533 115.184 115.700 0.029 0.000 2.527 101 S HA 0.041 4.512 4.470 0.000 0.000 0.222 101 S C 0.971 175.600 174.600 0.048 0.000 0.985 101 S CA -0.210 58.011 58.200 0.036 0.000 0.921 101 S CB -0.072 63.155 63.200 0.046 0.000 0.772 101 S HN 0.068 nan 8.310 nan 0.000 0.529 102 L N 2.967 124.196 121.223 0.010 0.000 2.379 102 L HA 0.401 4.741 4.340 0.000 0.000 0.269 102 L C 0.413 177.241 176.870 -0.071 0.000 1.084 102 L CA -1.012 53.838 54.840 0.017 0.000 0.802 102 L CB 0.569 42.630 42.059 0.004 0.000 1.175 102 L HN 0.354 nan 8.230 nan 0.000 0.448 103 D N 1.194 121.558 120.400 -0.059 0.000 2.377 103 D HA 0.083 4.723 4.640 0.000 0.000 0.245 103 D C 0.784 176.989 176.300 -0.159 0.000 1.196 103 D CA -0.183 53.759 54.000 -0.096 0.000 0.962 103 D CB 1.333 42.072 40.800 -0.101 0.000 1.127 103 D HN 0.572 nan 8.370 nan 0.000 0.471 104 A N 0.740 123.479 122.820 -0.135 0.000 1.940 104 A HA -0.124 4.196 4.320 0.000 0.000 0.219 104 A C 2.350 179.833 177.584 -0.168 0.000 1.176 104 A CA 1.520 53.483 52.037 -0.124 0.000 0.631 104 A CB -0.877 18.100 19.000 -0.039 0.000 0.814 104 A HN 0.440 nan 8.150 nan 0.000 0.446 105 V N -0.142 119.607 119.914 -0.275 0.000 2.307 105 V HA -0.240 3.880 4.120 0.000 0.000 0.245 105 V C 2.575 178.330 176.094 -0.564 0.000 1.045 105 V CA 2.185 64.142 62.300 -0.571 0.000 1.024 105 V CB -0.784 30.576 31.823 -0.773 0.000 0.651 105 V HN 0.525 nan 8.190 nan 0.000 0.449 106 R N -0.470 119.782 120.500 -0.413 0.000 2.189 106 R HA -0.032 4.308 4.340 0.000 0.000 0.218 106 R C 2.497 178.676 176.300 -0.201 0.000 1.074 106 R CA 0.794 56.689 56.100 -0.342 0.000 0.991 106 R CB -0.251 29.949 30.300 -0.167 0.000 0.883 106 R HN 0.468 nan 8.270 nan 0.000 0.457 107 R N 0.331 120.713 120.500 -0.196 0.000 2.096 107 R HA -0.064 4.276 4.340 0.000 0.000 0.235 107 R C 2.271 178.566 176.300 -0.009 0.000 1.127 107 R CA 1.364 57.367 56.100 -0.163 0.000 0.968 107 R CB -0.246 29.803 30.300 -0.418 0.000 0.861 107 R HN 0.176 nan 8.270 nan 0.000 0.440 108 A N 1.030 123.796 122.820 -0.091 0.000 1.933 108 A HA -0.108 4.213 4.320 0.000 0.000 0.218 108 A C 2.325 179.837 177.584 -0.120 0.000 1.175 108 A CA 1.629 53.645 52.037 -0.035 0.000 0.628 108 A CB -0.550 18.500 19.000 0.083 0.000 0.814 108 A HN 0.401 nan 8.150 nan 0.000 0.444 109 A N -0.576 122.047 122.820 -0.329 0.000 1.933 109 A HA -0.030 4.290 4.320 0.000 0.000 0.218 109 A C 2.123 179.563 177.584 -0.239 0.000 1.175 109 A CA 1.701 53.431 52.037 -0.512 0.000 0.628 109 A CB -0.548 17.630 19.000 -1.370 0.000 0.814 109 A HN 0.643 nan 8.150 nan 0.000 0.444 110 L N -0.034 121.191 121.223 0.004 0.000 2.056 110 L HA -0.042 4.298 4.340 0.000 0.000 0.207 110 L C 2.174 179.105 176.870 0.102 0.000 1.078 110 L CA 1.564 56.546 54.840 0.236 0.000 0.749 110 L CB -0.308 41.957 42.059 0.345 0.000 0.901 110 L HN 0.430 nan 8.230 nan 0.000 0.433 111 I N -0.340 120.286 120.570 0.093 0.000 2.394 111 I HA -0.263 3.907 4.170 0.000 0.000 0.251 111 I C 2.266 178.413 176.117 0.049 0.000 1.136 111 I CA 1.114 62.447 61.300 0.055 0.000 1.425 111 I CB -0.688 37.340 38.000 0.047 0.000 1.079 111 I HN 0.459 nan 8.210 nan 0.000 0.425 112 N N 1.751 120.460 118.700 0.015 0.000 2.069 112 N HA -0.193 4.547 4.740 0.000 0.000 0.191 112 N C 1.963 177.518 175.510 0.075 0.000 1.031 112 N CA 1.738 54.807 53.050 0.032 0.000 0.852 112 N CB -0.103 38.395 38.487 0.019 0.000 1.018 112 N HN 0.268 nan 8.380 nan 0.000 0.423 113 M N 0.006 119.600 119.600 -0.009 0.000 2.117 113 M HA -0.135 4.345 4.480 0.000 0.000 0.262 113 M C 2.217 178.438 176.300 -0.131 0.000 1.065 113 M CA 1.158 56.353 55.300 -0.175 0.000 1.114 113 M CB -0.168 32.213 32.600 -0.364 0.000 1.361 113 M HN -0.043 nan 8.290 nan 0.000 0.408 114 V N -0.299 119.579 119.914 -0.060 0.000 2.427 114 V HA -0.252 3.868 4.120 0.000 0.000 0.248 114 V C 2.079 178.176 176.094 0.005 0.000 1.051 114 V CA 1.641 63.911 62.300 -0.050 0.000 1.048 114 V CB -0.767 31.029 31.823 -0.044 0.000 0.666 114 V HN 0.369 nan 8.190 nan 0.000 0.456 115 F N 0.811 120.719 119.950 -0.069 0.000 2.134 115 F HA -0.218 4.310 4.527 0.000 0.000 0.299 115 F C 2.536 178.319 175.800 -0.029 0.000 1.097 115 F CA 2.352 60.330 58.000 -0.036 0.000 1.264 115 F CB -0.172 38.827 39.000 -0.003 0.000 1.001 115 F HN 0.157 nan 8.300 nan 0.000 0.479 116 Q N -0.336 119.615 119.800 0.253 0.000 2.062 116 Q HA -0.116 4.224 4.340 0.000 0.000 0.196 116 Q C 1.777 177.771 176.000 -0.011 0.000 0.967 116 Q CA 1.600 57.498 55.803 0.158 0.000 0.832 116 Q CB -0.024 28.834 28.738 0.199 0.000 0.899 116 Q HN 0.484 nan 8.270 nan 0.000 0.442 117 M N -0.431 119.129 119.600 -0.066 0.000 2.337 117 M HA 0.281 4.761 4.480 0.000 0.000 0.256 117 M C 0.327 176.567 176.300 -0.099 0.000 1.075 117 M CA 0.407 55.651 55.300 -0.093 0.000 1.024 117 M CB 1.641 34.172 32.600 -0.116 0.000 1.429 117 M HN 0.291 nan 8.290 nan 0.000 0.497 118 G N 1.500 110.234 108.800 -0.110 0.000 2.716 118 G HA2 -0.205 3.756 3.960 0.000 0.000 0.686 118 G HA3 -0.205 3.756 3.960 0.000 0.000 0.686 118 G C 0.115 174.969 174.900 -0.077 0.000 1.337 118 G CA -0.033 45.005 45.100 -0.103 0.000 0.829 118 G HN 0.472 nan 8.290 nan 0.000 0.599 119 E N -0.200 119.958 120.200 -0.071 0.000 2.068 119 E HA -0.239 4.111 4.350 0.000 0.000 0.207 119 E C 2.530 179.110 176.600 -0.033 0.000 1.032 119 E CA 2.624 58.991 56.400 -0.055 0.000 0.839 119 E CB -0.322 29.346 29.700 -0.053 0.000 0.758 119 E HN 0.671 nan 8.360 nan 0.000 0.457 120 T N -0.091 114.449 114.554 -0.024 0.000 2.665 120 T HA -0.167 4.184 4.350 0.000 0.000 0.268 120 T C 1.675 176.386 174.700 0.020 0.000 1.035 120 T CA 1.422 63.520 62.100 -0.003 0.000 1.151 120 T CB -0.843 68.023 68.868 -0.004 0.000 0.862 120 T HN 0.476 nan 8.240 nan 0.000 0.438 121 G N 1.139 109.949 108.800 0.017 0.000 2.480 121 G HA2 -0.209 3.751 3.960 0.000 0.000 0.216 121 G HA3 -0.209 3.751 3.960 0.000 0.000 0.216 121 G C 1.721 176.702 174.900 0.135 0.000 1.200 121 G CA 1.151 46.291 45.100 0.066 0.000 0.782 121 G HN 0.449 nan 8.290 nan 0.000 0.554 122 V N 1.734 121.659 119.914 0.017 0.000 2.343 122 V HA -0.121 3.999 4.120 0.000 0.000 0.247 122 V C 3.298 179.443 176.094 0.086 0.000 1.051 122 V CA 1.855 64.123 62.300 -0.053 0.000 1.036 122 V CB -0.970 30.741 31.823 -0.188 0.000 0.654 122 V HN 0.482 nan 8.190 nan 0.000 0.451 123 A N 0.560 123.412 122.820 0.054 0.000 2.186 123 A HA -0.057 4.263 4.320 0.000 0.000 0.219 123 A C 2.195 179.835 177.584 0.093 0.000 1.159 123 A CA 1.562 53.633 52.037 0.056 0.000 0.680 123 A CB -0.818 18.196 19.000 0.023 0.000 0.787 123 A HN 0.575 nan 8.150 nan 0.000 0.467 124 G N -2.132 106.757 108.800 0.148 0.000 2.880 124 G HA2 0.182 4.143 3.960 0.000 0.000 0.209 124 G HA3 0.182 4.143 3.960 0.000 0.000 0.209 124 G C 0.327 175.271 174.900 0.074 0.000 1.157 124 G CA -0.132 45.024 45.100 0.094 0.000 0.779 124 G HN 0.368 nan 8.290 nan 0.000 0.539 125 F N 2.487 122.415 119.950 -0.037 0.000 2.783 125 F HA 0.212 4.739 4.527 0.001 0.000 0.338 125 F C 2.035 177.814 175.800 -0.035 0.000 1.178 125 F CA -0.355 57.624 58.000 -0.035 0.000 1.343 125 F CB -0.587 38.378 39.000 -0.058 0.000 1.496 125 F HN -0.065 nan 8.300 nan 0.000 0.583 126 T N -0.524 114.069 114.554 0.066 0.000 2.620 126 T HA -0.292 4.059 4.350 0.000 0.000 0.267 126 T C 2.057 176.772 174.700 0.025 0.000 1.044 126 T CA 1.958 64.078 62.100 0.033 0.000 1.161 126 T CB -0.101 68.767 68.868 0.001 0.000 0.862 126 T HN 0.367 nan 8.240 nan 0.000 0.438 127 N N 0.727 119.434 118.700 0.011 0.000 2.142 127 N HA -0.009 4.731 4.740 0.000 0.000 0.186 127 N C 2.253 177.775 175.510 0.019 0.000 1.023 127 N CA 0.999 54.051 53.050 0.004 0.000 0.852 127 N CB -0.464 38.017 38.487 -0.010 0.000 0.998 127 N HN 0.291 nan 8.380 nan 0.000 0.424 128 S N 1.416 117.155 115.700 0.066 0.000 2.356 128 S HA 0.033 4.503 4.470 0.000 0.000 0.223 128 S C 2.177 176.772 174.600 -0.008 0.000 1.032 128 S CA 0.605 58.843 58.200 0.062 0.000 1.005 128 S CB -0.247 63.064 63.200 0.185 0.000 0.867 128 S HN 0.233 nan 8.310 nan 0.000 0.449 129 L N 1.021 122.252 121.223 0.014 0.000 2.079 129 L HA -0.120 4.221 4.340 0.000 0.000 0.210 129 L C 2.742 179.597 176.870 -0.025 0.000 1.081 129 L CA 1.289 56.118 54.840 -0.018 0.000 0.752 129 L CB -0.439 41.630 42.059 0.017 0.000 0.896 129 L HN 0.260 nan 8.230 nan 0.000 0.433 130 R N 0.240 120.729 120.500 -0.019 0.000 2.075 130 R HA -0.147 4.194 4.340 0.000 0.000 0.232 130 R C 2.343 178.605 176.300 -0.064 0.000 1.126 130 R CA 1.409 57.488 56.100 -0.034 0.000 0.963 130 R CB -0.125 30.158 30.300 -0.028 0.000 0.858 130 R HN 0.282 nan 8.270 nan 0.000 0.435 131 M N 0.442 120.002 119.600 -0.065 0.000 2.159 131 M HA -0.173 4.307 4.480 0.000 0.000 0.263 131 M C 2.220 178.426 176.300 -0.156 0.000 1.063 131 M CA 1.530 56.770 55.300 -0.101 0.000 1.110 131 M CB -0.162 32.400 32.600 -0.065 0.000 1.374 131 M HN 0.194 nan 8.290 nan 0.000 0.411 132 L N -0.373 120.790 121.223 -0.100 0.000 2.046 132 L HA -0.235 4.105 4.340 0.000 0.000 0.208 132 L C 2.620 179.439 176.870 -0.084 0.000 1.077 132 L CA 1.441 56.260 54.840 -0.037 0.000 0.747 132 L CB -0.648 41.391 42.059 -0.033 0.000 0.896 132 L HN 0.379 nan 8.230 nan 0.000 0.432 133 Q N -0.010 119.751 119.800 -0.066 0.000 2.226 133 Q HA -0.227 4.113 4.340 0.000 0.000 0.204 133 Q C 1.960 177.885 176.000 -0.126 0.000 0.975 133 Q CA 1.363 57.134 55.803 -0.053 0.000 0.866 133 Q CB 0.104 28.825 28.738 -0.028 0.000 0.915 133 Q HN 0.503 nan 8.270 nan 0.000 0.440 134 Q N -0.168 119.519 119.800 -0.187 0.000 2.403 134 Q HA 0.044 4.385 4.340 0.000 0.000 0.203 134 Q C -0.489 175.274 176.000 -0.395 0.000 0.932 134 Q CA 0.128 55.798 55.803 -0.221 0.000 0.945 134 Q CB 0.465 29.098 28.738 -0.175 0.000 1.045 134 Q HN 0.230 nan 8.270 nan 0.000 0.511 135 K N 0.408 120.415 120.400 -0.655 0.000 3.071 135 K HA -0.209 4.111 4.320 0.000 0.000 0.265 135 K C -0.599 175.166 176.600 -1.390 0.000 1.060 135 K CA 0.528 55.947 56.287 -1.448 0.000 0.767 135 K CB -1.151 30.829 32.500 -0.868 0.000 1.241 135 K HN 0.240 nan 8.250 nan 0.000 0.486 136 R N 0.264 120.281 120.500 -0.805 0.000 3.956 136 R HA 0.086 4.426 4.340 0.000 0.000 0.237 136 R C 0.767 176.927 176.300 -0.232 0.000 1.552 136 R CA -0.331 55.510 56.100 -0.433 0.000 1.529 136 R CB -0.177 29.985 30.300 -0.229 0.000 1.376 136 R HN 0.301 nan 8.270 nan 0.000 0.733 137 W N 0.718 122.019 121.300 0.002 0.000 2.301 137 W HA -0.286 4.374 4.660 0.000 0.000 0.325 137 W C 1.403 177.936 176.519 0.023 0.000 1.250 137 W CA 0.489 57.845 57.345 0.019 0.000 1.261 137 W CB -0.119 29.361 29.460 0.034 0.000 1.157 137 W HN 0.348 nan 8.180 nan 0.000 0.473 138 D N 0.138 120.681 120.400 0.238 0.000 2.144 138 D HA -0.149 4.492 4.640 0.000 0.000 0.199 138 D C 1.756 178.108 176.300 0.088 0.000 0.984 138 D CA 1.628 55.713 54.000 0.142 0.000 0.834 138 D CB -0.498 40.361 40.800 0.099 0.000 0.955 138 D HN 0.269 nan 8.370 nan 0.000 0.465 139 E N 0.790 121.021 120.200 0.051 0.000 2.106 139 E HA -0.036 4.314 4.350 0.000 0.000 0.192 139 E C 2.069 178.691 176.600 0.036 0.000 0.984 139 E CA 1.051 57.464 56.400 0.022 0.000 0.806 139 E CB -0.207 29.486 29.700 -0.013 0.000 0.750 139 E HN 0.217 nan 8.360 nan 0.000 0.458 140 A N 1.148 124.001 122.820 0.054 0.000 1.902 140 A HA -0.104 4.216 4.320 0.000 0.000 0.217 140 A C 2.369 180.010 177.584 0.094 0.000 1.181 140 A CA 1.748 53.819 52.037 0.058 0.000 0.623 140 A CB -0.850 18.187 19.000 0.062 0.000 0.818 140 A HN 0.291 nan 8.150 nan 0.000 0.443 141 A N -0.485 122.413 122.820 0.130 0.000 1.883 141 A HA -0.049 4.271 4.320 0.000 0.000 0.217 141 A C 2.235 179.862 177.584 0.073 0.000 1.186 141 A CA 1.922 54.042 52.037 0.137 0.000 0.624 141 A CB -1.039 18.045 19.000 0.140 0.000 0.822 141 A HN 0.422 nan 8.150 nan 0.000 0.444 142 V N 1.138 121.077 119.914 0.041 0.000 2.343 142 V HA -0.264 3.856 4.120 0.000 0.000 0.247 142 V C 2.493 178.583 176.094 -0.007 0.000 1.051 142 V CA 2.152 64.449 62.300 -0.005 0.000 1.036 142 V CB -0.956 30.865 31.823 -0.002 0.000 0.654 142 V HN 0.741 nan 8.190 nan 0.000 0.451 143 N N 0.190 118.908 118.700 0.030 0.000 2.142 143 N HA -0.106 4.634 4.740 0.000 0.000 0.186 143 N C 1.898 177.475 175.510 0.111 0.000 1.023 143 N CA 1.271 54.349 53.050 0.046 0.000 0.852 143 N CB -0.038 38.477 38.487 0.047 0.000 0.998 143 N HN 0.423 nan 8.380 nan 0.000 0.424 144 L N 0.893 122.225 121.223 0.181 0.000 2.127 144 L HA -0.122 4.218 4.340 0.000 0.000 0.211 144 L C 2.510 179.582 176.870 0.337 0.000 1.089 144 L CA 1.165 56.229 54.840 0.373 0.000 0.757 144 L CB -0.377 41.934 42.059 0.421 0.000 0.899 144 L HN 0.176 nan 8.230 nan 0.000 0.434 145 A N -0.510 122.315 122.820 0.010 0.000 2.066 145 A HA -0.111 4.209 4.320 0.000 0.000 0.218 145 A C 1.398 178.829 177.584 -0.255 0.000 1.157 145 A CA 0.807 52.566 52.037 -0.463 0.000 0.670 145 A CB -0.250 18.237 19.000 -0.855 0.000 0.804 145 A HN 0.260 nan 8.150 nan 0.000 0.453 146 K N 1.722 122.093 120.400 -0.049 0.000 2.502 146 K HA 0.224 4.544 4.320 0.000 0.000 0.244 146 K C -0.548 176.096 176.600 0.074 0.000 1.249 146 K CA 0.236 56.520 56.287 -0.005 0.000 1.193 146 K CB -0.174 32.316 32.500 -0.016 0.000 1.674 146 K HN 0.531 nan 8.250 nan 0.000 0.302 147 S N -1.270 114.530 115.700 0.167 0.000 2.570 147 S HA 0.288 4.758 4.470 0.000 0.000 0.270 147 S C 0.524 175.287 174.600 0.272 0.000 1.149 147 S CA -1.149 57.192 58.200 0.235 0.000 0.837 147 S CB 1.983 65.469 63.200 0.477 0.000 1.124 147 S HN 0.461 nan 8.310 nan 0.000 0.465 148 R N -0.215 120.428 120.500 0.239 0.000 2.096 148 R HA -0.093 4.248 4.340 0.000 0.000 0.235 148 R C 1.901 178.379 176.300 0.297 0.000 1.127 148 R CA 1.945 58.173 56.100 0.215 0.000 0.968 148 R CB -0.512 29.891 30.300 0.172 0.000 0.861 148 R HN 0.782 nan 8.270 nan 0.000 0.440 149 W N 0.750 122.177 121.300 0.212 0.000 2.301 149 W HA -0.339 4.321 4.660 0.000 0.000 0.325 149 W C 1.856 178.489 176.519 0.190 0.000 1.250 149 W CA 2.062 59.534 57.345 0.212 0.000 1.261 149 W CB -1.198 28.442 29.460 0.300 0.000 1.157 149 W HN 0.193 nan 8.180 nan 0.000 0.473 150 Y N 1.646 121.895 120.300 -0.085 0.000 2.128 150 Y HA -0.326 4.224 4.550 0.000 0.000 0.284 150 Y C 2.320 178.112 175.900 -0.180 0.000 1.154 150 Y CA 2.896 60.784 58.100 -0.355 0.000 1.149 150 Y CB -1.053 37.315 38.460 -0.152 0.000 0.976 150 Y HN 0.073 nan 8.280 nan 0.000 0.505 151 N N -0.583 118.187 118.700 0.117 0.000 2.166 151 N HA -0.195 4.545 4.740 0.000 0.000 0.186 151 N C 1.692 177.178 175.510 -0.039 0.000 1.019 151 N CA 1.528 54.609 53.050 0.052 0.000 0.856 151 N CB -0.138 38.418 38.487 0.116 0.000 0.993 151 N HN 0.378 nan 8.380 nan 0.000 0.426 152 Q N -0.539 119.254 119.800 -0.010 0.000 2.187 152 Q HA 0.037 4.378 4.340 0.000 0.000 0.199 152 Q C 0.458 176.418 176.000 -0.067 0.000 0.957 152 Q CA 1.097 56.896 55.803 -0.007 0.000 0.857 152 Q CB 0.066 28.842 28.738 0.063 0.000 0.929 152 Q HN 0.473 nan 8.270 nan 0.000 0.453 153 T N -2.154 112.304 114.554 -0.160 0.000 3.504 153 T HA 0.265 4.615 4.350 0.000 0.000 0.286 153 T C -2.204 172.244 174.700 -0.419 0.000 1.530 153 T CA -1.462 60.516 62.100 -0.204 0.000 1.652 153 T CB 1.336 70.148 68.868 -0.093 0.000 0.895 153 T HN -0.090 nan 8.240 nan 0.000 0.674 154 P HA -0.124 nan 4.420 nan 0.000 0.215 154 P C 1.139 178.118 177.300 -0.536 0.000 1.153 154 P CA 1.132 63.776 63.100 -0.760 0.000 0.853 154 P CB 0.244 31.576 31.700 -0.614 0.000 0.788 155 N N -0.051 118.460 118.700 -0.315 0.000 2.084 155 N HA -0.140 4.600 4.740 0.000 0.000 0.190 155 N C 2.086 177.477 175.510 -0.199 0.000 1.030 155 N CA 0.999 53.918 53.050 -0.217 0.000 0.849 155 N CB -0.802 37.597 38.487 -0.147 0.000 1.012 155 N HN 0.209 nan 8.380 nan 0.000 0.423 156 R N 0.832 121.226 120.500 -0.176 0.000 2.066 156 R HA 0.027 4.367 4.340 0.000 0.000 0.232 156 R C 2.013 178.251 176.300 -0.103 0.000 1.131 156 R CA 1.302 57.353 56.100 -0.081 0.000 0.955 156 R CB -0.217 30.091 30.300 0.014 0.000 0.851 156 R HN 0.154 nan 8.270 nan 0.000 0.432 157 A N 1.356 123.952 122.820 -0.374 0.000 1.940 157 A HA -0.183 4.137 4.320 0.000 0.000 0.219 157 A C 1.985 179.430 177.584 -0.232 0.000 1.176 157 A CA 1.655 53.290 52.037 -0.669 0.000 0.631 157 A CB -0.340 17.798 19.000 -1.436 0.000 0.814 157 A HN 0.365 nan 8.150 nan 0.000 0.446 158 K N -0.687 119.595 120.400 -0.196 0.000 2.097 158 K HA -0.114 4.206 4.320 0.000 0.000 0.206 158 K C 2.312 178.911 176.600 -0.002 0.000 1.049 158 K CA 1.393 57.668 56.287 -0.020 0.000 0.933 158 K CB -0.173 32.290 32.500 -0.061 0.000 0.717 158 K HN 0.406 nan 8.250 nan 0.000 0.442 159 R N 0.384 120.845 120.500 -0.065 0.000 2.075 159 R HA -0.078 4.262 4.340 0.000 0.000 0.232 159 R C 2.316 178.672 176.300 0.093 0.000 1.126 159 R CA 1.161 57.192 56.100 -0.115 0.000 0.963 159 R CB -0.375 29.682 30.300 -0.404 0.000 0.858 159 R HN 0.013 nan 8.270 nan 0.000 0.435 160 V N 1.470 121.505 119.914 0.201 0.000 2.307 160 V HA -0.227 3.893 4.120 0.000 0.000 0.245 160 V C 2.288 178.527 176.094 0.241 0.000 1.045 160 V CA 1.659 64.113 62.300 0.257 0.000 1.024 160 V CB -0.370 31.736 31.823 0.472 0.000 0.651 160 V HN 0.271 nan 8.190 nan 0.000 0.449 161 I N 0.071 120.846 120.570 0.343 0.000 2.226 161 I HA -0.240 3.930 4.170 0.000 0.000 0.245 161 I C 2.528 178.787 176.117 0.237 0.000 1.100 161 I CA 1.853 63.384 61.300 0.386 0.000 1.374 161 I CB -0.674 37.513 38.000 0.312 0.000 1.057 161 I HN 0.318 nan 8.210 nan 0.000 0.413 162 T N -0.016 114.618 114.554 0.133 0.000 2.788 162 T HA -0.156 4.194 4.350 0.000 0.000 0.268 162 T C 1.869 176.575 174.700 0.009 0.000 1.044 162 T CA 1.915 64.054 62.100 0.065 0.000 1.139 162 T CB -0.320 68.566 68.868 0.030 0.000 0.867 162 T HN 0.383 nan 8.240 nan 0.000 0.454 163 T N 1.522 116.064 114.554 -0.021 0.000 2.821 163 T HA 0.004 4.354 4.350 0.000 0.000 0.267 163 T C 1.517 176.053 174.700 -0.273 0.000 1.046 163 T CA 0.847 62.837 62.100 -0.185 0.000 1.139 163 T CB -0.404 68.317 68.868 -0.245 0.000 0.871 163 T HN 0.266 nan 8.240 nan 0.000 0.454 164 F N 1.523 121.398 119.950 -0.126 0.000 2.186 164 F HA 0.095 4.622 4.527 0.000 0.000 0.299 164 F C 2.514 178.130 175.800 -0.307 0.000 1.090 164 F CA 0.583 58.465 58.000 -0.196 0.000 1.307 164 F CB -0.356 38.649 39.000 0.008 0.000 1.019 164 F HN -0.007 nan 8.300 nan 0.000 0.489 165 R N -0.496 120.037 120.500 0.055 0.000 2.062 165 R HA -0.121 4.219 4.340 0.000 0.000 0.231 165 R C 2.315 178.513 176.300 -0.170 0.000 1.136 165 R CA 2.116 58.227 56.100 0.018 0.000 0.948 165 R CB -0.905 29.447 30.300 0.087 0.000 0.845 165 R HN 0.375 nan 8.270 nan 0.000 0.430 166 T N -3.582 110.870 114.554 -0.170 0.000 3.035 166 T HA 0.111 4.462 4.350 0.000 0.000 0.259 166 T C 1.447 175.971 174.700 -0.293 0.000 1.078 166 T CA 0.763 62.753 62.100 -0.184 0.000 1.132 166 T CB 0.383 69.187 68.868 -0.106 0.000 0.900 166 T HN 0.429 nan 8.240 nan 0.000 0.480 167 G N 1.623 110.185 108.800 -0.396 0.000 2.147 167 G HA2 -0.201 3.759 3.960 0.000 0.000 0.244 167 G HA3 -0.201 3.759 3.960 0.000 0.000 0.244 167 G C 0.234 174.901 174.900 -0.388 0.000 1.005 167 G CA 0.789 45.620 45.100 -0.447 0.000 0.713 167 G HN 1.271 nan 8.290 nan 0.000 0.515 168 T N -4.584 109.765 114.554 -0.342 0.000 2.888 168 T HA 0.593 4.943 4.350 0.000 0.000 0.288 168 T C 0.360 174.886 174.700 -0.288 0.000 1.063 168 T CA -0.501 61.432 62.100 -0.280 0.000 1.010 168 T CB 1.362 70.172 68.868 -0.097 0.000 1.214 168 T HN 0.310 nan 8.240 nan 0.000 0.533 169 W N 0.067 121.363 121.300 -0.006 0.000 3.325 169 W HA 0.281 4.941 4.660 0.000 0.000 0.370 169 W C 0.904 177.475 176.519 0.088 0.000 1.169 169 W CA -0.498 56.877 57.345 0.050 0.000 1.874 169 W CB -0.134 29.339 29.460 0.021 0.000 1.076 169 W HN 0.799 nan 8.180 nan 0.000 0.684 170 D N 0.964 121.487 120.400 0.204 0.000 2.190 170 D HA -0.224 4.416 4.640 0.000 0.000 0.200 170 D C 2.287 178.649 176.300 0.104 0.000 0.992 170 D CA 1.823 55.901 54.000 0.129 0.000 0.854 170 D CB -0.112 40.723 40.800 0.059 0.000 0.936 170 D HN 0.140 nan 8.370 nan 0.000 0.462 171 A N -1.050 121.831 122.820 0.102 0.000 2.168 171 A HA -0.074 4.246 4.320 0.000 0.000 0.215 171 A C 1.057 178.521 177.584 -0.200 0.000 1.152 171 A CA 0.712 52.715 52.037 -0.057 0.000 0.716 171 A CB -0.384 18.546 19.000 -0.118 0.000 0.794 171 A HN 0.324 nan 8.150 nan 0.000 0.465 172 Y N -0.415 119.952 120.300 0.111 0.000 2.481 172 Y HA 0.208 4.758 4.550 0.000 0.000 0.247 172 Y C 0.450 176.374 175.900 0.040 0.000 1.151 172 Y CA -0.294 57.856 58.100 0.085 0.000 1.238 172 Y CB 0.587 39.128 38.460 0.135 0.000 1.179 172 Y HN -0.056 nan 8.280 nan 0.000 0.524 173 K N 1.282 121.776 120.400 0.156 0.000 2.144 173 K HA 0.161 4.482 4.320 0.000 0.000 0.270 173 K C 0.208 176.833 176.600 0.041 0.000 1.005 173 K CA -0.108 56.232 56.287 0.088 0.000 0.932 173 K CB 0.517 33.070 32.500 0.089 0.000 1.021 173 K HN 0.253 nan 8.250 nan 0.000 0.462 174 N N 0.391 119.105 118.700 0.024 0.000 2.818 174 N HA -0.199 4.541 4.740 0.000 0.000 0.250 174 N C -0.559 174.951 175.510 -0.000 0.000 1.108 174 N CA 0.678 53.733 53.050 0.008 0.000 0.745 174 N CB -1.380 37.109 38.487 0.005 0.000 1.104 174 N HN 0.437 nan 8.380 nan 0.000 0.557 175 L N 0.000 121.227 121.223 0.007 0.000 2.949 175 L HA 0.000 4.340 4.340 0.000 0.000 0.249 175 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 175 L CB 0.000 42.060 42.059 0.002 0.000 0.961 175 L HN 0.000 nan 8.230 nan 0.000 0.502