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 1x8u_1_C DATA FIRST_RESID 5 DATA SEQUENCE SDLIPAPPLS KVPLQQNFQD NQFQGKWYVV GLAGNAILRE DKDPQKMYAT DATA SEQUENCE IYELKEDKSY NVTSVLFRKK KcDYWIRTFV PGSQPGEFTL GNIKSYPGLT DATA SEQUENCE SYLVRVVSTN YNQHAMVFFK KVSQNREYFK ITLYGRTKEL TSELKENFIR DATA SEQUENCE FSKSLGLPEN HIVFPVPIDQ cID 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.598 174.600 -0.003 0.000 1.055 5 S CA 0.000 58.209 58.200 0.015 0.000 1.107 5 S CB 0.000 63.208 63.200 0.014 0.000 0.593 6 D N 1.374 121.772 120.400 -0.003 0.000 2.757 6 D HA 0.692 5.332 4.640 -0.000 0.000 0.249 6 D C -0.894 175.391 176.300 -0.025 0.000 1.168 6 D CA -0.087 53.904 54.000 -0.015 0.000 0.870 6 D CB 1.451 42.248 40.800 -0.005 0.000 1.411 6 D HN 0.120 nan 8.370 nan 0.000 0.525 7 L N 2.019 123.212 121.223 -0.051 0.000 2.401 7 L HA 0.544 4.884 4.340 -0.000 0.000 0.266 7 L C -0.064 176.770 176.870 -0.059 0.000 0.991 7 L CA -1.050 53.748 54.840 -0.070 0.000 0.818 7 L CB 2.193 44.172 42.059 -0.134 0.000 1.321 7 L HN 0.235 nan 8.230 nan 0.000 0.413 8 I N 4.109 124.630 120.570 -0.081 0.000 2.710 8 I HA 0.042 4.212 4.170 -0.000 0.000 0.286 8 I C -1.805 174.359 176.117 0.077 0.000 1.181 8 I CA -1.094 60.185 61.300 -0.035 0.000 1.430 8 I CB 0.452 38.392 38.000 -0.100 0.000 1.367 8 I HN 0.326 nan 8.210 nan 0.000 0.577 9 P HA 0.142 nan 4.420 nan 0.000 0.275 9 P C -0.757 176.518 177.300 -0.041 0.000 1.228 9 P CA -0.477 62.629 63.100 0.009 0.000 0.786 9 P CB 0.662 32.333 31.700 -0.047 0.000 0.927 10 A N 4.850 127.596 122.820 -0.123 0.000 2.511 10 A HA 0.332 4.651 4.320 -0.000 0.000 0.242 10 A C -1.672 175.646 177.584 -0.443 0.000 1.069 10 A CA -0.751 50.992 52.037 -0.490 0.000 0.763 10 A CB -1.253 17.640 19.000 -0.179 0.000 1.001 10 A HN 0.479 nan 8.150 nan 0.000 0.498 11 P HA 0.319 nan 4.420 nan 0.000 0.276 11 P C -2.709 174.427 177.300 -0.273 0.000 1.244 11 P CA -1.321 61.557 63.100 -0.370 0.000 0.801 11 P CB 0.124 31.578 31.700 -0.410 0.000 1.006 12 P HA 0.074 nan 4.420 nan 0.000 0.271 12 P C 1.069 178.241 177.300 -0.213 0.000 1.218 12 P CA -0.356 62.643 63.100 -0.168 0.000 0.780 12 P CB 0.552 32.175 31.700 -0.127 0.000 0.901 13 L N 2.492 123.597 121.223 -0.197 0.000 2.349 13 L HA -0.170 4.169 4.340 -0.000 0.000 0.220 13 L C 2.454 179.197 176.870 -0.212 0.000 1.130 13 L CA 2.045 56.738 54.840 -0.246 0.000 0.791 13 L CB -1.896 40.056 42.059 -0.178 0.000 0.918 13 L HN 0.512 nan 8.230 nan 0.000 0.444 14 S N -1.608 113.998 115.700 -0.157 0.000 2.507 14 S HA -0.153 4.317 4.470 -0.000 0.000 0.235 14 S C 1.706 176.237 174.600 -0.115 0.000 0.988 14 S CA 0.752 58.881 58.200 -0.119 0.000 0.944 14 S CB -0.246 62.898 63.200 -0.093 0.000 0.762 14 S HN 0.482 nan 8.310 nan 0.000 0.526 15 K N 0.551 120.863 120.400 -0.147 0.000 2.358 15 K HA 0.289 4.608 4.320 -0.000 0.000 0.197 15 K C -0.795 175.762 176.600 -0.072 0.000 1.025 15 K CA -0.026 56.196 56.287 -0.109 0.000 1.104 15 K CB 1.015 33.432 32.500 -0.139 0.000 0.855 15 K HN 0.228 nan 8.250 nan 0.000 0.531 16 V N 3.494 123.308 119.914 -0.167 0.000 2.284 16 V HA 0.216 4.335 4.120 -0.000 0.000 0.274 16 V C -2.440 173.564 176.094 -0.150 0.000 1.023 16 V CA -2.113 60.086 62.300 -0.168 0.000 0.808 16 V CB 0.670 32.114 31.823 -0.633 0.000 1.035 16 V HN 0.011 nan 8.190 nan 0.000 0.445 17 P HA 0.172 nan 4.420 nan 0.000 0.268 17 P C -0.711 176.498 177.300 -0.151 0.000 1.208 17 P CA -0.240 62.783 63.100 -0.128 0.000 0.777 17 P CB 0.670 32.279 31.700 -0.153 0.000 0.875 18 L N 2.163 123.309 121.223 -0.129 0.000 2.313 18 L HA 0.405 4.745 4.340 -0.000 0.000 0.283 18 L C -0.297 176.519 176.870 -0.090 0.000 1.013 18 L CA -0.956 53.805 54.840 -0.132 0.000 0.816 18 L CB 1.463 43.447 42.059 -0.126 0.000 1.236 18 L HN 0.179 nan 8.230 nan 0.000 0.419 19 Q N 3.191 122.942 119.800 -0.081 0.000 2.269 19 Q HA 0.017 4.357 4.340 -0.000 0.000 0.300 19 Q C -0.411 175.627 176.000 0.062 0.000 1.070 19 Q CA 0.829 56.633 55.803 0.001 0.000 0.957 19 Q CB 0.365 29.142 28.738 0.065 0.000 1.131 19 Q HN 0.725 nan 8.270 nan 0.000 0.377 20 Q N 4.123 123.961 119.800 0.064 0.000 2.332 20 Q HA 0.013 4.353 4.340 -0.000 0.000 0.263 20 Q C -0.393 175.685 176.000 0.130 0.000 0.979 20 Q CA 0.224 56.071 55.803 0.073 0.000 0.885 20 Q CB 0.437 29.204 28.738 0.048 0.000 1.218 20 Q HN 0.864 nan 8.270 nan 0.000 0.405 21 N N 3.086 121.856 118.700 0.117 0.000 2.705 21 N HA -0.268 4.472 4.740 -0.000 0.000 0.255 21 N C -1.355 174.274 175.510 0.199 0.000 1.008 21 N CA 0.588 53.714 53.050 0.125 0.000 0.742 21 N CB -1.406 37.130 38.487 0.082 0.000 0.906 21 N HN 0.622 nan 8.380 nan 0.000 0.541 22 F N 0.863 120.873 119.950 0.100 0.000 2.607 22 F HA 0.079 4.606 4.527 -0.000 0.000 0.374 22 F C 0.852 176.756 175.800 0.173 0.000 1.104 22 F CA 0.326 58.433 58.000 0.179 0.000 1.296 22 F CB 0.483 39.541 39.000 0.097 0.000 1.085 22 F HN 0.288 nan 8.300 nan 0.000 0.584 23 Q N 5.563 125.047 119.800 -0.526 0.000 2.462 23 Q HA 0.097 4.437 4.340 -0.000 0.000 0.247 23 Q C 0.580 176.199 176.000 -0.635 0.000 1.044 23 Q CA -0.614 54.891 55.803 -0.497 0.000 0.803 23 Q CB 1.005 29.407 28.738 -0.561 0.000 1.190 23 Q HN 0.748 nan 8.270 nan 0.000 0.507 24 D N 2.280 122.481 120.400 -0.332 0.000 2.182 24 D HA -0.271 4.369 4.640 -0.000 0.000 0.201 24 D C 1.133 177.551 176.300 0.197 0.000 0.986 24 D CA 1.603 55.655 54.000 0.086 0.000 0.847 24 D CB -0.056 40.922 40.800 0.297 0.000 0.942 24 D HN 0.533 nan 8.370 nan 0.000 0.467 25 N N 0.621 119.348 118.700 0.044 0.000 2.188 25 N HA -0.196 4.544 4.740 -0.000 0.000 0.184 25 N C 1.561 177.102 175.510 0.052 0.000 1.018 25 N CA 0.977 54.064 53.050 0.061 0.000 0.858 25 N CB -0.511 37.974 38.487 -0.003 0.000 0.989 25 N HN 0.199 nan 8.380 nan 0.000 0.426 26 Q N -0.235 119.530 119.800 -0.059 0.000 2.230 26 Q HA 0.025 4.365 4.340 -0.000 0.000 0.202 26 Q C 1.438 177.600 176.000 0.270 0.000 0.963 26 Q CA 0.484 56.250 55.803 -0.062 0.000 0.866 26 Q CB -0.366 28.046 28.738 -0.543 0.000 0.931 26 Q HN 0.470 nan 8.270 nan 0.000 0.452 27 F N 1.452 121.561 119.950 0.264 0.000 2.615 27 F HA -0.001 4.526 4.527 -0.000 0.000 0.297 27 F C 1.041 177.053 175.800 0.354 0.000 1.124 27 F CA -0.005 58.274 58.000 0.465 0.000 1.451 27 F CB 0.458 39.732 39.000 0.457 0.000 1.103 27 F HN 0.021 nan 8.300 nan 0.000 0.569 28 Q N 0.347 120.337 119.800 0.316 0.000 2.584 28 Q HA 0.385 4.725 4.340 -0.000 0.000 0.235 28 Q C 0.659 176.622 176.000 -0.062 0.000 1.079 28 Q CA 0.719 56.652 55.803 0.216 0.000 0.977 28 Q CB 0.156 29.037 28.738 0.238 0.000 1.293 28 Q HN 0.430 nan 8.270 nan 0.000 0.553 29 G N 0.383 109.152 108.800 -0.052 0.000 2.526 29 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.250 29 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.250 29 G C -1.286 173.435 174.900 -0.297 0.000 1.289 29 G CA -0.413 44.556 45.100 -0.218 0.000 0.947 29 G HN 0.580 nan 8.290 nan 0.000 0.517 30 K N -0.605 119.544 120.400 -0.418 0.000 2.172 30 K HA 0.587 4.907 4.320 -0.000 0.000 0.276 30 K C -1.095 175.135 176.600 -0.617 0.000 1.013 30 K CA -0.756 55.275 56.287 -0.427 0.000 0.913 30 K CB 0.766 33.020 32.500 -0.410 0.000 1.055 30 K HN 0.491 nan 8.250 nan 0.000 0.461 31 W N 3.119 124.107 121.300 -0.520 0.000 2.785 31 W HA 0.324 4.983 4.660 -0.000 0.000 0.333 31 W C -1.059 175.126 176.519 -0.556 0.000 1.062 31 W CA -0.725 56.277 57.345 -0.572 0.000 1.233 31 W CB 1.106 30.002 29.460 -0.940 0.000 1.413 31 W HN 0.436 nan 8.180 nan 0.000 0.489 32 Y N 1.362 121.697 120.300 0.059 0.000 2.310 32 Y HA 0.396 4.946 4.550 -0.000 0.000 0.326 32 Y C 0.467 176.377 175.900 0.016 0.000 1.151 32 Y CA -0.944 57.155 58.100 -0.002 0.000 1.195 32 Y CB 0.859 39.327 38.460 0.013 0.000 1.210 32 Y HN -0.011 nan 8.280 nan 0.000 0.483 33 V N 4.941 124.860 119.914 0.007 0.000 2.276 33 V HA -0.010 4.110 4.120 -0.000 0.000 0.249 33 V C 0.818 176.886 176.094 -0.044 0.000 1.160 33 V CA -0.090 62.157 62.300 -0.088 0.000 1.042 33 V CB 0.270 31.722 31.823 -0.619 0.000 1.224 33 V HN 0.845 nan 8.190 nan 0.000 0.496 34 V N 3.291 123.221 119.914 0.026 0.000 3.306 34 V HA 0.433 4.553 4.120 -0.000 0.000 0.264 34 V C 0.841 176.943 176.094 0.014 0.000 1.149 34 V CA 1.399 63.728 62.300 0.049 0.000 1.143 34 V CB -0.129 31.754 31.823 0.100 0.000 0.767 34 V HN 0.728 nan 8.190 nan 0.000 0.476 35 G N 0.136 108.778 108.800 -0.263 0.000 2.719 35 G HA2 0.611 4.571 3.960 -0.000 0.000 0.298 35 G HA3 0.611 4.571 3.960 -0.000 0.000 0.298 35 G C -2.117 172.542 174.900 -0.402 0.000 1.411 35 G CA -0.463 44.280 45.100 -0.594 0.000 0.991 35 G HN 0.488 nan 8.290 nan 0.000 0.509 36 L N 1.232 122.384 121.223 -0.119 0.000 2.505 36 L HA 0.915 5.254 4.340 -0.000 0.000 0.266 36 L C -0.532 176.419 176.870 0.136 0.000 0.954 36 L CA -0.448 54.441 54.840 0.081 0.000 0.852 36 L CB 1.844 43.921 42.059 0.030 0.000 1.282 36 L HN 1.240 nan 8.230 nan 0.000 0.403 37 A N 2.795 125.714 122.820 0.164 0.000 2.515 37 A HA 1.037 5.357 4.320 -0.000 0.000 0.298 37 A C -0.507 177.010 177.584 -0.112 0.000 1.059 37 A CA 0.036 52.058 52.037 -0.026 0.000 0.698 37 A CB 1.776 20.659 19.000 -0.195 0.000 1.289 37 A HN 1.460 nan 8.150 nan 0.000 0.404 38 G N 0.134 108.811 108.800 -0.205 0.000 2.368 38 G HA2 0.427 4.387 3.960 -0.000 0.000 0.293 38 G HA3 0.427 4.387 3.960 -0.000 0.000 0.293 38 G C -0.117 174.506 174.900 -0.460 0.000 1.467 38 G CA 0.083 44.905 45.100 -0.463 0.000 0.804 38 G HN 1.170 nan 8.290 nan 0.000 0.535 39 N N -0.821 117.410 118.700 -0.781 0.000 2.494 39 N HA 0.185 4.925 4.740 -0.000 0.000 0.182 39 N C 1.245 176.696 175.510 -0.097 0.000 1.076 39 N CA 1.314 54.076 53.050 -0.480 0.000 0.908 39 N CB 0.321 38.572 38.487 -0.394 0.000 0.967 39 N HN 0.898 nan 8.380 nan 0.000 0.449 40 A N 0.079 122.887 122.820 -0.020 0.000 2.594 40 A HA 0.391 4.711 4.320 -0.000 0.000 0.287 40 A C -0.154 177.437 177.584 0.013 0.000 1.227 40 A CA -0.505 51.579 52.037 0.078 0.000 0.952 40 A CB 0.169 19.235 19.000 0.111 0.000 1.161 40 A HN 0.128 nan 8.150 nan 0.000 0.524 41 I N 0.978 121.566 120.570 0.030 0.000 2.377 41 I HA 0.499 4.669 4.170 -0.000 0.000 0.293 41 I C -0.883 175.187 176.117 -0.079 0.000 0.987 41 I CA -0.709 60.572 61.300 -0.031 0.000 1.185 41 I CB 1.407 39.378 38.000 -0.047 0.000 1.341 41 I HN -0.047 nan 8.210 nan 0.000 0.455 42 L N 5.787 126.935 121.223 -0.125 0.000 2.431 42 L HA 0.479 4.819 4.340 -0.000 0.000 0.266 42 L C 0.168 176.960 176.870 -0.131 0.000 0.978 42 L CA -0.680 54.034 54.840 -0.211 0.000 0.822 42 L CB 2.125 44.074 42.059 -0.184 0.000 1.310 42 L HN 0.579 nan 8.230 nan 0.000 0.409 43 R N 1.398 121.819 120.500 -0.132 0.000 2.641 43 R HA 0.310 4.649 4.340 -0.000 0.000 0.269 43 R C -0.501 175.770 176.300 -0.048 0.000 1.074 43 R CA -0.107 55.957 56.100 -0.060 0.000 1.133 43 R CB 0.668 30.946 30.300 -0.037 0.000 1.029 43 R HN 0.457 nan 8.270 nan 0.000 0.488 44 E N 0.110 120.297 120.200 -0.021 0.000 2.279 44 E HA 0.117 4.467 4.350 -0.000 0.000 0.252 44 E C 0.108 176.707 176.600 -0.001 0.000 0.894 44 E CA -0.048 56.342 56.400 -0.016 0.000 0.785 44 E CB 1.334 31.025 29.700 -0.015 0.000 1.237 44 E HN 0.802 nan 8.360 nan 0.000 0.418 45 D N 3.058 123.457 120.400 -0.002 0.000 2.123 45 D HA -0.255 4.385 4.640 -0.000 0.000 0.196 45 D C 1.918 178.222 176.300 0.007 0.000 0.992 45 D CA 2.341 56.345 54.000 0.006 0.000 0.833 45 D CB -0.470 nan 40.800 nan 0.000 0.954 45 D HN 0.413 nan 8.370 nan 0.000 0.455 46 K N -0.553 119.848 120.400 0.002 0.000 2.001 46 K HA 0.255 4.574 4.320 -0.000 0.000 0.208 46 K C 1.693 178.296 176.600 0.005 0.000 1.048 46 K CA 1.968 58.257 56.287 0.003 0.000 0.932 46 K CB -1.145 nan 32.500 nan 0.000 0.715 46 K HN 0.868 nan 8.250 nan 0.000 0.437 47 D N 2.501 122.902 120.400 0.002 0.000 2.517 47 D HA 0.411 5.051 4.640 -0.000 0.000 0.301 47 D C -2.611 173.696 176.300 0.011 0.000 1.202 47 D CA -1.435 52.567 54.000 0.004 0.000 0.910 47 D CB 0.005 nan 40.800 nan 0.000 1.021 47 D HN 0.365 nan 8.370 nan 0.000 0.499 48 P HA 0.040 nan 4.420 nan 0.000 0.261 48 P C 0.167 177.493 177.300 0.043 0.000 1.165 48 P CA 0.151 63.272 63.100 0.035 0.000 0.759 48 P CB 0.683 32.411 31.700 0.045 0.000 0.772 49 Q N 2.785 122.611 119.800 0.045 0.000 2.283 49 Q HA -0.035 4.305 4.340 -0.000 0.000 0.301 49 Q C -0.156 175.897 176.000 0.090 0.000 1.063 49 Q CA 0.907 56.744 55.803 0.058 0.000 0.952 49 Q CB 0.295 29.069 28.738 0.060 0.000 1.166 49 Q HN 0.259 nan 8.270 nan 0.000 0.381 50 K N 3.218 123.682 120.400 0.107 0.000 2.098 50 K HA 0.284 4.604 4.320 -0.000 0.000 0.261 50 K C -0.207 176.500 176.600 0.180 0.000 0.987 50 K CA -0.696 55.672 56.287 0.135 0.000 0.916 50 K CB 1.034 33.629 32.500 0.159 0.000 1.039 50 K HN 0.678 nan 8.250 nan 0.000 0.455 51 M N 3.386 123.079 119.600 0.154 0.000 2.245 51 M HA 0.091 4.571 4.480 -0.000 0.000 0.344 51 M C -1.092 175.348 176.300 0.233 0.000 1.170 51 M CA 0.282 55.669 55.300 0.146 0.000 1.135 51 M CB 0.228 32.883 32.600 0.091 0.000 1.574 51 M HN 0.587 nan 8.290 nan 0.000 0.452 52 Y N 2.673 123.044 120.300 0.118 0.000 2.665 52 Y HA 0.939 5.488 4.550 -0.000 0.000 0.336 52 Y C -1.438 174.536 175.900 0.124 0.000 1.085 52 Y CA -1.224 56.934 58.100 0.097 0.000 1.096 52 Y CB 0.889 39.368 38.460 0.033 0.000 1.301 52 Y HN 0.747 nan 8.280 nan 0.000 0.493 53 A N 0.370 123.288 122.820 0.164 0.000 2.469 53 A HA 0.851 5.171 4.320 -0.000 0.000 0.299 53 A C -1.264 176.344 177.584 0.039 0.000 1.098 53 A CA -0.808 51.209 52.037 -0.033 0.000 0.737 53 A CB 1.558 20.442 19.000 -0.194 0.000 1.312 53 A HN 0.782 nan 8.150 nan 0.000 0.414 54 T N 1.413 115.923 114.554 -0.074 0.000 2.881 54 T HA 0.570 4.920 4.350 -0.000 0.000 0.290 54 T C -0.751 173.877 174.700 -0.119 0.000 1.000 54 T CA -0.006 62.061 62.100 -0.055 0.000 0.978 54 T CB 0.734 69.636 68.868 0.057 0.000 0.997 54 T HN 0.458 nan 8.240 nan 0.000 0.443 55 I N 2.903 123.367 120.570 -0.176 0.000 2.404 55 I HA 0.438 4.608 4.170 -0.000 0.000 0.293 55 I C -1.123 174.842 176.117 -0.254 0.000 0.992 55 I CA -0.956 60.260 61.300 -0.140 0.000 1.149 55 I CB 1.405 39.339 38.000 -0.110 0.000 1.315 55 I HN 0.606 nan 8.210 nan 0.000 0.446 56 Y N 4.184 124.411 120.300 -0.122 0.000 2.334 56 Y HA 0.404 4.954 4.550 -0.000 0.000 0.336 56 Y C -0.211 175.720 175.900 0.052 0.000 0.960 56 Y CA -0.631 57.384 58.100 -0.142 0.000 1.164 56 Y CB 1.425 39.666 38.460 -0.365 0.000 1.155 56 Y HN 0.487 nan 8.280 nan 0.000 0.478 57 E N 4.014 124.359 120.200 0.241 0.000 2.165 57 E HA 0.306 4.656 4.350 -0.000 0.000 0.266 57 E C -1.046 175.780 176.600 0.377 0.000 0.889 57 E CA -0.695 55.858 56.400 0.255 0.000 0.756 57 E CB 1.989 31.756 29.700 0.112 0.000 1.131 57 E HN 0.504 nan 8.360 nan 0.000 0.411 58 L N 3.901 125.339 121.223 0.357 0.000 2.361 58 L HA 0.211 4.550 4.340 -0.000 0.000 0.278 58 L C -0.217 176.706 176.870 0.087 0.000 1.113 58 L CA 0.159 55.094 54.840 0.159 0.000 0.849 58 L CB 0.327 42.458 42.059 0.119 0.000 1.155 58 L HN 0.445 nan 8.230 nan 0.000 0.452 59 K N 2.763 123.194 120.400 0.051 0.000 2.090 59 K HA 0.113 4.432 4.320 -0.000 0.000 0.249 59 K C 0.694 177.313 176.600 0.032 0.000 0.995 59 K CA -0.518 55.799 56.287 0.050 0.000 0.914 59 K CB 1.290 33.825 32.500 0.059 0.000 1.057 59 K HN 0.525 nan 8.250 nan 0.000 0.462 60 E N 1.252 121.472 120.200 0.033 0.000 2.118 60 E HA -0.250 4.099 4.350 -0.000 0.000 0.195 60 E C 0.798 177.416 176.600 0.029 0.000 0.992 60 E CA 1.958 58.375 56.400 0.027 0.000 0.804 60 E CB 0.057 29.773 29.700 0.026 0.000 0.741 60 E HN 0.650 nan 8.360 nan 0.000 0.458 61 D N -0.398 120.023 120.400 0.036 0.000 2.352 61 D HA -0.124 4.515 4.640 -0.000 0.000 0.232 61 D C 0.241 176.568 176.300 0.045 0.000 1.055 61 D CA 0.314 54.339 54.000 0.042 0.000 0.891 61 D CB 0.207 41.037 40.800 0.050 0.000 0.897 61 D HN 0.051 nan 8.370 nan 0.000 0.529 62 K N -1.096 119.322 120.400 0.029 0.000 3.553 62 K HA -0.153 4.167 4.320 -0.000 0.000 0.303 62 K C 0.301 176.908 176.600 0.011 0.000 1.327 62 K CA 1.086 57.382 56.287 0.014 0.000 0.983 62 K CB -2.774 29.752 32.500 0.043 0.000 1.275 62 K HN 0.562 nan 8.250 nan 0.000 0.453 63 S N -0.280 115.454 115.700 0.057 0.000 2.652 63 S HA 0.626 5.096 4.470 -0.000 0.000 0.270 63 S C 0.042 174.683 174.600 0.068 0.000 1.243 63 S CA -0.690 57.592 58.200 0.136 0.000 0.999 63 S CB 1.002 64.312 63.200 0.184 0.000 0.973 63 S HN 0.162 nan 8.310 nan 0.000 0.544 64 Y N 0.582 121.019 120.300 0.227 0.000 2.361 64 Y HA 0.419 4.969 4.550 -0.000 0.000 0.332 64 Y C 0.843 176.760 175.900 0.027 0.000 1.101 64 Y CA -0.862 57.318 58.100 0.134 0.000 1.137 64 Y CB 1.238 39.778 38.460 0.133 0.000 1.207 64 Y HN 0.639 nan 8.280 nan 0.000 0.463 65 N N 2.110 120.917 118.700 0.177 0.000 2.419 65 N HA 0.326 5.065 4.740 -0.000 0.000 0.264 65 N C -1.587 173.856 175.510 -0.111 0.000 1.031 65 N CA 0.004 53.074 53.050 0.033 0.000 0.951 65 N CB 1.287 39.799 38.487 0.041 0.000 1.101 65 N HN 0.351 nan 8.380 nan 0.000 0.488 66 V N 2.623 122.373 119.914 -0.272 0.000 2.448 66 V HA 0.435 4.555 4.120 -0.000 0.000 0.295 66 V C -0.078 175.831 176.094 -0.308 0.000 1.025 66 V CA -0.577 61.407 62.300 -0.526 0.000 0.859 66 V CB 1.861 33.041 31.823 -1.072 0.000 0.988 66 V HN 0.561 nan 8.190 nan 0.000 0.431 67 T N 3.138 117.546 114.554 -0.243 0.000 2.847 67 T HA 0.446 4.796 4.350 -0.000 0.000 0.291 67 T C -0.239 174.449 174.700 -0.020 0.000 0.998 67 T CA -0.407 61.657 62.100 -0.061 0.000 0.967 67 T CB 1.399 70.274 68.868 0.011 0.000 0.954 67 T HN 0.591 nan 8.240 nan 0.000 0.441 68 S N 2.008 117.745 115.700 0.061 0.000 2.509 68 S HA 0.737 5.207 4.470 -0.000 0.000 0.297 68 S C -0.419 174.264 174.600 0.138 0.000 1.118 68 S CA -0.790 57.468 58.200 0.097 0.000 1.074 68 S CB 1.795 65.033 63.200 0.064 0.000 1.038 68 S HN 0.673 nan 8.310 nan 0.000 0.498 69 V N 4.262 124.234 119.914 0.095 0.000 2.656 69 V HA 0.781 4.901 4.120 -0.000 0.000 0.307 69 V C -2.003 174.101 176.094 0.016 0.000 1.051 69 V CA -0.646 61.615 62.300 -0.064 0.000 0.893 69 V CB 1.302 33.030 31.823 -0.159 0.000 0.999 69 V HN 0.671 nan 8.190 nan 0.000 0.426 70 L N 6.146 127.348 121.223 -0.035 0.000 2.371 70 L HA 0.575 4.914 4.340 -0.000 0.000 0.262 70 L C -0.659 176.272 176.870 0.102 0.000 1.006 70 L CA -0.272 54.602 54.840 0.057 0.000 0.818 70 L CB 1.918 43.974 42.059 -0.006 0.000 1.354 70 L HN 0.744 nan 8.230 nan 0.000 0.415 71 F N 3.118 123.060 119.950 -0.013 0.000 2.350 71 F HA 0.570 5.097 4.527 -0.000 0.000 0.365 71 F C 0.132 175.930 175.800 -0.003 0.000 1.122 71 F CA -0.278 57.715 58.000 -0.012 0.000 1.139 71 F CB 0.190 39.196 39.000 0.010 0.000 1.220 71 F HN 0.426 nan 8.300 nan 0.000 0.499 72 R N 6.277 126.612 120.500 -0.274 0.000 2.502 72 R HA 0.273 4.612 4.340 -0.000 0.000 0.298 72 R C -0.619 175.474 176.300 -0.344 0.000 1.018 72 R CA -0.616 55.308 56.100 -0.293 0.000 0.899 72 R CB 1.014 31.250 30.300 -0.107 0.000 1.181 72 R HN 0.788 nan 8.270 nan 0.000 0.444 73 K N 2.962 123.123 120.400 -0.397 0.000 3.161 73 K HA -0.258 4.062 4.320 -0.000 0.000 0.270 73 K C 0.183 176.614 176.600 -0.281 0.000 1.115 73 K CA 1.063 57.187 56.287 -0.272 0.000 0.789 73 K CB -1.396 31.018 32.500 -0.144 0.000 1.256 73 K HN 1.009 nan 8.250 nan 0.000 0.492 74 K N -1.369 118.716 120.400 -0.526 0.000 3.472 74 K HA -0.290 4.030 4.320 -0.000 0.000 0.315 74 K C -0.029 176.616 176.600 0.075 0.000 1.320 74 K CA 2.361 58.530 56.287 -0.197 0.000 0.962 74 K CB -1.802 30.695 32.500 -0.005 0.000 1.251 74 K HN 0.504 nan 8.250 nan 0.000 0.443 75 K N -1.208 119.161 120.400 -0.052 0.000 2.281 75 K HA 0.649 4.969 4.320 -0.000 0.000 0.242 75 K C -0.434 176.272 176.600 0.176 0.000 0.971 75 K CA -0.417 55.935 56.287 0.107 0.000 0.834 75 K CB 2.206 34.728 32.500 0.036 0.000 1.181 75 K HN 0.297 nan 8.250 nan 0.000 0.435 76 c N 2.112 120.812 118.600 0.167 0.000 2.303 76 c HA 0.279 4.849 4.570 -0.000 0.000 0.341 76 c C -0.326 173.678 174.090 -0.144 0.000 1.244 76 c CA -0.739 55.601 56.329 0.018 0.000 1.765 76 c CB -0.652 41.874 42.510 0.027 0.000 2.379 76 c HN 0.600 nan 8.230 nan 0.000 0.530 77 D N 1.655 121.923 120.400 -0.219 0.000 2.168 77 D HA 0.481 5.121 4.640 -0.000 0.000 0.246 77 D C -0.855 175.262 176.300 -0.306 0.000 1.050 77 D CA 0.025 53.944 54.000 -0.136 0.000 0.857 77 D CB 0.905 41.747 40.800 0.070 0.000 1.169 77 D HN 0.484 nan 8.370 nan 0.000 0.453 78 Y N 0.523 120.840 120.300 0.029 0.000 2.361 78 Y HA 0.452 5.002 4.550 -0.000 0.000 0.337 78 Y C -0.722 175.153 175.900 -0.041 0.000 0.965 78 Y CA -0.960 57.180 58.100 0.068 0.000 1.091 78 Y CB 1.373 39.831 38.460 -0.003 0.000 1.182 78 Y HN 0.256 nan 8.280 nan 0.000 0.450 79 W N 4.928 126.261 121.300 0.055 0.000 2.538 79 W HA 0.724 5.384 4.660 -0.000 0.000 0.322 79 W C -1.067 175.441 176.519 -0.018 0.000 1.028 79 W CA -0.794 56.549 57.345 -0.004 0.000 1.228 79 W CB 1.197 30.615 29.460 -0.070 0.000 1.356 79 W HN 0.239 nan 8.180 nan 0.000 0.452 80 I N 5.338 125.998 120.570 0.151 0.000 2.406 80 I HA 0.504 4.674 4.170 -0.000 0.000 0.290 80 I C 0.109 176.254 176.117 0.048 0.000 0.999 80 I CA -1.020 60.317 61.300 0.061 0.000 1.124 80 I CB 1.068 39.088 38.000 0.033 0.000 1.289 80 I HN 0.336 nan 8.210 nan 0.000 0.441 81 R N 3.280 123.767 120.500 -0.022 0.000 2.846 81 R HA 0.652 4.992 4.340 -0.000 0.000 0.263 81 R C -1.077 175.217 176.300 -0.011 0.000 1.080 81 R CA -0.916 55.188 56.100 0.006 0.000 0.961 81 R CB 1.973 32.264 30.300 -0.016 0.000 1.231 81 R HN 0.391 nan 8.270 nan 0.000 0.465 82 T N 1.298 115.917 114.554 0.110 0.000 2.824 82 T HA 0.544 4.893 4.350 -0.000 0.000 0.282 82 T C -0.576 174.384 174.700 0.432 0.000 0.993 82 T CA -0.375 61.833 62.100 0.180 0.000 0.967 82 T CB 0.720 69.701 68.868 0.188 0.000 0.960 82 T HN 0.235 nan 8.240 nan 0.000 0.441 83 F N 2.439 122.518 119.950 0.216 0.000 2.388 83 F HA 0.466 4.993 4.527 -0.000 0.000 0.358 83 F C 0.132 176.174 175.800 0.403 0.000 1.122 83 F CA -1.109 57.078 58.000 0.312 0.000 1.056 83 F CB 1.379 40.526 39.000 0.245 0.000 1.155 83 F HN 0.163 nan 8.300 nan 0.000 0.461 84 V N 5.184 125.426 119.914 0.546 0.000 2.481 84 V HA 0.233 4.353 4.120 -0.000 0.000 0.286 84 V C -2.167 174.183 176.094 0.427 0.000 1.042 84 V CA -2.305 60.237 62.300 0.404 0.000 0.928 84 V CB 1.389 33.365 31.823 0.256 0.000 0.986 84 V HN 0.524 nan 8.190 nan 0.000 0.462 85 P HA 0.112 nan 4.420 nan 0.000 0.262 85 P C 0.396 177.652 177.300 -0.073 0.000 1.182 85 P CA 0.630 63.748 63.100 0.030 0.000 0.761 85 P CB 0.460 32.200 31.700 0.067 0.000 0.795 86 G N 1.535 110.177 108.800 -0.263 0.000 2.531 86 G HA2 0.110 4.070 3.960 -0.000 0.000 0.253 86 G HA3 0.110 4.070 3.960 -0.000 0.000 0.253 86 G C 1.115 175.931 174.900 -0.141 0.000 1.439 86 G CA -0.327 44.673 45.100 -0.167 0.000 1.056 86 G HN 0.346 nan 8.290 nan 0.000 0.555 87 S N -0.506 115.125 115.700 -0.115 0.000 2.399 87 S HA -0.004 4.466 4.470 -0.000 0.000 0.231 87 S C 0.938 175.480 174.600 -0.096 0.000 1.022 87 S CA 1.144 59.293 58.200 -0.086 0.000 0.983 87 S CB -0.131 63.028 63.200 -0.068 0.000 0.803 87 S HN 0.496 nan 8.310 nan 0.000 0.480 88 Q N 0.172 119.888 119.800 -0.141 0.000 2.375 88 Q HA 0.381 4.721 4.340 -0.000 0.000 0.271 88 Q C -3.007 172.880 176.000 -0.188 0.000 1.074 88 Q CA -2.567 53.158 55.803 -0.130 0.000 0.808 88 Q CB 1.712 30.379 28.738 -0.119 0.000 1.327 88 Q HN -0.007 nan 8.270 nan 0.000 0.441 89 P HA -0.026 nan 4.420 nan 0.000 0.261 89 P C 0.489 177.662 177.300 -0.213 0.000 1.183 89 P CA 1.164 64.227 63.100 -0.061 0.000 0.761 89 P CB 0.331 32.095 31.700 0.106 0.000 0.785 90 G N 1.867 110.316 108.800 -0.585 0.000 2.201 90 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.212 90 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.212 90 G C -0.065 174.326 174.900 -0.849 0.000 0.994 90 G CA -0.401 44.007 45.100 -1.154 0.000 0.644 90 G HN 0.534 nan 8.290 nan 0.000 0.508 91 E N -0.764 118.933 120.200 -0.838 0.000 2.212 91 E HA 0.762 5.112 4.350 -0.000 0.000 0.270 91 E C -0.992 174.893 176.600 -1.192 0.000 0.956 91 E CA -0.738 55.253 56.400 -0.681 0.000 0.825 91 E CB 1.381 30.853 29.700 -0.380 0.000 1.167 91 E HN 0.149 nan 8.360 nan 0.000 0.400 92 F N -0.244 119.638 119.950 -0.113 0.000 2.631 92 F HA 0.343 4.870 4.527 -0.000 0.000 0.308 92 F C 0.119 175.878 175.800 -0.068 0.000 1.097 92 F CA -0.828 57.151 58.000 -0.035 0.000 0.952 92 F CB 2.073 41.090 39.000 0.027 0.000 1.307 92 F HN 0.311 nan 8.300 nan 0.000 0.450 93 T N -0.570 114.092 114.554 0.180 0.000 2.942 93 T HA 0.683 5.033 4.350 -0.000 0.000 0.289 93 T C -1.101 173.735 174.700 0.225 0.000 1.044 93 T CA -0.859 61.339 62.100 0.163 0.000 1.023 93 T CB 1.840 70.787 68.868 0.132 0.000 1.123 93 T HN 0.539 nan 8.240 nan 0.000 0.512 94 L N 2.373 123.736 121.223 0.232 0.000 2.361 94 L HA 0.574 4.913 4.340 -0.000 0.000 0.278 94 L C 0.823 177.822 176.870 0.215 0.000 1.113 94 L CA 0.318 55.274 54.840 0.193 0.000 0.849 94 L CB -0.079 41.966 42.059 -0.024 0.000 1.155 94 L HN 1.011 nan 8.230 nan 0.000 0.452 95 G N 3.327 112.281 108.800 0.257 0.000 2.569 95 G HA2 0.126 4.086 3.960 -0.000 0.000 0.249 95 G HA3 0.126 4.086 3.960 -0.000 0.000 0.249 95 G C 0.139 175.171 174.900 0.220 0.000 1.216 95 G CA -0.318 44.911 45.100 0.216 0.000 0.845 95 G HN 0.897 nan 8.290 nan 0.000 0.568 96 N N -0.540 118.265 118.700 0.175 0.000 2.727 96 N HA -0.192 4.548 4.740 -0.000 0.000 0.249 96 N C 1.165 176.791 175.510 0.195 0.000 1.048 96 N CA 0.842 53.980 53.050 0.146 0.000 0.714 96 N CB -0.934 37.629 38.487 0.128 0.000 0.959 96 N HN 0.590 nan 8.380 nan 0.000 0.544 97 I N -0.039 120.658 120.570 0.211 0.000 2.423 97 I HA -0.232 3.937 4.170 -0.000 0.000 0.254 97 I C 2.131 178.358 176.117 0.183 0.000 1.151 97 I CA 1.286 62.747 61.300 0.268 0.000 1.421 97 I CB 0.107 38.226 38.000 0.198 0.000 1.079 97 I HN 0.074 nan 8.210 nan 0.000 0.431 98 K N 0.634 121.083 120.400 0.083 0.000 2.152 98 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 98 K C 2.077 178.642 176.600 -0.058 0.000 1.048 98 K CA 1.667 57.969 56.287 0.024 0.000 0.933 98 K CB -0.505 32.002 32.500 0.012 0.000 0.721 98 K HN 0.485 nan 8.250 nan 0.000 0.447 99 S N -0.657 114.930 115.700 -0.188 0.000 2.660 99 S HA -0.043 4.427 4.470 -0.000 0.000 0.223 99 S C 0.262 174.477 174.600 -0.641 0.000 0.963 99 S CA -0.192 57.772 58.200 -0.394 0.000 0.932 99 S CB -0.361 62.560 63.200 -0.465 0.000 0.775 99 S HN 0.164 nan 8.310 nan 0.000 0.531 100 Y N 2.970 123.292 120.300 0.036 0.000 2.842 100 Y HA 0.426 4.976 4.550 -0.000 0.000 0.334 100 Y C -2.421 173.506 175.900 0.046 0.000 1.019 100 Y CA -2.757 55.368 58.100 0.041 0.000 1.258 100 Y CB 0.795 39.281 38.460 0.043 0.000 1.106 100 Y HN 0.176 nan 8.280 nan 0.000 0.545 101 P HA -0.020 nan 4.420 nan 0.000 0.262 101 P C 1.010 178.375 177.300 0.109 0.000 1.182 101 P CA 1.507 64.659 63.100 0.086 0.000 0.761 101 P CB 1.076 32.807 31.700 0.052 0.000 0.795 102 G N 1.849 110.707 108.800 0.097 0.000 2.234 102 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.260 102 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.260 102 G C -0.194 174.779 174.900 0.122 0.000 0.987 102 G CA 0.108 45.268 45.100 0.099 0.000 0.625 102 G HN 0.610 nan 8.290 nan 0.000 0.532 103 L N 2.694 124.006 121.223 0.148 0.000 2.268 103 L HA 0.696 5.036 4.340 -0.000 0.000 0.289 103 L C 1.526 178.492 176.870 0.159 0.000 1.064 103 L CA 0.950 55.890 54.840 0.167 0.000 0.824 103 L CB 1.166 43.339 42.059 0.190 0.000 1.202 103 L HN 0.349 nan 8.230 nan 0.000 0.433 104 T N -0.559 114.081 114.554 0.143 0.000 3.044 104 T HA 0.306 4.656 4.350 -0.000 0.000 0.260 104 T C 0.551 175.329 174.700 0.130 0.000 1.019 104 T CA 0.237 62.411 62.100 0.124 0.000 0.921 104 T CB -0.010 68.915 68.868 0.095 0.000 1.053 104 T HN 0.486 nan 8.240 nan 0.000 0.533 105 S N -0.156 115.639 115.700 0.159 0.000 2.535 105 S HA 0.628 5.098 4.470 -0.000 0.000 0.272 105 S C -2.439 172.299 174.600 0.230 0.000 1.149 105 S CA -0.736 57.559 58.200 0.157 0.000 0.888 105 S CB 1.773 65.036 63.200 0.106 0.000 1.110 105 S HN 0.386 nan 8.310 nan 0.000 0.463 106 Y N 3.593 123.929 120.300 0.059 0.000 2.323 106 Y HA 0.649 5.199 4.550 -0.000 0.000 0.322 106 Y C -1.876 174.033 175.900 0.014 0.000 1.133 106 Y CA -0.692 57.435 58.100 0.044 0.000 1.093 106 Y CB 1.299 39.786 38.460 0.045 0.000 1.203 106 Y HN 0.759 nan 8.280 nan 0.000 0.427 107 L N 6.720 127.827 121.223 -0.193 0.000 2.408 107 L HA 0.891 5.231 4.340 -0.000 0.000 0.268 107 L C -1.853 174.885 176.870 -0.221 0.000 0.986 107 L CA -0.780 53.994 54.840 -0.110 0.000 0.820 107 L CB 2.053 44.095 42.059 -0.029 0.000 1.303 107 L HN 0.360 nan 8.230 nan 0.000 0.411 108 V N 4.904 124.711 119.914 -0.179 0.000 2.495 108 V HA 0.661 4.781 4.120 -0.000 0.000 0.298 108 V C -0.446 175.546 176.094 -0.169 0.000 1.031 108 V CA -0.658 61.472 62.300 -0.283 0.000 0.871 108 V CB 1.710 33.357 31.823 -0.293 0.000 0.988 108 V HN 0.806 nan 8.190 nan 0.000 0.432 109 R N 3.266 123.651 120.500 -0.192 0.000 2.500 109 R HA 0.589 4.929 4.340 -0.000 0.000 0.299 109 R C -1.623 174.538 176.300 -0.233 0.000 1.038 109 R CA -0.486 55.510 56.100 -0.172 0.000 0.903 109 R CB 1.920 32.169 30.300 -0.086 0.000 1.177 109 R HN 0.554 nan 8.270 nan 0.000 0.455 110 V N 6.030 125.739 119.914 -0.342 0.000 2.421 110 V HA -0.000 4.119 4.120 -0.000 0.000 0.271 110 V C 1.374 177.321 176.094 -0.245 0.000 1.031 110 V CA 0.032 62.109 62.300 -0.372 0.000 1.032 110 V CB 1.097 32.546 31.823 -0.623 0.000 1.009 110 V HN 0.718 nan 8.190 nan 0.000 0.477 111 V N 3.987 123.790 119.914 -0.184 0.000 2.283 111 V HA 0.003 4.123 4.120 -0.000 0.000 0.243 111 V C 0.949 176.934 176.094 -0.182 0.000 1.039 111 V CA 1.745 63.929 62.300 -0.193 0.000 1.016 111 V CB 0.117 31.796 31.823 -0.240 0.000 0.650 111 V HN 1.000 nan 8.190 nan 0.000 0.449 112 S N -2.001 113.610 115.700 -0.149 0.000 2.543 112 S HA 0.594 5.064 4.470 -0.000 0.000 0.274 112 S C -0.807 173.749 174.600 -0.074 0.000 1.149 112 S CA -0.127 58.016 58.200 -0.096 0.000 0.866 112 S CB 2.360 65.510 63.200 -0.083 0.000 1.111 112 S HN 0.294 nan 8.310 nan 0.000 0.457 113 T N 0.751 115.233 114.554 -0.120 0.000 2.957 113 T HA 0.499 4.848 4.350 -0.000 0.000 0.336 113 T C -1.060 173.423 174.700 -0.362 0.000 1.462 113 T CA -0.359 61.605 62.100 -0.226 0.000 1.073 113 T CB 1.208 69.926 68.868 -0.250 0.000 1.319 113 T HN 0.934 nan 8.240 nan 0.000 0.485 114 N N 2.337 120.799 118.700 -0.397 0.000 2.238 114 N HA 0.136 4.876 4.740 -0.000 0.000 0.222 114 N C 0.623 176.163 175.510 0.050 0.000 1.133 114 N CA -0.118 52.822 53.050 -0.182 0.000 0.854 114 N CB -0.707 37.685 38.487 -0.158 0.000 1.041 114 N HN 0.818 nan 8.380 nan 0.000 0.510 115 Y N -0.724 119.690 120.300 0.190 0.000 2.902 115 Y HA -0.379 4.171 4.550 -0.000 0.000 0.486 115 Y C 1.120 177.076 175.900 0.093 0.000 1.163 115 Y CA 1.817 60.079 58.100 0.269 0.000 2.765 115 Y CB -1.728 36.821 38.460 0.147 0.000 0.870 115 Y HN 0.274 nan 8.280 nan 0.000 0.536 116 N N 0.059 118.847 118.700 0.148 0.000 2.325 116 N HA 0.073 4.812 4.740 -0.000 0.000 0.182 116 N C 1.111 176.617 175.510 -0.007 0.000 1.088 116 N CA 1.127 54.180 53.050 0.004 0.000 0.879 116 N CB 0.379 38.878 38.487 0.020 0.000 0.983 116 N HN 0.712 nan 8.380 nan 0.000 0.471 117 Q N -0.750 119.083 119.800 0.055 0.000 2.563 117 Q HA 0.114 4.454 4.340 -0.000 0.000 0.236 117 Q C -0.348 175.867 176.000 0.357 0.000 0.792 117 Q CA 0.201 56.092 55.803 0.146 0.000 0.960 117 Q CB 0.786 29.641 28.738 0.194 0.000 1.304 117 Q HN 0.484 nan 8.270 nan 0.000 0.566 118 H N -1.375 117.927 119.070 0.386 0.000 3.008 118 H HA 0.871 5.427 4.556 -0.000 0.000 0.354 118 H C -1.559 173.819 175.328 0.084 0.000 1.252 118 H CA -0.971 55.258 56.048 0.303 0.000 1.117 118 H CB 1.683 31.534 29.762 0.148 0.000 1.857 118 H HN 0.118 nan 8.280 nan 0.000 0.547 119 A N 1.433 124.272 122.820 0.032 0.000 2.612 119 A HA 0.647 4.967 4.320 -0.000 0.000 0.293 119 A C -1.536 175.990 177.584 -0.097 0.000 1.075 119 A CA -0.980 50.979 52.037 -0.129 0.000 0.680 119 A CB 1.598 20.303 19.000 -0.491 0.000 1.279 119 A HN 0.642 nan 8.150 nan 0.000 0.411 120 M N 1.576 121.120 119.600 -0.093 0.000 2.263 120 M HA 0.535 5.015 4.480 -0.000 0.000 0.295 120 M C -1.454 174.779 176.300 -0.113 0.000 1.028 120 M CA -0.671 54.584 55.300 -0.073 0.000 0.921 120 M CB 2.144 34.765 32.600 0.034 0.000 1.601 120 M HN 0.418 nan 8.290 nan 0.000 0.440 121 V N 3.141 122.972 119.914 -0.139 0.000 2.638 121 V HA 0.502 4.622 4.120 -0.000 0.000 0.306 121 V C -1.208 174.851 176.094 -0.059 0.000 1.052 121 V CA -0.739 61.437 62.300 -0.207 0.000 0.885 121 V CB 2.290 33.879 31.823 -0.390 0.000 0.999 121 V HN 0.736 nan 8.190 nan 0.000 0.424 122 F N 5.160 124.956 119.950 -0.256 0.000 2.421 122 F HA 0.809 5.336 4.527 -0.000 0.000 0.337 122 F C -1.101 174.505 175.800 -0.324 0.000 1.105 122 F CA -0.705 57.248 58.000 -0.078 0.000 1.049 122 F CB 1.018 40.031 39.000 0.021 0.000 1.139 122 F HN 0.363 nan 8.300 nan 0.000 0.479 123 F N 4.936 124.517 119.950 -0.616 0.000 2.540 123 F HA 0.495 5.022 4.527 -0.000 0.000 0.317 123 F C -0.498 174.804 175.800 -0.829 0.000 1.104 123 F CA -0.946 56.703 58.000 -0.587 0.000 0.913 123 F CB 2.093 40.859 39.000 -0.390 0.000 1.170 123 F HN 0.344 nan 8.300 nan 0.000 0.450 124 K N 3.849 123.984 120.400 -0.441 0.000 2.482 124 K HA 0.569 4.889 4.320 -0.000 0.000 0.251 124 K C -1.539 174.940 176.600 -0.203 0.000 0.936 124 K CA -0.767 55.361 56.287 -0.264 0.000 0.791 124 K CB 2.057 34.519 32.500 -0.063 0.000 1.213 124 K HN 0.815 nan 8.250 nan 0.000 0.428 125 K N 0.474 120.842 120.400 -0.053 0.000 2.509 125 K HA 0.578 4.897 4.320 -0.000 0.000 0.266 125 K C -1.456 175.236 176.600 0.153 0.000 0.987 125 K CA -1.046 55.271 56.287 0.049 0.000 0.868 125 K CB 2.095 34.675 32.500 0.134 0.000 1.421 125 K HN 0.157 nan 8.250 nan 0.000 0.444 126 V N 0.976 120.990 119.914 0.168 0.000 2.483 126 V HA 0.448 4.568 4.120 -0.000 0.000 0.297 126 V C -1.130 175.082 176.094 0.196 0.000 1.027 126 V CA -0.562 61.834 62.300 0.161 0.000 0.855 126 V CB 1.467 33.348 31.823 0.098 0.000 0.995 126 V HN 0.833 nan 8.190 nan 0.000 0.424 127 S N 3.793 119.646 115.700 0.255 0.000 2.557 127 S HA 0.483 4.953 4.470 -0.000 0.000 0.291 127 S C -0.138 174.589 174.600 0.211 0.000 1.116 127 S CA -0.523 57.810 58.200 0.222 0.000 0.992 127 S CB 1.221 64.542 63.200 0.202 0.000 1.028 127 S HN 0.781 nan 8.310 nan 0.000 0.484 128 Q N 3.175 123.060 119.800 0.142 0.000 2.453 128 Q HA -0.242 4.097 4.340 -0.000 0.000 0.294 128 Q C 0.125 176.181 176.000 0.093 0.000 1.295 128 Q CA 0.955 56.824 55.803 0.110 0.000 0.853 128 Q CB -2.482 26.326 28.738 0.117 0.000 1.193 128 Q HN 0.928 nan 8.270 nan 0.000 0.461 129 N N -1.390 117.361 118.700 0.085 0.000 2.732 129 N HA -0.213 4.527 4.740 -0.000 0.000 0.250 129 N C -0.293 175.230 175.510 0.021 0.000 1.097 129 N CA 1.587 54.668 53.050 0.052 0.000 0.812 129 N CB -0.448 38.061 38.487 0.036 0.000 1.148 129 N HN 0.526 nan 8.380 nan 0.000 0.572 130 R N 1.106 121.624 120.500 0.030 0.000 2.312 130 R HA 0.293 4.633 4.340 -0.000 0.000 0.311 130 R C 0.276 176.433 176.300 -0.239 0.000 1.004 130 R CA -0.376 55.647 56.100 -0.128 0.000 0.902 130 R CB 1.434 31.642 30.300 -0.152 0.000 1.073 130 R HN 0.148 nan 8.270 nan 0.000 0.457 131 E N 3.353 123.373 120.200 -0.300 0.000 2.081 131 E HA 0.144 4.494 4.350 -0.000 0.000 0.281 131 E C -1.205 175.212 176.600 -0.305 0.000 0.986 131 E CA -0.411 55.874 56.400 -0.192 0.000 0.796 131 E CB 0.568 30.223 29.700 -0.076 0.000 1.085 131 E HN 0.403 nan 8.360 nan 0.000 0.398 132 Y N 3.735 124.068 120.300 0.055 0.000 2.457 132 Y HA 0.491 5.041 4.550 -0.000 0.000 0.333 132 Y C -0.196 175.750 175.900 0.076 0.000 1.119 132 Y CA -0.907 57.214 58.100 0.036 0.000 1.143 132 Y CB 1.127 39.563 38.460 -0.040 0.000 1.230 132 Y HN 0.409 nan 8.280 nan 0.000 0.469 133 F N -0.215 119.724 119.950 -0.019 0.000 2.631 133 F HA 0.862 5.389 4.527 -0.000 0.000 0.308 133 F C -1.504 174.196 175.800 -0.168 0.000 1.097 133 F CA -1.578 56.293 58.000 -0.216 0.000 0.952 133 F CB 1.859 40.682 39.000 -0.295 0.000 1.307 133 F HN 0.459 nan 8.300 nan 0.000 0.450 134 K N 1.432 121.722 120.400 -0.182 0.000 2.555 134 K HA 0.844 5.164 4.320 -0.000 0.000 0.279 134 K C -2.253 174.405 176.600 0.096 0.000 0.986 134 K CA -0.951 55.254 56.287 -0.136 0.000 0.880 134 K CB 2.610 35.024 32.500 -0.144 0.000 1.474 134 K HN 0.653 nan 8.250 nan 0.000 0.433 135 I N 1.168 121.851 120.570 0.188 0.000 2.466 135 I HA 0.303 4.473 4.170 -0.000 0.000 0.289 135 I C -0.496 175.847 176.117 0.378 0.000 1.026 135 I CA -0.391 61.135 61.300 0.376 0.000 1.078 135 I CB 2.228 40.505 38.000 0.461 0.000 1.249 135 I HN 0.808 nan 8.210 nan 0.000 0.429 136 T N 3.866 118.560 114.554 0.234 0.000 2.902 136 T HA 0.667 5.017 4.350 -0.000 0.000 0.283 136 T C -0.492 174.034 174.700 -0.291 0.000 1.009 136 T CA -0.790 61.267 62.100 -0.072 0.000 1.051 136 T CB 1.670 70.343 68.868 -0.326 0.000 0.999 136 T HN 0.523 nan 8.240 nan 0.000 0.474 137 L N 3.329 124.218 121.223 -0.556 0.000 2.295 137 L HA 0.437 4.777 4.340 -0.000 0.000 0.281 137 L C -1.402 175.365 176.870 -0.172 0.000 1.018 137 L CA -0.953 53.547 54.840 -0.568 0.000 0.841 137 L CB 0.405 41.819 42.059 -1.075 0.000 1.218 137 L HN 0.728 nan 8.230 nan 0.000 0.424 138 Y N 2.570 122.780 120.300 -0.149 0.000 2.334 138 Y HA 0.640 5.190 4.550 -0.000 0.000 0.328 138 Y C 0.810 176.818 175.900 0.180 0.000 1.130 138 Y CA -1.233 56.834 58.100 -0.055 0.000 1.163 138 Y CB 2.038 40.258 38.460 -0.401 0.000 1.207 138 Y HN 0.531 nan 8.280 nan 0.000 0.471 139 G N 1.878 110.984 108.800 0.510 0.000 2.542 139 G HA2 0.451 4.411 3.960 -0.000 0.000 0.311 139 G HA3 0.451 4.411 3.960 -0.000 0.000 0.311 139 G C 0.173 175.365 174.900 0.486 0.000 1.298 139 G CA -0.768 44.617 45.100 0.477 0.000 0.973 139 G HN 0.534 nan 8.290 nan 0.000 0.487 140 R N -0.322 120.352 120.500 0.290 0.000 2.148 140 R HA 0.090 4.430 4.340 -0.000 0.000 0.227 140 R C 1.804 178.234 176.300 0.216 0.000 1.103 140 R CA 1.482 57.586 56.100 0.006 0.000 0.983 140 R CB -0.060 30.153 30.300 -0.144 0.000 0.874 140 R HN 0.707 nan 8.270 nan 0.000 0.451 141 T N -3.856 110.826 114.554 0.214 0.000 2.883 141 T HA 0.321 4.671 4.350 -0.000 0.000 0.284 141 T C 0.523 175.182 174.700 -0.067 0.000 1.041 141 T CA -0.922 61.222 62.100 0.073 0.000 1.007 141 T CB 1.664 70.531 68.868 -0.001 0.000 1.220 141 T HN -0.081 nan 8.240 nan 0.000 0.552 142 K N -0.107 120.070 120.400 -0.372 0.000 2.486 142 K HA 0.163 4.483 4.320 -0.000 0.000 0.194 142 K C 0.410 176.944 176.600 -0.110 0.000 1.033 142 K CA 0.664 56.743 56.287 -0.346 0.000 1.004 142 K CB 0.112 32.352 32.500 -0.434 0.000 0.798 142 K HN 0.565 nan 8.250 nan 0.000 0.495 143 E N 0.460 120.628 120.200 -0.052 0.000 2.288 143 E HA 0.481 4.831 4.350 -0.000 0.000 0.268 143 E C -1.131 175.489 176.600 0.033 0.000 0.885 143 E CA -0.565 55.830 56.400 -0.008 0.000 0.767 143 E CB 1.932 31.618 29.700 -0.023 0.000 1.220 143 E HN -0.061 nan 8.360 nan 0.000 0.427 144 L N 0.627 121.872 121.223 0.038 0.000 2.359 144 L HA 0.465 4.805 4.340 -0.000 0.000 0.256 144 L C 0.112 176.992 176.870 0.017 0.000 1.026 144 L CA -1.090 53.779 54.840 0.048 0.000 0.828 144 L CB 2.171 44.272 42.059 0.071 0.000 1.406 144 L HN 0.625 nan 8.230 nan 0.000 0.413 145 T N -2.585 111.977 114.554 0.014 0.000 2.903 145 T HA 0.050 4.399 4.350 -0.000 0.000 0.314 145 T C 1.078 175.770 174.700 -0.014 0.000 1.078 145 T CA -0.311 61.788 62.100 -0.002 0.000 1.114 145 T CB 1.023 69.892 68.868 0.001 0.000 0.987 145 T HN 0.554 nan 8.240 nan 0.000 0.548 146 S N 0.454 116.140 115.700 -0.024 0.000 2.383 146 S HA -0.164 4.306 4.470 -0.000 0.000 0.229 146 S C 1.897 176.492 174.600 -0.008 0.000 1.030 146 S CA 1.555 59.735 58.200 -0.034 0.000 1.002 146 S CB -0.517 62.663 63.200 -0.033 0.000 0.829 146 S HN 0.938 nan 8.310 nan 0.000 0.467 147 E N 0.873 121.070 120.200 -0.004 0.000 2.077 147 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 147 E C 1.947 178.551 176.600 0.007 0.000 0.989 147 E CA 0.943 57.344 56.400 0.003 0.000 0.800 147 E CB -0.167 29.531 29.700 -0.003 0.000 0.746 147 E HN 0.444 nan 8.360 nan 0.000 0.452 148 L N 0.482 121.694 121.223 -0.019 0.000 2.093 148 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 148 L C 2.584 179.508 176.870 0.089 0.000 1.085 148 L CA 1.180 55.997 54.840 -0.038 0.000 0.755 148 L CB -0.220 41.761 42.059 -0.130 0.000 0.904 148 L HN 0.066 nan 8.230 nan 0.000 0.435 149 K N -0.105 120.361 120.400 0.111 0.000 2.057 149 K HA -0.151 4.168 4.320 -0.000 0.000 0.206 149 K C 1.965 178.751 176.600 0.309 0.000 1.050 149 K CA 1.253 57.691 56.287 0.251 0.000 0.935 149 K CB -0.091 32.435 32.500 0.042 0.000 0.715 149 K HN 0.373 nan 8.250 nan 0.000 0.439 150 E N 0.866 121.162 120.200 0.159 0.000 2.106 150 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 150 E C 1.754 178.455 176.600 0.169 0.000 0.984 150 E CA 0.782 57.271 56.400 0.148 0.000 0.806 150 E CB -0.183 29.562 29.700 0.076 0.000 0.750 150 E HN 0.279 nan 8.360 nan 0.000 0.458 151 N N 0.995 119.786 118.700 0.152 0.000 2.104 151 N HA -0.180 4.560 4.740 -0.000 0.000 0.190 151 N C 1.574 177.235 175.510 0.252 0.000 1.024 151 N CA 0.931 54.070 53.050 0.149 0.000 0.853 151 N CB -0.556 37.983 38.487 0.087 0.000 1.008 151 N HN 0.194 nan 8.380 nan 0.000 0.424 152 F N 1.187 121.225 119.950 0.147 0.000 2.146 152 F HA -0.030 4.496 4.527 -0.000 0.000 0.298 152 F C 2.075 178.002 175.800 0.211 0.000 1.096 152 F CA 0.948 59.069 58.000 0.201 0.000 1.275 152 F CB -0.091 39.020 39.000 0.186 0.000 1.008 152 F HN -0.076 nan 8.300 nan 0.000 0.480 153 I N 0.691 121.358 120.570 0.160 0.000 2.226 153 I HA -0.306 3.863 4.170 -0.000 0.000 0.245 153 I C 3.001 179.107 176.117 -0.019 0.000 1.100 153 I CA 1.539 62.842 61.300 0.006 0.000 1.374 153 I CB -0.857 37.245 38.000 0.170 0.000 1.057 153 I HN 0.195 nan 8.210 nan 0.000 0.413 154 R N 0.560 121.102 120.500 0.069 0.000 2.081 154 R HA -0.235 4.104 4.340 -0.000 0.000 0.235 154 R C 2.035 178.386 176.300 0.085 0.000 1.131 154 R CA 1.892 58.033 56.100 0.068 0.000 0.960 154 R CB -1.991 28.364 30.300 0.091 0.000 0.856 154 R HN 0.416 nan 8.270 nan 0.000 0.436 155 F N 1.678 121.605 119.950 -0.038 0.000 2.102 155 F HA -0.092 4.435 4.527 -0.000 0.000 0.298 155 F C 2.506 178.260 175.800 -0.078 0.000 1.105 155 F CA 1.588 59.565 58.000 -0.038 0.000 1.239 155 F CB -0.503 38.501 39.000 0.007 0.000 0.991 155 F HN 0.225 nan 8.300 nan 0.000 0.474 156 S N 0.484 116.001 115.700 -0.306 0.000 2.359 156 S HA -0.236 4.234 4.470 -0.000 0.000 0.224 156 S C 1.959 176.407 174.600 -0.253 0.000 1.035 156 S CA 1.740 59.695 58.200 -0.408 0.000 1.018 156 S CB -0.348 62.539 63.200 -0.520 0.000 0.876 156 S HN 0.407 nan 8.310 nan 0.000 0.448 157 K N 1.267 121.568 120.400 -0.165 0.000 2.097 157 K HA -0.047 4.273 4.320 -0.000 0.000 0.205 157 K C 2.466 179.005 176.600 -0.103 0.000 1.050 157 K CA 1.403 57.632 56.287 -0.097 0.000 0.938 157 K CB -0.285 32.186 32.500 -0.049 0.000 0.718 157 K HN 0.476 nan 8.250 nan 0.000 0.442 158 S N 1.009 116.635 115.700 -0.124 0.000 2.469 158 S HA -0.059 4.411 4.470 -0.000 0.000 0.238 158 S C 1.607 176.102 174.600 -0.175 0.000 0.998 158 S CA 0.728 58.861 58.200 -0.111 0.000 0.957 158 S CB -0.280 62.890 63.200 -0.050 0.000 0.764 158 S HN 0.225 nan 8.310 nan 0.000 0.514 159 L N 0.816 121.889 121.223 -0.249 0.000 2.629 159 L HA 0.355 4.695 4.340 -0.000 0.000 0.230 159 L C 1.701 178.520 176.870 -0.086 0.000 1.151 159 L CA 0.297 55.002 54.840 -0.225 0.000 0.924 159 L CB -0.571 41.330 42.059 -0.262 0.000 1.137 159 L HN 0.599 nan 8.230 nan 0.000 0.457 160 G N 0.547 109.306 108.800 -0.069 0.000 2.141 160 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.242 160 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.242 160 G C 0.066 174.960 174.900 -0.010 0.000 0.982 160 G CA -0.338 44.744 45.100 -0.030 0.000 0.662 160 G HN 0.226 nan 8.290 nan 0.000 0.527 161 L N 2.338 123.551 121.223 -0.017 0.000 2.292 161 L HA 0.479 4.819 4.340 -0.000 0.000 0.284 161 L C -1.375 175.482 176.870 -0.022 0.000 1.065 161 L CA -2.142 52.670 54.840 -0.046 0.000 0.806 161 L CB 1.334 43.351 42.059 -0.070 0.000 1.175 161 L HN -0.009 nan 8.230 nan 0.000 0.431 162 P HA 0.173 nan 4.420 nan 0.000 0.276 162 P C 0.424 177.766 177.300 0.069 0.000 1.244 162 P CA -0.290 62.843 63.100 0.055 0.000 0.801 162 P CB 0.863 32.617 31.700 0.090 0.000 1.006 163 E N 2.104 122.331 120.200 0.045 0.000 2.171 163 E HA -0.254 4.096 4.350 -0.000 0.000 0.197 163 E C 1.343 177.964 176.600 0.035 0.000 0.997 163 E CA 1.946 58.371 56.400 0.043 0.000 0.810 163 E CB -1.358 28.370 29.700 0.047 0.000 0.738 163 E HN 0.711 nan 8.360 nan 0.000 0.467 164 N N -0.403 118.309 118.700 0.021 0.000 2.571 164 N HA -0.131 4.609 4.740 -0.000 0.000 0.189 164 N C 0.771 176.172 175.510 -0.181 0.000 1.154 164 N CA 0.955 53.971 53.050 -0.058 0.000 0.907 164 N CB -0.314 38.126 38.487 -0.079 0.000 0.977 164 N HN 0.608 nan 8.380 nan 0.000 0.449 165 H N -0.033 119.008 119.070 -0.048 0.000 2.505 165 H HA 0.373 4.928 4.556 -0.000 0.000 0.289 165 H C -0.205 175.060 175.328 -0.105 0.000 1.052 165 H CA -0.181 55.817 56.048 -0.083 0.000 1.156 165 H CB 0.828 30.523 29.762 -0.112 0.000 1.507 165 H HN 0.180 nan 8.280 nan 0.000 0.548 166 I N 2.141 122.698 120.570 -0.022 0.000 2.411 166 I HA 0.182 4.352 4.170 -0.000 0.000 0.284 166 I C -0.006 176.072 176.117 -0.065 0.000 1.012 166 I CA -0.892 60.367 61.300 -0.069 0.000 1.119 166 I CB 1.844 39.800 38.000 -0.073 0.000 1.261 166 I HN -0.186 nan 8.210 nan 0.000 0.448 167 V N 2.408 122.242 119.914 -0.133 0.000 3.046 167 V HA 0.636 4.756 4.120 -0.000 0.000 0.316 167 V C -1.144 174.723 176.094 -0.377 0.000 1.104 167 V CA -0.765 61.471 62.300 -0.107 0.000 1.006 167 V CB 2.306 34.121 31.823 -0.014 0.000 1.058 167 V HN 0.444 nan 8.190 nan 0.000 0.440 168 F N 1.616 121.624 119.950 0.096 0.000 2.434 168 F HA 0.634 5.161 4.527 -0.000 0.000 0.367 168 F C -2.316 173.515 175.800 0.051 0.000 1.093 168 F CA -2.062 55.981 58.000 0.072 0.000 1.085 168 F CB 1.339 40.378 39.000 0.065 0.000 1.322 168 F HN 0.357 nan 8.300 nan 0.000 0.452 169 P HA -0.004 nan 4.420 nan 0.000 0.265 169 P C -0.431 176.939 177.300 0.117 0.000 1.187 169 P CA -0.053 63.115 63.100 0.114 0.000 0.766 169 P CB 0.608 32.365 31.700 0.095 0.000 0.820 170 V N 6.030 126.004 119.914 0.101 0.000 2.488 170 V HA 0.163 4.283 4.120 -0.000 0.000 0.277 170 V C -1.885 174.245 176.094 0.060 0.000 1.046 170 V CA -1.547 60.799 62.300 0.078 0.000 0.986 170 V CB 0.462 32.328 31.823 0.070 0.000 0.989 170 V HN 0.558 nan 8.190 nan 0.000 0.475 171 P HA 0.270 nan 4.420 nan 0.000 0.266 171 P C -0.398 176.904 177.300 0.004 0.000 1.195 171 P CA 0.294 63.389 63.100 -0.008 0.000 0.768 171 P CB 0.417 32.088 31.700 -0.049 0.000 0.838 172 I N -1.422 119.148 120.570 0.001 0.000 3.191 172 I HA 0.521 4.691 4.170 -0.000 0.000 0.313 172 I C -0.366 175.730 176.117 -0.035 0.000 1.193 172 I CA -0.787 60.511 61.300 -0.003 0.000 0.968 172 I CB 2.537 40.560 38.000 0.039 0.000 1.262 172 I HN -0.006 nan 8.210 nan 0.000 0.456 173 D N 0.435 120.793 120.400 -0.070 0.000 2.423 173 D HA 0.088 4.728 4.640 -0.000 0.000 0.212 173 D C 0.056 176.288 176.300 -0.113 0.000 1.060 173 D CA 0.569 54.525 54.000 -0.074 0.000 0.872 173 D CB 0.390 41.145 40.800 -0.076 0.000 1.012 173 D HN 0.533 nan 8.370 nan 0.000 0.503 174 Q N -0.223 119.436 119.800 -0.235 0.000 2.330 174 Q HA 0.118 4.458 4.340 -0.000 0.000 0.279 174 Q C 1.076 176.969 176.000 -0.178 0.000 1.024 174 Q CA 0.171 55.755 55.803 -0.364 0.000 0.900 174 Q CB 0.667 28.790 28.738 -1.026 0.000 1.221 174 Q HN 0.178 nan 8.270 nan 0.000 0.396 175 c N 0.167 118.710 118.600 -0.095 0.000 5.863 175 c HA -0.287 4.282 4.570 -0.000 0.000 0.326 175 c C 1.639 175.759 174.090 0.049 0.000 2.414 175 c CA 1.108 57.439 56.329 0.004 0.000 2.178 175 c CB -2.545 39.968 42.510 0.006 0.000 3.209 175 c HN 0.996 nan 8.230 nan 0.000 0.277 176 I N -1.060 119.552 120.570 0.070 0.000 3.728 176 I HA 0.244 4.413 4.170 -0.000 0.000 0.307 176 I C 0.508 176.718 176.117 0.156 0.000 1.276 176 I CA 0.652 62.028 61.300 0.126 0.000 1.285 176 I CB -0.242 37.886 38.000 0.213 0.000 1.038 176 I HN 0.280 nan 8.210 nan 0.000 0.445 177 D N 0.000 120.473 120.400 0.121 0.000 6.856 177 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 177 D CA 0.000 54.072 54.000 0.121 0.000 0.868 177 D CB 0.000 40.850 40.800 0.084 0.000 0.688 177 D HN 0.000 nan 8.370 nan 0.000 0.683