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 3fw4_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 0.000 174.611 174.600 0.018 0.000 1.055 5 S CA 0.000 58.218 58.200 0.030 0.000 1.107 5 S CB 0.000 63.211 63.200 0.019 0.000 0.593 6 D N 2.162 122.570 120.400 0.014 0.000 2.424 6 D HA 0.423 5.062 4.640 -0.000 0.000 0.244 6 D C -0.383 175.921 176.300 0.007 0.000 1.134 6 D CA 0.565 54.567 54.000 0.003 0.000 0.881 6 D CB 0.662 41.464 40.800 0.004 0.000 1.191 6 D HN 0.391 nan 8.370 nan 0.000 0.445 7 L N 2.157 123.373 121.223 -0.013 0.000 2.346 7 L HA 0.443 4.783 4.340 -0.000 0.000 0.274 7 L C 0.295 177.159 176.870 -0.010 0.000 1.007 7 L CA -1.044 53.788 54.840 -0.013 0.000 0.818 7 L CB 1.751 43.777 42.059 -0.055 0.000 1.284 7 L HN 0.186 nan 8.230 nan 0.000 0.424 8 I N 4.675 125.235 120.570 -0.016 0.000 2.598 8 I HA 0.058 4.228 4.170 -0.000 0.000 0.284 8 I C -1.733 174.450 176.117 0.110 0.000 1.140 8 I CA -1.349 59.958 61.300 0.011 0.000 1.420 8 I CB 0.433 38.408 38.000 -0.042 0.000 1.387 8 I HN 0.300 nan 8.210 nan 0.000 0.553 9 P HA 0.071 nan 4.420 nan 0.000 0.269 9 P C -0.551 176.725 177.300 -0.041 0.000 1.209 9 P CA -0.387 62.718 63.100 0.008 0.000 0.776 9 P CB 0.617 32.290 31.700 -0.045 0.000 0.876 10 A N 4.972 127.732 122.820 -0.101 0.000 2.498 10 A HA 0.352 4.672 4.320 -0.000 0.000 0.239 10 A C -1.690 175.635 177.584 -0.431 0.000 1.068 10 A CA -0.811 50.973 52.037 -0.421 0.000 0.766 10 A CB -1.265 17.653 19.000 -0.137 0.000 1.003 10 A HN 0.464 nan 8.150 nan 0.000 0.497 11 P HA 0.328 nan 4.420 nan 0.000 0.276 11 P C -2.693 174.441 177.300 -0.277 0.000 1.252 11 P CA -1.358 61.502 63.100 -0.400 0.000 0.802 11 P CB -0.186 31.231 31.700 -0.471 0.000 1.035 12 P HA 0.146 nan 4.420 nan 0.000 0.271 12 P C 1.156 178.330 177.300 -0.210 0.000 1.216 12 P CA -0.098 62.900 63.100 -0.170 0.000 0.776 12 P CB 0.811 32.431 31.700 -0.133 0.000 0.881 13 L N 1.635 122.750 121.223 -0.180 0.000 2.353 13 L HA -0.177 4.163 4.340 -0.000 0.000 0.220 13 L C 2.456 179.215 176.870 -0.186 0.000 1.133 13 L CA 1.736 56.447 54.840 -0.215 0.000 0.798 13 L CB -0.766 41.206 42.059 -0.145 0.000 0.922 13 L HN 0.487 nan 8.230 nan 0.000 0.445 14 S N -0.460 115.155 115.700 -0.141 0.000 2.442 14 S HA -0.189 4.281 4.470 -0.000 0.000 0.236 14 S C 1.747 176.281 174.600 -0.109 0.000 1.007 14 S CA 0.821 58.956 58.200 -0.109 0.000 0.965 14 S CB -0.219 62.929 63.200 -0.086 0.000 0.773 14 S HN 0.443 nan 8.310 nan 0.000 0.504 15 K N 0.632 120.942 120.400 -0.149 0.000 2.426 15 K HA 0.228 4.548 4.320 -0.000 0.000 0.193 15 K C -0.556 175.975 176.600 -0.114 0.000 1.028 15 K CA 0.111 56.315 56.287 -0.138 0.000 1.047 15 K CB 0.414 32.798 32.500 -0.194 0.000 0.821 15 K HN 0.239 nan 8.250 nan 0.000 0.513 16 V N 3.695 123.500 119.914 -0.182 0.000 2.293 16 V HA 0.194 4.314 4.120 -0.000 0.000 0.275 16 V C -2.351 173.680 176.094 -0.104 0.000 1.021 16 V CA -2.141 60.064 62.300 -0.158 0.000 0.815 16 V CB 0.765 32.219 31.823 -0.616 0.000 1.025 16 V HN 0.006 nan 8.190 nan 0.000 0.448 17 P HA 0.169 nan 4.420 nan 0.000 0.269 17 P C -0.777 176.456 177.300 -0.111 0.000 1.217 17 P CA -0.284 62.768 63.100 -0.081 0.000 0.783 17 P CB 0.614 32.255 31.700 -0.098 0.000 0.898 18 L N 1.682 122.846 121.223 -0.097 0.000 2.333 18 L HA 0.400 4.739 4.340 -0.000 0.000 0.280 18 L C -0.423 176.405 176.870 -0.070 0.000 1.004 18 L CA -0.997 53.780 54.840 -0.105 0.000 0.820 18 L CB 1.500 43.496 42.059 -0.105 0.000 1.247 18 L HN 0.182 nan 8.230 nan 0.000 0.416 19 Q N 3.102 122.863 119.800 -0.065 0.000 2.263 19 Q HA 0.024 4.364 4.340 -0.000 0.000 0.289 19 Q C -0.444 175.600 176.000 0.073 0.000 1.061 19 Q CA 0.867 56.679 55.803 0.015 0.000 0.927 19 Q CB 0.351 29.133 28.738 0.073 0.000 1.154 19 Q HN 0.708 nan 8.270 nan 0.000 0.378 20 Q N 4.029 123.873 119.800 0.074 0.000 2.332 20 Q HA 0.028 4.368 4.340 -0.000 0.000 0.263 20 Q C -0.467 175.613 176.000 0.133 0.000 0.979 20 Q CA 0.146 55.996 55.803 0.079 0.000 0.885 20 Q CB 0.428 29.199 28.738 0.056 0.000 1.218 20 Q HN 0.850 nan 8.270 nan 0.000 0.405 21 N N 3.177 121.948 118.700 0.119 0.000 2.696 21 N HA -0.263 4.477 4.740 -0.000 0.000 0.256 21 N C -1.422 174.201 175.510 0.188 0.000 1.031 21 N CA 0.524 53.647 53.050 0.121 0.000 0.730 21 N CB -1.276 37.258 38.487 0.079 0.000 0.894 21 N HN 0.609 nan 8.380 nan 0.000 0.544 22 F N 0.995 121.000 119.950 0.091 0.000 2.578 22 F HA 0.130 4.657 4.527 -0.000 0.000 0.376 22 F C 0.859 176.753 175.800 0.156 0.000 1.085 22 F CA 0.185 58.284 58.000 0.165 0.000 1.260 22 F CB 0.508 39.558 39.000 0.082 0.000 1.095 22 F HN 0.259 nan 8.300 nan 0.000 0.573 23 Q N 5.633 125.055 119.800 -0.631 0.000 2.425 23 Q HA 0.101 4.441 4.340 -0.000 0.000 0.254 23 Q C 0.447 176.029 176.000 -0.697 0.000 1.032 23 Q CA -0.641 54.822 55.803 -0.567 0.000 0.798 23 Q CB 1.072 29.443 28.738 -0.611 0.000 1.210 23 Q HN 0.743 nan 8.270 nan 0.000 0.491 24 D N 2.186 122.377 120.400 -0.348 0.000 2.178 24 D HA -0.251 4.389 4.640 -0.000 0.000 0.201 24 D C 1.192 177.614 176.300 0.203 0.000 0.980 24 D CA 1.462 55.526 54.000 0.106 0.000 0.842 24 D CB -0.087 40.886 40.800 0.288 0.000 0.948 24 D HN 0.511 nan 8.370 nan 0.000 0.472 25 N N 0.762 119.485 118.700 0.038 0.000 2.142 25 N HA -0.210 4.530 4.740 -0.000 0.000 0.186 25 N C 1.571 177.108 175.510 0.045 0.000 1.023 25 N CA 1.143 54.223 53.050 0.049 0.000 0.852 25 N CB -0.539 37.938 38.487 -0.017 0.000 0.998 25 N HN 0.198 nan 8.380 nan 0.000 0.424 26 Q N -0.287 119.474 119.800 -0.065 0.000 2.172 26 Q HA 0.041 4.381 4.340 -0.000 0.000 0.200 26 Q C 1.561 177.703 176.000 0.238 0.000 0.964 26 Q CA 0.462 56.222 55.803 -0.071 0.000 0.855 26 Q CB -0.403 28.035 28.738 -0.500 0.000 0.918 26 Q HN 0.470 nan 8.270 nan 0.000 0.444 27 F N 2.324 122.421 119.950 0.245 0.000 2.558 27 F HA -0.059 4.468 4.527 0.000 0.000 0.298 27 F C 1.365 177.378 175.800 0.355 0.000 1.119 27 F CA -0.052 58.226 58.000 0.464 0.000 1.451 27 F CB 0.345 39.633 39.000 0.479 0.000 1.091 27 F HN 0.049 nan 8.300 nan 0.000 0.563 28 Q N 0.548 120.539 119.800 0.317 0.000 2.443 28 Q HA 0.496 4.836 4.340 -0.000 0.000 0.232 28 Q C 0.409 176.385 176.000 -0.041 0.000 1.026 28 Q CA 0.176 56.117 55.803 0.231 0.000 0.924 28 Q CB 1.180 30.126 28.738 0.347 0.000 1.256 28 Q HN 0.294 nan 8.270 nan 0.000 0.519 29 G N 0.564 109.324 108.800 -0.066 0.000 2.396 29 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.254 29 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.254 29 G C -1.513 173.183 174.900 -0.340 0.000 1.248 29 G CA -0.400 44.562 45.100 -0.230 0.000 1.033 29 G HN 0.751 nan 8.290 nan 0.000 0.502 30 K N -0.394 119.728 120.400 -0.464 0.000 2.172 30 K HA 0.543 4.863 4.320 -0.000 0.000 0.276 30 K C -1.138 175.017 176.600 -0.740 0.000 1.013 30 K CA -0.606 55.387 56.287 -0.491 0.000 0.913 30 K CB 0.734 32.967 32.500 -0.445 0.000 1.055 30 K HN 0.440 nan 8.250 nan 0.000 0.461 31 W N 3.145 124.141 121.300 -0.506 0.000 2.702 31 W HA 0.319 4.979 4.660 -0.000 0.000 0.331 31 W C -0.883 175.350 176.519 -0.477 0.000 1.049 31 W CA -0.735 56.299 57.345 -0.518 0.000 1.230 31 W CB 1.009 29.936 29.460 -0.889 0.000 1.408 31 W HN 0.442 nan 8.180 nan 0.000 0.492 32 Y N 1.336 121.711 120.300 0.125 0.000 2.310 32 Y HA 0.405 4.955 4.550 -0.000 0.000 0.326 32 Y C 0.436 176.408 175.900 0.121 0.000 1.151 32 Y CA -1.015 57.124 58.100 0.064 0.000 1.195 32 Y CB 0.822 39.306 38.460 0.040 0.000 1.210 32 Y HN -0.016 nan 8.280 nan 0.000 0.483 33 V N 4.847 124.814 119.914 0.088 0.000 2.313 33 V HA 0.005 4.125 4.120 -0.000 0.000 0.252 33 V C 0.804 176.889 176.094 -0.016 0.000 1.112 33 V CA -0.176 62.096 62.300 -0.046 0.000 0.984 33 V CB -0.142 31.355 31.823 -0.542 0.000 1.157 33 V HN 0.858 nan 8.190 nan 0.000 0.493 34 V N 1.810 121.746 119.914 0.036 0.000 3.354 34 V HA 0.517 4.637 4.120 -0.000 0.000 0.258 34 V C 0.868 176.973 176.094 0.017 0.000 1.159 34 V CA 0.920 63.254 62.300 0.057 0.000 1.125 34 V CB -0.067 31.813 31.823 0.095 0.000 0.774 34 V HN 0.702 nan 8.190 nan 0.000 0.464 35 G N -0.044 108.608 108.800 -0.246 0.000 2.719 35 G HA2 0.652 4.612 3.960 -0.000 0.000 0.298 35 G HA3 0.652 4.612 3.960 -0.000 0.000 0.298 35 G C -1.913 172.715 174.900 -0.452 0.000 1.411 35 G CA -0.528 44.219 45.100 -0.588 0.000 0.991 35 G HN 0.211 nan 8.290 nan 0.000 0.509 36 L N 1.232 122.352 121.223 -0.172 0.000 2.470 36 L HA 0.798 5.138 4.340 -0.000 0.000 0.268 36 L C -0.629 176.324 176.870 0.138 0.000 0.964 36 L CA -0.790 54.085 54.840 0.060 0.000 0.839 36 L CB 1.889 43.974 42.059 0.043 0.000 1.276 36 L HN 0.874 nan 8.230 nan 0.000 0.403 37 A N 2.923 125.859 122.820 0.195 0.000 2.539 37 A HA 1.005 5.325 4.320 -0.000 0.000 0.296 37 A C -0.627 176.923 177.584 -0.055 0.000 1.073 37 A CA 0.088 52.146 52.037 0.034 0.000 0.700 37 A CB 2.115 21.066 19.000 -0.082 0.000 1.296 37 A HN 0.959 nan 8.150 nan 0.000 0.405 38 G N 0.104 108.812 108.800 -0.153 0.000 2.328 38 G HA2 0.416 4.376 3.960 -0.000 0.000 0.295 38 G HA3 0.416 4.376 3.960 -0.000 0.000 0.295 38 G C -0.113 174.579 174.900 -0.345 0.000 1.413 38 G CA 0.106 44.945 45.100 -0.435 0.000 0.817 38 G HN 1.244 nan 8.290 nan 0.000 0.546 39 N N -0.755 117.574 118.700 -0.619 0.000 2.494 39 N HA 0.174 4.914 4.740 -0.000 0.000 0.182 39 N C 1.406 176.958 175.510 0.070 0.000 1.076 39 N CA 1.444 54.328 53.050 -0.277 0.000 0.908 39 N CB 0.235 38.601 38.487 -0.202 0.000 0.967 39 N HN 0.924 nan 8.380 nan 0.000 0.449 40 A N -0.046 122.814 122.820 0.066 0.000 2.503 40 A HA 0.364 4.684 4.320 -0.000 0.000 0.263 40 A C 0.071 177.649 177.584 -0.010 0.000 1.258 40 A CA -0.430 51.656 52.037 0.081 0.000 0.936 40 A CB 0.184 19.189 19.000 0.007 0.000 1.070 40 A HN 0.126 nan 8.150 nan 0.000 0.522 41 I N 1.303 121.876 120.570 0.006 0.000 2.315 41 I HA 0.373 4.543 4.170 -0.000 0.000 0.291 41 I C -0.709 175.284 176.117 -0.207 0.000 1.006 41 I CA -0.351 60.908 61.300 -0.068 0.000 1.265 41 I CB 0.881 38.853 38.000 -0.046 0.000 1.387 41 I HN -0.094 nan 8.210 nan 0.000 0.475 42 L N 6.332 127.423 121.223 -0.219 0.000 2.385 42 L HA 0.494 4.834 4.340 -0.000 0.000 0.273 42 L C 0.513 177.288 176.870 -0.157 0.000 0.990 42 L CA -0.905 53.755 54.840 -0.300 0.000 0.821 42 L CB 2.226 44.131 42.059 -0.255 0.000 1.279 42 L HN 0.721 nan 8.230 nan 0.000 0.412 43 R N 1.538 121.958 120.500 -0.133 0.000 2.537 43 R HA 0.227 4.567 4.340 -0.000 0.000 0.280 43 R C -0.660 175.614 176.300 -0.043 0.000 1.058 43 R CA 0.080 56.148 56.100 -0.053 0.000 1.057 43 R CB 0.520 30.809 30.300 -0.019 0.000 0.973 43 R HN 0.666 nan 8.270 nan 0.000 0.438 44 E N 3.760 123.949 120.200 -0.018 0.000 2.402 44 E HA 0.078 4.428 4.350 -0.000 0.000 0.244 44 E C -0.792 175.811 176.600 0.004 0.000 0.945 44 E CA -0.414 55.977 56.400 -0.014 0.000 0.774 44 E CB 1.654 31.341 29.700 -0.022 0.000 1.296 44 E HN 0.594 nan 8.360 nan 0.000 0.414 45 D N 1.802 122.206 120.400 0.007 0.000 2.264 45 D HA -0.128 4.512 4.640 -0.000 0.000 0.208 45 D C 1.986 178.294 176.300 0.013 0.000 0.966 45 D CA 1.468 55.478 54.000 0.016 0.000 0.864 45 D CB 0.272 41.082 40.800 0.016 0.000 0.933 45 D HN 0.474 nan 8.370 nan 0.000 0.499 46 K N 0.546 120.949 120.400 0.005 0.000 2.001 46 K HA -0.070 4.250 4.320 -0.000 0.000 0.208 46 K C 1.052 177.656 176.600 0.005 0.000 1.048 46 K CA 1.564 57.853 56.287 0.003 0.000 0.932 46 K CB -0.315 32.184 32.500 -0.003 0.000 0.715 46 K HN 0.123 nan 8.250 nan 0.000 0.437 47 D N 0.178 120.580 120.400 0.002 0.000 2.412 47 D HA 0.333 4.973 4.640 -0.000 0.000 0.276 47 D C -2.888 173.419 176.300 0.012 0.000 1.196 47 D CA -2.381 51.622 54.000 0.004 0.000 0.905 47 D CB 1.023 41.818 40.800 -0.009 0.000 1.081 47 D HN 0.111 nan 8.370 nan 0.000 0.502 48 P HA 0.044 nan 4.420 nan 0.000 0.266 48 P C -0.459 176.871 177.300 0.050 0.000 1.193 48 P CA -0.152 62.972 63.100 0.041 0.000 0.770 48 P CB 0.469 32.202 31.700 0.054 0.000 0.836 49 Q N 2.526 122.360 119.800 0.056 0.000 2.263 49 Q HA -0.021 4.319 4.340 -0.000 0.000 0.289 49 Q C -0.361 175.706 176.000 0.113 0.000 1.061 49 Q CA 0.897 56.746 55.803 0.076 0.000 0.927 49 Q CB 0.112 28.899 28.738 0.081 0.000 1.154 49 Q HN 0.201 nan 8.270 nan 0.000 0.378 50 K N 3.772 124.251 120.400 0.132 0.000 2.144 50 K HA 0.205 4.525 4.320 -0.000 0.000 0.270 50 K C -0.065 176.676 176.600 0.234 0.000 1.005 50 K CA -0.545 55.843 56.287 0.168 0.000 0.932 50 K CB 0.927 33.535 32.500 0.180 0.000 1.021 50 K HN 0.695 nan 8.250 nan 0.000 0.462 51 M N 4.063 123.785 119.600 0.202 0.000 2.252 51 M HA 0.034 4.514 4.480 -0.000 0.000 0.348 51 M C -1.002 175.478 176.300 0.300 0.000 1.334 51 M CA 0.242 55.663 55.300 0.202 0.000 1.071 51 M CB 0.162 32.843 32.600 0.135 0.000 1.763 51 M HN 0.542 nan 8.290 nan 0.000 0.452 52 Y N 3.175 123.589 120.300 0.190 0.000 2.630 52 Y HA 0.923 5.473 4.550 -0.000 0.000 0.337 52 Y C -1.255 174.741 175.900 0.160 0.000 1.051 52 Y CA -1.361 56.846 58.100 0.178 0.000 1.121 52 Y CB 0.852 39.443 38.460 0.218 0.000 1.299 52 Y HN 0.709 nan 8.280 nan 0.000 0.498 53 A N 0.552 123.449 122.820 0.129 0.000 2.384 53 A HA 0.859 5.179 4.320 -0.000 0.000 0.312 53 A C -1.155 176.371 177.584 -0.096 0.000 1.113 53 A CA -0.810 51.170 52.037 -0.095 0.000 0.779 53 A CB 1.394 20.254 19.000 -0.234 0.000 1.307 53 A HN 0.796 nan 8.150 nan 0.000 0.436 54 T N 1.454 115.911 114.554 -0.162 0.000 2.928 54 T HA 0.511 4.861 4.350 -0.000 0.000 0.296 54 T C -0.966 173.620 174.700 -0.190 0.000 1.000 54 T CA -0.022 61.971 62.100 -0.178 0.000 0.989 54 T CB 0.673 69.515 68.868 -0.043 0.000 1.005 54 T HN 0.393 nan 8.240 nan 0.000 0.442 55 I N 3.202 123.618 120.570 -0.256 0.000 2.321 55 I HA 0.343 4.513 4.170 -0.000 0.000 0.291 55 I C -0.735 175.234 176.117 -0.246 0.000 0.998 55 I CA -0.556 60.628 61.300 -0.194 0.000 1.227 55 I CB 0.584 38.477 38.000 -0.177 0.000 1.368 55 I HN 0.595 nan 8.210 nan 0.000 0.466 56 Y N 4.941 125.133 120.300 -0.180 0.000 2.404 56 Y HA 0.404 4.954 4.550 0.000 0.000 0.344 56 Y C 0.233 176.146 175.900 0.021 0.000 0.970 56 Y CA -0.417 57.574 58.100 -0.181 0.000 1.180 56 Y CB 0.805 39.060 38.460 -0.342 0.000 1.138 56 Y HN 0.491 nan 8.280 nan 0.000 0.510 57 E N 4.412 124.741 120.200 0.214 0.000 2.114 57 E HA 0.247 4.597 4.350 -0.000 0.000 0.266 57 E C -0.909 175.895 176.600 0.340 0.000 0.896 57 E CA -0.637 55.894 56.400 0.218 0.000 0.750 57 E CB 1.757 31.500 29.700 0.072 0.000 1.121 57 E HN 0.537 nan 8.360 nan 0.000 0.413 58 L N 3.804 125.216 121.223 0.315 0.000 2.410 58 L HA 0.178 4.518 4.340 -0.000 0.000 0.273 58 L C -0.113 176.792 176.870 0.058 0.000 1.144 58 L CA 0.275 55.191 54.840 0.127 0.000 0.863 58 L CB 0.349 42.469 42.059 0.101 0.000 1.140 58 L HN 0.403 nan 8.230 nan 0.000 0.463 59 K N 2.467 122.876 120.400 0.016 0.000 2.132 59 K HA 0.325 4.645 4.320 -0.000 0.000 0.241 59 K C 1.078 177.684 176.600 0.010 0.000 1.000 59 K CA 0.192 56.492 56.287 0.022 0.000 0.911 59 K CB 0.896 33.415 32.500 0.032 0.000 1.093 59 K HN 0.617 nan 8.250 nan 0.000 0.460 60 E N 1.142 121.351 120.200 0.016 0.000 2.153 60 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 60 E C 1.129 177.739 176.600 0.016 0.000 0.988 60 E CA 1.934 58.342 56.400 0.014 0.000 0.811 60 E CB -0.842 28.866 29.700 0.014 0.000 0.746 60 E HN 0.789 nan 8.360 nan 0.000 0.466 61 D N -0.752 119.661 120.400 0.022 0.000 2.352 61 D HA -0.063 4.577 4.640 -0.000 0.000 0.232 61 D C 0.520 176.840 176.300 0.033 0.000 1.055 61 D CA 0.666 54.684 54.000 0.030 0.000 0.891 61 D CB 0.346 41.169 40.800 0.039 0.000 0.897 61 D HN 0.177 nan 8.370 nan 0.000 0.529 62 K N -0.925 119.484 120.400 0.015 0.000 3.553 62 K HA -0.155 4.165 4.320 -0.000 0.000 0.303 62 K C 0.239 176.835 176.600 -0.006 0.000 1.327 62 K CA 1.054 57.340 56.287 -0.002 0.000 0.983 62 K CB -2.829 29.688 32.500 0.029 0.000 1.275 62 K HN 0.578 nan 8.250 nan 0.000 0.453 63 S N -0.382 115.338 115.700 0.035 0.000 2.632 63 S HA 0.565 5.035 4.470 -0.000 0.000 0.267 63 S C 0.098 174.707 174.600 0.015 0.000 1.276 63 S CA -0.658 57.600 58.200 0.097 0.000 0.998 63 S CB 0.915 64.207 63.200 0.154 0.000 0.953 63 S HN 0.170 nan 8.310 nan 0.000 0.547 64 Y N 0.646 121.056 120.300 0.182 0.000 2.330 64 Y HA 0.379 4.929 4.550 -0.000 0.000 0.336 64 Y C 0.577 176.462 175.900 -0.025 0.000 1.036 64 Y CA -0.903 57.248 58.100 0.085 0.000 1.125 64 Y CB 1.234 39.733 38.460 0.066 0.000 1.194 64 Y HN 0.614 nan 8.280 nan 0.000 0.469 65 N N 2.780 121.554 118.700 0.123 0.000 2.406 65 N HA 0.215 4.955 4.740 -0.000 0.000 0.251 65 N C -1.262 174.141 175.510 -0.178 0.000 1.069 65 N CA -0.069 52.966 53.050 -0.025 0.000 0.947 65 N CB 1.312 39.792 38.487 -0.012 0.000 1.111 65 N HN 0.281 nan 8.380 nan 0.000 0.497 66 V N 2.640 122.324 119.914 -0.383 0.000 2.347 66 V HA 0.366 4.486 4.120 -0.000 0.000 0.280 66 V C 0.302 176.109 176.094 -0.479 0.000 1.021 66 V CA -0.503 61.397 62.300 -0.668 0.000 0.847 66 V CB 1.329 32.422 31.823 -1.218 0.000 0.990 66 V HN 0.476 nan 8.190 nan 0.000 0.444 67 T N 3.611 117.910 114.554 -0.426 0.000 2.792 67 T HA 0.495 4.845 4.350 -0.000 0.000 0.280 67 T C -0.091 174.333 174.700 -0.460 0.000 0.990 67 T CA -0.375 61.509 62.100 -0.360 0.000 0.960 67 T CB 1.460 70.204 68.868 -0.208 0.000 0.939 67 T HN 0.598 nan 8.240 nan 0.000 0.439 68 S N 1.939 117.184 115.700 -0.759 0.000 2.532 68 S HA 0.754 5.224 4.470 -0.000 0.000 0.301 68 S C -0.512 173.521 174.600 -0.945 0.000 1.083 68 S CA -0.744 56.876 58.200 -0.966 0.000 1.025 68 S CB 1.442 63.713 63.200 -1.549 0.000 1.056 68 S HN 0.523 nan 8.310 nan 0.000 0.494 69 V N 3.033 122.660 119.914 -0.478 0.000 2.577 69 V HA 0.742 4.862 4.120 -0.000 0.000 0.303 69 V C -0.411 175.691 176.094 0.013 0.000 1.042 69 V CA -0.846 61.282 62.300 -0.286 0.000 0.872 69 V CB 1.199 32.897 31.823 -0.208 0.000 0.998 69 V HN 0.784 nan 8.190 nan 0.000 0.423 70 L N 1.647 122.954 121.223 0.141 0.000 2.393 70 L HA 0.780 5.120 4.340 -0.000 0.000 0.260 70 L C -0.991 175.991 176.870 0.188 0.000 1.002 70 L CA -0.818 54.169 54.840 0.246 0.000 0.818 70 L CB 1.333 43.571 42.059 0.298 0.000 1.369 70 L HN 0.738 nan 8.230 nan 0.000 0.412 71 F N 1.614 121.589 119.950 0.041 0.000 2.404 71 F HA 0.759 5.286 4.527 -0.000 0.000 0.358 71 F C 0.387 176.192 175.800 0.007 0.000 1.120 71 F CA -0.252 57.755 58.000 0.011 0.000 1.144 71 F CB 0.684 39.699 39.000 0.025 0.000 1.133 71 F HN 0.951 nan 8.300 nan 0.000 0.495 72 R N 4.451 124.715 120.500 -0.394 0.000 2.548 72 R HA 0.532 4.872 4.340 -0.000 0.000 0.280 72 R C -0.176 175.892 176.300 -0.387 0.000 1.061 72 R CA -0.205 55.670 56.100 -0.375 0.000 0.915 72 R CB 0.919 31.105 30.300 -0.190 0.000 1.210 72 R HN 1.170 nan 8.270 nan 0.000 0.442 73 K N 0.343 120.521 120.400 -0.371 0.000 3.096 73 K HA -0.245 4.075 4.320 -0.000 0.000 0.266 73 K C 0.593 177.046 176.600 -0.245 0.000 1.043 73 K CA 1.962 58.100 56.287 -0.248 0.000 0.758 73 K CB -3.024 29.387 32.500 -0.150 0.000 1.260 73 K HN 1.946 nan 8.250 nan 0.000 0.481 74 K N -2.578 117.567 120.400 -0.424 0.000 3.274 74 K HA -0.203 4.117 4.320 -0.000 0.000 0.300 74 K C 0.234 176.873 176.600 0.065 0.000 1.230 74 K CA 2.248 58.432 56.287 -0.172 0.000 0.884 74 K CB -1.936 30.567 32.500 0.005 0.000 1.242 74 K HN 1.132 nan 8.250 nan 0.000 0.467 75 K N -1.437 118.928 120.400 -0.058 0.000 2.443 75 K HA 0.562 4.882 4.320 -0.000 0.000 0.251 75 K C -0.360 176.342 176.600 0.170 0.000 0.972 75 K CA -0.682 55.671 56.287 0.108 0.000 0.833 75 K CB 2.319 34.842 32.500 0.038 0.000 1.317 75 K HN 0.168 nan 8.250 nan 0.000 0.441 76 c N 2.213 120.911 118.600 0.164 0.000 2.281 76 c HA 0.252 4.822 4.570 -0.000 0.000 0.336 76 c C -0.494 173.520 174.090 -0.128 0.000 1.217 76 c CA -0.835 55.498 56.329 0.005 0.000 1.730 76 c CB -0.981 41.493 42.510 -0.059 0.000 2.338 76 c HN 0.563 nan 8.230 nan 0.000 0.521 77 D N 2.380 122.714 120.400 -0.110 0.000 2.280 77 D HA 0.381 5.021 4.640 -0.000 0.000 0.243 77 D C -0.521 175.792 176.300 0.022 0.000 1.129 77 D CA 0.169 54.178 54.000 0.015 0.000 0.848 77 D CB 0.553 41.387 40.800 0.057 0.000 1.107 77 D HN 0.478 nan 8.370 nan 0.000 0.471 78 Y N 1.218 121.676 120.300 0.262 0.000 2.420 78 Y HA 0.602 5.152 4.550 -0.000 0.000 0.334 78 Y C -0.164 175.960 175.900 0.374 0.000 1.094 78 Y CA -1.056 57.164 58.100 0.199 0.000 1.126 78 Y CB 1.379 39.873 38.460 0.056 0.000 1.217 78 Y HN 0.434 nan 8.280 nan 0.000 0.462 79 W N 1.052 122.426 121.300 0.124 0.000 3.256 79 W HA 0.817 5.477 4.660 -0.000 0.000 0.324 79 W C -2.493 174.050 176.519 0.040 0.000 1.196 79 W CA -1.128 56.256 57.345 0.065 0.000 1.206 79 W CB 0.463 29.941 29.460 0.029 0.000 1.385 79 W HN 0.254 nan 8.180 nan 0.000 0.522 80 I N 3.329 123.985 120.570 0.143 0.000 2.474 80 I HA 0.646 4.816 4.170 -0.000 0.000 0.294 80 I C -0.015 176.151 176.117 0.082 0.000 1.005 80 I CA -1.124 60.179 61.300 0.005 0.000 1.113 80 I CB 1.172 39.173 38.000 0.001 0.000 1.289 80 I HN 0.602 nan 8.210 nan 0.000 0.436 81 R N 1.698 122.177 120.500 -0.034 0.000 2.807 81 R HA 0.673 5.013 4.340 -0.000 0.000 0.276 81 R C -0.828 175.450 176.300 -0.037 0.000 0.979 81 R CA -0.708 55.410 56.100 0.030 0.000 0.928 81 R CB 2.173 32.480 30.300 0.011 0.000 1.191 81 R HN 0.730 nan 8.270 nan 0.000 0.471 82 T N 2.641 117.268 114.554 0.122 0.000 2.756 82 T HA 0.454 4.804 4.350 -0.000 0.000 0.290 82 T C -0.206 174.740 174.700 0.410 0.000 0.985 82 T CA -0.262 61.938 62.100 0.167 0.000 0.955 82 T CB 0.275 69.240 68.868 0.162 0.000 0.930 82 T HN 0.255 nan 8.240 nan 0.000 0.451 83 F N 2.770 122.810 119.950 0.150 0.000 2.361 83 F HA 0.412 4.939 4.527 0.000 0.000 0.364 83 F C 0.304 176.299 175.800 0.325 0.000 1.120 83 F CA -1.115 57.018 58.000 0.222 0.000 1.102 83 F CB 1.124 40.180 39.000 0.094 0.000 1.183 83 F HN 0.161 nan 8.300 nan 0.000 0.476 84 V N 5.511 125.721 119.914 0.495 0.000 2.481 84 V HA 0.220 4.340 4.120 -0.000 0.000 0.286 84 V C -2.091 174.263 176.094 0.433 0.000 1.042 84 V CA -2.276 60.254 62.300 0.383 0.000 0.928 84 V CB 1.417 33.380 31.823 0.234 0.000 0.986 84 V HN 0.500 nan 8.190 nan 0.000 0.462 85 P HA 0.073 nan 4.420 nan 0.000 0.261 85 P C 0.427 177.708 177.300 -0.032 0.000 1.183 85 P CA 0.677 63.827 63.100 0.083 0.000 0.761 85 P CB 0.411 32.155 31.700 0.074 0.000 0.785 86 G N 1.737 110.418 108.800 -0.200 0.000 2.582 86 G HA2 0.100 4.060 3.960 -0.000 0.000 0.232 86 G HA3 0.100 4.060 3.960 -0.000 0.000 0.232 86 G C 1.131 175.962 174.900 -0.115 0.000 1.458 86 G CA -0.259 44.764 45.100 -0.127 0.000 1.062 86 G HN 0.345 nan 8.290 nan 0.000 0.566 87 S N -0.216 115.425 115.700 -0.098 0.000 2.406 87 S HA 0.048 4.518 4.470 -0.000 0.000 0.228 87 S C 0.739 175.288 174.600 -0.085 0.000 1.020 87 S CA 0.938 59.095 58.200 -0.072 0.000 0.965 87 S CB -0.064 63.103 63.200 -0.055 0.000 0.798 87 S HN 0.424 nan 8.310 nan 0.000 0.488 88 Q N 0.183 119.906 119.800 -0.128 0.000 2.413 88 Q HA 0.445 4.785 4.340 -0.000 0.000 0.276 88 Q C -3.049 172.842 176.000 -0.181 0.000 1.099 88 Q CA -2.784 52.947 55.803 -0.121 0.000 0.814 88 Q CB 0.654 29.328 28.738 -0.106 0.000 1.379 88 Q HN -0.031 nan 8.270 nan 0.000 0.436 89 P HA 0.096 nan 4.420 nan 0.000 0.263 89 P C 0.604 177.785 177.300 -0.199 0.000 1.195 89 P CA 1.163 64.221 63.100 -0.071 0.000 0.762 89 P CB 0.235 31.986 31.700 0.085 0.000 0.799 90 G N 2.088 110.545 108.800 -0.572 0.000 2.218 90 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.216 90 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.216 90 G C -0.069 174.327 174.900 -0.841 0.000 0.994 90 G CA -0.405 44.063 45.100 -1.053 0.000 0.637 90 G HN 0.535 nan 8.290 nan 0.000 0.505 91 E N -0.629 119.087 120.200 -0.808 0.000 2.202 91 E HA 0.734 5.084 4.350 -0.000 0.000 0.272 91 E C -1.024 175.010 176.600 -0.944 0.000 0.951 91 E CA -0.681 55.353 56.400 -0.609 0.000 0.813 91 E CB 1.335 30.837 29.700 -0.330 0.000 1.151 91 E HN 0.167 nan 8.360 nan 0.000 0.398 92 F N -0.090 119.789 119.950 -0.118 0.000 2.601 92 F HA 0.299 4.826 4.527 0.000 0.000 0.309 92 F C 0.322 176.088 175.800 -0.056 0.000 1.089 92 F CA -0.859 57.111 58.000 -0.049 0.000 0.940 92 F CB 2.022 41.012 39.000 -0.017 0.000 1.273 92 F HN 0.310 nan 8.300 nan 0.000 0.450 93 T N -0.447 114.229 114.554 0.203 0.000 2.948 93 T HA 0.716 5.066 4.350 -0.000 0.000 0.285 93 T C -1.056 173.760 174.700 0.193 0.000 1.019 93 T CA -0.827 61.379 62.100 0.178 0.000 1.013 93 T CB 1.813 70.759 68.868 0.131 0.000 1.117 93 T HN 0.494 nan 8.240 nan 0.000 0.533 94 L N 1.607 122.910 121.223 0.133 0.000 2.292 94 L HA 0.642 4.982 4.340 -0.000 0.000 0.284 94 L C 0.692 177.617 176.870 0.093 0.000 1.065 94 L CA 0.059 54.901 54.840 0.004 0.000 0.806 94 L CB 0.499 42.316 42.059 -0.404 0.000 1.175 94 L HN 1.008 nan 8.230 nan 0.000 0.431 95 G N 2.685 111.579 108.800 0.157 0.000 2.442 95 G HA2 0.154 4.114 3.960 -0.000 0.000 0.249 95 G HA3 0.154 4.114 3.960 -0.000 0.000 0.249 95 G C 0.221 175.234 174.900 0.189 0.000 1.263 95 G CA -0.231 44.967 45.100 0.163 0.000 0.846 95 G HN 0.927 nan 8.290 nan 0.000 0.555 96 N N 0.163 118.958 118.700 0.158 0.000 2.705 96 N HA -0.200 4.540 4.740 -0.000 0.000 0.255 96 N C 1.077 176.740 175.510 0.255 0.000 1.008 96 N CA 0.705 53.851 53.050 0.161 0.000 0.742 96 N CB -0.989 37.571 38.487 0.121 0.000 0.906 96 N HN 0.583 nan 8.380 nan 0.000 0.541 97 I N -0.187 120.511 120.570 0.213 0.000 2.454 97 I HA -0.225 3.945 4.170 -0.000 0.000 0.254 97 I C 2.188 178.460 176.117 0.259 0.000 1.156 97 I CA 1.947 63.392 61.300 0.243 0.000 1.433 97 I CB -0.125 37.947 38.000 0.120 0.000 1.082 97 I HN 0.505 nan 8.210 nan 0.000 0.432 98 K N 0.334 120.832 120.400 0.162 0.000 2.209 98 K HA -0.149 4.171 4.320 -0.000 0.000 0.204 98 K C 1.965 178.613 176.600 0.081 0.000 1.048 98 K CA 1.549 57.902 56.287 0.109 0.000 0.940 98 K CB -1.398 31.144 32.500 0.071 0.000 0.729 98 K HN 0.677 nan 8.250 nan 0.000 0.451 99 S N -0.860 114.869 115.700 0.049 0.000 2.561 99 S HA 0.063 4.533 4.470 -0.000 0.000 0.225 99 S C 0.221 174.677 174.600 -0.240 0.000 0.977 99 S CA -0.147 57.982 58.200 -0.119 0.000 0.926 99 S CB -0.564 62.500 63.200 -0.226 0.000 0.769 99 S HN 0.512 nan 8.310 nan 0.000 0.533 100 Y N 2.619 122.931 120.300 0.021 0.000 2.417 100 Y HA 0.510 5.060 4.550 0.000 0.000 0.336 100 Y C -2.610 173.307 175.900 0.029 0.000 0.961 100 Y CA -2.887 55.226 58.100 0.022 0.000 1.215 100 Y CB 0.505 38.978 38.460 0.021 0.000 1.120 100 Y HN 0.102 nan 8.280 nan 0.000 0.499 101 P HA 0.097 nan 4.420 nan 0.000 0.263 101 P C 0.931 178.293 177.300 0.103 0.000 1.195 101 P CA 1.126 64.278 63.100 0.086 0.000 0.762 101 P CB 0.709 32.438 31.700 0.048 0.000 0.799 102 G N 2.183 111.038 108.800 0.092 0.000 2.205 102 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.261 102 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.261 102 G C -0.132 174.834 174.900 0.110 0.000 0.980 102 G CA -0.192 44.962 45.100 0.091 0.000 0.632 102 G HN 0.572 nan 8.290 nan 0.000 0.533 103 L N 2.686 123.990 121.223 0.134 0.000 2.283 103 L HA 0.656 4.995 4.340 -0.000 0.000 0.287 103 L C 1.641 178.585 176.870 0.123 0.000 1.073 103 L CA 1.192 56.116 54.840 0.140 0.000 0.822 103 L CB 1.140 43.287 42.059 0.147 0.000 1.186 103 L HN 0.342 nan 8.230 nan 0.000 0.436 104 T N -0.588 114.033 114.554 0.111 0.000 2.985 104 T HA 0.286 4.636 4.350 -0.000 0.000 0.254 104 T C 0.638 175.396 174.700 0.097 0.000 1.021 104 T CA 0.208 62.364 62.100 0.093 0.000 0.957 104 T CB 0.077 68.988 68.868 0.072 0.000 1.047 104 T HN 0.466 nan 8.240 nan 0.000 0.511 105 S N -0.233 115.538 115.700 0.119 0.000 2.537 105 S HA 0.661 5.131 4.470 -0.000 0.000 0.270 105 S C -2.449 172.268 174.600 0.194 0.000 1.142 105 S CA -0.731 57.543 58.200 0.125 0.000 0.870 105 S CB 1.867 65.117 63.200 0.082 0.000 1.112 105 S HN 0.392 nan 8.310 nan 0.000 0.466 106 Y N 3.070 123.384 120.300 0.022 0.000 2.333 106 Y HA 0.628 5.178 4.550 -0.000 0.000 0.319 106 Y C -2.039 173.859 175.900 -0.004 0.000 1.200 106 Y CA -0.700 57.406 58.100 0.010 0.000 1.084 106 Y CB 1.186 39.632 38.460 -0.023 0.000 1.268 106 Y HN 0.720 nan 8.280 nan 0.000 0.422 107 L N 6.708 127.806 121.223 -0.209 0.000 2.408 107 L HA 0.891 5.231 4.340 -0.000 0.000 0.268 107 L C -1.866 174.844 176.870 -0.267 0.000 0.986 107 L CA -0.796 53.972 54.840 -0.120 0.000 0.820 107 L CB 2.114 44.152 42.059 -0.036 0.000 1.303 107 L HN 0.370 nan 8.230 nan 0.000 0.411 108 V N 4.889 124.678 119.914 -0.208 0.000 2.604 108 V HA 0.676 4.796 4.120 -0.000 0.000 0.305 108 V C -0.446 175.540 176.094 -0.181 0.000 1.043 108 V CA -0.671 61.421 62.300 -0.346 0.000 0.888 108 V CB 1.791 33.378 31.823 -0.393 0.000 0.995 108 V HN 0.795 nan 8.190 nan 0.000 0.429 109 R N 2.993 123.377 120.500 -0.194 0.000 2.514 109 R HA 0.603 4.943 4.340 -0.000 0.000 0.296 109 R C -1.655 174.528 176.300 -0.194 0.000 1.012 109 R CA -0.499 55.511 56.100 -0.150 0.000 0.897 109 R CB 2.067 32.339 30.300 -0.046 0.000 1.184 109 R HN 0.563 nan 8.270 nan 0.000 0.440 110 V N 5.847 125.578 119.914 -0.306 0.000 2.415 110 V HA 0.021 4.141 4.120 -0.000 0.000 0.267 110 V C 1.336 177.300 176.094 -0.218 0.000 1.042 110 V CA -0.021 62.082 62.300 -0.328 0.000 1.000 110 V CB 1.147 32.615 31.823 -0.591 0.000 1.015 110 V HN 0.704 nan 8.190 nan 0.000 0.478 111 V N 3.886 123.705 119.914 -0.158 0.000 2.346 111 V HA 0.015 4.135 4.120 -0.000 0.000 0.244 111 V C 0.924 176.918 176.094 -0.167 0.000 1.037 111 V CA 1.677 63.871 62.300 -0.176 0.000 1.029 111 V CB 0.194 31.863 31.823 -0.258 0.000 0.663 111 V HN 0.998 nan 8.190 nan 0.000 0.454 112 S N -1.971 113.646 115.700 -0.138 0.000 2.543 112 S HA 0.623 5.093 4.470 -0.000 0.000 0.274 112 S C -0.777 173.784 174.600 -0.065 0.000 1.149 112 S CA -0.301 57.846 58.200 -0.088 0.000 0.866 112 S CB 2.425 65.575 63.200 -0.084 0.000 1.111 112 S HN 0.231 nan 8.310 nan 0.000 0.457 113 T N 0.776 115.260 114.554 -0.116 0.000 2.957 113 T HA 0.481 4.831 4.350 -0.000 0.000 0.336 113 T C -0.957 173.511 174.700 -0.388 0.000 1.462 113 T CA -0.362 61.598 62.100 -0.233 0.000 1.073 113 T CB 1.188 69.904 68.868 -0.253 0.000 1.319 113 T HN 0.891 nan 8.240 nan 0.000 0.485 114 N N 2.124 120.595 118.700 -0.382 0.000 2.203 114 N HA 0.127 4.867 4.740 -0.000 0.000 0.207 114 N C 0.642 176.183 175.510 0.051 0.000 1.130 114 N CA 0.063 53.000 53.050 -0.188 0.000 0.861 114 N CB -0.545 37.811 38.487 -0.218 0.000 1.005 114 N HN 0.797 nan 8.380 nan 0.000 0.507 115 Y N -0.396 120.006 120.300 0.171 0.000 3.035 115 Y HA -0.383 4.167 4.550 -0.000 0.000 0.474 115 Y C 1.206 177.174 175.900 0.114 0.000 1.222 115 Y CA 1.731 59.982 58.100 0.251 0.000 2.575 115 Y CB -1.939 36.604 38.460 0.139 0.000 0.874 115 Y HN 0.485 nan 8.280 nan 0.000 0.516 116 N N -0.187 118.608 118.700 0.157 0.000 2.236 116 N HA 0.145 4.885 4.740 -0.000 0.000 0.196 116 N C 0.937 176.448 175.510 0.003 0.000 1.114 116 N CA 1.094 54.157 53.050 0.021 0.000 0.859 116 N CB 0.254 38.757 38.487 0.026 0.000 0.982 116 N HN 0.722 nan 8.380 nan 0.000 0.493 117 Q N -0.994 118.841 119.800 0.058 0.000 2.534 117 Q HA 0.158 4.498 4.340 -0.000 0.000 0.207 117 Q C -0.583 175.623 176.000 0.343 0.000 0.735 117 Q CA 0.193 56.077 55.803 0.135 0.000 0.904 117 Q CB 0.667 29.498 28.738 0.155 0.000 1.294 117 Q HN 0.652 nan 8.270 nan 0.000 0.553 118 H N -1.454 117.830 119.070 0.357 0.000 2.985 118 H HA 0.877 5.433 4.556 -0.000 0.000 0.360 118 H C -1.490 173.896 175.328 0.096 0.000 1.221 118 H CA -0.995 55.232 56.048 0.298 0.000 1.121 118 H CB 1.864 31.715 29.762 0.150 0.000 1.854 118 H HN 0.163 nan 8.280 nan 0.000 0.551 119 A N 1.434 124.293 122.820 0.065 0.000 2.604 119 A HA 0.609 4.929 4.320 -0.000 0.000 0.295 119 A C -1.454 176.098 177.584 -0.053 0.000 1.067 119 A CA -0.937 51.046 52.037 -0.090 0.000 0.683 119 A CB 1.592 20.352 19.000 -0.400 0.000 1.281 119 A HN 0.652 nan 8.150 nan 0.000 0.407 120 M N 1.844 121.413 119.600 -0.051 0.000 2.253 120 M HA 0.520 5.000 4.480 -0.000 0.000 0.314 120 M C -1.410 174.845 176.300 -0.075 0.000 1.019 120 M CA -0.657 54.608 55.300 -0.057 0.000 0.932 120 M CB 2.024 34.614 32.600 -0.017 0.000 1.606 120 M HN 0.434 nan 8.290 nan 0.000 0.430 121 V N 3.616 123.481 119.914 -0.082 0.000 2.588 121 V HA 0.468 4.588 4.120 -0.000 0.000 0.304 121 V C -1.108 174.998 176.094 0.020 0.000 1.042 121 V CA -0.749 61.488 62.300 -0.106 0.000 0.877 121 V CB 2.032 33.756 31.823 -0.165 0.000 0.996 121 V HN 0.716 nan 8.190 nan 0.000 0.425 122 F N 5.273 125.106 119.950 -0.196 0.000 2.408 122 F HA 0.775 5.302 4.527 0.000 0.000 0.344 122 F C -0.947 174.667 175.800 -0.310 0.000 1.112 122 F CA -0.512 57.463 58.000 -0.041 0.000 1.096 122 F CB 0.851 39.876 39.000 0.042 0.000 1.129 122 F HN 0.366 nan 8.300 nan 0.000 0.486 123 F N 4.912 124.491 119.950 -0.618 0.000 2.532 123 F HA 0.529 5.056 4.527 0.000 0.000 0.321 123 F C -0.473 174.860 175.800 -0.777 0.000 1.089 123 F CA -0.933 56.734 58.000 -0.555 0.000 0.926 123 F CB 2.105 40.909 39.000 -0.326 0.000 1.168 123 F HN 0.322 nan 8.300 nan 0.000 0.459 124 K N 3.517 123.684 120.400 -0.389 0.000 2.513 124 K HA 0.509 4.829 4.320 -0.000 0.000 0.251 124 K C -1.636 174.856 176.600 -0.180 0.000 0.939 124 K CA -0.794 55.362 56.287 -0.218 0.000 0.793 124 K CB 1.919 34.379 32.500 -0.067 0.000 1.241 124 K HN 0.785 nan 8.250 nan 0.000 0.431 125 K N 0.694 121.069 120.400 -0.041 0.000 2.512 125 K HA 0.515 4.835 4.320 -0.000 0.000 0.263 125 K C -1.458 175.217 176.600 0.124 0.000 0.966 125 K CA -1.020 55.290 56.287 0.038 0.000 0.851 125 K CB 2.121 34.671 32.500 0.084 0.000 1.395 125 K HN 0.158 nan 8.250 nan 0.000 0.440 126 V N 1.485 121.473 119.914 0.123 0.000 2.326 126 V HA 0.340 4.460 4.120 -0.000 0.000 0.281 126 V C -0.862 175.318 176.094 0.143 0.000 1.015 126 V CA -0.566 61.794 62.300 0.100 0.000 0.823 126 V CB 0.995 32.852 31.823 0.056 0.000 1.009 126 V HN 0.820 nan 8.190 nan 0.000 0.436 127 S N 4.252 120.073 115.700 0.202 0.000 2.473 127 S HA 0.466 4.936 4.470 -0.000 0.000 0.307 127 S C 0.142 174.846 174.600 0.173 0.000 1.094 127 S CA -0.465 57.862 58.200 0.212 0.000 1.070 127 S CB 1.033 64.396 63.200 0.272 0.000 1.019 127 S HN 0.747 nan 8.310 nan 0.000 0.480 128 Q N 2.717 122.588 119.800 0.117 0.000 2.453 128 Q HA -0.256 4.084 4.340 -0.000 0.000 0.294 128 Q C 0.127 176.157 176.000 0.049 0.000 1.295 128 Q CA 1.270 57.122 55.803 0.081 0.000 0.853 128 Q CB -2.765 26.027 28.738 0.090 0.000 1.193 128 Q HN 1.021 nan 8.270 nan 0.000 0.461 129 N N -1.623 117.101 118.700 0.040 0.000 2.753 129 N HA -0.244 4.496 4.740 -0.000 0.000 0.251 129 N C -0.462 175.027 175.510 -0.034 0.000 1.097 129 N CA 1.485 54.540 53.050 0.009 0.000 0.786 129 N CB -0.533 37.958 38.487 0.007 0.000 1.137 129 N HN 0.471 nan 8.380 nan 0.000 0.566 130 R N 0.792 121.251 120.500 -0.069 0.000 2.445 130 R HA 0.352 4.692 4.340 -0.000 0.000 0.308 130 R C -0.435 175.654 176.300 -0.353 0.000 0.961 130 R CA -0.633 55.328 56.100 -0.233 0.000 0.862 130 R CB 1.539 31.647 30.300 -0.321 0.000 1.144 130 R HN 0.183 nan 8.270 nan 0.000 0.447 131 E N 3.336 123.343 120.200 -0.322 0.000 2.046 131 E HA 0.137 4.487 4.350 -0.000 0.000 0.279 131 E C -1.152 175.303 176.600 -0.241 0.000 0.989 131 E CA -0.365 55.919 56.400 -0.192 0.000 0.798 131 E CB 0.529 30.188 29.700 -0.069 0.000 1.086 131 E HN 0.420 nan 8.360 nan 0.000 0.399 132 Y N 3.884 124.222 120.300 0.063 0.000 2.387 132 Y HA 0.409 4.959 4.550 0.000 0.000 0.330 132 Y C -0.094 175.865 175.900 0.098 0.000 1.133 132 Y CA -0.922 57.208 58.100 0.050 0.000 1.152 132 Y CB 0.948 39.395 38.460 -0.021 0.000 1.215 132 Y HN 0.400 nan 8.280 nan 0.000 0.466 133 F N 0.456 120.436 119.950 0.049 0.000 2.599 133 F HA 0.865 5.392 4.527 0.000 0.000 0.311 133 F C -1.442 174.306 175.800 -0.088 0.000 1.076 133 F CA -1.553 56.369 58.000 -0.130 0.000 0.937 133 F CB 1.850 40.764 39.000 -0.143 0.000 1.282 133 F HN 0.458 nan 8.300 nan 0.000 0.460 134 K N 1.743 122.033 120.400 -0.182 0.000 2.536 134 K HA 0.819 5.139 4.320 -0.000 0.000 0.269 134 K C -2.200 174.470 176.600 0.116 0.000 0.965 134 K CA -0.955 55.259 56.287 -0.122 0.000 0.860 134 K CB 2.560 35.000 32.500 -0.100 0.000 1.423 134 K HN 0.649 nan 8.250 nan 0.000 0.438 135 I N 1.141 121.847 120.570 0.227 0.000 2.436 135 I HA 0.282 4.452 4.170 -0.000 0.000 0.289 135 I C -0.515 175.833 176.117 0.385 0.000 1.010 135 I CA -0.424 61.123 61.300 0.412 0.000 1.098 135 I CB 2.198 40.516 38.000 0.530 0.000 1.266 135 I HN 0.771 nan 8.210 nan 0.000 0.434 136 T N 4.350 119.049 114.554 0.242 0.000 2.794 136 T HA 0.614 4.964 4.350 -0.000 0.000 0.280 136 T C -0.480 174.032 174.700 -0.313 0.000 0.987 136 T CA -0.706 61.349 62.100 -0.075 0.000 0.993 136 T CB 1.241 69.961 68.868 -0.247 0.000 0.939 136 T HN 0.513 nan 8.240 nan 0.000 0.449 137 L N 4.323 125.219 121.223 -0.546 0.000 2.257 137 L HA 0.422 4.762 4.340 -0.000 0.000 0.290 137 L C -1.150 175.582 176.870 -0.230 0.000 1.044 137 L CA -0.940 53.562 54.840 -0.563 0.000 0.810 137 L CB 0.248 41.661 42.059 -1.076 0.000 1.193 137 L HN 0.721 nan 8.230 nan 0.000 0.425 138 Y N 2.791 123.024 120.300 -0.111 0.000 2.334 138 Y HA 0.607 5.157 4.550 -0.000 0.000 0.328 138 Y C 0.757 176.781 175.900 0.207 0.000 1.130 138 Y CA -1.170 56.918 58.100 -0.020 0.000 1.163 138 Y CB 2.033 40.255 38.460 -0.397 0.000 1.207 138 Y HN 0.527 nan 8.280 nan 0.000 0.471 139 G N 2.062 111.202 108.800 0.567 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 0.170 175.371 174.900 0.501 0.000 1.298 139 G CA -0.752 44.649 45.100 0.502 0.000 0.973 139 G HN 0.550 nan 8.290 nan 0.000 0.487 140 R N -0.298 120.370 120.500 0.279 0.000 2.148 140 R HA 0.103 4.443 4.340 -0.000 0.000 0.223 140 R C 1.859 178.264 176.300 0.174 0.000 1.088 140 R CA 1.545 57.636 56.100 -0.015 0.000 0.985 140 R CB -0.073 30.134 30.300 -0.155 0.000 0.880 140 R HN 0.701 nan 8.270 nan 0.000 0.451 141 T N -3.500 111.154 114.554 0.167 0.000 2.919 141 T HA 0.310 4.660 4.350 -0.000 0.000 0.282 141 T C 0.638 175.258 174.700 -0.134 0.000 1.020 141 T CA -0.844 61.270 62.100 0.023 0.000 0.994 141 T CB 1.503 70.358 68.868 -0.023 0.000 1.180 141 T HN -0.062 nan 8.240 nan 0.000 0.566 142 K N -0.073 120.079 120.400 -0.413 0.000 2.432 142 K HA 0.141 4.461 4.320 -0.000 0.000 0.196 142 K C 0.277 176.801 176.600 -0.125 0.000 1.038 142 K CA 0.315 56.368 56.287 -0.389 0.000 0.986 142 K CB 0.264 32.494 32.500 -0.450 0.000 0.782 142 K HN 0.463 nan 8.250 nan 0.000 0.485 143 E N 0.037 120.196 120.200 -0.069 0.000 2.195 143 E HA 0.568 4.918 4.350 -0.000 0.000 0.271 143 E C -0.584 176.031 176.600 0.024 0.000 0.923 143 E CA -0.434 55.954 56.400 -0.019 0.000 0.790 143 E CB 1.712 31.395 29.700 -0.028 0.000 1.155 143 E HN 0.270 nan 8.360 nan 0.000 0.402 144 L N 0.523 121.763 121.223 0.029 0.000 2.354 144 L HA 0.889 5.229 4.340 -0.000 0.000 0.264 144 L C 0.789 177.666 176.870 0.012 0.000 1.008 144 L CA -0.921 53.944 54.840 0.041 0.000 0.819 144 L CB 1.214 43.309 42.059 0.060 0.000 1.339 144 L HN 0.826 nan 8.230 nan 0.000 0.420 145 T N -1.396 113.165 114.554 0.011 0.000 2.802 145 T HA 0.314 4.664 4.350 -0.000 0.000 0.305 145 T C 1.483 176.174 174.700 -0.015 0.000 1.053 145 T CA 0.396 62.495 62.100 -0.002 0.000 1.058 145 T CB 0.447 69.317 68.868 0.003 0.000 0.988 145 T HN 1.827 nan 8.240 nan 0.000 0.539 146 S N -0.335 115.352 115.700 -0.021 0.000 2.402 146 S HA -0.148 4.322 4.470 -0.000 0.000 0.229 146 S C 1.827 176.424 174.600 -0.005 0.000 1.021 146 S CA 0.943 59.125 58.200 -0.029 0.000 0.974 146 S CB -0.671 62.511 63.200 -0.030 0.000 0.800 146 S HN 0.871 nan 8.310 nan 0.000 0.484 147 E N 0.964 121.163 120.200 -0.002 0.000 2.051 147 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 147 E C 1.916 178.519 176.600 0.006 0.000 0.991 147 E CA 1.436 57.838 56.400 0.004 0.000 0.799 147 E CB -0.232 29.468 29.700 -0.001 0.000 0.748 147 E HN 0.441 nan 8.360 nan 0.000 0.449 148 L N 0.888 122.098 121.223 -0.021 0.000 2.093 148 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 148 L C 2.676 179.601 176.870 0.091 0.000 1.085 148 L CA 1.994 56.811 54.840 -0.039 0.000 0.755 148 L CB -1.159 40.819 42.059 -0.136 0.000 0.904 148 L HN 0.327 nan 8.230 nan 0.000 0.435 149 K N 0.069 120.531 120.400 0.103 0.000 2.032 149 K HA -0.238 4.082 4.320 -0.000 0.000 0.209 149 K C 2.109 178.875 176.600 0.276 0.000 1.048 149 K CA 2.124 58.537 56.287 0.210 0.000 0.927 149 K CB -0.219 32.269 32.500 -0.020 0.000 0.712 149 K HN 0.538 nan 8.250 nan 0.000 0.441 150 E N 0.159 120.443 120.200 0.141 0.000 2.150 150 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 150 E C 1.915 178.605 176.600 0.150 0.000 0.985 150 E CA 0.591 57.070 56.400 0.131 0.000 0.814 150 E CB -0.110 29.630 29.700 0.067 0.000 0.752 150 E HN 0.392 nan 8.360 nan 0.000 0.466 151 N N 0.706 119.493 118.700 0.145 0.000 2.120 151 N HA -0.181 4.559 4.740 -0.000 0.000 0.188 151 N C 1.743 177.391 175.510 0.231 0.000 1.024 151 N CA 0.976 54.111 53.050 0.142 0.000 0.852 151 N CB -0.110 38.426 38.487 0.081 0.000 1.003 151 N HN 0.147 nan 8.380 nan 0.000 0.424 152 F N 1.392 121.427 119.950 0.142 0.000 2.146 152 F HA 0.014 4.541 4.527 0.000 0.000 0.298 152 F C 2.245 178.182 175.800 0.228 0.000 1.096 152 F CA 0.830 58.948 58.000 0.197 0.000 1.275 152 F CB -0.136 38.978 39.000 0.189 0.000 1.008 152 F HN -0.043 nan 8.300 nan 0.000 0.480 153 I N 0.353 121.010 120.570 0.145 0.000 2.179 153 I HA -0.303 3.867 4.170 -0.000 0.000 0.242 153 I C 2.668 178.781 176.117 -0.008 0.000 1.088 153 I CA 1.528 62.846 61.300 0.030 0.000 1.357 153 I CB -0.571 37.542 38.000 0.188 0.000 1.051 153 I HN 0.110 nan 8.210 nan 0.000 0.409 154 R N 0.542 121.082 120.500 0.067 0.000 2.091 154 R HA -0.248 4.092 4.340 -0.000 0.000 0.238 154 R C 2.420 178.763 176.300 0.071 0.000 1.136 154 R CA 1.954 58.093 56.100 0.065 0.000 0.959 154 R CB -0.385 29.971 30.300 0.092 0.000 0.856 154 R HN 0.251 nan 8.270 nan 0.000 0.437 155 F N 0.974 120.891 119.950 -0.056 0.000 2.146 155 F HA -0.092 4.435 4.527 -0.000 0.000 0.298 155 F C 2.219 177.965 175.800 -0.090 0.000 1.096 155 F CA 1.687 59.653 58.000 -0.057 0.000 1.275 155 F CB -0.386 38.603 39.000 -0.019 0.000 1.008 155 F HN -0.040 nan 8.300 nan 0.000 0.480 156 S N 0.630 116.181 115.700 -0.247 0.000 2.370 156 S HA -0.191 4.279 4.470 -0.000 0.000 0.226 156 S C 1.978 176.453 174.600 -0.207 0.000 1.033 156 S CA 1.291 59.304 58.200 -0.313 0.000 1.011 156 S CB -0.336 62.605 63.200 -0.432 0.000 0.852 156 S HN 0.338 nan 8.310 nan 0.000 0.457 157 K N 1.636 121.948 120.400 -0.147 0.000 2.097 157 K HA -0.045 4.275 4.320 -0.000 0.000 0.206 157 K C 2.521 179.053 176.600 -0.113 0.000 1.049 157 K CA 1.436 57.668 56.287 -0.091 0.000 0.933 157 K CB -0.636 31.835 32.500 -0.047 0.000 0.717 157 K HN 0.562 nan 8.250 nan 0.000 0.442 158 S N 1.063 116.667 115.700 -0.160 0.000 2.447 158 S HA -0.056 4.414 4.470 -0.000 0.000 0.233 158 S C 1.803 176.262 174.600 -0.234 0.000 1.006 158 S CA 0.670 58.766 58.200 -0.173 0.000 0.957 158 S CB -0.356 62.748 63.200 -0.159 0.000 0.773 158 S HN 0.229 nan 8.310 nan 0.000 0.507 159 L N 0.887 121.933 121.223 -0.295 0.000 2.611 159 L HA 0.369 4.709 4.340 -0.000 0.000 0.229 159 L C 1.670 178.480 176.870 -0.099 0.000 1.137 159 L CA 0.286 54.974 54.840 -0.253 0.000 0.901 159 L CB -0.561 41.339 42.059 -0.265 0.000 1.098 159 L HN 0.599 nan 8.230 nan 0.000 0.456 160 G N 0.528 109.284 108.800 -0.074 0.000 2.141 160 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.231 160 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.231 160 G C 0.051 174.947 174.900 -0.006 0.000 0.984 160 G CA -0.422 44.657 45.100 -0.034 0.000 0.660 160 G HN 0.211 nan 8.290 nan 0.000 0.525 161 L N 2.272 123.494 121.223 -0.003 0.000 2.276 161 L HA 0.459 4.799 4.340 -0.000 0.000 0.286 161 L C -1.300 175.557 176.870 -0.020 0.000 1.061 161 L CA -2.068 52.753 54.840 -0.032 0.000 0.807 161 L CB 1.174 43.215 42.059 -0.030 0.000 1.177 161 L HN 0.004 nan 8.230 nan 0.000 0.429 162 P HA 0.123 nan 4.420 nan 0.000 0.278 162 P C 0.452 177.801 177.300 0.082 0.000 1.266 162 P CA -0.445 62.682 63.100 0.045 0.000 0.807 162 P CB 1.066 32.805 31.700 0.066 0.000 1.094 163 E N 0.097 120.339 120.200 0.070 0.000 2.130 163 E HA -0.184 4.166 4.350 -0.000 0.000 0.196 163 E C 1.629 178.278 176.600 0.083 0.000 0.998 163 E CA 1.798 58.245 56.400 0.078 0.000 0.806 163 E CB -1.179 28.565 29.700 0.072 0.000 0.738 163 E HN 0.693 nan 8.360 nan 0.000 0.459 164 N N 0.066 118.814 118.700 0.080 0.000 2.550 164 N HA -0.152 4.587 4.740 -0.000 0.000 0.186 164 N C 0.906 176.376 175.510 -0.067 0.000 1.110 164 N CA 0.904 53.966 53.050 0.021 0.000 0.912 164 N CB -0.387 38.103 38.487 0.005 0.000 0.968 164 N HN 0.454 nan 8.380 nan 0.000 0.448 165 H N -0.155 118.904 119.070 -0.018 0.000 2.520 165 H HA 0.360 4.916 4.556 -0.000 0.000 0.284 165 H C -0.171 175.118 175.328 -0.065 0.000 1.037 165 H CA -0.143 55.876 56.048 -0.048 0.000 1.168 165 H CB 0.902 30.623 29.762 -0.068 0.000 1.497 165 H HN 0.178 nan 8.280 nan 0.000 0.547 166 I N 1.631 122.219 120.570 0.029 0.000 2.410 166 I HA 0.230 4.400 4.170 -0.000 0.000 0.286 166 I C -0.474 175.615 176.117 -0.046 0.000 1.009 166 I CA -0.589 60.693 61.300 -0.031 0.000 1.111 166 I CB 2.266 40.253 38.000 -0.022 0.000 1.262 166 I HN -0.254 nan 8.210 nan 0.000 0.443 167 V N 6.269 126.097 119.914 -0.144 0.000 2.864 167 V HA 0.477 4.597 4.120 -0.000 0.000 0.314 167 V C -0.889 174.988 176.094 -0.361 0.000 1.073 167 V CA -0.613 61.624 62.300 -0.104 0.000 0.956 167 V CB 2.402 34.212 31.823 -0.021 0.000 1.023 167 V HN 0.391 nan 8.190 nan 0.000 0.435 168 F N 3.431 123.446 119.950 0.107 0.000 2.434 168 F HA 0.477 5.004 4.527 -0.000 0.000 0.367 168 F C -2.189 173.648 175.800 0.062 0.000 1.093 168 F CA -2.214 55.833 58.000 0.079 0.000 1.085 168 F CB 1.209 40.253 39.000 0.074 0.000 1.322 168 F HN 0.293 nan 8.300 nan 0.000 0.452 169 P HA -0.076 nan 4.420 nan 0.000 0.262 169 P C -0.229 177.152 177.300 0.134 0.000 1.182 169 P CA 0.081 63.264 63.100 0.139 0.000 0.761 169 P CB 0.854 32.631 31.700 0.128 0.000 0.795 170 V N 6.413 126.398 119.914 0.118 0.000 2.521 170 V HA 0.184 4.304 4.120 -0.000 0.000 0.286 170 V C -2.086 174.053 176.094 0.075 0.000 1.034 170 V CA -2.100 60.254 62.300 0.090 0.000 1.045 170 V CB 0.299 32.170 31.823 0.080 0.000 0.974 170 V HN 0.482 nan 8.190 nan 0.000 0.480 171 P HA 0.213 nan 4.420 nan 0.000 0.264 171 P C -0.411 176.899 177.300 0.016 0.000 1.193 171 P CA 0.480 63.584 63.100 0.006 0.000 0.763 171 P CB 0.220 31.897 31.700 -0.038 0.000 0.810 172 I N -0.765 119.818 120.570 0.022 0.000 3.145 172 I HA 0.520 4.690 4.170 -0.000 0.000 0.313 172 I C -0.113 175.993 176.117 -0.018 0.000 1.122 172 I CA -0.825 60.483 61.300 0.013 0.000 0.987 172 I CB 2.508 40.541 38.000 0.055 0.000 1.236 172 I HN 0.006 nan 8.210 nan 0.000 0.453 173 D N 0.498 120.864 120.400 -0.055 0.000 2.423 173 D HA 0.072 4.712 4.640 -0.000 0.000 0.208 173 D C -0.045 176.194 176.300 -0.102 0.000 1.068 173 D CA 0.549 54.511 54.000 -0.064 0.000 0.860 173 D CB 0.466 41.225 40.800 -0.068 0.000 0.992 173 D HN 0.545 nan 8.370 nan 0.000 0.504 174 Q N -0.214 119.458 119.800 -0.214 0.000 2.304 174 Q HA 0.219 4.559 4.340 -0.000 0.000 0.260 174 Q C 0.890 176.770 176.000 -0.201 0.000 0.965 174 Q CA -0.041 55.538 55.803 -0.375 0.000 0.898 174 Q CB 1.140 29.258 28.738 -1.034 0.000 1.196 174 Q HN 0.121 nan 8.270 nan 0.000 0.402 175 c N 0.178 118.710 118.600 -0.114 0.000 5.885 175 c HA -0.313 4.257 4.570 -0.000 0.000 0.328 175 c C 1.800 175.902 174.090 0.020 0.000 2.430 175 c CA 1.001 57.317 56.329 -0.021 0.000 2.194 175 c CB -2.289 40.220 42.510 -0.001 0.000 3.233 175 c HN 1.018 nan 8.230 nan 0.000 0.263 176 I N 0.128 120.728 120.570 0.050 0.000 2.761 176 I HA 0.141 4.311 4.170 -0.000 0.000 0.261 176 I C 0.784 176.978 176.117 0.128 0.000 1.198 176 I CA 1.221 62.582 61.300 0.101 0.000 1.482 176 I CB -0.403 37.722 38.000 0.207 0.000 1.100 176 I HN 0.352 nan 8.210 nan 0.000 0.445 177 D N 0.000 120.465 120.400 0.108 0.000 6.856 177 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 177 D CA 0.000 54.060 54.000 0.100 0.000 0.868 177 D CB 0.000 40.831 40.800 0.051 0.000 0.688 177 D HN 0.000 nan 8.370 nan 0.000 0.683