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 2znm_1_D DATA FIRST_RESID 3 DATA SEQUENCE LTEGEDYLVL DKPIPQEQSG KIEVLEFFGY FCVHCHHFDP LLLKLGKALP DATA SEQUENCE SDAYLRTEHV VWQPEXLGLA RXAAAVNLSG LKYQANPAVF KAVYEQKIRL DATA SEQUENCE ENRSVAGKWA LSQKGFDGKK LXRAYDSPEA AAAALKXQKL TEQYRIDSTP DATA SEQUENCE TVIVGGKYRV IFNNGFDGGV HTIKELVAKV REER 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.927 176.870 0.095 0.000 1.165 3 L CA 0.000 54.854 54.840 0.024 0.000 0.813 3 L CB 0.000 42.018 42.059 -0.068 0.000 0.961 4 T N -0.248 114.386 114.554 0.133 0.000 2.965 4 T HA 0.224 4.574 4.350 -0.000 0.000 0.306 4 T C -0.653 174.036 174.700 -0.018 0.000 0.991 4 T CA -0.557 61.584 62.100 0.070 0.000 1.001 4 T CB 1.889 70.772 68.868 0.025 0.000 0.984 4 T HN 0.556 nan 8.240 nan 0.000 0.446 5 E N 1.709 121.810 120.200 -0.165 0.000 2.417 5 E HA 0.332 4.682 4.350 -0.000 0.000 0.261 5 E C 1.256 177.673 176.600 -0.304 0.000 1.000 5 E CA 1.248 57.302 56.400 -0.575 0.000 0.919 5 E CB -0.063 29.298 29.700 -0.565 0.000 0.955 5 E HN 1.015 nan 8.360 nan 0.000 0.455 6 G N 4.141 112.762 108.800 -0.298 0.000 2.284 6 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.216 6 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.216 6 G C 0.706 175.550 174.900 -0.093 0.000 1.009 6 G CA 0.403 45.410 45.100 -0.155 0.000 0.625 6 G HN 0.669 nan 8.290 nan 0.000 0.501 7 E N -0.206 119.946 120.200 -0.079 0.000 2.474 7 E HA 0.228 4.578 4.350 -0.000 0.000 0.215 7 E C 1.261 177.853 176.600 -0.013 0.000 0.867 7 E CA 0.830 57.211 56.400 -0.031 0.000 1.135 7 E CB 0.292 29.983 29.700 -0.014 0.000 1.147 7 E HN 0.410 nan 8.360 nan 0.000 0.534 8 D N 0.127 120.524 120.400 -0.004 0.000 2.502 8 D HA 0.030 4.670 4.640 -0.000 0.000 0.232 8 D C 0.199 176.543 176.300 0.072 0.000 1.137 8 D CA -0.092 53.919 54.000 0.020 0.000 0.827 8 D CB -0.050 40.772 40.800 0.036 0.000 1.141 8 D HN 0.340 nan 8.370 nan 0.000 0.517 9 Y N -0.457 119.794 120.300 -0.082 0.000 2.609 9 Y HA 0.682 5.232 4.550 -0.000 0.000 0.336 9 Y C -2.201 173.689 175.900 -0.017 0.000 1.129 9 Y CA -1.475 56.583 58.100 -0.069 0.000 1.040 9 Y CB 1.110 39.514 38.460 -0.093 0.000 1.310 9 Y HN -0.180 nan 8.280 nan 0.000 0.460 10 L N 2.824 124.059 121.223 0.019 0.000 2.354 10 L HA 0.765 5.105 4.340 -0.000 0.000 0.264 10 L C -1.073 175.904 176.870 0.178 0.000 1.008 10 L CA -1.560 53.256 54.840 -0.039 0.000 0.819 10 L CB 2.381 44.438 42.059 -0.002 0.000 1.339 10 L HN 0.582 nan 8.230 nan 0.000 0.420 11 V N 3.017 123.006 119.914 0.126 0.000 2.407 11 V HA 0.349 4.469 4.120 -0.000 0.000 0.278 11 V C 0.165 176.307 176.094 0.079 0.000 1.037 11 V CA -0.489 61.933 62.300 0.204 0.000 0.900 11 V CB 1.426 33.380 31.823 0.218 0.000 0.983 11 V HN 0.453 nan 8.190 nan 0.000 0.459 12 L N 3.472 124.713 121.223 0.030 0.000 2.349 12 L HA 0.335 4.675 4.340 -0.000 0.000 0.275 12 L C 1.278 178.168 176.870 0.034 0.000 1.115 12 L CA -0.363 54.498 54.840 0.036 0.000 0.820 12 L CB 0.584 42.655 42.059 0.020 0.000 1.135 12 L HN 0.557 nan 8.230 nan 0.000 0.445 13 D N 1.152 121.588 120.400 0.060 0.000 2.097 13 D HA -0.072 4.568 4.640 -0.000 0.000 0.195 13 D C 0.292 176.625 176.300 0.055 0.000 0.989 13 D CA 1.587 55.616 54.000 0.048 0.000 0.827 13 D CB 0.342 41.167 40.800 0.042 0.000 0.966 13 D HN 0.277 nan 8.370 nan 0.000 0.456 14 K N 1.235 121.698 120.400 0.105 0.000 2.323 14 K HA 0.371 4.691 4.320 -0.000 0.000 0.259 14 K C -2.450 174.252 176.600 0.171 0.000 0.947 14 K CA -2.041 54.323 56.287 0.128 0.000 0.819 14 K CB 1.841 34.422 32.500 0.136 0.000 1.109 14 K HN 0.021 nan 8.250 nan 0.000 0.429 15 P HA 0.271 nan 4.420 nan 0.000 0.275 15 P C -0.087 177.206 177.300 -0.013 0.000 1.228 15 P CA -0.371 62.715 63.100 -0.024 0.000 0.786 15 P CB 0.694 32.362 31.700 -0.053 0.000 0.927 16 I N 3.965 124.421 120.570 -0.191 0.000 2.396 16 I HA 0.149 4.319 4.170 -0.000 0.000 0.289 16 I C -1.845 174.236 176.117 -0.059 0.000 1.056 16 I CA -2.079 59.107 61.300 -0.191 0.000 1.365 16 I CB 0.095 37.879 38.000 -0.361 0.000 1.407 16 I HN 0.151 nan 8.210 nan 0.000 0.509 17 P HA 0.079 nan 4.420 nan 0.000 0.268 17 P C -0.745 176.566 177.300 0.018 0.000 1.204 17 P CA -0.166 62.947 63.100 0.021 0.000 0.768 17 P CB 0.454 32.181 31.700 0.045 0.000 0.842 18 Q N 1.205 121.023 119.800 0.030 0.000 2.382 18 Q HA 0.095 4.435 4.340 -0.000 0.000 0.229 18 Q C 1.002 177.059 176.000 0.095 0.000 1.006 18 Q CA -0.212 55.634 55.803 0.072 0.000 0.916 18 Q CB 0.630 29.436 28.738 0.112 0.000 1.235 18 Q HN 0.462 nan 8.270 nan 0.000 0.512 19 E N 0.081 120.378 120.200 0.161 0.000 2.216 19 E HA -0.092 4.258 4.350 -0.000 0.000 0.192 19 E C -0.224 176.383 176.600 0.011 0.000 0.988 19 E CA 0.724 57.177 56.400 0.088 0.000 0.834 19 E CB 0.457 30.220 29.700 0.105 0.000 0.772 19 E HN 0.360 nan 8.360 nan 0.000 0.479 20 Q N 0.194 120.018 119.800 0.041 0.000 2.274 20 Q HA 0.313 4.653 4.340 -0.000 0.000 0.268 20 Q C -1.290 174.734 176.000 0.040 0.000 1.015 20 Q CA -0.420 55.340 55.803 -0.071 0.000 0.775 20 Q CB 2.454 30.964 28.738 -0.381 0.000 1.256 20 Q HN -0.058 nan 8.270 nan 0.000 0.442 21 S N 0.342 116.049 115.700 0.012 0.000 2.592 21 S HA 0.541 5.011 4.470 -0.000 0.000 0.271 21 S C 1.085 175.699 174.600 0.024 0.000 1.326 21 S CA 0.580 58.796 58.200 0.028 0.000 1.024 21 S CB 1.158 64.366 63.200 0.013 0.000 0.921 21 S HN 0.992 nan 8.310 nan 0.000 0.527 22 G N 2.053 110.875 108.800 0.037 0.000 2.498 22 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.229 22 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.229 22 G C -0.052 174.880 174.900 0.053 0.000 1.156 22 G CA 0.021 45.140 45.100 0.032 0.000 0.680 22 G HN 0.605 nan 8.290 nan 0.000 0.512 23 K N 0.586 121.037 120.400 0.085 0.000 2.154 23 K HA 0.607 4.927 4.320 -0.000 0.000 0.264 23 K C 0.094 176.821 176.600 0.212 0.000 1.008 23 K CA -0.505 55.877 56.287 0.160 0.000 0.937 23 K CB 1.442 34.060 32.500 0.198 0.000 1.002 23 K HN 0.313 nan 8.250 nan 0.000 0.469 24 I N 1.852 122.507 120.570 0.143 0.000 2.371 24 I HA 0.057 4.227 4.170 -0.000 0.000 0.290 24 I C 0.508 176.541 176.117 -0.139 0.000 1.028 24 I CA -0.179 61.139 61.300 0.030 0.000 1.345 24 I CB 0.916 38.913 38.000 -0.005 0.000 1.407 24 I HN 0.569 nan 8.210 nan 0.000 0.501 25 E N 6.228 126.267 120.200 -0.269 0.000 2.227 25 E HA 0.391 4.740 4.350 -0.000 0.000 0.282 25 E C -1.412 174.944 176.600 -0.407 0.000 1.015 25 E CA -0.619 55.374 56.400 -0.679 0.000 0.823 25 E CB 1.399 30.809 29.700 -0.484 0.000 1.081 25 E HN 0.373 nan 8.360 nan 0.000 0.396 26 V N 6.446 126.093 119.914 -0.444 0.000 2.293 26 V HA 0.207 4.327 4.120 -0.000 0.000 0.275 26 V C -0.560 175.394 176.094 -0.234 0.000 1.021 26 V CA -0.793 61.361 62.300 -0.244 0.000 0.815 26 V CB 0.833 32.556 31.823 -0.167 0.000 1.025 26 V HN 0.571 nan 8.190 nan 0.000 0.448 27 L N 4.601 125.711 121.223 -0.188 0.000 2.272 27 L HA 0.578 4.918 4.340 -0.000 0.000 0.289 27 L C -0.092 176.692 176.870 -0.145 0.000 1.032 27 L CA 0.189 54.904 54.840 -0.209 0.000 0.810 27 L CB 1.246 43.154 42.059 -0.252 0.000 1.205 27 L HN 0.701 nan 8.230 nan 0.000 0.422 28 E N 4.674 124.785 120.200 -0.148 0.000 2.113 28 E HA 0.256 4.606 4.350 -0.000 0.000 0.273 28 E C -1.381 175.179 176.600 -0.067 0.000 0.924 28 E CA -0.638 55.744 56.400 -0.030 0.000 0.764 28 E CB 0.654 30.354 29.700 -0.001 0.000 1.104 28 E HN 0.567 nan 8.360 nan 0.000 0.406 29 F N 5.431 125.452 119.950 0.119 0.000 2.438 29 F HA 0.270 4.797 4.527 -0.000 0.000 0.356 29 F C 0.214 176.081 175.800 0.112 0.000 1.099 29 F CA -0.352 57.709 58.000 0.101 0.000 1.185 29 F CB 0.383 39.422 39.000 0.064 0.000 1.115 29 F HN 0.354 nan 8.300 nan 0.000 0.526 30 F N 0.747 120.636 119.950 -0.103 0.000 2.692 30 F HA 0.983 5.509 4.527 -0.000 0.000 0.320 30 F C -0.649 174.687 175.800 -0.774 0.000 1.123 30 F CA -1.797 56.029 58.000 -0.291 0.000 0.961 30 F CB 1.349 40.213 39.000 -0.227 0.000 1.383 30 F HN 0.521 nan 8.300 nan 0.000 0.483 31 G N -0.236 107.848 108.800 -1.193 0.000 2.620 31 G HA2 0.427 4.387 3.960 -0.000 0.000 0.301 31 G HA3 0.427 4.387 3.960 -0.000 0.000 0.301 31 G C -1.443 172.780 174.900 -1.128 0.000 1.347 31 G CA -0.672 43.160 45.100 -2.114 0.000 0.971 31 G HN 0.696 nan 8.290 nan 0.000 0.488 32 Y N 1.061 121.015 120.300 -0.577 0.000 2.574 32 Y HA -0.012 4.538 4.550 -0.000 0.000 0.294 32 Y C 2.239 178.211 175.900 0.119 0.000 1.142 32 Y CA 0.715 58.700 58.100 -0.191 0.000 1.314 32 Y CB -0.357 37.968 38.460 -0.225 0.000 0.991 32 Y HN 0.645 nan 8.280 nan 0.000 0.555 33 F N -3.340 116.829 119.950 0.365 0.000 2.811 33 F HA 0.227 4.754 4.527 -0.000 0.000 0.301 33 F C 0.652 176.623 175.800 0.285 0.000 1.151 33 F CA -1.633 56.571 58.000 0.339 0.000 1.412 33 F CB -1.636 37.491 39.000 0.212 0.000 1.113 33 F HN -0.230 nan 8.300 nan 0.000 0.579 34 C N 2.837 122.227 119.300 0.151 0.000 2.566 34 C HA 0.444 4.904 4.460 -0.000 0.000 0.393 34 C C 0.748 175.621 174.990 -0.195 0.000 1.309 34 C CA -1.059 57.973 59.018 0.023 0.000 1.801 34 C CB -0.145 27.578 27.740 -0.028 0.000 2.493 34 C HN 0.185 nan 8.230 nan 0.000 0.575 35 V N 5.274 124.963 119.914 -0.374 0.000 2.385 35 V HA 0.267 4.387 4.120 -0.000 0.000 0.269 35 V C -0.064 175.660 176.094 -0.616 0.000 1.043 35 V CA -0.087 61.860 62.300 -0.589 0.000 0.906 35 V CB 0.065 31.557 31.823 -0.551 0.000 0.995 35 V HN 0.909 nan 8.190 nan 0.000 0.467 36 H N 2.169 121.109 119.070 -0.216 0.000 2.622 36 H HA 0.287 4.843 4.556 -0.000 0.000 0.363 36 H C 1.098 176.199 175.328 -0.379 0.000 1.151 36 H CA -0.595 55.263 56.048 -0.317 0.000 1.184 36 H CB 1.332 30.841 29.762 -0.421 0.000 1.643 36 H HN 0.803 nan 8.280 nan 0.000 0.531 37 C N 0.537 119.650 119.300 -0.313 0.000 2.422 37 C HA -0.079 4.381 4.460 -0.000 0.000 0.279 37 C C 1.195 175.868 174.990 -0.529 0.000 1.305 37 C CA 0.588 59.339 59.018 -0.446 0.000 1.757 37 C CB -0.518 26.913 27.740 -0.515 0.000 1.962 37 C HN 0.773 nan 8.230 nan 0.000 0.499 38 H N -0.359 118.587 119.070 -0.207 0.000 2.528 38 H HA 0.188 4.743 4.556 -0.000 0.000 0.282 38 H C 0.236 175.678 175.328 0.191 0.000 1.097 38 H CA 0.330 56.387 56.048 0.015 0.000 1.121 38 H CB -0.542 29.340 29.762 0.200 0.000 1.590 38 H HN 0.669 nan 8.280 nan 0.000 0.553 39 H N -0.819 118.353 119.070 0.169 0.000 2.899 39 H HA -0.191 4.364 4.556 -0.000 0.000 0.282 39 H C -0.357 174.986 175.328 0.026 0.000 1.198 39 H CA 1.268 57.398 56.048 0.137 0.000 1.140 39 H CB -2.397 27.520 29.762 0.258 0.000 1.317 39 H HN 0.411 nan 8.280 nan 0.000 0.375 40 F N -1.449 118.423 119.950 -0.130 0.000 2.613 40 F HA 0.502 5.029 4.527 -0.000 0.000 0.310 40 F C -0.532 174.901 175.800 -0.612 0.000 1.085 40 F CA -1.544 56.294 58.000 -0.269 0.000 0.945 40 F CB 1.317 40.307 39.000 -0.015 0.000 1.298 40 F HN -0.213 nan 8.300 nan 0.000 0.455 41 D N 4.468 124.494 120.400 -0.624 0.000 2.342 41 D HA 0.224 4.864 4.640 -0.000 0.000 0.260 41 D C -1.564 174.579 176.300 -0.261 0.000 1.278 41 D CA -2.202 51.319 54.000 -0.799 0.000 0.910 41 D CB 1.482 42.054 40.800 -0.379 0.000 1.079 41 D HN 0.367 nan 8.370 nan 0.000 0.496 42 P HA -0.130 nan 4.420 nan 0.000 0.221 42 P C 1.662 179.124 177.300 0.271 0.000 1.150 42 P CA 0.165 63.266 63.100 0.001 0.000 0.800 42 P CB 0.457 32.058 31.700 -0.165 0.000 0.787 43 L N -0.601 120.779 121.223 0.262 0.000 2.046 43 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 43 L C 2.248 179.165 176.870 0.079 0.000 1.077 43 L CA 1.688 56.627 54.840 0.164 0.000 0.747 43 L CB -1.548 40.539 42.059 0.047 0.000 0.896 43 L HN -0.189 nan 8.230 nan 0.000 0.432 44 L N -0.779 120.482 121.223 0.063 0.000 2.017 44 L HA -0.224 4.115 4.340 -0.000 0.000 0.208 44 L C 2.468 179.392 176.870 0.089 0.000 1.073 44 L CA 1.723 56.593 54.840 0.050 0.000 0.745 44 L CB -1.205 40.869 42.059 0.025 0.000 0.894 44 L HN 0.332 nan 8.230 nan 0.000 0.432 45 L N -0.851 120.462 121.223 0.150 0.000 1.989 45 L HA -0.271 4.069 4.340 -0.000 0.000 0.211 45 L C 2.728 179.661 176.870 0.105 0.000 1.071 45 L CA 1.692 56.610 54.840 0.130 0.000 0.749 45 L CB -0.364 41.821 42.059 0.211 0.000 0.890 45 L HN 0.300 nan 8.230 nan 0.000 0.431 46 K N 0.242 120.729 120.400 0.146 0.000 2.009 46 K HA -0.198 4.122 4.320 -0.000 0.000 0.210 46 K C 2.171 178.807 176.600 0.060 0.000 1.049 46 K CA 1.592 57.953 56.287 0.124 0.000 0.929 46 K CB -0.605 32.004 32.500 0.181 0.000 0.714 46 K HN 0.364 nan 8.250 nan 0.000 0.440 47 L N -0.241 121.005 121.223 0.037 0.000 2.083 47 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 47 L C 2.490 179.371 176.870 0.019 0.000 1.083 47 L CA 1.389 56.236 54.840 0.011 0.000 0.752 47 L CB -0.855 41.200 42.059 -0.005 0.000 0.899 47 L HN 0.331 nan 8.230 nan 0.000 0.433 48 G N -0.240 108.580 108.800 0.033 0.000 2.475 48 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.220 48 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.220 48 G C 1.765 176.681 174.900 0.026 0.000 1.125 48 G CA 0.680 45.801 45.100 0.036 0.000 0.755 48 G HN 0.210 nan 8.290 nan 0.000 0.565 49 K N -0.037 120.378 120.400 0.025 0.000 2.313 49 K HA 0.328 4.647 4.320 -0.000 0.000 0.197 49 K C 2.617 179.229 176.600 0.020 0.000 1.061 49 K CA 0.766 57.065 56.287 0.019 0.000 0.980 49 K CB 0.148 32.660 32.500 0.019 0.000 0.888 49 K HN 0.239 nan 8.250 nan 0.000 0.502 50 A N 1.261 124.095 122.820 0.023 0.000 2.021 50 A HA 0.141 4.461 4.320 -0.000 0.000 0.216 50 A C 1.181 178.771 177.584 0.010 0.000 1.163 50 A CA 0.112 52.160 52.037 0.019 0.000 0.676 50 A CB -0.197 18.817 19.000 0.022 0.000 0.818 50 A HN 0.094 nan 8.150 nan 0.000 0.453 51 L N 1.749 122.976 121.223 0.006 0.000 2.461 51 L HA 0.176 4.515 4.340 -0.000 0.000 0.272 51 L C -1.716 175.157 176.870 0.005 0.000 1.197 51 L CA -1.567 53.272 54.840 -0.002 0.000 0.836 51 L CB 0.299 42.355 42.059 -0.006 0.000 1.105 51 L HN 0.236 nan 8.230 nan 0.000 0.477 52 P HA 0.139 nan 4.420 nan 0.000 0.274 52 P C 0.209 177.518 177.300 0.015 0.000 1.246 52 P CA -0.486 62.618 63.100 0.005 0.000 0.795 52 P CB 0.914 32.613 31.700 -0.002 0.000 1.006 53 S N 0.304 116.014 115.700 0.016 0.000 2.400 53 S HA -0.162 4.308 4.470 -0.000 0.000 0.232 53 S C 1.114 175.735 174.600 0.035 0.000 1.025 53 S CA 1.841 60.055 58.200 0.023 0.000 0.993 53 S CB -0.785 62.425 63.200 0.016 0.000 0.808 53 S HN 0.701 nan 8.310 nan 0.000 0.478 54 D N 1.094 121.514 120.400 0.033 0.000 2.349 54 D HA 0.246 4.886 4.640 -0.000 0.000 0.224 54 D C 0.361 176.709 176.300 0.081 0.000 1.029 54 D CA 0.138 54.167 54.000 0.048 0.000 0.879 54 D CB -0.205 40.614 40.800 0.033 0.000 0.906 54 D HN 0.309 nan 8.370 nan 0.000 0.528 55 A N 0.180 123.041 122.820 0.068 0.000 2.312 55 A HA 0.622 4.942 4.320 -0.000 0.000 0.328 55 A C -0.934 176.727 177.584 0.128 0.000 1.158 55 A CA -0.921 51.152 52.037 0.060 0.000 0.821 55 A CB 0.730 19.724 19.000 -0.011 0.000 1.170 55 A HN 0.324 nan 8.150 nan 0.000 0.490 56 Y N 0.148 120.438 120.300 -0.016 0.000 2.545 56 Y HA 0.758 5.308 4.550 -0.000 0.000 0.348 56 Y C -1.315 174.569 175.900 -0.025 0.000 1.002 56 Y CA -1.748 56.341 58.100 -0.018 0.000 1.039 56 Y CB 0.902 39.351 38.460 -0.019 0.000 1.271 56 Y HN 0.412 nan 8.280 nan 0.000 0.467 57 L N 3.927 125.157 121.223 0.011 0.000 2.334 57 L HA 0.577 4.917 4.340 -0.000 0.000 0.277 57 L C -0.249 176.608 176.870 -0.022 0.000 1.075 57 L CA -0.470 54.326 54.840 -0.073 0.000 0.804 57 L CB 1.243 43.293 42.059 -0.015 0.000 1.174 57 L HN 0.917 nan 8.230 nan 0.000 0.438 58 R N 1.233 121.663 120.500 -0.117 0.000 2.621 58 R HA 0.669 5.009 4.340 -0.000 0.000 0.284 58 R C -1.265 174.953 176.300 -0.136 0.000 0.998 58 R CA -0.376 55.680 56.100 -0.074 0.000 0.895 58 R CB 1.789 32.042 30.300 -0.078 0.000 1.195 58 R HN 0.776 nan 8.270 nan 0.000 0.450 59 T N 0.401 114.887 114.554 -0.114 0.000 2.863 59 T HA 0.566 4.915 4.350 -0.000 0.000 0.285 59 T C -0.837 173.853 174.700 -0.016 0.000 1.009 59 T CA -0.914 61.119 62.100 -0.111 0.000 0.989 59 T CB 2.090 70.814 68.868 -0.241 0.000 1.004 59 T HN 0.450 nan 8.240 nan 0.000 0.455 60 E N 1.333 121.528 120.200 -0.008 0.000 2.314 60 E HA 0.240 4.590 4.350 -0.000 0.000 0.272 60 E C -1.324 175.291 176.600 0.025 0.000 0.884 60 E CA -0.721 55.683 56.400 0.007 0.000 0.753 60 E CB 2.219 31.796 29.700 -0.205 0.000 1.213 60 E HN 0.904 nan 8.360 nan 0.000 0.432 61 H N 1.056 119.975 119.070 -0.252 0.000 2.742 61 H HA 0.232 4.788 4.556 -0.000 0.000 0.302 61 H C 0.455 175.598 175.328 -0.308 0.000 1.069 61 H CA -0.597 55.043 56.048 -0.679 0.000 1.446 61 H CB 0.674 29.999 29.762 -0.729 0.000 1.462 61 H HN 0.326 nan 8.280 nan 0.000 0.499 62 V N 3.286 123.017 119.914 -0.306 0.000 3.032 62 V HA 0.091 4.211 4.120 -0.000 0.000 0.307 62 V C -0.038 175.946 176.094 -0.183 0.000 1.097 62 V CA -0.442 61.691 62.300 -0.278 0.000 1.191 62 V CB 0.800 32.140 31.823 -0.804 0.000 0.964 62 V HN 0.503 nan 8.190 nan 0.000 0.494 63 V N 5.249 125.082 119.914 -0.135 0.000 2.380 63 V HA 0.258 4.377 4.120 -0.000 0.000 0.272 63 V C 0.024 176.187 176.094 0.115 0.000 1.011 63 V CA -0.286 62.005 62.300 -0.016 0.000 0.826 63 V CB 0.857 32.697 31.823 0.028 0.000 1.040 63 V HN 1.062 nan 8.190 nan 0.000 0.441 64 W N 1.228 122.575 121.300 0.078 0.000 2.640 64 W HA 0.284 4.944 4.660 -0.000 0.000 0.268 64 W C 0.842 177.365 176.519 0.008 0.000 1.263 64 W CA 0.177 57.539 57.345 0.029 0.000 1.344 64 W CB 0.310 29.775 29.460 0.008 0.000 1.093 64 W HN 0.394 nan 8.180 nan 0.000 0.603 65 Q N -0.946 118.990 119.800 0.227 0.000 2.423 65 Q HA 0.255 4.595 4.340 -0.000 0.000 0.278 65 Q C -1.597 174.453 176.000 0.084 0.000 1.097 65 Q CA -2.015 53.862 55.803 0.124 0.000 0.809 65 Q CB 1.349 30.146 28.738 0.098 0.000 1.391 65 Q HN -0.216 nan 8.270 nan 0.000 0.428 66 P HA -0.166 nan 4.420 nan 0.000 0.216 66 P C -0.395 176.922 177.300 0.028 0.000 1.150 66 P CA 1.287 64.410 63.100 0.037 0.000 0.843 66 P CB 0.432 32.149 31.700 0.028 0.000 0.787 70 G N 1.064 109.830 108.800 -0.058 0.000 2.442 70 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.219 70 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.219 70 G C 1.415 176.270 174.900 -0.074 0.000 1.141 70 G CA 1.154 46.232 45.100 -0.036 0.000 0.763 70 G HN 0.279 nan 8.290 nan 0.000 0.554 71 L N 0.311 121.436 121.223 -0.164 0.000 2.109 71 L HA 0.016 4.356 4.340 -0.000 0.000 0.207 71 L C 3.403 179.993 176.870 -0.466 0.000 1.086 71 L CA 0.877 55.534 54.840 -0.306 0.000 0.760 71 L CB -0.426 41.383 42.059 -0.416 0.000 0.910 71 L HN 0.327 nan 8.230 nan 0.000 0.437 72 A N 0.021 122.560 122.820 -0.468 0.000 1.877 72 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 72 A C 1.790 179.284 177.584 -0.149 0.000 1.186 72 A CA 0.746 52.603 52.037 -0.301 0.000 0.620 72 A CB -0.439 18.461 19.000 -0.168 0.000 0.822 72 A HN 0.315 nan 8.150 nan 0.000 0.443 76 A N 0.684 123.545 122.820 0.068 0.000 1.940 76 A HA 0.214 4.534 4.320 -0.000 0.000 0.219 76 A C 2.370 179.973 177.584 0.033 0.000 1.176 76 A CA 2.735 54.789 52.037 0.028 0.000 0.631 76 A CB -0.988 18.000 19.000 -0.021 0.000 0.814 76 A HN 1.676 nan 8.150 nan 0.000 0.446 77 A N -0.512 122.340 122.820 0.052 0.000 1.855 77 A HA 0.007 4.327 4.320 -0.000 0.000 0.215 77 A C 2.231 179.866 177.584 0.084 0.000 1.191 77 A CA 1.792 53.888 52.037 0.098 0.000 0.613 77 A CB -1.071 18.075 19.000 0.242 0.000 0.829 77 A HN 0.443 nan 8.150 nan 0.000 0.442 78 V N 0.760 120.723 119.914 0.083 0.000 2.282 78 V HA -0.349 3.770 4.120 -0.000 0.000 0.249 78 V C 2.369 178.460 176.094 -0.005 0.000 1.057 78 V CA 2.510 64.825 62.300 0.025 0.000 1.032 78 V CB -1.348 30.495 31.823 0.034 0.000 0.645 78 V HN 0.787 nan 8.190 nan 0.000 0.447 79 N N 0.106 118.814 118.700 0.013 0.000 2.007 79 N HA -0.203 4.537 4.740 -0.000 0.000 0.197 79 N C 1.720 177.221 175.510 -0.016 0.000 1.050 79 N CA 1.941 54.982 53.050 -0.015 0.000 0.856 79 N CB -0.272 38.218 38.487 0.006 0.000 1.050 79 N HN 0.412 nan 8.380 nan 0.000 0.423 80 L N -0.173 121.052 121.223 0.003 0.000 2.141 80 L HA -0.090 4.249 4.340 -0.000 0.000 0.209 80 L C 2.184 179.058 176.870 0.006 0.000 1.094 80 L CA 1.140 55.982 54.840 0.004 0.000 0.763 80 L CB -0.418 41.647 42.059 0.011 0.000 0.908 80 L HN 0.370 nan 8.230 nan 0.000 0.437 81 S N -0.612 115.096 115.700 0.013 0.000 2.603 81 S HA 0.083 4.553 4.470 -0.000 0.000 0.220 81 S C 1.572 176.171 174.600 -0.002 0.000 0.967 81 S CA 0.285 58.495 58.200 0.018 0.000 0.920 81 S CB -0.095 63.128 63.200 0.038 0.000 0.773 81 S HN 0.502 nan 8.310 nan 0.000 0.529 82 G N 1.166 109.951 108.800 -0.025 0.000 2.283 82 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.280 82 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.280 82 G C 0.253 175.116 174.900 -0.062 0.000 1.029 82 G CA 0.660 45.731 45.100 -0.048 0.000 0.840 82 G HN 0.593 nan 8.290 nan 0.000 0.505 83 L N -0.971 120.206 121.223 -0.076 0.000 2.700 83 L HA 0.235 4.575 4.340 -0.000 0.000 0.234 83 L C 2.430 179.206 176.870 -0.156 0.000 1.156 83 L CA -0.002 54.781 54.840 -0.096 0.000 0.946 83 L CB -0.037 41.958 42.059 -0.107 0.000 1.216 83 L HN 0.198 nan 8.230 nan 0.000 0.493 84 K N 0.139 120.412 120.400 -0.213 0.000 2.049 84 K HA -0.268 4.051 4.320 -0.000 0.000 0.219 84 K C 1.712 178.189 176.600 -0.206 0.000 1.056 84 K CA 2.096 58.209 56.287 -0.288 0.000 0.946 84 K CB -0.425 31.742 32.500 -0.554 0.000 0.723 84 K HN 0.239 nan 8.250 nan 0.000 0.453 85 Y N 0.927 121.214 120.300 -0.021 0.000 2.395 85 Y HA -0.090 4.460 4.550 -0.000 0.000 0.293 85 Y C 2.378 178.267 175.900 -0.019 0.000 1.123 85 Y CA 0.791 58.879 58.100 -0.020 0.000 1.227 85 Y CB -0.292 38.146 38.460 -0.037 0.000 1.012 85 Y HN 0.120 nan 8.280 nan 0.000 0.552 86 Q N -0.561 119.289 119.800 0.083 0.000 2.245 86 Q HA 0.101 4.441 4.340 -0.000 0.000 0.201 86 Q C 2.156 178.094 176.000 -0.103 0.000 0.955 86 Q CA 1.393 57.222 55.803 0.044 0.000 0.870 86 Q CB -0.093 28.685 28.738 0.067 0.000 0.945 86 Q HN 0.422 nan 8.270 nan 0.000 0.461 87 A N -0.616 122.027 122.820 -0.295 0.000 2.074 87 A HA 0.104 4.424 4.320 -0.000 0.000 0.200 87 A C 1.595 179.037 177.584 -0.236 0.000 1.335 87 A CA 0.073 51.692 52.037 -0.695 0.000 0.922 87 A CB 0.059 18.448 19.000 -1.019 0.000 0.972 87 A HN 0.142 nan 8.150 nan 0.000 0.475 88 N N 0.851 119.527 118.700 -0.041 0.000 2.120 88 N HA -0.092 4.648 4.740 -0.000 0.000 0.188 88 N C -0.993 174.717 175.510 0.333 0.000 1.024 88 N CA 1.658 54.791 53.050 0.137 0.000 0.852 88 N CB -1.234 37.425 38.487 0.286 0.000 1.003 88 N HN 0.260 nan 8.380 nan 0.000 0.424 89 P HA -0.085 nan 4.420 nan 0.000 0.216 89 P C 0.945 178.370 177.300 0.209 0.000 1.150 89 P CA 1.513 64.835 63.100 0.370 0.000 0.843 89 P CB -0.044 31.821 31.700 0.275 0.000 0.787 90 A N -1.022 121.913 122.820 0.192 0.000 1.968 90 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 90 A C 2.244 180.001 177.584 0.287 0.000 1.169 90 A CA 1.328 53.542 52.037 0.295 0.000 0.638 90 A CB -1.478 17.826 19.000 0.508 0.000 0.812 90 A HN 0.020 nan 8.150 nan 0.000 0.446 91 V N -1.080 118.857 119.914 0.038 0.000 2.270 91 V HA -0.207 3.912 4.120 -0.000 0.000 0.245 91 V C 2.256 178.055 176.094 -0.492 0.000 1.043 91 V CA 1.924 63.949 62.300 -0.459 0.000 1.014 91 V CB -1.110 30.172 31.823 -0.901 0.000 0.645 91 V HN 0.525 nan 8.190 nan 0.000 0.447 92 F N 0.926 120.723 119.950 -0.255 0.000 2.065 92 F HA -0.255 4.271 4.527 -0.000 0.000 0.298 92 F C 2.493 177.860 175.800 -0.721 0.000 1.112 92 F CA 2.399 60.156 58.000 -0.403 0.000 1.212 92 F CB -0.654 38.237 39.000 -0.182 0.000 0.975 92 F HN 0.073 nan 8.300 nan 0.000 0.476 93 K N 0.464 120.754 120.400 -0.183 0.000 2.009 93 K HA -0.212 4.108 4.320 -0.000 0.000 0.210 93 K C 2.295 178.880 176.600 -0.025 0.000 1.049 93 K CA 1.524 57.743 56.287 -0.114 0.000 0.929 93 K CB -0.484 31.902 32.500 -0.189 0.000 0.714 93 K HN 0.186 nan 8.250 nan 0.000 0.440 94 A N 0.845 123.622 122.820 -0.070 0.000 1.892 94 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 94 A C 2.312 179.817 177.584 -0.132 0.000 1.188 94 A CA 1.961 53.912 52.037 -0.143 0.000 0.631 94 A CB -0.834 17.845 19.000 -0.535 0.000 0.822 94 A HN 0.221 nan 8.150 nan 0.000 0.447 95 V N -0.994 118.820 119.914 -0.167 0.000 2.295 95 V HA -0.284 3.835 4.120 -0.000 0.000 0.246 95 V C 2.459 178.684 176.094 0.220 0.000 1.049 95 V CA 2.008 64.308 62.300 -0.002 0.000 1.024 95 V CB -1.115 30.730 31.823 0.036 0.000 0.648 95 V HN 0.640 nan 8.190 nan 0.000 0.447 96 Y N 0.997 121.396 120.300 0.166 0.000 2.151 96 Y HA -0.211 4.339 4.550 -0.000 0.000 0.284 96 Y C 2.588 178.561 175.900 0.121 0.000 1.166 96 Y CA 1.244 59.447 58.100 0.172 0.000 1.163 96 Y CB -0.951 37.644 38.460 0.224 0.000 0.974 96 Y HN 0.440 nan 8.280 nan 0.000 0.511 97 E N -0.544 119.813 120.200 0.262 0.000 2.216 97 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 97 E C 0.598 177.268 176.600 0.117 0.000 0.988 97 E CA 0.662 57.164 56.400 0.170 0.000 0.834 97 E CB -0.138 29.647 29.700 0.142 0.000 0.772 97 E HN 0.442 nan 8.360 nan 0.000 0.479 98 Q N -0.907 118.953 119.800 0.100 0.000 2.468 98 Q HA -0.297 4.043 4.340 -0.000 0.000 0.256 98 Q C 0.881 176.910 176.000 0.049 0.000 0.984 98 Q CA 0.820 56.665 55.803 0.069 0.000 1.110 98 Q CB -1.059 27.726 28.738 0.078 0.000 1.527 98 Q HN 0.219 nan 8.270 nan 0.000 0.535 99 K N 0.240 120.669 120.400 0.048 0.000 2.155 99 K HA 0.044 4.364 4.320 -0.000 0.000 0.203 99 K C 1.258 177.876 176.600 0.030 0.000 1.052 99 K CA 1.374 57.688 56.287 0.045 0.000 0.948 99 K CB 0.133 32.669 32.500 0.059 0.000 0.728 99 K HN 0.494 nan 8.250 nan 0.000 0.448 100 I N -2.788 117.787 120.570 0.009 0.000 2.892 100 I HA 0.369 4.538 4.170 -0.000 0.000 0.306 100 I C -0.643 175.453 176.117 -0.034 0.000 1.078 100 I CA -1.259 60.038 61.300 -0.005 0.000 1.032 100 I CB 2.159 40.159 38.000 -0.000 0.000 1.229 100 I HN -0.279 nan 8.210 nan 0.000 0.435 101 R N 2.962 123.447 120.500 -0.025 0.000 2.870 101 R HA 0.300 4.640 4.340 -0.000 0.000 0.254 101 R C 0.419 176.684 176.300 -0.059 0.000 1.392 101 R CA -0.431 55.652 56.100 -0.029 0.000 1.322 101 R CB 0.384 30.681 30.300 -0.005 0.000 1.205 101 R HN 0.832 nan 8.270 nan 0.000 0.597 102 L N 2.789 123.941 121.223 -0.119 0.000 2.362 102 L HA -0.064 4.276 4.340 -0.000 0.000 0.219 102 L C 1.247 178.057 176.870 -0.099 0.000 1.134 102 L CA 1.589 56.316 54.840 -0.189 0.000 0.807 102 L CB 0.079 41.918 42.059 -0.368 0.000 0.927 102 L HN 0.551 nan 8.230 nan 0.000 0.447 103 E N -0.382 119.789 120.200 -0.050 0.000 2.160 103 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 103 E C 0.778 177.397 176.600 0.032 0.000 0.991 103 E CA 0.786 57.182 56.400 -0.006 0.000 0.810 103 E CB -0.288 29.413 29.700 0.001 0.000 0.742 103 E HN 0.472 nan 8.360 nan 0.000 0.466 104 N N 0.217 118.929 118.700 0.020 0.000 2.444 104 N HA 0.028 4.768 4.740 -0.000 0.000 0.271 104 N C 0.722 176.261 175.510 0.049 0.000 1.069 104 N CA -0.161 52.912 53.050 0.037 0.000 0.965 104 N CB 0.681 39.179 38.487 0.019 0.000 1.092 104 N HN -0.051 nan 8.380 nan 0.000 0.476 105 R N 2.275 122.837 120.500 0.102 0.000 2.094 105 R HA -0.178 4.162 4.340 -0.000 0.000 0.239 105 R C 1.295 177.589 176.300 -0.010 0.000 1.137 105 R CA 2.183 58.350 56.100 0.112 0.000 0.943 105 R CB -0.327 30.111 30.300 0.231 0.000 0.850 105 R HN 0.651 nan 8.270 nan 0.000 0.433 106 S N 0.059 115.770 115.700 0.018 0.000 2.365 106 S HA -0.169 4.301 4.470 -0.000 0.000 0.225 106 S C 1.999 176.598 174.600 -0.002 0.000 1.039 106 S CA 1.644 59.846 58.200 0.005 0.000 1.033 106 S CB -0.397 62.813 63.200 0.016 0.000 0.887 106 S HN 0.207 nan 8.310 nan 0.000 0.447 107 V N 2.048 121.964 119.914 0.004 0.000 2.270 107 V HA -0.182 3.937 4.120 -0.000 0.000 0.245 107 V C 2.730 178.844 176.094 0.033 0.000 1.043 107 V CA 1.668 63.978 62.300 0.017 0.000 1.014 107 V CB -1.331 30.495 31.823 0.005 0.000 0.645 107 V HN 0.561 nan 8.190 nan 0.000 0.447 108 A N 0.483 123.286 122.820 -0.029 0.000 1.948 108 A HA -0.167 4.153 4.320 -0.000 0.000 0.220 108 A C 2.389 179.983 177.584 0.017 0.000 1.177 108 A CA 2.190 54.201 52.037 -0.043 0.000 0.636 108 A CB -1.260 17.605 19.000 -0.224 0.000 0.815 108 A HN 0.555 nan 8.150 nan 0.000 0.449 109 G N -0.889 107.854 108.800 -0.095 0.000 2.421 109 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.216 109 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.216 109 G C 1.759 176.652 174.900 -0.012 0.000 1.171 109 G CA 2.054 47.106 45.100 -0.081 0.000 0.775 109 G HN 0.818 nan 8.290 nan 0.000 0.543 110 K N -0.045 120.364 120.400 0.017 0.000 2.148 110 K HA -0.057 4.263 4.320 -0.000 0.000 0.204 110 K C 2.060 178.684 176.600 0.041 0.000 1.050 110 K CA 1.325 57.621 56.287 0.016 0.000 0.942 110 K CB -0.998 31.516 32.500 0.023 0.000 0.724 110 K HN 0.590 nan 8.250 nan 0.000 0.446 111 W N 0.962 122.217 121.300 -0.075 0.000 2.353 111 W HA -0.104 4.556 4.660 -0.000 0.000 0.319 111 W C 2.408 178.885 176.519 -0.071 0.000 1.207 111 W CA 2.360 59.666 57.345 -0.064 0.000 1.291 111 W CB -0.283 29.144 29.460 -0.054 0.000 1.159 111 W HN 0.331 nan 8.180 nan 0.000 0.478 112 A N 0.371 123.140 122.820 -0.085 0.000 1.908 112 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 112 A C 2.012 179.342 177.584 -0.423 0.000 1.181 112 A CA 1.780 53.600 52.037 -0.361 0.000 0.627 112 A CB -1.121 17.907 19.000 0.047 0.000 0.818 112 A HN 0.388 nan 8.150 nan 0.000 0.445 113 L N 0.663 121.739 121.223 -0.245 0.000 2.275 113 L HA -0.100 4.240 4.340 -0.000 0.000 0.215 113 L C 2.634 179.345 176.870 -0.265 0.000 1.119 113 L CA 2.212 56.922 54.840 -0.216 0.000 0.790 113 L CB -1.036 40.950 42.059 -0.123 0.000 0.919 113 L HN 0.678 nan 8.230 nan 0.000 0.443 114 S N -2.220 113.290 115.700 -0.315 0.000 2.503 114 S HA 0.005 4.475 4.470 -0.000 0.000 0.217 114 S C 1.011 175.371 174.600 -0.400 0.000 0.999 114 S CA -0.334 57.693 58.200 -0.290 0.000 0.914 114 S CB 0.036 63.108 63.200 -0.213 0.000 0.782 114 S HN 0.197 nan 8.310 nan 0.000 0.520 115 Q N 2.041 121.459 119.800 -0.637 0.000 2.274 115 Q HA 0.246 4.586 4.340 -0.000 0.000 0.280 115 Q C 0.596 176.226 176.000 -0.616 0.000 1.047 115 Q CA 0.200 55.537 55.803 -0.777 0.000 0.907 115 Q CB 1.131 29.043 28.738 -1.378 0.000 1.171 115 Q HN 0.281 nan 8.270 nan 0.000 0.381 116 K N 1.674 121.828 120.400 -0.409 0.000 2.372 116 K HA 0.259 4.579 4.320 -0.000 0.000 0.200 116 K C 1.015 177.493 176.600 -0.204 0.000 1.022 116 K CA 0.740 56.868 56.287 -0.265 0.000 1.125 116 K CB 0.312 32.711 32.500 -0.168 0.000 0.855 116 K HN 0.751 nan 8.250 nan 0.000 0.524 117 G N 0.091 108.749 108.800 -0.236 0.000 3.079 117 G HA2 0.331 4.291 3.960 -0.000 0.000 0.233 117 G HA3 0.331 4.291 3.960 -0.000 0.000 0.233 117 G C 0.074 175.018 174.900 0.074 0.000 1.062 117 G CA -0.068 45.005 45.100 -0.046 0.000 0.809 117 G HN 0.482 nan 8.290 nan 0.000 0.535 118 F N -1.682 118.218 119.950 -0.083 0.000 2.685 118 F HA 0.623 5.150 4.527 -0.000 0.000 0.315 118 F C -1.490 174.260 175.800 -0.083 0.000 1.126 118 F CA -2.006 55.955 58.000 -0.065 0.000 0.950 118 F CB 0.942 39.913 39.000 -0.048 0.000 1.360 118 F HN -0.179 nan 8.300 nan 0.000 0.469 119 D N 1.260 121.750 120.400 0.150 0.000 2.367 119 D HA 0.234 4.874 4.640 -0.000 0.000 0.255 119 D C 1.222 177.588 176.300 0.109 0.000 1.300 119 D CA 0.640 54.670 54.000 0.049 0.000 0.959 119 D CB 1.166 42.008 40.800 0.070 0.000 1.064 119 D HN 0.839 nan 8.370 nan 0.000 0.509 120 G N 3.658 112.378 108.800 -0.132 0.000 2.422 120 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.218 120 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.218 120 G C 1.480 176.382 174.900 0.003 0.000 1.140 120 G CA 0.341 45.386 45.100 -0.093 0.000 0.775 120 G HN 0.432 nan 8.290 nan 0.000 0.545 121 K N 0.189 120.577 120.400 -0.020 0.000 2.057 121 K HA -0.006 4.313 4.320 -0.000 0.000 0.206 121 K C 2.396 179.019 176.600 0.038 0.000 1.050 121 K CA 1.076 57.364 56.287 0.001 0.000 0.935 121 K CB -0.121 32.370 32.500 -0.015 0.000 0.715 121 K HN 0.183 nan 8.250 nan 0.000 0.439 122 K N 0.931 121.364 120.400 0.053 0.000 2.103 122 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 122 K C 1.038 177.692 176.600 0.089 0.000 1.048 122 K CA 0.524 56.850 56.287 0.066 0.000 0.930 122 K CB -0.146 32.394 32.500 0.067 0.000 0.716 122 K HN -0.048 nan 8.250 nan 0.000 0.444 126 A N 0.171 123.053 122.820 0.104 0.000 1.898 126 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 126 A C 1.647 179.303 177.584 0.120 0.000 1.181 126 A CA 1.506 53.599 52.037 0.093 0.000 0.620 126 A CB -0.704 18.346 19.000 0.083 0.000 0.819 126 A HN 0.443 nan 8.150 nan 0.000 0.442 127 Y N 0.778 121.098 120.300 0.034 0.000 2.241 127 Y HA -0.219 4.330 4.550 -0.000 0.000 0.286 127 Y C 0.768 176.683 175.900 0.024 0.000 1.166 127 Y CA 2.060 60.180 58.100 0.033 0.000 1.203 127 Y CB 0.147 38.635 38.460 0.047 0.000 0.977 127 Y HN 0.315 nan 8.280 nan 0.000 0.529 128 D N -0.552 119.971 120.400 0.206 0.000 2.368 128 D HA 0.082 4.722 4.640 -0.000 0.000 0.218 128 D C 0.370 176.704 176.300 0.056 0.000 1.112 128 D CA 0.423 54.502 54.000 0.131 0.000 0.834 128 D CB -0.042 40.849 40.800 0.152 0.000 0.953 128 D HN 0.231 nan 8.370 nan 0.000 0.505 129 S N 0.366 116.087 115.700 0.035 0.000 2.646 129 S HA 0.346 4.816 4.470 -0.000 0.000 0.276 129 S C -1.446 173.150 174.600 -0.006 0.000 1.222 129 S CA -0.985 57.225 58.200 0.016 0.000 1.014 129 S CB 2.376 65.587 63.200 0.019 0.000 0.991 129 S HN -0.202 nan 8.310 nan 0.000 0.533 130 P HA -0.089 nan 4.420 nan 0.000 0.217 130 P C 0.906 178.196 177.300 -0.017 0.000 1.150 130 P CA 1.238 64.332 63.100 -0.011 0.000 0.832 130 P CB -0.033 31.665 31.700 -0.004 0.000 0.787 131 E N 0.597 120.789 120.200 -0.012 0.000 2.070 131 E HA -0.172 4.178 4.350 -0.000 0.000 0.197 131 E C 2.300 178.884 176.600 -0.026 0.000 1.004 131 E CA 1.962 58.354 56.400 -0.013 0.000 0.805 131 E CB -1.188 28.509 29.700 -0.006 0.000 0.744 131 E HN 0.244 nan 8.360 nan 0.000 0.451 132 A N 0.777 123.573 122.820 -0.040 0.000 1.898 132 A HA 0.003 4.323 4.320 -0.000 0.000 0.216 132 A C 2.363 179.882 177.584 -0.109 0.000 1.181 132 A CA 1.702 53.696 52.037 -0.073 0.000 0.620 132 A CB -0.839 18.105 19.000 -0.094 0.000 0.819 132 A HN 0.285 nan 8.150 nan 0.000 0.442 133 A N 0.005 122.759 122.820 -0.111 0.000 1.902 133 A HA 0.146 4.466 4.320 -0.000 0.000 0.217 133 A C 2.510 180.055 177.584 -0.065 0.000 1.181 133 A CA 2.170 54.142 52.037 -0.108 0.000 0.623 133 A CB -1.060 17.891 19.000 -0.083 0.000 0.818 133 A HN 1.014 nan 8.150 nan 0.000 0.443 134 A N 0.019 122.814 122.820 -0.041 0.000 1.851 134 A HA 0.109 4.428 4.320 -0.000 0.000 0.216 134 A C 2.569 180.144 177.584 -0.015 0.000 1.195 134 A CA 2.459 54.484 52.037 -0.021 0.000 0.622 134 A CB -1.310 17.684 19.000 -0.011 0.000 0.831 134 A HN 1.221 nan 8.150 nan 0.000 0.444 135 A N -0.207 122.603 122.820 -0.017 0.000 1.927 135 A HA -0.008 4.312 4.320 -0.000 0.000 0.220 135 A C 2.496 180.075 177.584 -0.007 0.000 1.185 135 A CA 2.679 54.713 52.037 -0.006 0.000 0.639 135 A CB -1.096 17.898 19.000 -0.009 0.000 0.820 135 A HN 1.226 nan 8.150 nan 0.000 0.451 136 A N -0.887 121.912 122.820 -0.036 0.000 1.930 136 A HA 0.024 4.343 4.320 -0.000 0.000 0.217 136 A C 2.202 179.775 177.584 -0.018 0.000 1.175 136 A CA 1.381 53.391 52.037 -0.044 0.000 0.627 136 A CB -0.468 18.476 19.000 -0.092 0.000 0.815 136 A HN 0.517 nan 8.150 nan 0.000 0.443 137 L N -0.618 120.597 121.223 -0.013 0.000 2.056 137 L HA -0.064 4.276 4.340 -0.000 0.000 0.207 137 L C 1.618 178.504 176.870 0.027 0.000 1.078 137 L CA 1.115 55.957 54.840 0.004 0.000 0.749 137 L CB -0.332 41.726 42.059 -0.000 0.000 0.901 137 L HN 0.446 nan 8.230 nan 0.000 0.433 141 K N 1.053 121.499 120.400 0.076 0.000 2.057 141 K HA -0.032 4.288 4.320 -0.000 0.000 0.207 141 K C 1.975 178.636 176.600 0.101 0.000 1.049 141 K CA 1.376 57.701 56.287 0.065 0.000 0.931 141 K CB 0.001 32.536 32.500 0.058 0.000 0.714 141 K HN 0.281 nan 8.250 nan 0.000 0.440 142 L N 0.212 121.554 121.223 0.197 0.000 2.017 142 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 142 L C 2.435 179.451 176.870 0.243 0.000 1.073 142 L CA 1.627 56.683 54.840 0.359 0.000 0.745 142 L CB -0.751 41.603 42.059 0.491 0.000 0.894 142 L HN 0.264 nan 8.230 nan 0.000 0.432 143 T N -0.574 114.059 114.554 0.131 0.000 2.635 143 T HA -0.236 4.114 4.350 -0.000 0.000 0.267 143 T C 1.724 176.454 174.700 0.050 0.000 1.040 143 T CA 1.736 63.854 62.100 0.029 0.000 1.156 143 T CB -0.234 68.682 68.868 0.080 0.000 0.863 143 T HN 0.415 nan 8.240 nan 0.000 0.430 144 E N 0.616 120.845 120.200 0.049 0.000 2.072 144 E HA -0.139 4.211 4.350 -0.000 0.000 0.190 144 E C 2.430 178.996 176.600 -0.057 0.000 0.982 144 E CA 0.811 57.219 56.400 0.013 0.000 0.803 144 E CB -0.153 29.554 29.700 0.012 0.000 0.755 144 E HN 0.500 nan 8.360 nan 0.000 0.453 145 Q N -0.089 119.633 119.800 -0.130 0.000 2.084 145 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 145 Q C 0.937 176.656 176.000 -0.468 0.000 0.978 145 Q CA 1.397 56.985 55.803 -0.360 0.000 0.844 145 Q CB 0.107 28.498 28.738 -0.579 0.000 0.898 145 Q HN 0.331 nan 8.270 nan 0.000 0.426 146 Y N -0.493 119.797 120.300 -0.016 0.000 2.485 146 Y HA 0.339 4.889 4.550 -0.000 0.000 0.260 146 Y C -0.220 175.645 175.900 -0.058 0.000 1.173 146 Y CA -0.165 57.915 58.100 -0.033 0.000 1.252 146 Y CB 0.527 38.969 38.460 -0.031 0.000 1.123 146 Y HN -0.015 nan 8.280 nan 0.000 0.524 147 R N 0.637 121.156 120.500 0.032 0.000 3.267 147 R HA -0.152 4.188 4.340 -0.000 0.000 0.254 147 R C -1.159 175.152 176.300 0.019 0.000 0.993 147 R CA 0.094 56.205 56.100 0.018 0.000 0.670 147 R CB -1.904 28.400 30.300 0.007 0.000 1.125 147 R HN 0.123 nan 8.270 nan 0.000 0.434 148 I N 2.457 123.022 120.570 -0.008 0.000 2.311 148 I HA -0.004 4.166 4.170 -0.000 0.000 0.297 148 I C 1.320 177.575 176.117 0.231 0.000 1.131 148 I CA 0.162 61.444 61.300 -0.031 0.000 1.289 148 I CB 0.225 37.983 38.000 -0.404 0.000 1.446 148 I HN 0.266 nan 8.210 nan 0.000 0.524 149 D N 2.473 122.958 120.400 0.143 0.000 2.379 149 D HA 0.010 4.650 4.640 -0.000 0.000 0.208 149 D C 0.540 176.857 176.300 0.028 0.000 1.065 149 D CA -0.004 53.996 54.000 -0.001 0.000 0.848 149 D CB 0.382 41.111 40.800 -0.118 0.000 0.949 149 D HN 0.383 nan 8.370 nan 0.000 0.509 150 S N -0.628 115.241 115.700 0.283 0.000 2.569 150 S HA 0.695 5.165 4.470 -0.000 0.000 0.280 150 S C -0.389 174.493 174.600 0.470 0.000 1.111 150 S CA -0.683 57.729 58.200 0.353 0.000 0.887 150 S CB 1.869 65.182 63.200 0.188 0.000 1.095 150 S HN 0.190 nan 8.310 nan 0.000 0.476 151 T N -0.065 114.780 114.554 0.485 0.000 2.841 151 T HA 0.781 5.131 4.350 -0.000 0.000 0.283 151 T C -2.883 171.955 174.700 0.231 0.000 1.000 151 T CA -1.467 60.837 62.100 0.339 0.000 0.977 151 T CB 0.947 69.981 68.868 0.276 0.000 0.979 151 T HN 0.634 nan 8.240 nan 0.000 0.446 152 P HA 0.428 nan 4.420 nan 0.000 0.281 152 P C -0.562 176.929 177.300 0.319 0.000 1.249 152 P CA -0.341 62.882 63.100 0.205 0.000 0.810 152 P CB 1.027 32.798 31.700 0.119 0.000 1.008 153 T N -1.511 113.269 114.554 0.377 0.000 2.841 153 T HA 0.527 4.877 4.350 -0.000 0.000 0.283 153 T C -0.529 174.413 174.700 0.402 0.000 1.000 153 T CA -0.692 61.655 62.100 0.412 0.000 0.977 153 T CB 1.019 70.070 68.868 0.304 0.000 0.979 153 T HN 0.132 nan 8.240 nan 0.000 0.446 154 V N 4.272 124.383 119.914 0.329 0.000 2.448 154 V HA 0.517 4.637 4.120 -0.000 0.000 0.295 154 V C -0.360 175.809 176.094 0.125 0.000 1.025 154 V CA -0.819 61.604 62.300 0.204 0.000 0.859 154 V CB 1.275 33.210 31.823 0.186 0.000 0.988 154 V HN 0.897 nan 8.190 nan 0.000 0.431 155 I N 5.227 125.856 120.570 0.099 0.000 2.389 155 I HA 0.427 4.597 4.170 -0.000 0.000 0.288 155 I C -0.380 175.726 176.117 -0.018 0.000 0.999 155 I CA -0.569 60.761 61.300 0.051 0.000 1.129 155 I CB 1.980 40.019 38.000 0.065 0.000 1.288 155 I HN 0.284 nan 8.210 nan 0.000 0.444 156 V N 5.707 125.622 119.914 0.001 0.000 2.407 156 V HA 0.474 4.594 4.120 -0.000 0.000 0.278 156 V C 1.062 177.149 176.094 -0.011 0.000 1.037 156 V CA -0.105 62.184 62.300 -0.020 0.000 0.900 156 V CB 0.902 32.723 31.823 -0.002 0.000 0.983 156 V HN 1.061 nan 8.190 nan 0.000 0.459 157 G N 3.780 112.543 108.800 -0.062 0.000 2.179 157 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.257 157 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.257 157 G C 1.205 176.039 174.900 -0.110 0.000 1.010 157 G CA 0.675 45.739 45.100 -0.059 0.000 0.736 157 G HN 2.226 nan 8.290 nan 0.000 0.513 158 G N -0.942 107.782 108.800 -0.127 0.000 2.220 158 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.269 158 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.269 158 G C 1.078 175.847 174.900 -0.217 0.000 0.977 158 G CA 1.680 46.687 45.100 -0.155 0.000 0.634 158 G HN 1.049 nan 8.290 nan 0.000 0.539 159 K N -1.480 118.726 120.400 -0.324 0.000 2.387 159 K HA 0.301 4.621 4.320 -0.000 0.000 0.197 159 K C -0.152 176.092 176.600 -0.593 0.000 1.127 159 K CA 0.286 56.231 56.287 -0.571 0.000 0.950 159 K CB 0.710 32.629 32.500 -0.968 0.000 1.017 159 K HN 0.346 nan 8.250 nan 0.000 0.519 160 Y N 1.378 121.688 120.300 0.017 0.000 2.328 160 Y HA 0.381 4.930 4.550 -0.000 0.000 0.336 160 Y C -0.186 175.741 175.900 0.045 0.000 0.960 160 Y CA -1.250 56.890 58.100 0.068 0.000 1.134 160 Y CB 1.210 39.691 38.460 0.036 0.000 1.166 160 Y HN -0.172 nan 8.280 nan 0.000 0.464 161 R N 2.166 122.794 120.500 0.214 0.000 2.368 161 R HA 0.696 5.035 4.340 -0.000 0.000 0.302 161 R C -1.235 175.118 176.300 0.088 0.000 1.002 161 R CA -0.624 55.547 56.100 0.119 0.000 0.929 161 R CB 0.965 31.321 30.300 0.093 0.000 1.073 161 R HN 0.569 nan 8.270 nan 0.000 0.464 162 V N 6.040 125.938 119.914 -0.027 0.000 2.607 162 V HA 0.285 4.405 4.120 -0.000 0.000 0.289 162 V C 0.320 176.237 176.094 -0.295 0.000 1.053 162 V CA -0.408 61.762 62.300 -0.216 0.000 0.996 162 V CB 1.500 33.046 31.823 -0.463 0.000 0.995 162 V HN 0.650 nan 8.190 nan 0.000 0.476 163 I N 4.568 124.976 120.570 -0.269 0.000 2.330 163 I HA 0.353 4.523 4.170 -0.000 0.000 0.289 163 I C -0.818 175.158 176.117 -0.234 0.000 1.001 163 I CA -0.185 61.007 61.300 -0.179 0.000 1.193 163 I CB 0.959 38.928 38.000 -0.052 0.000 1.345 163 I HN 0.403 nan 8.210 nan 0.000 0.461 164 F N 6.326 126.312 119.950 0.060 0.000 2.405 164 F HA 0.195 4.722 4.527 -0.000 0.000 0.358 164 F C 1.055 176.887 175.800 0.054 0.000 1.151 164 F CA -0.315 57.719 58.000 0.057 0.000 1.161 164 F CB 0.180 39.219 39.000 0.065 0.000 1.245 164 F HN 0.579 nan 8.300 nan 0.000 0.545 165 N N -0.022 118.793 118.700 0.190 0.000 2.082 165 N HA 0.057 4.797 4.740 -0.000 0.000 0.228 165 N C -0.202 175.378 175.510 0.116 0.000 1.341 165 N CA -0.067 53.062 53.050 0.130 0.000 0.873 165 N CB -0.160 38.375 38.487 0.081 0.000 1.137 165 N HN 0.222 nan 8.380 nan 0.000 0.505 166 N N 0.472 119.255 118.700 0.139 0.000 2.467 166 N HA 0.425 5.165 4.740 -0.000 0.000 0.278 166 N C 0.732 176.331 175.510 0.148 0.000 1.306 166 N CA 0.569 53.691 53.050 0.121 0.000 0.905 166 N CB 1.073 39.620 38.487 0.101 0.000 1.236 166 N HN 0.433 nan 8.380 nan 0.000 0.509 167 G N 1.128 110.027 108.800 0.166 0.000 2.609 167 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.288 167 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.288 167 G C 0.579 175.624 174.900 0.242 0.000 1.211 167 G CA 0.559 45.766 45.100 0.177 0.000 0.963 167 G HN 0.347 nan 8.290 nan 0.000 0.541 168 F N 1.606 121.602 119.950 0.076 0.000 2.557 168 F HA 0.339 4.866 4.527 -0.000 0.000 0.278 168 F C 2.183 178.052 175.800 0.115 0.000 1.051 168 F CA 1.455 59.494 58.000 0.065 0.000 1.357 168 F CB 0.244 39.253 39.000 0.016 0.000 1.104 168 F HN 0.296 nan 8.300 nan 0.000 0.654 169 D N 0.033 120.556 120.400 0.205 0.000 2.249 169 D HA 0.068 4.708 4.640 -0.000 0.000 0.205 169 D C 2.357 178.702 176.300 0.076 0.000 0.962 169 D CA 1.086 55.154 54.000 0.114 0.000 0.860 169 D CB -0.671 40.239 40.800 0.183 0.000 0.955 169 D HN 0.388 nan 8.370 nan 0.000 0.505 170 G N 0.675 109.541 108.800 0.110 0.000 2.432 170 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.219 170 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.219 170 G C 1.694 176.662 174.900 0.114 0.000 1.135 170 G CA 0.829 46.004 45.100 0.125 0.000 0.767 170 G HN 0.375 nan 8.290 nan 0.000 0.550 171 G N 0.869 109.743 108.800 0.124 0.000 2.480 171 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.216 171 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.216 171 G C 2.010 176.923 174.900 0.022 0.000 1.200 171 G CA 2.340 47.532 45.100 0.154 0.000 0.782 171 G HN 0.876 nan 8.290 nan 0.000 0.554 172 V N -0.730 119.144 119.914 -0.066 0.000 2.490 172 V HA -0.171 3.948 4.120 -0.000 0.000 0.250 172 V C 2.392 178.489 176.094 0.004 0.000 1.061 172 V CA 2.680 64.942 62.300 -0.064 0.000 1.064 172 V CB -0.851 30.907 31.823 -0.108 0.000 0.670 172 V HN 0.477 nan 8.190 nan 0.000 0.461 173 H N 1.285 120.322 119.070 -0.055 0.000 2.357 173 H HA -0.056 4.500 4.556 -0.000 0.000 0.301 173 H C 2.258 177.548 175.328 -0.063 0.000 1.082 173 H CA 2.525 58.546 56.048 -0.045 0.000 1.342 173 H CB -0.637 29.110 29.762 -0.025 0.000 1.389 173 H HN 0.493 nan 8.280 nan 0.000 0.511 174 T N 0.754 115.227 114.554 -0.134 0.000 2.708 174 T HA -0.109 4.241 4.350 -0.000 0.000 0.266 174 T C 2.242 176.810 174.700 -0.221 0.000 1.037 174 T CA 1.608 63.582 62.100 -0.209 0.000 1.146 174 T CB -0.284 68.497 68.868 -0.145 0.000 0.865 174 T HN 0.261 nan 8.240 nan 0.000 0.435 175 I N 0.755 121.233 120.570 -0.154 0.000 2.099 175 I HA -0.223 3.947 4.170 -0.000 0.000 0.239 175 I C 2.606 178.639 176.117 -0.140 0.000 1.066 175 I CA 1.518 62.741 61.300 -0.129 0.000 1.324 175 I CB -0.305 37.650 38.000 -0.076 0.000 1.037 175 I HN 0.155 nan 8.210 nan 0.000 0.401 176 K N 0.472 120.796 120.400 -0.127 0.000 2.103 176 K HA -0.215 4.105 4.320 -0.000 0.000 0.207 176 K C 2.034 178.535 176.600 -0.166 0.000 1.048 176 K CA 1.519 57.737 56.287 -0.115 0.000 0.930 176 K CB -0.111 32.349 32.500 -0.065 0.000 0.716 176 K HN 0.362 nan 8.250 nan 0.000 0.444 177 E N 0.238 120.279 120.200 -0.265 0.000 2.106 177 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 177 E C 1.847 178.282 176.600 -0.276 0.000 0.984 177 E CA 0.780 57.002 56.400 -0.296 0.000 0.806 177 E CB 0.029 29.480 29.700 -0.416 0.000 0.750 177 E HN 0.082 nan 8.360 nan 0.000 0.458 178 L N 0.439 121.489 121.223 -0.288 0.000 2.046 178 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 178 L C 2.482 179.245 176.870 -0.178 0.000 1.077 178 L CA 1.230 55.889 54.840 -0.302 0.000 0.747 178 L CB -0.748 41.155 42.059 -0.259 0.000 0.896 178 L HN 0.108 nan 8.230 nan 0.000 0.432 179 V N -1.115 118.723 119.914 -0.127 0.000 2.626 179 V HA -0.169 3.951 4.120 -0.000 0.000 0.252 179 V C 2.394 178.444 176.094 -0.072 0.000 1.067 179 V CA 1.579 63.831 62.300 -0.079 0.000 1.081 179 V CB -0.556 31.227 31.823 -0.067 0.000 0.686 179 V HN 0.339 nan 8.190 nan 0.000 0.468 180 A N -0.059 122.703 122.820 -0.097 0.000 1.898 180 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 180 A C 2.385 179.915 177.584 -0.090 0.000 1.181 180 A CA 1.916 53.903 52.037 -0.083 0.000 0.620 180 A CB -0.670 18.275 19.000 -0.092 0.000 0.819 180 A HN 0.603 nan 8.150 nan 0.000 0.442 181 K N -0.185 120.131 120.400 -0.140 0.000 2.057 181 K HA -0.105 4.215 4.320 -0.000 0.000 0.207 181 K C 1.791 178.346 176.600 -0.074 0.000 1.049 181 K CA 1.649 57.839 56.287 -0.161 0.000 0.931 181 K CB -0.230 32.073 32.500 -0.328 0.000 0.714 181 K HN 0.274 nan 8.250 nan 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