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 2pr8_1_B DATA FIRST_RESID 11 DATA SEQUENCE DSVTLRLMTE HDLAMLYEWL NRSHIVEWWG GEEARPTLAD VQEQYLPSVL DATA SEQUENCE AQESVTPYIA MLNGEPIGYA QSYVALGSGD GWWEEETDPG VRGIDLSLAN DATA SEQUENCE ASQLGKGLGT KLVRALVELL FNDPEVTKIQ TDPSPSNLRA IRCYEKAGFE DATA SEQUENCE RQGTVTTPDG PAVYMVQTRQ AFE 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.301 176.300 0.002 0.000 2.045 11 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 11 D CB 0.000 40.801 40.800 0.001 0.000 0.688 12 S N 0.821 116.524 115.700 0.005 0.000 2.622 12 S HA 0.538 5.007 4.470 -0.001 0.000 0.283 12 S C -0.666 173.939 174.600 0.008 0.000 1.197 12 S CA 0.091 58.296 58.200 0.008 0.000 1.146 12 S CB 0.494 63.701 63.200 0.011 0.000 1.007 12 S HN 1.425 nan 8.310 nan 0.000 0.478 13 V N 5.226 125.143 119.914 0.005 0.000 2.407 13 V HA 0.811 4.930 4.120 -0.001 0.000 0.278 13 V C -0.316 175.780 176.094 0.004 0.000 1.037 13 V CA 0.405 62.707 62.300 0.003 0.000 0.900 13 V CB 1.171 32.990 31.823 -0.007 0.000 0.983 13 V HN 0.856 nan 8.190 nan 0.000 0.459 14 T N 6.637 121.196 114.554 0.008 0.000 2.887 14 T HA 0.784 5.133 4.350 -0.001 0.000 0.292 14 T C -1.078 173.628 174.700 0.010 0.000 1.087 14 T CA -0.487 61.618 62.100 0.009 0.000 1.009 14 T CB 1.651 70.532 68.868 0.023 0.000 1.203 14 T HN 0.667 nan 8.240 nan 0.000 0.518 15 L N 1.606 122.832 121.223 0.005 0.000 2.409 15 L HA 0.736 5.075 4.340 -0.001 0.000 0.262 15 L C -0.314 176.606 176.870 0.084 0.000 0.992 15 L CA -0.901 53.955 54.840 0.026 0.000 0.817 15 L CB 2.196 44.202 42.059 -0.088 0.000 1.350 15 L HN 0.649 nan 8.230 nan 0.000 0.411 16 R N 1.676 122.266 120.500 0.150 0.000 2.867 16 R HA 0.764 5.103 4.340 -0.001 0.000 0.268 16 R C -1.282 175.145 176.300 0.212 0.000 1.014 16 R CA -1.012 55.184 56.100 0.159 0.000 0.946 16 R CB 1.267 31.630 30.300 0.106 0.000 1.208 16 R HN 0.355 nan 8.270 nan 0.000 0.477 17 L N 2.105 123.409 121.223 0.135 0.000 2.453 17 L HA 0.176 4.515 4.340 -0.001 0.000 0.272 17 L C 0.689 177.566 176.870 0.013 0.000 1.182 17 L CA -0.096 54.748 54.840 0.008 0.000 0.858 17 L CB 0.658 42.704 42.059 -0.022 0.000 1.120 17 L HN 0.589 nan 8.230 nan 0.000 0.474 18 M N 3.415 122.996 119.600 -0.031 0.000 2.242 18 M HA 0.263 4.743 4.480 -0.001 0.000 0.344 18 M C 0.108 176.429 176.300 0.034 0.000 1.140 18 M CA -0.049 55.275 55.300 0.041 0.000 1.160 18 M CB 1.095 33.757 32.600 0.102 0.000 1.491 18 M HN 0.774 nan 8.290 nan 0.000 0.459 19 T N -0.012 114.573 114.554 0.053 0.000 2.888 19 T HA 0.391 4.740 4.350 -0.001 0.000 0.288 19 T C 0.508 175.244 174.700 0.060 0.000 1.063 19 T CA -0.781 61.348 62.100 0.049 0.000 1.010 19 T CB 1.283 70.180 68.868 0.049 0.000 1.214 19 T HN 0.774 nan 8.240 nan 0.000 0.533 20 E N -0.590 119.645 120.200 0.058 0.000 2.153 20 E HA -0.186 4.163 4.350 -0.001 0.000 0.194 20 E C 1.699 178.346 176.600 0.080 0.000 0.988 20 E CA 1.061 57.495 56.400 0.057 0.000 0.811 20 E CB -0.277 29.449 29.700 0.044 0.000 0.746 20 E HN 0.698 nan 8.360 nan 0.000 0.466 21 H N 1.299 120.355 119.070 -0.025 0.000 2.426 21 H HA -0.126 4.432 4.556 0.003 0.000 0.298 21 H C 1.269 176.561 175.328 -0.059 0.000 1.107 21 H CA 1.518 57.544 56.048 -0.036 0.000 1.298 21 H CB 0.026 29.772 29.762 -0.027 0.000 1.377 21 H HN 0.131 nan 8.280 nan 0.000 0.519 22 D N -0.405 119.985 120.400 -0.016 0.000 2.347 22 D HA -0.064 4.575 4.640 -0.001 0.000 0.215 22 D C 2.202 178.392 176.300 -0.184 0.000 0.976 22 D CA 0.198 54.121 54.000 -0.128 0.000 0.884 22 D CB 0.044 40.807 40.800 -0.061 0.000 0.915 22 D HN 0.410 nan 8.370 nan 0.000 0.526 23 L N 0.867 122.022 121.223 -0.114 0.000 2.083 23 L HA -0.156 4.183 4.340 -0.001 0.000 0.209 23 L C 2.576 179.370 176.870 -0.126 0.000 1.083 23 L CA 0.989 55.763 54.840 -0.109 0.000 0.752 23 L CB -0.341 41.690 42.059 -0.046 0.000 0.899 23 L HN -0.014 nan 8.230 nan 0.000 0.433 24 A N -0.161 122.576 122.820 -0.138 0.000 1.877 24 A HA -0.296 4.023 4.320 -0.001 0.000 0.216 24 A C 2.348 179.850 177.584 -0.136 0.000 1.186 24 A CA 2.101 54.085 52.037 -0.089 0.000 0.620 24 A CB -0.574 18.349 19.000 -0.128 0.000 0.822 24 A HN 0.438 nan 8.150 nan 0.000 0.443 25 M N -1.004 118.401 119.600 -0.325 0.000 2.117 25 M HA -0.143 4.337 4.480 -0.001 0.000 0.262 25 M C 2.025 177.811 176.300 -0.856 0.000 1.065 25 M CA 2.020 56.961 55.300 -0.597 0.000 1.114 25 M CB -0.186 31.994 32.600 -0.700 0.000 1.361 25 M HN 0.394 nan 8.290 nan 0.000 0.408 26 L N 0.046 120.885 121.223 -0.640 0.000 2.027 26 L HA -0.194 4.146 4.340 -0.001 0.000 0.206 26 L C 2.282 178.995 176.870 -0.260 0.000 1.074 26 L CA 1.975 56.525 54.840 -0.484 0.000 0.745 26 L CB -1.431 40.374 42.059 -0.423 0.000 0.898 26 L HN 0.527 nan 8.230 nan 0.000 0.433 27 Y N 0.477 120.604 120.300 -0.288 0.000 2.151 27 Y HA -0.298 4.251 4.550 -0.001 0.000 0.284 27 Y C 2.477 178.300 175.900 -0.128 0.000 1.166 27 Y CA 2.289 60.279 58.100 -0.182 0.000 1.163 27 Y CB -0.358 38.013 38.460 -0.148 0.000 0.974 27 Y HN 0.380 nan 8.280 nan 0.000 0.511 28 E N -0.303 119.652 120.200 -0.408 0.000 2.047 28 E HA -0.164 4.186 4.350 -0.001 0.000 0.191 28 E C 1.886 178.388 176.600 -0.164 0.000 0.987 28 E CA 1.715 57.867 56.400 -0.413 0.000 0.799 28 E CB -0.627 28.943 29.700 -0.216 0.000 0.752 28 E HN 0.567 nan 8.360 nan 0.000 0.449 29 W N 0.674 121.856 121.300 -0.198 0.000 2.338 29 W HA -0.134 4.526 4.660 -0.001 0.000 0.304 29 W C 2.019 178.447 176.519 -0.152 0.000 1.212 29 W CA 0.790 58.050 57.345 -0.142 0.000 1.264 29 W CB -1.139 28.257 29.460 -0.106 0.000 1.142 29 W HN 0.175 nan 8.180 nan 0.000 0.512 30 L N 0.177 121.420 121.223 0.032 0.000 2.027 30 L HA -0.215 4.125 4.340 -0.001 0.000 0.206 30 L C 1.394 178.215 176.870 -0.082 0.000 1.074 30 L CA 1.446 56.269 54.840 -0.029 0.000 0.745 30 L CB -1.134 40.886 42.059 -0.066 0.000 0.898 30 L HN -0.102 nan 8.230 nan 0.000 0.433 31 N N 0.050 118.602 118.700 -0.248 0.000 2.617 31 N HA -0.110 4.630 4.740 -0.001 0.000 0.198 31 N C 1.380 176.828 175.510 -0.103 0.000 1.317 31 N CA 0.339 53.243 53.050 -0.243 0.000 0.892 31 N CB -0.146 38.097 38.487 -0.406 0.000 1.041 31 N HN 0.386 nan 8.380 nan 0.000 0.450 32 R N -0.466 120.016 120.500 -0.031 0.000 2.215 32 R HA 0.117 4.456 4.340 -0.001 0.000 0.190 32 R C 0.699 177.015 176.300 0.028 0.000 0.968 32 R CA 0.586 56.692 56.100 0.009 0.000 1.122 32 R CB -0.076 30.247 30.300 0.039 0.000 1.151 32 R HN 0.204 nan 8.270 nan 0.000 0.582 33 S N 0.442 116.164 115.700 0.036 0.000 2.685 33 S HA 0.051 4.521 4.470 -0.001 0.000 0.240 33 S C -0.233 174.402 174.600 0.059 0.000 0.967 33 S CA -0.527 57.687 58.200 0.023 0.000 1.009 33 S CB -0.451 62.746 63.200 -0.005 0.000 0.776 33 S HN 0.414 nan 8.310 nan 0.000 0.467 34 H N 2.077 121.129 119.070 -0.031 0.000 3.089 34 H HA 0.429 4.985 4.556 -0.001 0.000 0.262 34 H C -0.399 174.907 175.328 -0.037 0.000 1.160 34 H CA -0.676 55.353 56.048 -0.030 0.000 1.482 34 H CB -0.239 29.502 29.762 -0.035 0.000 1.511 34 H HN 0.488 nan 8.280 nan 0.000 0.483 35 I N 6.715 127.098 120.570 -0.310 0.000 2.339 35 I HA 0.247 4.416 4.170 -0.001 0.000 0.290 35 I C -0.919 174.927 176.117 -0.452 0.000 0.994 35 I CA -0.945 60.158 61.300 -0.328 0.000 1.191 35 I CB 0.900 38.795 38.000 -0.175 0.000 1.343 35 I HN 0.290 nan 8.210 nan 0.000 0.458 36 V N 7.754 127.403 119.914 -0.442 0.000 2.407 36 V HA 0.327 4.447 4.120 -0.001 0.000 0.278 36 V C 0.194 176.059 176.094 -0.382 0.000 1.037 36 V CA -0.642 61.432 62.300 -0.377 0.000 0.900 36 V CB 1.351 33.014 31.823 -0.267 0.000 0.983 36 V HN 0.636 nan 8.190 nan 0.000 0.459 37 E N 4.335 124.182 120.200 -0.588 0.000 2.248 37 E HA 0.129 4.478 4.350 -0.001 0.000 0.272 37 E C 0.945 177.076 176.600 -0.781 0.000 1.008 37 E CA -0.554 55.300 56.400 -0.911 0.000 0.856 37 E CB 1.362 29.945 29.700 -1.861 0.000 1.120 37 E HN 0.873 nan 8.360 nan 0.000 0.397 38 W N 2.232 123.217 121.300 -0.526 0.000 2.331 38 W HA -0.196 4.464 4.660 -0.001 0.000 0.291 38 W C 0.941 177.398 176.519 -0.103 0.000 1.214 38 W CA 0.849 58.066 57.345 -0.213 0.000 1.228 38 W CB -0.766 28.659 29.460 -0.059 0.000 1.135 38 W HN 0.631 nan 8.180 nan 0.000 0.537 39 W N 1.309 122.087 121.300 -0.870 0.000 3.310 39 W HA 0.496 5.155 4.660 -0.001 0.000 0.259 39 W C 1.432 177.768 176.519 -0.305 0.000 1.324 39 W CA 0.376 57.265 57.345 -0.761 0.000 1.636 39 W CB -0.830 27.990 29.460 -1.067 0.000 1.104 39 W HN 0.221 nan 8.180 nan 0.000 0.722 40 G N 0.071 108.678 108.800 -0.320 0.000 2.383 40 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.229 40 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.229 40 G C 1.208 176.042 174.900 -0.109 0.000 1.089 40 G CA 0.204 45.227 45.100 -0.129 0.000 0.640 40 G HN 0.866 nan 8.290 nan 0.000 0.510 41 G N 0.285 109.047 108.800 -0.063 0.000 2.196 41 G HA2 0.350 4.309 3.960 -0.001 0.000 0.448 41 G HA3 0.350 4.309 3.960 -0.001 0.000 0.448 41 G C 1.256 176.146 174.900 -0.018 0.000 1.369 41 G CA 2.553 47.660 45.100 0.011 0.000 1.136 41 G HN 1.791 nan 8.290 nan 0.000 0.607 42 E N -2.105 118.113 120.200 0.030 0.000 4.973 42 E HA -0.440 3.910 4.350 -0.001 0.000 0.177 42 E C 1.242 177.899 176.600 0.094 0.000 1.362 42 E CA 2.173 58.610 56.400 0.061 0.000 2.199 42 E CB -1.316 28.403 29.700 0.033 0.000 1.907 42 E HN 0.749 nan 8.360 nan 0.000 0.329 43 E N 0.135 120.373 120.200 0.064 0.000 3.302 43 E HA -0.410 3.940 4.350 -0.001 0.000 0.430 43 E C 1.488 178.142 176.600 0.091 0.000 1.543 43 E CA 3.009 59.447 56.400 0.063 0.000 1.197 43 E CB -2.019 27.706 29.700 0.041 0.000 1.429 43 E HN 0.863 nan 8.360 nan 0.000 0.455 44 A N 1.930 124.788 122.820 0.063 0.000 1.984 44 A HA -0.294 4.026 4.320 -0.001 0.000 0.224 44 A C 0.662 178.264 177.584 0.030 0.000 1.256 44 A CA 3.163 55.226 52.037 0.043 0.000 0.679 44 A CB -0.559 18.461 19.000 0.033 0.000 0.829 44 A HN 0.504 nan 8.150 nan 0.000 0.483 45 R N -2.568 117.943 120.500 0.018 0.000 1.181 45 R HA -0.085 4.255 4.340 -0.001 0.000 0.422 45 R C -2.975 173.277 176.300 -0.079 0.000 1.335 45 R CA 0.450 56.471 56.100 -0.132 0.000 1.047 45 R CB -1.496 28.730 30.300 -0.123 0.000 3.189 45 R HN 0.482 nan 8.270 nan 0.000 0.504 46 P HA 0.090 nan 4.420 nan 0.000 0.286 46 P C -0.179 177.208 177.300 0.145 0.000 1.269 46 P CA -0.371 62.751 63.100 0.036 0.000 0.787 46 P CB 1.166 32.902 31.700 0.060 0.000 0.920 47 T N 0.357 114.964 114.554 0.087 0.000 2.816 47 T HA 0.176 4.526 4.350 -0.001 0.000 0.282 47 T C 1.491 176.082 174.700 -0.183 0.000 0.993 47 T CA -0.883 61.227 62.100 0.016 0.000 0.994 47 T CB 0.592 69.426 68.868 -0.056 0.000 1.025 47 T HN 0.255 nan 8.240 nan 0.000 0.529 48 L N 0.575 121.367 121.223 -0.719 0.000 2.043 48 L HA -0.163 4.177 4.340 -0.001 0.000 0.212 48 L C 2.906 179.581 176.870 -0.325 0.000 1.075 48 L CA 2.107 56.415 54.840 -0.886 0.000 0.752 48 L CB -1.045 40.517 42.059 -0.828 0.000 0.891 48 L HN 0.991 nan 8.230 nan 0.000 0.432 49 A N -0.468 122.224 122.820 -0.215 0.000 1.877 49 A HA -0.256 4.063 4.320 -0.001 0.000 0.216 49 A C 1.818 179.370 177.584 -0.054 0.000 1.186 49 A CA 1.947 53.918 52.037 -0.110 0.000 0.620 49 A CB -0.611 18.337 19.000 -0.086 0.000 0.822 49 A HN 0.438 nan 8.150 nan 0.000 0.443 50 D N -0.263 120.118 120.400 -0.033 0.000 2.116 50 D HA -0.129 4.510 4.640 -0.001 0.000 0.193 50 D C 2.080 178.413 176.300 0.055 0.000 0.998 50 D CA 1.631 55.638 54.000 0.013 0.000 0.836 50 D CB -0.489 40.333 40.800 0.036 0.000 0.951 50 D HN 0.212 nan 8.370 nan 0.000 0.449 51 V N 1.451 121.413 119.914 0.080 0.000 2.270 51 V HA -0.249 3.870 4.120 -0.001 0.000 0.245 51 V C 2.630 178.815 176.094 0.151 0.000 1.043 51 V CA 2.004 64.412 62.300 0.179 0.000 1.014 51 V CB -0.798 31.117 31.823 0.154 0.000 0.645 51 V HN 0.346 nan 8.190 nan 0.000 0.447 52 Q N 0.211 120.031 119.800 0.033 0.000 2.181 52 Q HA -0.287 4.053 4.340 -0.001 0.000 0.205 52 Q C 2.086 178.103 176.000 0.030 0.000 0.980 52 Q CA 2.225 58.039 55.803 0.019 0.000 0.862 52 Q CB -0.451 28.264 28.738 -0.037 0.000 0.905 52 Q HN 0.730 nan 8.270 nan 0.000 0.429 53 E N 0.854 121.062 120.200 0.014 0.000 2.047 53 E HA -0.188 4.162 4.350 -0.001 0.000 0.191 53 E C 2.153 178.744 176.600 -0.015 0.000 0.987 53 E CA 1.311 57.710 56.400 -0.003 0.000 0.799 53 E CB 0.111 29.803 29.700 -0.014 0.000 0.752 53 E HN 0.545 nan 8.360 nan 0.000 0.449 54 Q N -1.114 118.672 119.800 -0.023 0.000 2.187 54 Q HA -0.109 4.231 4.340 -0.001 0.000 0.199 54 Q C 1.081 176.921 176.000 -0.268 0.000 0.957 54 Q CA 1.011 56.716 55.803 -0.164 0.000 0.857 54 Q CB 0.176 28.767 28.738 -0.246 0.000 0.929 54 Q HN 0.379 nan 8.270 nan 0.000 0.453 55 Y N -0.311 119.972 120.300 -0.027 0.000 2.467 55 Y HA 0.165 4.714 4.550 -0.002 0.000 0.250 55 Y C 0.184 176.087 175.900 0.006 0.000 1.155 55 Y CA -0.790 57.300 58.100 -0.018 0.000 1.249 55 Y CB 0.537 38.950 38.460 -0.078 0.000 1.146 55 Y HN 0.061 nan 8.280 nan 0.000 0.524 56 L N 3.265 124.552 121.223 0.106 0.000 2.667 56 L HA -0.020 4.319 4.340 -0.001 0.000 0.278 56 L C -1.693 175.213 176.870 0.060 0.000 1.217 56 L CA -0.817 54.062 54.840 0.066 0.000 0.935 56 L CB 0.708 42.784 42.059 0.028 0.000 1.193 56 L HN -0.047 nan 8.230 nan 0.000 0.493 57 P HA -0.162 nan 4.420 nan 0.000 0.216 57 P C 1.368 178.680 177.300 0.020 0.000 1.150 57 P CA 1.665 64.791 63.100 0.044 0.000 0.843 57 P CB 0.219 31.938 31.700 0.030 0.000 0.787 58 S N -0.592 115.117 115.700 0.014 0.000 2.382 58 S HA -0.127 4.342 4.470 -0.001 0.000 0.228 58 S C 1.971 176.573 174.600 0.003 0.000 1.027 58 S CA 1.578 59.782 58.200 0.006 0.000 0.991 58 S CB -1.398 61.804 63.200 0.004 0.000 0.823 58 S HN 0.123 nan 8.310 nan 0.000 0.469 59 V N 0.792 120.707 119.914 0.001 0.000 2.358 59 V HA -0.079 4.041 4.120 -0.001 0.000 0.246 59 V C 2.016 178.102 176.094 -0.012 0.000 1.047 59 V CA 1.368 63.662 62.300 -0.010 0.000 1.035 59 V CB -1.198 30.611 31.823 -0.022 0.000 0.658 59 V HN 0.405 nan 8.190 nan 0.000 0.452 60 L N 0.796 122.018 121.223 -0.003 0.000 2.083 60 L HA -0.102 4.237 4.340 -0.001 0.000 0.209 60 L C 3.073 179.947 176.870 0.006 0.000 1.083 60 L CA 1.626 56.467 54.840 0.003 0.000 0.752 60 L CB -0.988 41.093 42.059 0.036 0.000 0.899 60 L HN 0.444 nan 8.230 nan 0.000 0.433 61 A N -0.079 122.743 122.820 0.005 0.000 1.908 61 A HA -0.267 4.052 4.320 -0.001 0.000 0.218 61 A C 2.191 179.780 177.584 0.009 0.000 1.181 61 A CA 1.658 53.698 52.037 0.005 0.000 0.627 61 A CB -0.511 18.490 19.000 0.002 0.000 0.818 61 A HN 0.531 nan 8.150 nan 0.000 0.445 62 Q N -0.866 118.937 119.800 0.005 0.000 2.291 62 Q HA -0.129 4.210 4.340 -0.001 0.000 0.206 62 Q C 0.774 176.780 176.000 0.010 0.000 0.976 62 Q CA 1.098 56.904 55.803 0.006 0.000 0.875 62 Q CB -0.031 28.707 28.738 0.000 0.000 0.927 62 Q HN 0.548 nan 8.270 nan 0.000 0.450 63 E N -0.247 119.958 120.200 0.009 0.000 2.501 63 E HA 0.112 4.461 4.350 -0.001 0.000 0.200 63 E C -0.155 176.467 176.600 0.036 0.000 1.016 63 E CA -0.135 56.272 56.400 0.013 0.000 0.921 63 E CB 0.790 30.481 29.700 -0.014 0.000 1.034 63 E HN 0.094 nan 8.360 nan 0.000 0.468 64 S N -0.413 115.310 115.700 0.039 0.000 3.641 64 S HA -0.136 4.333 4.470 -0.001 0.000 0.346 64 S C 0.126 174.774 174.600 0.080 0.000 1.074 64 S CA 0.550 58.783 58.200 0.056 0.000 1.026 64 S CB -1.596 61.648 63.200 0.073 0.000 0.908 64 S HN 0.085 nan 8.310 nan 0.000 0.479 65 V N 1.443 121.394 119.914 0.061 0.000 2.417 65 V HA 0.518 4.637 4.120 -0.001 0.000 0.291 65 V C 0.515 176.620 176.094 0.018 0.000 1.024 65 V CA -0.464 61.883 62.300 0.079 0.000 0.861 65 V CB 2.080 33.946 31.823 0.071 0.000 0.985 65 V HN 0.391 nan 8.190 nan 0.000 0.436 66 T N 7.785 122.325 114.554 -0.023 0.000 2.758 66 T HA 0.458 4.808 4.350 -0.001 0.000 0.285 66 T C -2.672 171.817 174.700 -0.352 0.000 0.981 66 T CA -1.162 60.819 62.100 -0.199 0.000 0.965 66 T CB 1.758 70.469 68.868 -0.262 0.000 0.927 66 T HN 0.496 nan 8.240 nan 0.000 0.448 67 P HA 0.484 nan 4.420 nan 0.000 0.294 67 P C -1.587 175.364 177.300 -0.581 0.000 1.294 67 P CA -0.661 62.246 63.100 -0.322 0.000 0.827 67 P CB 0.875 32.636 31.700 0.100 0.000 0.992 68 Y N 1.409 121.555 120.300 -0.257 0.000 2.536 68 Y HA 0.481 5.030 4.550 -0.002 0.000 0.347 68 Y C 0.375 176.216 175.900 -0.099 0.000 1.000 68 Y CA -1.178 56.841 58.100 -0.135 0.000 1.051 68 Y CB 1.698 40.083 38.460 -0.125 0.000 1.259 68 Y HN 0.143 nan 8.280 nan 0.000 0.468 69 I N 2.277 122.969 120.570 0.203 0.000 2.362 69 I HA 0.460 4.630 4.170 -0.001 0.000 0.289 69 I C 0.031 176.262 176.117 0.189 0.000 0.994 69 I CA -0.969 60.475 61.300 0.239 0.000 1.158 69 I CB 0.863 38.999 38.000 0.227 0.000 1.315 69 I HN 0.743 nan 8.210 nan 0.000 0.451 70 A N 8.248 131.163 122.820 0.158 0.000 2.363 70 A HA 0.756 5.076 4.320 -0.001 0.000 0.270 70 A C -0.141 177.496 177.584 0.089 0.000 1.121 70 A CA -0.320 51.763 52.037 0.077 0.000 0.800 70 A CB 0.543 19.555 19.000 0.019 0.000 1.052 70 A HN 0.741 nan 8.150 nan 0.000 0.493 71 M N 1.861 121.498 119.600 0.062 0.000 2.464 71 M HA 0.427 4.906 4.480 -0.001 0.000 0.308 71 M C -1.274 175.045 176.300 0.031 0.000 1.127 71 M CA -0.687 54.651 55.300 0.063 0.000 0.913 71 M CB 2.160 34.804 32.600 0.073 0.000 1.689 71 M HN 0.577 nan 8.290 nan 0.000 0.445 72 L N 4.530 125.769 121.223 0.027 0.000 2.298 72 L HA 0.494 4.834 4.340 -0.001 0.000 0.284 72 L C -0.262 176.621 176.870 0.021 0.000 1.013 72 L CA 0.226 55.074 54.840 0.014 0.000 0.824 72 L CB 0.655 42.714 42.059 -0.001 0.000 1.221 72 L HN 0.773 nan 8.230 nan 0.000 0.418 73 N N 4.472 123.183 118.700 0.019 0.000 2.716 73 N HA -0.228 4.511 4.740 -0.001 0.000 0.250 73 N C 0.983 176.510 175.510 0.029 0.000 1.033 73 N CA 1.210 54.272 53.050 0.021 0.000 0.727 73 N CB -1.117 37.380 38.487 0.016 0.000 0.950 73 N HN 1.232 nan 8.380 nan 0.000 0.541 74 G N -0.412 108.410 108.800 0.036 0.000 2.184 74 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.264 74 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.264 74 G C -0.202 174.733 174.900 0.057 0.000 0.975 74 G CA 0.800 45.927 45.100 0.045 0.000 0.642 74 G HN 0.797 nan 8.290 nan 0.000 0.536 75 E N 1.566 121.802 120.200 0.059 0.000 2.166 75 E HA 0.542 4.891 4.350 -0.001 0.000 0.275 75 E C -2.618 174.046 176.600 0.108 0.000 0.941 75 E CA -2.564 53.883 56.400 0.078 0.000 0.784 75 E CB 2.143 31.880 29.700 0.062 0.000 1.115 75 E HN 0.145 nan 8.360 nan 0.000 0.399 76 P HA 0.057 nan 4.420 nan 0.000 0.276 76 P C 0.505 177.969 177.300 0.274 0.000 1.243 76 P CA 0.094 63.365 63.100 0.286 0.000 0.768 76 P CB 0.548 32.483 31.700 0.392 0.000 0.856 77 I N 0.427 121.039 120.570 0.071 0.000 4.323 77 I HA 0.474 4.643 4.170 -0.001 0.000 0.328 77 I C 0.483 176.196 176.117 -0.673 0.000 1.310 77 I CA -0.073 61.093 61.300 -0.222 0.000 1.186 77 I CB 0.674 38.590 38.000 -0.139 0.000 1.130 77 I HN 0.341 nan 8.210 nan 0.000 0.411 78 G N 0.624 109.130 108.800 -0.490 0.000 2.550 78 G HA2 0.417 4.376 3.960 -0.001 0.000 0.293 78 G HA3 0.417 4.376 3.960 -0.001 0.000 0.293 78 G C -2.540 172.468 174.900 0.180 0.000 1.402 78 G CA -0.519 44.288 45.100 -0.489 0.000 0.784 78 G HN 0.138 nan 8.290 nan 0.000 0.482 79 Y N 0.318 120.699 120.300 0.134 0.000 2.429 79 Y HA 0.761 5.310 4.550 -0.002 0.000 0.342 79 Y C -0.115 175.886 175.900 0.167 0.000 1.004 79 Y CA -0.347 57.900 58.100 0.245 0.000 1.075 79 Y CB 1.949 40.566 38.460 0.262 0.000 1.214 79 Y HN 0.977 nan 8.280 nan 0.000 0.455 80 A N 5.262 127.852 122.820 -0.382 0.000 2.498 80 A HA 0.734 5.053 4.320 -0.001 0.000 0.298 80 A C -1.656 175.746 177.584 -0.304 0.000 1.075 80 A CA -0.890 51.031 52.037 -0.194 0.000 0.714 80 A CB 1.893 20.870 19.000 -0.039 0.000 1.299 80 A HN 0.791 nan 8.150 nan 0.000 0.407 81 Q N 0.259 120.051 119.800 -0.013 0.000 2.423 81 Q HA 0.666 5.005 4.340 -0.001 0.000 0.278 81 Q C -0.608 175.524 176.000 0.220 0.000 1.097 81 Q CA -0.811 55.056 55.803 0.108 0.000 0.809 81 Q CB 2.416 31.265 28.738 0.186 0.000 1.391 81 Q HN 0.919 nan 8.270 nan 0.000 0.428 82 S N 0.451 116.309 115.700 0.263 0.000 2.638 82 S HA 0.848 5.317 4.470 -0.001 0.000 0.302 82 S C -1.178 173.503 174.600 0.135 0.000 1.096 82 S CA -0.589 57.681 58.200 0.117 0.000 0.953 82 S CB 1.122 64.379 63.200 0.094 0.000 1.107 82 S HN 0.628 nan 8.310 nan 0.000 0.503 83 Y N -2.093 118.205 120.300 -0.004 0.000 2.581 83 Y HA 0.688 5.237 4.550 -0.001 0.000 0.337 83 Y C -1.395 174.491 175.900 -0.024 0.000 1.108 83 Y CA -1.650 56.445 58.100 -0.008 0.000 1.033 83 Y CB 0.466 38.925 38.460 -0.002 0.000 1.318 83 Y HN 0.480 nan 8.280 nan 0.000 0.459 84 V N 3.186 123.187 119.914 0.144 0.000 2.470 84 V HA 0.357 4.477 4.120 -0.001 0.000 0.276 84 V C 1.072 177.311 176.094 0.241 0.000 1.040 84 V CA 0.597 62.951 62.300 0.090 0.000 1.008 84 V CB 0.327 32.202 31.823 0.088 0.000 0.990 84 V HN 1.127 nan 8.190 nan 0.000 0.477 85 A N 5.343 128.240 122.820 0.128 0.000 1.872 85 A HA 0.038 4.357 4.320 -0.001 0.000 0.214 85 A C 1.131 178.907 177.584 0.320 0.000 1.187 85 A CA 0.648 52.832 52.037 0.244 0.000 0.614 85 A CB -0.227 18.734 19.000 -0.065 0.000 0.826 85 A HN 0.683 nan 8.150 nan 0.000 0.442 86 L N 0.290 121.629 121.223 0.192 0.000 2.499 86 L HA 0.451 4.790 4.340 -0.001 0.000 0.273 86 L C 1.176 178.151 176.870 0.175 0.000 1.195 86 L CA 1.415 56.362 54.840 0.177 0.000 0.882 86 L CB 0.061 42.186 42.059 0.110 0.000 1.133 86 L HN 0.878 nan 8.230 nan 0.000 0.483 87 G N 2.549 111.453 108.800 0.173 0.000 2.143 87 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.249 87 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.249 87 G C 1.004 175.996 174.900 0.152 0.000 0.981 87 G CA 0.549 45.730 45.100 0.136 0.000 0.665 87 G HN 0.728 nan 8.290 nan 0.000 0.528 88 S N -0.031 115.802 115.700 0.221 0.000 2.399 88 S HA 0.324 4.794 4.470 -0.001 0.000 0.231 88 S C 2.096 176.790 174.600 0.156 0.000 1.022 88 S CA 1.577 59.901 58.200 0.206 0.000 0.983 88 S CB -0.420 62.972 63.200 0.320 0.000 0.803 88 S HN 2.378 nan 8.310 nan 0.000 0.480 89 G N 1.535 110.426 108.800 0.153 0.000 2.752 89 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.234 89 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.234 89 G C -0.448 174.544 174.900 0.154 0.000 1.367 89 G CA -0.239 44.926 45.100 0.108 0.000 0.879 89 G HN 0.230 nan 8.290 nan 0.000 0.563 90 D N -0.908 119.549 120.400 0.095 0.000 2.882 90 D HA -0.107 4.533 4.640 -0.001 0.000 0.229 90 D C 1.814 178.087 176.300 -0.045 0.000 1.167 90 D CA 3.342 57.392 54.000 0.085 0.000 0.759 90 D CB -1.416 39.503 40.800 0.199 0.000 1.088 90 D HN 2.459 nan 8.370 nan 0.000 0.425 91 G N -1.666 107.080 108.800 -0.090 0.000 2.159 91 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.256 91 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.256 91 G C 0.051 174.710 174.900 -0.402 0.000 0.977 91 G CA 0.254 45.206 45.100 -0.247 0.000 0.652 91 G HN 0.325 nan 8.290 nan 0.000 0.531 92 W N 0.091 121.222 121.300 -0.281 0.000 2.316 92 W HA 0.543 5.204 4.660 0.000 0.000 0.311 92 W C 0.888 177.154 176.519 -0.422 0.000 1.217 92 W CA 0.194 57.196 57.345 -0.572 0.000 1.199 92 W CB 0.015 29.171 29.460 -0.507 0.000 1.202 92 W HN 0.339 nan 8.180 nan 0.000 0.528 93 W N 1.880 123.308 121.300 0.213 0.000 5.121 93 W HA -0.297 4.363 4.660 -0.001 0.000 0.372 93 W C 1.067 177.628 176.519 0.069 0.000 1.394 93 W CA 0.222 57.653 57.345 0.143 0.000 0.885 93 W CB -1.615 27.982 29.460 0.227 0.000 2.520 93 W HN 0.492 nan 8.180 nan 0.000 1.455 94 E N 0.666 120.915 120.200 0.081 0.000 2.333 94 E HA -0.179 4.171 4.350 -0.001 0.000 0.198 94 E C 1.647 178.286 176.600 0.064 0.000 1.007 94 E CA 1.282 57.713 56.400 0.052 0.000 0.845 94 E CB 0.014 29.697 29.700 -0.028 0.000 0.766 94 E HN 0.525 nan 8.360 nan 0.000 0.507 95 E N 0.834 121.081 120.200 0.078 0.000 2.472 95 E HA 0.001 4.350 4.350 -0.001 0.000 0.196 95 E C 0.410 177.056 176.600 0.078 0.000 1.033 95 E CA 0.048 56.480 56.400 0.054 0.000 0.886 95 E CB 0.217 29.930 29.700 0.022 0.000 0.944 95 E HN 0.084 nan 8.360 nan 0.000 0.492 96 E N 1.532 121.812 120.200 0.133 0.000 2.398 96 E HA -0.006 4.344 4.350 -0.001 0.000 0.263 96 E C 0.845 177.501 176.600 0.093 0.000 1.046 96 E CA 0.453 56.929 56.400 0.127 0.000 0.908 96 E CB 0.792 30.603 29.700 0.185 0.000 0.963 96 E HN 0.068 nan 8.360 nan 0.000 0.431 97 T N -0.463 114.135 114.554 0.073 0.000 2.986 97 T HA 0.143 4.493 4.350 -0.001 0.000 0.264 97 T C -0.015 174.716 174.700 0.053 0.000 0.964 97 T CA -0.268 61.867 62.100 0.058 0.000 0.895 97 T CB 0.086 68.981 68.868 0.046 0.000 1.163 97 T HN 0.314 nan 8.240 nan 0.000 0.517 98 D N 3.325 123.757 120.400 0.054 0.000 2.317 98 D HA 0.341 4.980 4.640 -0.001 0.000 0.234 98 D C -1.459 174.865 176.300 0.041 0.000 1.112 98 D CA -2.575 51.451 54.000 0.043 0.000 0.840 98 D CB 2.104 42.929 40.800 0.041 0.000 1.078 98 D HN -0.022 nan 8.370 nan 0.000 0.486 99 P HA -0.040 nan 4.420 nan 0.000 0.221 99 P C 1.186 178.496 177.300 0.017 0.000 1.145 99 P CA 0.588 63.708 63.100 0.033 0.000 0.795 99 P CB 0.217 31.936 31.700 0.031 0.000 0.775 100 G N -0.085 108.724 108.800 0.015 0.000 2.744 100 G HA2 0.022 3.982 3.960 -0.001 0.000 0.211 100 G HA3 0.022 3.982 3.960 -0.001 0.000 0.211 100 G C 0.486 175.373 174.900 -0.021 0.000 1.143 100 G CA -0.042 45.062 45.100 0.006 0.000 0.788 100 G HN 0.182 nan 8.290 nan 0.000 0.534 101 V N 2.097 121.994 119.914 -0.028 0.000 2.488 101 V HA 0.348 4.467 4.120 -0.001 0.000 0.277 101 V C -0.057 175.945 176.094 -0.153 0.000 1.046 101 V CA -0.458 61.795 62.300 -0.077 0.000 0.986 101 V CB 0.945 32.740 31.823 -0.046 0.000 0.989 101 V HN 0.165 nan 8.190 nan 0.000 0.475 102 R N 3.355 123.707 120.500 -0.247 0.000 2.445 102 R HA 0.590 4.929 4.340 -0.001 0.000 0.308 102 R C 0.209 176.173 176.300 -0.559 0.000 0.961 102 R CA -0.379 55.495 56.100 -0.377 0.000 0.862 102 R CB 1.960 32.059 30.300 -0.335 0.000 1.144 102 R HN 0.831 nan 8.270 nan 0.000 0.447 103 G N 2.306 110.478 108.800 -1.046 0.000 2.412 103 G HA2 0.601 4.561 3.960 -0.001 0.000 0.318 103 G HA3 0.601 4.561 3.960 -0.001 0.000 0.318 103 G C -0.014 174.333 174.900 -0.921 0.000 1.146 103 G CA -0.648 43.661 45.100 -1.319 0.000 0.882 103 G HN 0.587 nan 8.290 nan 0.000 0.501 104 I N -1.320 119.014 120.570 -0.394 0.000 2.646 104 I HA 0.678 4.848 4.170 -0.001 0.000 0.299 104 I C -1.661 174.499 176.117 0.072 0.000 1.036 104 I CA -1.108 60.117 61.300 -0.126 0.000 1.074 104 I CB 2.853 40.779 38.000 -0.124 0.000 1.258 104 I HN 0.281 nan 8.210 nan 0.000 0.430 105 D N 5.638 126.122 120.400 0.141 0.000 2.421 105 D HA 0.358 4.998 4.640 -0.001 0.000 0.254 105 D C -0.212 176.174 176.300 0.142 0.000 1.238 105 D CA -0.398 53.707 54.000 0.175 0.000 0.919 105 D CB 1.575 42.506 40.800 0.218 0.000 1.152 105 D HN 0.725 nan 8.370 nan 0.000 0.552 106 L N 2.582 123.883 121.223 0.131 0.000 2.653 106 L HA 0.049 4.388 4.340 -0.001 0.000 0.231 106 L C 2.072 179.007 176.870 0.107 0.000 1.153 106 L CA 0.030 54.931 54.840 0.102 0.000 0.933 106 L CB -0.075 42.032 42.059 0.079 0.000 1.175 106 L HN 0.327 nan 8.230 nan 0.000 0.473 107 S N 0.299 116.083 115.700 0.140 0.000 2.400 107 S HA -0.154 4.315 4.470 -0.001 0.000 0.232 107 S C 1.492 176.160 174.600 0.113 0.000 1.025 107 S CA 1.028 59.303 58.200 0.124 0.000 0.993 107 S CB -0.305 62.978 63.200 0.139 0.000 0.808 107 S HN 0.510 nan 8.310 nan 0.000 0.478 108 L N 0.666 121.989 121.223 0.167 0.000 2.818 108 L HA 0.453 4.793 4.340 -0.001 0.000 0.243 108 L C 2.142 179.067 176.870 0.092 0.000 1.185 108 L CA 0.252 55.184 54.840 0.154 0.000 0.988 108 L CB -0.217 41.999 42.059 0.261 0.000 1.292 108 L HN 0.357 nan 8.230 nan 0.000 0.519 109 A N 0.079 122.928 122.820 0.048 0.000 2.209 109 A HA -0.108 4.212 4.320 -0.001 0.000 0.212 109 A C 1.459 178.975 177.584 -0.114 0.000 1.158 109 A CA 1.192 53.221 52.037 -0.014 0.000 0.742 109 A CB -0.344 18.649 19.000 -0.013 0.000 0.790 109 A HN 0.424 nan 8.150 nan 0.000 0.472 110 N N -1.214 117.400 118.700 -0.142 0.000 2.365 110 N HA 0.367 5.107 4.740 -0.001 0.000 0.257 110 N C 0.910 176.237 175.510 -0.306 0.000 1.287 110 N CA 0.579 53.499 53.050 -0.216 0.000 0.882 110 N CB 0.159 38.561 38.487 -0.142 0.000 1.250 110 N HN 0.166 nan 8.380 nan 0.000 0.507 111 A N -0.542 122.046 122.820 -0.387 0.000 2.125 111 A HA -0.102 4.217 4.320 -0.001 0.000 0.219 111 A C 2.092 179.289 177.584 -0.645 0.000 1.156 111 A CA 1.565 53.384 52.037 -0.364 0.000 0.671 111 A CB -0.597 18.321 19.000 -0.136 0.000 0.794 111 A HN 0.438 nan 8.150 nan 0.000 0.459 112 S N -1.399 113.624 115.700 -1.128 0.000 2.474 112 S HA -0.136 4.333 4.470 -0.001 0.000 0.235 112 S C 0.817 175.209 174.600 -0.348 0.000 0.997 112 S CA 0.929 58.570 58.200 -0.933 0.000 0.949 112 S CB -0.307 62.440 63.200 -0.755 0.000 0.766 112 S HN 0.520 nan 8.310 nan 0.000 0.517 113 Q N -0.078 119.552 119.800 -0.282 0.000 2.411 113 Q HA -0.152 4.188 4.340 -0.001 0.000 0.305 113 Q C 0.439 176.374 176.000 -0.109 0.000 1.273 113 Q CA 0.598 56.310 55.803 -0.152 0.000 0.895 113 Q CB -2.345 26.333 28.738 -0.101 0.000 1.198 113 Q HN 0.678 nan 8.270 nan 0.000 0.470 114 L N -1.965 119.187 121.223 -0.119 0.000 2.591 114 L HA 0.152 4.492 4.340 -0.001 0.000 0.228 114 L C 1.414 178.252 176.870 -0.053 0.000 1.133 114 L CA 0.784 55.583 54.840 -0.068 0.000 0.880 114 L CB 0.076 42.100 42.059 -0.058 0.000 1.033 114 L HN 0.574 nan 8.230 nan 0.000 0.450 115 G N 0.111 108.873 108.800 -0.063 0.000 2.350 115 G HA2 -0.108 3.851 3.960 -0.001 0.000 0.085 115 G HA3 -0.108 3.851 3.960 -0.001 0.000 0.085 115 G C -0.913 173.955 174.900 -0.053 0.000 1.159 115 G CA -0.530 44.541 45.100 -0.048 0.000 1.146 115 G HN 0.043 nan 8.290 nan 0.000 0.449 116 K N 1.114 121.487 120.400 -0.045 0.000 2.350 116 K HA 0.539 4.858 4.320 -0.001 0.000 0.279 116 K C 0.654 177.221 176.600 -0.055 0.000 1.027 116 K CA 0.361 56.621 56.287 -0.044 0.000 0.969 116 K CB 0.626 33.106 32.500 -0.034 0.000 0.954 116 K HN 0.897 nan 8.250 nan 0.000 0.474 117 G N 3.903 112.668 108.800 -0.059 0.000 2.432 117 G HA2 0.269 4.229 3.960 -0.001 0.000 0.257 117 G HA3 0.269 4.229 3.960 -0.001 0.000 0.257 117 G C -0.305 174.558 174.900 -0.062 0.000 1.238 117 G CA -0.886 44.173 45.100 -0.069 0.000 0.838 117 G HN 0.640 nan 8.290 nan 0.000 0.547 118 L N 2.986 124.170 121.223 -0.065 0.000 2.456 118 L HA 0.265 4.605 4.340 -0.001 0.000 0.277 118 L C 1.506 178.336 176.870 -0.066 0.000 1.124 118 L CA -0.331 54.476 54.840 -0.055 0.000 0.880 118 L CB 0.237 42.266 42.059 -0.050 0.000 1.192 118 L HN 0.688 nan 8.230 nan 0.000 0.463 119 G N 1.435 110.198 108.800 -0.063 0.000 3.197 119 G HA2 -0.042 3.918 3.960 -0.001 0.000 0.167 119 G HA3 -0.042 3.918 3.960 -0.001 0.000 0.167 119 G C 1.310 176.165 174.900 -0.075 0.000 1.914 119 G CA 0.631 45.680 45.100 -0.084 0.000 0.956 119 G HN 0.624 nan 8.290 nan 0.000 0.480 120 T N -0.634 113.888 114.554 -0.053 0.000 2.803 120 T HA -0.115 4.235 4.350 -0.001 0.000 0.269 120 T C 2.075 176.781 174.700 0.010 0.000 1.052 120 T CA 1.938 64.030 62.100 -0.014 0.000 1.136 120 T CB -0.322 68.551 68.868 0.008 0.000 0.864 120 T HN 0.365 nan 8.240 nan 0.000 0.467 121 K N 0.614 121.013 120.400 -0.002 0.000 2.032 121 K HA 0.014 4.333 4.320 -0.001 0.000 0.209 121 K C 2.349 178.951 176.600 0.004 0.000 1.048 121 K CA 1.528 57.819 56.287 0.006 0.000 0.927 121 K CB -0.524 31.974 32.500 -0.003 0.000 0.712 121 K HN 0.313 nan 8.250 nan 0.000 0.441 122 L N 1.179 122.393 121.223 -0.015 0.000 2.012 122 L HA -0.213 4.127 4.340 -0.001 0.000 0.210 122 L C 2.216 179.079 176.870 -0.011 0.000 1.073 122 L CA 1.439 56.264 54.840 -0.025 0.000 0.748 122 L CB -0.276 41.757 42.059 -0.044 0.000 0.891 122 L HN 0.030 nan 8.230 nan 0.000 0.431 123 V N 0.213 120.135 119.914 0.013 0.000 2.255 123 V HA -0.326 3.794 4.120 -0.001 0.000 0.247 123 V C 2.643 178.804 176.094 0.111 0.000 1.051 123 V CA 2.122 64.474 62.300 0.086 0.000 1.018 123 V CB -0.723 31.185 31.823 0.142 0.000 0.641 123 V HN 0.478 nan 8.190 nan 0.000 0.445 124 R N 0.043 120.610 120.500 0.111 0.000 2.091 124 R HA -0.178 4.161 4.340 -0.001 0.000 0.238 124 R C 2.408 178.758 176.300 0.083 0.000 1.136 124 R CA 1.604 57.782 56.100 0.130 0.000 0.959 124 R CB -0.645 29.727 30.300 0.120 0.000 0.856 124 R HN 0.562 nan 8.270 nan 0.000 0.437 125 A N 0.921 123.760 122.820 0.031 0.000 1.930 125 A HA -0.136 4.183 4.320 -0.001 0.000 0.217 125 A C 2.027 179.562 177.584 -0.082 0.000 1.175 125 A CA 0.943 52.975 52.037 -0.008 0.000 0.627 125 A CB -0.366 18.621 19.000 -0.021 0.000 0.815 125 A HN 0.204 nan 8.150 nan 0.000 0.443 126 L N -0.129 121.024 121.223 -0.117 0.000 2.056 126 L HA -0.069 4.271 4.340 -0.001 0.000 0.207 126 L C 2.426 179.148 176.870 -0.246 0.000 1.078 126 L CA 1.718 56.418 54.840 -0.233 0.000 0.749 126 L CB -0.693 41.231 42.059 -0.224 0.000 0.901 126 L HN 0.158 nan 8.230 nan 0.000 0.433 127 V N -0.167 119.645 119.914 -0.171 0.000 2.295 127 V HA -0.307 3.813 4.120 -0.001 0.000 0.246 127 V C 2.540 178.389 176.094 -0.407 0.000 1.049 127 V CA 2.019 64.124 62.300 -0.326 0.000 1.024 127 V CB -0.579 31.149 31.823 -0.158 0.000 0.648 127 V HN 0.491 nan 8.190 nan 0.000 0.447 128 E N -0.386 119.722 120.200 -0.153 0.000 2.058 128 E HA -0.282 4.067 4.350 -0.001 0.000 0.194 128 E C 2.143 178.701 176.600 -0.070 0.000 0.997 128 E CA 1.602 57.993 56.400 -0.015 0.000 0.801 128 E CB -0.274 29.520 29.700 0.156 0.000 0.746 128 E HN 0.400 nan 8.360 nan 0.000 0.450 129 L N 0.923 122.074 121.223 -0.121 0.000 2.046 129 L HA -0.162 4.178 4.340 -0.001 0.000 0.208 129 L C 2.027 178.809 176.870 -0.146 0.000 1.077 129 L CA 1.511 56.281 54.840 -0.117 0.000 0.747 129 L CB -0.310 41.644 42.059 -0.175 0.000 0.896 129 L HN 0.107 nan 8.230 nan 0.000 0.432 130 L N -2.050 119.006 121.223 -0.278 0.000 2.072 130 L HA -0.159 4.180 4.340 -0.001 0.000 0.205 130 L C 2.222 178.912 176.870 -0.299 0.000 1.079 130 L CA 0.833 55.475 54.840 -0.330 0.000 0.752 130 L CB -0.546 41.214 42.059 -0.498 0.000 0.906 130 L HN 0.152 nan 8.230 nan 0.000 0.436 131 F N 0.341 120.127 119.950 -0.273 0.000 2.546 131 F HA -0.117 4.409 4.527 -0.002 0.000 0.298 131 F C 2.066 177.802 175.800 -0.106 0.000 1.120 131 F CA 0.766 58.614 58.000 -0.252 0.000 1.456 131 F CB -1.139 37.562 39.000 -0.500 0.000 1.088 131 F HN 0.179 nan 8.300 nan 0.000 0.572 132 N N -0.584 118.162 118.700 0.077 0.000 2.381 132 N HA -0.146 4.594 4.740 -0.001 0.000 0.182 132 N C 0.362 175.904 175.510 0.053 0.000 1.025 132 N CA 0.324 53.416 53.050 0.070 0.000 0.888 132 N CB -0.074 38.440 38.487 0.046 0.000 0.965 132 N HN 0.068 nan 8.380 nan 0.000 0.438 133 D N 0.641 121.063 120.400 0.037 0.000 2.295 133 D HA 0.067 4.707 4.640 -0.001 0.000 0.248 133 D C -1.652 174.679 176.300 0.052 0.000 1.154 133 D CA -2.420 51.598 54.000 0.030 0.000 0.857 133 D CB 1.348 42.150 40.800 0.003 0.000 1.117 133 D HN 0.067 nan 8.370 nan 0.000 0.468 134 P HA -0.056 nan 4.420 nan 0.000 0.229 134 P C 0.653 177.981 177.300 0.046 0.000 1.160 134 P CA 0.507 63.636 63.100 0.050 0.000 0.777 134 P CB 0.566 32.286 31.700 0.034 0.000 0.814 135 E N -0.138 120.083 120.200 0.035 0.000 2.418 135 E HA 0.018 4.367 4.350 -0.001 0.000 0.197 135 E C 0.534 177.154 176.600 0.033 0.000 1.026 135 E CA 0.229 56.646 56.400 0.028 0.000 0.862 135 E CB -0.296 29.415 29.700 0.017 0.000 0.799 135 E HN 0.159 nan 8.360 nan 0.000 0.518 136 V N 2.399 122.341 119.914 0.047 0.000 2.432 136 V HA 0.027 4.146 4.120 -0.001 0.000 0.271 136 V C 1.543 177.734 176.094 0.163 0.000 1.046 136 V CA 0.508 62.832 62.300 0.039 0.000 0.945 136 V CB 1.232 33.012 31.823 -0.072 0.000 0.992 136 V HN 0.246 nan 8.190 nan 0.000 0.471 137 T N 1.511 116.138 114.554 0.121 0.000 3.039 137 T HA 0.232 4.582 4.350 -0.001 0.000 0.250 137 T C 0.497 175.331 174.700 0.224 0.000 1.052 137 T CA 0.084 62.270 62.100 0.142 0.000 1.125 137 T CB 0.377 69.282 68.868 0.063 0.000 0.908 137 T HN 0.482 nan 8.240 nan 0.000 0.473 138 K N 0.248 120.740 120.400 0.154 0.000 2.572 138 K HA 0.499 4.818 4.320 -0.001 0.000 0.263 138 K C -2.050 174.481 176.600 -0.115 0.000 0.932 138 K CA -0.930 55.410 56.287 0.088 0.000 0.838 138 K CB 1.726 34.247 32.500 0.034 0.000 1.366 138 K HN -0.020 nan 8.250 nan 0.000 0.425 139 I N 3.966 124.419 120.570 -0.194 0.000 2.412 139 I HA 0.283 4.452 4.170 -0.001 0.000 0.296 139 I C -0.008 176.050 176.117 -0.098 0.000 0.987 139 I CA -0.403 60.738 61.300 -0.264 0.000 1.180 139 I CB 1.318 39.115 38.000 -0.338 0.000 1.340 139 I HN 0.705 nan 8.210 nan 0.000 0.455 140 Q N 3.302 122.995 119.800 -0.180 0.000 2.351 140 Q HA 0.797 5.136 4.340 -0.001 0.000 0.273 140 Q C -0.970 174.836 176.000 -0.324 0.000 1.077 140 Q CA -0.735 54.910 55.803 -0.263 0.000 0.843 140 Q CB 2.777 31.299 28.738 -0.361 0.000 1.367 140 Q HN 0.568 nan 8.270 nan 0.000 0.449 141 T N 0.555 114.824 114.554 -0.475 0.000 2.894 141 T HA 0.334 4.684 4.350 -0.001 0.000 0.309 141 T C -1.958 172.556 174.700 -0.310 0.000 1.208 141 T CA -0.570 61.215 62.100 -0.525 0.000 1.016 141 T CB 1.427 69.612 68.868 -1.138 0.000 1.192 141 T HN 0.816 nan 8.240 nan 0.000 0.491 142 D N 3.319 123.697 120.400 -0.036 0.000 2.613 142 D HA 0.308 4.948 4.640 -0.001 0.000 0.312 142 D C -2.433 173.971 176.300 0.173 0.000 1.202 142 D CA -1.294 52.826 54.000 0.200 0.000 0.825 142 D CB 0.650 41.808 40.800 0.596 0.000 1.113 142 D HN 0.345 nan 8.370 nan 0.000 0.502 143 P HA 0.057 nan 4.420 nan 0.000 0.272 143 P C 0.356 177.741 177.300 0.143 0.000 1.230 143 P CA -0.309 62.882 63.100 0.151 0.000 0.788 143 P CB 1.022 32.846 31.700 0.207 0.000 0.949 144 S N 1.485 117.263 115.700 0.130 0.000 2.552 144 S HA 0.075 4.545 4.470 -0.001 0.000 0.289 144 S C -1.353 173.300 174.600 0.089 0.000 1.304 144 S CA -0.955 57.307 58.200 0.102 0.000 1.063 144 S CB -0.383 62.868 63.200 0.085 0.000 0.848 144 S HN 0.263 nan 8.310 nan 0.000 0.499 145 P HA -0.076 nan 4.420 nan 0.000 0.219 145 P C 1.278 178.613 177.300 0.058 0.000 1.146 145 P CA 1.089 64.230 63.100 0.068 0.000 0.808 145 P CB -0.091 31.642 31.700 0.055 0.000 0.779 146 S N -2.551 113.180 115.700 0.052 0.000 2.522 146 S HA 0.020 4.489 4.470 -0.001 0.000 0.227 146 S C 1.065 175.696 174.600 0.052 0.000 0.986 146 S CA 0.198 58.426 58.200 0.047 0.000 0.929 146 S CB -0.932 62.294 63.200 0.043 0.000 0.769 146 S HN 0.015 nan 8.310 nan 0.000 0.529 147 N N 2.039 120.776 118.700 0.061 0.000 2.968 147 N HA 0.346 5.085 4.740 -0.001 0.000 0.271 147 N C 0.614 176.155 175.510 0.052 0.000 1.174 147 N CA -0.026 53.059 53.050 0.058 0.000 1.096 147 N CB 0.400 38.929 38.487 0.070 0.000 1.403 147 N HN 0.404 nan 8.380 nan 0.000 0.522 148 L N 0.423 121.671 121.223 0.041 0.000 2.156 148 L HA -0.060 4.280 4.340 -0.001 0.000 0.208 148 L C 2.144 179.029 176.870 0.025 0.000 1.095 148 L CA 0.928 55.791 54.840 0.038 0.000 0.770 148 L CB 0.008 42.086 42.059 0.032 0.000 0.914 148 L HN 0.272 nan 8.230 nan 0.000 0.439 149 R N 0.033 120.539 120.500 0.010 0.000 2.075 149 R HA -0.085 4.254 4.340 -0.001 0.000 0.232 149 R C 2.465 178.734 176.300 -0.052 0.000 1.126 149 R CA 1.390 57.481 56.100 -0.016 0.000 0.963 149 R CB -0.469 29.819 30.300 -0.020 0.000 0.858 149 R HN 0.327 nan 8.270 nan 0.000 0.435 150 A N 0.743 123.532 122.820 -0.052 0.000 1.902 150 A HA -0.145 4.174 4.320 -0.001 0.000 0.217 150 A C 2.131 179.645 177.584 -0.117 0.000 1.181 150 A CA 1.306 53.254 52.037 -0.148 0.000 0.623 150 A CB -0.544 18.431 19.000 -0.042 0.000 0.818 150 A HN 0.218 nan 8.150 nan 0.000 0.443 151 I N -1.057 119.552 120.570 0.066 0.000 2.226 151 I HA -0.268 3.901 4.170 -0.001 0.000 0.245 151 I C 2.697 178.873 176.117 0.099 0.000 1.100 151 I CA 1.778 63.171 61.300 0.155 0.000 1.374 151 I CB -0.250 37.818 38.000 0.113 0.000 1.057 151 I HN 0.298 nan 8.210 nan 0.000 0.413 152 R N 0.812 121.333 120.500 0.035 0.000 2.073 152 R HA -0.160 4.179 4.340 -0.001 0.000 0.234 152 R C 2.345 178.647 176.300 0.004 0.000 1.134 152 R CA 2.017 58.132 56.100 0.026 0.000 0.952 152 R CB -1.162 29.143 30.300 0.009 0.000 0.850 152 R HN 0.354 nan 8.270 nan 0.000 0.433 153 C N -0.146 119.107 119.300 -0.079 0.000 2.401 153 C HA -0.135 4.324 4.460 -0.001 0.000 0.276 153 C C 2.391 177.328 174.990 -0.088 0.000 1.233 153 C CA 0.889 59.827 59.018 -0.133 0.000 1.753 153 C CB -1.208 26.364 27.740 -0.280 0.000 2.029 153 C HN 0.505 nan 8.230 nan 0.000 0.478 154 Y N 1.125 121.411 120.300 -0.023 0.000 2.181 154 Y HA -0.154 4.395 4.550 -0.001 0.000 0.288 154 Y C 2.402 178.402 175.900 0.166 0.000 1.146 154 Y CA 1.597 59.681 58.100 -0.027 0.000 1.164 154 Y CB -0.874 37.430 38.460 -0.261 0.000 0.982 154 Y HN 0.483 nan 8.280 nan 0.000 0.515 155 E N 0.039 120.393 120.200 0.258 0.000 2.077 155 E HA -0.194 4.155 4.350 -0.001 0.000 0.193 155 E C 2.066 178.759 176.600 0.155 0.000 0.989 155 E CA 1.139 57.658 56.400 0.199 0.000 0.800 155 E CB -0.164 29.613 29.700 0.129 0.000 0.746 155 E HN 0.429 nan 8.360 nan 0.000 0.452 156 K N 0.327 120.793 120.400 0.111 0.000 2.147 156 K HA -0.086 4.233 4.320 -0.001 0.000 0.205 156 K C 1.900 178.565 176.600 0.109 0.000 1.049 156 K CA 1.025 57.360 56.287 0.081 0.000 0.936 156 K CB -0.016 32.509 32.500 0.042 0.000 0.722 156 K HN 0.036 nan 8.250 nan 0.000 0.446 157 A N 0.038 122.962 122.820 0.173 0.000 2.238 157 A HA 0.184 4.504 4.320 -0.001 0.000 0.208 157 A C 1.306 179.033 177.584 0.238 0.000 1.177 157 A CA 0.917 53.087 52.037 0.221 0.000 0.804 157 A CB -0.060 19.119 19.000 0.298 0.000 0.823 157 A HN 0.420 nan 8.150 nan 0.000 0.482 158 G N -2.306 106.616 108.800 0.203 0.000 2.184 158 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.206 158 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.206 158 G C -0.017 174.892 174.900 0.015 0.000 0.995 158 G CA -0.174 44.980 45.100 0.090 0.000 0.651 158 G HN 0.271 nan 8.290 nan 0.000 0.511 159 F N 1.019 121.014 119.950 0.074 0.000 2.380 159 F HA 0.630 5.156 4.527 -0.002 0.000 0.325 159 F C 0.817 176.625 175.800 0.013 0.000 1.136 159 F CA -0.024 57.988 58.000 0.021 0.000 1.171 159 F CB 1.161 40.155 39.000 -0.010 0.000 1.230 159 F HN 0.101 nan 8.300 nan 0.000 0.554 160 E N 1.966 122.261 120.200 0.157 0.000 2.234 160 E HA 0.325 4.675 4.350 -0.001 0.000 0.266 160 E C -0.928 175.716 176.600 0.074 0.000 0.877 160 E CA -0.914 55.543 56.400 0.094 0.000 0.758 160 E CB 1.065 30.792 29.700 0.044 0.000 1.170 160 E HN 0.506 nan 8.360 nan 0.000 0.415 161 R N 2.689 123.233 120.500 0.074 0.000 2.522 161 R HA 0.023 4.362 4.340 -0.001 0.000 0.284 161 R C 0.534 176.878 176.300 0.074 0.000 1.032 161 R CA 0.199 56.338 56.100 0.065 0.000 1.049 161 R CB 0.606 30.950 30.300 0.073 0.000 0.956 161 R HN 0.562 nan 8.270 nan 0.000 0.422 162 Q N 1.172 121.033 119.800 0.101 0.000 2.317 162 Q HA 0.214 4.553 4.340 -0.001 0.000 0.220 162 Q C 0.769 176.868 176.000 0.164 0.000 0.873 162 Q CA 0.511 56.406 55.803 0.155 0.000 0.936 162 Q CB 1.650 30.549 28.738 0.268 0.000 1.105 162 Q HN 0.976 nan 8.270 nan 0.000 0.520 163 G N 0.053 108.947 108.800 0.156 0.000 2.331 163 G HA2 -0.103 3.857 3.960 -0.001 0.000 0.479 163 G HA3 -0.103 3.857 3.960 -0.001 0.000 0.479 163 G C -1.027 173.968 174.900 0.159 0.000 1.262 163 G CA -0.718 44.462 45.100 0.133 0.000 1.029 163 G HN -0.046 nan 8.290 nan 0.000 0.487 164 T N 0.597 115.221 114.554 0.118 0.000 2.794 164 T HA 0.681 5.030 4.350 -0.001 0.000 0.280 164 T C 0.376 175.132 174.700 0.093 0.000 0.987 164 T CA 0.219 62.387 62.100 0.113 0.000 0.993 164 T CB 1.253 70.164 68.868 0.073 0.000 0.939 164 T HN 1.755 nan 8.240 nan 0.000 0.449 165 V N 0.901 120.881 119.914 0.109 0.000 2.864 165 V HA 0.743 4.863 4.120 -0.001 0.000 0.314 165 V C -0.000 176.094 176.094 0.001 0.000 1.073 165 V CA -0.927 61.401 62.300 0.048 0.000 0.956 165 V CB 1.763 33.619 31.823 0.054 0.000 1.023 165 V HN 0.762 nan 8.190 nan 0.000 0.435 166 T N 3.501 118.015 114.554 -0.067 0.000 2.749 166 T HA 0.553 4.902 4.350 -0.001 0.000 0.295 166 T C 0.390 174.936 174.700 -0.256 0.000 0.936 166 T CA 0.336 62.356 62.100 -0.132 0.000 1.060 166 T CB 0.568 69.358 68.868 -0.130 0.000 0.904 166 T HN 1.231 nan 8.240 nan 0.000 0.500 167 T N 0.931 115.284 114.554 -0.336 0.000 2.940 167 T HA 0.480 4.829 4.350 -0.001 0.000 0.288 167 T C -2.024 172.231 174.700 -0.741 0.000 1.045 167 T CA -2.280 59.416 62.100 -0.674 0.000 1.018 167 T CB 1.325 69.794 68.868 -0.664 0.000 1.151 167 T HN 0.069 nan 8.240 nan 0.000 0.529 168 P HA -0.001 nan 4.420 nan 0.000 0.220 168 P C 0.393 177.424 177.300 -0.448 0.000 1.144 168 P CA 0.961 63.564 63.100 -0.828 0.000 0.800 168 P CB 0.022 31.049 31.700 -1.122 0.000 0.772 169 D N -1.380 118.793 120.400 -0.377 0.000 2.388 169 D HA 0.308 4.948 4.640 -0.001 0.000 0.221 169 D C 1.199 177.447 176.300 -0.087 0.000 1.133 169 D CA 0.522 54.474 54.000 -0.080 0.000 0.831 169 D CB 0.144 41.045 40.800 0.168 0.000 0.962 169 D HN 0.069 nan 8.370 nan 0.000 0.502 170 G N 1.025 109.729 108.800 -0.160 0.000 2.526 170 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.250 170 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.250 170 G C -2.760 172.089 174.900 -0.084 0.000 1.289 170 G CA -1.201 43.831 45.100 -0.113 0.000 0.947 170 G HN -0.037 nan 8.290 nan 0.000 0.517 171 P HA 0.526 nan 4.420 nan 0.000 0.272 171 P C -0.099 177.229 177.300 0.047 0.000 1.223 171 P CA 0.865 63.962 63.100 -0.005 0.000 0.784 171 P CB 1.293 32.993 31.700 0.000 0.000 0.923 172 A N 1.883 124.762 122.820 0.098 0.000 2.572 172 A HA 0.533 4.853 4.320 -0.001 0.000 0.295 172 A C -1.124 176.565 177.584 0.176 0.000 1.072 172 A CA -0.660 51.473 52.037 0.161 0.000 0.691 172 A CB 1.115 20.273 19.000 0.262 0.000 1.291 172 A HN 0.270 nan 8.150 nan 0.000 0.404 173 V N 2.146 122.157 119.914 0.161 0.000 2.408 173 V HA 0.145 4.264 4.120 -0.001 0.000 0.267 173 V C -0.543 175.663 176.094 0.187 0.000 1.047 173 V CA 0.018 62.411 62.300 0.155 0.000 0.937 173 V CB 0.371 32.258 31.823 0.108 0.000 0.999 173 V HN 0.725 nan 8.190 nan 0.000 0.472 174 Y N 7.213 127.572 120.300 0.097 0.000 2.436 174 Y HA 0.544 5.093 4.550 -0.001 0.000 0.343 174 Y C 0.100 176.031 175.900 0.051 0.000 1.008 174 Y CA -0.451 57.705 58.100 0.094 0.000 1.241 174 Y CB 0.634 39.174 38.460 0.134 0.000 1.153 174 Y HN 0.569 nan 8.280 nan 0.000 0.521 175 M N 7.513 126.818 119.600 -0.491 0.000 2.464 175 M HA 0.634 5.113 4.480 -0.001 0.000 0.308 175 M C -1.179 174.941 176.300 -0.299 0.000 1.127 175 M CA -1.202 53.919 55.300 -0.299 0.000 0.913 175 M CB 2.133 34.611 32.600 -0.203 0.000 1.689 175 M HN 0.423 nan 8.290 nan 0.000 0.445 176 V N 0.318 120.192 119.914 -0.067 0.000 3.078 176 V HA 0.741 4.861 4.120 -0.001 0.000 0.311 176 V C -1.495 174.502 176.094 -0.163 0.000 1.138 176 V CA -0.616 61.646 62.300 -0.064 0.000 1.007 176 V CB 2.120 33.845 31.823 -0.162 0.000 1.045 176 V HN 1.013 nan 8.190 nan 0.000 0.432 177 Q N 1.833 121.397 119.800 -0.393 0.000 2.275 177 Q HA 0.563 4.902 4.340 -0.001 0.000 0.266 177 Q C -0.380 175.573 176.000 -0.078 0.000 1.002 177 Q CA -0.319 55.254 55.803 -0.382 0.000 0.761 177 Q CB 1.964 30.216 28.738 -0.811 0.000 1.255 177 Q HN 1.183 nan 8.270 nan 0.000 0.446 178 T N 0.243 114.780 114.554 -0.028 0.000 2.868 178 T HA 0.200 4.550 4.350 -0.001 0.000 0.292 178 T C 1.007 175.653 174.700 -0.091 0.000 1.028 178 T CA -0.504 61.605 62.100 0.015 0.000 1.059 178 T CB 1.476 70.331 68.868 -0.022 0.000 0.991 178 T HN 0.837 nan 8.240 nan 0.000 0.531 179 R N 0.613 120.976 120.500 -0.230 0.000 2.096 179 R HA -0.188 4.151 4.340 -0.001 0.000 0.240 179 R C 2.458 178.554 176.300 -0.340 0.000 1.139 179 R CA 1.735 57.419 56.100 -0.695 0.000 0.952 179 R CB -0.401 29.632 30.300 -0.446 0.000 0.854 179 R HN 0.779 nan 8.270 nan 0.000 0.436 180 Q N -0.189 119.505 119.800 -0.176 0.000 2.047 180 Q HA -0.252 4.087 4.340 -0.001 0.000 0.211 180 Q C 2.080 178.014 176.000 -0.111 0.000 1.005 180 Q CA 2.389 58.122 55.803 -0.117 0.000 0.866 180 Q CB -0.359 28.335 28.738 -0.074 0.000 0.938 180 Q HN 0.533 nan 8.270 nan 0.000 0.414 181 A N 0.067 122.834 122.820 -0.089 0.000 1.902 181 A HA -0.192 4.127 4.320 -0.001 0.000 0.217 181 A C 1.858 179.406 177.584 -0.059 0.000 1.181 181 A CA 1.460 53.457 52.037 -0.066 0.000 0.623 181 A CB -0.888 18.081 19.000 -0.051 0.000 0.818 181 A HN 0.479 nan 8.150 nan 0.000 0.443 182 F N -0.267 119.537 119.950 -0.243 0.000 2.234 182 F HA 0.165 4.691 4.527 -0.001 0.000 0.299 182 F C 0.485 176.148 175.800 -0.228 0.000 1.087 182 F CA 1.616 59.474 58.000 -0.237 0.000 1.340 182 F CB 0.129 38.910 39.000 -0.365 0.000 1.031 182 F HN 0.452 nan 8.300 nan 0.000 0.500 183 E N 0.000 120.067 120.200 -0.222 0.000 2.725 183 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 183 E CA 0.000 56.262 56.400 -0.229 0.000 0.976 183 E CB 0.000 29.527 29.700 -0.289 0.000 0.812 183 E HN 0.000 nan 8.360 nan 0.000 0.440