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 3nz2_1_D DATA FIRST_RESID 4 DATA SEQUENCE SELEKXLKGE HFDGASAEIE ALRSQAGRLK LEINQSLDEA ERYALQRELF DATA SEQUENCE GHLGHKSCVQ PPFHCEFGKT IRIGDHTFIN XNVVXLDGAP ITIGDHVLIG DATA SEQUENCE PSTQFYTASH SLDYRRRQAW ETICKPIVIE DDVWIGGNVV INQGVTIGAR DATA SEQUENCE SVVAANSVVN QDVPPDTLVG GTPARILRSL KD 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.605 174.600 0.009 0.000 1.055 4 S CA 0.000 58.201 58.200 0.002 0.000 1.107 4 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 5 E N 0.613 120.829 120.200 0.027 0.000 2.110 5 E HA -0.094 4.256 4.350 0.000 0.000 0.193 5 E C 1.808 178.394 176.600 -0.023 0.000 0.988 5 E CA 1.363 57.802 56.400 0.065 0.000 0.804 5 E CB -0.384 29.383 29.700 0.110 0.000 0.745 5 E HN 0.626 nan 8.360 nan 0.000 0.458 6 L N 1.165 122.336 121.223 -0.087 0.000 2.012 6 L HA -0.235 4.106 4.340 0.000 0.000 0.210 6 L C 2.143 178.893 176.870 -0.201 0.000 1.073 6 L CA 1.673 56.392 54.840 -0.202 0.000 0.748 6 L CB -0.028 41.931 42.059 -0.167 0.000 0.891 6 L HN -0.043 nan 8.230 nan 0.000 0.431 7 E N 0.612 120.746 120.200 -0.111 0.000 2.110 7 E HA -0.106 4.244 4.350 0.000 0.000 0.193 7 E C 0.838 177.396 176.600 -0.071 0.000 0.988 7 E CA 0.810 57.159 56.400 -0.085 0.000 0.804 7 E CB -0.088 29.585 29.700 -0.046 0.000 0.745 7 E HN 0.489 nan 8.360 nan 0.000 0.458 11 K N 0.697 121.061 120.400 -0.060 0.000 2.444 11 K HA 0.461 4.781 4.320 0.000 0.000 0.193 11 K C 1.072 177.666 176.600 -0.009 0.000 1.024 11 K CA 0.807 57.078 56.287 -0.026 0.000 1.077 11 K CB 0.230 32.720 32.500 -0.016 0.000 0.833 11 K HN 0.433 nan 8.250 nan 0.000 0.517 12 G N 1.808 110.605 108.800 -0.005 0.000 2.132 12 G HA2 -0.236 3.724 3.960 0.000 0.000 0.234 12 G HA3 -0.236 3.724 3.960 0.000 0.000 0.234 12 G C -0.176 174.719 174.900 -0.008 0.000 0.989 12 G CA 0.070 45.173 45.100 0.005 0.000 0.676 12 G HN 0.350 nan 8.290 nan 0.000 0.522 13 E N 0.105 120.324 120.200 0.031 0.000 2.232 13 E HA 0.600 4.950 4.350 0.000 0.000 0.264 13 E C 0.591 177.246 176.600 0.091 0.000 0.973 13 E CA -0.895 55.511 56.400 0.009 0.000 0.849 13 E CB 0.665 30.410 29.700 0.075 0.000 1.198 13 E HN 0.400 nan 8.360 nan 0.000 0.407 14 H N 1.045 120.201 119.070 0.144 0.000 2.929 14 H HA 0.161 4.717 4.556 0.000 0.000 0.358 14 H C -0.144 175.291 175.328 0.178 0.000 1.111 14 H CA 0.712 56.805 56.048 0.075 0.000 1.409 14 H CB 0.100 29.859 29.762 -0.005 0.000 1.373 14 H HN 0.397 nan 8.280 nan 0.000 0.610 15 F N -1.080 118.968 119.950 0.164 0.000 2.779 15 F HA 0.258 4.786 4.527 0.001 0.000 0.316 15 F C -1.148 174.712 175.800 0.100 0.000 1.164 15 F CA -1.396 56.663 58.000 0.097 0.000 0.924 15 F CB 1.155 40.189 39.000 0.056 0.000 1.348 15 F HN 0.231 nan 8.300 nan 0.000 0.467 16 D N 0.507 121.109 120.400 0.336 0.000 2.472 16 D HA 0.341 4.981 4.640 0.000 0.000 0.234 16 D C 1.149 177.639 176.300 0.316 0.000 1.088 16 D CA -0.109 54.009 54.000 0.197 0.000 0.882 16 D CB 1.223 42.099 40.800 0.127 0.000 1.037 16 D HN 0.890 nan 8.370 nan 0.000 0.520 17 G N 2.678 111.668 108.800 0.318 0.000 2.479 17 G HA2 -0.189 3.771 3.960 0.000 0.000 0.220 17 G HA3 -0.189 3.771 3.960 0.000 0.000 0.220 17 G C 1.140 176.209 174.900 0.282 0.000 1.115 17 G CA 0.758 46.110 45.100 0.420 0.000 0.757 17 G HN 0.574 nan 8.290 nan 0.000 0.560 18 A N 0.025 122.956 122.820 0.186 0.000 2.275 18 A HA 0.541 4.861 4.320 0.000 0.000 0.212 18 A C 1.400 179.049 177.584 0.108 0.000 1.201 18 A CA 0.107 52.223 52.037 0.131 0.000 0.843 18 A CB 0.028 19.076 19.000 0.081 0.000 0.873 18 A HN 0.178 nan 8.150 nan 0.000 0.492 19 S N 0.201 115.973 115.700 0.120 0.000 2.573 19 S HA 0.205 4.676 4.470 0.000 0.000 0.297 19 S C 1.612 176.256 174.600 0.073 0.000 1.280 19 S CA 0.239 58.491 58.200 0.087 0.000 1.061 19 S CB 0.963 64.217 63.200 0.089 0.000 0.812 19 S HN 0.707 nan 8.310 nan 0.000 0.500 20 A N 2.545 125.395 122.820 0.051 0.000 2.019 20 A HA -0.137 4.183 4.320 0.000 0.000 0.219 20 A C 2.014 179.622 177.584 0.041 0.000 1.164 20 A CA 1.613 53.677 52.037 0.045 0.000 0.644 20 A CB -0.389 18.631 19.000 0.032 0.000 0.805 20 A HN 0.907 nan 8.150 nan 0.000 0.449 21 E N -0.313 119.904 120.200 0.027 0.000 2.051 21 E HA -0.065 4.285 4.350 0.000 0.000 0.189 21 E C 1.821 178.425 176.600 0.007 0.000 0.979 21 E CA 0.851 57.256 56.400 0.007 0.000 0.803 21 E CB -0.145 29.546 29.700 -0.015 0.000 0.761 21 E HN 0.659 nan 8.360 nan 0.000 0.451 22 I N 0.863 121.437 120.570 0.007 0.000 2.315 22 I HA -0.218 3.952 4.170 0.000 0.000 0.248 22 I C 2.449 178.672 176.117 0.176 0.000 1.117 22 I CA 1.040 62.347 61.300 0.011 0.000 1.404 22 I CB -0.203 37.806 38.000 0.014 0.000 1.071 22 I HN 0.202 nan 8.210 nan 0.000 0.419 23 E N 1.038 121.328 120.200 0.150 0.000 2.051 23 E HA -0.231 4.119 4.350 0.000 0.000 0.192 23 E C 2.331 179.012 176.600 0.135 0.000 0.991 23 E CA 1.316 57.810 56.400 0.156 0.000 0.799 23 E CB -0.060 29.705 29.700 0.109 0.000 0.748 23 E HN 0.485 nan 8.360 nan 0.000 0.449 24 A N 0.705 123.583 122.820 0.096 0.000 1.933 24 A HA -0.179 4.141 4.320 0.000 0.000 0.218 24 A C 2.071 179.711 177.584 0.093 0.000 1.175 24 A CA 1.170 53.252 52.037 0.074 0.000 0.628 24 A CB -0.470 18.558 19.000 0.047 0.000 0.814 24 A HN 0.329 nan 8.150 nan 0.000 0.444 25 L N -0.399 120.902 121.223 0.130 0.000 2.095 25 L HA 0.025 4.365 4.340 0.000 0.000 0.204 25 L C 2.339 179.370 176.870 0.269 0.000 1.080 25 L CA 2.057 57.001 54.840 0.172 0.000 0.759 25 L CB -0.715 41.424 42.059 0.134 0.000 0.914 25 L HN 0.444 nan 8.230 nan 0.000 0.439 26 R N -0.881 119.840 120.500 0.368 0.000 2.119 26 R HA -0.186 4.154 4.340 0.000 0.000 0.246 26 R C 2.136 178.472 176.300 0.059 0.000 1.146 26 R CA 1.961 58.150 56.100 0.149 0.000 0.962 26 R CB -0.204 30.185 30.300 0.148 0.000 0.863 26 R HN 0.472 nan 8.270 nan 0.000 0.442 27 S N 0.251 115.997 115.700 0.077 0.000 2.371 27 S HA -0.169 4.301 4.470 0.000 0.000 0.224 27 S C 1.768 176.386 174.600 0.030 0.000 1.029 27 S CA 1.026 59.251 58.200 0.043 0.000 0.978 27 S CB -0.204 63.022 63.200 0.044 0.000 0.833 27 S HN 0.428 nan 8.310 nan 0.000 0.466 28 Q N 0.974 120.799 119.800 0.042 0.000 2.077 28 Q HA -0.177 4.163 4.340 0.000 0.000 0.206 28 Q C 2.264 178.268 176.000 0.007 0.000 0.989 28 Q CA 1.618 57.434 55.803 0.023 0.000 0.853 28 Q CB -0.338 28.419 28.738 0.032 0.000 0.907 28 Q HN 0.574 nan 8.270 nan 0.000 0.418 29 A N 0.116 122.948 122.820 0.020 0.000 1.930 29 A HA -0.092 4.228 4.320 0.000 0.000 0.217 29 A C 2.228 179.796 177.584 -0.025 0.000 1.175 29 A CA 1.545 53.578 52.037 -0.007 0.000 0.627 29 A CB -1.142 17.860 19.000 0.004 0.000 0.815 29 A HN 0.596 nan 8.150 nan 0.000 0.443 30 G N -0.567 108.221 108.800 -0.021 0.000 2.418 30 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 30 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 30 G C 1.743 176.635 174.900 -0.014 0.000 1.158 30 G CA 1.052 46.141 45.100 -0.018 0.000 0.771 30 G HN 0.567 nan 8.290 nan 0.000 0.545 31 R N -0.689 119.803 120.500 -0.013 0.000 2.066 31 R HA 0.011 4.351 4.340 0.000 0.000 0.232 31 R C 2.410 178.692 176.300 -0.030 0.000 1.131 31 R CA 0.953 57.044 56.100 -0.016 0.000 0.955 31 R CB -0.356 29.936 30.300 -0.013 0.000 0.851 31 R HN 0.277 nan 8.270 nan 0.000 0.432 32 L N 1.459 122.656 121.223 -0.044 0.000 2.083 32 L HA -0.111 4.229 4.340 0.000 0.000 0.209 32 L C 2.154 178.980 176.870 -0.074 0.000 1.083 32 L CA 1.765 56.562 54.840 -0.073 0.000 0.752 32 L CB -0.657 41.338 42.059 -0.106 0.000 0.899 32 L HN 0.128 nan 8.230 nan 0.000 0.433 33 K N -1.169 119.200 120.400 -0.053 0.000 2.026 33 K HA -0.199 4.122 4.320 0.000 0.000 0.208 33 K C 2.003 178.589 176.600 -0.023 0.000 1.048 33 K CA 1.223 57.490 56.287 -0.033 0.000 0.929 33 K CB -0.309 32.186 32.500 -0.009 0.000 0.713 33 K HN 0.079 nan 8.250 nan 0.000 0.439 34 L N 1.655 122.871 121.223 -0.013 0.000 2.141 34 L HA -0.163 4.177 4.340 0.000 0.000 0.209 34 L C 1.682 178.544 176.870 -0.014 0.000 1.094 34 L CA 1.704 56.541 54.840 -0.005 0.000 0.763 34 L CB -0.147 41.912 42.059 0.000 0.000 0.908 34 L HN 0.185 nan 8.230 nan 0.000 0.437 35 E N -0.600 119.584 120.200 -0.026 0.000 2.047 35 E HA -0.208 4.142 4.350 0.000 0.000 0.191 35 E C 2.220 178.799 176.600 -0.035 0.000 0.987 35 E CA 1.635 58.017 56.400 -0.030 0.000 0.799 35 E CB -0.188 29.489 29.700 -0.038 0.000 0.752 35 E HN 0.509 nan 8.360 nan 0.000 0.449 36 I N 1.703 122.242 120.570 -0.051 0.000 2.202 36 I HA -0.235 3.935 4.170 0.000 0.000 0.242 36 I C 1.744 177.841 176.117 -0.034 0.000 1.091 36 I CA 0.776 62.043 61.300 -0.056 0.000 1.368 36 I CB -0.295 37.650 38.000 -0.093 0.000 1.058 36 I HN 0.026 nan 8.210 nan 0.000 0.410 37 N N 0.440 119.124 118.700 -0.028 0.000 2.519 37 N HA -0.184 4.556 4.740 0.000 0.000 0.186 37 N C 1.517 177.026 175.510 -0.003 0.000 1.062 37 N CA 0.962 54.002 53.050 -0.017 0.000 0.910 37 N CB -0.102 38.375 38.487 -0.017 0.000 0.958 37 N HN 0.538 nan 8.380 nan 0.000 0.445 38 Q N -0.861 118.936 119.800 -0.005 0.000 2.164 38 Q HA 0.171 4.511 4.340 0.000 0.000 0.226 38 Q C -0.281 175.719 176.000 -0.000 0.000 0.813 38 Q CA -0.174 55.630 55.803 0.001 0.000 0.978 38 Q CB 0.658 29.397 28.738 0.002 0.000 1.149 38 Q HN 0.035 nan 8.270 nan 0.000 0.489 39 S N 0.148 115.845 115.700 -0.006 0.000 2.549 39 S HA 0.199 4.669 4.470 0.000 0.000 0.279 39 S C 0.570 175.172 174.600 0.003 0.000 1.321 39 S CA -0.209 57.989 58.200 -0.004 0.000 1.054 39 S CB 0.415 63.608 63.200 -0.011 0.000 0.899 39 S HN 0.426 nan 8.310 nan 0.000 0.497 40 L N 3.532 124.758 121.223 0.005 0.000 2.857 40 L HA 0.408 4.749 4.340 0.000 0.000 0.249 40 L C 0.320 177.195 176.870 0.010 0.000 1.172 40 L CA 0.044 54.889 54.840 0.009 0.000 0.980 40 L CB 0.261 42.325 42.059 0.008 0.000 1.299 40 L HN 0.606 nan 8.230 nan 0.000 0.535 41 D N 0.278 120.684 120.400 0.009 0.000 2.408 41 D HA 0.054 4.694 4.640 0.000 0.000 0.243 41 D C 0.534 176.845 176.300 0.019 0.000 1.075 41 D CA -0.024 53.983 54.000 0.012 0.000 0.832 41 D CB 2.663 43.469 40.800 0.010 0.000 1.162 41 D HN 0.060 nan 8.370 nan 0.000 0.515 42 E N 3.235 123.449 120.200 0.022 0.000 2.072 42 E HA -0.133 4.217 4.350 0.000 0.000 0.191 42 E C 1.622 178.255 176.600 0.055 0.000 0.985 42 E CA 1.524 57.944 56.400 0.033 0.000 0.801 42 E CB 0.117 29.830 29.700 0.022 0.000 0.750 42 E HN 0.468 nan 8.360 nan 0.000 0.452 43 A N 0.650 123.495 122.820 0.042 0.000 1.877 43 A HA -0.197 4.123 4.320 0.000 0.000 0.216 43 A C 2.223 179.857 177.584 0.084 0.000 1.186 43 A CA 1.807 53.881 52.037 0.062 0.000 0.620 43 A CB -0.732 18.288 19.000 0.034 0.000 0.822 43 A HN 0.336 nan 8.150 nan 0.000 0.443 44 E N 0.167 120.394 120.200 0.045 0.000 2.072 44 E HA -0.176 4.175 4.350 0.000 0.000 0.191 44 E C 2.133 178.740 176.600 0.011 0.000 0.985 44 E CA 1.432 57.846 56.400 0.023 0.000 0.801 44 E CB -0.339 29.365 29.700 0.007 0.000 0.750 44 E HN 0.574 nan 8.360 nan 0.000 0.452 45 R N -1.004 119.509 120.500 0.022 0.000 2.080 45 R HA -0.229 4.111 4.340 0.000 0.000 0.236 45 R C 2.367 178.664 176.300 -0.004 0.000 1.137 45 R CA 1.772 57.873 56.100 0.000 0.000 0.943 45 R CB -0.749 29.558 30.300 0.013 0.000 0.846 45 R HN 0.332 nan 8.270 nan 0.000 0.431 46 Y N 0.871 121.137 120.300 -0.058 0.000 2.128 46 Y HA -0.222 4.328 4.550 0.000 0.000 0.284 46 Y C 2.197 178.056 175.900 -0.069 0.000 1.154 46 Y CA 1.772 59.835 58.100 -0.062 0.000 1.149 46 Y CB -0.651 37.781 38.460 -0.046 0.000 0.976 46 Y HN 0.252 nan 8.280 nan 0.000 0.505 47 A N 0.406 123.197 122.820 -0.048 0.000 1.873 47 A HA -0.236 4.085 4.320 0.000 0.000 0.218 47 A C 2.155 179.625 177.584 -0.190 0.000 1.193 47 A CA 2.058 54.024 52.037 -0.119 0.000 0.629 47 A CB -1.257 17.734 19.000 -0.016 0.000 0.826 47 A HN 0.478 nan 8.150 nan 0.000 0.447 48 L N -0.228 120.906 121.223 -0.148 0.000 2.043 48 L HA -0.236 4.104 4.340 0.000 0.000 0.212 48 L C 2.654 179.367 176.870 -0.261 0.000 1.075 48 L CA 2.229 56.970 54.840 -0.166 0.000 0.752 48 L CB -1.505 40.478 42.059 -0.126 0.000 0.891 48 L HN 0.537 nan 8.230 nan 0.000 0.432 49 Q N -1.275 118.328 119.800 -0.329 0.000 2.224 49 Q HA -0.146 4.194 4.340 0.000 0.000 0.203 49 Q C 2.193 177.927 176.000 -0.443 0.000 0.970 49 Q CA 0.930 56.449 55.803 -0.473 0.000 0.865 49 Q CB -0.029 28.495 28.738 -0.358 0.000 0.922 49 Q HN 0.462 nan 8.270 nan 0.000 0.445 50 R N 0.229 120.487 120.500 -0.403 0.000 2.193 50 R HA -0.054 4.286 4.340 0.000 0.000 0.213 50 R C 1.621 177.805 176.300 -0.194 0.000 1.055 50 R CA 0.705 56.620 56.100 -0.309 0.000 0.995 50 R CB 0.174 30.241 30.300 -0.387 0.000 0.893 50 R HN 0.330 nan 8.270 nan 0.000 0.459 51 E N 0.541 120.623 120.200 -0.197 0.000 2.112 51 E HA -0.143 4.207 4.350 0.000 0.000 0.190 51 E C 1.766 178.274 176.600 -0.153 0.000 0.979 51 E CA 0.570 56.886 56.400 -0.139 0.000 0.814 51 E CB 0.043 29.673 29.700 -0.117 0.000 0.762 51 E HN 0.087 nan 8.360 nan 0.000 0.460 52 L N 0.355 121.416 121.223 -0.271 0.000 2.056 52 L HA -0.028 4.312 4.340 0.000 0.000 0.207 52 L C 0.252 176.966 176.870 -0.260 0.000 1.078 52 L CA 1.407 56.040 54.840 -0.345 0.000 0.749 52 L CB -0.017 41.678 42.059 -0.608 0.000 0.901 52 L HN -0.143 nan 8.230 nan 0.000 0.433 53 F N -0.945 118.958 119.950 -0.079 0.000 2.403 53 F HA 0.474 5.002 4.527 0.000 0.000 0.326 53 F C 1.649 177.424 175.800 -0.042 0.000 1.081 53 F CA -0.826 57.136 58.000 -0.064 0.000 1.041 53 F CB 0.450 39.374 39.000 -0.127 0.000 1.234 53 F HN -0.125 nan 8.300 nan 0.000 0.503 54 G N -0.686 108.248 108.800 0.225 0.000 2.418 54 G HA2 -0.137 3.823 3.960 0.000 0.000 0.217 54 G HA3 -0.137 3.823 3.960 0.000 0.000 0.217 54 G C 0.127 175.126 174.900 0.164 0.000 1.158 54 G CA 0.860 46.041 45.100 0.133 0.000 0.771 54 G HN 0.613 nan 8.290 nan 0.000 0.545 55 H N -1.624 117.458 119.070 0.019 0.000 3.029 55 H HA 0.462 5.018 4.556 0.000 0.000 0.358 55 H C -2.110 173.173 175.328 -0.076 0.000 1.129 55 H CA -0.791 55.235 56.048 -0.036 0.000 1.230 55 H CB 2.185 31.910 29.762 -0.062 0.000 1.827 55 H HN 0.069 nan 8.280 nan 0.000 0.530 56 L N 3.992 124.852 121.223 -0.605 0.000 2.381 56 L HA 0.553 4.894 4.340 0.000 0.000 0.274 56 L C 0.120 176.618 176.870 -0.620 0.000 0.988 56 L CA -0.090 54.481 54.840 -0.448 0.000 0.824 56 L CB 1.443 43.363 42.059 -0.231 0.000 1.263 56 L HN 0.800 nan 8.230 nan 0.000 0.410 57 G N 2.311 110.885 108.800 -0.376 0.000 2.599 57 G HA2 0.193 4.153 3.960 0.000 0.000 0.264 57 G HA3 0.193 4.153 3.960 0.000 0.000 0.264 57 G C -0.367 174.423 174.900 -0.184 0.000 1.200 57 G CA -0.471 44.468 45.100 -0.269 0.000 0.896 57 G HN 0.677 nan 8.290 nan 0.000 0.536 58 H N 0.797 119.788 119.070 -0.133 0.000 2.928 58 H HA 0.066 4.622 4.556 0.000 0.000 0.338 58 H C 0.692 175.844 175.328 -0.294 0.000 1.047 58 H CA 0.519 56.460 56.048 -0.180 0.000 1.435 58 H CB 0.938 30.584 29.762 -0.193 0.000 1.428 58 H HN 0.559 nan 8.280 nan 0.000 0.590 59 K N 0.529 120.867 120.400 -0.104 0.000 3.274 59 K HA -0.172 4.148 4.320 0.000 0.000 0.305 59 K C 0.342 176.897 176.600 -0.075 0.000 1.225 59 K CA 0.595 56.816 56.287 -0.110 0.000 0.904 59 K CB -1.278 31.188 32.500 -0.056 0.000 1.227 59 K HN 0.458 nan 8.250 nan 0.000 0.453 60 S N -0.517 115.137 115.700 -0.077 0.000 2.645 60 S HA 0.447 4.918 4.470 0.000 0.000 0.266 60 S C 0.114 174.732 174.600 0.031 0.000 1.258 60 S CA -0.265 57.923 58.200 -0.019 0.000 0.990 60 S CB 1.955 65.124 63.200 -0.052 0.000 0.967 60 S HN 0.439 nan 8.310 nan 0.000 0.556 61 C N 1.912 121.221 119.300 0.014 0.000 3.006 61 C HA 0.683 5.144 4.460 0.000 0.000 0.359 61 C C -1.675 173.202 174.990 -0.188 0.000 1.103 61 C CA -0.343 58.672 59.018 -0.004 0.000 1.286 61 C CB 0.067 27.874 27.740 0.112 0.000 1.694 61 C HN 0.596 nan 8.230 nan 0.000 0.511 62 V N 6.480 126.286 119.914 -0.180 0.000 2.577 62 V HA 0.528 4.648 4.120 0.000 0.000 0.303 62 V C -0.934 175.030 176.094 -0.216 0.000 1.042 62 V CA -0.369 61.751 62.300 -0.299 0.000 0.872 62 V CB 1.843 33.455 31.823 -0.351 0.000 0.998 62 V HN 0.834 nan 8.190 nan 0.000 0.423 63 Q N 4.640 124.301 119.800 -0.231 0.000 2.257 63 Q HA 0.465 4.805 4.340 0.000 0.000 0.255 63 Q C -2.579 173.402 176.000 -0.031 0.000 0.920 63 Q CA -2.394 53.347 55.803 -0.103 0.000 0.927 63 Q CB 1.742 30.433 28.738 -0.079 0.000 1.229 63 Q HN 0.402 nan 8.270 nan 0.000 0.433 64 P HA 0.167 nan 4.420 nan 0.000 0.271 64 P C -2.259 175.052 177.300 0.018 0.000 1.216 64 P CA -0.865 62.237 63.100 0.003 0.000 0.776 64 P CB -0.016 31.684 31.700 -0.000 0.000 0.881 65 P HA 0.405 nan 4.420 nan 0.000 0.284 65 P C -1.464 175.747 177.300 -0.148 0.000 1.258 65 P CA -0.310 62.741 63.100 -0.082 0.000 0.824 65 P CB 0.807 32.476 31.700 -0.051 0.000 1.038 66 F N 1.902 121.561 119.950 -0.485 0.000 2.556 66 F HA 0.409 4.936 4.527 0.001 0.000 0.314 66 F C -0.782 174.665 175.800 -0.589 0.000 1.106 66 F CA -0.499 57.248 58.000 -0.422 0.000 0.911 66 F CB 1.627 40.527 39.000 -0.167 0.000 1.190 66 F HN 0.294 nan 8.300 nan 0.000 0.448 67 H N 5.294 123.909 119.070 -0.759 0.000 2.609 67 H HA 0.616 5.172 4.556 0.000 0.000 0.344 67 H C -0.675 174.249 175.328 -0.674 0.000 1.040 67 H CA -0.664 55.069 56.048 -0.526 0.000 1.216 67 H CB 1.378 30.981 29.762 -0.266 0.000 1.529 67 H HN 0.917 nan 8.280 nan 0.000 0.519 68 C N 0.692 119.823 119.300 -0.282 0.000 3.323 68 C HA 0.417 4.877 4.460 0.000 0.000 0.324 68 C C 1.294 176.202 174.990 -0.136 0.000 1.428 68 C CA -0.736 58.186 59.018 -0.161 0.000 1.368 68 C CB 1.954 29.697 27.740 0.005 0.000 1.731 68 C HN 0.849 nan 8.230 nan 0.000 0.455 69 E N -0.457 119.626 120.200 -0.195 0.000 2.102 69 E HA 0.145 4.495 4.350 0.000 0.000 0.190 69 E C 0.671 176.889 176.600 -0.636 0.000 0.971 69 E CA 1.392 57.476 56.400 -0.528 0.000 0.821 69 E CB 0.064 29.261 29.700 -0.837 0.000 0.777 69 E HN 0.742 nan 8.360 nan 0.000 0.460 70 F N -1.812 118.174 119.950 0.059 0.000 2.747 70 F HA 0.337 4.864 4.527 0.000 0.000 0.305 70 F C 1.726 177.565 175.800 0.065 0.000 1.065 70 F CA 0.507 58.536 58.000 0.048 0.000 1.230 70 F CB 0.507 39.525 39.000 0.030 0.000 1.027 70 F HN 0.129 nan 8.300 nan 0.000 0.607 71 G N 0.869 109.830 108.800 0.268 0.000 3.639 71 G HA2 -0.386 3.574 3.960 0.000 0.000 0.224 71 G HA3 -0.386 3.574 3.960 0.000 0.000 0.224 71 G C 1.543 176.618 174.900 0.292 0.000 1.339 71 G CA 0.865 46.130 45.100 0.274 0.000 0.933 71 G HN 0.196 nan 8.290 nan 0.000 0.568 72 K N 1.542 122.061 120.400 0.198 0.000 2.439 72 K HA 0.027 4.348 4.320 0.000 0.000 0.197 72 K C 2.484 179.153 176.600 0.115 0.000 1.041 72 K CA 1.751 58.122 56.287 0.139 0.000 0.970 72 K CB -0.591 31.956 32.500 0.079 0.000 0.773 72 K HN 0.772 nan 8.250 nan 0.000 0.479 73 T N -0.949 113.683 114.554 0.130 0.000 3.085 73 T HA 0.122 4.472 4.350 0.000 0.000 0.263 73 T C 1.112 175.860 174.700 0.081 0.000 1.127 73 T CA 0.120 62.271 62.100 0.084 0.000 1.103 73 T CB -0.156 68.764 68.868 0.087 0.000 0.921 73 T HN -0.004 nan 8.240 nan 0.000 0.510 74 I N 1.969 122.607 120.570 0.113 0.000 2.331 74 I HA 0.379 4.550 4.170 0.000 0.000 0.292 74 I C 0.169 176.261 176.117 -0.043 0.000 0.998 74 I CA -0.790 60.518 61.300 0.014 0.000 1.267 74 I CB 1.063 39.051 38.000 -0.019 0.000 1.386 74 I HN -0.084 nan 8.210 nan 0.000 0.476 75 R N 6.926 127.387 120.500 -0.067 0.000 2.437 75 R HA 0.683 5.023 4.340 0.000 0.000 0.310 75 R C -1.085 175.156 176.300 -0.097 0.000 0.955 75 R CA -0.685 55.391 56.100 -0.040 0.000 0.851 75 R CB 2.151 32.455 30.300 0.006 0.000 1.161 75 R HN 0.536 nan 8.270 nan 0.000 0.446 76 I N 1.758 122.254 120.570 -0.124 0.000 2.433 76 I HA 0.337 4.507 4.170 0.000 0.000 0.292 76 I C 0.985 177.093 176.117 -0.015 0.000 1.001 76 I CA -0.524 60.684 61.300 -0.153 0.000 1.119 76 I CB 2.088 39.878 38.000 -0.349 0.000 1.289 76 I HN 0.708 nan 8.210 nan 0.000 0.438 77 G N 4.338 113.136 108.800 -0.004 0.000 2.514 77 G HA2 0.149 4.110 3.960 0.000 0.000 0.245 77 G HA3 0.149 4.110 3.960 0.000 0.000 0.245 77 G C -0.482 174.393 174.900 -0.042 0.000 1.488 77 G CA -0.254 44.861 45.100 0.026 0.000 1.063 77 G HN 0.513 nan 8.290 nan 0.000 0.557 78 D N -0.759 119.597 120.400 -0.073 0.000 2.277 78 D HA 0.323 4.963 4.640 0.000 0.000 0.250 78 D C 0.023 176.166 176.300 -0.263 0.000 1.032 78 D CA -0.269 53.603 54.000 -0.212 0.000 0.947 78 D CB 0.582 41.240 40.800 -0.237 0.000 1.159 78 D HN 0.450 nan 8.370 nan 0.000 0.460 79 H N -0.914 118.084 119.070 -0.119 0.000 2.692 79 H HA -0.145 4.411 4.556 0.000 0.000 0.316 79 H C -0.415 174.860 175.328 -0.087 0.000 1.176 79 H CA 0.809 56.766 56.048 -0.153 0.000 1.142 79 H CB -1.931 27.598 29.762 -0.389 0.000 1.475 79 H HN 0.134 nan 8.280 nan 0.000 0.423 80 T N 0.636 115.213 114.554 0.039 0.000 2.887 80 T HA 0.549 4.899 4.350 0.000 0.000 0.288 80 T C -0.441 174.339 174.700 0.133 0.000 1.021 80 T CA -0.620 61.525 62.100 0.075 0.000 1.000 80 T CB 1.812 70.683 68.868 0.006 0.000 1.034 80 T HN 0.267 nan 8.240 nan 0.000 0.467 81 F N 3.509 123.459 119.950 -0.000 0.000 2.547 81 F HA 0.728 5.255 4.527 0.000 0.000 0.316 81 F C -1.558 174.248 175.800 0.010 0.000 1.121 81 F CA -1.029 56.970 58.000 -0.002 0.000 0.911 81 F CB 0.903 39.906 39.000 0.005 0.000 1.179 81 F HN 0.417 nan 8.300 nan 0.000 0.443 82 I N 5.801 125.931 120.570 -0.733 0.000 2.406 82 I HA 0.271 4.441 4.170 0.000 0.000 0.290 82 I C -0.195 175.489 176.117 -0.720 0.000 0.999 82 I CA -0.845 60.165 61.300 -0.484 0.000 1.124 82 I CB 1.473 39.289 38.000 -0.308 0.000 1.289 82 I HN 0.616 nan 8.210 nan 0.000 0.441 86 V N 1.104 121.106 119.914 0.147 0.000 2.614 86 V HA 0.374 4.495 4.120 0.000 0.000 0.291 86 V C 0.732 176.816 176.094 -0.017 0.000 1.049 86 V CA -0.130 62.243 62.300 0.122 0.000 1.038 86 V CB 1.363 33.319 31.823 0.222 0.000 0.980 86 V HN -0.065 nan 8.190 nan 0.000 0.481 90 D N 0.756 121.281 120.400 0.208 0.000 2.788 90 D HA 0.155 4.796 4.640 0.000 0.000 0.289 90 D C 1.302 177.787 176.300 0.308 0.000 1.340 90 D CA 0.112 54.254 54.000 0.236 0.000 0.831 90 D CB 0.951 41.885 40.800 0.224 0.000 1.103 90 D HN 0.508 nan 8.370 nan 0.000 0.476 91 G N 0.171 109.155 108.800 0.306 0.000 2.450 91 G HA2 0.073 4.033 3.960 0.000 0.000 0.220 91 G HA3 0.073 4.033 3.960 0.000 0.000 0.220 91 G C 0.714 175.604 174.900 -0.017 0.000 1.130 91 G CA 0.785 45.996 45.100 0.185 0.000 0.760 91 G HN 0.613 nan 8.290 nan 0.000 0.557 92 A N -0.359 122.489 122.820 0.046 0.000 2.322 92 A HA 0.767 5.087 4.320 0.000 0.000 0.327 92 A C -2.731 174.879 177.584 0.044 0.000 1.134 92 A CA -1.667 50.376 52.037 0.010 0.000 0.831 92 A CB 1.091 20.105 19.000 0.024 0.000 1.288 92 A HN 0.034 nan 8.150 nan 0.000 0.472 93 P HA 0.194 nan 4.420 nan 0.000 0.264 93 P C -0.981 176.356 177.300 0.061 0.000 1.193 93 P CA 0.763 63.885 63.100 0.036 0.000 0.763 93 P CB 0.168 31.877 31.700 0.015 0.000 0.810 94 I N 3.039 123.648 120.570 0.065 0.000 2.362 94 I HA 0.255 4.426 4.170 0.000 0.000 0.289 94 I C 0.032 176.166 176.117 0.029 0.000 0.994 94 I CA -0.250 61.098 61.300 0.079 0.000 1.158 94 I CB 1.653 39.696 38.000 0.072 0.000 1.315 94 I HN 0.145 nan 8.210 nan 0.000 0.451 95 T N 7.200 121.782 114.554 0.046 0.000 2.786 95 T HA 0.606 4.956 4.350 0.000 0.000 0.283 95 T C -0.197 174.523 174.700 0.033 0.000 0.992 95 T CA -0.347 61.764 62.100 0.019 0.000 0.954 95 T CB 1.229 70.108 68.868 0.019 0.000 0.934 95 T HN 0.278 nan 8.240 nan 0.000 0.440 96 I N 2.440 123.007 120.570 -0.004 0.000 2.436 96 I HA 0.490 4.660 4.170 0.000 0.000 0.289 96 I C 1.134 177.260 176.117 0.015 0.000 1.010 96 I CA -0.950 60.358 61.300 0.014 0.000 1.098 96 I CB 1.859 39.833 38.000 -0.043 0.000 1.266 96 I HN 0.717 nan 8.210 nan 0.000 0.434 97 G N 4.820 113.647 108.800 0.046 0.000 2.468 97 G HA2 0.144 4.104 3.960 0.000 0.000 0.264 97 G HA3 0.144 4.104 3.960 0.000 0.000 0.264 97 G C -0.350 174.579 174.900 0.047 0.000 1.460 97 G CA -0.322 44.808 45.100 0.050 0.000 1.060 97 G HN 0.572 nan 8.290 nan 0.000 0.543 98 D N -1.158 119.282 120.400 0.067 0.000 2.253 98 D HA 0.332 4.972 4.640 0.000 0.000 0.249 98 D C -0.060 176.320 176.300 0.133 0.000 1.049 98 D CA -0.190 53.834 54.000 0.039 0.000 0.929 98 D CB 0.726 41.543 40.800 0.029 0.000 1.176 98 D HN 0.591 nan 8.370 nan 0.000 0.437 99 H N -1.856 117.293 119.070 0.131 0.000 2.791 99 H HA -0.130 4.426 4.556 0.000 0.000 0.302 99 H C -0.588 174.799 175.328 0.099 0.000 1.198 99 H CA -0.025 56.090 56.048 0.111 0.000 1.145 99 H CB -1.311 28.497 29.762 0.076 0.000 1.385 99 H HN 0.006 nan 8.280 nan 0.000 0.409 100 V N 1.317 121.335 119.914 0.173 0.000 2.539 100 V HA 0.386 4.506 4.120 0.000 0.000 0.292 100 V C 0.619 176.826 176.094 0.188 0.000 1.045 100 V CA -0.561 61.842 62.300 0.171 0.000 0.945 100 V CB 1.905 33.809 31.823 0.136 0.000 0.993 100 V HN 0.198 nan 8.190 nan 0.000 0.464 101 L N 5.776 127.138 121.223 0.232 0.000 2.356 101 L HA 0.645 4.985 4.340 0.000 0.000 0.277 101 L C -0.863 176.225 176.870 0.363 0.000 0.996 101 L CA -0.337 54.672 54.840 0.282 0.000 0.822 101 L CB 1.894 44.039 42.059 0.143 0.000 1.256 101 L HN 0.472 nan 8.230 nan 0.000 0.413 102 I N 2.220 122.987 120.570 0.328 0.000 2.468 102 I HA 0.415 4.586 4.170 0.000 0.000 0.285 102 I C 0.611 176.904 176.117 0.295 0.000 1.039 102 I CA -0.394 61.086 61.300 0.300 0.000 1.074 102 I CB 2.005 40.138 38.000 0.221 0.000 1.228 102 I HN 0.634 nan 8.210 nan 0.000 0.436 103 G N 5.933 114.922 108.800 0.316 0.000 2.580 103 G HA2 0.479 4.439 3.960 0.000 0.000 0.278 103 G HA3 0.479 4.439 3.960 0.000 0.000 0.278 103 G C -2.779 172.243 174.900 0.203 0.000 1.212 103 G CA -1.318 43.954 45.100 0.287 0.000 0.939 103 G HN 0.266 nan 8.290 nan 0.000 0.513 104 P HA 0.179 nan 4.420 nan 0.000 0.265 104 P C 0.241 177.613 177.300 0.121 0.000 1.193 104 P CA 0.517 63.702 63.100 0.141 0.000 0.765 104 P CB 1.106 32.884 31.700 0.130 0.000 0.823 105 S N -0.922 114.849 115.700 0.118 0.000 3.315 105 S HA -0.125 4.345 4.470 0.000 0.000 0.283 105 S C 0.532 175.188 174.600 0.093 0.000 1.279 105 S CA 1.079 59.341 58.200 0.102 0.000 0.984 105 S CB -2.274 60.976 63.200 0.083 0.000 1.184 105 S HN 0.608 nan 8.310 nan 0.000 0.653 106 T N 3.270 117.895 114.554 0.118 0.000 2.898 106 T HA 0.363 4.713 4.350 0.000 0.000 0.301 106 T C 0.161 174.933 174.700 0.120 0.000 1.049 106 T CA -0.060 62.106 62.100 0.111 0.000 1.095 106 T CB 0.506 69.482 68.868 0.180 0.000 0.976 106 T HN 0.171 nan 8.240 nan 0.000 0.539 107 Q N 1.768 121.567 119.800 -0.002 0.000 2.330 107 Q HA 0.419 4.759 4.340 0.000 0.000 0.269 107 Q C -1.338 174.518 176.000 -0.241 0.000 1.022 107 Q CA -0.304 55.415 55.803 -0.140 0.000 0.796 107 Q CB 1.952 30.389 28.738 -0.503 0.000 1.271 107 Q HN 0.619 nan 8.270 nan 0.000 0.450 108 F N 2.522 122.316 119.950 -0.261 0.000 2.402 108 F HA 0.363 4.891 4.527 0.000 0.000 0.355 108 F C -0.729 175.057 175.800 -0.023 0.000 1.123 108 F CA -0.875 57.026 58.000 -0.165 0.000 1.021 108 F CB 1.097 40.087 39.000 -0.016 0.000 1.160 108 F HN 0.359 nan 8.300 nan 0.000 0.451 109 Y N 1.489 121.849 120.300 0.101 0.000 2.402 109 Y HA 0.215 4.765 4.550 0.000 0.000 0.332 109 Y C 1.257 177.191 175.900 0.056 0.000 0.960 109 Y CA -1.897 56.241 58.100 0.063 0.000 1.228 109 Y CB 0.975 39.441 38.460 0.009 0.000 1.120 109 Y HN 0.607 nan 8.280 nan 0.000 0.491 110 T N -1.335 113.357 114.554 0.229 0.000 3.067 110 T HA 0.378 4.728 4.350 0.000 0.000 0.257 110 T C 0.876 175.641 174.700 0.109 0.000 1.105 110 T CA 0.317 62.507 62.100 0.150 0.000 1.104 110 T CB 0.032 68.986 68.868 0.143 0.000 0.925 110 T HN 0.519 nan 8.240 nan 0.000 0.498 111 A N 0.721 123.600 122.820 0.097 0.000 2.316 111 A HA 0.732 5.053 4.320 0.000 0.000 0.284 111 A C 0.199 177.710 177.584 -0.122 0.000 1.115 111 A CA -0.535 51.505 52.037 0.005 0.000 0.812 111 A CB 0.874 19.865 19.000 -0.014 0.000 1.064 111 A HN 0.391 nan 8.150 nan 0.000 0.489 112 S N -0.348 115.208 115.700 -0.240 0.000 2.615 112 S HA 0.647 5.118 4.470 0.000 0.000 0.269 112 S C -1.352 172.957 174.600 -0.485 0.000 1.161 112 S CA -0.750 57.237 58.200 -0.354 0.000 0.817 112 S CB 0.847 63.979 63.200 -0.113 0.000 1.131 112 S HN 0.812 nan 8.310 nan 0.000 0.467 113 H N 0.461 119.549 119.070 0.029 0.000 2.864 113 H HA 0.588 5.144 4.556 0.000 0.000 0.354 113 H C -0.120 175.236 175.328 0.047 0.000 1.208 113 H CA -0.579 55.493 56.048 0.040 0.000 1.191 113 H CB 1.222 31.000 29.762 0.026 0.000 1.889 113 H HN 0.674 nan 8.280 nan 0.000 0.574 114 S N 0.599 116.417 115.700 0.197 0.000 2.610 114 S HA 0.113 4.583 4.470 0.000 0.000 0.273 114 S C 1.137 175.803 174.600 0.110 0.000 1.274 114 S CA -0.725 57.548 58.200 0.123 0.000 1.023 114 S CB 0.770 64.032 63.200 0.103 0.000 0.962 114 S HN 0.375 nan 8.310 nan 0.000 0.523 115 L N 0.983 122.257 121.223 0.084 0.000 2.265 115 L HA 0.107 4.448 4.340 0.000 0.000 0.215 115 L C 0.986 177.911 176.870 0.093 0.000 1.117 115 L CA 1.359 56.247 54.840 0.081 0.000 0.782 115 L CB -1.601 40.496 42.059 0.063 0.000 0.914 115 L HN 0.820 nan 8.230 nan 0.000 0.441 116 D N -0.814 119.628 120.400 0.069 0.000 2.343 116 D HA -0.059 4.581 4.640 0.000 0.000 0.255 116 D C 1.261 177.582 176.300 0.036 0.000 1.187 116 D CA -0.243 53.780 54.000 0.039 0.000 0.875 116 D CB 0.818 41.602 40.800 -0.028 0.000 1.136 116 D HN 0.295 nan 8.370 nan 0.000 0.469 117 Y N 3.355 123.664 120.300 0.016 0.000 2.352 117 Y HA -0.013 4.537 4.550 0.000 0.000 0.292 117 Y C 1.908 177.813 175.900 0.008 0.000 1.136 117 Y CA 0.555 58.661 58.100 0.011 0.000 1.227 117 Y CB -0.242 38.222 38.460 0.006 0.000 0.991 117 Y HN 0.245 nan 8.280 nan 0.000 0.545 118 R N 0.740 120.746 120.500 -0.822 0.000 2.152 118 R HA -0.007 4.334 4.340 0.000 0.000 0.232 118 R C 1.639 177.798 176.300 -0.235 0.000 1.117 118 R CA 1.316 57.062 56.100 -0.590 0.000 0.981 118 R CB -0.196 29.744 30.300 -0.600 0.000 0.870 118 R HN 0.369 nan 8.270 nan 0.000 0.451 119 R N -0.256 120.152 120.500 -0.154 0.000 2.391 119 R HA 0.158 4.498 4.340 0.000 0.000 0.249 119 R C 0.839 177.133 176.300 -0.009 0.000 0.957 119 R CA 0.210 56.268 56.100 -0.070 0.000 1.093 119 R CB 0.389 30.669 30.300 -0.033 0.000 1.156 119 R HN 0.086 nan 8.270 nan 0.000 0.526 120 R N -0.720 119.781 120.500 0.002 0.000 2.531 120 R HA 0.103 4.443 4.340 0.000 0.000 0.316 120 R C 1.034 177.381 176.300 0.079 0.000 0.955 120 R CA -0.035 56.086 56.100 0.034 0.000 1.120 120 R CB 0.685 31.000 30.300 0.024 0.000 1.361 120 R HN 0.200 nan 8.270 nan 0.000 0.534 121 Q N 0.194 120.026 119.800 0.054 0.000 2.435 121 Q HA 0.113 4.453 4.340 0.000 0.000 0.207 121 Q C 1.057 177.057 176.000 -0.001 0.000 0.956 121 Q CA 0.914 56.759 55.803 0.070 0.000 0.917 121 Q CB 0.526 29.287 28.738 0.038 0.000 0.997 121 Q HN 0.147 nan 8.270 nan 0.000 0.497 122 A N -0.426 122.380 122.820 -0.024 0.000 2.577 122 A HA 0.103 4.423 4.320 0.000 0.000 0.280 122 A C -0.723 176.874 177.584 0.023 0.000 1.331 122 A CA -0.573 51.393 52.037 -0.118 0.000 0.935 122 A CB -0.371 18.564 19.000 -0.109 0.000 1.082 122 A HN 0.472 nan 8.150 nan 0.000 0.525 123 W N 0.061 121.300 121.300 -0.102 0.000 5.400 123 W HA -0.213 4.447 4.660 0.000 0.000 0.357 123 W C -0.079 176.389 176.519 -0.085 0.000 1.291 123 W CA 0.618 57.885 57.345 -0.130 0.000 0.911 123 W CB -2.568 26.841 29.460 -0.084 0.000 2.382 123 W HN 0.592 nan 8.180 nan 0.000 1.557 124 E N -0.151 120.128 120.200 0.131 0.000 2.534 124 E HA 0.285 4.635 4.350 0.000 0.000 0.264 124 E C 0.790 177.538 176.600 0.246 0.000 0.981 124 E CA 1.098 57.570 56.400 0.120 0.000 0.948 124 E CB 0.271 30.035 29.700 0.107 0.000 0.934 124 E HN 0.006 nan 8.360 nan 0.000 0.459 125 T N 2.048 116.671 114.554 0.115 0.000 3.097 125 T HA 0.483 4.834 4.350 0.000 0.000 0.332 125 T C -0.871 173.834 174.700 0.008 0.000 1.269 125 T CA -0.728 61.426 62.100 0.090 0.000 1.076 125 T CB 0.609 69.521 68.868 0.073 0.000 1.209 125 T HN 0.178 nan 8.240 nan 0.000 0.474 126 I N 1.581 122.158 120.570 0.011 0.000 2.460 126 I HA 0.568 4.739 4.170 0.000 0.000 0.298 126 I C -0.219 175.955 176.117 0.095 0.000 0.989 126 I CA -0.434 60.872 61.300 0.011 0.000 1.173 126 I CB 1.417 39.366 38.000 -0.086 0.000 1.338 126 I HN 0.652 nan 8.210 nan 0.000 0.456 127 C N 5.030 124.410 119.300 0.133 0.000 2.345 127 C HA 0.608 5.068 4.460 0.000 0.000 0.323 127 C C -0.227 174.791 174.990 0.046 0.000 1.276 127 C CA -0.989 58.086 59.018 0.095 0.000 1.543 127 C CB 0.760 28.561 27.740 0.103 0.000 2.211 127 C HN 0.575 nan 8.230 nan 0.000 0.493 128 K N 3.211 123.638 120.400 0.044 0.000 2.324 128 K HA 0.496 4.816 4.320 0.000 0.000 0.253 128 K C -2.802 173.825 176.600 0.045 0.000 0.932 128 K CA -1.690 54.617 56.287 0.032 0.000 0.799 128 K CB 1.922 34.437 32.500 0.025 0.000 1.154 128 K HN 0.317 nan 8.250 nan 0.000 0.425 129 P HA 0.247 nan 4.420 nan 0.000 0.271 129 P C -0.277 177.059 177.300 0.060 0.000 1.218 129 P CA -0.112 63.018 63.100 0.049 0.000 0.780 129 P CB 0.618 32.338 31.700 0.033 0.000 0.901 130 I N 1.679 122.304 120.570 0.092 0.000 2.433 130 I HA 0.353 4.523 4.170 0.000 0.000 0.292 130 I C -0.448 175.739 176.117 0.116 0.000 1.001 130 I CA -1.045 60.319 61.300 0.106 0.000 1.119 130 I CB 2.059 40.168 38.000 0.183 0.000 1.289 130 I HN -0.036 nan 8.210 nan 0.000 0.438 131 V N 7.153 127.120 119.914 0.088 0.000 2.540 131 V HA 0.461 4.581 4.120 0.000 0.000 0.302 131 V C -0.461 175.691 176.094 0.097 0.000 1.035 131 V CA -0.531 61.819 62.300 0.085 0.000 0.873 131 V CB 2.202 34.056 31.823 0.051 0.000 0.992 131 V HN 0.420 nan 8.190 nan 0.000 0.428 132 I N 3.581 124.224 120.570 0.120 0.000 2.382 132 I HA 0.435 4.605 4.170 0.000 0.000 0.286 132 I C 0.101 176.272 176.117 0.091 0.000 1.002 132 I CA -0.262 61.110 61.300 0.119 0.000 1.135 132 I CB 1.713 39.827 38.000 0.189 0.000 1.288 132 I HN 0.687 nan 8.210 nan 0.000 0.448 133 E N 5.024 125.270 120.200 0.076 0.000 2.369 133 E HA 0.152 4.502 4.350 0.000 0.000 0.255 133 E C -0.599 176.053 176.600 0.087 0.000 1.172 133 E CA -0.313 56.129 56.400 0.069 0.000 0.932 133 E CB 0.578 30.311 29.700 0.055 0.000 1.040 133 E HN 0.373 nan 8.360 nan 0.000 0.454 134 D N 2.017 122.470 120.400 0.088 0.000 2.515 134 D HA -0.054 4.586 4.640 0.000 0.000 0.232 134 D C -0.180 176.194 176.300 0.123 0.000 1.157 134 D CA 1.054 55.124 54.000 0.117 0.000 0.871 134 D CB 0.194 41.067 40.800 0.122 0.000 1.200 134 D HN 0.514 nan 8.370 nan 0.000 0.466 135 D N -0.598 119.897 120.400 0.160 0.000 2.945 135 D HA -0.164 4.476 4.640 0.000 0.000 0.225 135 D C -0.436 175.953 176.300 0.148 0.000 1.158 135 D CA 0.407 54.494 54.000 0.145 0.000 0.805 135 D CB -0.908 39.941 40.800 0.083 0.000 1.098 135 D HN 0.080 nan 8.370 nan 0.000 0.426 136 V N 0.431 120.443 119.914 0.163 0.000 2.607 136 V HA 0.315 4.435 4.120 0.000 0.000 0.289 136 V C 0.327 176.588 176.094 0.279 0.000 1.053 136 V CA -0.423 61.986 62.300 0.182 0.000 0.996 136 V CB 1.588 33.498 31.823 0.144 0.000 0.995 136 V HN 0.214 nan 8.190 nan 0.000 0.476 137 W N 6.763 128.100 121.300 0.063 0.000 2.362 137 W HA 0.664 5.324 4.660 0.000 0.000 0.316 137 W C -1.053 175.503 176.519 0.062 0.000 1.024 137 W CA -1.816 55.571 57.345 0.068 0.000 1.270 137 W CB 0.824 30.316 29.460 0.053 0.000 1.273 137 W HN 0.375 nan 8.180 nan 0.000 0.424 138 I N 6.854 127.627 120.570 0.338 0.000 2.362 138 I HA 0.408 4.578 4.170 0.000 0.000 0.289 138 I C 1.211 177.360 176.117 0.054 0.000 0.994 138 I CA -0.628 60.708 61.300 0.060 0.000 1.158 138 I CB 1.111 39.188 38.000 0.129 0.000 1.315 138 I HN 0.569 nan 8.210 nan 0.000 0.451 139 G N 4.025 112.704 108.800 -0.202 0.000 2.570 139 G HA2 0.391 4.351 3.960 0.000 0.000 0.276 139 G HA3 0.391 4.351 3.960 0.000 0.000 0.276 139 G C 0.278 175.213 174.900 0.058 0.000 1.346 139 G CA -0.362 44.691 45.100 -0.078 0.000 1.034 139 G HN 0.706 nan 8.290 nan 0.000 0.512 140 G N -1.640 107.204 108.800 0.074 0.000 2.467 140 G HA2 0.327 4.287 3.960 0.000 0.000 0.257 140 G HA3 0.327 4.287 3.960 0.000 0.000 0.257 140 G C 0.508 175.430 174.900 0.036 0.000 1.227 140 G CA 0.414 45.563 45.100 0.081 0.000 0.835 140 G HN 0.977 nan 8.290 nan 0.000 0.556 141 N N -0.692 118.035 118.700 0.044 0.000 2.725 141 N HA -0.199 4.541 4.740 0.000 0.000 0.249 141 N C 0.046 175.548 175.510 -0.013 0.000 1.103 141 N CA 0.840 53.903 53.050 0.022 0.000 0.707 141 N CB -1.104 37.395 38.487 0.021 0.000 1.043 141 N HN 0.352 nan 8.380 nan 0.000 0.553 142 V N 0.169 120.065 119.914 -0.029 0.000 2.644 142 V HA 0.455 4.575 4.120 0.000 0.000 0.295 142 V C 0.749 176.753 176.094 -0.149 0.000 1.053 142 V CA -0.691 61.558 62.300 -0.085 0.000 0.987 142 V CB 1.928 33.693 31.823 -0.098 0.000 1.006 142 V HN 0.013 nan 8.190 nan 0.000 0.472 143 V N 5.485 125.283 119.914 -0.195 0.000 2.417 143 V HA 0.489 4.609 4.120 0.000 0.000 0.291 143 V C -0.411 175.474 176.094 -0.349 0.000 1.024 143 V CA -0.423 61.683 62.300 -0.324 0.000 0.861 143 V CB 1.471 33.150 31.823 -0.240 0.000 0.985 143 V HN 0.632 nan 8.190 nan 0.000 0.436 144 I N 4.716 124.984 120.570 -0.503 0.000 2.378 144 I HA 0.414 4.584 4.170 0.000 0.000 0.291 144 I C 0.211 176.128 176.117 -0.333 0.000 0.992 144 I CA 0.165 61.190 61.300 -0.457 0.000 1.154 144 I CB 1.423 38.987 38.000 -0.728 0.000 1.315 144 I HN 0.572 nan 8.210 nan 0.000 0.448 145 N N 3.099 121.695 118.700 -0.173 0.000 2.502 145 N HA 0.421 5.162 4.740 0.000 0.000 0.280 145 N C -0.779 174.718 175.510 -0.021 0.000 1.223 145 N CA -0.892 52.129 53.050 -0.049 0.000 0.966 145 N CB 0.717 39.201 38.487 -0.004 0.000 1.203 145 N HN 0.614 nan 8.380 nan 0.000 0.565 146 Q N -0.262 119.556 119.800 0.031 0.000 2.386 146 Q HA 0.193 4.533 4.340 0.000 0.000 0.282 146 Q C 0.659 176.669 176.000 0.017 0.000 1.050 146 Q CA 0.250 56.076 55.803 0.038 0.000 0.918 146 Q CB 0.301 29.066 28.738 0.044 0.000 1.266 146 Q HN 0.789 nan 8.270 nan 0.000 0.423 147 G N 0.680 109.494 108.800 0.023 0.000 2.189 147 G HA2 -0.265 3.696 3.960 0.000 0.000 0.267 147 G HA3 -0.265 3.696 3.960 0.000 0.000 0.267 147 G C 0.004 174.907 174.900 0.005 0.000 0.975 147 G CA 0.084 45.193 45.100 0.015 0.000 0.644 147 G HN 0.580 nan 8.290 nan 0.000 0.537 148 V N 1.247 121.157 119.914 -0.006 0.000 2.546 148 V HA 0.593 4.714 4.120 0.000 0.000 0.284 148 V C 0.699 176.787 176.094 -0.010 0.000 1.050 148 V CA 0.319 62.606 62.300 -0.022 0.000 0.981 148 V CB 1.675 33.463 31.823 -0.059 0.000 0.990 148 V HN 0.276 nan 8.190 nan 0.000 0.474 149 T N 6.296 120.847 114.554 -0.006 0.000 2.797 149 T HA 0.567 4.917 4.350 0.000 0.000 0.279 149 T C -0.240 174.459 174.700 -0.002 0.000 0.991 149 T CA -0.232 61.871 62.100 0.006 0.000 0.979 149 T CB 0.830 69.706 68.868 0.013 0.000 0.943 149 T HN 0.348 nan 8.240 nan 0.000 0.444 150 I N 2.978 123.554 120.570 0.009 0.000 2.312 150 I HA 0.355 4.526 4.170 0.000 0.000 0.290 150 I C 1.232 177.366 176.117 0.028 0.000 1.008 150 I CA -0.732 60.573 61.300 0.009 0.000 1.226 150 I CB 1.042 39.045 38.000 0.005 0.000 1.371 150 I HN 0.678 nan 8.210 nan 0.000 0.468 151 G N 4.460 113.272 108.800 0.021 0.000 2.554 151 G HA2 0.350 4.310 3.960 0.000 0.000 0.238 151 G HA3 0.350 4.310 3.960 0.000 0.000 0.238 151 G C 0.374 175.298 174.900 0.040 0.000 1.259 151 G CA -0.384 44.732 45.100 0.027 0.000 0.843 151 G HN 0.838 nan 8.290 nan 0.000 0.582 152 A N 1.403 124.248 122.820 0.043 0.000 2.567 152 A HA 0.376 4.696 4.320 0.000 0.000 0.240 152 A C 1.326 178.941 177.584 0.052 0.000 1.053 152 A CA 0.693 52.762 52.037 0.052 0.000 0.755 152 A CB -0.250 18.777 19.000 0.046 0.000 0.978 152 A HN 1.175 nan 8.150 nan 0.000 0.507 153 R N 0.366 120.907 120.500 0.068 0.000 3.854 153 R HA -0.124 4.216 4.340 0.000 0.000 0.352 153 R C 0.004 176.349 176.300 0.075 0.000 1.156 153 R CA 0.846 56.988 56.100 0.070 0.000 0.917 153 R CB -2.552 27.776 30.300 0.047 0.000 1.471 153 R HN 0.655 nan 8.270 nan 0.000 0.521 154 S N -0.266 115.478 115.700 0.074 0.000 2.687 154 S HA 0.703 5.173 4.470 0.000 0.000 0.283 154 S C 0.104 174.749 174.600 0.075 0.000 1.170 154 S CA -0.727 57.508 58.200 0.057 0.000 1.008 154 S CB 2.590 65.808 63.200 0.029 0.000 1.026 154 S HN 0.078 nan 8.310 nan 0.000 0.541 155 V N 1.890 121.817 119.914 0.022 0.000 2.588 155 V HA 0.432 4.552 4.120 0.000 0.000 0.304 155 V C -0.795 175.211 176.094 -0.148 0.000 1.042 155 V CA -0.695 61.578 62.300 -0.046 0.000 0.877 155 V CB 1.840 33.639 31.823 -0.040 0.000 0.996 155 V HN 0.658 nan 8.190 nan 0.000 0.425 156 V N 4.152 123.934 119.914 -0.220 0.000 2.347 156 V HA 0.653 4.773 4.120 0.000 0.000 0.280 156 V C 0.764 176.674 176.094 -0.307 0.000 1.021 156 V CA -0.556 61.616 62.300 -0.212 0.000 0.847 156 V CB 1.425 33.153 31.823 -0.158 0.000 0.990 156 V HN 1.039 nan 8.190 nan 0.000 0.444 157 A N 4.385 127.053 122.820 -0.252 0.000 2.507 157 A HA 0.596 4.916 4.320 0.000 0.000 0.235 157 A C 0.969 178.438 177.584 -0.191 0.000 1.070 157 A CA 0.412 52.300 52.037 -0.248 0.000 0.768 157 A CB 0.145 19.046 19.000 -0.166 0.000 1.011 157 A HN 1.488 nan 8.150 nan 0.000 0.502 158 A N 1.218 123.939 122.820 -0.165 0.000 2.561 158 A HA 0.346 4.666 4.320 0.000 0.000 0.234 158 A C 1.039 178.582 177.584 -0.068 0.000 1.055 158 A CA 0.872 52.853 52.037 -0.093 0.000 0.756 158 A CB -0.614 18.355 19.000 -0.052 0.000 0.986 158 A HN 1.998 nan 8.150 nan 0.000 0.505 159 N N 0.032 118.702 118.700 -0.050 0.000 2.741 159 N HA -0.166 4.574 4.740 0.000 0.000 0.251 159 N C 0.000 175.478 175.510 -0.054 0.000 1.112 159 N CA 1.197 54.223 53.050 -0.040 0.000 0.750 159 N CB -1.562 36.910 38.487 -0.025 0.000 1.119 159 N HN 0.677 nan 8.380 nan 0.000 0.561 160 S N -0.761 114.894 115.700 -0.076 0.000 2.593 160 S HA 0.434 4.904 4.470 0.000 0.000 0.269 160 S C 0.140 174.688 174.600 -0.087 0.000 1.334 160 S CA -0.273 57.878 58.200 -0.082 0.000 1.015 160 S CB 1.648 64.787 63.200 -0.102 0.000 0.912 160 S HN 0.161 nan 8.310 nan 0.000 0.541 161 V N 2.911 122.778 119.914 -0.077 0.000 2.376 161 V HA 0.313 4.433 4.120 0.000 0.000 0.287 161 V C -0.549 175.494 176.094 -0.085 0.000 1.015 161 V CA -0.658 61.592 62.300 -0.083 0.000 0.834 161 V CB 1.536 33.330 31.823 -0.050 0.000 1.001 161 V HN 0.637 nan 8.190 nan 0.000 0.428 162 V N 5.386 125.231 119.914 -0.116 0.000 2.348 162 V HA 0.349 4.469 4.120 0.000 0.000 0.270 162 V C 0.685 176.727 176.094 -0.087 0.000 1.037 162 V CA -0.339 61.898 62.300 -0.105 0.000 0.872 162 V CB 1.203 32.946 31.823 -0.133 0.000 1.002 162 V HN 0.861 nan 8.190 nan 0.000 0.464 163 N N 3.208 121.874 118.700 -0.056 0.000 2.322 163 N HA 0.066 4.806 4.740 0.000 0.000 0.181 163 N C 0.459 175.950 175.510 -0.031 0.000 1.088 163 N CA 0.172 53.199 53.050 -0.037 0.000 0.885 163 N CB 0.601 39.075 38.487 -0.021 0.000 1.013 163 N HN 0.891 nan 8.380 nan 0.000 0.472 164 Q N -0.442 119.338 119.800 -0.034 0.000 2.501 164 Q HA 0.385 4.726 4.340 0.000 0.000 0.288 164 Q C -1.610 174.373 176.000 -0.029 0.000 1.051 164 Q CA -0.870 54.918 55.803 -0.025 0.000 0.788 164 Q CB 1.190 29.918 28.738 -0.017 0.000 1.469 164 Q HN -0.212 nan 8.270 nan 0.000 0.416 165 D N 0.779 121.167 120.400 -0.020 0.000 2.515 165 D HA 0.112 4.752 4.640 0.000 0.000 0.232 165 D C -0.582 175.707 176.300 -0.020 0.000 1.157 165 D CA 0.374 54.364 54.000 -0.018 0.000 0.871 165 D CB 0.733 41.528 40.800 -0.008 0.000 1.200 165 D HN 0.308 nan 8.370 nan 0.000 0.466 166 V N 4.003 123.906 119.914 -0.019 0.000 2.417 166 V HA 0.297 4.417 4.120 0.000 0.000 0.291 166 V C -2.032 174.058 176.094 -0.006 0.000 1.024 166 V CA -1.657 60.632 62.300 -0.018 0.000 0.861 166 V CB 1.740 33.547 31.823 -0.026 0.000 0.985 166 V HN 0.438 nan 8.190 nan 0.000 0.436 167 P HA 0.239 nan 4.420 nan 0.000 0.270 167 P C -2.651 174.653 177.300 0.007 0.000 1.223 167 P CA -1.206 61.895 63.100 0.002 0.000 0.785 167 P CB -0.143 31.558 31.700 0.000 0.000 0.923 168 P HA -0.026 nan 4.420 nan 0.000 0.270 168 P C -0.378 176.933 177.300 0.018 0.000 1.223 168 P CA 0.467 63.578 63.100 0.019 0.000 0.785 168 P CB 0.013 31.724 31.700 0.019 0.000 0.923 169 D N -1.377 119.037 120.400 0.024 0.000 2.689 169 D HA -0.128 4.512 4.640 0.000 0.000 0.237 169 D C -0.559 175.751 176.300 0.018 0.000 1.148 169 D CA 1.100 55.114 54.000 0.023 0.000 0.656 169 D CB -1.662 39.149 40.800 0.019 0.000 1.050 169 D HN 0.343 nan 8.370 nan 0.000 0.426 170 T N 0.227 114.790 114.554 0.016 0.000 2.896 170 T HA 0.573 4.923 4.350 0.000 0.000 0.297 170 T C -0.541 174.157 174.700 -0.004 0.000 1.108 170 T CA -0.743 61.359 62.100 0.004 0.000 1.004 170 T CB 2.568 71.434 68.868 -0.003 0.000 1.159 170 T HN 0.110 nan 8.240 nan 0.000 0.499 171 L N 3.459 124.672 121.223 -0.016 0.000 2.313 171 L HA 0.818 5.158 4.340 0.000 0.000 0.283 171 L C -0.804 176.036 176.870 -0.049 0.000 1.013 171 L CA -0.598 54.219 54.840 -0.039 0.000 0.816 171 L CB 1.098 43.135 42.059 -0.036 0.000 1.236 171 L HN 0.586 nan 8.230 nan 0.000 0.419 172 V N 1.847 121.719 119.914 -0.069 0.000 2.914 172 V HA 1.116 5.236 4.120 0.000 0.000 0.314 172 V C -0.171 175.871 176.094 -0.087 0.000 1.084 172 V CA 0.041 62.301 62.300 -0.067 0.000 0.963 172 V CB 1.244 33.031 31.823 -0.060 0.000 1.025 172 V HN 1.001 nan 8.190 nan 0.000 0.432 173 G N -0.135 108.621 108.800 -0.074 0.000 2.646 173 G HA2 0.888 4.848 3.960 0.000 0.000 0.291 173 G HA3 0.888 4.848 3.960 0.000 0.000 0.291 173 G C -0.222 174.642 174.900 -0.059 0.000 1.445 173 G CA 0.141 45.194 45.100 -0.078 0.000 0.814 173 G HN 2.402 nan 8.290 nan 0.000 0.495 174 G N -1.390 107.376 108.800 -0.057 0.000 2.662 174 G HA2 0.390 4.351 3.960 0.000 0.000 0.686 174 G HA3 0.390 4.351 3.960 0.000 0.000 0.686 174 G C -0.506 174.369 174.900 -0.042 0.000 1.271 174 G CA -0.056 45.019 45.100 -0.043 0.000 0.816 174 G HN 1.344 nan 8.290 nan 0.000 0.608 175 T N 3.154 117.689 114.554 -0.031 0.000 2.864 175 T HA 0.620 4.971 4.350 0.000 0.000 0.310 175 T C -1.807 172.882 174.700 -0.020 0.000 1.040 175 T CA -0.461 61.623 62.100 -0.027 0.000 0.977 175 T CB 1.411 70.266 68.868 -0.022 0.000 0.976 175 T HN 0.643 nan 8.240 nan 0.000 0.459 176 P HA 0.525 nan 4.420 nan 0.000 0.274 176 P C -0.518 176.762 177.300 -0.033 0.000 1.231 176 P CA -0.684 62.400 63.100 -0.027 0.000 0.790 176 P CB 0.427 32.114 31.700 -0.021 0.000 0.951 177 A N 2.175 124.969 122.820 -0.044 0.000 2.511 177 A HA 0.214 4.534 4.320 0.000 0.000 0.242 177 A C 0.470 178.031 177.584 -0.039 0.000 1.069 177 A CA 0.165 52.173 52.037 -0.049 0.000 0.763 177 A CB -0.219 18.743 19.000 -0.063 0.000 1.001 177 A HN 0.605 nan 8.150 nan 0.000 0.498 178 R N 1.679 122.157 120.500 -0.037 0.000 2.832 178 R HA 0.562 4.902 4.340 0.000 0.000 0.271 178 R C -1.031 175.250 176.300 -0.032 0.000 0.996 178 R CA -0.950 55.132 56.100 -0.030 0.000 0.977 178 R CB 0.720 31.005 30.300 -0.025 0.000 1.168 178 R HN 0.567 nan 8.270 nan 0.000 0.482 179 I N 3.649 124.203 120.570 -0.026 0.000 2.683 179 I HA -0.078 4.093 4.170 0.000 0.000 0.286 179 I C 1.126 177.228 176.117 -0.024 0.000 1.175 179 I CA 0.602 61.888 61.300 -0.024 0.000 1.429 179 I CB 0.554 38.544 38.000 -0.017 0.000 1.371 179 I HN 0.613 nan 8.210 nan 0.000 0.569 180 L N 5.712 126.919 121.223 -0.027 0.000 2.262 180 L HA 0.288 4.628 4.340 0.000 0.000 0.197 180 L C 0.731 177.591 176.870 -0.017 0.000 1.073 180 L CA 0.270 55.096 54.840 -0.025 0.000 0.800 180 L CB -0.097 41.942 42.059 -0.033 0.000 0.987 180 L HN 0.716 nan 8.230 nan 0.000 0.470 181 R N -1.248 119.243 120.500 -0.015 0.000 2.664 181 R HA 0.328 4.668 4.340 0.000 0.000 0.266 181 R C -1.039 175.258 176.300 -0.004 0.000 1.046 181 R CA -0.550 55.545 56.100 -0.008 0.000 0.885 181 R CB 1.360 31.657 30.300 -0.005 0.000 1.254 181 R HN -0.176 nan 8.270 nan 0.000 0.465 182 S N 0.801 116.501 115.700 -0.001 0.000 2.572 182 S HA 0.221 4.691 4.470 0.000 0.000 0.279 182 S C 0.323 174.928 174.600 0.008 0.000 1.341 182 S CA -0.482 57.720 58.200 0.003 0.000 1.043 182 S CB 0.528 63.730 63.200 0.003 0.000 0.887 182 S HN 0.497 nan 8.310 nan 0.000 0.516 183 L N 3.224 124.455 121.223 0.013 0.000 2.766 183 L HA 0.427 4.767 4.340 0.000 0.000 0.242 183 L C 0.952 177.833 176.870 0.018 0.000 1.136 183 L CA 0.468 55.320 54.840 0.020 0.000 0.933 183 L CB -0.544 41.533 42.059 0.030 0.000 1.241 183 L HN 0.590 nan 8.230 nan 0.000 0.522 184 K N 0.515 120.923 120.400 0.013 0.000 2.414 184 K HA 0.195 4.516 4.320 0.000 0.000 0.272 184 K C -0.445 176.160 176.600 0.009 0.000 0.993 184 K CA 0.406 56.699 56.287 0.011 0.000 0.964 184 K CB 0.284 32.789 32.500 0.009 0.000 0.925 184 K HN 0.032 nan 8.250 nan 0.000 0.487 185 D N 0.000 120.404 120.400 0.007 0.000 6.856 185 D HA 0.000 4.640 4.640 0.000 0.000 0.175 185 D CA 0.000 54.003 54.000 0.005 0.000 0.868 185 D CB 0.000 40.803 40.800 0.005 0.000 0.688 185 D HN 0.000 nan 8.370 nan 0.000 0.683