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 3l9f_1_D DATA FIRST_RESID 1 DATA SEQUENCE MQGKDIILGI LSKKERSGYE INDILQNQLS YFYDGTYGMI YPTLRKLEKD DATA SEQUENCE GKITKEVVIQ DGRPNKNIYA ITESGKKELA SYLQSDVNDE IFKSDFLMRL DATA SEQUENCE FFGNSLNDDD LEQLIREEIE RKEEKIKRLS ENLEIWKKKG ELTPTQEITI DATA SEQUENCE KYGLAQYKST KKVLEEELAK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.384 176.300 0.140 0.000 1.140 1 M CA 0.000 55.435 55.300 0.226 0.000 0.988 1 M CB 0.000 32.766 32.600 0.277 0.000 1.302 2 Q N 1.729 121.536 119.800 0.012 0.000 2.241 2 Q HA 0.557 4.898 4.340 0.001 0.000 0.262 2 Q C 1.050 177.013 176.000 -0.060 0.000 1.014 2 Q CA -0.102 55.706 55.803 0.008 0.000 0.885 2 Q CB 1.791 30.509 28.738 -0.034 0.000 1.311 2 Q HN 0.980 nan 8.270 nan 0.000 0.461 3 G N 1.058 109.850 108.800 -0.013 0.000 2.450 3 G HA2 -0.309 3.651 3.960 0.001 0.000 0.220 3 G HA3 -0.309 3.651 3.960 0.001 0.000 0.220 3 G C 1.257 176.021 174.900 -0.228 0.000 1.130 3 G CA 1.274 46.295 45.100 -0.133 0.000 0.760 3 G HN 0.693 nan 8.290 nan 0.000 0.557 4 K N 0.315 120.610 120.400 -0.176 0.000 2.148 4 K HA -0.015 4.306 4.320 0.001 0.000 0.204 4 K C 1.583 178.035 176.600 -0.248 0.000 1.050 4 K CA 1.543 57.719 56.287 -0.185 0.000 0.942 4 K CB -0.118 32.303 32.500 -0.132 0.000 0.724 4 K HN 0.117 nan 8.250 nan 0.000 0.446 5 D N 1.366 121.556 120.400 -0.349 0.000 2.123 5 D HA -0.126 4.515 4.640 0.001 0.000 0.200 5 D C 1.989 178.072 176.300 -0.362 0.000 0.976 5 D CA 1.111 54.807 54.000 -0.505 0.000 0.831 5 D CB -0.094 40.070 40.800 -1.060 0.000 0.974 5 D HN 0.303 nan 8.370 nan 0.000 0.469 6 I N 0.727 121.081 120.570 -0.361 0.000 2.394 6 I HA -0.176 3.994 4.170 0.001 0.000 0.251 6 I C 2.175 178.148 176.117 -0.239 0.000 1.136 6 I CA 0.710 61.830 61.300 -0.300 0.000 1.425 6 I CB 0.117 37.825 38.000 -0.488 0.000 1.079 6 I HN -0.122 nan 8.210 nan 0.000 0.425 7 I N 0.450 120.866 120.570 -0.256 0.000 2.315 7 I HA -0.295 3.876 4.170 0.001 0.000 0.248 7 I C 2.339 178.368 176.117 -0.146 0.000 1.117 7 I CA 1.202 62.380 61.300 -0.204 0.000 1.404 7 I CB -0.210 37.656 38.000 -0.223 0.000 1.071 7 I HN 0.251 nan 8.210 nan 0.000 0.419 8 L N 0.283 121.421 121.223 -0.143 0.000 2.046 8 L HA -0.153 4.188 4.340 0.001 0.000 0.208 8 L C 2.677 179.504 176.870 -0.072 0.000 1.077 8 L CA 1.575 56.358 54.840 -0.096 0.000 0.747 8 L CB -1.140 40.862 42.059 -0.095 0.000 0.896 8 L HN 0.319 nan 8.230 nan 0.000 0.432 9 G N 0.392 109.142 108.800 -0.084 0.000 2.446 9 G HA2 -0.258 3.702 3.960 0.001 0.000 0.217 9 G HA3 -0.258 3.702 3.960 0.001 0.000 0.217 9 G C 1.568 176.445 174.900 -0.038 0.000 1.168 9 G CA 0.837 45.908 45.100 -0.049 0.000 0.771 9 G HN 0.305 nan 8.290 nan 0.000 0.551 10 I N 0.244 120.782 120.570 -0.053 0.000 2.286 10 I HA -0.099 4.071 4.170 0.001 0.000 0.248 10 I C 2.302 178.409 176.117 -0.017 0.000 1.115 10 I CA 0.810 62.091 61.300 -0.032 0.000 1.392 10 I CB -0.076 37.893 38.000 -0.052 0.000 1.065 10 I HN 0.111 nan 8.210 nan 0.000 0.418 11 L N 0.158 121.366 121.223 -0.026 0.000 2.591 11 L HA 0.002 4.342 4.340 0.001 0.000 0.228 11 L C 2.512 179.382 176.870 -0.001 0.000 1.133 11 L CA 0.295 55.133 54.840 -0.004 0.000 0.880 11 L CB -0.332 41.725 42.059 -0.004 0.000 1.033 11 L HN 0.296 nan 8.230 nan 0.000 0.450 12 S N -0.071 115.624 115.700 -0.009 0.000 2.382 12 S HA -0.197 4.273 4.470 0.001 0.000 0.228 12 S C 1.864 176.463 174.600 -0.001 0.000 1.027 12 S CA 0.991 59.188 58.200 -0.006 0.000 0.991 12 S CB -0.087 63.106 63.200 -0.011 0.000 0.823 12 S HN 0.426 nan 8.310 nan 0.000 0.469 13 K N 0.172 120.573 120.400 0.001 0.000 2.308 13 K HA 0.289 4.609 4.320 0.001 0.000 0.197 13 K C -0.027 176.580 176.600 0.012 0.000 1.049 13 K CA 0.432 56.721 56.287 0.003 0.000 0.991 13 K CB 0.329 32.829 32.500 -0.001 0.000 0.836 13 K HN 0.148 nan 8.250 nan 0.000 0.500 14 K N 1.055 121.466 120.400 0.018 0.000 2.527 14 K HA 0.237 4.558 4.320 0.001 0.000 0.260 14 K C -1.180 175.440 176.600 0.034 0.000 0.937 14 K CA -0.429 55.874 56.287 0.027 0.000 0.826 14 K CB 2.206 34.726 32.500 0.034 0.000 1.359 14 K HN 0.000 nan 8.250 nan 0.000 0.434 15 E N 2.345 122.566 120.200 0.035 0.000 2.360 15 E HA 0.174 4.524 4.350 0.001 0.000 0.269 15 E C -0.356 176.279 176.600 0.058 0.000 1.022 15 E CA 0.116 56.543 56.400 0.045 0.000 0.887 15 E CB 0.845 30.562 29.700 0.029 0.000 0.990 15 E HN 0.183 nan 8.360 nan 0.000 0.426 16 R N 0.988 121.540 120.500 0.086 0.000 2.651 16 R HA 0.237 4.577 4.340 0.001 0.000 0.278 16 R C -0.546 175.840 176.300 0.143 0.000 1.010 16 R CA -0.689 55.471 56.100 0.100 0.000 0.896 16 R CB 1.920 32.275 30.300 0.091 0.000 1.211 16 R HN 0.647 nan 8.270 nan 0.000 0.456 17 S N 0.104 115.873 115.700 0.115 0.000 2.584 17 S HA 0.102 4.572 4.470 0.001 0.000 0.270 17 S C 1.386 176.087 174.600 0.168 0.000 1.346 17 S CA -0.100 58.156 58.200 0.094 0.000 1.018 17 S CB 1.302 64.533 63.200 0.051 0.000 0.899 17 S HN 0.812 nan 8.310 nan 0.000 0.542 18 G N 0.642 109.556 108.800 0.191 0.000 2.469 18 G HA2 -0.195 3.766 3.960 0.001 0.000 0.220 18 G HA3 -0.195 3.766 3.960 0.001 0.000 0.220 18 G C 0.957 175.952 174.900 0.158 0.000 1.136 18 G CA 0.872 46.093 45.100 0.202 0.000 0.759 18 G HN 0.784 nan 8.290 nan 0.000 0.562 19 Y N 0.552 120.949 120.300 0.163 0.000 2.128 19 Y HA -0.083 4.467 4.550 -0.000 0.000 0.284 19 Y C 2.655 178.603 175.900 0.081 0.000 1.154 19 Y CA 1.048 59.217 58.100 0.115 0.000 1.149 19 Y CB -0.797 37.716 38.460 0.089 0.000 0.976 19 Y HN 0.375 nan 8.280 nan 0.000 0.505 20 E N 0.260 120.610 120.200 0.250 0.000 2.072 20 E HA -0.155 4.196 4.350 0.001 0.000 0.191 20 E C 2.115 178.775 176.600 0.100 0.000 0.985 20 E CA 1.190 57.684 56.400 0.156 0.000 0.801 20 E CB -0.291 29.492 29.700 0.137 0.000 0.750 20 E HN 0.446 nan 8.360 nan 0.000 0.452 21 I N 1.279 121.891 120.570 0.071 0.000 2.163 21 I HA -0.292 3.879 4.170 0.001 0.000 0.243 21 I C 2.459 178.563 176.117 -0.023 0.000 1.085 21 I CA 1.425 62.723 61.300 -0.004 0.000 1.347 21 I CB -0.440 37.512 38.000 -0.080 0.000 1.044 21 I HN 0.209 nan 8.210 nan 0.000 0.408 22 N N 0.898 119.597 118.700 -0.001 0.000 2.166 22 N HA -0.258 4.483 4.740 0.001 0.000 0.186 22 N C 1.623 177.151 175.510 0.029 0.000 1.019 22 N CA 1.626 54.670 53.050 -0.010 0.000 0.856 22 N CB -0.098 38.418 38.487 0.048 0.000 0.993 22 N HN 0.232 nan 8.380 nan 0.000 0.426 23 D N 0.074 120.514 120.400 0.066 0.000 2.117 23 D HA -0.098 4.543 4.640 0.001 0.000 0.197 23 D C 1.947 178.281 176.300 0.055 0.000 0.987 23 D CA 0.959 54.996 54.000 0.061 0.000 0.829 23 D CB -0.220 40.624 40.800 0.074 0.000 0.961 23 D HN 0.416 nan 8.370 nan 0.000 0.460 24 I N -0.004 120.603 120.570 0.063 0.000 2.179 24 I HA -0.244 3.927 4.170 0.001 0.000 0.242 24 I C 2.445 178.586 176.117 0.041 0.000 1.088 24 I CA 0.577 61.926 61.300 0.081 0.000 1.357 24 I CB -0.248 37.800 38.000 0.080 0.000 1.051 24 I HN 0.107 nan 8.210 nan 0.000 0.409 25 L N 0.290 121.507 121.223 -0.010 0.000 2.046 25 L HA -0.217 4.123 4.340 0.001 0.000 0.208 25 L C 2.457 179.317 176.870 -0.016 0.000 1.077 25 L CA 1.898 56.709 54.840 -0.050 0.000 0.747 25 L CB -0.608 41.400 42.059 -0.085 0.000 0.896 25 L HN 0.217 nan 8.230 nan 0.000 0.432 26 Q N -0.808 118.995 119.800 0.005 0.000 2.212 26 Q HA 0.046 4.386 4.340 0.001 0.000 0.199 26 Q C 1.404 177.421 176.000 0.027 0.000 0.950 26 Q CA 1.031 56.844 55.803 0.017 0.000 0.863 26 Q CB -0.095 28.655 28.738 0.020 0.000 0.944 26 Q HN 0.604 nan 8.270 nan 0.000 0.465 27 N N -0.592 118.129 118.700 0.035 0.000 2.181 27 N HA 0.092 4.832 4.740 0.001 0.000 0.207 27 N C 1.149 176.691 175.510 0.052 0.000 1.182 27 N CA 0.167 53.236 53.050 0.032 0.000 0.893 27 N CB 0.855 39.349 38.487 0.011 0.000 1.032 27 N HN 0.264 nan 8.380 nan 0.000 0.513 28 Q N -0.222 119.644 119.800 0.110 0.000 2.532 28 Q HA 0.331 4.672 4.340 0.001 0.000 0.247 28 Q C 1.206 177.423 176.000 0.361 0.000 0.872 28 Q CA 0.214 56.159 55.803 0.237 0.000 0.963 28 Q CB 1.005 29.955 28.738 0.353 0.000 1.159 28 Q HN 0.145 nan 8.270 nan 0.000 0.598 29 L N 1.306 122.590 121.223 0.101 0.000 2.640 29 L HA 0.150 4.490 4.340 0.001 0.000 0.230 29 L C 1.901 178.489 176.870 -0.469 0.000 1.123 29 L CA 0.175 54.831 54.840 -0.308 0.000 0.900 29 L CB 0.021 41.774 42.059 -0.511 0.000 1.146 29 L HN 0.162 nan 8.230 nan 0.000 0.484 30 S N -0.016 115.643 115.700 -0.068 0.000 2.469 30 S HA -0.242 4.229 4.470 0.001 0.000 0.238 30 S C 1.909 176.546 174.600 0.062 0.000 0.998 30 S CA 0.976 59.167 58.200 -0.015 0.000 0.957 30 S CB -0.687 62.549 63.200 0.061 0.000 0.764 30 S HN 0.671 nan 8.310 nan 0.000 0.514 31 Y N 1.581 121.925 120.300 0.073 0.000 2.509 31 Y HA 0.253 4.809 4.550 0.009 0.000 0.293 31 Y C 1.532 177.576 175.900 0.239 0.000 1.133 31 Y CA 0.068 58.310 58.100 0.237 0.000 1.283 31 Y CB -0.756 37.895 38.460 0.317 0.000 1.001 31 Y HN 0.430 nan 8.280 nan 0.000 0.555 32 F N -2.882 116.874 119.950 -0.324 0.000 2.798 32 F HA 0.411 4.932 4.527 -0.009 0.000 0.328 32 F C -0.803 174.986 175.800 -0.018 0.000 1.098 32 F CA -1.342 56.528 58.000 -0.215 0.000 1.172 32 F CB -0.180 38.582 39.000 -0.397 0.000 1.072 32 F HN -0.111 nan 8.300 nan 0.000 0.555 33 Y N 2.145 122.187 120.300 -0.430 0.000 2.400 33 Y HA 0.492 5.056 4.550 0.024 0.000 0.335 33 Y C -1.718 174.083 175.900 -0.165 0.000 1.066 33 Y CA -1.301 56.657 58.100 -0.237 0.000 1.285 33 Y CB 0.624 38.895 38.460 -0.315 0.000 1.103 33 Y HN 0.099 nan 8.280 nan 0.000 0.490 34 D N 3.740 123.970 120.400 -0.284 0.000 2.375 34 D HA 0.461 5.102 4.640 0.001 0.000 0.259 34 D C -0.088 176.069 176.300 -0.239 0.000 1.235 34 D CA 0.121 54.028 54.000 -0.155 0.000 0.924 34 D CB 0.924 41.709 40.800 -0.026 0.000 1.143 34 D HN 0.748 nan 8.370 nan 0.000 0.529 35 G N 0.610 109.241 108.800 -0.282 0.000 2.990 35 G HA2 0.660 4.620 3.960 0.001 0.000 0.208 35 G HA3 0.660 4.620 3.960 0.001 0.000 0.208 35 G C -0.009 174.834 174.900 -0.095 0.000 1.334 35 G CA -0.189 44.766 45.100 -0.242 0.000 1.024 35 G HN 0.455 nan 8.290 nan 0.000 0.574 36 T N -1.499 113.018 114.554 -0.063 0.000 2.834 36 T HA 0.547 4.897 4.350 0.001 0.000 0.298 36 T C 0.529 175.228 174.700 -0.002 0.000 0.966 36 T CA 0.312 62.397 62.100 -0.025 0.000 1.141 36 T CB -0.878 67.980 68.868 -0.016 0.000 0.905 36 T HN 1.232 nan 8.240 nan 0.000 0.535 37 Y N 0.192 120.496 120.300 0.007 0.000 2.546 37 Y HA 0.408 4.958 4.550 0.001 0.000 0.351 37 Y C 1.846 177.764 175.900 0.030 0.000 1.266 37 Y CA -0.765 57.348 58.100 0.021 0.000 1.487 37 Y CB -0.279 38.197 38.460 0.028 0.000 1.365 37 Y HN 2.111 nan 8.280 nan 0.000 0.642 38 G N 0.250 109.076 108.800 0.044 0.000 2.137 38 G HA2 -0.209 3.752 3.960 0.001 0.000 0.237 38 G HA3 -0.209 3.752 3.960 0.001 0.000 0.237 38 G C 0.885 175.807 174.900 0.037 0.000 1.002 38 G CA 0.798 45.938 45.100 0.066 0.000 0.702 38 G HN 1.433 nan 8.290 nan 0.000 0.515 39 M N 0.180 119.780 119.600 0.000 0.000 2.299 39 M HA 0.248 4.728 4.480 0.001 0.000 0.264 39 M C 2.342 178.588 176.300 -0.090 0.000 1.095 39 M CA 1.617 56.907 55.300 -0.017 0.000 1.165 39 M CB -0.426 32.186 32.600 0.020 0.000 1.349 39 M HN 0.467 nan 8.290 nan 0.000 0.446 40 I N 0.286 120.732 120.570 -0.207 0.000 2.127 40 I HA -0.363 3.808 4.170 0.001 0.000 0.241 40 I C 1.907 177.791 176.117 -0.388 0.000 1.075 40 I CA 1.841 62.910 61.300 -0.385 0.000 1.334 40 I CB -0.359 37.278 38.000 -0.605 0.000 1.040 40 I HN 0.216 nan 8.210 nan 0.000 0.405 41 Y N 0.924 121.193 120.300 -0.051 0.000 2.163 41 Y HA -0.039 4.514 4.550 0.005 0.000 0.288 41 Y C -0.378 175.498 175.900 -0.040 0.000 1.136 41 Y CA 0.998 59.069 58.100 -0.047 0.000 1.147 41 Y CB -2.419 36.034 38.460 -0.012 0.000 0.987 41 Y HN 0.270 nan 8.280 nan 0.000 0.509 42 P HA -0.111 nan 4.420 nan 0.000 0.218 42 P C 1.423 178.723 177.300 0.001 0.000 1.149 42 P CA 2.073 65.203 63.100 0.049 0.000 0.817 42 P CB -0.084 31.640 31.700 0.040 0.000 0.785 43 T N -0.435 114.092 114.554 -0.045 0.000 2.812 43 T HA -0.044 4.306 4.350 0.001 0.000 0.264 43 T C 1.730 176.372 174.700 -0.098 0.000 1.042 43 T CA 0.972 63.025 62.100 -0.078 0.000 1.140 43 T CB -0.851 67.950 68.868 -0.112 0.000 0.870 43 T HN 0.056 nan 8.240 nan 0.000 0.445 44 L N 0.453 121.590 121.223 -0.144 0.000 2.046 44 L HA -0.089 4.251 4.340 0.001 0.000 0.208 44 L C 2.903 179.757 176.870 -0.028 0.000 1.077 44 L CA 1.370 56.101 54.840 -0.181 0.000 0.747 44 L CB -0.481 41.341 42.059 -0.394 0.000 0.896 44 L HN 0.150 nan 8.230 nan 0.000 0.432 45 R N 0.022 120.534 120.500 0.020 0.000 2.081 45 R HA -0.196 4.144 4.340 0.001 0.000 0.235 45 R C 2.352 178.669 176.300 0.028 0.000 1.131 45 R CA 1.433 57.564 56.100 0.052 0.000 0.960 45 R CB -0.267 30.067 30.300 0.057 0.000 0.856 45 R HN 0.289 nan 8.270 nan 0.000 0.436 46 K N 1.063 121.467 120.400 0.006 0.000 2.097 46 K HA -0.085 4.235 4.320 0.001 0.000 0.205 46 K C 2.101 178.698 176.600 -0.004 0.000 1.050 46 K CA 0.918 57.205 56.287 0.000 0.000 0.938 46 K CB 0.009 32.504 32.500 -0.009 0.000 0.718 46 K HN 0.095 nan 8.250 nan 0.000 0.442 47 L N 0.907 122.120 121.223 -0.017 0.000 2.046 47 L HA -0.186 4.154 4.340 0.001 0.000 0.208 47 L C 2.654 179.530 176.870 0.011 0.000 1.077 47 L CA 1.491 56.321 54.840 -0.017 0.000 0.747 47 L CB -0.385 41.647 42.059 -0.045 0.000 0.896 47 L HN 0.381 nan 8.230 nan 0.000 0.432 48 E N 0.617 120.838 120.200 0.035 0.000 2.047 48 E HA -0.285 4.066 4.350 0.001 0.000 0.191 48 E C 2.232 178.852 176.600 0.033 0.000 0.987 48 E CA 1.245 57.678 56.400 0.054 0.000 0.799 48 E CB 0.065 29.819 29.700 0.090 0.000 0.752 48 E HN 0.300 nan 8.360 nan 0.000 0.449 49 K N 0.324 120.741 120.400 0.027 0.000 2.074 49 K HA -0.179 4.142 4.320 0.001 0.000 0.209 49 K C 0.972 177.579 176.600 0.013 0.000 1.048 49 K CA 1.929 58.227 56.287 0.019 0.000 0.926 49 K CB 0.012 32.521 32.500 0.016 0.000 0.713 49 K HN 0.081 nan 8.250 nan 0.000 0.444 50 D N -0.671 119.735 120.400 0.010 0.000 2.324 50 D HA 0.071 4.712 4.640 0.001 0.000 0.235 50 D C 0.763 177.068 176.300 0.007 0.000 1.095 50 D CA 0.891 54.895 54.000 0.006 0.000 0.871 50 D CB 0.408 41.208 40.800 0.001 0.000 0.906 50 D HN 0.537 nan 8.370 nan 0.000 0.522 51 G N 1.547 110.354 108.800 0.011 0.000 2.168 51 G HA2 -0.334 3.627 3.960 0.001 0.000 0.257 51 G HA3 -0.334 3.627 3.960 0.001 0.000 0.257 51 G C 1.267 176.173 174.900 0.011 0.000 0.997 51 G CA 0.258 45.365 45.100 0.012 0.000 0.708 51 G HN 0.236 nan 8.290 nan 0.000 0.520 52 K N -0.350 120.056 120.400 0.009 0.000 2.361 52 K HA 0.321 4.642 4.320 0.001 0.000 0.196 52 K C 1.480 178.086 176.600 0.011 0.000 1.039 52 K CA 1.224 57.513 56.287 0.004 0.000 1.001 52 K CB 0.285 32.779 32.500 -0.009 0.000 0.795 52 K HN 0.924 nan 8.250 nan 0.000 0.495 53 I N -2.350 118.237 120.570 0.028 0.000 3.095 53 I HA 0.380 4.550 4.170 0.001 0.000 0.310 53 I C -0.705 175.453 176.117 0.067 0.000 1.196 53 I CA -1.044 60.288 61.300 0.054 0.000 0.985 53 I CB 2.378 40.426 38.000 0.081 0.000 1.250 53 I HN -0.162 nan 8.210 nan 0.000 0.446 54 T N 0.213 114.808 114.554 0.068 0.000 2.925 54 T HA 0.500 4.851 4.350 0.001 0.000 0.285 54 T C -0.619 174.101 174.700 0.034 0.000 1.021 54 T CA -0.818 61.307 62.100 0.041 0.000 1.042 54 T CB 1.986 70.857 68.868 0.006 0.000 1.037 54 T HN 0.828 nan 8.240 nan 0.000 0.481 55 K N 1.119 121.496 120.400 -0.039 0.000 2.323 55 K HA 0.345 4.665 4.320 0.001 0.000 0.259 55 K C -0.939 175.534 176.600 -0.212 0.000 0.947 55 K CA -0.502 55.645 56.287 -0.234 0.000 0.819 55 K CB 1.498 33.908 32.500 -0.150 0.000 1.109 55 K HN 0.862 nan 8.250 nan 0.000 0.429 56 E N 4.015 124.045 120.200 -0.283 0.000 2.176 56 E HA 0.238 4.589 4.350 0.001 0.000 0.267 56 E C -1.406 175.071 176.600 -0.204 0.000 0.893 56 E CA -0.840 55.450 56.400 -0.183 0.000 0.761 56 E CB 1.699 31.317 29.700 -0.138 0.000 1.133 56 E HN 0.294 nan 8.360 nan 0.000 0.409 57 V N 5.395 125.226 119.914 -0.139 0.000 2.333 57 V HA 0.184 4.304 4.120 0.001 0.000 0.274 57 V C -0.178 175.866 176.094 -0.083 0.000 1.028 57 V CA -0.693 61.535 62.300 -0.119 0.000 0.851 57 V CB 1.259 33.029 31.823 -0.088 0.000 1.000 57 V HN 0.511 nan 8.190 nan 0.000 0.456 58 V N 7.178 127.044 119.914 -0.080 0.000 2.406 58 V HA 0.418 4.538 4.120 0.001 0.000 0.272 58 V C 0.141 176.217 176.094 -0.031 0.000 1.043 58 V CA -0.250 62.020 62.300 -0.049 0.000 0.915 58 V CB 1.229 33.027 31.823 -0.041 0.000 0.988 58 V HN 0.630 nan 8.190 nan 0.000 0.466 59 I N 5.217 125.773 120.570 -0.022 0.000 2.359 59 I HA 0.476 4.647 4.170 0.001 0.000 0.294 59 I C -0.005 176.110 176.117 -0.003 0.000 0.987 59 I CA -0.253 61.039 61.300 -0.012 0.000 1.225 59 I CB 1.442 39.434 38.000 -0.013 0.000 1.366 59 I HN 0.613 nan 8.210 nan 0.000 0.466 60 Q N 4.150 123.953 119.800 0.004 0.000 2.359 60 Q HA 0.298 4.639 4.340 0.001 0.000 0.274 60 Q C -1.519 174.486 176.000 0.009 0.000 1.074 60 Q CA -1.090 54.718 55.803 0.009 0.000 0.810 60 Q CB 2.668 31.417 28.738 0.017 0.000 1.342 60 Q HN 0.440 nan 8.270 nan 0.000 0.427 61 D N 0.932 121.337 120.400 0.008 0.000 2.487 61 D HA 0.121 4.761 4.640 0.001 0.000 0.243 61 D C 1.066 177.372 176.300 0.009 0.000 1.154 61 D CA 1.619 55.623 54.000 0.007 0.000 0.876 61 D CB 0.706 41.509 40.800 0.005 0.000 1.161 61 D HN 0.850 nan 8.370 nan 0.000 0.478 62 G N 2.724 111.529 108.800 0.009 0.000 2.168 62 G HA2 -0.323 3.638 3.960 0.001 0.000 0.257 62 G HA3 -0.323 3.638 3.960 0.001 0.000 0.257 62 G C 0.275 175.183 174.900 0.015 0.000 0.997 62 G CA 0.281 45.387 45.100 0.010 0.000 0.708 62 G HN 0.567 nan 8.290 nan 0.000 0.520 63 R N -0.471 120.041 120.500 0.020 0.000 2.837 63 R HA 0.572 4.912 4.340 0.001 0.000 0.271 63 R C -2.698 173.625 176.300 0.038 0.000 0.993 63 R CA -2.019 54.101 56.100 0.032 0.000 0.931 63 R CB 1.190 31.514 30.300 0.041 0.000 1.206 63 R HN 0.055 nan 8.270 nan 0.000 0.474 64 P HA 0.046 nan 4.420 nan 0.000 0.269 64 P C -0.892 176.442 177.300 0.056 0.000 1.215 64 P CA -0.379 62.757 63.100 0.061 0.000 0.780 64 P CB 0.394 32.156 31.700 0.104 0.000 0.898 65 N N 1.477 120.190 118.700 0.022 0.000 2.353 65 N HA -0.010 4.731 4.740 0.001 0.000 0.248 65 N C 0.106 175.599 175.510 -0.029 0.000 1.240 65 N CA 0.511 53.555 53.050 -0.009 0.000 0.862 65 N CB 0.126 38.595 38.487 -0.030 0.000 1.086 65 N HN 0.390 nan 8.380 nan 0.000 0.453 66 K N 1.859 122.226 120.400 -0.056 0.000 2.274 66 K HA 0.265 4.586 4.320 0.001 0.000 0.262 66 K C -1.076 175.417 176.600 -0.179 0.000 0.961 66 K CA -0.688 55.520 56.287 -0.133 0.000 0.833 66 K CB 0.591 33.069 32.500 -0.037 0.000 1.102 66 K HN 0.397 nan 8.250 nan 0.000 0.436 67 N N 5.110 123.658 118.700 -0.254 0.000 2.422 67 N HA 0.286 5.027 4.740 0.001 0.000 0.266 67 N C -0.752 174.536 175.510 -0.370 0.000 1.007 67 N CA -0.336 52.527 53.050 -0.312 0.000 0.941 67 N CB 0.992 39.323 38.487 -0.261 0.000 1.115 67 N HN 0.449 nan 8.380 nan 0.000 0.492 68 I N 3.041 123.358 120.570 -0.422 0.000 2.378 68 I HA 0.323 4.493 4.170 0.001 0.000 0.291 68 I C -0.452 175.414 176.117 -0.419 0.000 0.992 68 I CA -0.612 60.519 61.300 -0.281 0.000 1.154 68 I CB 0.383 38.302 38.000 -0.135 0.000 1.315 68 I HN 0.314 nan 8.210 nan 0.000 0.448 69 Y N 3.881 124.168 120.300 -0.023 0.000 2.409 69 Y HA 0.735 5.289 4.550 0.006 0.000 0.339 69 Y C 0.349 176.240 175.900 -0.015 0.000 1.033 69 Y CA -0.829 57.260 58.100 -0.019 0.000 1.094 69 Y CB 2.113 40.559 38.460 -0.023 0.000 1.210 69 Y HN 0.657 nan 8.280 nan 0.000 0.456 70 A N 3.397 126.292 122.820 0.124 0.000 2.422 70 A HA 0.602 4.923 4.320 0.001 0.000 0.302 70 A C -1.228 176.390 177.584 0.058 0.000 1.041 70 A CA -0.778 51.299 52.037 0.068 0.000 0.708 70 A CB 1.039 20.057 19.000 0.030 0.000 1.257 70 A HN 0.859 nan 8.150 nan 0.000 0.414 71 I N 2.249 122.841 120.570 0.038 0.000 2.634 71 I HA 0.327 4.497 4.170 0.001 0.000 0.284 71 I C 1.040 177.168 176.117 0.018 0.000 1.124 71 I CA 0.401 61.714 61.300 0.023 0.000 1.417 71 I CB 1.247 39.253 38.000 0.010 0.000 1.396 71 I HN 0.872 nan 8.210 nan 0.000 0.571 72 T N 2.668 117.230 114.554 0.014 0.000 2.923 72 T HA 0.300 4.651 4.350 0.001 0.000 0.281 72 T C 0.971 175.675 174.700 0.007 0.000 0.995 72 T CA -0.711 61.396 62.100 0.011 0.000 0.985 72 T CB 1.378 70.253 68.868 0.011 0.000 1.114 72 T HN 0.564 nan 8.240 nan 0.000 0.548 73 E N 0.885 121.089 120.200 0.006 0.000 2.070 73 E HA -0.159 4.192 4.350 0.001 0.000 0.197 73 E C 2.505 179.108 176.600 0.005 0.000 1.004 73 E CA 1.954 58.356 56.400 0.005 0.000 0.805 73 E CB -0.768 28.934 29.700 0.004 0.000 0.744 73 E HN 0.841 nan 8.360 nan 0.000 0.451 74 S N -0.151 115.552 115.700 0.005 0.000 2.402 74 S HA -0.059 4.411 4.470 0.001 0.000 0.229 74 S C 2.193 176.795 174.600 0.004 0.000 1.021 74 S CA 1.156 59.360 58.200 0.005 0.000 0.974 74 S CB -0.629 62.575 63.200 0.005 0.000 0.800 74 S HN 0.279 nan 8.310 nan 0.000 0.484 75 G N 1.849 110.651 108.800 0.003 0.000 2.402 75 G HA2 -0.114 3.846 3.960 0.001 0.000 0.216 75 G HA3 -0.114 3.846 3.960 0.001 0.000 0.216 75 G C 1.541 176.440 174.900 -0.000 0.000 1.162 75 G CA 0.671 45.770 45.100 -0.002 0.000 0.777 75 G HN 0.559 nan 8.290 nan 0.000 0.539 76 K N 0.110 120.511 120.400 0.003 0.000 2.097 76 K HA -0.018 4.303 4.320 0.001 0.000 0.206 76 K C 2.441 179.046 176.600 0.008 0.000 1.049 76 K CA 1.114 57.404 56.287 0.004 0.000 0.933 76 K CB -0.089 32.413 32.500 0.003 0.000 0.717 76 K HN 0.195 nan 8.250 nan 0.000 0.442 77 K N 1.139 121.544 120.400 0.009 0.000 2.057 77 K HA -0.206 4.114 4.320 0.001 0.000 0.206 77 K C 2.070 178.682 176.600 0.020 0.000 1.050 77 K CA 1.528 57.822 56.287 0.012 0.000 0.935 77 K CB 0.102 32.608 32.500 0.009 0.000 0.715 77 K HN 0.095 nan 8.250 nan 0.000 0.439 78 E N 0.372 120.584 120.200 0.019 0.000 2.077 78 E HA -0.206 4.145 4.350 0.001 0.000 0.193 78 E C 1.909 178.541 176.600 0.054 0.000 0.989 78 E CA 0.943 57.361 56.400 0.030 0.000 0.800 78 E CB -0.060 29.647 29.700 0.012 0.000 0.746 78 E HN 0.182 nan 8.360 nan 0.000 0.452 79 L N 0.633 121.877 121.223 0.036 0.000 2.017 79 L HA -0.057 4.283 4.340 0.001 0.000 0.208 79 L C 2.242 179.162 176.870 0.084 0.000 1.073 79 L CA 2.221 57.095 54.840 0.056 0.000 0.745 79 L CB -0.905 41.164 42.059 0.018 0.000 0.894 79 L HN 0.203 nan 8.230 nan 0.000 0.432 80 A N -1.297 121.550 122.820 0.045 0.000 1.883 80 A HA -0.228 4.093 4.320 0.001 0.000 0.217 80 A C 2.388 179.991 177.584 0.032 0.000 1.186 80 A CA 2.220 54.275 52.037 0.030 0.000 0.624 80 A CB -1.070 17.939 19.000 0.014 0.000 0.822 80 A HN 0.554 nan 8.150 nan 0.000 0.444 81 S N -1.821 113.905 115.700 0.043 0.000 2.368 81 S HA -0.165 4.305 4.470 0.001 0.000 0.225 81 S C 1.838 176.461 174.600 0.039 0.000 1.030 81 S CA 1.459 59.678 58.200 0.033 0.000 0.999 81 S CB -0.584 62.640 63.200 0.041 0.000 0.844 81 S HN 0.680 nan 8.310 nan 0.000 0.459 82 Y N 2.261 122.549 120.300 -0.020 0.000 2.128 82 Y HA -0.080 4.465 4.550 -0.008 0.000 0.284 82 Y C 1.844 177.729 175.900 -0.026 0.000 1.154 82 Y CA 1.361 59.449 58.100 -0.021 0.000 1.149 82 Y CB -0.398 38.048 38.460 -0.023 0.000 0.976 82 Y HN 0.139 nan 8.280 nan 0.000 0.505 83 L N -0.037 121.192 121.223 0.010 0.000 2.362 83 L HA -0.187 4.154 4.340 0.001 0.000 0.219 83 L C 1.986 178.782 176.870 -0.123 0.000 1.134 83 L CA 1.076 55.875 54.840 -0.068 0.000 0.807 83 L CB -0.429 41.637 42.059 0.012 0.000 0.927 83 L HN 0.372 nan 8.230 nan 0.000 0.447 84 Q N -0.533 119.203 119.800 -0.106 0.000 2.402 84 Q HA 0.019 4.359 4.340 0.001 0.000 0.206 84 Q C 1.167 177.089 176.000 -0.129 0.000 0.919 84 Q CA 0.142 55.888 55.803 -0.095 0.000 0.923 84 Q CB 0.365 29.070 28.738 -0.056 0.000 1.048 84 Q HN 0.505 nan 8.270 nan 0.000 0.515 85 S N 0.762 116.341 115.700 -0.202 0.000 2.589 85 S HA 0.025 4.496 4.470 0.001 0.000 0.265 85 S C -0.033 174.445 174.600 -0.202 0.000 1.342 85 S CA -0.805 57.270 58.200 -0.207 0.000 1.005 85 S CB 0.682 63.715 63.200 -0.279 0.000 0.909 85 S HN -0.013 nan 8.310 nan 0.000 0.555 86 D N 0.979 121.294 120.400 -0.142 0.000 2.443 86 D HA 0.195 4.836 4.640 0.001 0.000 0.239 86 D C -0.021 176.197 176.300 -0.137 0.000 1.136 86 D CA -0.188 53.744 54.000 -0.113 0.000 0.879 86 D CB 0.590 41.348 40.800 -0.070 0.000 1.195 86 D HN 0.399 nan 8.370 nan 0.000 0.443 87 V N 3.843 123.690 119.914 -0.112 0.000 2.585 87 V HA -0.040 4.081 4.120 0.001 0.000 0.296 87 V C 0.946 177.010 176.094 -0.051 0.000 1.035 87 V CA -0.206 62.036 62.300 -0.097 0.000 1.084 87 V CB 0.142 31.922 31.823 -0.073 0.000 0.953 87 V HN 0.404 nan 8.190 nan 0.000 0.483 88 N N 3.002 121.688 118.700 -0.023 0.000 2.483 88 N HA 0.170 4.911 4.740 0.001 0.000 0.269 88 N C -0.420 175.107 175.510 0.028 0.000 1.209 88 N CA -0.614 52.447 53.050 0.018 0.000 0.969 88 N CB 0.630 39.154 38.487 0.062 0.000 1.173 88 N HN 0.597 nan 8.380 nan 0.000 0.475 89 D N 0.602 121.022 120.400 0.034 0.000 2.423 89 D HA -0.024 4.617 4.640 0.001 0.000 0.238 89 D C 0.627 176.962 176.300 0.058 0.000 1.142 89 D CA 0.206 54.230 54.000 0.040 0.000 0.884 89 D CB 0.539 41.363 40.800 0.041 0.000 1.199 89 D HN 0.473 nan 8.370 nan 0.000 0.438 90 E N 0.686 120.925 120.200 0.064 0.000 2.398 90 E HA 0.222 4.573 4.350 0.001 0.000 0.263 90 E C -0.452 176.211 176.600 0.105 0.000 1.046 90 E CA -0.322 56.130 56.400 0.086 0.000 0.908 90 E CB 0.634 30.387 29.700 0.088 0.000 0.963 90 E HN 0.345 nan 8.360 nan 0.000 0.431 91 I N 2.894 123.531 120.570 0.112 0.000 2.336 91 I HA 0.343 4.514 4.170 0.001 0.000 0.292 91 I C -0.912 175.325 176.117 0.200 0.000 0.991 91 I CA -0.786 60.580 61.300 0.111 0.000 1.227 91 I CB 0.740 38.770 38.000 0.050 0.000 1.366 91 I HN 0.506 nan 8.210 nan 0.000 0.466 92 F N 6.933 126.893 119.950 0.017 0.000 2.653 92 F HA 0.488 5.010 4.527 -0.008 0.000 0.327 92 F C -1.359 174.456 175.800 0.025 0.000 1.195 92 F CA -0.735 57.282 58.000 0.028 0.000 0.993 92 F CB 1.255 40.283 39.000 0.046 0.000 1.259 92 F HN 0.269 nan 8.300 nan 0.000 0.478 93 K N 4.345 124.418 120.400 -0.545 0.000 2.579 93 K HA 0.415 4.735 4.320 0.001 0.000 0.250 93 K C -1.071 175.185 176.600 -0.574 0.000 0.952 93 K CA -0.816 55.182 56.287 -0.481 0.000 0.857 93 K CB 2.008 34.384 32.500 -0.207 0.000 1.123 93 K HN 0.439 nan 8.250 nan 0.000 0.433 94 S N 2.000 117.334 115.700 -0.610 0.000 2.448 94 S HA 0.067 4.538 4.470 0.001 0.000 0.320 94 S C 0.397 174.944 174.600 -0.089 0.000 1.071 94 S CA -0.554 57.452 58.200 -0.323 0.000 1.113 94 S CB 0.826 63.886 63.200 -0.233 0.000 0.972 94 S HN 0.616 nan 8.310 nan 0.000 0.465 95 D N 3.860 124.250 120.400 -0.016 0.000 2.144 95 D HA -0.122 4.519 4.640 0.001 0.000 0.200 95 D C 1.419 177.775 176.300 0.092 0.000 0.978 95 D CA 1.078 55.098 54.000 0.033 0.000 0.833 95 D CB -0.194 40.628 40.800 0.037 0.000 0.961 95 D HN 0.669 nan 8.370 nan 0.000 0.470 96 F N 0.971 120.928 119.950 0.012 0.000 2.091 96 F HA -0.170 4.354 4.527 -0.004 0.000 0.299 96 F C 1.996 177.834 175.800 0.063 0.000 1.103 96 F CA 1.441 59.466 58.000 0.041 0.000 1.228 96 F CB -0.440 38.589 39.000 0.048 0.000 0.984 96 F HN -0.026 nan 8.300 nan 0.000 0.477 97 L N -0.290 120.896 121.223 -0.062 0.000 2.056 97 L HA -0.243 4.097 4.340 0.001 0.000 0.207 97 L C 2.694 179.516 176.870 -0.081 0.000 1.078 97 L CA 1.323 56.075 54.840 -0.146 0.000 0.749 97 L CB -0.734 41.364 42.059 0.064 0.000 0.901 97 L HN 0.323 nan 8.230 nan 0.000 0.433 98 M N -0.036 119.569 119.600 0.008 0.000 2.108 98 M HA -0.208 4.272 4.480 0.001 0.000 0.261 98 M C 2.444 178.866 176.300 0.203 0.000 1.066 98 M CA 1.832 57.227 55.300 0.159 0.000 1.107 98 M CB -0.593 32.097 32.600 0.150 0.000 1.356 98 M HN 0.182 nan 8.290 nan 0.000 0.406 99 R N 0.354 120.881 120.500 0.045 0.000 2.091 99 R HA -0.104 4.236 4.340 0.001 0.000 0.238 99 R C 2.195 178.476 176.300 -0.031 0.000 1.136 99 R CA 1.221 57.335 56.100 0.024 0.000 0.959 99 R CB -1.562 28.723 30.300 -0.026 0.000 0.856 99 R HN 0.362 nan 8.270 nan 0.000 0.437 100 L N -0.390 120.726 121.223 -0.178 0.000 2.109 100 L HA -0.037 4.303 4.340 0.001 0.000 0.207 100 L C 2.223 179.022 176.870 -0.119 0.000 1.086 100 L CA 1.196 55.925 54.840 -0.184 0.000 0.760 100 L CB -0.727 41.144 42.059 -0.313 0.000 0.910 100 L HN 0.010 nan 8.230 nan 0.000 0.437 101 F N -0.678 119.128 119.950 -0.239 0.000 2.134 101 F HA -0.219 4.313 4.527 0.008 0.000 0.299 101 F C 1.511 177.022 175.800 -0.481 0.000 1.097 101 F CA 1.430 59.191 58.000 -0.399 0.000 1.264 101 F CB -0.047 38.610 39.000 -0.572 0.000 1.001 101 F HN -0.002 nan 8.300 nan 0.000 0.479 102 F N -0.339 119.669 119.950 0.096 0.000 2.730 102 F HA 0.339 4.863 4.527 -0.004 0.000 0.295 102 F C 1.438 177.221 175.800 -0.028 0.000 1.143 102 F CA -0.000 58.020 58.000 0.034 0.000 1.367 102 F CB -0.006 39.050 39.000 0.094 0.000 0.970 102 F HN -0.068 nan 8.300 nan 0.000 0.514 103 G N -0.096 108.719 108.800 0.025 0.000 4.125 103 G HA2 0.010 3.970 3.960 0.001 0.000 0.301 103 G HA3 0.010 3.970 3.960 0.001 0.000 0.301 103 G C 0.968 175.852 174.900 -0.027 0.000 1.273 103 G CA -0.294 44.808 45.100 0.004 0.000 1.095 103 G HN 0.207 nan 8.290 nan 0.000 0.582 104 N N 1.174 119.859 118.700 -0.024 0.000 2.149 104 N HA -0.177 4.563 4.740 0.001 0.000 0.188 104 N C 2.381 177.880 175.510 -0.019 0.000 1.019 104 N CA 1.717 54.745 53.050 -0.037 0.000 0.857 104 N CB 0.048 38.518 38.487 -0.029 0.000 0.997 104 N HN 0.511 nan 8.380 nan 0.000 0.426 105 S N 0.797 116.496 115.700 -0.002 0.000 2.501 105 S HA 0.092 4.563 4.470 0.001 0.000 0.220 105 S C 0.986 175.586 174.600 0.000 0.000 0.997 105 S CA -0.262 57.938 58.200 0.001 0.000 0.919 105 S CB -0.385 62.819 63.200 0.008 0.000 0.778 105 S HN 0.139 nan 8.310 nan 0.000 0.523 106 L N 3.752 124.975 121.223 -0.001 0.000 2.640 106 L HA 0.040 4.381 4.340 0.001 0.000 0.280 106 L C 0.471 177.342 176.870 0.001 0.000 1.229 106 L CA -0.189 54.652 54.840 0.002 0.000 0.919 106 L CB -0.437 41.621 42.059 -0.001 0.000 1.168 106 L HN 0.493 nan 8.230 nan 0.000 0.496 107 N N 1.053 119.756 118.700 0.005 0.000 2.424 107 N HA 0.174 4.915 4.740 0.001 0.000 0.257 107 N C 0.858 176.373 175.510 0.008 0.000 1.250 107 N CA 0.105 53.158 53.050 0.005 0.000 0.946 107 N CB 0.362 38.853 38.487 0.006 0.000 1.175 107 N HN 0.539 nan 8.380 nan 0.000 0.477 108 D N -0.154 120.250 120.400 0.008 0.000 2.149 108 D HA -0.296 4.345 4.640 0.001 0.000 0.194 108 D C 1.298 177.608 176.300 0.017 0.000 1.001 108 D CA 2.069 56.076 54.000 0.011 0.000 0.849 108 D CB -0.901 39.904 40.800 0.009 0.000 0.939 108 D HN 0.829 nan 8.370 nan 0.000 0.449 109 D N 0.445 120.854 120.400 0.016 0.000 2.084 109 D HA -0.121 4.519 4.640 0.001 0.000 0.194 109 D C 1.538 177.853 176.300 0.026 0.000 0.990 109 D CA 1.625 55.637 54.000 0.019 0.000 0.826 109 D CB -0.374 40.435 40.800 0.015 0.000 0.971 109 D HN 0.317 nan 8.370 nan 0.000 0.453 110 D N -0.158 120.256 120.400 0.025 0.000 2.144 110 D HA -0.108 4.532 4.640 0.001 0.000 0.199 110 D C 2.080 178.405 176.300 0.043 0.000 0.984 110 D CA 0.311 54.330 54.000 0.031 0.000 0.834 110 D CB -0.293 40.522 40.800 0.025 0.000 0.955 110 D HN 0.253 nan 8.370 nan 0.000 0.465 111 L N 0.668 121.913 121.223 0.037 0.000 1.994 111 L HA -0.180 4.160 4.340 0.001 0.000 0.208 111 L C 2.328 179.242 176.870 0.074 0.000 1.071 111 L CA 1.595 56.463 54.840 0.047 0.000 0.745 111 L CB -0.284 41.791 42.059 0.027 0.000 0.892 111 L HN 0.068 nan 8.230 nan 0.000 0.431 112 E N -0.563 119.670 120.200 0.056 0.000 2.085 112 E HA -0.351 3.999 4.350 0.001 0.000 0.194 112 E C 2.076 178.715 176.600 0.065 0.000 0.994 112 E CA 1.702 58.136 56.400 0.058 0.000 0.801 112 E CB 0.023 29.745 29.700 0.038 0.000 0.743 112 E HN 0.420 nan 8.360 nan 0.000 0.453 113 Q N 0.643 120.479 119.800 0.059 0.000 2.050 113 Q HA -0.139 4.202 4.340 0.001 0.000 0.202 113 Q C 2.190 178.241 176.000 0.084 0.000 0.980 113 Q CA 1.632 57.469 55.803 0.056 0.000 0.840 113 Q CB -0.299 28.467 28.738 0.046 0.000 0.898 113 Q HN 0.405 nan 8.270 nan 0.000 0.424 114 L N -0.374 120.926 121.223 0.128 0.000 2.046 114 L HA -0.185 4.156 4.340 0.001 0.000 0.208 114 L C 2.376 179.416 176.870 0.284 0.000 1.077 114 L CA 1.151 56.126 54.840 0.224 0.000 0.747 114 L CB -0.496 41.720 42.059 0.261 0.000 0.896 114 L HN 0.300 nan 8.230 nan 0.000 0.432 115 I N -0.623 120.106 120.570 0.265 0.000 2.179 115 I HA -0.275 3.895 4.170 0.001 0.000 0.242 115 I C 2.786 178.914 176.117 0.018 0.000 1.088 115 I CA 1.227 62.643 61.300 0.195 0.000 1.357 115 I CB -0.326 37.785 38.000 0.185 0.000 1.051 115 I HN 0.195 nan 8.210 nan 0.000 0.409 116 R N 0.710 121.229 120.500 0.031 0.000 2.081 116 R HA -0.176 4.165 4.340 0.001 0.000 0.235 116 R C 2.151 178.431 176.300 -0.034 0.000 1.131 116 R CA 1.470 57.568 56.100 -0.004 0.000 0.960 116 R CB -0.325 29.981 30.300 0.010 0.000 0.856 116 R HN 0.487 nan 8.270 nan 0.000 0.436 117 E N 0.241 120.428 120.200 -0.022 0.000 2.106 117 E HA -0.220 4.131 4.350 0.001 0.000 0.192 117 E C 1.883 178.418 176.600 -0.109 0.000 0.984 117 E CA 1.070 57.446 56.400 -0.040 0.000 0.806 117 E CB 0.038 29.738 29.700 0.001 0.000 0.750 117 E HN 0.262 nan 8.360 nan 0.000 0.458 118 E N 1.295 121.365 120.200 -0.216 0.000 2.106 118 E HA -0.138 4.212 4.350 0.001 0.000 0.192 118 E C 1.866 178.299 176.600 -0.278 0.000 0.984 118 E CA 0.804 56.959 56.400 -0.408 0.000 0.806 118 E CB -0.152 28.871 29.700 -1.129 0.000 0.750 118 E HN 0.210 nan 8.360 nan 0.000 0.458 119 I N 0.826 121.275 120.570 -0.202 0.000 2.208 119 I HA -0.283 3.888 4.170 0.001 0.000 0.245 119 I C 2.359 178.416 176.117 -0.099 0.000 1.097 119 I CA 1.549 62.777 61.300 -0.120 0.000 1.363 119 I CB -0.320 37.637 38.000 -0.071 0.000 1.051 119 I HN 0.224 nan 8.210 nan 0.000 0.413 120 E N 0.517 120.663 120.200 -0.090 0.000 2.077 120 E HA -0.218 4.133 4.350 0.001 0.000 0.193 120 E C 2.372 178.917 176.600 -0.092 0.000 0.989 120 E CA 1.009 57.364 56.400 -0.075 0.000 0.800 120 E CB -0.070 29.596 29.700 -0.056 0.000 0.746 120 E HN 0.435 nan 8.360 nan 0.000 0.452 121 R N 0.859 121.295 120.500 -0.106 0.000 2.091 121 R HA -0.142 4.198 4.340 0.001 0.000 0.238 121 R C 2.317 178.520 176.300 -0.161 0.000 1.136 121 R CA 1.364 57.395 56.100 -0.115 0.000 0.959 121 R CB -0.099 30.137 30.300 -0.106 0.000 0.856 121 R HN 0.055 nan 8.270 nan 0.000 0.437 122 K N 0.447 120.750 120.400 -0.162 0.000 2.097 122 K HA -0.134 4.187 4.320 0.001 0.000 0.205 122 K C 1.987 178.468 176.600 -0.199 0.000 1.050 122 K CA 1.244 57.410 56.287 -0.202 0.000 0.938 122 K CB -0.001 32.439 32.500 -0.100 0.000 0.718 122 K HN 0.249 nan 8.250 nan 0.000 0.442 123 E N 0.784 120.909 120.200 -0.125 0.000 2.085 123 E HA -0.244 4.106 4.350 0.001 0.000 0.194 123 E C 1.996 178.527 176.600 -0.115 0.000 0.994 123 E CA 1.308 57.651 56.400 -0.095 0.000 0.801 123 E CB 0.045 29.706 29.700 -0.066 0.000 0.743 123 E HN 0.191 nan 8.360 nan 0.000 0.453 124 E N 1.350 121.475 120.200 -0.126 0.000 2.077 124 E HA -0.177 4.174 4.350 0.001 0.000 0.193 124 E C 1.629 178.133 176.600 -0.160 0.000 0.989 124 E CA 1.485 57.814 56.400 -0.117 0.000 0.800 124 E CB 0.058 29.700 29.700 -0.097 0.000 0.746 124 E HN 0.093 nan 8.360 nan 0.000 0.452 125 K N -0.108 120.126 120.400 -0.277 0.000 2.097 125 K HA -0.084 4.236 4.320 0.001 0.000 0.206 125 K C 2.297 178.700 176.600 -0.328 0.000 1.049 125 K CA 1.429 57.471 56.287 -0.409 0.000 0.933 125 K CB -0.247 31.714 32.500 -0.899 0.000 0.717 125 K HN 0.214 nan 8.250 nan 0.000 0.442 126 I N 1.539 121.939 120.570 -0.284 0.000 2.163 126 I HA -0.320 3.850 4.170 0.001 0.000 0.243 126 I C 2.188 178.287 176.117 -0.031 0.000 1.085 126 I CA 1.482 62.756 61.300 -0.043 0.000 1.347 126 I CB -0.205 37.791 38.000 -0.006 0.000 1.044 126 I HN 0.118 nan 8.210 nan 0.000 0.408 127 K N 0.298 120.661 120.400 -0.062 0.000 2.032 127 K HA -0.237 4.084 4.320 0.001 0.000 0.209 127 K C 2.298 178.865 176.600 -0.055 0.000 1.048 127 K CA 1.546 57.802 56.287 -0.051 0.000 0.927 127 K CB -0.292 32.175 32.500 -0.055 0.000 0.712 127 K HN 0.213 nan 8.250 nan 0.000 0.441 128 R N 0.916 121.380 120.500 -0.061 0.000 2.081 128 R HA -0.146 4.194 4.340 0.001 0.000 0.235 128 R C 2.305 178.567 176.300 -0.064 0.000 1.131 128 R CA 1.186 57.251 56.100 -0.059 0.000 0.960 128 R CB -0.215 30.061 30.300 -0.040 0.000 0.856 128 R HN 0.113 nan 8.270 nan 0.000 0.436 129 L N 0.443 121.650 121.223 -0.026 0.000 2.072 129 L HA -0.021 4.320 4.340 0.001 0.000 0.205 129 L C 1.979 178.802 176.870 -0.079 0.000 1.079 129 L CA 1.785 56.594 54.840 -0.052 0.000 0.752 129 L CB -0.466 41.611 42.059 0.030 0.000 0.906 129 L HN 0.068 nan 8.230 nan 0.000 0.436 130 S N -0.062 115.615 115.700 -0.039 0.000 2.368 130 S HA -0.211 4.260 4.470 0.001 0.000 0.225 130 S C 2.110 176.669 174.600 -0.069 0.000 1.030 130 S CA 1.417 59.596 58.200 -0.036 0.000 0.999 130 S CB -0.618 62.571 63.200 -0.017 0.000 0.844 130 S HN 0.730 nan 8.310 nan 0.000 0.459 131 E N 2.420 122.564 120.200 -0.093 0.000 2.051 131 E HA -0.176 4.174 4.350 0.001 0.000 0.192 131 E C 1.763 178.239 176.600 -0.208 0.000 0.991 131 E CA 1.512 57.838 56.400 -0.122 0.000 0.799 131 E CB -0.993 28.639 29.700 -0.115 0.000 0.748 131 E HN 0.465 nan 8.360 nan 0.000 0.449 132 N N -0.052 118.464 118.700 -0.305 0.000 2.188 132 N HA -0.085 4.655 4.740 0.001 0.000 0.184 132 N C 1.907 177.127 175.510 -0.483 0.000 1.018 132 N CA 1.382 54.049 53.050 -0.638 0.000 0.858 132 N CB -0.296 37.664 38.487 -0.878 0.000 0.989 132 N HN 0.402 nan 8.380 nan 0.000 0.426 133 L N 2.016 123.161 121.223 -0.129 0.000 1.989 133 L HA -0.209 4.131 4.340 0.001 0.000 0.211 133 L C 2.372 179.287 176.870 0.075 0.000 1.071 133 L CA 2.603 57.500 54.840 0.095 0.000 0.749 133 L CB -1.136 40.957 42.059 0.058 0.000 0.890 133 L HN 0.291 nan 8.230 nan 0.000 0.431 134 E N -0.011 120.183 120.200 -0.009 0.000 2.072 134 E HA -0.180 4.170 4.350 0.001 0.000 0.191 134 E C 2.076 178.678 176.600 0.002 0.000 0.985 134 E CA 1.869 58.270 56.400 0.002 0.000 0.801 134 E CB -1.062 28.625 29.700 -0.022 0.000 0.750 134 E HN 0.703 nan 8.360 nan 0.000 0.452 135 I N -1.234 119.293 120.570 -0.072 0.000 2.142 135 I HA -0.239 3.931 4.170 0.001 0.000 0.240 135 I C 2.735 178.880 176.117 0.047 0.000 1.078 135 I CA 1.423 62.677 61.300 -0.078 0.000 1.343 135 I CB -0.298 37.570 38.000 -0.221 0.000 1.046 135 I HN 0.402 nan 8.210 nan 0.000 0.405 136 W N 1.546 122.858 121.300 0.021 0.000 2.358 136 W HA -0.190 4.468 4.660 -0.003 0.000 0.303 136 W C 2.688 179.219 176.519 0.020 0.000 1.208 136 W CA 1.148 58.509 57.345 0.026 0.000 1.274 136 W CB -0.868 28.613 29.460 0.035 0.000 1.138 136 W HN 0.140 nan 8.180 nan 0.000 0.515 137 K N 0.737 121.290 120.400 0.254 0.000 2.002 137 K HA -0.190 4.130 4.320 0.001 0.000 0.209 137 K C 2.064 178.726 176.600 0.103 0.000 1.048 137 K CA 1.890 58.265 56.287 0.147 0.000 0.930 137 K CB -0.251 32.313 32.500 0.107 0.000 0.714 137 K HN -0.136 nan 8.250 nan 0.000 0.438 138 K N 0.316 120.767 120.400 0.085 0.000 2.152 138 K HA -0.179 4.142 4.320 0.001 0.000 0.206 138 K C 2.004 178.644 176.600 0.067 0.000 1.048 138 K CA 1.496 57.818 56.287 0.059 0.000 0.933 138 K CB -0.025 32.498 32.500 0.039 0.000 0.721 138 K HN 0.080 nan 8.250 nan 0.000 0.447 139 K N -0.291 120.167 120.400 0.095 0.000 2.432 139 K HA -0.058 4.263 4.320 0.001 0.000 0.196 139 K C 0.587 177.239 176.600 0.086 0.000 1.038 139 K CA 0.794 57.139 56.287 0.097 0.000 0.986 139 K CB 0.260 32.844 32.500 0.140 0.000 0.782 139 K HN 0.295 nan 8.250 nan 0.000 0.485 140 G N 1.249 110.100 108.800 0.086 0.000 2.160 140 G HA2 -0.259 3.702 3.960 0.001 0.000 0.244 140 G HA3 -0.259 3.702 3.960 0.001 0.000 0.244 140 G C 0.144 175.075 174.900 0.052 0.000 1.022 140 G CA 0.585 45.721 45.100 0.060 0.000 0.741 140 G HN 0.551 nan 8.290 nan 0.000 0.508 141 E N -1.373 118.873 120.200 0.076 0.000 2.489 141 E HA 0.233 4.584 4.350 0.001 0.000 0.204 141 E C 0.793 177.348 176.600 -0.075 0.000 1.006 141 E CA -0.512 55.899 56.400 0.018 0.000 0.936 141 E CB 0.579 30.320 29.700 0.068 0.000 1.002 141 E HN 0.370 nan 8.360 nan 0.000 0.488 142 L N 2.849 124.067 121.223 -0.008 0.000 2.325 142 L HA 0.102 4.443 4.340 0.001 0.000 0.284 142 L C 0.369 177.208 176.870 -0.051 0.000 1.089 142 L CA 0.115 54.927 54.840 -0.047 0.000 0.836 142 L CB 0.375 42.483 42.059 0.081 0.000 1.184 142 L HN -0.052 nan 8.230 nan 0.000 0.444 143 T N 2.657 117.153 114.554 -0.097 0.000 2.849 143 T HA 0.407 4.758 4.350 0.001 0.000 0.284 143 T C -1.755 172.919 174.700 -0.044 0.000 1.004 143 T CA -1.436 60.624 62.100 -0.067 0.000 1.021 143 T CB 0.907 69.724 68.868 -0.084 0.000 1.013 143 T HN 0.465 nan 8.240 nan 0.000 0.527 144 P HA -0.085 nan 4.420 nan 0.000 0.215 144 P C 1.859 179.144 177.300 -0.025 0.000 1.153 144 P CA 1.591 64.679 63.100 -0.019 0.000 0.853 144 P CB -0.314 31.375 31.700 -0.018 0.000 0.788 145 T N -3.070 111.458 114.554 -0.043 0.000 2.857 145 T HA -0.152 4.199 4.350 0.001 0.000 0.266 145 T C 1.899 176.564 174.700 -0.057 0.000 1.048 145 T CA 0.959 63.026 62.100 -0.054 0.000 1.139 145 T CB -1.068 67.756 68.868 -0.073 0.000 0.874 145 T HN 0.159 nan 8.240 nan 0.000 0.455 146 Q N 0.891 120.650 119.800 -0.069 0.000 2.135 146 Q HA -0.134 4.206 4.340 0.001 0.000 0.204 146 Q C 2.410 178.420 176.000 0.017 0.000 0.981 146 Q CA 1.759 57.529 55.803 -0.055 0.000 0.856 146 Q CB -0.208 28.442 28.738 -0.147 0.000 0.902 146 Q HN 0.738 nan 8.270 nan 0.000 0.425 147 E N 0.762 120.970 120.200 0.013 0.000 2.077 147 E HA -0.196 4.155 4.350 0.001 0.000 0.193 147 E C 1.862 178.495 176.600 0.054 0.000 0.989 147 E CA 0.865 57.292 56.400 0.045 0.000 0.800 147 E CB -0.043 29.679 29.700 0.036 0.000 0.746 147 E HN 0.336 nan 8.360 nan 0.000 0.452 148 I N 1.108 121.700 120.570 0.036 0.000 2.151 148 I HA -0.326 3.844 4.170 0.001 0.000 0.243 148 I C 2.830 178.999 176.117 0.086 0.000 1.080 148 I CA 1.819 63.149 61.300 0.051 0.000 1.339 148 I CB -0.904 37.108 38.000 0.020 0.000 1.039 148 I HN 0.349 nan 8.210 nan 0.000 0.409 149 T N -0.348 114.241 114.554 0.059 0.000 2.788 149 T HA -0.140 4.210 4.350 0.001 0.000 0.268 149 T C 1.801 176.664 174.700 0.273 0.000 1.044 149 T CA 1.196 63.359 62.100 0.105 0.000 1.139 149 T CB -0.657 68.248 68.868 0.061 0.000 0.867 149 T HN 0.304 nan 8.240 nan 0.000 0.454 150 I N 0.900 121.570 120.570 0.168 0.000 2.202 150 I HA -0.093 4.077 4.170 0.001 0.000 0.242 150 I C 2.891 179.038 176.117 0.050 0.000 1.091 150 I CA 1.306 62.614 61.300 0.013 0.000 1.368 150 I CB -0.282 37.720 38.000 0.004 0.000 1.058 150 I HN 0.223 nan 8.210 nan 0.000 0.410 151 K N 0.063 120.513 120.400 0.082 0.000 2.063 151 K HA -0.260 4.061 4.320 0.001 0.000 0.208 151 K C 2.227 178.885 176.600 0.097 0.000 1.048 151 K CA 1.826 58.156 56.287 0.072 0.000 0.928 151 K CB -0.437 32.102 32.500 0.065 0.000 0.713 151 K HN 0.239 nan 8.250 nan 0.000 0.442 152 Y N 1.398 121.697 120.300 -0.002 0.000 2.114 152 Y HA -0.187 4.362 4.550 -0.001 0.000 0.284 152 Y C 2.320 178.183 175.900 -0.062 0.000 1.143 152 Y CA 1.744 59.833 58.100 -0.019 0.000 1.135 152 Y CB -0.888 37.576 38.460 0.006 0.000 0.980 152 Y HN 0.046 nan 8.280 nan 0.000 0.499 153 G N 0.346 109.321 108.800 0.293 0.000 2.446 153 G HA2 -0.265 3.695 3.960 0.001 0.000 0.217 153 G HA3 -0.265 3.695 3.960 0.001 0.000 0.217 153 G C 1.738 176.472 174.900 -0.277 0.000 1.168 153 G CA 1.352 46.457 45.100 0.010 0.000 0.771 153 G HN 0.461 nan 8.290 nan 0.000 0.551 154 L N 0.716 121.901 121.223 -0.063 0.000 2.046 154 L HA -0.055 4.286 4.340 0.001 0.000 0.208 154 L C 3.425 180.291 176.870 -0.006 0.000 1.077 154 L CA 1.015 55.869 54.840 0.024 0.000 0.747 154 L CB -0.427 41.663 42.059 0.050 0.000 0.896 154 L HN 0.307 nan 8.230 nan 0.000 0.432 155 A N -0.342 122.447 122.820 -0.052 0.000 1.877 155 A HA -0.302 4.018 4.320 0.001 0.000 0.216 155 A C 2.282 179.806 177.584 -0.101 0.000 1.186 155 A CA 1.980 53.973 52.037 -0.074 0.000 0.620 155 A CB -0.640 18.293 19.000 -0.113 0.000 0.822 155 A HN 0.504 nan 8.150 nan 0.000 0.443 156 Q N -1.745 117.944 119.800 -0.184 0.000 2.061 156 Q HA -0.233 4.108 4.340 0.001 0.000 0.204 156 Q C 1.873 177.846 176.000 -0.046 0.000 0.984 156 Q CA 2.100 57.792 55.803 -0.185 0.000 0.846 156 Q CB -0.315 28.262 28.738 -0.269 0.000 0.902 156 Q HN 0.709 nan 8.270 nan 0.000 0.421 157 Y N 0.595 120.908 120.300 0.020 0.000 2.200 157 Y HA -0.094 4.454 4.550 -0.003 0.000 0.290 157 Y C 2.141 178.042 175.900 0.002 0.000 1.137 157 Y CA 1.171 59.284 58.100 0.021 0.000 1.163 157 Y CB -0.226 38.253 38.460 0.032 0.000 0.988 157 Y HN 0.086 nan 8.280 nan 0.000 0.518 158 K N -0.054 120.440 120.400 0.158 0.000 2.103 158 K HA -0.106 4.214 4.320 0.001 0.000 0.204 158 K C 2.300 178.928 176.600 0.047 0.000 1.052 158 K CA 1.450 57.787 56.287 0.083 0.000 0.945 158 K CB -0.243 32.291 32.500 0.057 0.000 0.722 158 K HN 0.338 nan 8.250 nan 0.000 0.443 159 S N 0.615 116.332 115.700 0.027 0.000 2.383 159 S HA -0.147 4.324 4.470 0.001 0.000 0.227 159 S C 2.203 176.819 174.600 0.026 0.000 1.026 159 S CA 1.620 59.826 58.200 0.010 0.000 0.981 159 S CB -0.802 62.386 63.200 -0.020 0.000 0.818 159 S HN 0.396 nan 8.310 nan 0.000 0.472 160 T N 0.016 114.596 114.554 0.045 0.000 2.942 160 T HA 0.104 4.455 4.350 0.001 0.000 0.265 160 T C 1.725 176.456 174.700 0.052 0.000 1.062 160 T CA 1.090 63.227 62.100 0.063 0.000 1.139 160 T CB -0.406 68.517 68.868 0.092 0.000 0.883 160 T HN 0.504 nan 8.240 nan 0.000 0.468 161 K N 1.491 121.918 120.400 0.045 0.000 2.057 161 K HA -0.103 4.217 4.320 0.001 0.000 0.207 161 K C 2.488 179.100 176.600 0.019 0.000 1.049 161 K CA 1.346 57.643 56.287 0.018 0.000 0.931 161 K CB -0.185 32.326 32.500 0.018 0.000 0.714 161 K HN 0.380 nan 8.250 nan 0.000 0.440 162 K N 0.292 120.707 120.400 0.025 0.000 2.057 162 K HA -0.125 4.196 4.320 0.001 0.000 0.207 162 K C 1.868 178.485 176.600 0.027 0.000 1.049 162 K CA 1.487 57.787 56.287 0.022 0.000 0.931 162 K CB -0.022 32.489 32.500 0.018 0.000 0.714 162 K HN 0.020 nan 8.250 nan 0.000 0.440 163 V N 1.811 121.747 119.914 0.037 0.000 2.287 163 V HA -0.281 3.839 4.120 0.001 0.000 0.248 163 V C 2.293 178.421 176.094 0.057 0.000 1.053 163 V CA 1.763 64.092 62.300 0.048 0.000 1.027 163 V CB -0.362 31.499 31.823 0.064 0.000 0.646 163 V HN 0.344 nan 8.190 nan 0.000 0.447 164 L N -0.585 120.674 121.223 0.060 0.000 2.093 164 L HA -0.167 4.173 4.340 0.001 0.000 0.208 164 L C 2.540 179.435 176.870 0.042 0.000 1.085 164 L CA 1.573 56.452 54.840 0.065 0.000 0.755 164 L CB -0.679 41.404 42.059 0.038 0.000 0.904 164 L HN 0.386 nan 8.230 nan 0.000 0.435 165 E N 0.301 120.517 120.200 0.025 0.000 2.077 165 E HA -0.233 4.117 4.350 0.001 0.000 0.193 165 E C 2.050 178.663 176.600 0.022 0.000 0.989 165 E CA 1.254 57.665 56.400 0.018 0.000 0.800 165 E CB -0.043 29.664 29.700 0.011 0.000 0.746 165 E HN 0.517 nan 8.360 nan 0.000 0.452 166 E N 0.463 120.678 120.200 0.024 0.000 2.150 166 E HA -0.212 4.139 4.350 0.001 0.000 0.193 166 E C 1.978 178.593 176.600 0.026 0.000 0.985 166 E CA 0.918 57.331 56.400 0.022 0.000 0.814 166 E CB 0.058 29.771 29.700 0.022 0.000 0.752 166 E HN 0.121 nan 8.360 nan 0.000 0.466 167 E N 1.299 121.521 120.200 0.036 0.000 2.047 167 E HA -0.137 4.213 4.350 0.001 0.000 0.191 167 E C 1.901 178.521 176.600 0.034 0.000 0.987 167 E CA 0.978 57.402 56.400 0.040 0.000 0.799 167 E CB -0.223 29.513 29.700 0.060 0.000 0.752 167 E HN 0.195 nan 8.360 nan 0.000 0.449 168 L N -0.014 121.230 121.223 0.035 0.000 2.191 168 L HA -0.109 4.231 4.340 0.001 0.000 0.212 168 L C 2.462 179.345 176.870 0.020 0.000 1.103 168 L CA 0.958 55.816 54.840 0.029 0.000 0.769 168 L CB -0.544 41.531 42.059 0.027 0.000 0.908 168 L HN 0.236 nan 8.230 nan 0.000 0.438 169 A N 0.513 123.343 122.820 0.018 0.000 1.898 169 A HA -0.065 4.255 4.320 0.001 0.000 0.216 169 A C 1.883 179.474 177.584 0.012 0.000 1.181 169 A CA 1.491 53.536 52.037 0.013 0.000 0.620 169 A CB -0.658 18.349 19.000 0.012 0.000 0.819 169 A HN 0.300 nan 8.150 nan 0.000 0.442 170 K N 0.000 120.408 120.400 0.014 0.000 2.780 170 K HA 0.000 4.321 4.320 0.001 0.000 0.191 170 K CA 0.000 56.294 56.287 0.011 0.000 0.838 170 K CB 0.000 32.508 32.500 0.012 0.000 1.064 170 K HN 0.000 nan 8.250 nan 0.000 0.543