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_A 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 0.000 176.399 176.300 0.166 0.000 1.140 1 M CA 0.000 55.423 55.300 0.205 0.000 0.988 1 M CB 0.000 32.737 32.600 0.228 0.000 1.302 2 Q N 1.873 121.731 119.800 0.097 0.000 2.248 2 Q HA 0.717 5.024 4.340 -0.056 0.000 0.263 2 Q C 0.746 176.755 176.000 0.015 0.000 1.007 2 Q CA -0.048 55.794 55.803 0.065 0.000 0.877 2 Q CB 1.378 30.119 28.738 0.007 0.000 1.315 2 Q HN 1.097 nan 8.270 nan 0.000 0.454 3 G N 0.395 109.215 108.800 0.032 0.000 2.442 3 G HA2 -0.290 3.637 3.960 -0.056 0.000 0.219 3 G HA3 -0.290 3.637 3.960 -0.056 0.000 0.219 3 G C 1.480 176.247 174.900 -0.221 0.000 1.141 3 G CA 1.407 46.426 45.100 -0.136 0.000 0.763 3 G HN 0.925 nan 8.290 nan 0.000 0.554 4 K N 0.559 120.865 120.400 -0.156 0.000 2.103 4 K HA -0.083 4.203 4.320 -0.056 0.000 0.207 4 K C 1.683 178.145 176.600 -0.229 0.000 1.048 4 K CA 1.850 58.036 56.287 -0.168 0.000 0.930 4 K CB -0.227 32.204 32.500 -0.116 0.000 0.716 4 K HN 0.194 nan 8.250 nan 0.000 0.444 5 D N 0.882 121.093 120.400 -0.315 0.000 2.137 5 D HA -0.091 4.515 4.640 -0.056 0.000 0.202 5 D C 2.021 178.106 176.300 -0.358 0.000 0.970 5 D CA 1.098 54.815 54.000 -0.472 0.000 0.837 5 D CB -0.086 40.118 40.800 -0.993 0.000 0.981 5 D HN 0.309 nan 8.370 nan 0.000 0.475 6 I N 0.774 121.138 120.570 -0.344 0.000 2.439 6 I HA -0.169 3.967 4.170 -0.056 0.000 0.251 6 I C 2.142 178.103 176.117 -0.261 0.000 1.139 6 I CA 0.664 61.782 61.300 -0.304 0.000 1.438 6 I CB 0.138 37.837 38.000 -0.503 0.000 1.085 6 I HN -0.138 nan 8.210 nan 0.000 0.427 7 I N 0.365 120.770 120.570 -0.275 0.000 2.252 7 I HA -0.291 3.845 4.170 -0.056 0.000 0.245 7 I C 2.309 178.331 176.117 -0.159 0.000 1.102 7 I CA 1.213 62.380 61.300 -0.221 0.000 1.385 7 I CB -0.240 37.617 38.000 -0.237 0.000 1.064 7 I HN 0.217 nan 8.210 nan 0.000 0.414 8 L N 0.330 121.462 121.223 -0.153 0.000 2.083 8 L HA -0.162 4.144 4.340 -0.056 0.000 0.209 8 L C 2.663 179.484 176.870 -0.082 0.000 1.083 8 L CA 1.549 56.326 54.840 -0.105 0.000 0.752 8 L CB -1.152 40.845 42.059 -0.104 0.000 0.899 8 L HN 0.340 nan 8.230 nan 0.000 0.433 9 G N 0.394 109.136 108.800 -0.097 0.000 2.446 9 G HA2 -0.257 3.670 3.960 -0.056 0.000 0.217 9 G HA3 -0.257 3.670 3.960 -0.056 0.000 0.217 9 G C 1.568 176.442 174.900 -0.045 0.000 1.168 9 G CA 0.812 45.877 45.100 -0.060 0.000 0.771 9 G HN 0.299 nan 8.290 nan 0.000 0.551 10 I N 0.318 120.851 120.570 -0.061 0.000 2.286 10 I HA -0.092 4.044 4.170 -0.056 0.000 0.248 10 I C 2.238 178.341 176.117 -0.022 0.000 1.115 10 I CA 0.781 62.058 61.300 -0.039 0.000 1.392 10 I CB -0.063 37.899 38.000 -0.063 0.000 1.065 10 I HN 0.106 nan 8.210 nan 0.000 0.418 11 L N 0.230 121.433 121.223 -0.033 0.000 2.591 11 L HA 0.002 4.309 4.340 -0.056 0.000 0.228 11 L C 2.474 179.341 176.870 -0.005 0.000 1.133 11 L CA 0.233 55.067 54.840 -0.010 0.000 0.880 11 L CB -0.380 41.672 42.059 -0.011 0.000 1.033 11 L HN 0.302 nan 8.230 nan 0.000 0.450 12 S N 0.005 115.698 115.700 -0.013 0.000 2.368 12 S HA -0.189 4.247 4.470 -0.056 0.000 0.225 12 S C 1.840 176.439 174.600 -0.002 0.000 1.030 12 S CA 0.929 59.123 58.200 -0.009 0.000 0.999 12 S CB -0.097 63.095 63.200 -0.014 0.000 0.844 12 S HN 0.433 nan 8.310 nan 0.000 0.459 13 K N 0.207 120.607 120.400 0.001 0.000 2.354 13 K HA 0.286 4.572 4.320 -0.056 0.000 0.194 13 K C -0.229 176.379 176.600 0.014 0.000 1.045 13 K CA 0.340 56.629 56.287 0.004 0.000 1.026 13 K CB 0.347 32.847 32.500 0.001 0.000 0.866 13 K HN 0.142 nan 8.250 nan 0.000 0.530 14 K N 1.246 121.658 120.400 0.020 0.000 2.523 14 K HA 0.229 4.515 4.320 -0.056 0.000 0.257 14 K C -1.138 175.483 176.600 0.035 0.000 0.932 14 K CA -0.374 55.930 56.287 0.029 0.000 0.812 14 K CB 2.154 34.677 32.500 0.037 0.000 1.326 14 K HN 0.015 nan 8.250 nan 0.000 0.433 15 E N 2.695 122.916 120.200 0.036 0.000 2.376 15 E HA 0.141 4.457 4.350 -0.056 0.000 0.266 15 E C -0.337 176.298 176.600 0.058 0.000 1.009 15 E CA 0.200 56.627 56.400 0.046 0.000 0.902 15 E CB 0.768 30.485 29.700 0.029 0.000 0.972 15 E HN 0.194 nan 8.360 nan 0.000 0.439 16 R N 1.133 121.686 120.500 0.088 0.000 2.673 16 R HA 0.245 4.552 4.340 -0.056 0.000 0.281 16 R C -0.439 175.948 176.300 0.145 0.000 0.991 16 R CA -0.710 55.450 56.100 0.101 0.000 0.896 16 R CB 1.849 32.205 30.300 0.093 0.000 1.201 16 R HN 0.632 nan 8.270 nan 0.000 0.457 17 S N 0.177 115.945 115.700 0.114 0.000 2.584 17 S HA 0.085 4.521 4.470 -0.056 0.000 0.270 17 S C 1.396 176.106 174.600 0.184 0.000 1.346 17 S CA -0.115 58.142 58.200 0.095 0.000 1.018 17 S CB 1.201 64.428 63.200 0.046 0.000 0.899 17 S HN 0.812 nan 8.310 nan 0.000 0.542 18 G N 0.514 109.441 108.800 0.211 0.000 2.469 18 G HA2 -0.189 3.737 3.960 -0.056 0.000 0.220 18 G HA3 -0.189 3.737 3.960 -0.056 0.000 0.220 18 G C 0.981 175.977 174.900 0.160 0.000 1.136 18 G CA 0.870 46.100 45.100 0.216 0.000 0.759 18 G HN 0.772 nan 8.290 nan 0.000 0.562 19 Y N 0.591 120.984 120.300 0.155 0.000 2.097 19 Y HA -0.105 4.410 4.550 -0.058 0.000 0.282 19 Y C 2.670 178.614 175.900 0.073 0.000 1.152 19 Y CA 1.103 59.267 58.100 0.106 0.000 1.136 19 Y CB -0.850 37.659 38.460 0.082 0.000 0.975 19 Y HN 0.377 nan 8.280 nan 0.000 0.498 20 E N 0.180 120.529 120.200 0.247 0.000 2.072 20 E HA -0.163 4.153 4.350 -0.056 0.000 0.191 20 E C 2.117 178.776 176.600 0.097 0.000 0.985 20 E CA 1.170 57.661 56.400 0.153 0.000 0.801 20 E CB -0.309 29.471 29.700 0.134 0.000 0.750 20 E HN 0.458 nan 8.360 nan 0.000 0.452 21 I N 1.194 121.807 120.570 0.072 0.000 2.179 21 I HA -0.275 3.861 4.170 -0.056 0.000 0.242 21 I C 2.442 178.541 176.117 -0.029 0.000 1.088 21 I CA 1.339 62.636 61.300 -0.005 0.000 1.357 21 I CB -0.351 37.603 38.000 -0.077 0.000 1.051 21 I HN 0.201 nan 8.210 nan 0.000 0.409 22 N N 0.859 119.554 118.700 -0.007 0.000 2.120 22 N HA -0.262 4.444 4.740 -0.056 0.000 0.188 22 N C 1.642 177.163 175.510 0.018 0.000 1.024 22 N CA 1.650 54.688 53.050 -0.020 0.000 0.852 22 N CB -0.104 38.405 38.487 0.037 0.000 1.003 22 N HN 0.209 nan 8.380 nan 0.000 0.424 23 D N 0.115 120.549 120.400 0.057 0.000 2.104 23 D HA -0.121 4.485 4.640 -0.056 0.000 0.194 23 D C 1.950 178.277 176.300 0.045 0.000 0.994 23 D CA 1.037 55.068 54.000 0.052 0.000 0.830 23 D CB -0.257 40.582 40.800 0.065 0.000 0.959 23 D HN 0.420 nan 8.370 nan 0.000 0.452 24 I N -0.050 120.551 120.570 0.052 0.000 2.142 24 I HA -0.250 3.886 4.170 -0.056 0.000 0.240 24 I C 2.477 178.610 176.117 0.027 0.000 1.078 24 I CA 0.605 61.947 61.300 0.070 0.000 1.343 24 I CB -0.241 37.801 38.000 0.071 0.000 1.046 24 I HN 0.100 nan 8.210 nan 0.000 0.405 25 L N 0.268 121.472 121.223 -0.031 0.000 2.027 25 L HA -0.216 4.091 4.340 -0.056 0.000 0.206 25 L C 2.553 179.403 176.870 -0.033 0.000 1.074 25 L CA 1.855 56.647 54.840 -0.080 0.000 0.745 25 L CB -0.632 41.348 42.059 -0.131 0.000 0.898 25 L HN 0.204 nan 8.230 nan 0.000 0.433 26 Q N -0.524 119.271 119.800 -0.009 0.000 2.123 26 Q HA -0.095 4.211 4.340 -0.056 0.000 0.199 26 Q C 1.799 177.814 176.000 0.026 0.000 0.966 26 Q CA 1.995 57.806 55.803 0.012 0.000 0.845 26 Q CB -0.337 28.410 28.738 0.015 0.000 0.907 26 Q HN 0.703 nan 8.270 nan 0.000 0.439 27 N N -1.021 117.698 118.700 0.032 0.000 2.332 27 N HA 0.051 4.758 4.740 -0.056 0.000 0.190 27 N C 1.499 177.045 175.510 0.060 0.000 1.117 27 N CA 0.037 53.107 53.050 0.033 0.000 0.883 27 N CB 0.540 39.033 38.487 0.010 0.000 1.089 27 N HN 0.129 nan 8.380 nan 0.000 0.480 28 Q N 0.019 119.884 119.800 0.109 0.000 2.481 28 Q HA 0.261 4.568 4.340 -0.056 0.000 0.219 28 Q C 1.149 177.371 176.000 0.370 0.000 0.920 28 Q CA 0.485 56.426 55.803 0.231 0.000 0.915 28 Q CB 0.718 29.655 28.738 0.331 0.000 1.057 28 Q HN 0.269 nan 8.270 nan 0.000 0.581 29 L N 1.246 122.541 121.223 0.120 0.000 2.640 29 L HA 0.137 4.443 4.340 -0.056 0.000 0.230 29 L C 1.933 178.529 176.870 -0.456 0.000 1.123 29 L CA 0.156 54.840 54.840 -0.260 0.000 0.900 29 L CB -0.006 41.781 42.059 -0.455 0.000 1.146 29 L HN 0.172 nan 8.230 nan 0.000 0.484 30 S N -0.097 115.566 115.700 -0.061 0.000 2.500 30 S HA -0.226 4.211 4.470 -0.056 0.000 0.239 30 S C 1.868 176.524 174.600 0.094 0.000 0.989 30 S CA 0.773 58.970 58.200 -0.004 0.000 0.951 30 S CB -0.641 62.605 63.200 0.076 0.000 0.759 30 S HN 0.662 nan 8.310 nan 0.000 0.523 31 Y N 1.294 121.666 120.300 0.119 0.000 2.561 31 Y HA 0.294 4.813 4.550 -0.052 0.000 0.291 31 Y C 1.455 177.505 175.900 0.249 0.000 1.141 31 Y CA -0.168 58.094 58.100 0.270 0.000 1.303 31 Y CB -0.826 37.835 38.460 0.334 0.000 1.015 31 Y HN 0.442 nan 8.280 nan 0.000 0.547 32 F N -2.926 116.819 119.950 -0.342 0.000 2.856 32 F HA 0.422 4.916 4.527 -0.055 0.000 0.338 32 F C -0.872 174.907 175.800 -0.035 0.000 1.100 32 F CA -1.269 56.590 58.000 -0.235 0.000 1.150 32 F CB -0.036 38.714 39.000 -0.416 0.000 1.101 32 F HN -0.123 nan 8.300 nan 0.000 0.548 33 Y N 2.162 122.189 120.300 -0.456 0.000 2.317 33 Y HA 0.514 5.058 4.550 -0.011 0.000 0.329 33 Y C -1.857 173.937 175.900 -0.176 0.000 1.101 33 Y CA -1.518 56.427 58.100 -0.259 0.000 1.228 33 Y CB 0.857 39.114 38.460 -0.338 0.000 1.123 33 Y HN 0.119 nan 8.280 nan 0.000 0.457 34 D N 4.037 124.301 120.400 -0.227 0.000 2.358 34 D HA 0.463 5.069 4.640 -0.056 0.000 0.253 34 D C -0.091 176.088 176.300 -0.202 0.000 1.288 34 D CA 0.125 54.068 54.000 -0.096 0.000 0.950 34 D CB 1.128 41.926 40.800 -0.002 0.000 1.197 34 D HN 0.790 nan 8.370 nan 0.000 0.550 35 G N 0.947 109.644 108.800 -0.172 0.000 2.940 35 G HA2 0.554 4.480 3.960 -0.056 0.000 0.164 35 G HA3 0.554 4.480 3.960 -0.056 0.000 0.164 35 G C -0.113 174.759 174.900 -0.046 0.000 1.326 35 G CA -0.382 44.623 45.100 -0.159 0.000 1.020 35 G HN 0.362 nan 8.290 nan 0.000 0.586 36 T N -3.498 111.044 114.554 -0.020 0.000 2.909 36 T HA 0.519 4.836 4.350 -0.056 0.000 0.286 36 T C 0.425 175.136 174.700 0.017 0.000 1.002 36 T CA 0.039 62.137 62.100 -0.002 0.000 1.074 36 T CB 0.334 69.200 68.868 -0.003 0.000 0.984 36 T HN 1.123 nan 8.240 nan 0.000 0.495 37 Y N -1.025 119.287 120.300 0.021 0.000 2.805 37 Y HA 0.395 4.911 4.550 -0.056 0.000 0.337 37 Y C 1.762 177.688 175.900 0.043 0.000 1.252 37 Y CA -0.799 57.321 58.100 0.033 0.000 1.515 37 Y CB -0.960 37.524 38.460 0.039 0.000 1.305 37 Y HN 2.130 nan 8.280 nan 0.000 0.600 38 G N 1.993 110.826 108.800 0.055 0.000 2.198 38 G HA2 -0.208 3.718 3.960 -0.056 0.000 0.257 38 G HA3 -0.208 3.718 3.960 -0.056 0.000 0.257 38 G C 0.930 175.855 174.900 0.043 0.000 1.042 38 G CA 0.672 45.827 45.100 0.092 0.000 0.791 38 G HN 1.540 nan 8.290 nan 0.000 0.502 39 M N 0.148 119.742 119.600 -0.009 0.000 2.193 39 M HA 0.172 4.618 4.480 -0.056 0.000 0.265 39 M C 2.297 178.536 176.300 -0.101 0.000 1.071 39 M CA 1.738 57.023 55.300 -0.024 0.000 1.140 39 M CB -0.460 32.146 32.600 0.010 0.000 1.369 39 M HN 0.518 nan 8.290 nan 0.000 0.423 40 I N 0.256 120.686 120.570 -0.234 0.000 2.163 40 I HA -0.353 3.783 4.170 -0.056 0.000 0.243 40 I C 1.842 177.731 176.117 -0.380 0.000 1.085 40 I CA 1.739 62.800 61.300 -0.398 0.000 1.347 40 I CB -0.322 37.317 38.000 -0.602 0.000 1.044 40 I HN 0.204 nan 8.210 nan 0.000 0.408 41 Y N 0.938 121.204 120.300 -0.056 0.000 2.184 41 Y HA -0.021 4.496 4.550 -0.054 0.000 0.290 41 Y C -0.370 175.506 175.900 -0.041 0.000 1.129 41 Y CA 0.862 58.933 58.100 -0.048 0.000 1.144 41 Y CB -2.411 36.041 38.460 -0.012 0.000 0.995 41 Y HN 0.249 nan 8.280 nan 0.000 0.513 42 P HA -0.102 nan 4.420 nan 0.000 0.218 42 P C 1.411 178.712 177.300 0.002 0.000 1.149 42 P CA 2.084 65.214 63.100 0.050 0.000 0.817 42 P CB -0.057 31.668 31.700 0.041 0.000 0.785 43 T N -0.608 113.920 114.554 -0.042 0.000 2.857 43 T HA -0.013 4.304 4.350 -0.056 0.000 0.266 43 T C 1.724 176.365 174.700 -0.098 0.000 1.048 43 T CA 0.857 62.913 62.100 -0.074 0.000 1.139 43 T CB -0.790 68.013 68.868 -0.108 0.000 0.874 43 T HN 0.046 nan 8.240 nan 0.000 0.455 44 L N 0.508 121.646 121.223 -0.142 0.000 2.046 44 L HA -0.092 4.214 4.340 -0.056 0.000 0.208 44 L C 2.921 179.766 176.870 -0.043 0.000 1.077 44 L CA 1.366 56.093 54.840 -0.189 0.000 0.747 44 L CB -0.463 41.368 42.059 -0.381 0.000 0.896 44 L HN 0.152 nan 8.230 nan 0.000 0.432 45 R N 0.066 120.573 120.500 0.011 0.000 2.081 45 R HA -0.216 4.090 4.340 -0.056 0.000 0.235 45 R C 2.337 178.652 176.300 0.025 0.000 1.131 45 R CA 1.616 57.743 56.100 0.046 0.000 0.960 45 R CB -0.246 30.085 30.300 0.052 0.000 0.856 45 R HN 0.276 nan 8.270 nan 0.000 0.436 46 K N 0.961 121.363 120.400 0.004 0.000 2.062 46 K HA -0.061 4.226 4.320 -0.056 0.000 0.205 46 K C 2.080 178.677 176.600 -0.005 0.000 1.051 46 K CA 0.813 57.100 56.287 -0.000 0.000 0.941 46 K CB 0.004 32.499 32.500 -0.007 0.000 0.719 46 K HN 0.064 nan 8.250 nan 0.000 0.440 47 L N 0.934 122.145 121.223 -0.020 0.000 2.083 47 L HA -0.182 4.124 4.340 -0.056 0.000 0.209 47 L C 2.618 179.491 176.870 0.007 0.000 1.083 47 L CA 1.444 56.272 54.840 -0.021 0.000 0.752 47 L CB -0.352 41.676 42.059 -0.051 0.000 0.899 47 L HN 0.396 nan 8.230 nan 0.000 0.433 48 E N 0.505 120.721 120.200 0.028 0.000 2.047 48 E HA -0.273 4.043 4.350 -0.056 0.000 0.191 48 E C 2.229 178.848 176.600 0.031 0.000 0.987 48 E CA 1.121 57.552 56.400 0.051 0.000 0.799 48 E CB 0.087 29.839 29.700 0.088 0.000 0.752 48 E HN 0.298 nan 8.360 nan 0.000 0.449 49 K N 0.357 120.772 120.400 0.025 0.000 2.063 49 K HA -0.174 4.112 4.320 -0.056 0.000 0.208 49 K C 0.977 177.585 176.600 0.013 0.000 1.048 49 K CA 1.855 58.152 56.287 0.018 0.000 0.928 49 K CB 0.025 32.534 32.500 0.015 0.000 0.713 49 K HN 0.062 nan 8.250 nan 0.000 0.442 50 D N -0.674 119.732 120.400 0.009 0.000 2.336 50 D HA 0.062 4.668 4.640 -0.056 0.000 0.229 50 D C 0.816 177.120 176.300 0.007 0.000 1.061 50 D CA 0.916 54.920 54.000 0.006 0.000 0.875 50 D CB 0.377 41.178 40.800 0.002 0.000 0.904 50 D HN 0.523 nan 8.370 nan 0.000 0.525 51 G N 1.292 110.099 108.800 0.011 0.000 2.153 51 G HA2 -0.333 3.593 3.960 -0.056 0.000 0.252 51 G HA3 -0.333 3.593 3.960 -0.056 0.000 0.252 51 G C 1.284 176.190 174.900 0.010 0.000 0.994 51 G CA 0.288 45.395 45.100 0.012 0.000 0.698 51 G HN 0.225 nan 8.290 nan 0.000 0.521 52 K N -0.316 120.088 120.400 0.008 0.000 2.314 52 K HA 0.303 4.589 4.320 -0.056 0.000 0.198 52 K C 1.525 178.130 176.600 0.009 0.000 1.045 52 K CA 1.300 57.588 56.287 0.002 0.000 0.988 52 K CB 0.217 32.711 32.500 -0.010 0.000 0.783 52 K HN 0.927 nan 8.250 nan 0.000 0.484 53 I N -2.173 118.411 120.570 0.024 0.000 2.994 53 I HA 0.396 4.533 4.170 -0.056 0.000 0.306 53 I C -0.612 175.545 176.117 0.067 0.000 1.195 53 I CA -1.040 60.290 61.300 0.050 0.000 1.001 53 I CB 2.429 40.471 38.000 0.069 0.000 1.244 53 I HN -0.152 nan 8.210 nan 0.000 0.437 54 T N 0.390 114.987 114.554 0.071 0.000 2.925 54 T HA 0.520 4.836 4.350 -0.056 0.000 0.285 54 T C -0.667 174.062 174.700 0.049 0.000 1.021 54 T CA -0.806 61.323 62.100 0.048 0.000 1.042 54 T CB 2.007 70.883 68.868 0.013 0.000 1.037 54 T HN 0.875 nan 8.240 nan 0.000 0.481 55 K N 1.179 121.569 120.400 -0.016 0.000 2.345 55 K HA 0.390 4.677 4.320 -0.056 0.000 0.255 55 K C -0.994 175.494 176.600 -0.187 0.000 0.934 55 K CA -0.531 55.644 56.287 -0.187 0.000 0.801 55 K CB 1.705 34.131 32.500 -0.123 0.000 1.137 55 K HN 0.875 nan 8.250 nan 0.000 0.424 56 E N 3.825 123.868 120.200 -0.261 0.000 2.187 56 E HA 0.270 4.586 4.350 -0.056 0.000 0.268 56 E C -1.455 175.025 176.600 -0.200 0.000 0.896 56 E CA -0.884 55.411 56.400 -0.174 0.000 0.766 56 E CB 1.819 31.439 29.700 -0.133 0.000 1.142 56 E HN 0.318 nan 8.360 nan 0.000 0.408 57 V N 5.044 124.876 119.914 -0.136 0.000 2.350 57 V HA 0.217 4.303 4.120 -0.056 0.000 0.276 57 V C -0.243 175.800 176.094 -0.086 0.000 1.028 57 V CA -0.707 61.521 62.300 -0.121 0.000 0.860 57 V CB 1.364 33.133 31.823 -0.089 0.000 0.990 57 V HN 0.520 nan 8.190 nan 0.000 0.453 58 V N 7.204 127.068 119.914 -0.084 0.000 2.383 58 V HA 0.444 4.530 4.120 -0.056 0.000 0.275 58 V C 0.068 176.141 176.094 -0.034 0.000 1.036 58 V CA -0.283 61.986 62.300 -0.052 0.000 0.889 58 V CB 1.390 33.186 31.823 -0.045 0.000 0.985 58 V HN 0.646 nan 8.190 nan 0.000 0.459 59 I N 5.273 125.829 120.570 -0.024 0.000 2.359 59 I HA 0.486 4.622 4.170 -0.056 0.000 0.294 59 I C -0.032 176.083 176.117 -0.004 0.000 0.987 59 I CA -0.251 61.041 61.300 -0.014 0.000 1.225 59 I CB 1.445 39.436 38.000 -0.015 0.000 1.366 59 I HN 0.597 nan 8.210 nan 0.000 0.466 60 Q N 4.109 123.911 119.800 0.004 0.000 2.372 60 Q HA 0.312 4.618 4.340 -0.056 0.000 0.273 60 Q C -1.512 174.493 176.000 0.009 0.000 1.078 60 Q CA -1.103 54.705 55.803 0.008 0.000 0.806 60 Q CB 2.591 31.339 28.738 0.016 0.000 1.332 60 Q HN 0.437 nan 8.270 nan 0.000 0.435 61 D N 0.894 121.298 120.400 0.007 0.000 2.487 61 D HA 0.129 4.736 4.640 -0.056 0.000 0.243 61 D C 1.073 177.378 176.300 0.009 0.000 1.154 61 D CA 1.665 55.669 54.000 0.006 0.000 0.876 61 D CB 0.713 41.516 40.800 0.005 0.000 1.161 61 D HN 0.839 nan 8.370 nan 0.000 0.478 62 G N 2.651 111.456 108.800 0.008 0.000 2.168 62 G HA2 -0.324 3.603 3.960 -0.056 0.000 0.257 62 G HA3 -0.324 3.603 3.960 -0.056 0.000 0.257 62 G C 0.290 175.198 174.900 0.014 0.000 0.997 62 G CA 0.278 45.384 45.100 0.009 0.000 0.708 62 G HN 0.558 nan 8.290 nan 0.000 0.520 63 R N -0.353 120.159 120.500 0.020 0.000 2.795 63 R HA 0.550 4.857 4.340 -0.056 0.000 0.275 63 R C -2.666 173.657 176.300 0.038 0.000 0.981 63 R CA -2.007 54.112 56.100 0.032 0.000 0.917 63 R CB 1.319 31.643 30.300 0.040 0.000 1.202 63 R HN 0.045 nan 8.270 nan 0.000 0.469 64 P HA 0.048 nan 4.420 nan 0.000 0.269 64 P C -0.852 176.479 177.300 0.052 0.000 1.215 64 P CA -0.353 62.783 63.100 0.060 0.000 0.780 64 P CB 0.402 32.165 31.700 0.105 0.000 0.898 65 N N 1.475 120.185 118.700 0.017 0.000 2.395 65 N HA 0.016 4.722 4.740 -0.056 0.000 0.246 65 N C 0.083 175.570 175.510 -0.039 0.000 1.246 65 N CA 0.508 53.550 53.050 -0.014 0.000 0.879 65 N CB 0.136 38.603 38.487 -0.033 0.000 1.098 65 N HN 0.393 nan 8.380 nan 0.000 0.444 66 K N 1.517 121.873 120.400 -0.073 0.000 2.345 66 K HA 0.301 4.588 4.320 -0.056 0.000 0.255 66 K C -1.218 175.265 176.600 -0.195 0.000 0.934 66 K CA -0.710 55.480 56.287 -0.161 0.000 0.801 66 K CB 0.741 33.203 32.500 -0.063 0.000 1.137 66 K HN 0.408 nan 8.250 nan 0.000 0.424 67 N N 4.814 123.354 118.700 -0.267 0.000 2.426 67 N HA 0.286 4.992 4.740 -0.056 0.000 0.275 67 N C -0.728 174.529 175.510 -0.422 0.000 1.019 67 N CA -0.366 52.474 53.050 -0.350 0.000 0.941 67 N CB 0.973 39.254 38.487 -0.344 0.000 1.123 67 N HN 0.442 nan 8.380 nan 0.000 0.486 68 I N 3.081 123.387 120.570 -0.440 0.000 2.354 68 I HA 0.306 4.442 4.170 -0.056 0.000 0.292 68 I C -0.342 175.515 176.117 -0.434 0.000 0.989 68 I CA -0.686 60.435 61.300 -0.298 0.000 1.188 68 I CB 0.070 37.985 38.000 -0.142 0.000 1.342 68 I HN 0.314 nan 8.210 nan 0.000 0.457 69 Y N 3.976 124.262 120.300 -0.023 0.000 2.409 69 Y HA 0.726 5.245 4.550 -0.051 0.000 0.339 69 Y C 0.386 176.276 175.900 -0.016 0.000 1.033 69 Y CA -0.865 57.223 58.100 -0.020 0.000 1.094 69 Y CB 1.983 40.428 38.460 -0.024 0.000 1.210 69 Y HN 0.648 nan 8.280 nan 0.000 0.456 70 A N 3.630 126.526 122.820 0.126 0.000 2.422 70 A HA 0.590 4.877 4.320 -0.056 0.000 0.302 70 A C -1.017 176.601 177.584 0.057 0.000 1.041 70 A CA -0.788 51.290 52.037 0.068 0.000 0.708 70 A CB 0.932 19.951 19.000 0.031 0.000 1.257 70 A HN 0.873 nan 8.150 nan 0.000 0.414 71 I N 2.177 122.770 120.570 0.037 0.000 2.754 71 I HA 0.284 4.420 4.170 -0.056 0.000 0.285 71 I C 1.064 177.191 176.117 0.017 0.000 1.166 71 I CA 0.532 61.845 61.300 0.021 0.000 1.417 71 I CB 1.227 39.232 38.000 0.008 0.000 1.382 71 I HN 0.872 nan 8.210 nan 0.000 0.588 72 T N 2.418 116.980 114.554 0.013 0.000 2.937 72 T HA 0.309 4.625 4.350 -0.056 0.000 0.283 72 T C 0.927 175.632 174.700 0.007 0.000 1.012 72 T CA -0.724 61.383 62.100 0.010 0.000 0.997 72 T CB 1.475 70.350 68.868 0.011 0.000 1.136 72 T HN 0.562 nan 8.240 nan 0.000 0.551 73 E N 0.899 121.103 120.200 0.006 0.000 2.070 73 E HA -0.158 4.158 4.350 -0.056 0.000 0.197 73 E C 2.516 179.119 176.600 0.005 0.000 1.004 73 E CA 1.998 58.401 56.400 0.005 0.000 0.805 73 E CB -0.784 28.919 29.700 0.005 0.000 0.744 73 E HN 0.837 nan 8.360 nan 0.000 0.451 74 S N -0.139 115.564 115.700 0.005 0.000 2.382 74 S HA -0.083 4.353 4.470 -0.056 0.000 0.228 74 S C 2.227 176.830 174.600 0.005 0.000 1.027 74 S CA 1.227 59.430 58.200 0.006 0.000 0.991 74 S CB -0.793 62.410 63.200 0.006 0.000 0.823 74 S HN 0.293 nan 8.310 nan 0.000 0.469 75 G N 1.899 110.700 108.800 0.003 0.000 2.418 75 G HA2 -0.140 3.786 3.960 -0.056 0.000 0.217 75 G HA3 -0.140 3.786 3.960 -0.056 0.000 0.217 75 G C 1.535 176.434 174.900 -0.002 0.000 1.158 75 G CA 0.767 45.865 45.100 -0.003 0.000 0.771 75 G HN 0.565 nan 8.290 nan 0.000 0.545 76 K N 0.129 120.529 120.400 0.001 0.000 2.057 76 K HA -0.063 4.223 4.320 -0.056 0.000 0.206 76 K C 2.694 179.299 176.600 0.009 0.000 1.050 76 K CA 1.214 57.503 56.287 0.003 0.000 0.935 76 K CB -0.107 32.395 32.500 0.003 0.000 0.715 76 K HN 0.211 nan 8.250 nan 0.000 0.439 77 K N 1.519 121.925 120.400 0.009 0.000 2.063 77 K HA -0.223 4.063 4.320 -0.056 0.000 0.208 77 K C 1.952 178.565 176.600 0.023 0.000 1.048 77 K CA 2.068 58.364 56.287 0.013 0.000 0.928 77 K CB -0.175 32.331 32.500 0.011 0.000 0.713 77 K HN 0.427 nan 8.250 nan 0.000 0.442 78 E N -0.456 119.757 120.200 0.021 0.000 2.106 78 E HA -0.146 4.170 4.350 -0.056 0.000 0.192 78 E C 2.099 178.733 176.600 0.058 0.000 0.984 78 E CA 1.378 57.798 56.400 0.033 0.000 0.806 78 E CB -0.269 29.440 29.700 0.015 0.000 0.750 78 E HN 0.326 nan 8.360 nan 0.000 0.458 79 L N 0.846 122.090 121.223 0.035 0.000 2.017 79 L HA -0.064 4.243 4.340 -0.056 0.000 0.208 79 L C 2.295 179.218 176.870 0.088 0.000 1.073 79 L CA 2.270 57.140 54.840 0.051 0.000 0.745 79 L CB -0.940 41.126 42.059 0.011 0.000 0.894 79 L HN 0.205 nan 8.230 nan 0.000 0.432 80 A N -1.333 121.517 122.820 0.050 0.000 1.908 80 A HA -0.226 4.060 4.320 -0.056 0.000 0.218 80 A C 2.379 179.988 177.584 0.043 0.000 1.181 80 A CA 2.198 54.258 52.037 0.038 0.000 0.627 80 A CB -1.067 17.944 19.000 0.019 0.000 0.818 80 A HN 0.560 nan 8.150 nan 0.000 0.445 81 S N -1.743 113.988 115.700 0.051 0.000 2.356 81 S HA -0.193 4.243 4.470 -0.056 0.000 0.223 81 S C 1.851 176.481 174.600 0.050 0.000 1.032 81 S CA 1.548 59.773 58.200 0.041 0.000 1.005 81 S CB -0.622 62.606 63.200 0.047 0.000 0.867 81 S HN 0.691 nan 8.310 nan 0.000 0.449 82 Y N 2.114 122.406 120.300 -0.014 0.000 2.165 82 Y HA -0.058 4.457 4.550 -0.058 0.000 0.286 82 Y C 1.812 177.702 175.900 -0.018 0.000 1.155 82 Y CA 1.297 59.389 58.100 -0.013 0.000 1.164 82 Y CB -0.313 38.139 38.460 -0.014 0.000 0.978 82 Y HN 0.144 nan 8.280 nan 0.000 0.513 83 L N 0.076 121.343 121.223 0.072 0.000 2.465 83 L HA -0.137 4.169 4.340 -0.056 0.000 0.224 83 L C 1.680 178.501 176.870 -0.082 0.000 1.145 83 L CA 0.578 55.412 54.840 -0.009 0.000 0.834 83 L CB -0.338 41.749 42.059 0.046 0.000 0.944 83 L HN 0.282 nan 8.230 nan 0.000 0.451 84 Q N -0.305 119.448 119.800 -0.079 0.000 2.392 84 Q HA 0.095 4.401 4.340 -0.056 0.000 0.203 84 Q C 1.101 177.034 176.000 -0.112 0.000 0.917 84 Q CA 0.115 55.873 55.803 -0.076 0.000 0.939 84 Q CB 0.408 29.120 28.738 -0.043 0.000 1.063 84 Q HN 0.497 nan 8.270 nan 0.000 0.516 85 S N 0.555 116.143 115.700 -0.188 0.000 2.614 85 S HA 0.169 4.605 4.470 -0.056 0.000 0.265 85 S C 0.059 174.541 174.600 -0.197 0.000 1.303 85 S CA -0.763 57.313 58.200 -0.206 0.000 1.000 85 S CB 1.036 64.056 63.200 -0.300 0.000 0.935 85 S HN -0.062 nan 8.310 nan 0.000 0.551 86 D N 0.965 121.279 120.400 -0.145 0.000 2.443 86 D HA 0.221 4.827 4.640 -0.056 0.000 0.239 86 D C -0.045 176.172 176.300 -0.138 0.000 1.136 86 D CA -0.162 53.770 54.000 -0.113 0.000 0.879 86 D CB 0.634 41.391 40.800 -0.073 0.000 1.195 86 D HN 0.392 nan 8.370 nan 0.000 0.443 87 V N 3.742 123.593 119.914 -0.106 0.000 2.585 87 V HA 0.001 4.087 4.120 -0.056 0.000 0.296 87 V C 0.855 176.919 176.094 -0.050 0.000 1.035 87 V CA -0.339 61.907 62.300 -0.090 0.000 1.084 87 V CB 0.342 32.127 31.823 -0.064 0.000 0.953 87 V HN 0.413 nan 8.190 nan 0.000 0.483 88 N N 2.652 121.338 118.700 -0.024 0.000 2.493 88 N HA 0.219 4.925 4.740 -0.056 0.000 0.275 88 N C -0.476 175.048 175.510 0.023 0.000 1.186 88 N CA -0.644 52.413 53.050 0.012 0.000 0.978 88 N CB 0.662 39.181 38.487 0.053 0.000 1.184 88 N HN 0.589 nan 8.380 nan 0.000 0.487 89 D N 0.644 121.060 120.400 0.027 0.000 2.423 89 D HA -0.025 4.581 4.640 -0.056 0.000 0.238 89 D C 0.611 176.939 176.300 0.047 0.000 1.142 89 D CA 0.211 54.230 54.000 0.032 0.000 0.884 89 D CB 0.580 41.399 40.800 0.032 0.000 1.199 89 D HN 0.481 nan 8.370 nan 0.000 0.438 90 E N 0.487 120.717 120.200 0.051 0.000 2.398 90 E HA 0.199 4.515 4.350 -0.056 0.000 0.263 90 E C -0.398 176.252 176.600 0.084 0.000 1.046 90 E CA -0.623 55.818 56.400 0.068 0.000 0.908 90 E CB 0.771 30.513 29.700 0.070 0.000 0.963 90 E HN 0.344 nan 8.360 nan 0.000 0.431 91 I N 2.957 123.579 120.570 0.087 0.000 2.377 91 I HA 0.520 4.657 4.170 -0.056 0.000 0.293 91 I C -1.724 174.499 176.117 0.177 0.000 0.987 91 I CA -0.789 60.565 61.300 0.090 0.000 1.185 91 I CB 1.002 39.018 38.000 0.026 0.000 1.341 91 I HN 0.610 nan 8.210 nan 0.000 0.455 92 F N 7.422 127.372 119.950 0.000 0.000 2.607 92 F HA 0.593 5.099 4.527 -0.035 0.000 0.322 92 F C -1.544 174.264 175.800 0.012 0.000 1.176 92 F CA -0.491 57.517 58.000 0.012 0.000 0.977 92 F CB 1.466 40.485 39.000 0.032 0.000 1.242 92 F HN 0.459 nan 8.300 nan 0.000 0.465 93 K N 4.624 124.679 120.400 -0.575 0.000 2.613 93 K HA 0.362 4.649 4.320 -0.056 0.000 0.248 93 K C -1.130 175.107 176.600 -0.604 0.000 0.959 93 K CA -0.778 55.224 56.287 -0.476 0.000 0.855 93 K CB 2.017 34.391 32.500 -0.210 0.000 1.143 93 K HN 0.462 nan 8.250 nan 0.000 0.437 94 S N 2.019 117.344 115.700 -0.626 0.000 2.448 94 S HA 0.061 4.497 4.470 -0.056 0.000 0.320 94 S C 0.485 175.027 174.600 -0.096 0.000 1.071 94 S CA -0.512 57.472 58.200 -0.360 0.000 1.113 94 S CB 0.848 63.898 63.200 -0.249 0.000 0.972 94 S HN 0.596 nan 8.310 nan 0.000 0.465 95 D N 3.984 124.370 120.400 -0.024 0.000 2.144 95 D HA -0.127 4.479 4.640 -0.056 0.000 0.200 95 D C 1.423 177.781 176.300 0.097 0.000 0.978 95 D CA 1.093 55.114 54.000 0.034 0.000 0.833 95 D CB -0.199 40.624 40.800 0.039 0.000 0.961 95 D HN 0.650 nan 8.370 nan 0.000 0.470 96 F N 1.133 121.091 119.950 0.013 0.000 2.065 96 F HA -0.175 4.314 4.527 -0.064 0.000 0.298 96 F C 2.051 177.890 175.800 0.065 0.000 1.112 96 F CA 1.493 59.519 58.000 0.043 0.000 1.212 96 F CB -0.570 38.460 39.000 0.051 0.000 0.975 96 F HN -0.026 nan 8.300 nan 0.000 0.476 97 L N -0.218 120.961 121.223 -0.073 0.000 2.083 97 L HA -0.265 4.041 4.340 -0.056 0.000 0.209 97 L C 2.701 179.514 176.870 -0.094 0.000 1.083 97 L CA 1.464 56.210 54.840 -0.157 0.000 0.752 97 L CB -0.764 41.335 42.059 0.068 0.000 0.899 97 L HN 0.350 nan 8.230 nan 0.000 0.433 98 M N -0.087 119.509 119.600 -0.006 0.000 2.108 98 M HA -0.206 4.241 4.480 -0.056 0.000 0.261 98 M C 2.450 178.852 176.300 0.171 0.000 1.066 98 M CA 1.834 57.207 55.300 0.122 0.000 1.107 98 M CB -0.576 32.111 32.600 0.144 0.000 1.356 98 M HN 0.182 nan 8.290 nan 0.000 0.406 99 R N 0.380 120.905 120.500 0.041 0.000 2.081 99 R HA -0.096 4.211 4.340 -0.056 0.000 0.235 99 R C 2.197 178.484 176.300 -0.022 0.000 1.131 99 R CA 1.193 57.313 56.100 0.033 0.000 0.960 99 R CB -1.549 28.743 30.300 -0.014 0.000 0.856 99 R HN 0.361 nan 8.270 nan 0.000 0.436 100 L N -0.334 120.786 121.223 -0.171 0.000 2.056 100 L HA -0.060 4.246 4.340 -0.056 0.000 0.207 100 L C 2.227 179.027 176.870 -0.116 0.000 1.078 100 L CA 1.249 55.983 54.840 -0.177 0.000 0.749 100 L CB -0.737 41.137 42.059 -0.309 0.000 0.901 100 L HN 0.022 nan 8.230 nan 0.000 0.433 101 F N -0.795 119.009 119.950 -0.242 0.000 2.134 101 F HA -0.219 4.277 4.527 -0.050 0.000 0.299 101 F C 1.533 177.054 175.800 -0.465 0.000 1.097 101 F CA 1.380 59.145 58.000 -0.392 0.000 1.264 101 F CB -0.035 38.624 39.000 -0.567 0.000 1.001 101 F HN -0.002 nan 8.300 nan 0.000 0.479 102 F N -0.208 119.807 119.950 0.108 0.000 2.730 102 F HA 0.339 4.829 4.527 -0.062 0.000 0.295 102 F C 1.465 177.251 175.800 -0.023 0.000 1.143 102 F CA -0.064 57.962 58.000 0.044 0.000 1.367 102 F CB -0.068 38.993 39.000 0.101 0.000 0.970 102 F HN -0.077 nan 8.300 nan 0.000 0.514 103 G N -0.382 108.437 108.800 0.033 0.000 4.084 103 G HA2 0.145 4.071 3.960 -0.056 0.000 0.293 103 G HA3 0.145 4.071 3.960 -0.056 0.000 0.293 103 G C 1.058 175.945 174.900 -0.021 0.000 1.303 103 G CA 0.448 45.554 45.100 0.009 0.000 1.289 103 G HN 0.397 nan 8.290 nan 0.000 0.609 104 N N 0.768 119.461 118.700 -0.012 0.000 2.120 104 N HA -0.190 4.516 4.740 -0.056 0.000 0.188 104 N C 2.482 177.985 175.510 -0.012 0.000 1.024 104 N CA 2.162 55.196 53.050 -0.026 0.000 0.852 104 N CB -0.389 38.088 38.487 -0.016 0.000 1.003 104 N HN 0.542 nan 8.380 nan 0.000 0.424 105 S N -0.213 115.490 115.700 0.004 0.000 2.436 105 S HA 0.174 4.610 4.470 -0.056 0.000 0.228 105 S C 0.823 175.426 174.600 0.004 0.000 1.014 105 S CA -0.295 57.908 58.200 0.004 0.000 0.950 105 S CB -0.621 62.586 63.200 0.010 0.000 0.784 105 S HN 0.498 nan 8.310 nan 0.000 0.504 106 L N 3.918 125.144 121.223 0.005 0.000 2.737 106 L HA -0.032 4.274 4.340 -0.056 0.000 0.279 106 L C 0.598 177.470 176.870 0.004 0.000 1.200 106 L CA -0.251 54.593 54.840 0.006 0.000 0.952 106 L CB -0.638 41.423 42.059 0.004 0.000 1.240 106 L HN 0.490 nan 8.230 nan 0.000 0.486 107 N N 1.737 120.441 118.700 0.007 0.000 2.354 107 N HA 0.088 4.794 4.740 -0.056 0.000 0.246 107 N C 0.873 176.389 175.510 0.010 0.000 1.285 107 N CA 0.250 53.304 53.050 0.007 0.000 0.925 107 N CB 0.235 38.727 38.487 0.008 0.000 1.174 107 N HN 0.497 nan 8.380 nan 0.000 0.478 108 D N -0.427 119.978 120.400 0.009 0.000 2.149 108 D HA -0.188 4.418 4.640 -0.056 0.000 0.198 108 D C 1.085 177.395 176.300 0.017 0.000 0.990 108 D CA 1.703 55.710 54.000 0.011 0.000 0.839 108 D CB -0.704 40.101 40.800 0.009 0.000 0.948 108 D HN 0.663 nan 8.370 nan 0.000 0.460 109 D N 0.589 120.999 120.400 0.016 0.000 2.097 109 D HA -0.088 4.518 4.640 -0.056 0.000 0.195 109 D C 1.720 178.035 176.300 0.026 0.000 0.989 109 D CA 1.213 55.225 54.000 0.020 0.000 0.827 109 D CB -0.554 40.255 40.800 0.016 0.000 0.966 109 D HN 0.331 nan 8.370 nan 0.000 0.456 110 D N -0.075 120.340 120.400 0.025 0.000 2.123 110 D HA -0.125 4.481 4.640 -0.056 0.000 0.196 110 D C 2.074 178.401 176.300 0.044 0.000 0.992 110 D CA 0.357 54.377 54.000 0.032 0.000 0.833 110 D CB -0.302 40.514 40.800 0.027 0.000 0.954 110 D HN 0.128 nan 8.370 nan 0.000 0.455 111 L N 1.080 122.326 121.223 0.038 0.000 2.027 111 L HA -0.097 4.209 4.340 -0.056 0.000 0.206 111 L C 2.076 178.988 176.870 0.071 0.000 1.074 111 L CA 1.806 56.674 54.840 0.048 0.000 0.745 111 L CB -0.607 41.468 42.059 0.027 0.000 0.898 111 L HN -0.021 nan 8.230 nan 0.000 0.433 112 E N -1.235 118.997 120.200 0.053 0.000 2.085 112 E HA -0.316 4.000 4.350 -0.056 0.000 0.194 112 E C 2.198 178.835 176.600 0.062 0.000 0.994 112 E CA 1.569 58.002 56.400 0.054 0.000 0.801 112 E CB -0.082 29.640 29.700 0.036 0.000 0.743 112 E HN 0.559 nan 8.360 nan 0.000 0.453 113 Q N 0.216 120.051 119.800 0.057 0.000 2.079 113 Q HA -0.099 4.207 4.340 -0.056 0.000 0.200 113 Q C 2.343 178.392 176.000 0.081 0.000 0.974 113 Q CA 1.349 57.185 55.803 0.055 0.000 0.840 113 Q CB -0.470 28.295 28.738 0.044 0.000 0.898 113 Q HN 0.556 nan 8.270 nan 0.000 0.430 114 L N -0.276 121.020 121.223 0.123 0.000 2.046 114 L HA -0.143 4.163 4.340 -0.056 0.000 0.208 114 L C 2.591 179.626 176.870 0.275 0.000 1.077 114 L CA 1.731 56.701 54.840 0.216 0.000 0.747 114 L CB -0.519 41.691 42.059 0.251 0.000 0.896 114 L HN 0.366 nan 8.230 nan 0.000 0.432 115 I N -0.617 120.106 120.570 0.254 0.000 2.179 115 I HA -0.290 3.847 4.170 -0.056 0.000 0.242 115 I C 2.753 178.887 176.117 0.028 0.000 1.088 115 I CA 1.270 62.686 61.300 0.193 0.000 1.357 115 I CB -0.361 37.747 38.000 0.180 0.000 1.051 115 I HN 0.195 nan 8.210 nan 0.000 0.409 116 R N 0.736 121.255 120.500 0.032 0.000 2.081 116 R HA -0.168 4.138 4.340 -0.056 0.000 0.235 116 R C 2.176 178.456 176.300 -0.033 0.000 1.131 116 R CA 1.445 57.543 56.100 -0.003 0.000 0.960 116 R CB -0.283 30.022 30.300 0.009 0.000 0.856 116 R HN 0.479 nan 8.270 nan 0.000 0.436 117 E N 0.166 120.353 120.200 -0.021 0.000 2.106 117 E HA -0.219 4.098 4.350 -0.056 0.000 0.192 117 E C 1.865 178.400 176.600 -0.108 0.000 0.984 117 E CA 1.062 57.438 56.400 -0.040 0.000 0.806 117 E CB 0.053 29.753 29.700 -0.000 0.000 0.750 117 E HN 0.265 nan 8.360 nan 0.000 0.458 118 E N 1.347 121.420 120.200 -0.212 0.000 2.107 118 E HA -0.129 4.187 4.350 -0.056 0.000 0.191 118 E C 1.878 178.313 176.600 -0.275 0.000 0.982 118 E CA 0.780 56.937 56.400 -0.405 0.000 0.809 118 E CB -0.151 28.888 29.700 -1.102 0.000 0.756 118 E HN 0.206 nan 8.360 nan 0.000 0.459 119 I N 0.801 121.255 120.570 -0.195 0.000 2.208 119 I HA -0.286 3.850 4.170 -0.056 0.000 0.245 119 I C 2.190 178.247 176.117 -0.100 0.000 1.097 119 I CA 1.660 62.889 61.300 -0.118 0.000 1.363 119 I CB -0.339 37.621 38.000 -0.067 0.000 1.051 119 I HN 0.219 nan 8.210 nan 0.000 0.413 120 E N 0.417 120.564 120.200 -0.090 0.000 2.110 120 E HA -0.213 4.103 4.350 -0.056 0.000 0.193 120 E C 2.343 178.886 176.600 -0.095 0.000 0.988 120 E CA 0.908 57.262 56.400 -0.076 0.000 0.804 120 E CB -0.086 29.580 29.700 -0.057 0.000 0.745 120 E HN 0.422 nan 8.360 nan 0.000 0.458 121 R N 0.694 121.126 120.500 -0.114 0.000 2.081 121 R HA -0.079 4.227 4.340 -0.056 0.000 0.235 121 R C 2.187 178.385 176.300 -0.170 0.000 1.131 121 R CA 0.896 56.922 56.100 -0.123 0.000 0.960 121 R CB -0.006 30.225 30.300 -0.115 0.000 0.856 121 R HN -0.009 nan 8.270 nan 0.000 0.436 122 K N 0.877 121.174 120.400 -0.172 0.000 2.097 122 K HA -0.139 4.147 4.320 -0.056 0.000 0.205 122 K C 1.886 178.361 176.600 -0.208 0.000 1.050 122 K CA 1.296 57.455 56.287 -0.213 0.000 0.938 122 K CB -0.086 32.353 32.500 -0.102 0.000 0.718 122 K HN 0.339 nan 8.250 nan 0.000 0.442 123 E N 0.695 120.816 120.200 -0.132 0.000 2.077 123 E HA -0.167 4.149 4.350 -0.056 0.000 0.193 123 E C 2.000 178.530 176.600 -0.116 0.000 0.989 123 E CA 0.708 57.048 56.400 -0.100 0.000 0.800 123 E CB 0.095 29.755 29.700 -0.068 0.000 0.746 123 E HN 0.173 nan 8.360 nan 0.000 0.452 124 E N 1.237 121.362 120.200 -0.125 0.000 2.077 124 E HA -0.193 4.124 4.350 -0.056 0.000 0.193 124 E C 1.757 178.267 176.600 -0.149 0.000 0.989 124 E CA 1.278 57.610 56.400 -0.113 0.000 0.800 124 E CB 0.092 29.734 29.700 -0.096 0.000 0.746 124 E HN 0.168 nan 8.360 nan 0.000 0.452 125 K N -0.059 120.185 120.400 -0.260 0.000 2.097 125 K HA -0.025 4.261 4.320 -0.056 0.000 0.205 125 K C 2.387 178.818 176.600 -0.281 0.000 1.050 125 K CA 0.980 57.046 56.287 -0.368 0.000 0.938 125 K CB -0.087 31.915 32.500 -0.830 0.000 0.718 125 K HN 0.134 nan 8.250 nan 0.000 0.442 126 I N 1.509 121.925 120.570 -0.257 0.000 2.179 126 I HA -0.319 3.818 4.170 -0.056 0.000 0.242 126 I C 2.592 178.691 176.117 -0.029 0.000 1.088 126 I CA 1.280 62.556 61.300 -0.040 0.000 1.357 126 I CB -0.229 37.764 38.000 -0.011 0.000 1.051 126 I HN 0.167 nan 8.210 nan 0.000 0.409 127 K N 1.200 121.565 120.400 -0.059 0.000 2.032 127 K HA -0.268 4.018 4.320 -0.056 0.000 0.209 127 K C 2.372 178.939 176.600 -0.055 0.000 1.048 127 K CA 1.778 58.035 56.287 -0.050 0.000 0.927 127 K CB -0.116 32.351 32.500 -0.055 0.000 0.712 127 K HN 0.081 nan 8.250 nan 0.000 0.441 128 R N 0.318 120.782 120.500 -0.060 0.000 2.073 128 R HA -0.128 4.178 4.340 -0.056 0.000 0.234 128 R C 2.395 178.657 176.300 -0.064 0.000 1.134 128 R CA 1.369 57.433 56.100 -0.060 0.000 0.952 128 R CB -0.359 29.916 30.300 -0.041 0.000 0.850 128 R HN 0.262 nan 8.270 nan 0.000 0.433 129 L N 0.297 121.506 121.223 -0.023 0.000 2.093 129 L HA -0.040 4.266 4.340 -0.056 0.000 0.208 129 L C 1.919 178.745 176.870 -0.073 0.000 1.085 129 L CA 1.820 56.634 54.840 -0.043 0.000 0.755 129 L CB -0.521 41.551 42.059 0.021 0.000 0.904 129 L HN 0.108 nan 8.230 nan 0.000 0.435 130 S N -0.342 115.334 115.700 -0.041 0.000 2.368 130 S HA -0.187 4.249 4.470 -0.056 0.000 0.225 130 S C 1.766 176.325 174.600 -0.068 0.000 1.030 130 S CA 1.539 59.717 58.200 -0.037 0.000 0.999 130 S CB -0.287 62.902 63.200 -0.019 0.000 0.844 130 S HN 0.568 nan 8.310 nan 0.000 0.459 131 E N 1.143 121.287 120.200 -0.094 0.000 2.106 131 E HA -0.080 4.236 4.350 -0.056 0.000 0.192 131 E C 1.821 178.293 176.600 -0.213 0.000 0.984 131 E CA 0.737 57.064 56.400 -0.122 0.000 0.806 131 E CB -0.145 29.488 29.700 -0.112 0.000 0.750 131 E HN 0.370 nan 8.360 nan 0.000 0.458 132 N N 0.960 119.472 118.700 -0.314 0.000 2.188 132 N HA -0.131 4.575 4.740 -0.056 0.000 0.184 132 N C 1.962 177.178 175.510 -0.490 0.000 1.018 132 N CA 0.580 53.230 53.050 -0.666 0.000 0.858 132 N CB -0.162 37.755 38.487 -0.950 0.000 0.989 132 N HN 0.111 nan 8.380 nan 0.000 0.426 133 L N 1.978 123.119 121.223 -0.136 0.000 2.012 133 L HA -0.138 4.168 4.340 -0.056 0.000 0.210 133 L C 2.247 179.160 176.870 0.071 0.000 1.073 133 L CA 1.829 56.728 54.840 0.099 0.000 0.748 133 L CB -0.730 41.368 42.059 0.065 0.000 0.891 133 L HN 0.166 nan 8.230 nan 0.000 0.431 134 E N -0.368 119.824 120.200 -0.013 0.000 2.051 134 E HA -0.245 4.071 4.350 -0.056 0.000 0.192 134 E C 2.224 178.823 176.600 -0.001 0.000 0.991 134 E CA 1.943 58.341 56.400 -0.003 0.000 0.799 134 E CB -0.263 29.420 29.700 -0.027 0.000 0.748 134 E HN 0.651 nan 8.360 nan 0.000 0.449 135 I N -0.089 120.435 120.570 -0.076 0.000 2.179 135 I HA -0.264 3.872 4.170 -0.056 0.000 0.242 135 I C 2.175 178.319 176.117 0.045 0.000 1.088 135 I CA 0.818 62.073 61.300 -0.075 0.000 1.357 135 I CB -0.410 37.471 38.000 -0.199 0.000 1.051 135 I HN 0.342 nan 8.210 nan 0.000 0.409 136 W N 1.646 122.960 121.300 0.024 0.000 2.342 136 W HA -0.182 4.442 4.660 -0.061 0.000 0.297 136 W C 2.579 179.111 176.519 0.022 0.000 1.213 136 W CA 1.136 58.498 57.345 0.029 0.000 1.251 136 W CB -0.863 28.620 29.460 0.039 0.000 1.136 136 W HN 0.133 nan 8.180 nan 0.000 0.526 137 K N 0.165 120.712 120.400 0.245 0.000 2.057 137 K HA -0.160 4.126 4.320 -0.056 0.000 0.206 137 K C 2.068 178.729 176.600 0.101 0.000 1.050 137 K CA 1.381 57.754 56.287 0.143 0.000 0.935 137 K CB -0.366 32.197 32.500 0.105 0.000 0.715 137 K HN -0.089 nan 8.250 nan 0.000 0.439 138 K N 1.385 121.835 120.400 0.084 0.000 2.103 138 K HA -0.163 4.123 4.320 -0.056 0.000 0.207 138 K C 1.374 178.013 176.600 0.066 0.000 1.048 138 K CA 1.528 57.850 56.287 0.057 0.000 0.930 138 K CB 0.136 32.657 32.500 0.036 0.000 0.716 138 K HN -0.003 nan 8.250 nan 0.000 0.444 139 K N -0.861 119.596 120.400 0.095 0.000 2.486 139 K HA 0.034 4.320 4.320 -0.056 0.000 0.194 139 K C 0.724 177.376 176.600 0.087 0.000 1.033 139 K CA 0.565 56.909 56.287 0.095 0.000 1.004 139 K CB 0.322 32.901 32.500 0.133 0.000 0.798 139 K HN 0.438 nan 8.250 nan 0.000 0.495 140 G N 2.114 110.965 108.800 0.086 0.000 2.198 140 G HA2 -0.292 3.634 3.960 -0.056 0.000 0.260 140 G HA3 -0.292 3.634 3.960 -0.056 0.000 0.260 140 G C 0.317 175.250 174.900 0.056 0.000 1.025 140 G CA 0.561 45.698 45.100 0.062 0.000 0.769 140 G HN 0.487 nan 8.290 nan 0.000 0.507 141 E N -1.436 118.812 120.200 0.080 0.000 2.431 141 E HA 0.213 4.529 4.350 -0.056 0.000 0.200 141 E C 1.067 177.642 176.600 -0.041 0.000 0.995 141 E CA -0.493 55.926 56.400 0.031 0.000 0.915 141 E CB 0.535 30.277 29.700 0.071 0.000 0.930 141 E HN 0.410 nan 8.360 nan 0.000 0.496 142 L N 3.003 124.232 121.223 0.010 0.000 2.500 142 L HA 0.046 4.352 4.340 -0.056 0.000 0.272 142 L C 0.364 177.208 176.870 -0.043 0.000 1.149 142 L CA 0.321 55.140 54.840 -0.036 0.000 0.897 142 L CB 0.444 42.551 42.059 0.080 0.000 1.178 142 L HN -0.039 nan 8.230 nan 0.000 0.473 143 T N 2.648 117.149 114.554 -0.087 0.000 2.899 143 T HA 0.424 4.741 4.350 -0.056 0.000 0.284 143 T C -1.775 172.900 174.700 -0.042 0.000 1.004 143 T CA -1.560 60.503 62.100 -0.061 0.000 1.043 143 T CB 1.122 69.942 68.868 -0.080 0.000 1.013 143 T HN 0.477 nan 8.240 nan 0.000 0.518 144 P HA -0.113 nan 4.420 nan 0.000 0.215 144 P C 1.866 179.151 177.300 -0.024 0.000 1.153 144 P CA 1.692 64.781 63.100 -0.017 0.000 0.853 144 P CB -0.292 31.399 31.700 -0.015 0.000 0.788 145 T N -3.221 111.309 114.554 -0.041 0.000 2.821 145 T HA -0.159 4.157 4.350 -0.056 0.000 0.267 145 T C 1.889 176.551 174.700 -0.062 0.000 1.046 145 T CA 0.988 63.056 62.100 -0.053 0.000 1.139 145 T CB -1.027 67.799 68.868 -0.070 0.000 0.871 145 T HN 0.169 nan 8.240 nan 0.000 0.454 146 Q N 0.850 120.606 119.800 -0.075 0.000 2.084 146 Q HA -0.120 4.186 4.340 -0.056 0.000 0.202 146 Q C 2.424 178.425 176.000 0.001 0.000 0.978 146 Q CA 1.675 57.435 55.803 -0.071 0.000 0.844 146 Q CB -0.203 28.444 28.738 -0.152 0.000 0.898 146 Q HN 0.729 nan 8.270 nan 0.000 0.426 147 E N 0.732 120.935 120.200 0.005 0.000 2.085 147 E HA -0.217 4.099 4.350 -0.056 0.000 0.194 147 E C 1.848 178.476 176.600 0.047 0.000 0.994 147 E CA 1.010 57.433 56.400 0.038 0.000 0.801 147 E CB -0.064 29.654 29.700 0.031 0.000 0.743 147 E HN 0.343 nan 8.360 nan 0.000 0.453 148 I N 0.970 121.558 120.570 0.030 0.000 2.163 148 I HA -0.304 3.832 4.170 -0.056 0.000 0.243 148 I C 2.803 178.971 176.117 0.084 0.000 1.085 148 I CA 1.758 63.087 61.300 0.048 0.000 1.347 148 I CB -0.660 37.353 38.000 0.023 0.000 1.044 148 I HN 0.327 nan 8.210 nan 0.000 0.408 149 T N -0.538 114.049 114.554 0.055 0.000 2.833 149 T HA -0.111 4.205 4.350 -0.056 0.000 0.269 149 T C 1.801 176.662 174.700 0.269 0.000 1.054 149 T CA 1.098 63.259 62.100 0.102 0.000 1.135 149 T CB -0.612 68.274 68.868 0.030 0.000 0.869 149 T HN 0.304 nan 8.240 nan 0.000 0.466 150 I N 0.750 121.412 120.570 0.153 0.000 2.286 150 I HA -0.070 4.066 4.170 -0.056 0.000 0.245 150 I C 2.878 179.020 176.117 0.041 0.000 1.104 150 I CA 1.213 62.507 61.300 -0.011 0.000 1.397 150 I CB -0.297 37.701 38.000 -0.005 0.000 1.072 150 I HN 0.218 nan 8.210 nan 0.000 0.417 151 K N 0.101 120.550 120.400 0.082 0.000 2.057 151 K HA -0.243 4.044 4.320 -0.056 0.000 0.207 151 K C 2.220 178.882 176.600 0.105 0.000 1.049 151 K CA 1.671 58.002 56.287 0.074 0.000 0.931 151 K CB -0.334 32.204 32.500 0.064 0.000 0.714 151 K HN 0.217 nan 8.250 nan 0.000 0.440 152 Y N 1.179 121.481 120.300 0.004 0.000 2.114 152 Y HA -0.169 4.346 4.550 -0.059 0.000 0.284 152 Y C 2.256 178.131 175.900 -0.041 0.000 1.143 152 Y CA 1.760 59.855 58.100 -0.007 0.000 1.135 152 Y CB -0.849 37.621 38.460 0.016 0.000 0.980 152 Y HN 0.037 nan 8.280 nan 0.000 0.499 153 G N 0.309 109.299 108.800 0.317 0.000 2.446 153 G HA2 -0.250 3.676 3.960 -0.056 0.000 0.217 153 G HA3 -0.250 3.676 3.960 -0.056 0.000 0.217 153 G C 1.748 176.532 174.900 -0.194 0.000 1.168 153 G CA 1.257 46.397 45.100 0.066 0.000 0.771 153 G HN 0.457 nan 8.290 nan 0.000 0.551 154 L N 0.631 121.839 121.223 -0.024 0.000 2.046 154 L HA -0.057 4.249 4.340 -0.056 0.000 0.208 154 L C 3.441 180.325 176.870 0.022 0.000 1.077 154 L CA 1.020 55.891 54.840 0.052 0.000 0.747 154 L CB -0.447 41.645 42.059 0.054 0.000 0.896 154 L HN 0.310 nan 8.230 nan 0.000 0.432 155 A N -0.511 122.293 122.820 -0.027 0.000 1.908 155 A HA -0.307 3.979 4.320 -0.056 0.000 0.218 155 A C 2.241 179.775 177.584 -0.083 0.000 1.181 155 A CA 2.003 54.006 52.037 -0.056 0.000 0.627 155 A CB -0.596 18.344 19.000 -0.099 0.000 0.818 155 A HN 0.479 nan 8.150 nan 0.000 0.445 156 Q N -1.734 117.973 119.800 -0.155 0.000 2.030 156 Q HA -0.223 4.083 4.340 -0.056 0.000 0.204 156 Q C 1.930 177.914 176.000 -0.028 0.000 0.986 156 Q CA 2.126 57.829 55.803 -0.166 0.000 0.843 156 Q CB -0.304 28.284 28.738 -0.250 0.000 0.904 156 Q HN 0.726 nan 8.270 nan 0.000 0.420 157 Y N 0.584 120.908 120.300 0.039 0.000 2.145 157 Y HA -0.156 4.356 4.550 -0.063 0.000 0.286 157 Y C 2.133 178.040 175.900 0.012 0.000 1.145 157 Y CA 1.228 59.349 58.100 0.035 0.000 1.148 157 Y CB -0.275 38.211 38.460 0.043 0.000 0.981 157 Y HN 0.091 nan 8.280 nan 0.000 0.507 158 K N -0.092 120.410 120.400 0.169 0.000 2.097 158 K HA -0.119 4.168 4.320 -0.056 0.000 0.205 158 K C 2.303 178.935 176.600 0.053 0.000 1.050 158 K CA 1.527 57.868 56.287 0.089 0.000 0.938 158 K CB -0.282 32.254 32.500 0.060 0.000 0.718 158 K HN 0.354 nan 8.250 nan 0.000 0.442 159 S N 0.763 116.484 115.700 0.035 0.000 2.368 159 S HA -0.155 4.282 4.470 -0.056 0.000 0.224 159 S C 2.260 176.880 174.600 0.032 0.000 1.029 159 S CA 1.678 59.887 58.200 0.015 0.000 0.988 159 S CB -0.882 62.308 63.200 -0.017 0.000 0.838 159 S HN 0.406 nan 8.310 nan 0.000 0.462 160 T N 0.258 114.843 114.554 0.052 0.000 2.857 160 T HA 0.063 4.379 4.350 -0.056 0.000 0.266 160 T C 1.763 176.500 174.700 0.062 0.000 1.048 160 T CA 1.181 63.323 62.100 0.071 0.000 1.139 160 T CB -0.470 68.459 68.868 0.101 0.000 0.874 160 T HN 0.498 nan 8.240 nan 0.000 0.455 161 K N 1.476 121.909 120.400 0.055 0.000 2.063 161 K HA -0.163 4.123 4.320 -0.056 0.000 0.208 161 K C 2.479 179.094 176.600 0.025 0.000 1.048 161 K CA 1.588 57.890 56.287 0.024 0.000 0.928 161 K CB -0.207 32.306 32.500 0.022 0.000 0.713 161 K HN 0.395 nan 8.250 nan 0.000 0.442 162 K N 0.256 120.674 120.400 0.030 0.000 2.063 162 K HA -0.122 4.164 4.320 -0.056 0.000 0.208 162 K C 1.835 178.453 176.600 0.030 0.000 1.048 162 K CA 1.459 57.761 56.287 0.025 0.000 0.928 162 K CB -0.036 32.476 32.500 0.021 0.000 0.713 162 K HN 0.014 nan 8.250 nan 0.000 0.442 163 V N 1.527 121.465 119.914 0.040 0.000 2.332 163 V HA -0.274 3.812 4.120 -0.056 0.000 0.248 163 V C 2.251 178.380 176.094 0.060 0.000 1.055 163 V CA 1.790 64.120 62.300 0.050 0.000 1.038 163 V CB -0.371 31.490 31.823 0.064 0.000 0.651 163 V HN 0.344 nan 8.190 nan 0.000 0.450 164 L N -0.617 120.645 121.223 0.065 0.000 2.056 164 L HA -0.161 4.145 4.340 -0.056 0.000 0.207 164 L C 2.555 179.453 176.870 0.047 0.000 1.078 164 L CA 1.576 56.459 54.840 0.073 0.000 0.749 164 L CB -0.681 41.411 42.059 0.055 0.000 0.901 164 L HN 0.378 nan 8.230 nan 0.000 0.433 165 E N 0.318 120.536 120.200 0.029 0.000 2.085 165 E HA -0.249 4.067 4.350 -0.056 0.000 0.194 165 E C 2.062 178.677 176.600 0.023 0.000 0.994 165 E CA 1.373 57.786 56.400 0.021 0.000 0.801 165 E CB -0.063 29.645 29.700 0.014 0.000 0.743 165 E HN 0.519 nan 8.360 nan 0.000 0.453 166 E N 0.450 120.665 120.200 0.026 0.000 2.153 166 E HA -0.224 4.092 4.350 -0.056 0.000 0.194 166 E C 2.011 178.627 176.600 0.026 0.000 0.988 166 E CA 1.006 57.419 56.400 0.023 0.000 0.811 166 E CB 0.033 29.746 29.700 0.022 0.000 0.746 166 E HN 0.111 nan 8.360 nan 0.000 0.466 167 E N 1.234 121.456 120.200 0.036 0.000 2.051 167 E HA -0.145 4.171 4.350 -0.056 0.000 0.192 167 E C 1.897 178.517 176.600 0.034 0.000 0.991 167 E CA 1.012 57.435 56.400 0.039 0.000 0.799 167 E CB -0.228 29.506 29.700 0.057 0.000 0.748 167 E HN 0.207 nan 8.360 nan 0.000 0.449 168 L N -0.097 121.147 121.223 0.035 0.000 2.131 168 L HA -0.086 4.220 4.340 -0.056 0.000 0.210 168 L C 2.342 179.224 176.870 0.020 0.000 1.092 168 L CA 0.987 55.844 54.840 0.029 0.000 0.759 168 L CB -0.507 41.568 42.059 0.027 0.000 0.903 168 L HN 0.220 nan 8.230 nan 0.000 0.435 169 A N -1.066 121.765 122.820 0.018 0.000 2.168 169 A HA -0.018 4.268 4.320 -0.056 0.000 0.215 169 A C 0.752 178.343 177.584 0.013 0.000 1.152 169 A CA 0.524 52.569 52.037 0.014 0.000 0.716 169 A CB -0.047 18.960 19.000 0.012 0.000 0.794 169 A HN 0.353 nan 8.150 nan 0.000 0.465 170 K N 0.000 120.409 120.400 0.015 0.000 2.780 170 K HA 0.000 4.286 4.320 -0.056 0.000 0.191 170 K CA 0.000 56.294 56.287 0.012 0.000 0.838 170 K CB 0.000 32.506 32.500 0.009 0.000 1.064 170 K HN 0.000 nan 8.250 nan 0.000 0.543