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 1qol_1_G DATA FIRST_RESID 29 DATA SEQUENCE MELTLYNGEK KTFYSRPNNH DNAWLNAILQ LFRYVEEPFF DWVYSSPENL DATA SEQUENCE TLEAIKQLED LTGLELHEGG PPALVIWNIK HLLHTGIGTA SRPSEVCVVD DATA SEQUENCE GTDMCLADFH AGIFLKGQEH AVFACVTSNG WYAIDDEDFY PWTPDPSDVL DATA SEQUENCE VFVPYDQEPL NGEWKAKVQR KLK 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 29 M HA 0.000 nan 4.480 nan 0.000 0.227 29 M C 0.000 176.199 176.300 -0.169 0.000 1.140 29 M CA 0.000 55.077 55.300 -0.373 0.000 0.988 29 M CB 0.000 32.035 32.600 -0.941 0.000 1.302 30 E N 1.225 121.352 120.200 -0.121 0.000 2.367 30 E HA 0.743 5.094 4.350 0.002 0.000 0.273 30 E C -2.159 174.456 176.600 0.026 0.000 0.903 30 E CA -0.624 55.785 56.400 0.015 0.000 0.764 30 E CB 2.384 32.081 29.700 -0.005 0.000 1.252 30 E HN 0.637 nan 8.360 nan 0.000 0.446 31 L N 1.705 123.015 121.223 0.144 0.000 2.401 31 L HA 0.466 4.808 4.340 0.002 0.000 0.266 31 L C -0.523 176.408 176.870 0.101 0.000 0.991 31 L CA -0.966 53.923 54.840 0.082 0.000 0.818 31 L CB 2.291 44.412 42.059 0.103 0.000 1.321 31 L HN 0.484 nan 8.230 nan 0.000 0.413 32 T N 3.476 118.053 114.554 0.039 0.000 2.771 32 T HA 0.597 4.948 4.350 0.002 0.000 0.291 32 T C 0.050 174.786 174.700 0.060 0.000 0.954 32 T CA -0.385 61.738 62.100 0.037 0.000 1.045 32 T CB 0.950 69.823 68.868 0.009 0.000 0.917 32 T HN 0.259 nan 8.240 nan 0.000 0.484 33 L N 2.444 123.709 121.223 0.070 0.000 2.358 33 L HA 0.365 4.706 4.340 0.002 0.000 0.268 33 L C 1.793 178.680 176.870 0.030 0.000 1.032 33 L CA -1.237 53.677 54.840 0.123 0.000 0.805 33 L CB 0.481 42.674 42.059 0.222 0.000 1.253 33 L HN 0.776 nan 8.230 nan 0.000 0.452 34 Y N 1.168 121.463 120.300 -0.007 0.000 2.264 34 Y HA -0.319 4.233 4.550 0.002 0.000 0.282 34 Y C 1.574 177.466 175.900 -0.012 0.000 1.204 34 Y CA 1.771 59.862 58.100 -0.015 0.000 1.228 34 Y CB -1.036 37.426 38.460 0.003 0.000 0.971 34 Y HN 0.765 nan 8.280 nan 0.000 0.538 35 N N -0.382 117.719 118.700 -0.999 0.000 2.235 35 N HA 0.257 4.998 4.740 0.002 0.000 0.209 35 N C 1.486 176.794 175.510 -0.336 0.000 1.122 35 N CA 0.559 53.150 53.050 -0.765 0.000 0.845 35 N CB 0.377 38.280 38.487 -0.973 0.000 1.004 35 N HN 0.652 nan 8.380 nan 0.000 0.499 36 G N 0.682 109.349 108.800 -0.221 0.000 2.358 36 G HA2 -0.369 3.592 3.960 0.002 0.000 0.224 36 G HA3 -0.369 3.592 3.960 0.002 0.000 0.224 36 G C -0.026 174.819 174.900 -0.090 0.000 1.073 36 G CA 0.241 45.271 45.100 -0.116 0.000 0.635 36 G HN 0.689 nan 8.290 nan 0.000 0.509 37 E N 1.433 121.561 120.200 -0.121 0.000 2.556 37 E HA 0.255 4.606 4.350 0.002 0.000 0.273 37 E C 0.124 176.710 176.600 -0.023 0.000 1.123 37 E CA 0.677 57.032 56.400 -0.075 0.000 1.033 37 E CB 0.211 29.855 29.700 -0.094 0.000 1.025 37 E HN 0.470 nan 8.360 nan 0.000 0.465 38 K N 1.951 122.346 120.400 -0.009 0.000 2.318 38 K HA 0.451 4.772 4.320 0.002 0.000 0.249 38 K C -0.871 175.742 176.600 0.021 0.000 0.942 38 K CA -0.918 55.380 56.287 0.019 0.000 0.808 38 K CB 2.034 34.536 32.500 0.003 0.000 1.189 38 K HN 0.444 nan 8.250 nan 0.000 0.428 39 K N 0.595 121.032 120.400 0.063 0.000 2.568 39 K HA 0.317 4.638 4.320 0.002 0.000 0.273 39 K C -1.519 175.059 176.600 -0.036 0.000 0.951 39 K CA -0.441 55.840 56.287 -0.009 0.000 0.854 39 K CB 2.206 34.719 32.500 0.021 0.000 1.424 39 K HN 0.497 nan 8.250 nan 0.000 0.427 40 T N 2.123 116.500 114.554 -0.294 0.000 2.888 40 T HA 0.631 4.983 4.350 0.002 0.000 0.284 40 T C -1.345 172.890 174.700 -0.775 0.000 1.017 40 T CA -0.327 61.573 62.100 -0.333 0.000 1.022 40 T CB 0.344 69.027 68.868 -0.309 0.000 1.013 40 T HN 0.309 nan 8.240 nan 0.000 0.465 41 F N 1.971 121.849 119.950 -0.121 0.000 2.507 41 F HA 0.474 5.002 4.527 0.002 0.000 0.328 41 F C -0.844 175.044 175.800 0.146 0.000 1.136 41 F CA -1.137 56.918 58.000 0.091 0.000 0.930 41 F CB 1.155 40.439 39.000 0.473 0.000 1.166 41 F HN 0.438 nan 8.300 nan 0.000 0.436 42 Y N 1.211 121.690 120.300 0.298 0.000 2.320 42 Y HA 0.423 4.974 4.550 0.002 0.000 0.334 42 Y C 0.917 176.965 175.900 0.247 0.000 1.055 42 Y CA -1.164 57.010 58.100 0.124 0.000 1.143 42 Y CB 1.010 39.334 38.460 -0.226 0.000 1.193 42 Y HN 0.501 nan 8.280 nan 0.000 0.477 43 S N 3.374 119.342 115.700 0.446 0.000 2.592 43 S HA 0.326 4.797 4.470 0.002 0.000 0.256 43 S C -0.016 174.686 174.600 0.170 0.000 1.369 43 S CA -0.267 58.113 58.200 0.299 0.000 0.984 43 S CB 0.226 63.586 63.200 0.265 0.000 0.919 43 S HN 0.546 nan 8.310 nan 0.000 0.576 44 R N 1.079 121.634 120.500 0.091 0.000 2.542 44 R HA 0.278 4.620 4.340 0.002 0.000 0.284 44 R C -3.066 173.240 176.300 0.010 0.000 1.167 44 R CA -1.490 54.638 56.100 0.047 0.000 1.000 44 R CB 1.771 32.094 30.300 0.039 0.000 1.229 44 R HN 0.378 nan 8.270 nan 0.000 0.416 45 P HA 0.003 nan 4.420 nan 0.000 0.271 45 P C -0.492 176.793 177.300 -0.025 0.000 1.244 45 P CA -0.292 62.806 63.100 -0.004 0.000 0.793 45 P CB 0.557 32.257 31.700 -0.001 0.000 0.984 46 N N 1.197 119.877 118.700 -0.034 0.000 2.752 46 N HA 0.111 4.853 4.740 0.002 0.000 0.260 46 N C -0.199 175.260 175.510 -0.085 0.000 1.562 46 N CA -0.127 52.899 53.050 -0.040 0.000 0.788 46 N CB -0.466 38.021 38.487 -0.000 0.000 1.192 46 N HN 0.185 nan 8.380 nan 0.000 0.503 47 N N 0.067 118.646 118.700 -0.201 0.000 2.415 47 N HA -0.022 4.720 4.740 0.002 0.000 0.176 47 N C -0.502 174.697 175.510 -0.518 0.000 1.042 47 N CA 0.775 53.575 53.050 -0.418 0.000 0.902 47 N CB 0.264 38.371 38.487 -0.633 0.000 0.986 47 N HN 0.531 nan 8.380 nan 0.000 0.447 48 H N 0.653 119.742 119.070 0.031 0.000 2.348 48 H HA 0.252 4.810 4.556 0.003 0.000 0.232 48 H C -0.732 174.657 175.328 0.101 0.000 1.419 48 H CA -0.787 55.302 56.048 0.067 0.000 1.416 48 H CB -0.144 29.663 29.762 0.075 0.000 1.510 48 H HN -0.147 nan 8.280 nan 0.000 0.507 49 D N 1.309 121.816 120.400 0.178 0.000 2.793 49 D HA -0.267 4.374 4.640 0.002 0.000 0.228 49 D C 0.495 176.954 176.300 0.266 0.000 1.168 49 D CA 1.051 55.187 54.000 0.227 0.000 0.650 49 D CB -0.830 40.127 40.800 0.261 0.000 1.052 49 D HN 0.827 nan 8.370 nan 0.000 0.420 50 N N -0.920 117.789 118.700 0.015 0.000 2.398 50 N HA 0.099 4.841 4.740 0.002 0.000 0.188 50 N C 1.787 176.849 175.510 -0.747 0.000 1.122 50 N CA 0.471 53.236 53.050 -0.474 0.000 0.866 50 N CB 0.141 38.428 38.487 -0.333 0.000 0.970 50 N HN 0.251 nan 8.380 nan 0.000 0.462 51 A N 3.214 125.839 122.820 -0.325 0.000 1.909 51 A HA -0.228 4.093 4.320 0.002 0.000 0.221 51 A C 1.995 179.349 177.584 -0.384 0.000 1.223 51 A CA 1.956 53.811 52.037 -0.304 0.000 0.658 51 A CB -1.667 17.149 19.000 -0.306 0.000 0.831 51 A HN 0.757 nan 8.150 nan 0.000 0.462 52 W N -0.557 120.652 121.300 -0.152 0.000 2.308 52 W HA -0.203 4.459 4.660 0.002 0.000 0.301 52 W C 1.559 177.976 176.519 -0.170 0.000 1.220 52 W CA 1.488 58.745 57.345 -0.147 0.000 1.240 52 W CB -1.288 28.108 29.460 -0.107 0.000 1.142 52 W HN 0.361 nan 8.180 nan 0.000 0.521 53 L N 2.794 123.209 121.223 -1.346 0.000 2.095 53 L HA -0.053 4.288 4.340 0.002 0.000 0.204 53 L C 2.254 178.694 176.870 -0.716 0.000 1.080 53 L CA 1.883 55.961 54.840 -1.270 0.000 0.759 53 L CB -1.336 39.479 42.059 -2.073 0.000 0.914 53 L HN -0.145 nan 8.230 nan 0.000 0.439 54 N N 0.905 119.248 118.700 -0.595 0.000 2.069 54 N HA -0.191 4.550 4.740 0.002 0.000 0.191 54 N C 1.895 177.213 175.510 -0.321 0.000 1.031 54 N CA 1.679 54.509 53.050 -0.367 0.000 0.852 54 N CB -0.642 37.691 38.487 -0.257 0.000 1.018 54 N HN 0.489 nan 8.380 nan 0.000 0.423 55 A N 2.120 124.770 122.820 -0.283 0.000 1.884 55 A HA -0.189 4.132 4.320 0.002 0.000 0.219 55 A C 2.398 179.795 177.584 -0.312 0.000 1.197 55 A CA 1.510 53.437 52.037 -0.183 0.000 0.637 55 A CB -1.006 17.929 19.000 -0.108 0.000 0.827 55 A HN 0.248 nan 8.150 nan 0.000 0.450 56 I N -0.682 119.647 120.570 -0.401 0.000 2.163 56 I HA -0.295 3.877 4.170 0.002 0.000 0.243 56 I C 2.463 178.074 176.117 -0.844 0.000 1.085 56 I CA 1.457 62.354 61.300 -0.672 0.000 1.347 56 I CB -0.405 37.259 38.000 -0.560 0.000 1.044 56 I HN 0.310 nan 8.210 nan 0.000 0.408 57 L N -0.125 120.763 121.223 -0.559 0.000 2.046 57 L HA -0.240 4.101 4.340 0.002 0.000 0.208 57 L C 2.757 179.326 176.870 -0.502 0.000 1.077 57 L CA 1.260 55.855 54.840 -0.407 0.000 0.747 57 L CB -0.587 41.287 42.059 -0.308 0.000 0.896 57 L HN 0.302 nan 8.230 nan 0.000 0.432 58 Q N -0.600 118.923 119.800 -0.461 0.000 2.046 58 Q HA -0.174 4.167 4.340 0.002 0.000 0.200 58 Q C 2.285 177.799 176.000 -0.811 0.000 0.975 58 Q CA 1.257 56.757 55.803 -0.505 0.000 0.836 58 Q CB -0.573 27.911 28.738 -0.424 0.000 0.896 58 Q HN 0.332 nan 8.270 nan 0.000 0.428 59 L N 0.397 121.093 121.223 -0.878 0.000 2.043 59 L HA -0.166 4.175 4.340 0.002 0.000 0.212 59 L C 2.036 178.805 176.870 -0.167 0.000 1.075 59 L CA 1.727 56.182 54.840 -0.642 0.000 0.752 59 L CB -0.855 40.998 42.059 -0.343 0.000 0.891 59 L HN 0.022 nan 8.230 nan 0.000 0.432 60 F N -0.026 119.809 119.950 -0.192 0.000 2.102 60 F HA -0.154 4.374 4.527 0.002 0.000 0.298 60 F C 2.758 178.479 175.800 -0.132 0.000 1.105 60 F CA 1.469 59.406 58.000 -0.105 0.000 1.239 60 F CB -1.197 37.752 39.000 -0.084 0.000 0.991 60 F HN 0.155 nan 8.300 nan 0.000 0.474 61 R N -0.132 120.295 120.500 -0.121 0.000 2.127 61 R HA -0.238 4.104 4.340 0.002 0.000 0.238 61 R C 2.050 178.337 176.300 -0.021 0.000 1.134 61 R CA 1.446 57.409 56.100 -0.228 0.000 0.975 61 R CB -1.483 28.473 30.300 -0.573 0.000 0.865 61 R HN 0.363 nan 8.270 nan 0.000 0.447 62 Y N 0.430 120.747 120.300 0.029 0.000 2.090 62 Y HA -0.162 4.389 4.550 0.002 0.000 0.274 62 Y C 2.156 178.172 175.900 0.194 0.000 1.110 62 Y CA 2.393 60.645 58.100 0.254 0.000 1.092 62 Y CB -0.689 37.989 38.460 0.364 0.000 0.992 62 Y HN -0.050 nan 8.280 nan 0.000 0.479 63 V N -0.927 119.191 119.914 0.340 0.000 2.660 63 V HA -0.240 3.881 4.120 0.002 0.000 0.257 63 V C 0.611 176.777 176.094 0.119 0.000 1.088 63 V CA 1.907 64.342 62.300 0.224 0.000 1.106 63 V CB -1.111 30.888 31.823 0.293 0.000 0.686 63 V HN 0.662 nan 8.190 nan 0.000 0.481 64 E N -0.272 119.985 120.200 0.095 0.000 2.399 64 E HA -0.174 4.178 4.350 0.002 0.000 0.273 64 E C 0.039 176.690 176.600 0.085 0.000 1.059 64 E CA 0.753 57.188 56.400 0.059 0.000 0.789 64 E CB -1.213 28.514 29.700 0.046 0.000 1.327 64 E HN 0.892 nan 8.360 nan 0.000 0.398 65 E N 0.577 120.821 120.200 0.073 0.000 2.134 65 E HA 0.283 4.634 4.350 0.002 0.000 0.278 65 E C -1.995 174.559 176.600 -0.078 0.000 0.959 65 E CA -2.263 54.119 56.400 -0.030 0.000 0.783 65 E CB 1.129 30.684 29.700 -0.241 0.000 1.095 65 E HN -0.132 nan 8.360 nan 0.000 0.399 66 P HA -0.022 nan 4.420 nan 0.000 0.219 66 P C 0.772 178.043 177.300 -0.048 0.000 1.150 66 P CA 0.441 63.515 63.100 -0.044 0.000 0.814 66 P CB -0.004 31.651 31.700 -0.074 0.000 0.787 67 F N -0.616 119.166 119.950 -0.280 0.000 2.064 67 F HA -0.269 4.259 4.527 0.002 0.000 0.292 67 F C 1.591 177.230 175.800 -0.269 0.000 1.107 67 F CA 1.896 59.707 58.000 -0.315 0.000 1.243 67 F CB -0.876 37.817 39.000 -0.512 0.000 0.949 67 F HN -0.144 nan 8.300 nan 0.000 0.506 68 F N 0.082 120.066 119.950 0.058 0.000 2.660 68 F HA 0.112 4.640 4.527 0.002 0.000 0.297 68 F C 1.524 177.203 175.800 -0.201 0.000 1.132 68 F CA 0.026 57.935 58.000 -0.151 0.000 1.372 68 F CB -0.678 38.321 39.000 -0.003 0.000 1.003 68 F HN -0.024 nan 8.300 nan 0.000 0.524 69 D N 0.850 121.312 120.400 0.103 0.000 2.157 69 D HA -0.279 4.362 4.640 0.002 0.000 0.191 69 D C 2.274 178.724 176.300 0.250 0.000 1.004 69 D CA 2.433 56.548 54.000 0.191 0.000 0.854 69 D CB -0.135 40.763 40.800 0.163 0.000 0.936 69 D HN 0.412 nan 8.370 nan 0.000 0.446 70 W N 0.540 121.916 121.300 0.128 0.000 2.329 70 W HA -0.177 4.484 4.660 0.001 0.000 0.324 70 W C 1.979 178.602 176.519 0.175 0.000 1.222 70 W CA 0.855 58.266 57.345 0.110 0.000 1.270 70 W CB -1.674 27.813 29.460 0.046 0.000 1.167 70 W HN -0.106 nan 8.180 nan 0.000 0.467 71 V N 1.350 121.104 119.914 -0.267 0.000 2.313 71 V HA -0.389 3.732 4.120 0.002 0.000 0.253 71 V C 2.335 178.467 176.094 0.064 0.000 1.070 71 V CA 2.598 64.773 62.300 -0.209 0.000 1.057 71 V CB -1.682 29.892 31.823 -0.415 0.000 0.653 71 V HN 0.164 nan 8.190 nan 0.000 0.450 72 Y N 1.733 122.020 120.300 -0.020 0.000 2.113 72 Y HA -0.192 4.360 4.550 0.003 0.000 0.269 72 Y C 2.842 178.815 175.900 0.122 0.000 1.098 72 Y CA 1.777 59.912 58.100 0.057 0.000 1.083 72 Y CB -0.775 37.734 38.460 0.081 0.000 0.997 72 Y HN 0.216 nan 8.280 nan 0.000 0.476 73 S N 0.323 116.116 115.700 0.154 0.000 2.465 73 S HA -0.121 4.351 4.470 0.002 0.000 0.241 73 S C 0.896 175.491 174.600 -0.007 0.000 1.000 73 S CA 0.689 58.918 58.200 0.049 0.000 0.964 73 S CB -1.121 62.166 63.200 0.145 0.000 0.763 73 S HN 0.519 nan 8.310 nan 0.000 0.512 74 S N 2.348 118.085 115.700 0.061 0.000 2.562 74 S HA 0.171 4.642 4.470 0.002 0.000 0.281 74 S C -1.323 173.269 174.600 -0.013 0.000 1.333 74 S CA -1.106 57.129 58.200 0.058 0.000 1.052 74 S CB 0.596 63.885 63.200 0.149 0.000 0.884 74 S HN 0.166 nan 8.310 nan 0.000 0.506 75 P HA 0.036 nan 4.420 nan 0.000 0.229 75 P C 0.025 177.317 177.300 -0.013 0.000 1.160 75 P CA 0.682 63.751 63.100 -0.052 0.000 0.777 75 P CB 0.192 31.863 31.700 -0.049 0.000 0.814 76 E N 0.552 120.766 120.200 0.024 0.000 2.248 76 E HA 0.149 4.501 4.350 0.002 0.000 0.272 76 E C -0.019 176.617 176.600 0.060 0.000 1.008 76 E CA -0.671 55.756 56.400 0.046 0.000 0.856 76 E CB 0.779 30.517 29.700 0.063 0.000 1.120 76 E HN 0.042 nan 8.360 nan 0.000 0.397 77 N N 3.051 121.788 118.700 0.062 0.000 3.103 77 N HA 0.008 4.749 4.740 0.002 0.000 0.305 77 N C 0.004 175.564 175.510 0.082 0.000 1.232 77 N CA -0.251 52.840 53.050 0.069 0.000 1.190 77 N CB -0.090 38.447 38.487 0.084 0.000 1.461 77 N HN 0.330 nan 8.380 nan 0.000 0.538 78 L N 1.605 122.886 121.223 0.097 0.000 2.933 78 L HA 0.001 4.343 4.340 0.002 0.000 0.258 78 L C 1.548 178.452 176.870 0.058 0.000 1.253 78 L CA -0.035 54.891 54.840 0.142 0.000 1.096 78 L CB -0.639 41.583 42.059 0.271 0.000 1.432 78 L HN 0.389 nan 8.230 nan 0.000 0.418 79 T N -0.296 114.265 114.554 0.011 0.000 2.770 79 T HA -0.065 4.286 4.350 0.002 0.000 0.258 79 T C 1.985 176.638 174.700 -0.078 0.000 1.039 79 T CA 0.971 63.034 62.100 -0.062 0.000 1.143 79 T CB -0.016 68.837 68.868 -0.026 0.000 0.866 79 T HN 0.295 nan 8.240 nan 0.000 0.428 80 L N 0.771 121.914 121.223 -0.133 0.000 2.013 80 L HA -0.178 4.164 4.340 0.002 0.000 0.212 80 L C 2.732 179.625 176.870 0.038 0.000 1.073 80 L CA 1.366 56.134 54.840 -0.120 0.000 0.753 80 L CB -0.514 41.462 42.059 -0.139 0.000 0.890 80 L HN 0.194 nan 8.230 nan 0.000 0.432 81 E N 0.135 120.398 120.200 0.104 0.000 2.023 81 E HA -0.236 4.115 4.350 0.002 0.000 0.196 81 E C 2.264 179.019 176.600 0.258 0.000 1.003 81 E CA 1.501 58.025 56.400 0.206 0.000 0.809 81 E CB -0.588 29.303 29.700 0.319 0.000 0.755 81 E HN 0.444 nan 8.360 nan 0.000 0.449 82 A N 0.846 123.806 122.820 0.234 0.000 1.915 82 A HA -0.277 4.044 4.320 0.002 0.000 0.220 82 A C 2.336 180.089 177.584 0.282 0.000 1.198 82 A CA 1.981 54.194 52.037 0.294 0.000 0.647 82 A CB -0.996 17.983 19.000 -0.035 0.000 0.825 82 A HN 0.272 nan 8.150 nan 0.000 0.456 83 I N -0.901 119.775 120.570 0.178 0.000 2.226 83 I HA -0.285 3.887 4.170 0.002 0.000 0.245 83 I C 2.556 178.782 176.117 0.182 0.000 1.100 83 I CA 1.660 63.091 61.300 0.218 0.000 1.374 83 I CB -0.338 37.763 38.000 0.167 0.000 1.057 83 I HN 0.353 nan 8.210 nan 0.000 0.413 84 K N 0.425 120.925 120.400 0.167 0.000 1.973 84 K HA -0.252 4.069 4.320 0.002 0.000 0.212 84 K C 2.139 178.838 176.600 0.165 0.000 1.047 84 K CA 1.564 57.938 56.287 0.146 0.000 0.937 84 K CB -0.419 32.165 32.500 0.139 0.000 0.721 84 K HN 0.309 nan 8.250 nan 0.000 0.440 85 Q N 1.130 121.061 119.800 0.218 0.000 2.197 85 Q HA -0.179 4.163 4.340 0.002 0.000 0.207 85 Q C 1.966 178.106 176.000 0.233 0.000 0.984 85 Q CA 1.298 57.234 55.803 0.221 0.000 0.869 85 Q CB -0.024 28.880 28.738 0.277 0.000 0.906 85 Q HN 0.325 nan 8.270 nan 0.000 0.426 86 L N -0.037 121.359 121.223 0.288 0.000 2.240 86 L HA -0.075 4.266 4.340 0.002 0.000 0.211 86 L C 2.113 179.076 176.870 0.155 0.000 1.106 86 L CA 0.749 55.758 54.840 0.283 0.000 0.793 86 L CB -0.058 42.240 42.059 0.398 0.000 0.927 86 L HN 0.226 nan 8.230 nan 0.000 0.446 87 E N -0.249 120.012 120.200 0.102 0.000 2.076 87 E HA -0.165 4.186 4.350 0.002 0.000 0.190 87 E C 1.541 178.166 176.600 0.042 0.000 0.979 87 E CA 0.833 57.241 56.400 0.013 0.000 0.807 87 E CB 0.182 29.846 29.700 -0.060 0.000 0.761 87 E HN 0.390 nan 8.360 nan 0.000 0.454 88 D N 0.895 121.340 120.400 0.076 0.000 2.077 88 D HA -0.151 4.491 4.640 0.002 0.000 0.193 88 D C 2.134 178.483 176.300 0.082 0.000 0.989 88 D CA 0.856 54.901 54.000 0.075 0.000 0.831 88 D CB -0.408 40.442 40.800 0.083 0.000 0.979 88 D HN 0.099 nan 8.370 nan 0.000 0.449 89 L N 0.510 121.799 121.223 0.109 0.000 2.103 89 L HA -0.248 4.093 4.340 0.002 0.000 0.215 89 L C 2.499 179.431 176.870 0.105 0.000 1.080 89 L CA 1.975 56.886 54.840 0.119 0.000 0.764 89 L CB -0.580 41.569 42.059 0.151 0.000 0.890 89 L HN 0.252 nan 8.230 nan 0.000 0.435 90 T N -5.294 109.311 114.554 0.086 0.000 3.015 90 T HA 0.244 4.596 4.350 0.002 0.000 0.250 90 T C 1.410 176.132 174.700 0.037 0.000 1.057 90 T CA 0.477 62.616 62.100 0.064 0.000 1.066 90 T CB 0.732 69.632 68.868 0.054 0.000 0.959 90 T HN 0.419 nan 8.240 nan 0.000 0.488 91 G N 1.487 110.303 108.800 0.026 0.000 2.147 91 G HA2 -0.184 3.778 3.960 0.002 0.000 0.244 91 G HA3 -0.184 3.778 3.960 0.002 0.000 0.244 91 G C -0.171 174.722 174.900 -0.011 0.000 1.005 91 G CA 0.403 45.512 45.100 0.014 0.000 0.713 91 G HN 0.654 nan 8.290 nan 0.000 0.515 92 L N -0.558 120.638 121.223 -0.045 0.000 2.332 92 L HA 0.524 4.866 4.340 0.002 0.000 0.269 92 L C 0.820 177.593 176.870 -0.162 0.000 1.016 92 L CA -1.049 53.739 54.840 -0.086 0.000 0.809 92 L CB 1.056 43.050 42.059 -0.108 0.000 1.280 92 L HN 0.097 nan 8.230 nan 0.000 0.447 93 E N 2.433 122.545 120.200 -0.146 0.000 2.261 93 E HA 0.118 4.469 4.350 0.002 0.000 0.308 93 E C -0.116 176.339 176.600 -0.242 0.000 1.400 93 E CA -0.072 56.226 56.400 -0.169 0.000 1.542 93 E CB -0.099 29.623 29.700 0.037 0.000 1.369 93 E HN 0.435 nan 8.360 nan 0.000 0.493 94 L N 1.572 122.584 121.223 -0.352 0.000 2.933 94 L HA -0.001 4.340 4.340 0.002 0.000 0.258 94 L C 1.356 178.153 176.870 -0.120 0.000 1.253 94 L CA 0.007 54.659 54.840 -0.314 0.000 1.096 94 L CB -0.767 41.118 42.059 -0.290 0.000 1.432 94 L HN 0.345 nan 8.230 nan 0.000 0.418 95 H N 0.531 119.601 119.070 0.001 0.000 2.535 95 H HA 0.201 4.759 4.556 0.003 0.000 0.273 95 H C 0.150 175.521 175.328 0.072 0.000 0.983 95 H CA 0.507 56.583 56.048 0.045 0.000 1.238 95 H CB 0.523 30.301 29.762 0.026 0.000 1.412 95 H HN 0.466 nan 8.280 nan 0.000 0.562 96 E N -0.336 119.958 120.200 0.156 0.000 2.683 96 E HA 0.350 4.702 4.350 0.002 0.000 0.389 96 E C 0.076 176.733 176.600 0.095 0.000 1.040 96 E CA 0.135 56.625 56.400 0.150 0.000 0.739 96 E CB 1.289 31.060 29.700 0.118 0.000 1.597 96 E HN 0.418 nan 8.360 nan 0.000 0.381 97 G N 1.401 110.313 108.800 0.186 0.000 2.553 97 G HA2 0.164 4.126 3.960 0.002 0.000 0.242 97 G HA3 0.164 4.126 3.960 0.002 0.000 0.242 97 G C 0.268 174.780 174.900 -0.646 0.000 1.277 97 G CA -0.221 44.913 45.100 0.055 0.000 0.910 97 G HN 1.245 nan 8.290 nan 0.000 0.576 98 G N -1.820 106.653 108.800 -0.546 0.000 2.402 98 G HA2 0.521 4.483 3.960 0.002 0.000 0.666 98 G HA3 0.521 4.483 3.960 0.002 0.000 0.666 98 G C -2.709 171.919 174.900 -0.452 0.000 1.402 98 G CA 0.339 45.082 45.100 -0.596 0.000 0.920 98 G HN 1.264 nan 8.290 nan 0.000 0.651 99 P HA 0.135 nan 4.420 nan 0.000 0.257 99 P C -1.472 175.766 177.300 -0.104 0.000 1.359 99 P CA -0.670 62.344 63.100 -0.143 0.000 1.239 99 P CB 0.512 32.142 31.700 -0.117 0.000 1.549 100 P HA -0.219 nan 4.420 nan 0.000 0.220 100 P C 1.212 178.531 177.300 0.030 0.000 1.144 100 P CA 1.404 64.561 63.100 0.094 0.000 0.800 100 P CB 0.045 31.822 31.700 0.129 0.000 0.772 101 A N -0.444 122.374 122.820 -0.005 0.000 1.878 101 A HA -0.058 4.263 4.320 0.002 0.000 0.213 101 A C 2.224 179.835 177.584 0.046 0.000 1.192 101 A CA 0.788 52.825 52.037 0.001 0.000 0.619 101 A CB -1.422 17.557 19.000 -0.035 0.000 0.837 101 A HN 0.081 nan 8.150 nan 0.000 0.446 102 L N 0.060 121.290 121.223 0.012 0.000 2.012 102 L HA -0.159 4.183 4.340 0.002 0.000 0.210 102 L C 2.592 179.526 176.870 0.107 0.000 1.073 102 L CA 1.747 56.615 54.840 0.047 0.000 0.748 102 L CB -0.669 41.375 42.059 -0.025 0.000 0.891 102 L HN 0.211 nan 8.230 nan 0.000 0.431 103 V N -0.526 119.412 119.914 0.040 0.000 2.332 103 V HA -0.323 3.798 4.120 0.002 0.000 0.248 103 V C 2.435 178.594 176.094 0.109 0.000 1.055 103 V CA 1.950 64.286 62.300 0.060 0.000 1.038 103 V CB -0.486 31.360 31.823 0.039 0.000 0.651 103 V HN 0.375 nan 8.190 nan 0.000 0.450 104 I N -0.931 119.710 120.570 0.118 0.000 2.454 104 I HA -0.281 3.891 4.170 0.002 0.000 0.254 104 I C 2.311 178.509 176.117 0.134 0.000 1.156 104 I CA 1.726 63.098 61.300 0.120 0.000 1.433 104 I CB -0.266 37.792 38.000 0.097 0.000 1.082 104 I HN 0.579 nan 8.210 nan 0.000 0.432 105 W N 2.024 123.323 121.300 -0.002 0.000 2.443 105 W HA -0.141 4.518 4.660 -0.002 0.000 0.296 105 W C 1.721 178.259 176.519 0.032 0.000 1.202 105 W CA 1.010 58.358 57.345 0.005 0.000 1.312 105 W CB -0.170 29.287 29.460 -0.006 0.000 1.120 105 W HN 0.157 nan 8.180 nan 0.000 0.536 106 N N 1.196 119.949 118.700 0.089 0.000 2.515 106 N HA -0.074 4.667 4.740 0.002 0.000 0.185 106 N C 1.340 176.884 175.510 0.058 0.000 1.109 106 N CA 1.497 54.567 53.050 0.033 0.000 0.903 106 N CB -0.476 38.073 38.487 0.103 0.000 0.969 106 N HN 0.479 nan 8.380 nan 0.000 0.450 107 I N -2.160 118.389 120.570 -0.035 0.000 4.009 107 I HA 0.218 4.390 4.170 0.002 0.000 0.331 107 I C 1.302 177.212 176.117 -0.346 0.000 1.462 107 I CA -0.289 60.897 61.300 -0.190 0.000 1.117 107 I CB 0.227 38.066 38.000 -0.268 0.000 1.091 107 I HN -0.121 nan 8.210 nan 0.000 0.410 108 K N 1.459 121.731 120.400 -0.214 0.000 2.280 108 K HA -0.186 4.136 4.320 0.002 0.000 0.202 108 K C 1.698 178.182 176.600 -0.192 0.000 1.047 108 K CA 1.768 57.914 56.287 -0.236 0.000 0.942 108 K CB -0.688 31.619 32.500 -0.323 0.000 0.739 108 K HN 0.643 nan 8.250 nan 0.000 0.457 109 H N 0.636 119.585 119.070 -0.203 0.000 2.551 109 H HA 0.103 4.664 4.556 0.008 0.000 0.266 109 H C 1.427 176.723 175.328 -0.054 0.000 0.977 109 H CA 0.342 56.312 56.048 -0.128 0.000 1.163 109 H CB -0.143 29.549 29.762 -0.117 0.000 1.381 109 H HN 0.249 nan 8.280 nan 0.000 0.581 110 L N 0.623 121.522 121.223 -0.541 0.000 2.585 110 L HA 0.266 4.607 4.340 0.002 0.000 0.226 110 L C 0.473 177.370 176.870 0.044 0.000 1.113 110 L CA -0.020 54.698 54.840 -0.203 0.000 0.876 110 L CB 0.225 42.200 42.059 -0.140 0.000 1.072 110 L HN 0.014 nan 8.230 nan 0.000 0.468 111 L N -1.140 119.994 121.223 -0.148 0.000 2.379 111 L HA 0.208 4.549 4.340 0.002 0.000 0.269 111 L C 1.392 178.262 176.870 -0.001 0.000 1.084 111 L CA -0.442 54.346 54.840 -0.086 0.000 0.802 111 L CB 1.067 42.981 42.059 -0.242 0.000 1.175 111 L HN -0.034 nan 8.230 nan 0.000 0.448 112 H N 0.228 119.269 119.070 -0.049 0.000 2.372 112 H HA 0.031 4.588 4.556 0.003 0.000 0.301 112 H C 0.368 175.674 175.328 -0.037 0.000 1.065 112 H CA 0.814 56.840 56.048 -0.037 0.000 1.364 112 H CB 0.354 30.095 29.762 -0.036 0.000 1.406 112 H HN 0.570 nan 8.280 nan 0.000 0.521 113 T N 0.807 115.222 114.554 -0.232 0.000 2.913 113 T HA 0.379 4.731 4.350 0.002 0.000 0.297 113 T C 0.529 175.142 174.700 -0.146 0.000 1.029 113 T CA -0.007 61.959 62.100 -0.223 0.000 1.104 113 T CB 1.112 69.949 68.868 -0.052 0.000 0.964 113 T HN 0.569 nan 8.240 nan 0.000 0.532 114 G N 2.121 110.845 108.800 -0.127 0.000 2.398 114 G HA2 0.430 4.391 3.960 0.002 0.000 0.246 114 G HA3 0.430 4.391 3.960 0.002 0.000 0.246 114 G C -0.506 174.359 174.900 -0.058 0.000 1.289 114 G CA -0.436 44.612 45.100 -0.086 0.000 0.869 114 G HN 0.559 nan 8.290 nan 0.000 0.543 115 I N 2.435 122.973 120.570 -0.054 0.000 2.382 115 I HA 0.546 4.717 4.170 0.002 0.000 0.286 115 I C 0.729 176.871 176.117 0.043 0.000 1.002 115 I CA -0.707 60.581 61.300 -0.019 0.000 1.135 115 I CB 0.674 38.646 38.000 -0.046 0.000 1.288 115 I HN 0.603 nan 8.210 nan 0.000 0.448 116 G N 4.351 113.186 108.800 0.057 0.000 3.222 116 G HA2 0.819 4.780 3.960 0.002 0.000 0.263 116 G HA3 0.819 4.780 3.960 0.002 0.000 0.263 116 G C -0.702 174.263 174.900 0.108 0.000 1.312 116 G CA -0.292 44.876 45.100 0.114 0.000 0.934 116 G HN 0.531 nan 8.290 nan 0.000 0.577 117 T N -3.732 110.876 114.554 0.091 0.000 2.888 117 T HA 0.610 4.961 4.350 0.002 0.000 0.288 117 T C 1.310 176.090 174.700 0.134 0.000 1.063 117 T CA 0.422 62.571 62.100 0.082 0.000 1.010 117 T CB 1.503 70.427 68.868 0.093 0.000 1.214 117 T HN 1.174 nan 8.240 nan 0.000 0.533 118 A N 0.372 123.345 122.820 0.255 0.000 2.119 118 A HA 0.132 4.453 4.320 0.002 0.000 0.217 118 A C 2.210 179.933 177.584 0.231 0.000 1.153 118 A CA 1.357 53.608 52.037 0.357 0.000 0.692 118 A CB -1.130 18.083 19.000 0.355 0.000 0.799 118 A HN 0.751 nan 8.150 nan 0.000 0.458 119 S N -0.464 115.360 115.700 0.206 0.000 2.458 119 S HA 0.072 4.543 4.470 0.002 0.000 0.223 119 S C 0.736 175.367 174.600 0.051 0.000 1.019 119 S CA 0.342 58.623 58.200 0.134 0.000 0.937 119 S CB 0.099 63.418 63.200 0.198 0.000 0.788 119 S HN 0.672 nan 8.310 nan 0.000 0.511 120 R N 1.221 121.768 120.500 0.080 0.000 2.644 120 R HA 0.339 4.681 4.340 0.002 0.000 0.271 120 R C -3.346 172.991 176.300 0.062 0.000 1.687 120 R CA -1.590 54.541 56.100 0.053 0.000 1.655 120 R CB 0.591 30.919 30.300 0.048 0.000 1.285 120 R HN 0.073 nan 8.270 nan 0.000 0.643 121 P HA -0.022 nan 4.420 nan 0.000 0.264 121 P C -0.146 177.158 177.300 0.006 0.000 1.193 121 P CA 0.418 63.535 63.100 0.028 0.000 0.763 121 P CB 1.365 33.109 31.700 0.073 0.000 0.810 122 S N 1.629 117.308 115.700 -0.036 0.000 2.702 122 S HA 0.193 4.664 4.470 0.002 0.000 0.272 122 S C 1.322 175.893 174.600 -0.049 0.000 1.068 122 S CA -0.443 57.738 58.200 -0.031 0.000 0.964 122 S CB 0.378 63.559 63.200 -0.032 0.000 1.307 122 S HN 0.500 nan 8.310 nan 0.000 0.567 123 E N -0.489 119.682 120.200 -0.048 0.000 2.076 123 E HA 0.112 4.464 4.350 0.002 0.000 0.190 123 E C -0.407 176.144 176.600 -0.081 0.000 0.979 123 E CA 0.668 57.049 56.400 -0.033 0.000 0.807 123 E CB 0.210 29.901 29.700 -0.015 0.000 0.761 123 E HN 0.307 nan 8.360 nan 0.000 0.454 124 V N 0.922 120.772 119.914 -0.106 0.000 2.555 124 V HA 0.291 4.413 4.120 0.002 0.000 0.302 124 V C -0.467 175.459 176.094 -0.280 0.000 1.038 124 V CA -0.900 61.294 62.300 -0.178 0.000 0.887 124 V CB 1.522 33.313 31.823 -0.052 0.000 0.991 124 V HN 0.325 nan 8.190 nan 0.000 0.434 125 C N 3.774 122.705 119.300 -0.616 0.000 2.667 125 C HA 0.876 5.337 4.460 0.002 0.000 0.323 125 C C -0.032 174.670 174.990 -0.481 0.000 1.214 125 C CA -0.850 57.768 59.018 -0.666 0.000 1.721 125 C CB 1.548 28.604 27.740 -1.141 0.000 2.275 125 C HN 0.783 nan 8.230 nan 0.000 0.491 126 V N 0.136 119.967 119.914 -0.139 0.000 2.769 126 V HA 0.819 4.941 4.120 0.002 0.000 0.312 126 V C 0.001 176.131 176.094 0.060 0.000 1.061 126 V CA -0.718 61.575 62.300 -0.012 0.000 0.931 126 V CB 1.056 32.874 31.823 -0.008 0.000 1.010 126 V HN 0.908 nan 8.190 nan 0.000 0.433 127 V N 0.998 120.949 119.914 0.061 0.000 2.763 127 V HA 0.412 4.533 4.120 0.002 0.000 0.306 127 V C 0.413 176.476 176.094 -0.051 0.000 1.059 127 V CA 0.616 62.938 62.300 0.038 0.000 1.138 127 V CB 0.490 32.298 31.823 -0.025 0.000 0.940 127 V HN 1.160 nan 8.190 nan 0.000 0.489 128 D N 0.914 121.299 120.400 -0.024 0.000 2.673 128 D HA 0.356 4.998 4.640 0.002 0.000 0.278 128 D C 0.924 177.156 176.300 -0.114 0.000 1.393 128 D CA 0.088 54.039 54.000 -0.082 0.000 0.805 128 D CB 0.000 40.807 40.800 0.011 0.000 1.110 128 D HN 1.579 nan 8.370 nan 0.000 0.476 129 G N 0.135 108.881 108.800 -0.089 0.000 2.248 129 G HA2 -0.214 3.747 3.960 0.002 0.000 0.263 129 G HA3 -0.214 3.747 3.960 0.002 0.000 0.263 129 G C -0.070 174.794 174.900 -0.061 0.000 1.082 129 G CA 0.135 45.176 45.100 -0.098 0.000 0.863 129 G HN 0.383 nan 8.290 nan 0.000 0.495 130 T N 1.306 115.852 114.554 -0.014 0.000 2.758 130 T HA 0.371 4.723 4.350 0.002 0.000 0.285 130 T C 0.157 174.853 174.700 -0.007 0.000 0.981 130 T CA -0.521 61.593 62.100 0.024 0.000 0.965 130 T CB 1.192 70.110 68.868 0.083 0.000 0.927 130 T HN 0.275 nan 8.240 nan 0.000 0.448 131 D N 4.132 124.529 120.400 -0.004 0.000 2.586 131 D HA -0.003 4.639 4.640 0.002 0.000 0.234 131 D C 0.114 176.403 176.300 -0.019 0.000 1.132 131 D CA 0.562 54.553 54.000 -0.016 0.000 0.860 131 D CB 0.487 41.281 40.800 -0.009 0.000 1.159 131 D HN 0.215 nan 8.370 nan 0.000 0.490 132 M N 1.687 121.269 119.600 -0.030 0.000 2.598 132 M HA 0.318 4.799 4.480 0.002 0.000 0.317 132 M C -0.175 176.114 176.300 -0.017 0.000 1.201 132 M CA -0.631 54.655 55.300 -0.023 0.000 0.971 132 M CB 1.646 34.229 32.600 -0.030 0.000 1.657 132 M HN 0.319 nan 8.290 nan 0.000 0.470 133 C N 1.487 120.767 119.300 -0.034 0.000 2.507 133 C HA 0.406 4.867 4.460 0.002 0.000 0.319 133 C C 1.806 176.605 174.990 -0.318 0.000 1.208 133 C CA -0.680 58.267 59.018 -0.118 0.000 1.619 133 C CB 1.437 29.122 27.740 -0.090 0.000 2.230 133 C HN 0.937 nan 8.230 nan 0.000 0.492 134 L N 3.280 124.279 121.223 -0.374 0.000 2.012 134 L HA -0.073 4.268 4.340 0.002 0.000 0.210 134 L C 2.457 178.984 176.870 -0.573 0.000 1.073 134 L CA 2.529 56.988 54.840 -0.635 0.000 0.748 134 L CB -0.684 41.135 42.059 -0.399 0.000 0.891 134 L HN 0.860 nan 8.230 nan 0.000 0.431 135 A N -1.422 121.248 122.820 -0.249 0.000 2.234 135 A HA -0.206 4.116 4.320 0.002 0.000 0.216 135 A C 1.797 179.364 177.584 -0.028 0.000 1.167 135 A CA 1.609 53.580 52.037 -0.109 0.000 0.698 135 A CB -0.715 18.230 19.000 -0.093 0.000 0.779 135 A HN 0.520 nan 8.150 nan 0.000 0.475 136 D N -1.205 119.099 120.400 -0.160 0.000 2.317 136 D HA 0.167 4.808 4.640 0.002 0.000 0.211 136 D C 0.179 176.699 176.300 0.367 0.000 0.966 136 D CA 0.874 54.935 54.000 0.102 0.000 0.876 136 D CB 0.105 40.961 40.800 0.094 0.000 0.927 136 D HN 0.578 nan 8.370 nan 0.000 0.519 137 F N -2.536 117.644 119.950 0.384 0.000 2.741 137 F HA 0.369 4.898 4.527 0.003 0.000 0.313 137 F C 0.432 176.349 175.800 0.196 0.000 1.153 137 F CA -1.131 56.883 58.000 0.023 0.000 0.931 137 F CB 0.525 39.557 39.000 0.053 0.000 1.335 137 F HN -0.216 nan 8.300 nan 0.000 0.460 138 H N -0.436 118.685 119.070 0.086 0.000 2.755 138 H HA 0.869 5.427 4.556 0.003 0.000 0.273 138 H C -0.239 175.207 175.328 0.198 0.000 1.055 138 H CA -0.101 56.006 56.048 0.098 0.000 1.191 138 H CB 0.368 29.887 29.762 -0.405 0.000 1.536 138 H HN 0.922 nan 8.280 nan 0.000 0.529 139 A N -0.410 122.621 122.820 0.352 0.000 2.586 139 A HA 0.747 5.068 4.320 0.002 0.000 0.291 139 A C -0.349 177.213 177.584 -0.037 0.000 1.062 139 A CA -0.331 51.746 52.037 0.067 0.000 0.666 139 A CB 0.923 19.543 19.000 -0.634 0.000 1.281 139 A HN 0.899 nan 8.150 nan 0.000 0.421 140 G N -0.936 107.686 108.800 -0.298 0.000 2.317 140 G HA2 0.509 4.470 3.960 0.002 0.000 0.293 140 G HA3 0.509 4.470 3.960 0.002 0.000 0.293 140 G C -1.757 172.870 174.900 -0.455 0.000 1.287 140 G CA -0.393 44.465 45.100 -0.403 0.000 0.850 140 G HN 1.033 nan 8.290 nan 0.000 0.515 141 I N 1.261 121.524 120.570 -0.511 0.000 2.330 141 I HA 0.462 4.634 4.170 0.002 0.000 0.286 141 I C -0.764 175.088 176.117 -0.441 0.000 1.025 141 I CA -0.333 60.799 61.300 -0.281 0.000 1.197 141 I CB 0.682 38.602 38.000 -0.133 0.000 1.358 141 I HN 0.219 nan 8.210 nan 0.000 0.467 142 F N 5.679 125.623 119.950 -0.010 0.000 2.557 142 F HA 0.527 5.057 4.527 0.004 0.000 0.336 142 F C -0.154 175.677 175.800 0.051 0.000 1.058 142 F CA -1.146 56.877 58.000 0.037 0.000 0.988 142 F CB 1.069 40.167 39.000 0.164 0.000 1.275 142 F HN 0.188 nan 8.300 nan 0.000 0.488 143 L N 2.097 123.499 121.223 0.298 0.000 2.282 143 L HA 0.420 4.762 4.340 0.002 0.000 0.288 143 L C -0.685 176.342 176.870 0.262 0.000 1.033 143 L CA -0.528 54.426 54.840 0.190 0.000 0.807 143 L CB 0.752 42.887 42.059 0.127 0.000 1.209 143 L HN 0.473 nan 8.230 nan 0.000 0.423 144 K N 4.516 125.036 120.400 0.200 0.000 2.281 144 K HA 0.581 4.902 4.320 0.002 0.000 0.272 144 K C 0.561 177.282 176.600 0.202 0.000 1.048 144 K CA 0.307 56.737 56.287 0.237 0.000 0.898 144 K CB 0.815 33.376 32.500 0.102 0.000 1.128 144 K HN 0.956 nan 8.250 nan 0.000 0.460 145 G N 2.466 111.381 108.800 0.190 0.000 2.591 145 G HA2 -0.312 3.649 3.960 0.002 0.000 0.298 145 G HA3 -0.312 3.649 3.960 0.002 0.000 0.298 145 G C -0.552 174.412 174.900 0.106 0.000 1.195 145 G CA -0.182 44.992 45.100 0.124 0.000 0.989 145 G HN 0.537 nan 8.290 nan 0.000 0.551 146 Q N 1.573 121.426 119.800 0.089 0.000 2.347 146 Q HA 0.469 4.810 4.340 0.002 0.000 0.271 146 Q C 0.193 176.248 176.000 0.091 0.000 1.064 146 Q CA 0.492 56.341 55.803 0.077 0.000 0.800 146 Q CB 1.465 30.233 28.738 0.050 0.000 1.304 146 Q HN 1.402 nan 8.270 nan 0.000 0.438 147 E N 1.704 121.959 120.200 0.090 0.000 2.246 147 E HA -0.292 4.060 4.350 0.002 0.000 0.211 147 E C -1.538 175.169 176.600 0.179 0.000 1.278 147 E CA 1.093 57.554 56.400 0.102 0.000 0.694 147 E CB -1.684 28.061 29.700 0.074 0.000 1.166 147 E HN 0.704 nan 8.360 nan 0.000 0.370 148 H N -0.631 118.472 119.070 0.056 0.000 3.081 148 H HA 0.732 5.290 4.556 0.003 0.000 0.322 148 H C -1.530 173.832 175.328 0.057 0.000 1.266 148 H CA 0.259 56.339 56.048 0.054 0.000 1.279 148 H CB 1.497 31.274 29.762 0.025 0.000 1.954 148 H HN 0.607 nan 8.280 nan 0.000 0.530 149 A N 2.132 124.611 122.820 -0.569 0.000 2.486 149 A HA 0.934 5.255 4.320 0.002 0.000 0.289 149 A C -0.982 176.358 177.584 -0.407 0.000 1.176 149 A CA -0.088 51.776 52.037 -0.288 0.000 0.757 149 A CB 1.140 20.078 19.000 -0.103 0.000 1.337 149 A HN 1.351 nan 8.150 nan 0.000 0.423 150 V N -3.139 116.683 119.914 -0.153 0.000 3.278 150 V HA 0.745 4.866 4.120 0.002 0.000 0.288 150 V C -0.911 175.231 176.094 0.080 0.000 1.514 150 V CA -0.786 61.444 62.300 -0.116 0.000 1.051 150 V CB 1.036 32.710 31.823 -0.249 0.000 1.163 150 V HN 1.464 nan 8.190 nan 0.000 0.458 151 F N 1.274 121.178 119.950 -0.076 0.000 2.411 151 F HA 0.971 5.499 4.527 0.002 0.000 0.324 151 F C 0.247 176.126 175.800 0.131 0.000 1.086 151 F CA 0.018 58.023 58.000 0.008 0.000 1.028 151 F CB 1.669 40.611 39.000 -0.098 0.000 1.284 151 F HN 1.395 nan 8.300 nan 0.000 0.501 152 A N 1.734 124.066 122.820 -0.815 0.000 2.573 152 A HA 0.605 4.926 4.320 0.002 0.000 0.299 152 A C -1.363 176.067 177.584 -0.257 0.000 1.060 152 A CA -0.265 51.622 52.037 -0.250 0.000 0.736 152 A CB 0.079 19.194 19.000 0.191 0.000 1.280 152 A HN 1.546 nan 8.150 nan 0.000 0.401 153 C N -0.326 118.935 119.300 -0.066 0.000 3.291 153 C HA 0.853 5.315 4.460 0.002 0.000 0.316 153 C C -0.404 174.228 174.990 -0.596 0.000 1.391 153 C CA -0.840 58.035 59.018 -0.239 0.000 1.394 153 C CB 0.849 28.343 27.740 -0.410 0.000 1.744 153 C HN 1.127 nan 8.230 nan 0.000 0.461 154 V N 2.851 122.234 119.914 -0.885 0.000 2.415 154 V HA 0.492 4.613 4.120 0.002 0.000 0.267 154 V C 0.887 176.872 176.094 -0.181 0.000 1.042 154 V CA 0.941 62.775 62.300 -0.776 0.000 1.000 154 V CB 0.190 31.701 31.823 -0.520 0.000 1.015 154 V HN 1.137 nan 8.190 nan 0.000 0.478 155 T N 0.674 115.154 114.554 -0.124 0.000 2.863 155 T HA 0.294 4.646 4.350 0.002 0.000 0.285 155 T C 1.059 175.768 174.700 0.016 0.000 1.009 155 T CA 0.037 62.131 62.100 -0.009 0.000 0.989 155 T CB 1.683 70.522 68.868 -0.048 0.000 1.004 155 T HN 0.768 nan 8.240 nan 0.000 0.455 156 S N 2.066 117.779 115.700 0.021 0.000 2.538 156 S HA -0.161 4.310 4.470 0.002 0.000 0.272 156 S C 0.337 174.975 174.600 0.064 0.000 0.971 156 S CA 0.688 58.907 58.200 0.031 0.000 0.961 156 S CB -1.098 62.114 63.200 0.019 0.000 0.733 156 S HN 0.803 nan 8.310 nan 0.000 0.531 157 N N 1.006 119.776 118.700 0.116 0.000 2.697 157 N HA 0.350 5.091 4.740 0.002 0.000 0.253 157 N C 0.651 176.308 175.510 0.245 0.000 1.604 157 N CA 0.199 53.372 53.050 0.205 0.000 0.772 157 N CB 0.541 39.227 38.487 0.330 0.000 1.267 157 N HN 0.430 nan 8.380 nan 0.000 0.510 158 G N 0.829 109.695 108.800 0.110 0.000 2.591 158 G HA2 -0.318 3.644 3.960 0.002 0.000 0.278 158 G HA3 -0.318 3.644 3.960 0.002 0.000 0.278 158 G C -0.649 174.290 174.900 0.066 0.000 1.293 158 G CA -0.190 44.951 45.100 0.070 0.000 0.930 158 G HN 0.406 nan 8.290 nan 0.000 0.562 159 W N -0.663 120.687 121.300 0.083 0.000 2.272 159 W HA 0.648 5.309 4.660 0.002 0.000 0.318 159 W C -0.130 176.453 176.519 0.107 0.000 1.255 159 W CA 0.135 57.532 57.345 0.086 0.000 1.200 159 W CB 0.601 30.029 29.460 -0.053 0.000 1.170 159 W HN 0.446 nan 8.180 nan 0.000 0.549 160 Y N 1.416 121.882 120.300 0.275 0.000 2.406 160 Y HA 0.558 5.109 4.550 0.002 0.000 0.340 160 Y C -0.035 175.924 175.900 0.098 0.000 0.975 160 Y CA -1.428 56.787 58.100 0.192 0.000 1.056 160 Y CB 1.954 40.483 38.460 0.115 0.000 1.210 160 Y HN 0.435 nan 8.280 nan 0.000 0.448 161 A N 5.438 128.302 122.820 0.073 0.000 2.316 161 A HA 0.545 4.866 4.320 0.002 0.000 0.324 161 A C -0.504 176.739 177.584 -0.568 0.000 1.375 161 A CA -0.661 51.247 52.037 -0.214 0.000 0.882 161 A CB -0.495 18.282 19.000 -0.371 0.000 1.152 161 A HN 0.748 nan 8.150 nan 0.000 0.512 162 I N 2.144 122.499 120.570 -0.360 0.000 2.680 162 I HA 0.014 4.186 4.170 0.002 0.000 0.286 162 I C -0.118 175.738 176.117 -0.434 0.000 1.144 162 I CA 0.276 61.250 61.300 -0.543 0.000 1.370 162 I CB -0.018 37.707 38.000 -0.459 0.000 1.420 162 I HN 0.547 nan 8.210 nan 0.000 0.540 163 D N 6.853 126.952 120.400 -0.502 0.000 2.477 163 D HA 0.192 4.833 4.640 0.002 0.000 0.239 163 D C 0.175 176.398 176.300 -0.129 0.000 1.102 163 D CA -0.114 53.721 54.000 -0.274 0.000 0.901 163 D CB 0.604 41.256 40.800 -0.246 0.000 1.026 163 D HN 0.559 nan 8.370 nan 0.000 0.515 164 D N 2.449 122.783 120.400 -0.110 0.000 4.454 164 D HA -0.261 4.381 4.640 0.002 0.000 0.140 164 D C 0.421 176.684 176.300 -0.061 0.000 0.720 164 D CA 1.488 55.452 54.000 -0.059 0.000 1.158 164 D CB -0.606 40.199 40.800 0.008 0.000 0.598 164 D HN 0.638 nan 8.370 nan 0.000 0.553 165 E N 1.355 121.550 120.200 -0.008 0.000 2.476 165 E HA 0.140 4.491 4.350 0.002 0.000 0.196 165 E C -0.634 176.020 176.600 0.089 0.000 1.029 165 E CA 0.094 56.524 56.400 0.049 0.000 0.896 165 E CB 0.335 30.072 29.700 0.062 0.000 1.012 165 E HN 0.276 nan 8.360 nan 0.000 0.475 166 D N 0.538 120.949 120.400 0.018 0.000 2.492 166 D HA 0.192 4.834 4.640 0.002 0.000 0.248 166 D C -0.732 175.557 176.300 -0.018 0.000 1.101 166 D CA -0.449 53.619 54.000 0.114 0.000 0.840 166 D CB 1.248 42.163 40.800 0.193 0.000 1.209 166 D HN -0.099 nan 8.370 nan 0.000 0.524 167 F N 2.570 122.589 119.950 0.116 0.000 2.411 167 F HA 0.303 4.832 4.527 0.002 0.000 0.355 167 F C 0.045 176.019 175.800 0.289 0.000 1.117 167 F CA -0.499 57.568 58.000 0.111 0.000 1.139 167 F CB 0.529 39.602 39.000 0.121 0.000 1.120 167 F HN 0.245 nan 8.300 nan 0.000 0.493 168 Y N 2.015 122.559 120.300 0.406 0.000 2.638 168 Y HA 0.709 5.261 4.550 0.003 0.000 0.335 168 Y C -3.465 172.428 175.900 -0.012 0.000 1.155 168 Y CA -4.015 54.248 58.100 0.272 0.000 1.046 168 Y CB 0.692 39.211 38.460 0.098 0.000 1.303 168 Y HN 0.199 nan 8.280 nan 0.000 0.460 169 P HA 0.195 nan 4.420 nan 0.000 0.276 169 P C -1.516 175.881 177.300 0.162 0.000 1.230 169 P CA 0.554 63.264 63.100 -0.651 0.000 0.776 169 P CB 0.455 31.820 31.700 -0.559 0.000 0.888 170 W N 2.441 123.711 121.300 -0.049 0.000 3.698 170 W HA 0.197 4.858 4.660 0.002 0.000 0.315 170 W C -1.369 175.139 176.519 -0.020 0.000 1.129 170 W CA -0.026 57.342 57.345 0.039 0.000 1.299 170 W CB 0.585 30.157 29.460 0.187 0.000 1.181 170 W HN 0.065 nan 8.180 nan 0.000 0.423 171 T N 8.074 122.423 114.554 -0.343 0.000 2.723 171 T HA 0.284 4.635 4.350 0.002 0.000 0.297 171 T C -1.983 172.079 174.700 -1.064 0.000 0.925 171 T CA -0.748 61.054 62.100 -0.497 0.000 1.030 171 T CB 0.617 69.300 68.868 -0.308 0.000 0.905 171 T HN 0.169 nan 8.240 nan 0.000 0.502 172 P HA 0.093 nan 4.420 nan 0.000 0.270 172 P C -0.503 176.234 177.300 -0.938 0.000 1.223 172 P CA -0.356 61.798 63.100 -1.577 0.000 0.785 172 P CB 0.789 31.312 31.700 -1.961 0.000 0.923 173 D N 2.404 122.410 120.400 -0.657 0.000 2.422 173 D HA 0.129 4.771 4.640 0.002 0.000 0.227 173 D C -1.451 174.759 176.300 -0.149 0.000 1.190 173 D CA -2.092 51.709 54.000 -0.332 0.000 0.905 173 D CB 0.456 41.130 40.800 -0.208 0.000 1.034 173 D HN 0.049 nan 8.370 nan 0.000 0.507 174 P HA -0.251 nan 4.420 nan 0.000 0.221 174 P C 1.415 178.735 177.300 0.033 0.000 1.153 174 P CA 1.203 64.320 63.100 0.028 0.000 0.858 174 P CB 0.196 31.863 31.700 -0.054 0.000 0.783 175 S N -1.616 114.072 115.700 -0.019 0.000 2.469 175 S HA -0.154 4.317 4.470 0.002 0.000 0.238 175 S C 1.385 175.990 174.600 0.008 0.000 0.998 175 S CA 1.480 59.670 58.200 -0.016 0.000 0.957 175 S CB -0.804 62.377 63.200 -0.032 0.000 0.764 175 S HN 0.072 nan 8.310 nan 0.000 0.514 176 D N 0.536 120.968 120.400 0.054 0.000 2.366 176 D HA 0.185 4.827 4.640 0.002 0.000 0.205 176 D C 0.715 177.077 176.300 0.104 0.000 1.022 176 D CA 0.008 54.067 54.000 0.097 0.000 0.868 176 D CB -0.302 40.593 40.800 0.157 0.000 0.953 176 D HN 0.307 nan 8.370 nan 0.000 0.514 177 V N 1.353 121.335 119.914 0.113 0.000 2.975 177 V HA -0.153 3.969 4.120 0.002 0.000 0.300 177 V C 1.018 176.972 176.094 -0.234 0.000 1.186 177 V CA 0.871 63.045 62.300 -0.210 0.000 1.311 177 V CB 0.506 32.091 31.823 -0.397 0.000 0.917 177 V HN 0.096 nan 8.190 nan 0.000 0.512 178 L N 4.997 126.027 121.223 -0.321 0.000 2.678 178 L HA 0.338 4.680 4.340 0.002 0.000 0.211 178 L C -0.183 176.614 176.870 -0.121 0.000 1.043 178 L CA 0.258 54.996 54.840 -0.169 0.000 0.881 178 L CB 0.871 42.857 42.059 -0.121 0.000 1.361 178 L HN 0.478 nan 8.230 nan 0.000 0.484 179 V N 0.408 120.204 119.914 -0.198 0.000 2.823 179 V HA 0.517 4.638 4.120 0.002 0.000 0.312 179 V C -1.094 174.902 176.094 -0.164 0.000 1.072 179 V CA -0.679 61.548 62.300 -0.123 0.000 0.937 179 V CB 1.932 33.682 31.823 -0.122 0.000 1.013 179 V HN 0.205 nan 8.190 nan 0.000 0.430 180 F N 1.664 121.400 119.950 -0.357 0.000 2.654 180 F HA 0.843 5.373 4.527 0.003 0.000 0.308 180 F C -1.191 174.477 175.800 -0.220 0.000 1.108 180 F CA -1.339 56.400 58.000 -0.436 0.000 0.957 180 F CB 1.635 40.149 39.000 -0.809 0.000 1.309 180 F HN 0.129 nan 8.300 nan 0.000 0.446 181 V N 4.337 124.194 119.914 -0.094 0.000 2.277 181 V HA 0.375 4.497 4.120 0.002 0.000 0.269 181 V C -1.879 174.034 176.094 -0.303 0.000 1.036 181 V CA -1.649 60.548 62.300 -0.171 0.000 0.821 181 V CB 0.590 32.384 31.823 -0.048 0.000 1.052 181 V HN 0.685 nan 8.190 nan 0.000 0.462 182 P HA 0.076 nan 4.420 nan 0.000 0.285 182 P C -0.222 176.963 177.300 -0.191 0.000 1.282 182 P CA 0.319 63.426 63.100 0.012 0.000 0.778 182 P CB 1.110 32.937 31.700 0.212 0.000 1.222 183 Y N -2.314 118.101 120.300 0.193 0.000 2.483 183 Y HA 0.227 4.779 4.550 0.003 0.000 0.258 183 Y C 1.064 177.071 175.900 0.180 0.000 1.083 183 Y CA 0.406 58.637 58.100 0.218 0.000 1.283 183 Y CB 0.531 39.109 38.460 0.196 0.000 1.178 183 Y HN 0.149 nan 8.280 nan 0.000 0.515 184 D N -1.174 119.400 120.400 0.290 0.000 2.636 184 D HA 0.252 4.893 4.640 0.002 0.000 0.275 184 D C -0.398 175.998 176.300 0.160 0.000 1.130 184 D CA -0.448 53.672 54.000 0.201 0.000 1.031 184 D CB 1.464 42.372 40.800 0.180 0.000 1.451 184 D HN -0.044 nan 8.370 nan 0.000 0.505 185 Q N -0.087 119.786 119.800 0.121 0.000 2.135 185 Q HA 0.097 4.439 4.340 0.002 0.000 0.231 185 Q C -0.685 175.369 176.000 0.089 0.000 0.817 185 Q CA -0.231 55.629 55.803 0.095 0.000 1.073 185 Q CB 1.048 29.824 28.738 0.065 0.000 1.176 185 Q HN 0.220 nan 8.270 nan 0.000 0.478 186 E N 1.617 121.878 120.200 0.102 0.000 2.414 186 E HA 0.022 4.374 4.350 0.002 0.000 0.263 186 E C -2.324 174.331 176.600 0.091 0.000 1.000 186 E CA -1.884 54.567 56.400 0.084 0.000 0.914 186 E CB 0.131 29.883 29.700 0.088 0.000 0.948 186 E HN 0.045 nan 8.360 nan 0.000 0.444 187 P HA -0.075 nan 4.420 nan 0.000 0.245 187 P C 0.276 177.627 177.300 0.084 0.000 1.347 187 P CA -0.141 62.995 63.100 0.060 0.000 1.314 187 P CB -0.270 31.439 31.700 0.015 0.000 1.679 188 L N 3.593 124.895 121.223 0.130 0.000 6.800 188 L HA -0.124 4.218 4.340 0.002 0.000 0.258 188 L C -0.057 176.886 176.870 0.122 0.000 1.701 188 L CA 0.837 55.767 54.840 0.150 0.000 0.700 188 L CB -2.053 40.146 42.059 0.233 0.000 1.416 188 L HN 0.388 nan 8.230 nan 0.000 0.326 189 N N 0.449 119.204 118.700 0.092 0.000 2.890 189 N HA -0.115 4.627 4.740 0.002 0.000 0.257 189 N C 0.085 175.661 175.510 0.110 0.000 1.111 189 N CA 0.845 53.946 53.050 0.085 0.000 0.669 189 N CB -1.448 37.088 38.487 0.081 0.000 0.950 189 N HN 0.584 nan 8.380 nan 0.000 0.568 190 G N -0.759 108.077 108.800 0.061 0.000 2.489 190 G HA2 0.715 4.676 3.960 0.002 0.000 0.327 190 G HA3 0.715 4.676 3.960 0.002 0.000 0.327 190 G C 0.313 175.173 174.900 -0.066 0.000 1.189 190 G CA -0.248 44.859 45.100 0.011 0.000 0.962 190 G HN 0.248 nan 8.290 nan 0.000 0.486 191 E N -0.981 119.112 120.200 -0.178 0.000 2.097 191 E HA -0.032 4.319 4.350 0.002 0.000 0.231 191 E C 1.734 178.260 176.600 -0.122 0.000 1.073 191 E CA -0.177 56.163 56.400 -0.100 0.000 1.554 191 E CB -0.099 29.634 29.700 0.055 0.000 3.728 191 E HN 0.687 nan 8.360 nan 0.000 1.007 192 W N 3.118 124.421 121.300 0.005 0.000 2.341 192 W HA -0.103 4.557 4.660 -0.001 0.000 0.283 192 W C 1.109 177.631 176.519 0.004 0.000 1.215 192 W CA 0.788 58.134 57.345 0.002 0.000 1.211 192 W CB -0.906 28.552 29.460 -0.002 0.000 1.131 192 W HN -0.008 nan 8.180 nan 0.000 0.552 193 K N 1.314 121.239 120.400 -0.790 0.000 2.052 193 K HA -0.232 4.089 4.320 0.002 0.000 0.215 193 K C 2.580 179.038 176.600 -0.236 0.000 1.053 193 K CA 2.810 58.697 56.287 -0.666 0.000 0.934 193 K CB -0.823 31.248 32.500 -0.716 0.000 0.717 193 K HN 0.148 nan 8.250 nan 0.000 0.450 194 A N 1.740 124.460 122.820 -0.167 0.000 1.884 194 A HA -0.319 4.002 4.320 0.002 0.000 0.219 194 A C 2.104 179.675 177.584 -0.022 0.000 1.197 194 A CA 2.221 54.213 52.037 -0.075 0.000 0.637 194 A CB -0.616 18.354 19.000 -0.050 0.000 0.827 194 A HN 0.345 nan 8.150 nan 0.000 0.450 195 K N -0.449 119.962 120.400 0.018 0.000 1.991 195 K HA -0.147 4.174 4.320 0.002 0.000 0.212 195 K C 1.829 178.461 176.600 0.054 0.000 1.049 195 K CA 2.044 58.361 56.287 0.050 0.000 0.932 195 K CB -0.494 32.061 32.500 0.092 0.000 0.717 195 K HN 0.229 nan 8.250 nan 0.000 0.441 196 V N 1.432 121.398 119.914 0.087 0.000 2.313 196 V HA -0.339 3.783 4.120 0.002 0.000 0.253 196 V C 2.369 178.488 176.094 0.043 0.000 1.070 196 V CA 2.262 64.618 62.300 0.092 0.000 1.057 196 V CB -0.737 31.170 31.823 0.141 0.000 0.653 196 V HN 0.457 nan 8.190 nan 0.000 0.450 197 Q N -0.511 119.294 119.800 0.009 0.000 2.137 197 Q HA -0.029 4.313 4.340 0.002 0.000 0.198 197 Q C 1.491 177.493 176.000 0.002 0.000 0.960 197 Q CA 0.156 55.957 55.803 -0.004 0.000 0.847 197 Q CB -0.049 28.671 28.738 -0.031 0.000 0.915 197 Q HN 0.558 nan 8.270 nan 0.000 0.448 198 R N 2.185 122.688 120.500 0.004 0.000 2.481 198 R HA -0.089 4.253 4.340 0.002 0.000 0.291 198 R C -0.900 175.406 176.300 0.010 0.000 0.934 198 R CA 0.410 56.514 56.100 0.006 0.000 1.116 198 R CB 0.353 30.660 30.300 0.011 0.000 0.895 198 R HN -0.154 nan 8.270 nan 0.000 0.410 199 K N 5.645 126.050 120.400 0.007 0.000 2.167 199 K HA 0.119 4.440 4.320 0.002 0.000 0.275 199 K C -0.426 176.180 176.600 0.009 0.000 1.103 199 K CA 0.092 56.384 56.287 0.008 0.000 0.963 199 K CB 0.297 32.801 32.500 0.006 0.000 1.243 199 K HN 0.429 nan 8.250 nan 0.000 0.407 200 L N 3.206 124.436 121.223 0.012 0.000 2.513 200 L HA 0.058 4.399 4.340 0.002 0.000 0.272 200 L C 0.758 177.634 176.870 0.009 0.000 1.187 200 L CA 0.310 55.157 54.840 0.012 0.000 0.895 200 L CB 0.085 42.152 42.059 0.014 0.000 1.147 200 L HN 0.464 nan 8.230 nan 0.000 0.483 201 K N 0.000 120.405 120.400 0.008 0.000 2.780 201 K HA 0.000 4.321 4.320 0.002 0.000 0.191 201 K CA 0.000 56.291 56.287 0.007 0.000 0.838 201 K CB 0.000 32.504 32.500 0.006 0.000 1.064 201 K HN 0.000 nan 8.250 nan 0.000 0.543