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 1np1_1_A DATA FIRST_RESID 1 DATA SEQUENCE KcTKNALAQT GFNKDKYFNG DVWYVTDYLD LEPDDVPKRY cAALAAGTAS DATA SEQUENCE GKLKEALYHY DPKTQDTFYD VSELQEESPG KYTANFKKVE KNGNVKVDVT DATA SEQUENCE SGNYYTFTVM YADDSSALIH TcLHKGNKDL GDLYAVLNRN KDTNAGDKVK DATA SEQUENCE GAVTAASLKF SDFISTKDNK cEYDNVSLKS LLTK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.639 176.600 0.065 0.000 0.988 1 K CA 0.000 56.318 56.287 0.051 0.000 0.838 1 K CB 0.000 32.528 32.500 0.047 0.000 1.064 2 c N 1.347 119.998 118.600 0.086 0.000 2.399 2 c HA 0.766 5.336 4.570 0.000 0.000 0.348 2 c C 0.159 174.307 174.090 0.098 0.000 1.183 2 c CA -0.683 55.713 56.329 0.113 0.000 2.023 2 c CB 1.412 44.012 42.510 0.150 0.000 2.361 2 c HN 0.760 nan 8.230 nan 0.000 0.521 3 T N 1.432 116.038 114.554 0.087 0.000 2.889 3 T HA 0.246 4.597 4.350 0.000 0.000 0.291 3 T C 0.745 175.431 174.700 -0.022 0.000 0.995 3 T CA -0.232 61.878 62.100 0.016 0.000 1.092 3 T CB 0.282 69.139 68.868 -0.020 0.000 0.954 3 T HN 0.738 nan 8.240 nan 0.000 0.506 4 K N 3.411 123.802 120.400 -0.015 0.000 2.374 4 K HA 0.182 4.502 4.320 0.000 0.000 0.202 4 K C 0.478 177.049 176.600 -0.048 0.000 1.040 4 K CA -0.217 56.060 56.287 -0.016 0.000 1.085 4 K CB 0.278 32.784 32.500 0.011 0.000 0.873 4 K HN 0.416 nan 8.250 nan 0.000 0.539 5 N N 1.832 120.497 118.700 -0.058 0.000 2.362 5 N HA 0.062 4.802 4.740 0.000 0.000 0.204 5 N C -0.115 175.356 175.510 -0.064 0.000 1.166 5 N CA 0.002 53.024 53.050 -0.047 0.000 0.831 5 N CB 0.299 38.772 38.487 -0.023 0.000 1.008 5 N HN 0.186 nan 8.380 nan 0.000 0.472 6 A N 0.702 123.444 122.820 -0.129 0.000 2.524 6 A HA 0.179 4.499 4.320 0.000 0.000 0.250 6 A C 0.284 177.840 177.584 -0.047 0.000 1.078 6 A CA -0.003 51.959 52.037 -0.124 0.000 0.761 6 A CB -0.005 18.825 19.000 -0.284 0.000 1.012 6 A HN 0.306 nan 8.150 nan 0.000 0.500 7 L N 2.687 123.907 121.223 -0.006 0.000 2.265 7 L HA 0.460 4.800 4.340 0.000 0.000 0.288 7 L C 0.901 177.769 176.870 -0.005 0.000 1.058 7 L CA -0.361 54.476 54.840 -0.004 0.000 0.809 7 L CB 1.288 43.354 42.059 0.012 0.000 1.179 7 L HN 0.842 nan 8.230 nan 0.000 0.429 8 A N 3.937 126.733 122.820 -0.041 0.000 2.407 8 A HA 0.159 4.479 4.320 0.000 0.000 0.248 8 A C 0.033 177.596 177.584 -0.035 0.000 1.082 8 A CA -0.202 51.783 52.037 -0.085 0.000 0.785 8 A CB 0.371 19.293 19.000 -0.129 0.000 1.020 8 A HN 0.756 nan 8.150 nan 0.000 0.489 9 Q N 0.608 120.379 119.800 -0.049 0.000 2.311 9 Q HA 0.139 4.479 4.340 0.000 0.000 0.272 9 Q C 0.094 176.153 176.000 0.099 0.000 1.012 9 Q CA 0.285 56.118 55.803 0.050 0.000 0.891 9 Q CB 0.433 29.215 28.738 0.074 0.000 1.201 9 Q HN 0.743 nan 8.270 nan 0.000 0.391 10 T N 2.695 117.304 114.554 0.093 0.000 2.779 10 T HA 0.372 4.723 4.350 0.000 0.000 0.296 10 T C 0.682 175.444 174.700 0.104 0.000 0.938 10 T CA 0.909 63.062 62.100 0.088 0.000 1.119 10 T CB -0.212 68.695 68.868 0.066 0.000 0.891 10 T HN 0.908 nan 8.240 nan 0.000 0.526 11 G N 4.571 113.438 108.800 0.112 0.000 2.182 11 G HA2 -0.230 3.730 3.960 0.000 0.000 0.248 11 G HA3 -0.230 3.730 3.960 0.000 0.000 0.248 11 G C -0.077 174.893 174.900 0.117 0.000 1.042 11 G CA -0.055 45.101 45.100 0.093 0.000 0.775 11 G HN 0.918 nan 8.290 nan 0.000 0.501 12 F N 1.506 121.469 119.950 0.021 0.000 2.578 12 F HA 0.311 4.838 4.527 0.000 0.000 0.381 12 F C 0.552 176.391 175.800 0.065 0.000 1.069 12 F CA -0.663 57.351 58.000 0.023 0.000 1.231 12 F CB 0.387 39.400 39.000 0.022 0.000 1.086 12 F HN 0.205 nan 8.300 nan 0.000 0.564 13 N N 5.996 124.388 118.700 -0.513 0.000 2.645 13 N HA 0.092 4.832 4.740 0.000 0.000 0.233 13 N C 0.658 175.801 175.510 -0.613 0.000 1.058 13 N CA -0.423 52.362 53.050 -0.443 0.000 0.942 13 N CB 0.445 38.843 38.487 -0.148 0.000 1.210 13 N HN 0.731 nan 8.380 nan 0.000 0.512 14 K N 1.477 121.505 120.400 -0.619 0.000 2.113 14 K HA -0.187 4.133 4.320 0.000 0.000 0.208 14 K C 0.810 177.518 176.600 0.179 0.000 1.047 14 K CA 1.353 57.582 56.287 -0.095 0.000 0.928 14 K CB 0.117 32.686 32.500 0.116 0.000 0.716 14 K HN 0.584 nan 8.250 nan 0.000 0.446 15 D N 0.892 121.322 120.400 0.051 0.000 2.123 15 D HA -0.171 4.469 4.640 0.000 0.000 0.196 15 D C 1.710 178.062 176.300 0.088 0.000 0.992 15 D CA 1.386 55.432 54.000 0.077 0.000 0.833 15 D CB 0.018 40.832 40.800 0.024 0.000 0.954 15 D HN 0.207 nan 8.370 nan 0.000 0.455 16 K N -0.704 119.733 120.400 0.062 0.000 2.243 16 K HA -0.062 4.258 4.320 0.000 0.000 0.201 16 K C 1.920 178.586 176.600 0.111 0.000 1.051 16 K CA 0.112 56.434 56.287 0.059 0.000 0.970 16 K CB 0.034 32.564 32.500 0.051 0.000 0.755 16 K HN 0.116 nan 8.250 nan 0.000 0.465 17 Y N -0.114 120.222 120.300 0.061 0.000 2.153 17 Y HA -0.063 4.487 4.550 0.000 0.000 0.289 17 Y C 0.568 176.460 175.900 -0.012 0.000 1.127 17 Y CA 1.290 59.451 58.100 0.102 0.000 1.131 17 Y CB 0.200 38.682 38.460 0.036 0.000 0.995 17 Y HN -0.132 nan 8.280 nan 0.000 0.505 18 F N 2.009 122.151 119.950 0.319 0.000 2.913 18 F HA 0.112 4.639 4.527 0.000 0.000 0.306 18 F C 0.986 176.817 175.800 0.052 0.000 1.205 18 F CA -0.284 57.827 58.000 0.186 0.000 1.359 18 F CB -0.784 38.334 39.000 0.196 0.000 1.260 18 F HN 0.250 nan 8.300 nan 0.000 0.545 19 N N -0.041 118.706 118.700 0.077 0.000 2.322 19 N HA 0.106 4.846 4.740 0.000 0.000 0.194 19 N C 1.544 177.030 175.510 -0.039 0.000 1.126 19 N CA 0.669 53.721 53.050 0.003 0.000 0.845 19 N CB 0.134 38.582 38.487 -0.065 0.000 0.976 19 N HN 0.407 nan 8.380 nan 0.000 0.475 20 G N -0.590 108.195 108.800 -0.025 0.000 2.179 20 G HA2 -0.277 3.683 3.960 0.000 0.000 0.260 20 G HA3 -0.277 3.683 3.960 0.000 0.000 0.260 20 G C -0.356 174.470 174.900 -0.124 0.000 0.977 20 G CA 0.369 45.444 45.100 -0.042 0.000 0.641 20 G HN 0.512 nan 8.290 nan 0.000 0.533 21 D N -0.672 119.592 120.400 -0.227 0.000 2.423 21 D HA 0.590 5.230 4.640 0.000 0.000 0.255 21 D C 0.616 176.660 176.300 -0.427 0.000 1.174 21 D CA -0.247 53.553 54.000 -0.333 0.000 1.008 21 D CB 1.473 42.008 40.800 -0.442 0.000 1.101 21 D HN 0.129 nan 8.370 nan 0.000 0.516 22 V N 1.047 120.671 119.914 -0.483 0.000 2.539 22 V HA 0.348 4.468 4.120 0.000 0.000 0.292 22 V C -0.661 175.006 176.094 -0.712 0.000 1.045 22 V CA -0.531 61.448 62.300 -0.535 0.000 0.945 22 V CB 1.097 32.582 31.823 -0.563 0.000 0.993 22 V HN 0.447 nan 8.190 nan 0.000 0.464 23 W N 3.102 124.095 121.300 -0.513 0.000 2.573 23 W HA 0.628 5.288 4.660 0.000 0.000 0.326 23 W C -0.891 175.345 176.519 -0.472 0.000 1.049 23 W CA -0.544 56.554 57.345 -0.412 0.000 1.220 23 W CB 1.460 30.752 29.460 -0.280 0.000 1.373 23 W HN 0.443 nan 8.180 nan 0.000 0.507 24 Y N 1.652 122.042 120.300 0.150 0.000 2.387 24 Y HA 0.441 4.991 4.550 0.000 0.000 0.336 24 Y C 0.254 176.218 175.900 0.106 0.000 1.067 24 Y CA -1.213 56.891 58.100 0.007 0.000 1.114 24 Y CB 0.985 39.355 38.460 -0.149 0.000 1.208 24 Y HN -0.044 nan 8.280 nan 0.000 0.458 25 V N 3.122 123.199 119.914 0.272 0.000 2.387 25 V HA 0.038 4.159 4.120 0.000 0.000 0.260 25 V C 0.886 177.151 176.094 0.284 0.000 1.054 25 V CA 0.434 62.870 62.300 0.227 0.000 0.967 25 V CB 0.357 32.266 31.823 0.143 0.000 1.036 25 V HN 1.076 nan 8.190 nan 0.000 0.481 26 T N 0.433 115.151 114.554 0.274 0.000 3.051 26 T HA 0.168 4.519 4.350 0.000 0.000 0.255 26 T C 0.232 175.099 174.700 0.278 0.000 1.085 26 T CA 0.218 62.471 62.100 0.254 0.000 1.109 26 T CB 0.108 69.102 68.868 0.210 0.000 0.921 26 T HN 0.621 nan 8.240 nan 0.000 0.488 27 D N -0.128 120.469 120.400 0.329 0.000 2.736 27 D HA 0.573 5.213 4.640 0.000 0.000 0.223 27 D C -1.534 175.049 176.300 0.473 0.000 1.231 27 D CA -0.832 53.359 54.000 0.318 0.000 0.818 27 D CB 1.619 42.575 40.800 0.261 0.000 1.587 27 D HN 0.452 nan 8.370 nan 0.000 0.463 28 Y N -0.387 120.051 120.300 0.231 0.000 2.638 28 Y HA 0.772 5.322 4.550 0.000 0.000 0.335 28 Y C -2.206 173.527 175.900 -0.278 0.000 1.155 28 Y CA -1.528 56.622 58.100 0.083 0.000 1.046 28 Y CB 1.040 39.511 38.460 0.018 0.000 1.303 28 Y HN 0.363 nan 8.280 nan 0.000 0.460 29 L N 3.124 124.104 121.223 -0.405 0.000 2.457 29 L HA 0.504 4.844 4.340 0.000 0.000 0.266 29 L C -1.586 175.219 176.870 -0.109 0.000 0.979 29 L CA -0.359 54.137 54.840 -0.573 0.000 0.857 29 L CB 1.175 42.496 42.059 -1.230 0.000 1.213 29 L HN 0.812 nan 8.230 nan 0.000 0.418 30 D N 3.780 124.177 120.400 -0.006 0.000 2.280 30 D HA 0.243 4.884 4.640 0.000 0.000 0.243 30 D C 0.654 176.953 176.300 -0.002 0.000 1.129 30 D CA -0.116 53.906 54.000 0.036 0.000 0.848 30 D CB 1.579 42.429 40.800 0.082 0.000 1.107 30 D HN 0.561 nan 8.370 nan 0.000 0.471 31 L N 2.950 124.183 121.223 0.016 0.000 2.446 31 L HA 0.183 4.524 4.340 0.000 0.000 0.219 31 L C 1.174 178.050 176.870 0.010 0.000 1.116 31 L CA 0.623 55.477 54.840 0.024 0.000 0.844 31 L CB 0.090 42.192 42.059 0.073 0.000 0.970 31 L HN 0.478 nan 8.230 nan 0.000 0.457 32 E N 1.069 121.268 120.200 -0.001 0.000 3.374 32 E HA 0.211 4.562 4.350 0.000 0.000 0.223 32 E C -2.386 174.204 176.600 -0.016 0.000 1.210 32 E CA -1.783 54.612 56.400 -0.008 0.000 0.987 32 E CB 0.904 30.596 29.700 -0.012 0.000 1.322 32 E HN 0.007 nan 8.360 nan 0.000 0.404 33 P HA 0.095 nan 4.420 nan 0.000 0.271 33 P C -0.243 177.053 177.300 -0.007 0.000 1.218 33 P CA -0.201 62.898 63.100 -0.002 0.000 0.780 33 P CB 1.011 32.718 31.700 0.013 0.000 0.901 34 D N 1.014 121.410 120.400 -0.006 0.000 2.361 34 D HA 0.002 4.642 4.640 0.000 0.000 0.239 34 D C 1.144 177.444 176.300 0.001 0.000 1.200 34 D CA 0.027 54.022 54.000 -0.008 0.000 0.915 34 D CB 0.368 41.164 40.800 -0.006 0.000 1.170 34 D HN 0.289 nan 8.370 nan 0.000 0.444 35 D N -0.452 119.946 120.400 -0.004 0.000 2.178 35 D HA -0.050 4.590 4.640 0.000 0.000 0.202 35 D C 0.149 176.450 176.300 0.002 0.000 0.974 35 D CA 0.736 54.734 54.000 -0.003 0.000 0.841 35 D CB 0.243 41.039 40.800 -0.007 0.000 0.953 35 D HN 0.050 nan 8.370 nan 0.000 0.478 36 V N 2.421 122.338 119.914 0.004 0.000 2.465 36 V HA 0.219 4.339 4.120 0.000 0.000 0.279 36 V C -2.056 174.050 176.094 0.020 0.000 1.045 36 V CA -1.589 60.714 62.300 0.006 0.000 0.938 36 V CB 1.231 33.054 31.823 -0.000 0.000 0.986 36 V HN -0.035 nan 8.190 nan 0.000 0.467 37 P HA 0.282 nan 4.420 nan 0.000 0.267 37 P C -0.760 176.563 177.300 0.039 0.000 1.205 37 P CA -0.110 63.009 63.100 0.032 0.000 0.765 37 P CB 0.368 32.079 31.700 0.018 0.000 0.828 38 K N 2.564 123.013 120.400 0.082 0.000 2.578 38 K HA 0.298 4.618 4.320 0.000 0.000 0.250 38 K C -0.493 176.175 176.600 0.113 0.000 0.955 38 K CA -0.724 55.616 56.287 0.088 0.000 0.825 38 K CB 1.187 33.813 32.500 0.210 0.000 1.151 38 K HN 0.219 nan 8.250 nan 0.000 0.432 39 R N 2.579 123.065 120.500 -0.023 0.000 2.449 39 R HA 0.116 4.456 4.340 0.000 0.000 0.296 39 R C -0.817 175.410 176.300 -0.123 0.000 1.047 39 R CA 0.194 56.283 56.100 -0.018 0.000 1.018 39 R CB 0.168 30.418 30.300 -0.084 0.000 0.962 39 R HN 0.506 nan 8.270 nan 0.000 0.428 40 Y N 0.764 121.064 120.300 -0.000 0.000 2.409 40 Y HA 0.290 4.840 4.550 0.000 0.000 0.343 40 Y C -0.302 175.559 175.900 -0.065 0.000 0.973 40 Y CA -0.331 57.715 58.100 -0.090 0.000 1.064 40 Y CB 1.746 40.069 38.460 -0.227 0.000 1.207 40 Y HN 0.504 nan 8.280 nan 0.000 0.452 41 c N 3.184 121.815 118.600 0.053 0.000 2.441 41 c HA 0.962 5.532 4.570 0.000 0.000 0.318 41 c C -0.400 173.717 174.090 0.045 0.000 1.222 41 c CA -0.864 55.521 56.329 0.094 0.000 1.474 41 c CB 0.241 42.787 42.510 0.059 0.000 2.125 41 c HN 0.883 nan 8.230 nan 0.000 0.479 42 A N 1.954 124.835 122.820 0.101 0.000 2.549 42 A HA 1.017 5.338 4.320 0.000 0.000 0.297 42 A C -0.910 176.798 177.584 0.207 0.000 1.061 42 A CA -0.104 51.890 52.037 -0.072 0.000 0.690 42 A CB 1.400 20.129 19.000 -0.450 0.000 1.287 42 A HN 1.725 nan 8.150 nan 0.000 0.402 43 A N 0.534 123.476 122.820 0.202 0.000 2.594 43 A HA 0.927 5.247 4.320 0.000 0.000 0.291 43 A C -1.162 176.434 177.584 0.019 0.000 1.105 43 A CA -0.239 51.879 52.037 0.134 0.000 0.694 43 A CB 1.210 20.314 19.000 0.175 0.000 1.291 43 A HN 2.308 nan 8.150 nan 0.000 0.410 44 L N -2.691 118.510 121.223 -0.037 0.000 2.479 44 L HA 1.028 5.368 4.340 0.000 0.000 0.255 44 L C -0.499 176.355 176.870 -0.027 0.000 1.026 44 L CA -0.703 54.129 54.840 -0.014 0.000 0.842 44 L CB 2.042 44.081 42.059 -0.032 0.000 1.444 44 L HN 1.464 nan 8.230 nan 0.000 0.409 45 A N 1.100 123.922 122.820 0.004 0.000 2.411 45 A HA 0.920 5.240 4.320 0.000 0.000 0.285 45 A C -0.526 177.089 177.584 0.052 0.000 1.129 45 A CA 0.057 52.075 52.037 -0.032 0.000 0.736 45 A CB 1.048 20.017 19.000 -0.052 0.000 1.186 45 A HN 1.335 nan 8.150 nan 0.000 0.445 46 A N 1.957 124.812 122.820 0.059 0.000 2.276 46 A HA 0.896 5.216 4.320 0.000 0.000 0.316 46 A C 0.529 178.270 177.584 0.261 0.000 1.229 46 A CA 0.272 52.434 52.037 0.209 0.000 0.851 46 A CB 0.704 19.790 19.000 0.143 0.000 1.165 46 A HN 2.009 nan 8.150 nan 0.000 0.513 47 G N 0.283 109.287 108.800 0.340 0.000 2.772 47 G HA2 0.734 4.694 3.960 0.000 0.000 0.284 47 G HA3 0.734 4.694 3.960 0.000 0.000 0.284 47 G C -0.537 174.478 174.900 0.190 0.000 1.217 47 G CA 0.289 45.544 45.100 0.257 0.000 0.831 47 G HN 1.427 nan 8.290 nan 0.000 0.523 48 T N -2.923 111.692 114.554 0.101 0.000 2.903 48 T HA 0.843 5.193 4.350 0.000 0.000 0.299 48 T C -0.737 173.987 174.700 0.040 0.000 1.093 48 T CA -0.069 62.060 62.100 0.048 0.000 1.002 48 T CB 1.893 70.770 68.868 0.016 0.000 1.127 48 T HN 2.095 nan 8.240 nan 0.000 0.488 49 A N 0.847 123.686 122.820 0.030 0.000 2.488 49 A HA 0.714 5.035 4.320 0.000 0.000 0.295 49 A C 0.385 177.981 177.584 0.020 0.000 1.045 49 A CA -0.561 51.492 52.037 0.027 0.000 0.703 49 A CB 0.924 19.945 19.000 0.035 0.000 1.271 49 A HN 1.788 nan 8.150 nan 0.000 0.400 50 S N 0.729 116.438 115.700 0.015 0.000 3.486 50 S HA -0.074 4.396 4.470 0.000 0.000 0.371 50 S C 1.532 176.137 174.600 0.008 0.000 1.001 50 S CA 2.007 60.214 58.200 0.012 0.000 1.164 50 S CB -1.470 61.739 63.200 0.014 0.000 0.911 50 S HN 2.837 nan 8.310 nan 0.000 0.472 51 G N -0.291 108.512 108.800 0.005 0.000 2.176 51 G HA2 -0.298 3.662 3.960 0.000 0.000 0.253 51 G HA3 -0.298 3.662 3.960 0.000 0.000 0.253 51 G C -0.199 174.698 174.900 -0.005 0.000 0.979 51 G CA 0.520 45.620 45.100 -0.000 0.000 0.641 51 G HN 0.804 nan 8.290 nan 0.000 0.530 52 K N -0.127 120.272 120.400 -0.002 0.000 2.400 52 K HA 0.766 5.086 4.320 0.000 0.000 0.246 52 K C -0.242 176.346 176.600 -0.020 0.000 0.995 52 K CA -1.143 55.139 56.287 -0.008 0.000 0.840 52 K CB 2.070 34.575 32.500 0.009 0.000 1.293 52 K HN 0.115 nan 8.250 nan 0.000 0.445 53 L N 1.766 122.956 121.223 -0.055 0.000 2.371 53 L HA 0.306 4.646 4.340 0.000 0.000 0.272 53 L C 0.086 176.972 176.870 0.027 0.000 1.124 53 L CA -0.201 54.575 54.840 -0.106 0.000 0.816 53 L CB 0.409 42.287 42.059 -0.301 0.000 1.129 53 L HN 0.384 nan 8.230 nan 0.000 0.448 54 K N 2.734 123.197 120.400 0.104 0.000 2.508 54 K HA 0.512 4.832 4.320 0.000 0.000 0.260 54 K C -1.334 175.404 176.600 0.231 0.000 0.949 54 K CA -0.728 55.649 56.287 0.150 0.000 0.834 54 K CB 2.749 35.319 32.500 0.116 0.000 1.365 54 K HN 0.509 nan 8.250 nan 0.000 0.437 55 E N 0.632 120.974 120.200 0.238 0.000 2.292 55 E HA 0.633 4.983 4.350 0.000 0.000 0.272 55 E C -1.717 175.017 176.600 0.222 0.000 0.881 55 E CA -0.714 55.837 56.400 0.252 0.000 0.754 55 E CB 1.935 31.819 29.700 0.307 0.000 1.201 55 E HN 0.654 nan 8.360 nan 0.000 0.425 56 A N 3.906 126.832 122.820 0.177 0.000 2.342 56 A HA 0.686 5.006 4.320 0.000 0.000 0.323 56 A C -1.615 176.064 177.584 0.158 0.000 1.125 56 A CA -0.618 51.529 52.037 0.182 0.000 0.785 56 A CB 1.018 20.111 19.000 0.155 0.000 1.221 56 A HN 0.493 nan 8.150 nan 0.000 0.463 57 L N 1.530 122.860 121.223 0.179 0.000 2.342 57 L HA 0.720 5.060 4.340 0.000 0.000 0.271 57 L C -1.133 175.806 176.870 0.116 0.000 1.008 57 L CA -0.506 54.390 54.840 0.093 0.000 0.818 57 L CB 1.820 43.903 42.059 0.040 0.000 1.296 57 L HN 0.683 nan 8.230 nan 0.000 0.427 58 Y N 2.248 122.441 120.300 -0.178 0.000 2.386 58 Y HA 0.591 5.141 4.550 0.000 0.000 0.334 58 Y C -1.407 174.244 175.900 -0.415 0.000 1.002 58 Y CA -0.559 57.347 58.100 -0.322 0.000 1.068 58 Y CB 1.172 39.502 38.460 -0.217 0.000 1.203 58 Y HN 0.731 nan 8.280 nan 0.000 0.443 59 H N 4.957 123.337 119.070 -1.151 0.000 2.572 59 H HA 0.489 5.045 4.556 0.000 0.000 0.359 59 H C -1.861 172.802 175.328 -1.108 0.000 1.134 59 H CA -0.654 54.772 56.048 -1.036 0.000 1.187 59 H CB 1.851 30.794 29.762 -1.365 0.000 1.597 59 H HN 0.658 nan 8.280 nan 0.000 0.524 60 Y N 1.347 121.183 120.300 -0.774 0.000 2.504 60 Y HA 0.316 4.866 4.550 0.000 0.000 0.344 60 Y C -1.667 173.914 175.900 -0.532 0.000 1.023 60 Y CA -1.049 56.655 58.100 -0.660 0.000 1.020 60 Y CB 1.873 39.931 38.460 -0.669 0.000 1.282 60 Y HN 0.620 nan 8.280 nan 0.000 0.454 61 D N 7.747 127.527 120.400 -1.034 0.000 2.414 61 D HA 0.366 5.006 4.640 0.000 0.000 0.232 61 D C -2.075 173.546 176.300 -1.133 0.000 1.070 61 D CA -2.672 50.775 54.000 -0.922 0.000 0.839 61 D CB 2.277 42.715 40.800 -0.603 0.000 1.079 61 D HN 0.332 nan 8.370 nan 0.000 0.521 62 P HA -0.169 nan 4.420 nan 0.000 0.215 62 P C 1.016 178.111 177.300 -0.342 0.000 1.153 62 P CA 1.190 63.949 63.100 -0.569 0.000 0.853 62 P CB 0.634 32.218 31.700 -0.193 0.000 0.788 63 K N -0.238 119.991 120.400 -0.285 0.000 2.009 63 K HA -0.122 4.198 4.320 0.000 0.000 0.210 63 K C 2.280 178.780 176.600 -0.167 0.000 1.049 63 K CA 2.501 58.679 56.287 -0.182 0.000 0.929 63 K CB -0.944 31.462 32.500 -0.157 0.000 0.714 63 K HN 0.312 nan 8.250 nan 0.000 0.440 64 T N -2.785 111.642 114.554 -0.213 0.000 3.037 64 T HA 0.054 4.405 4.350 0.000 0.000 0.251 64 T C 0.762 175.372 174.700 -0.151 0.000 1.079 64 T CA -0.005 62.003 62.100 -0.154 0.000 1.067 64 T CB 0.214 68.997 68.868 -0.141 0.000 0.948 64 T HN 0.235 nan 8.240 nan 0.000 0.496 65 Q N 0.474 120.118 119.800 -0.261 0.000 2.424 65 Q HA -0.178 4.162 4.340 0.000 0.000 0.234 65 Q C -0.578 175.365 176.000 -0.094 0.000 0.748 65 Q CA 0.884 56.574 55.803 -0.188 0.000 1.286 65 Q CB -1.783 26.958 28.738 0.005 0.000 1.494 65 Q HN 0.778 nan 8.270 nan 0.000 0.683 66 D N 0.362 120.667 120.400 -0.158 0.000 2.414 66 D HA 0.213 4.853 4.640 0.000 0.000 0.242 66 D C -0.518 175.765 176.300 -0.028 0.000 1.129 66 D CA 0.913 54.882 54.000 -0.051 0.000 0.885 66 D CB 0.792 41.557 40.800 -0.058 0.000 1.198 66 D HN 0.043 nan 8.370 nan 0.000 0.437 67 T N 3.301 117.904 114.554 0.082 0.000 2.933 67 T HA 0.577 4.927 4.350 0.000 0.000 0.305 67 T C -0.942 173.834 174.700 0.127 0.000 1.092 67 T CA -0.719 61.388 62.100 0.011 0.000 1.008 67 T CB 0.637 69.559 68.868 0.090 0.000 1.102 67 T HN 0.365 nan 8.240 nan 0.000 0.469 68 F N 0.048 119.864 119.950 -0.224 0.000 2.601 68 F HA 0.850 5.378 4.527 0.000 0.000 0.309 68 F C -1.959 173.717 175.800 -0.207 0.000 1.089 68 F CA -1.691 56.249 58.000 -0.101 0.000 0.940 68 F CB 0.952 39.911 39.000 -0.067 0.000 1.273 68 F HN 0.471 nan 8.300 nan 0.000 0.450 69 Y N 0.213 120.656 120.300 0.240 0.000 2.524 69 Y HA 0.655 5.205 4.550 0.000 0.000 0.344 69 Y C -0.594 175.443 175.900 0.229 0.000 1.012 69 Y CA -0.809 57.409 58.100 0.195 0.000 1.068 69 Y CB 1.962 40.535 38.460 0.189 0.000 1.249 69 Y HN 0.606 nan 8.280 nan 0.000 0.468 70 D N 0.681 121.298 120.400 0.361 0.000 2.753 70 D HA 0.445 5.085 4.640 0.000 0.000 0.224 70 D C -1.697 174.787 176.300 0.307 0.000 1.213 70 D CA -0.422 53.773 54.000 0.326 0.000 0.833 70 D CB 3.266 44.223 40.800 0.262 0.000 1.607 70 D HN 0.338 nan 8.370 nan 0.000 0.463 71 V N 0.769 120.864 119.914 0.302 0.000 2.686 71 V HA 0.608 4.729 4.120 0.000 0.000 0.306 71 V C -1.307 174.954 176.094 0.277 0.000 1.065 71 V CA -0.077 62.378 62.300 0.258 0.000 0.894 71 V CB 1.916 33.854 31.823 0.192 0.000 1.004 71 V HN 0.635 nan 8.190 nan 0.000 0.424 72 S N 4.353 120.215 115.700 0.270 0.000 2.570 72 S HA 0.565 5.035 4.470 0.000 0.000 0.286 72 S C -0.890 173.812 174.600 0.170 0.000 1.099 72 S CA -0.675 57.666 58.200 0.234 0.000 0.913 72 S CB 1.923 65.269 63.200 0.244 0.000 1.085 72 S HN 0.930 nan 8.310 nan 0.000 0.480 73 E N 1.878 122.152 120.200 0.124 0.000 2.229 73 E HA 0.426 4.776 4.350 0.000 0.000 0.283 73 E C -1.215 175.439 176.600 0.091 0.000 1.030 73 E CA -0.447 56.008 56.400 0.091 0.000 0.836 73 E CB 0.462 30.199 29.700 0.062 0.000 1.068 73 E HN 0.473 nan 8.360 nan 0.000 0.401 74 L N 3.961 125.243 121.223 0.097 0.000 2.322 74 L HA 0.372 4.712 4.340 0.000 0.000 0.279 74 L C 0.026 176.959 176.870 0.104 0.000 1.036 74 L CA -0.688 54.228 54.840 0.127 0.000 0.807 74 L CB 1.598 43.757 42.059 0.167 0.000 1.226 74 L HN 0.571 nan 8.230 nan 0.000 0.433 75 Q N 2.987 122.861 119.800 0.123 0.000 2.327 75 Q HA 0.193 4.533 4.340 0.000 0.000 0.270 75 Q C -0.959 175.095 176.000 0.091 0.000 1.022 75 Q CA -0.518 55.328 55.803 0.071 0.000 0.773 75 Q CB 1.977 30.715 28.738 -0.001 0.000 1.251 75 Q HN 0.566 nan 8.270 nan 0.000 0.457 76 E N 3.181 123.428 120.200 0.078 0.000 2.265 76 E HA -0.021 4.329 4.350 0.000 0.000 0.272 76 E C 0.266 176.731 176.600 -0.225 0.000 1.067 76 E CA 0.079 56.398 56.400 -0.136 0.000 0.900 76 E CB 0.716 30.404 29.700 -0.020 0.000 1.017 76 E HN 0.529 nan 8.360 nan 0.000 0.431 77 E N 2.196 122.187 120.200 -0.350 0.000 2.250 77 E HA 0.001 4.351 4.350 0.000 0.000 0.192 77 E C 0.389 176.854 176.600 -0.224 0.000 0.986 77 E CA 0.436 56.694 56.400 -0.237 0.000 0.849 77 E CB 0.530 30.097 29.700 -0.222 0.000 0.797 77 E HN 0.425 nan 8.360 nan 0.000 0.482 78 S N -0.119 115.393 115.700 -0.313 0.000 2.611 78 S HA 0.302 4.772 4.470 0.000 0.000 0.270 78 S C -3.087 171.346 174.600 -0.277 0.000 1.131 78 S CA -1.307 56.763 58.200 -0.217 0.000 0.826 78 S CB 1.499 64.597 63.200 -0.170 0.000 1.095 78 S HN -0.294 nan 8.310 nan 0.000 0.461 79 P HA 0.368 nan 4.420 nan 0.000 0.266 79 P C 1.018 178.314 177.300 -0.005 0.000 1.215 79 P CA 1.655 64.787 63.100 0.053 0.000 0.763 79 P CB 0.246 32.040 31.700 0.156 0.000 0.806 80 G N 2.608 111.388 108.800 -0.033 0.000 2.213 80 G HA2 -0.218 3.742 3.960 0.000 0.000 0.236 80 G HA3 -0.218 3.742 3.960 0.000 0.000 0.236 80 G C 0.021 174.627 174.900 -0.490 0.000 0.991 80 G CA -0.278 44.545 45.100 -0.463 0.000 0.629 80 G HN 0.531 nan 8.290 nan 0.000 0.517 81 K N 0.258 120.221 120.400 -0.729 0.000 2.358 81 K HA 0.625 4.946 4.320 0.000 0.000 0.260 81 K C -1.368 174.591 176.600 -1.068 0.000 0.956 81 K CA -0.509 55.378 56.287 -0.666 0.000 0.834 81 K CB 1.437 33.704 32.500 -0.388 0.000 1.102 81 K HN 0.239 nan 8.250 nan 0.000 0.431 82 Y N -0.141 119.827 120.300 -0.554 0.000 2.512 82 Y HA 0.293 4.843 4.550 0.000 0.000 0.348 82 Y C 0.299 176.056 175.900 -0.238 0.000 0.990 82 Y CA -0.854 56.989 58.100 -0.429 0.000 1.033 82 Y CB 2.407 40.526 38.460 -0.568 0.000 1.259 82 Y HN 0.322 nan 8.280 nan 0.000 0.461 83 T N 2.386 116.957 114.554 0.029 0.000 2.797 83 T HA 0.760 5.110 4.350 0.000 0.000 0.279 83 T C -0.760 173.962 174.700 0.038 0.000 0.991 83 T CA -0.643 61.477 62.100 0.034 0.000 0.979 83 T CB 0.828 69.661 68.868 -0.058 0.000 0.943 83 T HN 0.706 nan 8.240 nan 0.000 0.444 84 A N 3.881 126.672 122.820 -0.049 0.000 2.319 84 A HA 0.623 4.943 4.320 0.000 0.000 0.310 84 A C -0.228 177.343 177.584 -0.021 0.000 1.152 84 A CA -0.898 51.042 52.037 -0.161 0.000 0.783 84 A CB 0.656 19.217 19.000 -0.732 0.000 1.184 84 A HN 0.761 nan 8.150 nan 0.000 0.474 85 N N 3.107 121.832 118.700 0.042 0.000 2.589 85 N HA 0.365 5.105 4.740 0.000 0.000 0.232 85 N C -0.775 174.786 175.510 0.086 0.000 1.015 85 N CA 0.037 53.104 53.050 0.029 0.000 0.931 85 N CB 0.809 39.287 38.487 -0.015 0.000 1.150 85 N HN 0.640 nan 8.380 nan 0.000 0.512 86 F N 0.923 120.977 119.950 0.174 0.000 2.370 86 F HA 0.542 5.069 4.527 0.000 0.000 0.324 86 F C 0.360 176.266 175.800 0.177 0.000 1.116 86 F CA -0.983 57.146 58.000 0.216 0.000 1.123 86 F CB 0.705 39.914 39.000 0.348 0.000 1.238 86 F HN 0.146 nan 8.300 nan 0.000 0.536 87 K N 1.478 122.139 120.400 0.434 0.000 2.468 87 K HA 0.414 4.734 4.320 0.000 0.000 0.252 87 K C -1.522 175.287 176.600 0.348 0.000 0.932 87 K CA -1.088 55.382 56.287 0.305 0.000 0.794 87 K CB 2.368 34.974 32.500 0.176 0.000 1.241 87 K HN 0.751 nan 8.250 nan 0.000 0.428 88 K N 2.460 123.047 120.400 0.312 0.000 2.249 88 K HA 0.272 4.593 4.320 0.000 0.000 0.280 88 K C -0.402 176.334 176.600 0.227 0.000 1.033 88 K CA -0.585 55.871 56.287 0.282 0.000 0.946 88 K CB 1.023 33.659 32.500 0.227 0.000 1.005 88 K HN 0.621 nan 8.250 nan 0.000 0.469 89 V N -0.066 119.998 119.914 0.250 0.000 3.130 89 V HA 0.498 4.619 4.120 0.000 0.000 0.310 89 V C -0.595 175.612 176.094 0.189 0.000 1.158 89 V CA -1.099 61.312 62.300 0.184 0.000 1.029 89 V CB 1.774 33.685 31.823 0.148 0.000 1.057 89 V HN 0.697 nan 8.190 nan 0.000 0.436 90 E N 1.274 121.534 120.200 0.100 0.000 2.342 90 E HA 0.197 4.547 4.350 0.000 0.000 0.257 90 E C 0.797 177.321 176.600 -0.127 0.000 1.150 90 E CA -0.162 56.272 56.400 0.057 0.000 0.926 90 E CB 1.046 30.768 29.700 0.036 0.000 1.074 90 E HN 0.872 nan 8.360 nan 0.000 0.449 91 K N 0.652 120.858 120.400 -0.324 0.000 2.519 91 K HA -0.122 4.198 4.320 0.000 0.000 0.196 91 K C 0.531 176.938 176.600 -0.322 0.000 1.041 91 K CA 1.287 57.164 56.287 -0.685 0.000 0.954 91 K CB -0.107 31.994 32.500 -0.665 0.000 0.774 91 K HN 0.226 nan 8.250 nan 0.000 0.480 92 N N -0.329 118.274 118.700 -0.161 0.000 2.205 92 N HA 0.112 4.852 4.740 0.000 0.000 0.201 92 N C 0.979 176.459 175.510 -0.051 0.000 1.128 92 N CA 0.390 53.388 53.050 -0.088 0.000 0.867 92 N CB 0.852 39.309 38.487 -0.050 0.000 0.996 92 N HN 0.347 nan 8.380 nan 0.000 0.503 93 G N -0.130 108.641 108.800 -0.048 0.000 2.194 93 G HA2 -0.281 3.680 3.960 0.000 0.000 0.236 93 G HA3 -0.281 3.680 3.960 0.000 0.000 0.236 93 G C -0.439 174.477 174.900 0.027 0.000 0.987 93 G CA -0.256 44.846 45.100 0.003 0.000 0.635 93 G HN 0.407 nan 8.290 nan 0.000 0.520 94 N N 0.852 119.565 118.700 0.021 0.000 2.454 94 N HA 0.331 5.072 4.740 0.000 0.000 0.260 94 N C 0.662 176.207 175.510 0.057 0.000 1.218 94 N CA 0.308 53.379 53.050 0.035 0.000 0.904 94 N CB 1.335 39.839 38.487 0.029 0.000 1.065 94 N HN 0.265 nan 8.380 nan 0.000 0.462 95 V N 3.370 123.320 119.914 0.059 0.000 2.508 95 V HA 0.063 4.183 4.120 0.000 0.000 0.281 95 V C 1.382 177.519 176.094 0.072 0.000 1.041 95 V CA 0.106 62.451 62.300 0.075 0.000 1.016 95 V CB 0.859 32.723 31.823 0.068 0.000 0.984 95 V HN 0.625 nan 8.190 nan 0.000 0.478 96 K N 3.054 123.507 120.400 0.089 0.000 2.287 96 K HA 0.293 4.613 4.320 0.000 0.000 0.199 96 K C -0.233 176.410 176.600 0.073 0.000 1.061 96 K CA 0.447 56.780 56.287 0.078 0.000 0.976 96 K CB 0.747 33.302 32.500 0.091 0.000 0.898 96 K HN 0.496 nan 8.250 nan 0.000 0.492 97 V N 2.678 122.648 119.914 0.095 0.000 2.488 97 V HA 0.150 4.270 4.120 0.000 0.000 0.293 97 V C -0.737 175.411 176.094 0.089 0.000 1.027 97 V CA -1.119 61.233 62.300 0.086 0.000 0.862 97 V CB 1.492 33.375 31.823 0.100 0.000 1.008 97 V HN 0.133 nan 8.190 nan 0.000 0.428 98 D N 1.947 122.383 120.400 0.059 0.000 2.354 98 D HA 0.118 4.759 4.640 0.000 0.000 0.238 98 D C 0.260 176.576 176.300 0.026 0.000 1.250 98 D CA 0.155 54.183 54.000 0.046 0.000 0.911 98 D CB 1.699 42.517 40.800 0.029 0.000 1.163 98 D HN 0.252 nan 8.370 nan 0.000 0.456 99 V N 1.410 121.333 119.914 0.015 0.000 2.599 99 V HA 0.085 4.206 4.120 0.000 0.000 0.300 99 V C 0.503 176.573 176.094 -0.040 0.000 1.034 99 V CA 0.759 63.042 62.300 -0.027 0.000 1.115 99 V CB 0.859 32.677 31.823 -0.008 0.000 0.934 99 V HN 0.535 nan 8.190 nan 0.000 0.485 100 T N 2.903 117.408 114.554 -0.080 0.000 2.903 100 T HA 0.214 4.565 4.350 0.000 0.000 0.299 100 T C 0.973 175.655 174.700 -0.030 0.000 1.093 100 T CA -0.312 61.762 62.100 -0.044 0.000 1.002 100 T CB 1.778 70.629 68.868 -0.029 0.000 1.127 100 T HN 0.480 nan 8.240 nan 0.000 0.488 101 S N 1.227 116.931 115.700 0.007 0.000 2.372 101 S HA -0.099 4.371 4.470 0.000 0.000 0.227 101 S C 2.063 176.746 174.600 0.139 0.000 1.044 101 S CA 2.021 60.246 58.200 0.042 0.000 1.050 101 S CB -0.623 62.597 63.200 0.033 0.000 0.901 101 S HN 0.918 nan 8.310 nan 0.000 0.447 102 G N 0.439 109.330 108.800 0.153 0.000 3.141 102 G HA2 0.107 4.067 3.960 0.000 0.000 0.218 102 G HA3 0.107 4.067 3.960 0.000 0.000 0.218 102 G C -0.074 174.988 174.900 0.270 0.000 1.170 102 G CA -0.307 44.965 45.100 0.286 0.000 0.769 102 G HN 0.308 nan 8.290 nan 0.000 0.546 103 N N 0.741 119.506 118.700 0.109 0.000 2.485 103 N HA 0.525 5.266 4.740 0.000 0.000 0.243 103 N C -1.147 174.212 175.510 -0.251 0.000 0.987 103 N CA -0.460 52.488 53.050 -0.169 0.000 0.940 103 N CB 0.816 39.033 38.487 -0.450 0.000 1.122 103 N HN 0.477 nan 8.380 nan 0.000 0.509 104 Y N -0.032 120.310 120.300 0.070 0.000 2.717 104 Y HA 0.479 5.029 4.550 0.000 0.000 0.345 104 Y C -1.974 174.272 175.900 0.577 0.000 1.187 104 Y CA -1.680 56.561 58.100 0.235 0.000 1.128 104 Y CB 0.356 38.836 38.460 0.032 0.000 1.360 104 Y HN 0.327 nan 8.280 nan 0.000 0.467 105 Y N -0.373 120.263 120.300 0.560 0.000 2.545 105 Y HA 0.922 5.472 4.550 0.000 0.000 0.348 105 Y C -0.862 175.305 175.900 0.446 0.000 1.002 105 Y CA -0.782 57.534 58.100 0.360 0.000 1.039 105 Y CB 2.025 40.631 38.460 0.244 0.000 1.271 105 Y HN 0.889 nan 8.280 nan 0.000 0.467 106 T N 0.852 115.712 114.554 0.510 0.000 2.863 106 T HA 0.782 5.132 4.350 0.000 0.000 0.285 106 T C -1.131 173.854 174.700 0.475 0.000 1.009 106 T CA -0.616 61.718 62.100 0.390 0.000 0.989 106 T CB 1.479 70.499 68.868 0.254 0.000 1.004 106 T HN 0.933 nan 8.240 nan 0.000 0.455 107 F N -1.063 119.035 119.950 0.247 0.000 2.599 107 F HA 0.840 5.368 4.527 0.000 0.000 0.311 107 F C -1.060 174.838 175.800 0.163 0.000 1.076 107 F CA -1.064 57.054 58.000 0.197 0.000 0.937 107 F CB 1.601 40.736 39.000 0.223 0.000 1.282 107 F HN 0.567 nan 8.300 nan 0.000 0.460 108 T N 2.428 117.102 114.554 0.202 0.000 2.890 108 T HA 0.447 4.797 4.350 0.000 0.000 0.295 108 T C -0.987 173.733 174.700 0.033 0.000 0.993 108 T CA -0.584 61.524 62.100 0.012 0.000 0.979 108 T CB 1.430 70.329 68.868 0.052 0.000 0.967 108 T HN 0.613 nan 8.240 nan 0.000 0.441 109 V N 5.787 125.586 119.914 -0.192 0.000 2.397 109 V HA 0.111 4.231 4.120 0.000 0.000 0.262 109 V C 1.262 177.235 176.094 -0.201 0.000 1.047 109 V CA 0.234 62.350 62.300 -0.307 0.000 1.003 109 V CB 0.085 31.374 31.823 -0.890 0.000 1.037 109 V HN 0.968 nan 8.190 nan 0.000 0.480 110 M N 4.131 123.728 119.600 -0.004 0.000 2.388 110 M HA 0.161 4.641 4.480 0.000 0.000 0.265 110 M C 0.164 176.555 176.300 0.151 0.000 1.088 110 M CA 1.261 56.608 55.300 0.079 0.000 1.134 110 M CB 0.314 33.016 32.600 0.170 0.000 1.384 110 M HN 0.673 nan 8.290 nan 0.000 0.447 111 Y N -0.502 119.804 120.300 0.009 0.000 2.521 111 Y HA 0.593 5.143 4.550 0.000 0.000 0.328 111 Y C -1.976 173.965 175.900 0.069 0.000 1.151 111 Y CA -1.291 56.836 58.100 0.045 0.000 1.054 111 Y CB 1.152 39.634 38.460 0.037 0.000 1.338 111 Y HN -0.090 nan 8.280 nan 0.000 0.453 112 A N 4.233 126.539 122.820 -0.856 0.000 2.589 112 A HA 0.729 5.050 4.320 0.000 0.000 0.296 112 A C -1.850 175.451 177.584 -0.473 0.000 1.062 112 A CA -0.107 51.693 52.037 -0.396 0.000 0.686 112 A CB 1.583 20.654 19.000 0.119 0.000 1.282 112 A HN 0.885 nan 8.150 nan 0.000 0.404 113 D N -0.505 119.844 120.400 -0.084 0.000 2.895 113 D HA 0.428 5.068 4.640 0.000 0.000 0.320 113 D C -0.151 176.256 176.300 0.178 0.000 1.249 113 D CA 0.026 54.042 54.000 0.026 0.000 0.997 113 D CB -0.211 40.633 40.800 0.073 0.000 1.430 113 D HN 0.234 nan 8.370 nan 0.000 0.558 114 D N -0.756 119.723 120.400 0.131 0.000 2.178 114 D HA -0.067 4.573 4.640 0.000 0.000 0.201 114 D C 1.569 177.933 176.300 0.106 0.000 0.980 114 D CA 2.243 56.303 54.000 0.099 0.000 0.842 114 D CB -0.055 40.773 40.800 0.046 0.000 0.948 114 D HN 0.348 nan 8.370 nan 0.000 0.472 115 S N -1.239 114.565 115.700 0.174 0.000 2.514 115 S HA 0.160 4.630 4.470 0.000 0.000 0.223 115 S C 0.841 175.679 174.600 0.396 0.000 1.046 115 S CA -0.085 58.227 58.200 0.187 0.000 0.914 115 S CB 0.143 63.419 63.200 0.127 0.000 0.807 115 S HN 0.207 nan 8.310 nan 0.000 0.497 116 S N 0.257 116.218 115.700 0.436 0.000 2.667 116 S HA 0.934 5.405 4.470 0.000 0.000 0.292 116 S C -0.744 174.005 174.600 0.248 0.000 1.126 116 S CA -0.434 58.007 58.200 0.401 0.000 0.881 116 S CB 1.643 65.019 63.200 0.293 0.000 1.132 116 S HN 1.265 nan 8.310 nan 0.000 0.492 117 A N 0.091 122.955 122.820 0.073 0.000 2.605 117 A HA 0.731 5.051 4.320 0.000 0.000 0.294 117 A C -2.032 175.596 177.584 0.073 0.000 1.062 117 A CA -0.657 51.371 52.037 -0.014 0.000 0.682 117 A CB 1.403 20.136 19.000 -0.445 0.000 1.278 117 A HN 1.494 nan 8.150 nan 0.000 0.410 118 L N 2.525 123.842 121.223 0.156 0.000 2.372 118 L HA 0.840 5.180 4.340 0.000 0.000 0.274 118 L C -0.723 176.247 176.870 0.166 0.000 0.988 118 L CA -0.381 54.567 54.840 0.180 0.000 0.833 118 L CB 1.113 43.296 42.059 0.206 0.000 1.236 118 L HN 0.809 nan 8.230 nan 0.000 0.410 119 I N 1.065 121.738 120.570 0.171 0.000 2.797 119 I HA 0.587 4.757 4.170 0.000 0.000 0.307 119 I C -1.142 175.124 176.117 0.248 0.000 1.033 119 I CA -0.598 60.807 61.300 0.176 0.000 1.071 119 I CB 2.021 40.081 38.000 0.099 0.000 1.255 119 I HN 0.742 nan 8.210 nan 0.000 0.445 120 H N 3.136 122.271 119.070 0.109 0.000 2.495 120 H HA 0.599 5.155 4.556 0.000 0.000 0.348 120 H C -1.558 173.766 175.328 -0.008 0.000 1.113 120 H CA -0.277 55.715 56.048 -0.095 0.000 1.195 120 H CB 2.071 31.742 29.762 -0.151 0.000 1.521 120 H HN 0.927 nan 8.280 nan 0.000 0.509 121 T N 1.350 115.403 114.554 -0.835 0.000 2.906 121 T HA 0.405 4.755 4.350 0.000 0.000 0.295 121 T C -0.796 173.531 174.700 -0.623 0.000 1.061 121 T CA -0.873 60.954 62.100 -0.456 0.000 1.000 121 T CB 0.995 69.734 68.868 -0.215 0.000 1.103 121 T HN 0.612 nan 8.240 nan 0.000 0.486 122 c N 4.241 122.732 118.600 -0.182 0.000 2.383 122 c HA 0.711 5.281 4.570 0.000 0.000 0.330 122 c C -0.566 173.566 174.090 0.070 0.000 1.168 122 c CA -0.816 55.483 56.329 -0.049 0.000 1.374 122 c CB -0.748 41.822 42.510 0.100 0.000 2.014 122 c HN 0.997 nan 8.230 nan 0.000 0.439 123 L N 6.636 127.867 121.223 0.013 0.000 2.305 123 L HA 0.521 4.861 4.340 0.000 0.000 0.281 123 L C -0.149 176.741 176.870 0.033 0.000 1.085 123 L CA 0.606 55.473 54.840 0.045 0.000 0.813 123 L CB 0.400 42.428 42.059 -0.051 0.000 1.157 123 L HN 0.770 nan 8.230 nan 0.000 0.436 124 H N 5.459 124.448 119.070 -0.136 0.000 2.589 124 H HA 0.395 4.951 4.556 0.000 0.000 0.335 124 H C -1.266 173.986 175.328 -0.127 0.000 1.019 124 H CA -0.650 55.229 56.048 -0.281 0.000 1.213 124 H CB 1.240 30.484 29.762 -0.863 0.000 1.472 124 H HN 0.636 nan 8.280 nan 0.000 0.508 125 K N 2.992 123.252 120.400 -0.234 0.000 2.613 125 K HA 0.302 4.622 4.320 0.000 0.000 0.248 125 K C -0.297 176.223 176.600 -0.135 0.000 0.959 125 K CA -0.083 56.171 56.287 -0.055 0.000 0.855 125 K CB 1.079 33.598 32.500 0.032 0.000 1.143 125 K HN 0.963 nan 8.250 nan 0.000 0.437 126 G N 4.046 112.802 108.800 -0.073 0.000 2.341 126 G HA2 -0.296 3.664 3.960 0.000 0.000 0.278 126 G HA3 -0.296 3.664 3.960 0.000 0.000 0.278 126 G C -0.115 174.726 174.900 -0.099 0.000 1.111 126 G CA 0.257 45.323 45.100 -0.056 0.000 0.982 126 G HN 1.083 nan 8.290 nan 0.000 0.502 127 N N -1.540 117.121 118.700 -0.065 0.000 2.681 127 N HA -0.276 4.464 4.740 0.000 0.000 0.250 127 N C 0.347 175.703 175.510 -0.256 0.000 1.133 127 N CA 1.687 54.763 53.050 0.044 0.000 0.732 127 N CB -0.545 38.008 38.487 0.110 0.000 1.107 127 N HN 1.142 nan 8.380 nan 0.000 0.559 128 K N 0.207 120.232 120.400 -0.624 0.000 2.427 128 K HA 0.451 4.771 4.320 0.000 0.000 0.252 128 K C -1.724 174.561 176.600 -0.525 0.000 0.931 128 K CA -0.798 55.240 56.287 -0.416 0.000 0.793 128 K CB 1.802 34.183 32.500 -0.198 0.000 1.211 128 K HN -0.215 nan 8.250 nan 0.000 0.426 129 D N 3.019 123.289 120.400 -0.217 0.000 2.304 129 D HA 0.161 4.801 4.640 0.000 0.000 0.250 129 D C 0.577 176.835 176.300 -0.070 0.000 1.107 129 D CA -0.326 53.634 54.000 -0.066 0.000 0.885 129 D CB 1.147 41.985 40.800 0.064 0.000 1.192 129 D HN 0.474 nan 8.370 nan 0.000 0.436 130 L N 1.708 122.897 121.223 -0.058 0.000 2.700 130 L HA 0.291 4.631 4.340 0.000 0.000 0.234 130 L C 0.985 177.829 176.870 -0.043 0.000 1.156 130 L CA 0.006 54.810 54.840 -0.060 0.000 0.946 130 L CB -0.780 41.232 42.059 -0.078 0.000 1.216 130 L HN 0.613 nan 8.230 nan 0.000 0.493 131 G N 0.687 109.477 108.800 -0.017 0.000 2.758 131 G HA2 -0.187 3.773 3.960 0.000 0.000 0.686 131 G HA3 -0.187 3.773 3.960 0.000 0.000 0.686 131 G C -0.641 174.243 174.900 -0.027 0.000 1.389 131 G CA -0.913 44.184 45.100 -0.005 0.000 0.845 131 G HN 0.156 nan 8.290 nan 0.000 0.572 132 D N -0.454 119.947 120.400 0.001 0.000 2.424 132 D HA 0.410 5.050 4.640 0.000 0.000 0.244 132 D C 0.391 176.618 176.300 -0.121 0.000 1.134 132 D CA 0.631 54.602 54.000 -0.048 0.000 0.881 132 D CB 1.654 42.503 40.800 0.081 0.000 1.191 132 D HN 0.569 nan 8.370 nan 0.000 0.445 133 L N 3.051 124.097 121.223 -0.295 0.000 2.476 133 L HA 0.305 4.646 4.340 0.000 0.000 0.269 133 L C -1.663 175.057 176.870 -0.250 0.000 0.965 133 L CA -0.687 54.042 54.840 -0.185 0.000 0.845 133 L CB 1.213 43.173 42.059 -0.165 0.000 1.259 133 L HN 0.254 nan 8.230 nan 0.000 0.403 134 Y N 3.423 123.727 120.300 0.006 0.000 2.387 134 Y HA 0.804 5.354 4.550 0.000 0.000 0.336 134 Y C 0.259 176.267 175.900 0.179 0.000 1.067 134 Y CA -0.449 57.726 58.100 0.126 0.000 1.114 134 Y CB 2.201 40.768 38.460 0.178 0.000 1.208 134 Y HN 0.616 nan 8.280 nan 0.000 0.458 135 A N 2.158 125.208 122.820 0.383 0.000 2.422 135 A HA 0.749 5.069 4.320 0.000 0.000 0.302 135 A C -1.691 176.088 177.584 0.324 0.000 1.041 135 A CA -0.723 51.517 52.037 0.339 0.000 0.708 135 A CB 1.066 20.153 19.000 0.144 0.000 1.257 135 A HN 0.485 nan 8.150 nan 0.000 0.414 136 V N 3.308 123.428 119.914 0.342 0.000 2.383 136 V HA 0.399 4.519 4.120 0.000 0.000 0.275 136 V C -0.540 175.665 176.094 0.186 0.000 1.036 136 V CA -0.366 62.076 62.300 0.238 0.000 0.889 136 V CB 0.896 32.876 31.823 0.262 0.000 0.985 136 V HN 0.724 nan 8.190 nan 0.000 0.459 137 L N 4.903 126.182 121.223 0.093 0.000 2.334 137 L HA 0.664 5.004 4.340 0.000 0.000 0.272 137 L C 0.044 177.069 176.870 0.259 0.000 1.020 137 L CA -0.093 54.805 54.840 0.097 0.000 0.812 137 L CB 1.665 43.566 42.059 -0.264 0.000 1.264 137 L HN 0.674 nan 8.230 nan 0.000 0.439 138 N N 0.467 119.445 118.700 0.463 0.000 2.396 138 N HA 0.303 5.043 4.740 0.000 0.000 0.275 138 N C 0.123 175.929 175.510 0.494 0.000 1.218 138 N CA -0.515 52.827 53.050 0.487 0.000 0.812 138 N CB 2.262 40.920 38.487 0.285 0.000 1.592 138 N HN 0.453 nan 8.380 nan 0.000 0.480 139 R N 0.341 120.990 120.500 0.248 0.000 2.236 139 R HA 0.079 4.419 4.340 0.000 0.000 0.208 139 R C 0.236 176.633 176.300 0.163 0.000 1.036 139 R CA 0.417 56.487 56.100 -0.051 0.000 1.001 139 R CB -0.083 30.046 30.300 -0.285 0.000 0.896 139 R HN 0.441 nan 8.270 nan 0.000 0.464 140 N N 1.425 120.232 118.700 0.179 0.000 2.354 140 N HA 0.032 4.772 4.740 0.000 0.000 0.287 140 N C 0.591 176.064 175.510 -0.062 0.000 1.016 140 N CA -0.111 52.975 53.050 0.059 0.000 0.871 140 N CB 1.802 40.293 38.487 0.007 0.000 1.299 140 N HN 0.019 nan 8.380 nan 0.000 0.482 141 K N 2.191 122.292 120.400 -0.499 0.000 2.362 141 K HA -0.026 4.294 4.320 0.000 0.000 0.200 141 K C -0.265 176.203 176.600 -0.220 0.000 1.046 141 K CA 1.107 57.028 56.287 -0.610 0.000 0.952 141 K CB 0.266 32.051 32.500 -1.191 0.000 0.753 141 K HN 0.389 nan 8.250 nan 0.000 0.466 142 D N 1.222 121.535 120.400 -0.145 0.000 2.349 142 D HA 0.020 4.660 4.640 0.000 0.000 0.214 142 D C -0.196 176.099 176.300 -0.009 0.000 1.063 142 D CA 0.321 54.288 54.000 -0.055 0.000 0.847 142 D CB 0.537 41.306 40.800 -0.052 0.000 0.933 142 D HN 0.119 nan 8.370 nan 0.000 0.513 143 T N 2.174 116.731 114.554 0.004 0.000 2.832 143 T HA 0.150 4.501 4.350 0.000 0.000 0.296 143 T C 0.532 175.266 174.700 0.057 0.000 0.968 143 T CA -0.544 61.576 62.100 0.033 0.000 1.107 143 T CB 0.876 69.772 68.868 0.047 0.000 0.916 143 T HN -0.070 nan 8.240 nan 0.000 0.517 144 N N 1.815 120.545 118.700 0.050 0.000 2.525 144 N HA 0.357 5.097 4.740 0.000 0.000 0.271 144 N C 0.131 175.664 175.510 0.039 0.000 1.194 144 N CA -0.384 52.704 53.050 0.063 0.000 0.964 144 N CB 0.608 39.123 38.487 0.046 0.000 1.126 144 N HN 0.787 nan 8.380 nan 0.000 0.452 145 A N 0.889 123.730 122.820 0.036 0.000 2.546 145 A HA 0.400 4.720 4.320 0.000 0.000 0.243 145 A C 1.044 178.528 177.584 -0.167 0.000 1.063 145 A CA 0.216 52.199 52.037 -0.091 0.000 0.757 145 A CB -0.431 18.392 19.000 -0.295 0.000 0.991 145 A HN 0.636 nan 8.150 nan 0.000 0.503 146 G N 0.830 109.552 108.800 -0.130 0.000 2.588 146 G HA2 0.374 4.334 3.960 0.000 0.000 0.281 146 G HA3 0.374 4.334 3.960 0.000 0.000 0.281 146 G C 0.231 175.010 174.900 -0.201 0.000 1.236 146 G CA -0.144 44.882 45.100 -0.123 0.000 0.969 146 G HN 0.634 nan 8.290 nan 0.000 0.504 147 D N -0.555 119.752 120.400 -0.156 0.000 2.178 147 D HA -0.070 4.570 4.640 0.000 0.000 0.201 147 D C 2.289 178.460 176.300 -0.216 0.000 0.980 147 D CA 0.968 54.862 54.000 -0.177 0.000 0.842 147 D CB 0.179 40.910 40.800 -0.115 0.000 0.948 147 D HN 0.412 nan 8.370 nan 0.000 0.472 148 K N 0.183 120.460 120.400 -0.204 0.000 2.062 148 K HA -0.035 4.286 4.320 0.000 0.000 0.205 148 K C 2.070 178.313 176.600 -0.594 0.000 1.051 148 K CA 0.378 56.477 56.287 -0.315 0.000 0.941 148 K CB -0.114 32.284 32.500 -0.170 0.000 0.719 148 K HN -0.038 nan 8.250 nan 0.000 0.440 149 V N 1.717 121.349 119.914 -0.470 0.000 2.548 149 V HA -0.196 3.924 4.120 0.000 0.000 0.249 149 V C 1.679 177.515 176.094 -0.430 0.000 1.055 149 V CA 1.651 63.664 62.300 -0.478 0.000 1.065 149 V CB -0.171 31.549 31.823 -0.172 0.000 0.681 149 V HN 0.227 nan 8.190 nan 0.000 0.462 150 K N 0.110 120.232 120.400 -0.464 0.000 2.057 150 K HA -0.078 4.242 4.320 0.000 0.000 0.207 150 K C 2.117 178.524 176.600 -0.322 0.000 1.049 150 K CA 1.429 57.415 56.287 -0.502 0.000 0.931 150 K CB -0.685 31.488 32.500 -0.545 0.000 0.714 150 K HN 0.600 nan 8.250 nan 0.000 0.440 151 G N 0.955 109.581 108.800 -0.289 0.000 2.422 151 G HA2 -0.237 3.724 3.960 0.000 0.000 0.218 151 G HA3 -0.237 3.724 3.960 0.000 0.000 0.218 151 G C 1.574 176.358 174.900 -0.194 0.000 1.140 151 G CA 0.871 45.847 45.100 -0.207 0.000 0.775 151 G HN 0.346 nan 8.290 nan 0.000 0.545 152 A N 0.118 122.774 122.820 -0.273 0.000 1.930 152 A HA 0.143 4.463 4.320 0.000 0.000 0.217 152 A C 2.575 180.096 177.584 -0.105 0.000 1.175 152 A CA 1.608 53.530 52.037 -0.192 0.000 0.627 152 A CB -0.449 18.381 19.000 -0.282 0.000 0.815 152 A HN 0.227 nan 8.150 nan 0.000 0.443 153 V N -0.269 119.555 119.914 -0.149 0.000 2.307 153 V HA -0.224 3.896 4.120 0.000 0.000 0.245 153 V C 2.758 178.814 176.094 -0.063 0.000 1.045 153 V CA 2.497 64.734 62.300 -0.105 0.000 1.024 153 V CB -1.294 30.413 31.823 -0.194 0.000 0.651 153 V HN 0.595 nan 8.190 nan 0.000 0.449 154 T N 0.663 115.171 114.554 -0.078 0.000 2.684 154 T HA -0.212 4.138 4.350 0.000 0.000 0.267 154 T C 2.036 176.715 174.700 -0.036 0.000 1.036 154 T CA 1.716 63.787 62.100 -0.048 0.000 1.148 154 T CB -0.525 68.306 68.868 -0.061 0.000 0.863 154 T HN 0.570 nan 8.240 nan 0.000 0.436 155 A N 1.214 124.008 122.820 -0.043 0.000 2.024 155 A HA 0.178 4.498 4.320 0.000 0.000 0.220 155 A C 2.306 179.887 177.584 -0.005 0.000 1.164 155 A CA 1.601 53.625 52.037 -0.021 0.000 0.643 155 A CB -0.695 18.293 19.000 -0.019 0.000 0.806 155 A HN 0.524 nan 8.150 nan 0.000 0.451 156 A N -1.708 121.108 122.820 -0.007 0.000 2.337 156 A HA 0.456 4.776 4.320 0.000 0.000 0.227 156 A C 1.050 178.624 177.584 -0.017 0.000 1.259 156 A CA 0.844 52.882 52.037 0.002 0.000 0.870 156 A CB -0.557 18.452 19.000 0.015 0.000 0.927 156 A HN 0.905 nan 8.150 nan 0.000 0.497 157 S N -1.678 114.013 115.700 -0.015 0.000 3.586 157 S HA -0.134 4.336 4.470 0.000 0.000 0.309 157 S C 0.125 174.715 174.600 -0.017 0.000 1.195 157 S CA 1.050 59.243 58.200 -0.011 0.000 0.895 157 S CB -2.196 61.003 63.200 -0.003 0.000 0.983 157 S HN 0.571 nan 8.310 nan 0.000 0.563 158 L N 0.147 121.358 121.223 -0.020 0.000 2.335 158 L HA 0.633 4.973 4.340 0.000 0.000 0.268 158 L C 0.504 177.413 176.870 0.065 0.000 1.016 158 L CA -0.943 53.903 54.840 0.010 0.000 0.805 158 L CB 0.685 42.754 42.059 0.017 0.000 1.311 158 L HN -0.110 nan 8.230 nan 0.000 0.456 159 K N 0.399 120.875 120.400 0.126 0.000 2.413 159 K HA 0.217 4.537 4.320 0.000 0.000 0.257 159 K C 0.121 176.851 176.600 0.217 0.000 0.946 159 K CA -0.465 55.896 56.287 0.123 0.000 0.823 159 K CB 1.734 34.279 32.500 0.075 0.000 1.109 159 K HN 0.395 nan 8.250 nan 0.000 0.427 160 F N 1.997 121.931 119.950 -0.026 0.000 2.451 160 F HA -0.127 4.400 4.527 0.000 0.000 0.299 160 F C 1.862 177.693 175.800 0.052 0.000 1.101 160 F CA 1.302 59.223 58.000 -0.132 0.000 1.436 160 F CB 0.321 39.175 39.000 -0.244 0.000 1.074 160 F HN 0.481 nan 8.300 nan 0.000 0.553 161 S N -0.229 115.504 115.700 0.055 0.000 2.402 161 S HA -0.153 4.317 4.470 0.000 0.000 0.229 161 S C 1.346 175.922 174.600 -0.040 0.000 1.021 161 S CA 1.297 59.492 58.200 -0.009 0.000 0.974 161 S CB -0.265 62.950 63.200 0.025 0.000 0.800 161 S HN 0.376 nan 8.310 nan 0.000 0.484 162 D N 0.065 120.479 120.400 0.023 0.000 2.363 162 D HA 0.129 4.769 4.640 0.000 0.000 0.226 162 D C -0.295 175.940 176.300 -0.108 0.000 1.020 162 D CA 0.260 54.240 54.000 -0.033 0.000 0.892 162 D CB -0.089 40.691 40.800 -0.033 0.000 0.900 162 D HN 0.259 nan 8.370 nan 0.000 0.531 163 F N 0.464 120.187 119.950 -0.377 0.000 2.384 163 F HA 0.351 4.878 4.527 0.000 0.000 0.338 163 F C 0.880 176.389 175.800 -0.485 0.000 1.103 163 F CA -0.821 56.902 58.000 -0.460 0.000 1.157 163 F CB 0.886 39.502 39.000 -0.640 0.000 1.167 163 F HN -0.309 nan 8.300 nan 0.000 0.529 164 I N 1.989 122.292 120.570 -0.445 0.000 2.336 164 I HA 0.176 4.346 4.170 0.000 0.000 0.292 164 I C 0.129 176.061 176.117 -0.309 0.000 0.991 164 I CA -0.447 60.582 61.300 -0.452 0.000 1.227 164 I CB 1.448 39.038 38.000 -0.683 0.000 1.366 164 I HN 0.463 nan 8.210 nan 0.000 0.466 165 S N 3.168 118.804 115.700 -0.108 0.000 2.545 165 S HA 0.156 4.626 4.470 0.000 0.000 0.275 165 S C 1.105 175.779 174.600 0.124 0.000 1.299 165 S CA -0.413 57.806 58.200 0.032 0.000 1.048 165 S CB 0.717 63.937 63.200 0.034 0.000 0.938 165 S HN 0.780 nan 8.310 nan 0.000 0.496 166 T N 2.081 116.763 114.554 0.214 0.000 3.107 166 T HA 0.223 4.573 4.350 0.000 0.000 0.249 166 T C 1.407 176.212 174.700 0.174 0.000 1.096 166 T CA -0.022 62.223 62.100 0.242 0.000 1.012 166 T CB -0.110 68.941 68.868 0.304 0.000 0.977 166 T HN 0.645 nan 8.240 nan 0.000 0.527 167 K N 1.201 121.684 120.400 0.137 0.000 2.160 167 K HA -0.129 4.191 4.320 0.000 0.000 0.206 167 K C 0.714 177.365 176.600 0.084 0.000 1.047 167 K CA 1.534 57.883 56.287 0.104 0.000 0.930 167 K CB -0.031 32.518 32.500 0.081 0.000 0.720 167 K HN 0.335 nan 8.250 nan 0.000 0.450 168 D N -0.568 119.878 120.400 0.077 0.000 2.368 168 D HA 0.035 4.676 4.640 0.000 0.000 0.218 168 D C 0.176 176.511 176.300 0.059 0.000 1.112 168 D CA 0.158 54.193 54.000 0.059 0.000 0.834 168 D CB 0.112 40.938 40.800 0.044 0.000 0.953 168 D HN 0.260 nan 8.370 nan 0.000 0.505 169 N N 1.182 119.929 118.700 0.078 0.000 2.449 169 N HA -0.049 4.691 4.740 0.000 0.000 0.191 169 N C -0.252 175.291 175.510 0.057 0.000 1.161 169 N CA -0.035 53.053 53.050 0.063 0.000 0.863 169 N CB 0.085 38.620 38.487 0.081 0.000 0.980 169 N HN 0.005 nan 8.380 nan 0.000 0.458 170 K N -0.921 119.518 120.400 0.066 0.000 3.150 170 K HA -0.170 4.150 4.320 0.000 0.000 0.267 170 K C -0.725 175.941 176.600 0.110 0.000 1.028 170 K CA 0.235 56.565 56.287 0.070 0.000 0.753 170 K CB -3.035 29.498 32.500 0.055 0.000 1.288 170 K HN 0.161 nan 8.250 nan 0.000 0.473 171 c N 1.725 120.379 118.600 0.091 0.000 2.657 171 c HA 0.288 4.858 4.570 0.000 0.000 0.404 171 c C 0.684 174.648 174.090 -0.209 0.000 1.291 171 c CA -0.399 55.933 56.329 0.004 0.000 2.218 171 c CB 0.098 42.565 42.510 -0.072 0.000 2.687 171 c HN 0.478 nan 8.230 nan 0.000 0.634 172 E N 0.643 120.458 120.200 -0.642 0.000 2.292 172 E HA 0.447 4.797 4.350 0.000 0.000 0.272 172 E C -1.711 174.393 176.600 -0.828 0.000 0.881 172 E CA -0.365 55.670 56.400 -0.608 0.000 0.754 172 E CB 1.945 31.300 29.700 -0.575 0.000 1.201 172 E HN 0.637 nan 8.360 nan 0.000 0.425 173 Y N 0.045 120.219 120.300 -0.210 0.000 2.524 173 Y HA 0.301 4.851 4.550 0.000 0.000 0.344 173 Y C 0.082 175.747 175.900 -0.391 0.000 1.012 173 Y CA -1.101 56.780 58.100 -0.366 0.000 1.068 173 Y CB 1.549 39.946 38.460 -0.105 0.000 1.249 173 Y HN 0.316 nan 8.280 nan 0.000 0.468 174 D N 0.862 120.969 120.400 -0.489 0.000 2.483 174 D HA 0.259 4.899 4.640 0.000 0.000 0.281 174 D C -0.072 176.126 176.300 -0.169 0.000 1.174 174 D CA -0.053 53.808 54.000 -0.231 0.000 0.938 174 D CB -0.192 40.544 40.800 -0.108 0.000 1.002 174 D HN 0.660 nan 8.370 nan 0.000 0.501 175 N N 0.655 119.294 118.700 -0.101 0.000 2.188 175 N HA -0.115 4.625 4.740 0.000 0.000 0.184 175 N C 1.733 177.202 175.510 -0.068 0.000 1.018 175 N CA 0.640 53.634 53.050 -0.092 0.000 0.858 175 N CB 0.498 38.943 38.487 -0.070 0.000 0.989 175 N HN 0.159 nan 8.380 nan 0.000 0.426 176 V N 0.615 120.499 119.914 -0.051 0.000 2.255 176 V HA -0.237 3.883 4.120 0.000 0.000 0.247 176 V C 2.181 178.251 176.094 -0.040 0.000 1.051 176 V CA 1.693 63.967 62.300 -0.042 0.000 1.018 176 V CB -0.602 31.200 31.823 -0.034 0.000 0.641 176 V HN 0.272 nan 8.190 nan 0.000 0.445 177 S N -0.475 115.201 115.700 -0.040 0.000 2.383 177 S HA -0.053 4.417 4.470 0.000 0.000 0.227 177 S C 1.911 176.503 174.600 -0.013 0.000 1.026 177 S CA 1.180 59.341 58.200 -0.064 0.000 0.981 177 S CB -0.314 62.796 63.200 -0.150 0.000 0.818 177 S HN 0.414 nan 8.310 nan 0.000 0.472 178 L N 1.500 122.744 121.223 0.035 0.000 1.989 178 L HA -0.199 4.141 4.340 0.000 0.000 0.211 178 L C 2.465 179.347 176.870 0.020 0.000 1.071 178 L CA 1.462 56.340 54.840 0.063 0.000 0.749 178 L CB -0.418 41.639 42.059 -0.003 0.000 0.890 178 L HN 0.299 nan 8.230 nan 0.000 0.431 179 K N -0.341 120.046 120.400 -0.022 0.000 2.057 179 K HA -0.143 4.177 4.320 0.000 0.000 0.207 179 K C 2.095 178.690 176.600 -0.009 0.000 1.049 179 K CA 1.780 58.052 56.287 -0.026 0.000 0.931 179 K CB -0.295 32.176 32.500 -0.048 0.000 0.714 179 K HN 0.434 nan 8.250 nan 0.000 0.440 180 S N 1.353 117.043 115.700 -0.015 0.000 2.453 180 S HA -0.008 4.462 4.470 0.000 0.000 0.231 180 S C 2.017 176.617 174.600 0.001 0.000 1.005 180 S CA 0.467 58.660 58.200 -0.012 0.000 0.949 180 S CB -0.409 62.776 63.200 -0.025 0.000 0.774 180 S HN 0.169 nan 8.310 nan 0.000 0.510 181 L N 0.288 121.518 121.223 0.011 0.000 2.275 181 L HA 0.023 4.363 4.340 0.000 0.000 0.215 181 L C 2.145 179.050 176.870 0.060 0.000 1.119 181 L CA 0.335 55.197 54.840 0.036 0.000 0.790 181 L CB -0.532 41.568 42.059 0.068 0.000 0.919 181 L HN 0.293 nan 8.230 nan 0.000 0.443 182 L N 0.141 121.398 121.223 0.056 0.000 2.189 182 L HA -0.211 4.129 4.340 0.000 0.000 0.214 182 L C 2.476 179.381 176.870 0.058 0.000 1.097 182 L CA 2.281 57.161 54.840 0.066 0.000 0.764 182 L CB -0.951 41.140 42.059 0.053 0.000 0.900 182 L HN 0.430 nan 8.230 nan 0.000 0.436 183 T N -4.851 109.728 114.554 0.042 0.000 3.105 183 T HA 0.138 4.488 4.350 0.000 0.000 0.253 183 T C 0.853 175.575 174.700 0.037 0.000 1.047 183 T CA -0.456 61.665 62.100 0.035 0.000 0.944 183 T CB 0.242 69.124 68.868 0.022 0.000 1.016 183 T HN -0.075 nan 8.240 nan 0.000 0.544 184 K N 0.000 120.428 120.400 0.046 0.000 2.780 184 K HA 0.000 4.320 4.320 0.000 0.000 0.191 184 K CA 0.000 56.316 56.287 0.048 0.000 0.838 184 K CB 0.000 32.527 32.500 0.045 0.000 1.064 184 K HN 0.000 nan 8.250 nan 0.000 0.543