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_B 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 0.000 176.627 176.600 0.044 0.000 0.988 1 K CA 0.000 56.312 56.287 0.041 0.000 0.838 1 K CB 0.000 32.524 32.500 0.039 0.000 1.064 2 c N 0.219 118.852 118.600 0.056 0.000 2.564 2 c HA 0.788 5.359 4.570 0.001 0.000 0.381 2 c C -0.414 173.710 174.090 0.056 0.000 1.297 2 c CA -0.594 55.778 56.329 0.072 0.000 1.846 2 c CB 1.634 44.207 42.510 0.105 0.000 2.198 2 c HN 0.716 nan 8.230 nan 0.000 0.507 3 T N 1.253 115.836 114.554 0.049 0.000 2.829 3 T HA 0.305 4.656 4.350 0.001 0.000 0.280 3 T C 0.228 174.913 174.700 -0.025 0.000 0.999 3 T CA -0.242 61.853 62.100 -0.008 0.000 0.983 3 T CB 0.782 69.620 68.868 -0.049 0.000 0.968 3 T HN 0.442 nan 8.240 nan 0.000 0.446 4 K N 2.752 123.147 120.400 -0.010 0.000 2.832 4 K HA 0.278 4.599 4.320 0.001 0.000 0.211 4 K C 0.103 176.693 176.600 -0.017 0.000 1.112 4 K CA -0.064 56.225 56.287 0.002 0.000 1.108 4 K CB 0.112 32.623 32.500 0.018 0.000 0.899 4 K HN 0.433 nan 8.250 nan 0.000 0.464 5 N N -0.013 118.660 118.700 -0.044 0.000 2.227 5 N HA 0.076 4.817 4.740 0.001 0.000 0.196 5 N C 0.047 175.540 175.510 -0.028 0.000 1.142 5 N CA -0.071 52.962 53.050 -0.028 0.000 0.887 5 N CB 0.575 39.052 38.487 -0.017 0.000 1.022 5 N HN 0.077 nan 8.380 nan 0.000 0.500 6 A N 1.148 123.926 122.820 -0.071 0.000 2.583 6 A HA 0.029 4.350 4.320 0.001 0.000 0.249 6 A C -0.027 177.573 177.584 0.026 0.000 1.035 6 A CA 0.351 52.375 52.037 -0.021 0.000 0.777 6 A CB -0.453 18.510 19.000 -0.061 0.000 0.942 6 A HN 0.305 nan 8.150 nan 0.000 0.516 7 L N 2.642 123.891 121.223 0.042 0.000 2.276 7 L HA 0.469 4.809 4.340 0.001 0.000 0.286 7 L C 0.957 177.848 176.870 0.034 0.000 1.061 7 L CA -0.302 54.557 54.840 0.032 0.000 0.807 7 L CB 1.275 43.355 42.059 0.035 0.000 1.177 7 L HN 0.842 nan 8.230 nan 0.000 0.429 8 A N 3.702 126.521 122.820 -0.002 0.000 2.386 8 A HA 0.173 4.493 4.320 0.001 0.000 0.248 8 A C -0.001 177.591 177.584 0.012 0.000 1.082 8 A CA -0.255 51.757 52.037 -0.041 0.000 0.789 8 A CB 0.378 19.316 19.000 -0.104 0.000 1.025 8 A HN 0.752 nan 8.150 nan 0.000 0.490 9 Q N 0.557 120.367 119.800 0.017 0.000 2.300 9 Q HA 0.105 4.446 4.340 0.001 0.000 0.280 9 Q C -0.515 175.569 176.000 0.141 0.000 1.033 9 Q CA 0.345 56.213 55.803 0.109 0.000 0.903 9 Q CB 0.316 29.140 28.738 0.143 0.000 1.195 9 Q HN 0.694 nan 8.270 nan 0.000 0.386 10 T N 3.065 117.694 114.554 0.124 0.000 2.779 10 T HA 0.334 4.685 4.350 0.001 0.000 0.296 10 T C 0.686 175.460 174.700 0.123 0.000 0.938 10 T CA 0.720 62.886 62.100 0.110 0.000 1.119 10 T CB 0.571 69.489 68.868 0.084 0.000 0.891 10 T HN 0.911 nan 8.240 nan 0.000 0.526 11 G N 3.376 112.249 108.800 0.123 0.000 2.137 11 G HA2 -0.243 3.717 3.960 0.001 0.000 0.237 11 G HA3 -0.243 3.717 3.960 0.001 0.000 0.237 11 G C 0.066 175.037 174.900 0.118 0.000 1.002 11 G CA -0.394 44.766 45.100 0.100 0.000 0.702 11 G HN 0.780 nan 8.290 nan 0.000 0.515 12 F N 1.626 121.601 119.950 0.040 0.000 2.593 12 F HA 0.358 4.886 4.527 0.000 0.000 0.393 12 F C 0.447 176.295 175.800 0.081 0.000 1.037 12 F CA -0.739 57.289 58.000 0.046 0.000 1.195 12 F CB 0.521 39.553 39.000 0.052 0.000 1.034 12 F HN 0.112 nan 8.300 nan 0.000 0.552 13 N N 6.410 124.773 118.700 -0.562 0.000 2.645 13 N HA 0.022 4.763 4.740 0.001 0.000 0.233 13 N C 1.085 176.177 175.510 -0.698 0.000 1.058 13 N CA -0.132 52.643 53.050 -0.460 0.000 0.942 13 N CB 0.449 38.833 38.487 -0.172 0.000 1.210 13 N HN 0.874 nan 8.380 nan 0.000 0.512 14 K N 2.472 122.430 120.400 -0.735 0.000 2.152 14 K HA -0.159 4.162 4.320 0.001 0.000 0.206 14 K C 0.155 176.858 176.600 0.173 0.000 1.048 14 K CA 1.287 57.434 56.287 -0.232 0.000 0.933 14 K CB 0.162 32.737 32.500 0.126 0.000 0.721 14 K HN 0.338 nan 8.250 nan 0.000 0.447 15 D N 1.115 121.544 120.400 0.049 0.000 2.178 15 D HA -0.112 4.529 4.640 0.001 0.000 0.201 15 D C 1.717 178.076 176.300 0.098 0.000 0.980 15 D CA 1.122 55.178 54.000 0.094 0.000 0.842 15 D CB 0.098 40.918 40.800 0.034 0.000 0.948 15 D HN 0.381 nan 8.370 nan 0.000 0.472 16 K N -0.429 120.010 120.400 0.066 0.000 2.062 16 K HA -0.120 4.200 4.320 0.001 0.000 0.205 16 K C 2.146 178.823 176.600 0.128 0.000 1.051 16 K CA 0.508 56.838 56.287 0.071 0.000 0.941 16 K CB -0.124 32.416 32.500 0.068 0.000 0.719 16 K HN 0.144 nan 8.250 nan 0.000 0.440 17 Y N 0.273 120.624 120.300 0.086 0.000 2.184 17 Y HA -0.106 4.445 4.550 0.001 0.000 0.290 17 Y C 0.606 176.473 175.900 -0.056 0.000 1.129 17 Y CA 1.284 59.464 58.100 0.133 0.000 1.144 17 Y CB 0.224 38.761 38.460 0.129 0.000 0.995 17 Y HN -0.141 nan 8.280 nan 0.000 0.513 18 F N 1.707 121.859 119.950 0.337 0.000 2.640 18 F HA 0.183 4.710 4.527 0.001 0.000 0.331 18 F C 0.580 176.417 175.800 0.061 0.000 1.200 18 F CA -0.519 57.596 58.000 0.192 0.000 1.278 18 F CB -0.493 38.632 39.000 0.208 0.000 1.571 18 F HN 0.184 nan 8.300 nan 0.000 0.576 19 N N -0.109 118.633 118.700 0.071 0.000 2.238 19 N HA 0.189 4.929 4.740 0.001 0.000 0.222 19 N C 1.355 176.843 175.510 -0.036 0.000 1.133 19 N CA 0.353 53.410 53.050 0.011 0.000 0.854 19 N CB 0.441 38.895 38.487 -0.055 0.000 1.041 19 N HN 0.454 nan 8.380 nan 0.000 0.510 20 G N -0.570 108.217 108.800 -0.022 0.000 2.179 20 G HA2 -0.256 3.704 3.960 0.001 0.000 0.260 20 G HA3 -0.256 3.704 3.960 0.001 0.000 0.260 20 G C -0.456 174.372 174.900 -0.119 0.000 0.977 20 G CA 0.338 45.413 45.100 -0.041 0.000 0.641 20 G HN 0.483 nan 8.290 nan 0.000 0.533 21 D N -0.360 119.909 120.400 -0.219 0.000 2.340 21 D HA 0.545 5.185 4.640 0.001 0.000 0.251 21 D C 0.781 176.836 176.300 -0.408 0.000 1.080 21 D CA -0.262 53.551 54.000 -0.312 0.000 0.971 21 D CB 1.787 42.352 40.800 -0.392 0.000 1.137 21 D HN 0.065 nan 8.370 nan 0.000 0.475 22 V N 1.356 121.014 119.914 -0.426 0.000 2.649 22 V HA 0.182 4.302 4.120 0.001 0.000 0.292 22 V C -0.390 175.339 176.094 -0.608 0.000 1.055 22 V CA -0.204 61.794 62.300 -0.503 0.000 1.023 22 V CB 0.810 32.264 31.823 -0.615 0.000 0.992 22 V HN 0.424 nan 8.190 nan 0.000 0.480 23 W N 3.041 124.036 121.300 -0.508 0.000 2.656 23 W HA 0.627 5.288 4.660 0.001 0.000 0.327 23 W C -0.916 175.337 176.519 -0.444 0.000 1.041 23 W CA -0.580 56.536 57.345 -0.381 0.000 1.229 23 W CB 1.594 30.863 29.460 -0.318 0.000 1.397 23 W HN 0.461 nan 8.180 nan 0.000 0.479 24 Y N 1.681 122.054 120.300 0.121 0.000 2.387 24 Y HA 0.490 5.040 4.550 0.001 0.000 0.336 24 Y C 0.196 176.144 175.900 0.079 0.000 1.067 24 Y CA -1.258 56.834 58.100 -0.013 0.000 1.114 24 Y CB 1.067 39.419 38.460 -0.179 0.000 1.208 24 Y HN -0.062 nan 8.280 nan 0.000 0.458 25 V N 2.893 122.954 119.914 0.246 0.000 2.372 25 V HA 0.040 4.161 4.120 0.001 0.000 0.261 25 V C 0.847 177.104 176.094 0.272 0.000 1.055 25 V CA 0.336 62.763 62.300 0.211 0.000 0.930 25 V CB 0.466 32.370 31.823 0.135 0.000 1.031 25 V HN 1.096 nan 8.190 nan 0.000 0.479 26 T N 0.250 114.959 114.554 0.258 0.000 3.031 26 T HA 0.139 4.489 4.350 0.001 0.000 0.254 26 T C 0.394 175.250 174.700 0.260 0.000 1.060 26 T CA 0.318 62.561 62.100 0.239 0.000 1.135 26 T CB 0.315 69.302 68.868 0.198 0.000 0.896 26 T HN 0.593 nan 8.240 nan 0.000 0.472 27 D N 0.138 120.720 120.400 0.304 0.000 2.753 27 D HA 0.445 5.085 4.640 0.001 0.000 0.224 27 D C -1.681 174.869 176.300 0.416 0.000 1.213 27 D CA -0.553 53.617 54.000 0.284 0.000 0.833 27 D CB 2.553 43.509 40.800 0.261 0.000 1.607 27 D HN 0.462 nan 8.370 nan 0.000 0.463 28 Y N -0.967 119.445 120.300 0.187 0.000 2.625 28 Y HA 0.732 5.283 4.550 0.001 0.000 0.338 28 Y C -1.900 173.811 175.900 -0.314 0.000 1.123 28 Y CA -1.361 56.758 58.100 0.033 0.000 1.046 28 Y CB 1.421 39.876 38.460 -0.007 0.000 1.299 28 Y HN 0.216 nan 8.280 nan 0.000 0.464 29 L N 3.102 124.093 121.223 -0.388 0.000 2.457 29 L HA 0.479 4.819 4.340 0.001 0.000 0.266 29 L C -1.677 175.135 176.870 -0.097 0.000 0.979 29 L CA -0.326 54.187 54.840 -0.545 0.000 0.857 29 L CB 1.228 42.554 42.059 -1.223 0.000 1.213 29 L HN 0.816 nan 8.230 nan 0.000 0.418 30 D N 4.402 124.812 120.400 0.017 0.000 2.317 30 D HA 0.240 4.880 4.640 0.001 0.000 0.234 30 D C 0.797 177.098 176.300 0.001 0.000 1.112 30 D CA -0.177 53.842 54.000 0.032 0.000 0.840 30 D CB 1.205 42.051 40.800 0.077 0.000 1.078 30 D HN 0.661 nan 8.370 nan 0.000 0.486 31 L N 2.521 123.751 121.223 0.011 0.000 2.622 31 L HA 0.092 4.433 4.340 0.001 0.000 0.233 31 L C 0.631 177.503 176.870 0.004 0.000 1.156 31 L CA 0.625 55.475 54.840 0.018 0.000 0.866 31 L CB -0.023 42.066 42.059 0.050 0.000 0.980 31 L HN 0.390 nan 8.230 nan 0.000 0.448 32 E N -0.345 119.850 120.200 -0.008 0.000 3.544 32 E HA 0.229 4.579 4.350 0.001 0.000 0.264 32 E C -2.385 174.202 176.600 -0.022 0.000 1.225 32 E CA -1.499 54.892 56.400 -0.014 0.000 1.045 32 E CB 1.078 30.768 29.700 -0.016 0.000 1.338 32 E HN -0.021 nan 8.360 nan 0.000 0.395 33 P HA 0.055 nan 4.420 nan 0.000 0.272 33 P C -0.257 177.033 177.300 -0.017 0.000 1.223 33 P CA -0.277 62.817 63.100 -0.010 0.000 0.784 33 P CB 0.725 32.432 31.700 0.011 0.000 0.923 34 D N 1.007 121.394 120.400 -0.022 0.000 2.368 34 D HA -0.036 4.604 4.640 0.001 0.000 0.240 34 D C 0.669 176.965 176.300 -0.008 0.000 1.169 34 D CA 0.373 54.361 54.000 -0.020 0.000 0.906 34 D CB 0.611 41.397 40.800 -0.023 0.000 1.187 34 D HN 0.387 nan 8.370 nan 0.000 0.435 35 D N -0.545 119.849 120.400 -0.009 0.000 2.117 35 D HA -0.097 4.544 4.640 0.001 0.000 0.198 35 D C 0.722 177.022 176.300 -0.001 0.000 0.982 35 D CA 0.711 54.708 54.000 -0.005 0.000 0.828 35 D CB -0.133 40.663 40.800 -0.008 0.000 0.967 35 D HN 0.194 nan 8.370 nan 0.000 0.464 36 V N -0.493 119.422 119.914 0.001 0.000 2.498 36 V HA 0.348 4.468 4.120 0.001 0.000 0.279 36 V C -2.217 173.886 176.094 0.016 0.000 1.048 36 V CA -2.204 60.099 62.300 0.005 0.000 0.967 36 V CB 0.488 32.313 31.823 0.003 0.000 0.988 36 V HN -0.044 nan 8.190 nan 0.000 0.473 37 P HA 0.264 nan 4.420 nan 0.000 0.267 37 P C -0.748 176.577 177.300 0.042 0.000 1.209 37 P CA 0.031 63.149 63.100 0.030 0.000 0.763 37 P CB 0.631 32.342 31.700 0.019 0.000 0.816 38 K N 3.004 123.451 120.400 0.078 0.000 2.601 38 K HA 0.246 4.566 4.320 0.001 0.000 0.249 38 K C -0.136 176.552 176.600 0.146 0.000 0.966 38 K CA -0.673 55.679 56.287 0.109 0.000 0.827 38 K CB 1.842 34.453 32.500 0.185 0.000 1.178 38 K HN 0.346 nan 8.250 nan 0.000 0.437 39 R N 2.889 123.411 120.500 0.037 0.000 2.399 39 R HA 0.025 4.365 4.340 0.001 0.000 0.324 39 R C -0.857 175.398 176.300 -0.075 0.000 1.030 39 R CA 0.401 56.505 56.100 0.006 0.000 0.984 39 R CB 0.152 30.402 30.300 -0.085 0.000 0.961 39 R HN 0.423 nan 8.270 nan 0.000 0.433 40 Y N 2.028 122.317 120.300 -0.018 0.000 2.341 40 Y HA 0.229 4.780 4.550 0.001 0.000 0.337 40 Y C -0.209 175.640 175.900 -0.086 0.000 1.014 40 Y CA -0.268 57.759 58.100 -0.122 0.000 1.111 40 Y CB 1.326 39.623 38.460 -0.271 0.000 1.194 40 Y HN 0.536 nan 8.280 nan 0.000 0.462 41 c N 3.901 122.315 118.600 -0.310 0.000 2.379 41 c HA 0.952 5.522 4.570 0.001 0.000 0.323 41 c C -0.341 173.718 174.090 -0.053 0.000 1.262 41 c CA -0.762 55.529 56.329 -0.064 0.000 1.581 41 c CB 0.010 42.484 42.510 -0.060 0.000 2.221 41 c HN 0.889 nan 8.230 nan 0.000 0.497 42 A N 2.084 124.977 122.820 0.121 0.000 2.547 42 A HA 0.995 5.315 4.320 0.001 0.000 0.297 42 A C -0.940 176.764 177.584 0.200 0.000 1.056 42 A CA -0.012 52.015 52.037 -0.017 0.000 0.688 42 A CB 1.271 20.080 19.000 -0.319 0.000 1.282 42 A HN 1.689 nan 8.150 nan 0.000 0.400 43 A N 0.481 123.402 122.820 0.167 0.000 2.593 43 A HA 0.962 5.282 4.320 0.001 0.000 0.290 43 A C -1.320 176.261 177.584 -0.006 0.000 1.126 43 A CA -0.154 51.923 52.037 0.068 0.000 0.695 43 A CB 1.174 20.194 19.000 0.032 0.000 1.290 43 A HN 2.353 nan 8.150 nan 0.000 0.414 44 L N -3.177 118.003 121.223 -0.071 0.000 2.568 44 L HA 1.022 5.363 4.340 0.001 0.000 0.257 44 L C -0.506 176.327 176.870 -0.061 0.000 1.024 44 L CA -0.626 54.196 54.840 -0.030 0.000 0.854 44 L CB 1.705 43.742 42.059 -0.036 0.000 1.460 44 L HN 1.591 nan 8.230 nan 0.000 0.409 45 A N 0.760 123.570 122.820 -0.017 0.000 2.374 45 A HA 1.004 5.325 4.320 0.001 0.000 0.305 45 A C -0.755 176.852 177.584 0.038 0.000 1.053 45 A CA 0.035 52.042 52.037 -0.050 0.000 0.726 45 A CB 1.528 20.494 19.000 -0.058 0.000 1.229 45 A HN 1.594 nan 8.150 nan 0.000 0.431 46 A N 1.629 124.471 122.820 0.037 0.000 2.359 46 A HA 0.930 5.250 4.320 0.001 0.000 0.303 46 A C 0.186 177.917 177.584 0.244 0.000 1.066 46 A CA 0.135 52.291 52.037 0.198 0.000 0.730 46 A CB 1.295 20.428 19.000 0.222 0.000 1.211 46 A HN 2.156 nan 8.150 nan 0.000 0.439 47 G N 0.059 109.036 108.800 0.295 0.000 2.871 47 G HA2 0.748 4.709 3.960 0.001 0.000 0.282 47 G HA3 0.748 4.709 3.960 0.001 0.000 0.282 47 G C -0.524 174.483 174.900 0.178 0.000 1.212 47 G CA 0.287 45.529 45.100 0.236 0.000 0.812 47 G HN 1.421 nan 8.290 nan 0.000 0.547 48 T N -2.559 112.055 114.554 0.100 0.000 2.876 48 T HA 0.781 5.131 4.350 0.001 0.000 0.289 48 T C -0.629 174.097 174.700 0.044 0.000 1.014 48 T CA -0.150 61.980 62.100 0.050 0.000 0.986 48 T CB 1.904 70.789 68.868 0.028 0.000 1.021 48 T HN 1.831 nan 8.240 nan 0.000 0.458 49 A N 1.679 124.520 122.820 0.036 0.000 2.414 49 A HA 0.693 5.013 4.320 0.001 0.000 0.286 49 A C 0.391 177.990 177.584 0.024 0.000 1.073 49 A CA -0.786 51.271 52.037 0.032 0.000 0.727 49 A CB 0.599 19.623 19.000 0.040 0.000 1.215 49 A HN 1.694 nan 8.150 nan 0.000 0.430 50 S N 1.269 116.980 115.700 0.018 0.000 3.711 50 S HA -0.080 4.390 4.470 0.001 0.000 0.374 50 S C 1.491 176.097 174.600 0.011 0.000 0.969 50 S CA 1.548 59.756 58.200 0.014 0.000 1.198 50 S CB -1.550 61.659 63.200 0.016 0.000 0.903 50 S HN 2.819 nan 8.310 nan 0.000 0.493 51 G N -0.249 108.556 108.800 0.008 0.000 2.205 51 G HA2 -0.371 3.589 3.960 0.001 0.000 0.269 51 G HA3 -0.371 3.589 3.960 0.001 0.000 0.269 51 G C 0.021 174.921 174.900 -0.001 0.000 0.977 51 G CA 1.087 46.188 45.100 0.003 0.000 0.652 51 G HN 0.597 nan 8.290 nan 0.000 0.539 52 K N -0.103 120.300 120.400 0.004 0.000 2.123 52 K HA 0.582 4.902 4.320 0.001 0.000 0.259 52 K C 0.438 177.033 176.600 -0.008 0.000 0.960 52 K CA -0.778 55.511 56.287 0.003 0.000 0.872 52 K CB 1.712 34.223 32.500 0.019 0.000 1.079 52 K HN 0.185 nan 8.250 nan 0.000 0.440 53 L N 3.259 124.460 121.223 -0.036 0.000 2.290 53 L HA 0.240 4.580 4.340 0.001 0.000 0.284 53 L C 0.320 177.206 176.870 0.027 0.000 1.078 53 L CA -0.154 54.632 54.840 -0.089 0.000 0.815 53 L CB 0.576 42.471 42.059 -0.272 0.000 1.162 53 L HN 0.258 nan 8.230 nan 0.000 0.435 54 K N 3.758 124.215 120.400 0.095 0.000 2.375 54 K HA 0.514 4.834 4.320 0.001 0.000 0.249 54 K C -1.175 175.560 176.600 0.225 0.000 0.942 54 K CA -0.688 55.686 56.287 0.146 0.000 0.806 54 K CB 2.973 35.542 32.500 0.114 0.000 1.227 54 K HN 0.479 nan 8.250 nan 0.000 0.430 55 E N 0.874 121.220 120.200 0.243 0.000 2.263 55 E HA 0.517 4.867 4.350 0.001 0.000 0.268 55 E C -1.713 175.030 176.600 0.238 0.000 0.884 55 E CA -0.635 55.923 56.400 0.263 0.000 0.766 55 E CB 1.833 31.738 29.700 0.342 0.000 1.196 55 E HN 0.677 nan 8.360 nan 0.000 0.416 56 A N 4.098 127.031 122.820 0.189 0.000 2.317 56 A HA 0.663 4.983 4.320 0.001 0.000 0.327 56 A C -1.433 176.259 177.584 0.180 0.000 1.178 56 A CA -0.582 51.572 52.037 0.196 0.000 0.817 56 A CB 0.810 19.907 19.000 0.161 0.000 1.189 56 A HN 0.490 nan 8.150 nan 0.000 0.489 57 L N 1.418 122.768 121.223 0.212 0.000 2.333 57 L HA 0.679 5.020 4.340 0.001 0.000 0.269 57 L C -1.001 175.982 176.870 0.188 0.000 1.010 57 L CA -0.472 54.457 54.840 0.148 0.000 0.818 57 L CB 1.757 43.891 42.059 0.125 0.000 1.306 57 L HN 0.679 nan 8.230 nan 0.000 0.430 58 Y N 1.700 121.939 120.300 -0.101 0.000 2.396 58 Y HA 0.594 5.144 4.550 0.001 0.000 0.332 58 Y C -1.329 174.368 175.900 -0.338 0.000 1.034 58 Y CA -0.599 57.333 58.100 -0.280 0.000 1.057 58 Y CB 1.178 39.510 38.460 -0.213 0.000 1.220 58 Y HN 0.715 nan 8.280 nan 0.000 0.440 59 H N 4.600 122.955 119.070 -1.190 0.000 2.622 59 H HA 0.542 5.098 4.556 0.001 0.000 0.363 59 H C -1.910 172.685 175.328 -1.222 0.000 1.151 59 H CA -0.735 54.670 56.048 -1.072 0.000 1.184 59 H CB 1.915 30.862 29.762 -1.359 0.000 1.643 59 H HN 0.611 nan 8.280 nan 0.000 0.531 60 Y N 1.264 120.994 120.300 -0.949 0.000 2.441 60 Y HA 0.274 4.824 4.550 0.001 0.000 0.334 60 Y C -1.671 173.753 175.900 -0.793 0.000 1.061 60 Y CA -1.180 56.433 58.100 -0.812 0.000 1.032 60 Y CB 1.764 39.785 38.460 -0.732 0.000 1.266 60 Y HN 0.655 nan 8.280 nan 0.000 0.441 61 D N 8.008 127.755 120.400 -1.088 0.000 2.427 61 D HA 0.413 5.054 4.640 0.001 0.000 0.226 61 D C -2.244 173.393 176.300 -1.104 0.000 1.076 61 D CA -2.668 50.758 54.000 -0.956 0.000 0.849 61 D CB 2.228 42.727 40.800 -0.502 0.000 1.052 61 D HN 0.306 nan 8.370 nan 0.000 0.515 62 P HA -0.152 nan 4.420 nan 0.000 0.216 62 P C 1.215 178.293 177.300 -0.371 0.000 1.150 62 P CA 1.135 63.818 63.100 -0.694 0.000 0.837 62 P CB 0.400 31.909 31.700 -0.318 0.000 0.786 63 K N -0.173 120.053 120.400 -0.289 0.000 1.965 63 K HA -0.151 4.170 4.320 0.001 0.000 0.220 63 K C 2.057 178.567 176.600 -0.150 0.000 1.046 63 K CA 2.748 58.935 56.287 -0.166 0.000 0.974 63 K CB -0.964 31.461 32.500 -0.125 0.000 0.738 63 K HN 0.143 nan 8.250 nan 0.000 0.444 64 T N -1.641 112.817 114.554 -0.160 0.000 2.929 64 T HA -0.130 4.220 4.350 0.001 0.000 0.271 64 T C 0.919 175.556 174.700 -0.105 0.000 1.085 64 T CA 1.457 63.492 62.100 -0.109 0.000 1.125 64 T CB -0.204 68.611 68.868 -0.088 0.000 0.874 64 T HN 0.539 nan 8.240 nan 0.000 0.494 65 Q N -0.225 119.452 119.800 -0.204 0.000 2.342 65 Q HA -0.138 4.202 4.340 0.001 0.000 0.196 65 Q C -1.065 174.939 176.000 0.007 0.000 0.629 65 Q CA 0.873 56.622 55.803 -0.089 0.000 1.365 65 Q CB -1.478 27.284 28.738 0.041 0.000 1.406 65 Q HN 0.599 nan 8.270 nan 0.000 0.840 66 D N 1.173 121.527 120.400 -0.077 0.000 2.382 66 D HA 0.220 4.861 4.640 0.001 0.000 0.245 66 D C 0.606 176.920 176.300 0.024 0.000 1.120 66 D CA 1.101 55.110 54.000 0.016 0.000 0.890 66 D CB 1.037 41.850 40.800 0.021 0.000 1.201 66 D HN 0.248 nan 8.370 nan 0.000 0.433 67 T N -1.055 113.563 114.554 0.107 0.000 2.900 67 T HA 0.754 5.104 4.350 0.001 0.000 0.303 67 T C -0.897 173.859 174.700 0.093 0.000 1.142 67 T CA -0.962 61.121 62.100 -0.028 0.000 1.007 67 T CB 1.087 69.962 68.868 0.011 0.000 1.156 67 T HN 0.294 nan 8.240 nan 0.000 0.490 68 F N -0.295 119.526 119.950 -0.215 0.000 2.619 68 F HA 0.825 5.352 4.527 0.001 0.000 0.308 68 F C -2.117 173.569 175.800 -0.190 0.000 1.097 68 F CA -1.686 56.266 58.000 -0.080 0.000 0.953 68 F CB 0.970 39.942 39.000 -0.047 0.000 1.287 68 F HN 0.623 nan 8.300 nan 0.000 0.446 69 Y N 0.252 120.731 120.300 0.299 0.000 2.549 69 Y HA 0.696 5.246 4.550 0.001 0.000 0.339 69 Y C -0.885 175.176 175.900 0.269 0.000 1.053 69 Y CA -0.842 57.408 58.100 0.250 0.000 1.105 69 Y CB 2.108 40.698 38.460 0.216 0.000 1.258 69 Y HN 0.666 nan 8.280 nan 0.000 0.478 70 D N -0.145 120.498 120.400 0.405 0.000 2.661 70 D HA 0.699 5.339 4.640 0.001 0.000 0.228 70 D C -1.642 174.853 176.300 0.325 0.000 1.210 70 D CA -0.481 53.729 54.000 0.349 0.000 0.826 70 D CB 2.627 43.604 40.800 0.295 0.000 1.542 70 D HN 0.203 nan 8.370 nan 0.000 0.447 71 V N 0.821 120.924 119.914 0.315 0.000 2.841 71 V HA 0.793 4.914 4.120 0.001 0.000 0.310 71 V C -0.674 175.597 176.094 0.294 0.000 1.090 71 V CA -0.554 61.908 62.300 0.270 0.000 0.930 71 V CB 2.048 33.990 31.823 0.199 0.000 1.014 71 V HN 0.635 nan 8.190 nan 0.000 0.425 72 S N 1.772 117.637 115.700 0.274 0.000 2.569 72 S HA 0.584 5.055 4.470 0.001 0.000 0.280 72 S C -0.976 173.728 174.600 0.174 0.000 1.111 72 S CA -0.745 57.600 58.200 0.241 0.000 0.887 72 S CB 2.345 65.704 63.200 0.265 0.000 1.095 72 S HN 0.833 nan 8.310 nan 0.000 0.476 73 E N 1.468 121.743 120.200 0.126 0.000 2.175 73 E HA 0.544 4.894 4.350 0.001 0.000 0.278 73 E C -1.365 175.287 176.600 0.086 0.000 0.969 73 E CA -0.495 55.961 56.400 0.092 0.000 0.796 73 E CB 0.620 30.357 29.700 0.062 0.000 1.104 73 E HN 0.437 nan 8.360 nan 0.000 0.395 74 L N 3.519 124.796 121.223 0.089 0.000 2.322 74 L HA 0.408 4.748 4.340 0.001 0.000 0.279 74 L C -0.101 176.826 176.870 0.095 0.000 1.036 74 L CA -0.737 54.167 54.840 0.107 0.000 0.807 74 L CB 1.518 43.666 42.059 0.150 0.000 1.226 74 L HN 0.515 nan 8.230 nan 0.000 0.433 75 Q N 2.866 122.723 119.800 0.095 0.000 2.333 75 Q HA 0.209 4.549 4.340 0.001 0.000 0.265 75 Q C -0.781 175.256 176.000 0.062 0.000 0.989 75 Q CA -0.569 55.265 55.803 0.053 0.000 0.842 75 Q CB 1.627 30.360 28.738 -0.008 0.000 1.262 75 Q HN 0.606 nan 8.270 nan 0.000 0.451 76 E N 4.133 124.359 120.200 0.044 0.000 2.003 76 E HA -0.007 4.343 4.350 0.001 0.000 0.279 76 E C 0.125 176.587 176.600 -0.230 0.000 1.132 76 E CA -0.114 56.188 56.400 -0.164 0.000 0.888 76 E CB 0.687 30.346 29.700 -0.069 0.000 1.056 76 E HN 0.645 nan 8.360 nan 0.000 0.399 77 E N 2.133 122.146 120.200 -0.310 0.000 2.274 77 E HA -0.054 4.297 4.350 0.001 0.000 0.194 77 E C 0.300 176.773 176.600 -0.211 0.000 0.996 77 E CA 0.789 57.058 56.400 -0.219 0.000 0.840 77 E CB 0.184 29.761 29.700 -0.205 0.000 0.772 77 E HN 0.583 nan 8.360 nan 0.000 0.491 78 S N -1.346 114.174 115.700 -0.300 0.000 2.707 78 S HA 0.222 4.692 4.470 0.001 0.000 0.270 78 S C -3.164 171.270 174.600 -0.276 0.000 1.031 78 S CA -1.357 56.716 58.200 -0.211 0.000 0.866 78 S CB 1.102 64.213 63.200 -0.148 0.000 1.114 78 S HN -0.263 nan 8.310 nan 0.000 0.465 79 P HA 0.410 nan 4.420 nan 0.000 0.267 79 P C 1.190 178.452 177.300 -0.063 0.000 1.209 79 P CA 1.728 64.852 63.100 0.040 0.000 0.763 79 P CB 0.130 31.936 31.700 0.176 0.000 0.816 80 G N 2.222 110.938 108.800 -0.140 0.000 2.225 80 G HA2 -0.276 3.684 3.960 0.001 0.000 0.254 80 G HA3 -0.276 3.684 3.960 0.001 0.000 0.254 80 G C 0.202 174.832 174.900 -0.450 0.000 0.988 80 G CA 0.044 44.788 45.100 -0.593 0.000 0.625 80 G HN 0.577 nan 8.290 nan 0.000 0.527 81 K N 0.527 120.510 120.400 -0.695 0.000 2.367 81 K HA 0.698 5.019 4.320 0.001 0.000 0.263 81 K C -0.855 175.139 176.600 -1.010 0.000 1.000 81 K CA -0.548 55.368 56.287 -0.618 0.000 0.891 81 K CB 0.570 32.844 32.500 -0.376 0.000 1.117 81 K HN 0.286 nan 8.250 nan 0.000 0.443 82 Y N -0.084 119.894 120.300 -0.535 0.000 2.634 82 Y HA 0.525 5.075 4.550 0.001 0.000 0.340 82 Y C 0.049 175.758 175.900 -0.320 0.000 1.058 82 Y CA -1.036 56.791 58.100 -0.456 0.000 1.081 82 Y CB 2.424 40.525 38.460 -0.599 0.000 1.295 82 Y HN 0.285 nan 8.280 nan 0.000 0.487 83 T N 1.455 116.010 114.554 0.003 0.000 2.861 83 T HA 0.773 5.123 4.350 0.001 0.000 0.287 83 T C -1.111 173.591 174.700 0.002 0.000 1.003 83 T CA -0.753 61.359 62.100 0.020 0.000 0.977 83 T CB 1.227 70.087 68.868 -0.013 0.000 0.996 83 T HN 0.730 nan 8.240 nan 0.000 0.448 84 A N 3.255 126.007 122.820 -0.114 0.000 2.332 84 A HA 0.668 4.988 4.320 0.001 0.000 0.300 84 A C -0.424 177.144 177.584 -0.027 0.000 1.153 84 A CA -0.863 51.053 52.037 -0.202 0.000 0.764 84 A CB 0.358 18.930 19.000 -0.714 0.000 1.174 84 A HN 0.822 nan 8.150 nan 0.000 0.467 85 N N 2.063 120.793 118.700 0.049 0.000 2.500 85 N HA 0.515 5.256 4.740 0.001 0.000 0.236 85 N C -0.523 175.034 175.510 0.077 0.000 1.022 85 N CA -0.165 52.905 53.050 0.034 0.000 0.935 85 N CB 0.424 38.901 38.487 -0.017 0.000 1.147 85 N HN 0.626 nan 8.380 nan 0.000 0.512 86 F N 0.676 120.716 119.950 0.151 0.000 2.378 86 F HA 0.615 5.143 4.527 0.001 0.000 0.325 86 F C 0.109 176.002 175.800 0.155 0.000 1.097 86 F CA -1.181 56.933 58.000 0.190 0.000 1.079 86 F CB 0.795 39.982 39.000 0.312 0.000 1.240 86 F HN 0.156 nan 8.300 nan 0.000 0.519 87 K N 1.318 121.952 120.400 0.390 0.000 2.427 87 K HA 0.427 4.747 4.320 0.001 0.000 0.252 87 K C -1.353 175.448 176.600 0.334 0.000 0.931 87 K CA -1.067 55.384 56.287 0.274 0.000 0.793 87 K CB 2.303 34.895 32.500 0.154 0.000 1.211 87 K HN 0.657 nan 8.250 nan 0.000 0.426 88 K N 2.650 123.225 120.400 0.293 0.000 2.276 88 K HA 0.248 4.568 4.320 0.001 0.000 0.283 88 K C -0.451 176.273 176.600 0.207 0.000 1.044 88 K CA -0.493 55.950 56.287 0.260 0.000 0.944 88 K CB 1.109 33.722 32.500 0.189 0.000 1.012 88 K HN 0.642 nan 8.250 nan 0.000 0.472 89 V N 0.001 120.057 119.914 0.237 0.000 3.130 89 V HA 0.500 4.620 4.120 0.001 0.000 0.310 89 V C -0.434 175.773 176.094 0.189 0.000 1.158 89 V CA -1.109 61.298 62.300 0.178 0.000 1.029 89 V CB 1.841 33.752 31.823 0.146 0.000 1.057 89 V HN 0.619 nan 8.190 nan 0.000 0.436 90 E N 1.216 121.473 120.200 0.096 0.000 2.342 90 E HA 0.222 4.573 4.350 0.001 0.000 0.257 90 E C 0.910 177.429 176.600 -0.134 0.000 1.150 90 E CA -0.137 56.296 56.400 0.055 0.000 0.926 90 E CB 1.188 30.908 29.700 0.033 0.000 1.074 90 E HN 0.870 nan 8.360 nan 0.000 0.449 91 K N 0.522 120.742 120.400 -0.299 0.000 2.360 91 K HA -0.155 4.166 4.320 0.001 0.000 0.201 91 K C 0.768 177.173 176.600 -0.326 0.000 1.046 91 K CA 1.594 57.481 56.287 -0.667 0.000 0.945 91 K CB -0.145 32.037 32.500 -0.529 0.000 0.750 91 K HN 0.237 nan 8.250 nan 0.000 0.464 92 N N 0.102 118.705 118.700 -0.161 0.000 2.412 92 N HA 0.062 4.803 4.740 0.001 0.000 0.184 92 N C 1.149 176.624 175.510 -0.057 0.000 1.101 92 N CA 0.750 53.747 53.050 -0.089 0.000 0.881 92 N CB 0.669 39.127 38.487 -0.047 0.000 0.969 92 N HN 0.427 nan 8.380 nan 0.000 0.459 93 G N -0.751 108.018 108.800 -0.051 0.000 2.201 93 G HA2 -0.255 3.706 3.960 0.001 0.000 0.212 93 G HA3 -0.255 3.706 3.960 0.001 0.000 0.212 93 G C -0.523 174.389 174.900 0.021 0.000 0.994 93 G CA -0.345 44.752 45.100 -0.005 0.000 0.644 93 G HN 0.372 nan 8.290 nan 0.000 0.508 94 N N 0.874 119.584 118.700 0.017 0.000 2.454 94 N HA 0.340 5.081 4.740 0.001 0.000 0.260 94 N C 0.601 176.142 175.510 0.051 0.000 1.218 94 N CA 0.207 53.275 53.050 0.030 0.000 0.904 94 N CB 1.398 39.901 38.487 0.027 0.000 1.065 94 N HN 0.212 nan 8.380 nan 0.000 0.462 95 V N 3.583 123.527 119.914 0.051 0.000 2.508 95 V HA 0.039 4.160 4.120 0.001 0.000 0.281 95 V C 1.414 177.544 176.094 0.061 0.000 1.041 95 V CA 0.224 62.562 62.300 0.064 0.000 1.016 95 V CB 0.817 32.673 31.823 0.055 0.000 0.984 95 V HN 0.644 nan 8.190 nan 0.000 0.478 96 K N 3.326 123.771 120.400 0.076 0.000 2.240 96 K HA 0.288 4.609 4.320 0.001 0.000 0.202 96 K C -0.235 176.398 176.600 0.055 0.000 1.053 96 K CA 0.460 56.786 56.287 0.064 0.000 0.973 96 K CB 0.629 33.175 32.500 0.078 0.000 0.924 96 K HN 0.449 nan 8.250 nan 0.000 0.477 97 V N 2.735 122.692 119.914 0.073 0.000 2.419 97 V HA 0.128 4.249 4.120 0.001 0.000 0.287 97 V C -0.804 175.328 176.094 0.064 0.000 1.017 97 V CA -0.985 61.351 62.300 0.059 0.000 0.844 97 V CB 1.344 33.205 31.823 0.063 0.000 1.011 97 V HN 0.156 nan 8.190 nan 0.000 0.429 98 D N 2.335 122.758 120.400 0.038 0.000 2.369 98 D HA 0.153 4.793 4.640 0.001 0.000 0.241 98 D C 0.238 176.537 176.300 -0.002 0.000 1.271 98 D CA 0.016 54.034 54.000 0.029 0.000 0.942 98 D CB 1.608 42.420 40.800 0.019 0.000 1.129 98 D HN 0.262 nan 8.370 nan 0.000 0.476 99 V N 1.750 121.658 119.914 -0.010 0.000 2.557 99 V HA 0.091 4.211 4.120 0.001 0.000 0.301 99 V C 0.801 176.854 176.094 -0.068 0.000 1.026 99 V CA 0.605 62.871 62.300 -0.056 0.000 1.137 99 V CB 0.509 32.315 31.823 -0.028 0.000 0.917 99 V HN 0.489 nan 8.190 nan 0.000 0.484 100 T N 3.338 117.823 114.554 -0.115 0.000 2.926 100 T HA 0.250 4.600 4.350 0.001 0.000 0.289 100 T C 1.055 175.719 174.700 -0.060 0.000 1.054 100 T CA -0.286 61.767 62.100 -0.078 0.000 1.015 100 T CB 1.928 70.748 68.868 -0.079 0.000 1.167 100 T HN 0.593 nan 8.240 nan 0.000 0.526 101 S N 0.552 116.240 115.700 -0.020 0.000 2.377 101 S HA 0.064 4.534 4.470 0.001 0.000 0.223 101 S C 1.973 176.630 174.600 0.095 0.000 1.030 101 S CA 1.139 59.343 58.200 0.005 0.000 0.970 101 S CB -0.431 62.770 63.200 0.003 0.000 0.830 101 S HN 0.850 nan 8.310 nan 0.000 0.473 102 G N 1.038 109.907 108.800 0.115 0.000 3.233 102 G HA2 0.132 4.093 3.960 0.001 0.000 0.227 102 G HA3 0.132 4.093 3.960 0.001 0.000 0.227 102 G C -0.176 174.846 174.900 0.203 0.000 1.175 102 G CA -0.288 44.953 45.100 0.236 0.000 0.781 102 G HN 0.259 nan 8.290 nan 0.000 0.542 103 N N 0.507 119.270 118.700 0.105 0.000 2.564 103 N HA 0.504 5.245 4.740 0.001 0.000 0.248 103 N C -1.166 174.246 175.510 -0.163 0.000 0.986 103 N CA -0.551 52.411 53.050 -0.145 0.000 0.921 103 N CB 1.102 39.277 38.487 -0.520 0.000 1.136 103 N HN 0.459 nan 8.380 nan 0.000 0.509 104 Y N -0.047 120.343 120.300 0.149 0.000 2.741 104 Y HA 0.643 5.193 4.550 0.001 0.000 0.339 104 Y C -1.955 174.300 175.900 0.592 0.000 1.226 104 Y CA -1.617 56.668 58.100 0.309 0.000 1.072 104 Y CB 0.707 39.222 38.460 0.091 0.000 1.331 104 Y HN 0.284 nan 8.280 nan 0.000 0.453 105 Y N -0.798 119.744 120.300 0.403 0.000 2.534 105 Y HA 0.829 5.379 4.550 0.001 0.000 0.345 105 Y C -1.069 175.033 175.900 0.337 0.000 1.031 105 Y CA -0.893 57.330 58.100 0.205 0.000 1.022 105 Y CB 1.715 40.276 38.460 0.167 0.000 1.292 105 Y HN 0.901 nan 8.280 nan 0.000 0.459 106 T N 1.051 115.842 114.554 0.395 0.000 2.888 106 T HA 0.808 5.159 4.350 0.001 0.000 0.284 106 T C -1.045 173.880 174.700 0.375 0.000 1.017 106 T CA -0.614 61.663 62.100 0.296 0.000 1.022 106 T CB 1.553 70.543 68.868 0.204 0.000 1.013 106 T HN 0.954 nan 8.240 nan 0.000 0.465 107 F N -1.134 118.950 119.950 0.223 0.000 2.601 107 F HA 0.774 5.302 4.527 0.001 0.000 0.309 107 F C -1.018 174.868 175.800 0.143 0.000 1.089 107 F CA -1.021 57.068 58.000 0.148 0.000 0.940 107 F CB 1.503 40.620 39.000 0.196 0.000 1.273 107 F HN 0.566 nan 8.300 nan 0.000 0.450 108 T N 2.858 117.568 114.554 0.259 0.000 2.786 108 T HA 0.482 4.832 4.350 0.001 0.000 0.283 108 T C -0.727 174.058 174.700 0.141 0.000 0.992 108 T CA -0.640 61.528 62.100 0.113 0.000 0.954 108 T CB 1.538 70.489 68.868 0.138 0.000 0.934 108 T HN 0.584 nan 8.240 nan 0.000 0.440 109 V N 5.767 125.645 119.914 -0.060 0.000 2.370 109 V HA 0.115 4.235 4.120 0.001 0.000 0.257 109 V C 1.229 177.245 176.094 -0.131 0.000 1.064 109 V CA -0.002 62.172 62.300 -0.211 0.000 0.975 109 V CB -0.082 31.294 31.823 -0.744 0.000 1.067 109 V HN 0.958 nan 8.190 nan 0.000 0.485 110 M N 3.934 123.559 119.600 0.043 0.000 2.447 110 M HA 0.175 4.655 4.480 0.001 0.000 0.264 110 M C 0.221 176.636 176.300 0.192 0.000 1.095 110 M CA 1.279 56.648 55.300 0.116 0.000 1.125 110 M CB 0.177 32.887 32.600 0.184 0.000 1.389 110 M HN 0.620 nan 8.290 nan 0.000 0.459 111 Y N -0.362 119.958 120.300 0.033 0.000 2.521 111 Y HA 0.597 5.147 4.550 0.001 0.000 0.326 111 Y C -2.024 173.927 175.900 0.085 0.000 1.176 111 Y CA -1.294 56.846 58.100 0.067 0.000 1.079 111 Y CB 1.126 39.619 38.460 0.054 0.000 1.341 111 Y HN -0.046 nan 8.280 nan 0.000 0.456 112 A N 3.925 126.280 122.820 -0.775 0.000 2.608 112 A HA 0.741 5.061 4.320 0.001 0.000 0.292 112 A C -1.891 175.394 177.584 -0.498 0.000 1.066 112 A CA -0.062 51.745 52.037 -0.384 0.000 0.676 112 A CB 1.591 20.662 19.000 0.118 0.000 1.277 112 A HN 0.918 nan 8.150 nan 0.000 0.413 113 D N -0.710 119.636 120.400 -0.090 0.000 2.921 113 D HA 0.379 5.019 4.640 0.001 0.000 0.329 113 D C -0.124 176.283 176.300 0.179 0.000 1.293 113 D CA -0.096 53.911 54.000 0.012 0.000 0.964 113 D CB -0.222 40.596 40.800 0.030 0.000 1.435 113 D HN 0.206 nan 8.370 nan 0.000 0.548 114 D N -1.111 119.362 120.400 0.120 0.000 2.263 114 D HA -0.002 4.638 4.640 0.001 0.000 0.208 114 D C 1.039 177.391 176.300 0.086 0.000 0.971 114 D CA 1.430 55.479 54.000 0.082 0.000 0.867 114 D CB 0.171 40.994 40.800 0.039 0.000 0.929 114 D HN 0.194 nan 8.370 nan 0.000 0.492 115 S N -1.642 114.168 115.700 0.184 0.000 2.554 115 S HA 0.180 4.651 4.470 0.001 0.000 0.227 115 S C 0.271 175.134 174.600 0.437 0.000 1.050 115 S CA -0.277 58.047 58.200 0.207 0.000 0.927 115 S CB 0.692 63.979 63.200 0.145 0.000 0.859 115 S HN 0.275 nan 8.310 nan 0.000 0.494 116 S N 0.244 116.240 115.700 0.493 0.000 2.638 116 S HA 0.929 5.400 4.470 0.001 0.000 0.274 116 S C -1.037 173.676 174.600 0.189 0.000 1.157 116 S CA -0.547 57.904 58.200 0.418 0.000 0.826 116 S CB 1.866 65.238 63.200 0.287 0.000 1.139 116 S HN 0.443 nan 8.310 nan 0.000 0.474 117 A N -0.044 122.761 122.820 -0.024 0.000 2.610 117 A HA 0.827 5.147 4.320 0.001 0.000 0.291 117 A C -2.089 175.519 177.584 0.041 0.000 1.086 117 A CA -0.697 51.295 52.037 -0.074 0.000 0.677 117 A CB 1.503 20.221 19.000 -0.470 0.000 1.278 117 A HN 1.617 nan 8.150 nan 0.000 0.414 118 L N 1.844 123.146 121.223 0.132 0.000 2.406 118 L HA 0.866 5.206 4.340 0.001 0.000 0.272 118 L C -0.895 176.073 176.870 0.164 0.000 0.980 118 L CA -0.343 54.603 54.840 0.178 0.000 0.831 118 L CB 1.398 43.584 42.059 0.212 0.000 1.253 118 L HN 0.862 nan 8.230 nan 0.000 0.406 119 I N 0.881 121.560 120.570 0.183 0.000 2.828 119 I HA 0.555 4.725 4.170 0.001 0.000 0.302 119 I C -1.454 174.826 176.117 0.271 0.000 1.101 119 I CA -0.665 60.745 61.300 0.182 0.000 1.031 119 I CB 2.203 40.246 38.000 0.072 0.000 1.231 119 I HN 0.779 nan 8.210 nan 0.000 0.427 120 H N 3.398 122.563 119.070 0.159 0.000 2.492 120 H HA 0.626 5.182 4.556 0.001 0.000 0.345 120 H C -1.528 173.809 175.328 0.016 0.000 1.136 120 H CA -0.169 55.862 56.048 -0.027 0.000 1.202 120 H CB 2.085 31.808 29.762 -0.064 0.000 1.524 120 H HN 0.913 nan 8.280 nan 0.000 0.506 121 T N 1.547 115.578 114.554 -0.871 0.000 2.900 121 T HA 0.397 4.748 4.350 0.001 0.000 0.295 121 T C -0.892 173.441 174.700 -0.612 0.000 1.044 121 T CA -0.868 60.921 62.100 -0.519 0.000 0.995 121 T CB 0.848 69.578 68.868 -0.230 0.000 1.072 121 T HN 0.625 nan 8.240 nan 0.000 0.473 122 c N 4.786 123.237 118.600 -0.247 0.000 2.346 122 c HA 0.743 5.313 4.570 0.001 0.000 0.326 122 c C -0.561 173.531 174.090 0.003 0.000 1.224 122 c CA -0.852 55.415 56.329 -0.103 0.000 1.408 122 c CB -0.564 41.954 42.510 0.013 0.000 2.089 122 c HN 1.037 nan 8.230 nan 0.000 0.456 123 L N 6.144 127.351 121.223 -0.025 0.000 2.265 123 L HA 0.556 4.897 4.340 0.001 0.000 0.288 123 L C -0.399 176.470 176.870 -0.001 0.000 1.058 123 L CA 0.560 55.404 54.840 0.006 0.000 0.809 123 L CB 0.386 42.405 42.059 -0.066 0.000 1.179 123 L HN 0.850 nan 8.230 nan 0.000 0.429 124 H N 4.178 123.126 119.070 -0.203 0.000 2.511 124 H HA 0.555 5.111 4.556 0.001 0.000 0.328 124 H C -1.208 174.066 175.328 -0.090 0.000 1.044 124 H CA -0.436 55.447 56.048 -0.276 0.000 1.212 124 H CB 0.932 30.245 29.762 -0.748 0.000 1.428 124 H HN 0.664 nan 8.280 nan 0.000 0.483 125 K N 3.165 123.347 120.400 -0.362 0.000 2.545 125 K HA 0.428 4.748 4.320 0.001 0.000 0.252 125 K C 0.043 176.493 176.600 -0.250 0.000 0.948 125 K CA 0.040 56.219 56.287 -0.180 0.000 0.827 125 K CB 1.165 33.648 32.500 -0.028 0.000 1.128 125 K HN 0.947 nan 8.250 nan 0.000 0.429 126 G N 3.433 112.128 108.800 -0.174 0.000 2.176 126 G HA2 -0.330 3.631 3.960 0.001 0.000 0.252 126 G HA3 -0.330 3.631 3.960 0.001 0.000 0.252 126 G C -0.198 174.614 174.900 -0.148 0.000 1.024 126 G CA 0.373 45.402 45.100 -0.119 0.000 0.755 126 G HN 1.007 nan 8.290 nan 0.000 0.507 127 N N -1.813 116.721 118.700 -0.277 0.000 2.780 127 N HA -0.156 4.584 4.740 0.001 0.000 0.247 127 N C -0.148 175.295 175.510 -0.112 0.000 1.076 127 N CA 1.498 54.510 53.050 -0.063 0.000 0.688 127 N CB -0.643 37.917 38.487 0.123 0.000 0.957 127 N HN 1.201 nan 8.380 nan 0.000 0.551 128 K N -1.686 118.385 120.400 -0.548 0.000 2.561 128 K HA 0.457 4.778 4.320 0.001 0.000 0.254 128 K C -1.916 174.623 176.600 -0.103 0.000 0.942 128 K CA -0.966 55.255 56.287 -0.110 0.000 0.818 128 K CB 1.254 33.705 32.500 -0.082 0.000 1.306 128 K HN -0.197 nan 8.250 nan 0.000 0.435 129 D N 2.398 122.896 120.400 0.164 0.000 2.383 129 D HA 0.080 4.721 4.640 0.001 0.000 0.252 129 D C 0.287 176.605 176.300 0.030 0.000 1.166 129 D CA -0.279 53.812 54.000 0.152 0.000 0.879 129 D CB 0.960 41.846 40.800 0.143 0.000 1.164 129 D HN 0.439 nan 8.370 nan 0.000 0.462 130 L N 2.020 123.241 121.223 -0.002 0.000 2.592 130 L HA 0.272 4.612 4.340 0.001 0.000 0.227 130 L C 1.226 178.078 176.870 -0.030 0.000 1.127 130 L CA 0.558 55.377 54.840 -0.034 0.000 0.884 130 L CB -0.973 41.048 42.059 -0.063 0.000 1.065 130 L HN 0.705 nan 8.230 nan 0.000 0.457 131 G N -0.733 108.062 108.800 -0.008 0.000 2.661 131 G HA2 -0.154 3.806 3.960 0.001 0.000 0.685 131 G HA3 -0.154 3.806 3.960 0.001 0.000 0.685 131 G C -0.847 174.037 174.900 -0.027 0.000 1.298 131 G CA -0.755 44.342 45.100 -0.006 0.000 0.855 131 G HN 0.079 nan 8.290 nan 0.000 0.560 132 D N -0.560 119.836 120.400 -0.007 0.000 2.339 132 D HA 0.501 5.141 4.640 0.001 0.000 0.245 132 D C 0.189 176.419 176.300 -0.117 0.000 1.115 132 D CA 0.444 54.416 54.000 -0.046 0.000 0.917 132 D CB 2.244 43.044 40.800 0.001 0.000 1.192 132 D HN 0.617 nan 8.370 nan 0.000 0.428 133 L N 1.763 122.845 121.223 -0.235 0.000 2.614 133 L HA 0.252 4.592 4.340 0.001 0.000 0.264 133 L C -1.861 174.894 176.870 -0.193 0.000 0.940 133 L CA -0.607 54.142 54.840 -0.152 0.000 0.903 133 L CB 1.202 43.174 42.059 -0.145 0.000 1.306 133 L HN 0.277 nan 8.230 nan 0.000 0.410 134 Y N 3.345 123.650 120.300 0.009 0.000 2.361 134 Y HA 0.808 5.359 4.550 0.001 0.000 0.332 134 Y C 0.411 176.384 175.900 0.122 0.000 1.101 134 Y CA -0.252 57.907 58.100 0.099 0.000 1.137 134 Y CB 2.123 40.660 38.460 0.129 0.000 1.207 134 Y HN 0.644 nan 8.280 nan 0.000 0.463 135 A N 2.090 125.118 122.820 0.346 0.000 2.393 135 A HA 0.743 5.063 4.320 0.001 0.000 0.306 135 A C -1.583 176.196 177.584 0.325 0.000 1.050 135 A CA -0.724 51.494 52.037 0.303 0.000 0.724 135 A CB 0.975 20.045 19.000 0.117 0.000 1.248 135 A HN 0.497 nan 8.150 nan 0.000 0.424 136 V N 3.329 123.459 119.914 0.360 0.000 2.439 136 V HA 0.433 4.553 4.120 0.001 0.000 0.282 136 V C -0.091 176.108 176.094 0.175 0.000 1.039 136 V CA -0.128 62.323 62.300 0.251 0.000 0.913 136 V CB 0.926 32.913 31.823 0.274 0.000 0.983 136 V HN 0.730 nan 8.190 nan 0.000 0.460 137 L N 4.594 125.863 121.223 0.076 0.000 2.330 137 L HA 0.694 5.034 4.340 0.001 0.000 0.271 137 L C -0.096 176.911 176.870 0.229 0.000 1.013 137 L CA -0.519 54.365 54.840 0.073 0.000 0.816 137 L CB 1.738 43.636 42.059 -0.267 0.000 1.287 137 L HN 0.588 nan 8.230 nan 0.000 0.435 138 N N 0.343 119.291 118.700 0.413 0.000 2.331 138 N HA 0.273 5.013 4.740 0.001 0.000 0.280 138 N C 0.014 175.818 175.510 0.490 0.000 1.155 138 N CA -0.630 52.694 53.050 0.457 0.000 0.822 138 N CB 2.529 41.169 38.487 0.255 0.000 1.619 138 N HN 0.519 nan 8.380 nan 0.000 0.476 139 R N 0.589 121.262 120.500 0.289 0.000 2.237 139 R HA 0.030 4.371 4.340 0.001 0.000 0.219 139 R C 0.208 176.614 176.300 0.177 0.000 1.080 139 R CA 0.597 56.717 56.100 0.033 0.000 0.995 139 R CB -0.747 29.447 30.300 -0.177 0.000 0.875 139 R HN 0.512 nan 8.270 nan 0.000 0.462 140 N N 0.809 119.592 118.700 0.138 0.000 2.346 140 N HA 0.030 4.770 4.740 0.001 0.000 0.289 140 N C 0.293 175.687 175.510 -0.193 0.000 1.027 140 N CA -0.124 52.906 53.050 -0.033 0.000 0.864 140 N CB 1.685 40.156 38.487 -0.028 0.000 1.370 140 N HN -0.059 nan 8.380 nan 0.000 0.481 141 K N 1.608 121.617 120.400 -0.651 0.000 2.442 141 K HA 0.041 4.362 4.320 0.001 0.000 0.198 141 K C -0.092 176.370 176.600 -0.230 0.000 1.042 141 K CA 1.191 57.082 56.287 -0.661 0.000 0.958 141 K CB 0.349 32.172 32.500 -1.129 0.000 0.766 141 K HN 0.352 nan 8.250 nan 0.000 0.474 142 D N 0.873 121.182 120.400 -0.152 0.000 2.462 142 D HA 0.049 4.690 4.640 0.001 0.000 0.221 142 D C -0.523 175.765 176.300 -0.020 0.000 1.173 142 D CA 0.051 54.016 54.000 -0.059 0.000 0.831 142 D CB 0.839 41.606 40.800 -0.054 0.000 1.001 142 D HN 0.085 nan 8.370 nan 0.000 0.499 143 T N 1.769 116.317 114.554 -0.009 0.000 2.806 143 T HA 0.211 4.562 4.350 0.001 0.000 0.290 143 T C 0.506 175.231 174.700 0.042 0.000 0.966 143 T CA -0.660 61.451 62.100 0.018 0.000 1.060 143 T CB 1.233 70.118 68.868 0.029 0.000 0.927 143 T HN -0.040 nan 8.240 nan 0.000 0.485 144 N N 1.635 120.356 118.700 0.035 0.000 2.513 144 N HA 0.392 5.132 4.740 0.001 0.000 0.274 144 N C 0.051 175.574 175.510 0.022 0.000 1.189 144 N CA -0.497 52.580 53.050 0.046 0.000 0.975 144 N CB 0.642 39.147 38.487 0.030 0.000 1.157 144 N HN 0.751 nan 8.380 nan 0.000 0.465 145 A N 0.626 123.455 122.820 0.015 0.000 2.548 145 A HA 0.409 4.730 4.320 0.001 0.000 0.247 145 A C 1.029 178.510 177.584 -0.172 0.000 1.067 145 A CA 0.142 52.125 52.037 -0.091 0.000 0.757 145 A CB -0.502 18.353 19.000 -0.241 0.000 0.996 145 A HN 0.656 nan 8.150 nan 0.000 0.504 146 G N 0.804 109.531 108.800 -0.122 0.000 2.588 146 G HA2 0.372 4.332 3.960 0.001 0.000 0.281 146 G HA3 0.372 4.332 3.960 0.001 0.000 0.281 146 G C 0.194 174.980 174.900 -0.190 0.000 1.236 146 G CA -0.161 44.869 45.100 -0.117 0.000 0.969 146 G HN 0.631 nan 8.290 nan 0.000 0.504 147 D N -0.645 119.665 120.400 -0.149 0.000 2.224 147 D HA -0.046 4.594 4.640 0.001 0.000 0.205 147 D C 2.320 178.499 176.300 -0.200 0.000 0.965 147 D CA 0.809 54.705 54.000 -0.173 0.000 0.852 147 D CB 0.204 40.934 40.800 -0.116 0.000 0.947 147 D HN 0.401 nan 8.370 nan 0.000 0.494 148 K N 0.490 120.784 120.400 -0.176 0.000 2.025 148 K HA -0.080 4.240 4.320 0.001 0.000 0.207 148 K C 2.257 178.527 176.600 -0.550 0.000 1.049 148 K CA 1.213 57.330 56.287 -0.283 0.000 0.933 148 K CB -0.168 32.275 32.500 -0.094 0.000 0.714 148 K HN 0.142 nan 8.250 nan 0.000 0.438 149 V N -0.507 119.177 119.914 -0.383 0.000 2.667 149 V HA -0.124 3.997 4.120 0.001 0.000 0.252 149 V C 1.861 177.745 176.094 -0.350 0.000 1.065 149 V CA 1.403 63.486 62.300 -0.361 0.000 1.083 149 V CB -0.419 31.351 31.823 -0.089 0.000 0.692 149 V HN 0.106 nan 8.190 nan 0.000 0.468 150 K N 1.171 121.335 120.400 -0.394 0.000 2.148 150 K HA 0.093 4.414 4.320 0.001 0.000 0.204 150 K C 2.231 178.658 176.600 -0.288 0.000 1.050 150 K CA 1.366 57.390 56.287 -0.437 0.000 0.942 150 K CB -0.733 31.452 32.500 -0.524 0.000 0.724 150 K HN 0.618 nan 8.250 nan 0.000 0.446 151 G N 0.535 109.172 108.800 -0.272 0.000 2.408 151 G HA2 -0.249 3.711 3.960 0.001 0.000 0.217 151 G HA3 -0.249 3.711 3.960 0.001 0.000 0.217 151 G C 1.551 176.337 174.900 -0.190 0.000 1.150 151 G CA 0.865 45.842 45.100 -0.206 0.000 0.776 151 G HN 0.352 nan 8.290 nan 0.000 0.542 152 A N 0.188 122.849 122.820 -0.265 0.000 1.902 152 A HA 0.082 4.403 4.320 0.001 0.000 0.217 152 A C 2.589 180.117 177.584 -0.094 0.000 1.181 152 A CA 1.761 53.688 52.037 -0.184 0.000 0.623 152 A CB -0.587 18.255 19.000 -0.263 0.000 0.818 152 A HN 0.245 nan 8.150 nan 0.000 0.443 153 V N -0.382 119.460 119.914 -0.121 0.000 2.343 153 V HA -0.218 3.902 4.120 0.001 0.000 0.247 153 V C 2.740 178.800 176.094 -0.057 0.000 1.051 153 V CA 2.460 64.712 62.300 -0.081 0.000 1.036 153 V CB -1.185 30.552 31.823 -0.143 0.000 0.654 153 V HN 0.601 nan 8.190 nan 0.000 0.451 154 T N 0.462 114.971 114.554 -0.075 0.000 2.708 154 T HA -0.144 4.207 4.350 0.001 0.000 0.266 154 T C 2.026 176.703 174.700 -0.040 0.000 1.037 154 T CA 1.583 63.652 62.100 -0.051 0.000 1.146 154 T CB -0.443 68.386 68.868 -0.065 0.000 0.865 154 T HN 0.563 nan 8.240 nan 0.000 0.435 155 A N 1.113 123.906 122.820 -0.046 0.000 2.076 155 A HA 0.202 4.522 4.320 0.001 0.000 0.220 155 A C 2.210 179.788 177.584 -0.010 0.000 1.160 155 A CA 1.511 53.534 52.037 -0.025 0.000 0.653 155 A CB -0.618 18.369 19.000 -0.022 0.000 0.801 155 A HN 0.497 nan 8.150 nan 0.000 0.455 156 A N -1.384 121.427 122.820 -0.015 0.000 2.337 156 A HA 0.450 4.770 4.320 0.001 0.000 0.227 156 A C 1.077 178.644 177.584 -0.029 0.000 1.259 156 A CA 0.787 52.816 52.037 -0.013 0.000 0.870 156 A CB -0.631 18.354 19.000 -0.024 0.000 0.927 156 A HN 0.901 nan 8.150 nan 0.000 0.497 157 S N -1.793 113.895 115.700 -0.021 0.000 3.521 157 S HA -0.141 4.330 4.470 0.001 0.000 0.328 157 S C 0.001 174.588 174.600 -0.021 0.000 1.165 157 S CA 0.906 59.097 58.200 -0.016 0.000 0.941 157 S CB -1.654 61.541 63.200 -0.008 0.000 0.951 157 S HN 0.397 nan 8.310 nan 0.000 0.539 158 L N 0.838 122.045 121.223 -0.027 0.000 2.365 158 L HA 0.635 4.975 4.340 0.001 0.000 0.267 158 L C 0.520 177.420 176.870 0.050 0.000 1.033 158 L CA -0.179 54.659 54.840 -0.003 0.000 0.802 158 L CB 0.671 42.717 42.059 -0.021 0.000 1.267 158 L HN 0.064 nan 8.230 nan 0.000 0.457 159 K N 0.673 121.133 120.400 0.101 0.000 2.394 159 K HA 0.199 4.519 4.320 0.001 0.000 0.260 159 K C 0.373 177.082 176.600 0.182 0.000 0.967 159 K CA -0.413 55.937 56.287 0.105 0.000 0.855 159 K CB 1.269 33.808 32.500 0.066 0.000 1.101 159 K HN 0.326 nan 8.250 nan 0.000 0.433 160 F N 2.429 122.361 119.950 -0.031 0.000 2.202 160 F HA -0.253 4.274 4.527 0.001 0.000 0.301 160 F C 2.245 178.074 175.800 0.049 0.000 1.082 160 F CA 2.094 60.011 58.000 -0.138 0.000 1.313 160 F CB 0.073 38.919 39.000 -0.257 0.000 1.024 160 F HN 0.589 nan 8.300 nan 0.000 0.495 161 S N -1.123 114.610 115.700 0.056 0.000 2.469 161 S HA -0.178 4.292 4.470 0.001 0.000 0.238 161 S C 1.614 176.192 174.600 -0.037 0.000 0.998 161 S CA 1.436 59.638 58.200 0.004 0.000 0.957 161 S CB -0.528 62.695 63.200 0.039 0.000 0.764 161 S HN 0.402 nan 8.310 nan 0.000 0.514 162 D N 0.159 120.566 120.400 0.012 0.000 2.333 162 D HA 0.244 4.884 4.640 0.001 0.000 0.208 162 D C -0.269 175.966 176.300 -0.108 0.000 0.984 162 D CA 0.120 54.104 54.000 -0.028 0.000 0.873 162 D CB -0.149 40.646 40.800 -0.008 0.000 0.935 162 D HN 0.368 nan 8.370 nan 0.000 0.521 163 F N 0.602 120.300 119.950 -0.420 0.000 2.418 163 F HA 0.272 4.799 4.527 0.001 0.000 0.341 163 F C 0.881 176.382 175.800 -0.499 0.000 1.120 163 F CA -0.476 57.219 58.000 -0.508 0.000 1.232 163 F CB 0.586 39.120 39.000 -0.777 0.000 1.175 163 F HN -0.306 nan 8.300 nan 0.000 0.569 164 I N 1.628 121.932 120.570 -0.444 0.000 2.412 164 I HA 0.220 4.390 4.170 0.001 0.000 0.296 164 I C 0.171 176.076 176.117 -0.353 0.000 0.987 164 I CA -0.142 60.881 61.300 -0.462 0.000 1.180 164 I CB 1.605 39.181 38.000 -0.706 0.000 1.340 164 I HN 0.430 nan 8.210 nan 0.000 0.455 165 S N 1.886 117.508 115.700 -0.130 0.000 2.610 165 S HA 0.280 4.750 4.470 0.001 0.000 0.273 165 S C 0.949 175.609 174.600 0.100 0.000 1.274 165 S CA -0.365 57.846 58.200 0.019 0.000 1.023 165 S CB 0.875 64.104 63.200 0.048 0.000 0.962 165 S HN 0.791 nan 8.310 nan 0.000 0.523 166 T N -0.181 114.484 114.554 0.185 0.000 3.044 166 T HA 0.285 4.635 4.350 0.001 0.000 0.260 166 T C 1.212 176.007 174.700 0.159 0.000 1.019 166 T CA -0.230 62.002 62.100 0.219 0.000 0.921 166 T CB -0.011 69.032 68.868 0.291 0.000 1.053 166 T HN 0.472 nan 8.240 nan 0.000 0.533 167 K N 0.967 121.443 120.400 0.127 0.000 2.211 167 K HA -0.113 4.208 4.320 0.001 0.000 0.204 167 K C 1.268 177.913 176.600 0.074 0.000 1.047 167 K CA 1.542 57.887 56.287 0.097 0.000 0.935 167 K CB -0.000 32.546 32.500 0.078 0.000 0.728 167 K HN 0.235 nan 8.250 nan 0.000 0.452 168 D N -0.408 120.031 120.400 0.066 0.000 2.338 168 D HA 0.002 4.642 4.640 0.001 0.000 0.208 168 D C 0.989 177.315 176.300 0.042 0.000 0.997 168 D CA 0.227 54.255 54.000 0.047 0.000 0.880 168 D CB 0.104 40.926 40.800 0.036 0.000 0.980 168 D HN 0.070 nan 8.370 nan 0.000 0.509 169 N N 1.573 120.303 118.700 0.050 0.000 2.573 169 N HA -0.176 4.565 4.740 0.001 0.000 0.196 169 N C -0.156 175.363 175.510 0.015 0.000 1.064 169 N CA 0.732 53.798 53.050 0.027 0.000 0.922 169 N CB -0.087 38.417 38.487 0.028 0.000 0.947 169 N HN 0.294 nan 8.380 nan 0.000 0.450 170 K N -1.276 119.144 120.400 0.033 0.000 3.181 170 K HA -0.153 4.168 4.320 0.001 0.000 0.269 170 K C -0.750 175.882 176.600 0.054 0.000 1.097 170 K CA 0.152 56.460 56.287 0.036 0.000 0.783 170 K CB -2.376 30.141 32.500 0.027 0.000 1.267 170 K HN 0.216 nan 8.250 nan 0.000 0.484 171 c N 1.691 120.305 118.600 0.024 0.000 2.644 171 c HA 0.187 4.758 4.570 0.001 0.000 0.417 171 c C 0.964 174.894 174.090 -0.266 0.000 1.304 171 c CA -0.393 55.882 56.329 -0.091 0.000 2.035 171 c CB 0.114 42.487 42.510 -0.228 0.000 2.673 171 c HN 0.286 nan 8.230 nan 0.000 0.602 172 E N 1.180 121.077 120.200 -0.504 0.000 2.238 172 E HA 0.482 4.833 4.350 0.001 0.000 0.267 172 E C -1.540 174.623 176.600 -0.728 0.000 0.887 172 E CA -0.356 55.742 56.400 -0.504 0.000 0.769 172 E CB 2.008 31.430 29.700 -0.464 0.000 1.187 172 E HN 0.635 nan 8.360 nan 0.000 0.416 173 Y N 0.117 120.314 120.300 -0.171 0.000 2.499 173 Y HA 0.235 4.785 4.550 0.001 0.000 0.347 173 Y C -0.024 175.656 175.900 -0.367 0.000 0.987 173 Y CA -1.025 56.904 58.100 -0.284 0.000 1.044 173 Y CB 1.699 40.135 38.460 -0.040 0.000 1.245 173 Y HN 0.303 nan 8.280 nan 0.000 0.461 174 D N 1.340 121.439 120.400 -0.503 0.000 2.485 174 D HA 0.250 4.890 4.640 0.001 0.000 0.256 174 D C 0.104 176.279 176.300 -0.207 0.000 1.141 174 D CA 0.055 53.889 54.000 -0.278 0.000 0.942 174 D CB -0.021 40.674 40.800 -0.175 0.000 1.003 174 D HN 0.670 nan 8.370 nan 0.000 0.507 175 N N 0.979 119.607 118.700 -0.120 0.000 2.142 175 N HA -0.114 4.626 4.740 0.001 0.000 0.186 175 N C 1.761 177.226 175.510 -0.075 0.000 1.023 175 N CA 0.944 53.930 53.050 -0.106 0.000 0.852 175 N CB 0.508 38.952 38.487 -0.072 0.000 0.998 175 N HN 0.188 nan 8.380 nan 0.000 0.424 176 V N 1.092 120.973 119.914 -0.056 0.000 2.252 176 V HA -0.260 3.860 4.120 0.001 0.000 0.249 176 V C 2.265 178.332 176.094 -0.045 0.000 1.056 176 V CA 1.803 64.076 62.300 -0.046 0.000 1.022 176 V CB -0.941 30.859 31.823 -0.038 0.000 0.641 176 V HN 0.251 nan 8.190 nan 0.000 0.445 177 S N 0.220 115.892 115.700 -0.047 0.000 2.370 177 S HA -0.170 4.300 4.470 0.001 0.000 0.226 177 S C 1.919 176.505 174.600 -0.023 0.000 1.033 177 S CA 1.595 59.752 58.200 -0.072 0.000 1.011 177 S CB -0.525 62.594 63.200 -0.135 0.000 0.852 177 S HN 0.359 nan 8.310 nan 0.000 0.457 178 L N 1.904 123.146 121.223 0.032 0.000 1.990 178 L HA -0.111 4.229 4.340 0.001 0.000 0.213 178 L C 2.062 178.943 176.870 0.018 0.000 1.072 178 L CA 1.836 56.715 54.840 0.064 0.000 0.755 178 L CB -0.744 41.310 42.059 -0.009 0.000 0.889 178 L HN 0.223 nan 8.230 nan 0.000 0.432 179 K N -1.129 119.256 120.400 -0.024 0.000 2.155 179 K HA -0.070 4.251 4.320 0.001 0.000 0.203 179 K C 2.041 178.635 176.600 -0.011 0.000 1.052 179 K CA 1.360 57.631 56.287 -0.027 0.000 0.948 179 K CB -0.186 32.284 32.500 -0.050 0.000 0.728 179 K HN 0.498 nan 8.250 nan 0.000 0.448 180 S N 1.080 116.769 115.700 -0.017 0.000 2.436 180 S HA -0.012 4.458 4.470 0.001 0.000 0.228 180 S C 1.856 176.454 174.600 -0.003 0.000 1.014 180 S CA 0.516 58.708 58.200 -0.015 0.000 0.950 180 S CB -0.363 62.820 63.200 -0.028 0.000 0.784 180 S HN 0.162 nan 8.310 nan 0.000 0.504 181 L N 0.452 121.677 121.223 0.004 0.000 2.551 181 L HA 0.130 4.470 4.340 0.001 0.000 0.228 181 L C 2.125 179.028 176.870 0.055 0.000 1.153 181 L CA 0.126 54.981 54.840 0.026 0.000 0.851 181 L CB -0.449 41.636 42.059 0.044 0.000 0.959 181 L HN 0.280 nan 8.230 nan 0.000 0.451 182 L N -0.088 121.165 121.223 0.049 0.000 2.201 182 L HA -0.146 4.194 4.340 0.001 0.000 0.212 182 L C 2.711 179.614 176.870 0.055 0.000 1.105 182 L CA 2.184 57.062 54.840 0.063 0.000 0.775 182 L CB -0.681 41.409 42.059 0.051 0.000 0.913 182 L HN 0.434 nan 8.230 nan 0.000 0.440 183 T N -2.614 111.962 114.554 0.038 0.000 2.809 183 T HA -0.072 4.279 4.350 0.001 0.000 0.260 183 T C 1.091 175.812 174.700 0.035 0.000 1.039 183 T CA 0.538 62.657 62.100 0.031 0.000 1.141 183 T CB -0.202 68.677 68.868 0.019 0.000 0.869 183 T HN 0.316 nan 8.240 nan 0.000 0.437 184 K N 0.000 120.421 120.400 0.036 0.000 2.780 184 K HA 0.000 4.320 4.320 0.001 0.000 0.191 184 K CA 0.000 56.310 56.287 0.038 0.000 0.838 184 K CB 0.000 32.517 32.500 0.028 0.000 1.064 184 K HN 0.000 nan 8.250 nan 0.000 0.543