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 2np1_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 0.000 176.641 176.600 0.068 0.000 0.988 1 K CA 0.000 56.322 56.287 0.058 0.000 0.838 1 K CB 0.000 32.532 32.500 0.053 0.000 1.064 2 c N 0.358 119.009 118.600 0.085 0.000 2.352 2 c HA 0.704 5.274 4.570 -0.000 0.000 0.387 2 c C 0.352 174.500 174.090 0.097 0.000 1.294 2 c CA -0.409 55.986 56.329 0.110 0.000 2.137 2 c CB 1.326 43.920 42.510 0.140 0.000 2.146 2 c HN 0.694 nan 8.230 nan 0.000 0.559 3 T N 1.175 115.792 114.554 0.106 0.000 2.859 3 T HA 0.376 4.726 4.350 -0.000 0.000 0.281 3 T C 0.328 175.020 174.700 -0.012 0.000 1.005 3 T CA -0.570 61.539 62.100 0.015 0.000 1.025 3 T CB 0.937 69.774 68.868 -0.051 0.000 0.977 3 T HN 0.661 nan 8.240 nan 0.000 0.458 4 K N 1.207 121.595 120.400 -0.020 0.000 2.501 4 K HA 0.224 4.544 4.320 -0.000 0.000 0.204 4 K C -0.027 176.547 176.600 -0.042 0.000 1.067 4 K CA -0.416 55.863 56.287 -0.014 0.000 1.060 4 K CB 0.431 32.937 32.500 0.010 0.000 0.873 4 K HN 0.171 nan 8.250 nan 0.000 0.540 5 N N 1.880 120.543 118.700 -0.062 0.000 2.453 5 N HA 0.149 4.889 4.740 -0.000 0.000 0.270 5 N C -0.917 174.556 175.510 -0.062 0.000 1.195 5 N CA -0.062 52.960 53.050 -0.047 0.000 0.902 5 N CB 0.934 39.407 38.487 -0.024 0.000 1.186 5 N HN 0.237 nan 8.380 nan 0.000 0.510 6 A N 0.611 123.369 122.820 -0.104 0.000 2.289 6 A HA 0.441 4.761 4.320 -0.000 0.000 0.298 6 A C -0.112 177.454 177.584 -0.029 0.000 1.208 6 A CA -0.403 51.583 52.037 -0.085 0.000 0.845 6 A CB 0.451 19.339 19.000 -0.187 0.000 1.125 6 A HN 0.199 nan 8.150 nan 0.000 0.517 7 L N 2.908 124.132 121.223 0.002 0.000 2.257 7 L HA 0.390 4.730 4.340 -0.000 0.000 0.290 7 L C 0.958 177.829 176.870 0.002 0.000 1.044 7 L CA -0.081 54.758 54.840 -0.001 0.000 0.810 7 L CB 0.795 42.860 42.059 0.010 0.000 1.193 7 L HN 0.877 nan 8.230 nan 0.000 0.425 8 A N 4.516 127.315 122.820 -0.036 0.000 2.498 8 A HA 0.166 4.486 4.320 -0.000 0.000 0.239 8 A C 0.476 178.054 177.584 -0.011 0.000 1.068 8 A CA -0.228 51.765 52.037 -0.074 0.000 0.766 8 A CB 0.121 19.046 19.000 -0.125 0.000 1.003 8 A HN 0.801 nan 8.150 nan 0.000 0.497 9 Q N 1.447 121.252 119.800 0.007 0.000 2.352 9 Q HA 0.339 4.679 4.340 -0.000 0.000 0.260 9 Q C 0.060 176.129 176.000 0.115 0.000 0.976 9 Q CA 0.125 55.980 55.803 0.087 0.000 0.881 9 Q CB 0.465 29.279 28.738 0.126 0.000 1.235 9 Q HN 0.568 nan 8.270 nan 0.000 0.419 10 T N 2.211 116.826 114.554 0.102 0.000 2.834 10 T HA 0.398 4.748 4.350 -0.000 0.000 0.298 10 T C 0.875 175.639 174.700 0.106 0.000 0.966 10 T CA 0.896 63.051 62.100 0.093 0.000 1.141 10 T CB -0.443 68.465 68.868 0.067 0.000 0.905 10 T HN 1.165 nan 8.240 nan 0.000 0.535 11 G N 4.485 113.351 108.800 0.109 0.000 2.182 11 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.248 11 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.248 11 G C -0.089 174.871 174.900 0.100 0.000 1.042 11 G CA -0.031 45.121 45.100 0.087 0.000 0.775 11 G HN 0.939 nan 8.290 nan 0.000 0.501 12 F N 1.329 121.295 119.950 0.026 0.000 2.543 12 F HA 0.496 5.023 4.527 -0.000 0.000 0.375 12 F C 0.305 176.147 175.800 0.070 0.000 1.075 12 F CA -1.414 56.602 58.000 0.026 0.000 1.225 12 F CB 0.700 39.711 39.000 0.019 0.000 1.099 12 F HN 0.102 nan 8.300 nan 0.000 0.561 13 N N 6.406 124.748 118.700 -0.596 0.000 2.521 13 N HA 0.085 4.825 4.740 -0.000 0.000 0.236 13 N C 0.878 175.983 175.510 -0.675 0.000 1.067 13 N CA 0.001 52.762 53.050 -0.482 0.000 0.939 13 N CB 0.589 38.967 38.487 -0.182 0.000 1.201 13 N HN 0.812 nan 8.380 nan 0.000 0.511 14 K N 2.164 122.216 120.400 -0.581 0.000 2.063 14 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 14 K C 0.213 176.945 176.600 0.219 0.000 1.048 14 K CA 1.805 58.057 56.287 -0.058 0.000 0.928 14 K CB 0.230 32.825 32.500 0.159 0.000 0.713 14 K HN 0.531 nan 8.250 nan 0.000 0.442 15 D N 0.105 120.555 120.400 0.084 0.000 2.149 15 D HA -0.138 4.502 4.640 -0.000 0.000 0.198 15 D C 1.691 178.048 176.300 0.095 0.000 0.990 15 D CA 1.290 55.350 54.000 0.101 0.000 0.839 15 D CB 0.097 40.922 40.800 0.041 0.000 0.948 15 D HN 0.185 nan 8.370 nan 0.000 0.460 16 K N -0.896 119.542 120.400 0.063 0.000 2.137 16 K HA -0.060 4.260 4.320 -0.000 0.000 0.202 16 K C 1.912 178.575 176.600 0.105 0.000 1.052 16 K CA 0.356 56.678 56.287 0.058 0.000 0.961 16 K CB -0.110 32.420 32.500 0.050 0.000 0.741 16 K HN 0.165 nan 8.250 nan 0.000 0.452 17 Y N 0.637 120.971 120.300 0.058 0.000 2.133 17 Y HA -0.140 4.410 4.550 -0.000 0.000 0.287 17 Y C 0.843 176.697 175.900 -0.076 0.000 1.134 17 Y CA 1.441 59.596 58.100 0.092 0.000 1.133 17 Y CB 0.033 38.539 38.460 0.077 0.000 0.987 17 Y HN -0.133 nan 8.280 nan 0.000 0.502 18 F N 1.803 121.926 119.950 0.289 0.000 2.833 18 F HA 0.119 4.646 4.527 -0.000 0.000 0.327 18 F C 1.055 176.883 175.800 0.047 0.000 1.184 18 F CA -0.316 57.778 58.000 0.156 0.000 1.328 18 F CB -0.785 38.324 39.000 0.182 0.000 1.440 18 F HN 0.240 nan 8.300 nan 0.000 0.569 19 N N 0.066 118.805 118.700 0.065 0.000 2.398 19 N HA 0.086 4.826 4.740 -0.000 0.000 0.188 19 N C 1.553 177.046 175.510 -0.028 0.000 1.122 19 N CA 0.788 53.842 53.050 0.007 0.000 0.866 19 N CB 0.134 38.584 38.487 -0.062 0.000 0.970 19 N HN 0.411 nan 8.380 nan 0.000 0.462 20 G N -0.485 108.299 108.800 -0.026 0.000 2.157 20 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.239 20 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.239 20 G C -0.563 174.269 174.900 -0.114 0.000 0.982 20 G CA 0.252 45.330 45.100 -0.037 0.000 0.650 20 G HN 0.537 nan 8.290 nan 0.000 0.527 21 D N -1.087 119.185 120.400 -0.213 0.000 2.437 21 D HA 0.605 5.245 4.640 -0.000 0.000 0.259 21 D C 0.564 176.623 176.300 -0.402 0.000 1.118 21 D CA -0.295 53.524 54.000 -0.302 0.000 1.017 21 D CB 1.710 42.289 40.800 -0.369 0.000 1.120 21 D HN 0.108 nan 8.370 nan 0.000 0.541 22 V N 1.154 120.806 119.914 -0.437 0.000 2.607 22 V HA 0.305 4.425 4.120 -0.000 0.000 0.289 22 V C -0.728 174.968 176.094 -0.662 0.000 1.053 22 V CA -0.303 61.695 62.300 -0.503 0.000 0.996 22 V CB 0.896 32.400 31.823 -0.532 0.000 0.995 22 V HN 0.490 nan 8.190 nan 0.000 0.476 23 W N 3.118 124.116 121.300 -0.504 0.000 2.587 23 W HA 0.620 5.280 4.660 -0.000 0.000 0.324 23 W C -0.862 175.365 176.519 -0.487 0.000 1.040 23 W CA -0.536 56.572 57.345 -0.395 0.000 1.222 23 W CB 1.427 30.725 29.460 -0.271 0.000 1.381 23 W HN 0.453 nan 8.180 nan 0.000 0.483 24 Y N 1.759 122.132 120.300 0.122 0.000 2.361 24 Y HA 0.481 5.030 4.550 -0.000 0.000 0.332 24 Y C 0.264 176.225 175.900 0.102 0.000 1.101 24 Y CA -1.147 56.948 58.100 -0.008 0.000 1.137 24 Y CB 0.985 39.347 38.460 -0.165 0.000 1.207 24 Y HN -0.043 nan 8.280 nan 0.000 0.463 25 V N 2.933 123.005 119.914 0.263 0.000 2.408 25 V HA 0.065 4.185 4.120 -0.000 0.000 0.267 25 V C 0.814 177.080 176.094 0.286 0.000 1.047 25 V CA 0.321 62.759 62.300 0.231 0.000 0.937 25 V CB 0.744 32.657 31.823 0.151 0.000 0.999 25 V HN 1.083 nan 8.190 nan 0.000 0.472 26 T N 0.536 115.259 114.554 0.281 0.000 3.040 26 T HA 0.192 4.542 4.350 -0.000 0.000 0.252 26 T C 0.207 175.079 174.700 0.286 0.000 1.064 26 T CA 0.187 62.442 62.100 0.259 0.000 1.110 26 T CB 0.154 69.151 68.868 0.216 0.000 0.921 26 T HN 0.616 nan 8.240 nan 0.000 0.480 27 D N -0.061 120.544 120.400 0.342 0.000 2.736 27 D HA 0.571 5.211 4.640 -0.000 0.000 0.223 27 D C -1.529 175.064 176.300 0.489 0.000 1.231 27 D CA -0.817 53.382 54.000 0.332 0.000 0.818 27 D CB 1.644 42.602 40.800 0.264 0.000 1.587 27 D HN 0.469 nan 8.370 nan 0.000 0.463 28 Y N -0.271 120.155 120.300 0.210 0.000 2.638 28 Y HA 0.791 5.341 4.550 0.000 0.000 0.335 28 Y C -2.212 173.446 175.900 -0.404 0.000 1.155 28 Y CA -1.532 56.581 58.100 0.021 0.000 1.046 28 Y CB 1.117 39.586 38.460 0.015 0.000 1.303 28 Y HN 0.382 nan 8.280 nan 0.000 0.460 29 L N 3.009 123.943 121.223 -0.482 0.000 2.446 29 L HA 0.509 4.849 4.340 -0.000 0.000 0.268 29 L C -1.673 175.142 176.870 -0.091 0.000 0.975 29 L CA -0.299 54.200 54.840 -0.569 0.000 0.848 29 L CB 1.446 42.864 42.059 -1.069 0.000 1.225 29 L HN 0.826 nan 8.230 nan 0.000 0.410 30 D N 4.407 124.804 120.400 -0.006 0.000 2.274 30 D HA 0.207 4.847 4.640 -0.000 0.000 0.239 30 D C 0.697 177.003 176.300 0.010 0.000 1.104 30 D CA -0.400 53.626 54.000 0.043 0.000 0.840 30 D CB 1.489 42.339 40.800 0.083 0.000 1.100 30 D HN 0.469 nan 8.370 nan 0.000 0.477 31 L N 2.721 123.964 121.223 0.034 0.000 2.270 31 L HA 0.103 4.443 4.340 -0.000 0.000 0.210 31 L C 0.933 177.814 176.870 0.018 0.000 1.104 31 L CA 1.160 56.024 54.840 0.040 0.000 0.804 31 L CB -0.532 41.578 42.059 0.085 0.000 0.937 31 L HN 0.514 nan 8.230 nan 0.000 0.450 32 E N 1.158 121.363 120.200 0.008 0.000 2.683 32 E HA 0.221 4.571 4.350 -0.000 0.000 0.224 32 E C -2.205 174.385 176.600 -0.017 0.000 1.046 32 E CA -1.617 54.781 56.400 -0.003 0.000 0.811 32 E CB 1.379 31.078 29.700 -0.002 0.000 1.296 32 E HN 0.126 nan 8.360 nan 0.000 0.421 33 P HA 0.178 nan 4.420 nan 0.000 0.284 33 P C -0.316 176.964 177.300 -0.033 0.000 1.253 33 P CA -0.505 62.581 63.100 -0.024 0.000 0.800 33 P CB 1.131 32.823 31.700 -0.014 0.000 0.961 34 D N 1.479 121.850 120.400 -0.048 0.000 2.341 34 D HA -0.055 4.585 4.640 -0.000 0.000 0.235 34 D C 1.106 177.383 176.300 -0.038 0.000 1.265 34 D CA 0.274 54.243 54.000 -0.052 0.000 0.888 34 D CB 0.457 41.213 40.800 -0.074 0.000 1.192 34 D HN 0.350 nan 8.370 nan 0.000 0.462 35 D N -0.510 119.868 120.400 -0.037 0.000 2.120 35 D HA -0.061 4.579 4.640 -0.000 0.000 0.202 35 D C 0.625 176.909 176.300 -0.027 0.000 0.972 35 D CA 0.471 54.454 54.000 -0.028 0.000 0.837 35 D CB 0.016 40.800 40.800 -0.027 0.000 0.989 35 D HN 0.074 nan 8.370 nan 0.000 0.469 36 V N 2.623 122.518 119.914 -0.033 0.000 2.530 36 V HA 0.255 4.375 4.120 -0.000 0.000 0.282 36 V C -2.448 173.627 176.094 -0.031 0.000 1.048 36 V CA -1.518 60.765 62.300 -0.029 0.000 0.997 36 V CB 1.388 33.192 31.823 -0.031 0.000 0.987 36 V HN -0.063 nan 8.190 nan 0.000 0.477 37 P HA 0.394 nan 4.420 nan 0.000 0.292 37 P C -1.590 175.710 177.300 0.001 0.000 1.326 37 P CA -0.383 62.711 63.100 -0.010 0.000 0.787 37 P CB 0.351 32.051 31.700 0.000 0.000 0.903 38 K N 3.162 123.555 120.400 -0.011 0.000 2.572 38 K HA 0.471 4.791 4.320 -0.000 0.000 0.244 38 K C -0.378 176.272 176.600 0.083 0.000 0.965 38 K CA -0.788 55.516 56.287 0.029 0.000 0.943 38 K CB 1.921 34.411 32.500 -0.018 0.000 1.154 38 K HN 0.202 nan 8.250 nan 0.000 0.447 39 R N 2.575 123.171 120.500 0.160 0.000 2.296 39 R HA 0.148 4.488 4.340 -0.000 0.000 0.323 39 R C -0.730 175.771 176.300 0.334 0.000 1.067 39 R CA -0.017 56.213 56.100 0.216 0.000 0.946 39 R CB 0.175 30.572 30.300 0.162 0.000 0.991 39 R HN 0.466 nan 8.270 nan 0.000 0.448 40 Y N 1.295 121.575 120.300 -0.034 0.000 2.596 40 Y HA 0.408 4.958 4.550 -0.000 0.000 0.326 40 Y C 0.281 176.139 175.900 -0.070 0.000 1.167 40 Y CA -1.536 56.507 58.100 -0.096 0.000 1.246 40 Y CB 1.375 39.747 38.460 -0.147 0.000 1.347 40 Y HN 0.494 nan 8.280 nan 0.000 0.515 41 c N 1.249 119.832 118.600 -0.028 0.000 2.561 41 c HA 0.979 5.549 4.570 -0.000 0.000 0.319 41 c C -0.324 173.729 174.090 -0.061 0.000 1.198 41 c CA -0.837 55.502 56.329 0.017 0.000 1.665 41 c CB 0.672 43.169 42.510 -0.022 0.000 2.258 41 c HN 0.834 nan 8.230 nan 0.000 0.493 42 A N 1.228 124.094 122.820 0.078 0.000 2.604 42 A HA 1.003 5.323 4.320 -0.000 0.000 0.295 42 A C -1.135 176.568 177.584 0.198 0.000 1.067 42 A CA 0.058 52.058 52.037 -0.062 0.000 0.683 42 A CB 1.241 19.984 19.000 -0.429 0.000 1.281 42 A HN 1.941 nan 8.150 nan 0.000 0.407 43 A N 0.127 123.041 122.820 0.156 0.000 2.609 43 A HA 0.941 5.261 4.320 -0.000 0.000 0.291 43 A C -1.249 176.318 177.584 -0.028 0.000 1.096 43 A CA -0.030 52.035 52.037 0.045 0.000 0.684 43 A CB 1.117 20.114 19.000 -0.005 0.000 1.282 43 A HN 2.409 nan 8.150 nan 0.000 0.412 44 L N -2.968 118.209 121.223 -0.077 0.000 2.600 44 L HA 1.048 5.388 4.340 -0.000 0.000 0.257 44 L C -0.511 176.328 176.870 -0.051 0.000 1.048 44 L CA -0.615 54.201 54.840 -0.039 0.000 0.869 44 L CB 1.885 43.912 42.059 -0.052 0.000 1.482 44 L HN 1.663 nan 8.230 nan 0.000 0.408 45 A N 0.745 123.555 122.820 -0.017 0.000 2.414 45 A HA 0.936 5.256 4.320 -0.000 0.000 0.286 45 A C -0.677 176.922 177.584 0.026 0.000 1.073 45 A CA 0.085 52.094 52.037 -0.047 0.000 0.727 45 A CB 1.132 20.096 19.000 -0.059 0.000 1.215 45 A HN 1.418 nan 8.150 nan 0.000 0.430 46 A N 1.780 124.613 122.820 0.021 0.000 2.304 46 A HA 0.948 5.268 4.320 -0.000 0.000 0.323 46 A C 0.450 178.163 177.584 0.215 0.000 1.195 46 A CA 0.187 52.315 52.037 0.150 0.000 0.826 46 A CB 1.018 20.055 19.000 0.061 0.000 1.184 46 A HN 2.167 nan 8.150 nan 0.000 0.496 47 G N -0.084 108.901 108.800 0.309 0.000 2.664 47 G HA2 0.711 4.671 3.960 -0.000 0.000 0.303 47 G HA3 0.711 4.671 3.960 -0.000 0.000 0.303 47 G C -0.575 174.434 174.900 0.180 0.000 1.243 47 G CA 0.291 45.534 45.100 0.238 0.000 0.826 47 G HN 1.479 nan 8.290 nan 0.000 0.498 48 T N -2.842 111.772 114.554 0.100 0.000 2.900 48 T HA 0.868 5.218 4.350 -0.000 0.000 0.295 48 T C -0.582 174.142 174.700 0.040 0.000 1.044 48 T CA 0.058 62.187 62.100 0.048 0.000 0.995 48 T CB 1.857 70.738 68.868 0.022 0.000 1.072 48 T HN 2.135 nan 8.240 nan 0.000 0.473 49 A N 1.134 123.972 122.820 0.030 0.000 2.547 49 A HA 0.730 5.050 4.320 -0.000 0.000 0.297 49 A C 0.540 178.136 177.584 0.021 0.000 1.056 49 A CA -0.415 51.638 52.037 0.027 0.000 0.688 49 A CB 0.915 19.935 19.000 0.033 0.000 1.282 49 A HN 1.750 nan 8.150 nan 0.000 0.400 50 S N 0.296 116.006 115.700 0.016 0.000 3.402 50 S HA -0.133 4.337 4.470 -0.000 0.000 0.329 50 S C 1.539 176.146 174.600 0.010 0.000 1.194 50 S CA 2.167 60.374 58.200 0.013 0.000 0.951 50 S CB -1.478 61.731 63.200 0.016 0.000 0.975 50 S HN 2.858 nan 8.310 nan 0.000 0.574 51 G N 0.052 108.857 108.800 0.008 0.000 2.141 51 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.242 51 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.242 51 G C -0.303 174.596 174.900 -0.002 0.000 0.982 51 G CA 0.520 45.621 45.100 0.003 0.000 0.662 51 G HN 0.828 nan 8.290 nan 0.000 0.527 52 K N -0.180 120.220 120.400 0.000 0.000 2.385 52 K HA 0.753 5.073 4.320 -0.000 0.000 0.248 52 K C -0.114 176.474 176.600 -0.019 0.000 0.955 52 K CA -1.219 55.064 56.287 -0.006 0.000 0.816 52 K CB 2.151 34.657 32.500 0.010 0.000 1.250 52 K HN 0.086 nan 8.250 nan 0.000 0.434 53 L N 2.340 123.529 121.223 -0.057 0.000 2.416 53 L HA 0.218 4.558 4.340 -0.000 0.000 0.272 53 L C 0.081 176.958 176.870 0.011 0.000 1.161 53 L CA 0.054 54.825 54.840 -0.116 0.000 0.845 53 L CB 0.204 42.083 42.059 -0.299 0.000 1.119 53 L HN 0.414 nan 8.230 nan 0.000 0.464 54 K N 3.233 123.684 120.400 0.086 0.000 2.435 54 K HA 0.533 4.853 4.320 -0.000 0.000 0.251 54 K C -1.215 175.508 176.600 0.205 0.000 0.954 54 K CA -0.741 55.626 56.287 0.133 0.000 0.820 54 K CB 2.800 35.364 32.500 0.106 0.000 1.292 54 K HN 0.497 nan 8.250 nan 0.000 0.436 55 E N 0.750 121.077 120.200 0.212 0.000 2.275 55 E HA 0.588 4.938 4.350 -0.000 0.000 0.270 55 E C -1.731 174.991 176.600 0.203 0.000 0.882 55 E CA -0.669 55.863 56.400 0.219 0.000 0.758 55 E CB 1.860 31.717 29.700 0.262 0.000 1.195 55 E HN 0.672 nan 8.360 nan 0.000 0.419 56 A N 4.748 127.665 122.820 0.161 0.000 2.337 56 A HA 0.734 5.054 4.320 -0.000 0.000 0.329 56 A C -1.311 176.362 177.584 0.149 0.000 1.146 56 A CA -0.651 51.491 52.037 0.174 0.000 0.800 56 A CB 0.887 19.977 19.000 0.150 0.000 1.220 56 A HN 0.659 nan 8.150 nan 0.000 0.472 57 L N 1.229 122.556 121.223 0.175 0.000 2.354 57 L HA 0.614 4.954 4.340 -0.000 0.000 0.269 57 L C -1.460 175.478 176.870 0.114 0.000 1.005 57 L CA -0.806 54.091 54.840 0.096 0.000 0.819 57 L CB 2.302 44.395 42.059 0.057 0.000 1.311 57 L HN 0.842 nan 8.230 nan 0.000 0.423 58 Y N 1.593 121.782 120.300 -0.185 0.000 2.386 58 Y HA 0.501 5.051 4.550 -0.000 0.000 0.334 58 Y C -1.317 174.314 175.900 -0.448 0.000 1.002 58 Y CA -0.594 57.298 58.100 -0.347 0.000 1.068 58 Y CB 1.270 39.589 38.460 -0.236 0.000 1.203 58 Y HN 0.538 nan 8.280 nan 0.000 0.443 59 H N 5.049 123.344 119.070 -1.292 0.000 2.589 59 H HA 0.411 4.967 4.556 0.000 0.000 0.351 59 H C -1.960 172.568 175.328 -1.334 0.000 1.074 59 H CA -0.702 54.620 56.048 -1.210 0.000 1.203 59 H CB 1.711 30.513 29.762 -1.599 0.000 1.558 59 H HN 0.643 nan 8.280 nan 0.000 0.522 60 Y N 1.987 121.650 120.300 -1.062 0.000 2.373 60 Y HA 0.289 4.839 4.550 -0.000 0.000 0.336 60 Y C -1.356 174.017 175.900 -0.878 0.000 0.979 60 Y CA -1.063 56.502 58.100 -0.892 0.000 1.080 60 Y CB 1.516 39.567 38.460 -0.682 0.000 1.190 60 Y HN 0.617 nan 8.280 nan 0.000 0.446 61 D N 8.521 128.140 120.400 -1.301 0.000 2.373 61 D HA 0.314 4.954 4.640 -0.000 0.000 0.227 61 D C -1.952 173.711 176.300 -1.061 0.000 1.091 61 D CA -2.663 50.699 54.000 -1.064 0.000 0.840 61 D CB 2.031 42.440 40.800 -0.651 0.000 1.060 61 D HN 0.359 nan 8.370 nan 0.000 0.502 62 P HA -0.118 nan 4.420 nan 0.000 0.220 62 P C 0.641 177.790 177.300 -0.253 0.000 1.148 62 P CA 0.859 63.698 63.100 -0.436 0.000 0.803 62 P CB 0.556 32.218 31.700 -0.064 0.000 0.782 63 K N -0.379 119.906 120.400 -0.192 0.000 2.366 63 K HA 0.007 4.327 4.320 -0.000 0.000 0.198 63 K C 1.892 178.430 176.600 -0.104 0.000 1.044 63 K CA 1.551 57.776 56.287 -0.102 0.000 0.973 63 K CB -0.789 31.682 32.500 -0.048 0.000 0.767 63 K HN 0.310 nan 8.250 nan 0.000 0.475 64 T N -3.935 110.523 114.554 -0.160 0.000 2.959 64 T HA 0.110 4.460 4.350 -0.000 0.000 0.254 64 T C 0.791 175.405 174.700 -0.143 0.000 1.003 64 T CA -0.379 61.651 62.100 -0.117 0.000 0.950 64 T CB 0.269 69.082 68.868 -0.091 0.000 1.090 64 T HN 0.063 nan 8.240 nan 0.000 0.503 65 Q N 0.437 120.075 119.800 -0.270 0.000 2.324 65 Q HA -0.182 4.158 4.340 -0.000 0.000 0.200 65 Q C -0.481 175.407 176.000 -0.187 0.000 0.645 65 Q CA 1.182 56.841 55.803 -0.240 0.000 1.377 65 Q CB -1.751 26.966 28.738 -0.035 0.000 1.486 65 Q HN 0.788 nan 8.270 nan 0.000 0.796 66 D N 0.528 120.798 120.400 -0.216 0.000 2.443 66 D HA 0.199 4.839 4.640 -0.000 0.000 0.239 66 D C -0.523 175.686 176.300 -0.151 0.000 1.136 66 D CA 1.007 54.940 54.000 -0.111 0.000 0.879 66 D CB 0.733 41.492 40.800 -0.069 0.000 1.195 66 D HN 0.031 nan 8.370 nan 0.000 0.443 67 T N 3.275 117.821 114.554 -0.014 0.000 2.933 67 T HA 0.575 4.925 4.350 -0.000 0.000 0.305 67 T C -0.885 173.849 174.700 0.056 0.000 1.092 67 T CA -0.729 61.312 62.100 -0.099 0.000 1.008 67 T CB 0.680 69.541 68.868 -0.013 0.000 1.102 67 T HN 0.369 nan 8.240 nan 0.000 0.469 68 F N 0.023 119.774 119.950 -0.331 0.000 2.613 68 F HA 0.871 5.398 4.527 0.000 0.000 0.310 68 F C -1.910 173.709 175.800 -0.303 0.000 1.085 68 F CA -1.689 56.207 58.000 -0.173 0.000 0.945 68 F CB 1.002 39.937 39.000 -0.108 0.000 1.298 68 F HN 0.470 nan 8.300 nan 0.000 0.455 69 Y N -0.101 120.333 120.300 0.224 0.000 2.562 69 Y HA 0.653 5.203 4.550 -0.000 0.000 0.343 69 Y C -0.691 175.346 175.900 0.228 0.000 1.025 69 Y CA -0.966 57.242 58.100 0.181 0.000 1.082 69 Y CB 2.001 40.564 38.460 0.172 0.000 1.264 69 Y HN 0.603 nan 8.280 nan 0.000 0.478 70 D N 0.569 121.194 120.400 0.373 0.000 2.753 70 D HA 0.565 5.205 4.640 -0.000 0.000 0.224 70 D C -1.608 174.880 176.300 0.313 0.000 1.213 70 D CA -0.365 53.838 54.000 0.339 0.000 0.833 70 D CB 3.187 44.159 40.800 0.288 0.000 1.607 70 D HN 0.216 nan 8.370 nan 0.000 0.463 71 V N 0.997 121.094 119.914 0.305 0.000 2.789 71 V HA 0.615 4.735 4.120 -0.000 0.000 0.311 71 V C -0.596 175.664 176.094 0.278 0.000 1.073 71 V CA -0.430 62.022 62.300 0.253 0.000 0.921 71 V CB 2.115 34.050 31.823 0.186 0.000 1.009 71 V HN 0.694 nan 8.190 nan 0.000 0.426 72 S N 2.272 118.124 115.700 0.254 0.000 2.564 72 S HA 0.588 5.058 4.470 -0.000 0.000 0.274 72 S C -0.966 173.730 174.600 0.162 0.000 1.124 72 S CA -0.884 57.451 58.200 0.225 0.000 0.869 72 S CB 2.241 65.591 63.200 0.250 0.000 1.105 72 S HN 0.786 nan 8.310 nan 0.000 0.472 73 E N 1.292 121.563 120.200 0.118 0.000 2.227 73 E HA 0.504 4.854 4.350 -0.000 0.000 0.282 73 E C -1.218 175.434 176.600 0.085 0.000 1.015 73 E CA -0.506 55.946 56.400 0.086 0.000 0.823 73 E CB 0.576 30.312 29.700 0.060 0.000 1.081 73 E HN 0.487 nan 8.360 nan 0.000 0.396 74 L N 3.681 124.956 121.223 0.086 0.000 2.343 74 L HA 0.373 4.713 4.340 -0.000 0.000 0.275 74 L C -0.104 176.820 176.870 0.090 0.000 1.056 74 L CA -0.541 54.364 54.840 0.108 0.000 0.804 74 L CB 1.473 43.609 42.059 0.129 0.000 1.203 74 L HN 0.556 nan 8.230 nan 0.000 0.440 75 Q N 2.687 122.557 119.800 0.117 0.000 2.309 75 Q HA 0.240 4.580 4.340 -0.000 0.000 0.270 75 Q C -0.988 175.080 176.000 0.114 0.000 1.023 75 Q CA -0.634 55.214 55.803 0.076 0.000 0.758 75 Q CB 1.835 30.577 28.738 0.007 0.000 1.247 75 Q HN 0.588 nan 8.270 nan 0.000 0.455 76 E N 3.250 123.522 120.200 0.120 0.000 2.217 76 E HA -0.015 4.335 4.350 -0.000 0.000 0.279 76 E C 0.191 176.679 176.600 -0.186 0.000 1.068 76 E CA -0.003 56.355 56.400 -0.071 0.000 0.882 76 E CB 0.774 30.492 29.700 0.030 0.000 1.039 76 E HN 0.609 nan 8.360 nan 0.000 0.418 77 E N 2.113 122.130 120.200 -0.305 0.000 2.230 77 E HA -0.007 4.343 4.350 -0.000 0.000 0.192 77 E C 0.210 176.686 176.600 -0.206 0.000 0.987 77 E CA 0.432 56.702 56.400 -0.216 0.000 0.841 77 E CB 0.498 30.073 29.700 -0.208 0.000 0.783 77 E HN 0.396 nan 8.360 nan 0.000 0.481 78 S N 0.018 115.546 115.700 -0.286 0.000 2.669 78 S HA 0.207 4.677 4.470 -0.000 0.000 0.304 78 S C -3.101 171.329 174.600 -0.283 0.000 1.021 78 S CA -1.194 56.885 58.200 -0.203 0.000 0.854 78 S CB 1.274 64.381 63.200 -0.155 0.000 1.048 78 S HN -0.296 nan 8.310 nan 0.000 0.452 79 P HA 0.239 nan 4.420 nan 0.000 0.259 79 P C 1.206 178.452 177.300 -0.089 0.000 1.155 79 P CA 2.269 65.379 63.100 0.017 0.000 0.759 79 P CB -0.095 31.701 31.700 0.160 0.000 0.753 80 G N 2.193 110.861 108.800 -0.220 0.000 2.195 80 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.246 80 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.246 80 G C 0.010 174.562 174.900 -0.581 0.000 0.984 80 G CA -0.176 44.531 45.100 -0.656 0.000 0.633 80 G HN 0.556 nan 8.290 nan 0.000 0.525 81 K N 0.009 119.927 120.400 -0.802 0.000 2.413 81 K HA 0.641 4.961 4.320 -0.000 0.000 0.257 81 K C -1.354 174.628 176.600 -1.030 0.000 0.946 81 K CA -0.537 55.338 56.287 -0.686 0.000 0.823 81 K CB 1.653 33.910 32.500 -0.404 0.000 1.109 81 K HN 0.228 nan 8.250 nan 0.000 0.427 82 Y N -0.440 119.492 120.300 -0.614 0.000 2.581 82 Y HA 0.334 4.884 4.550 -0.000 0.000 0.345 82 Y C 0.135 175.840 175.900 -0.326 0.000 1.036 82 Y CA -0.891 56.909 58.100 -0.500 0.000 1.042 82 Y CB 2.519 40.604 38.460 -0.624 0.000 1.289 82 Y HN 0.295 nan 8.280 nan 0.000 0.471 83 T N 1.998 116.552 114.554 -0.001 0.000 2.792 83 T HA 0.754 5.104 4.350 -0.000 0.000 0.280 83 T C -0.955 173.749 174.700 0.007 0.000 0.990 83 T CA -0.658 61.440 62.100 -0.004 0.000 0.960 83 T CB 0.827 69.645 68.868 -0.083 0.000 0.939 83 T HN 0.708 nan 8.240 nan 0.000 0.439 84 A N 3.838 126.611 122.820 -0.078 0.000 2.304 84 A HA 0.638 4.958 4.320 -0.000 0.000 0.314 84 A C -0.244 177.354 177.584 0.024 0.000 1.187 84 A CA -0.839 51.105 52.037 -0.154 0.000 0.810 84 A CB 0.332 18.910 19.000 -0.704 0.000 1.183 84 A HN 0.847 nan 8.150 nan 0.000 0.487 85 N N 2.137 120.883 118.700 0.077 0.000 2.558 85 N HA 0.484 5.224 4.740 -0.000 0.000 0.233 85 N C -0.513 175.063 175.510 0.110 0.000 1.038 85 N CA -0.258 52.837 53.050 0.074 0.000 0.934 85 N CB 0.441 38.937 38.487 0.014 0.000 1.175 85 N HN 0.646 nan 8.380 nan 0.000 0.512 86 F N 0.868 120.921 119.950 0.171 0.000 2.380 86 F HA 0.509 5.036 4.527 -0.000 0.000 0.325 86 F C 0.291 176.192 175.800 0.169 0.000 1.136 86 F CA -1.059 57.066 58.000 0.207 0.000 1.171 86 F CB 0.710 39.908 39.000 0.331 0.000 1.230 86 F HN 0.144 nan 8.300 nan 0.000 0.554 87 K N 1.953 122.593 120.400 0.400 0.000 2.443 87 K HA 0.424 4.744 4.320 -0.000 0.000 0.252 87 K C -1.535 175.269 176.600 0.339 0.000 0.933 87 K CA -1.022 55.426 56.287 0.269 0.000 0.792 87 K CB 2.178 34.770 32.500 0.153 0.000 1.185 87 K HN 0.824 nan 8.250 nan 0.000 0.425 88 K N 2.821 123.405 120.400 0.307 0.000 2.249 88 K HA 0.274 4.594 4.320 -0.000 0.000 0.280 88 K C -0.418 176.310 176.600 0.212 0.000 1.033 88 K CA -0.606 55.849 56.287 0.281 0.000 0.946 88 K CB 1.012 33.652 32.500 0.233 0.000 1.005 88 K HN 0.614 nan 8.250 nan 0.000 0.469 89 V N -0.306 119.746 119.914 0.231 0.000 3.181 89 V HA 0.510 4.630 4.120 -0.000 0.000 0.308 89 V C -0.679 175.509 176.094 0.156 0.000 1.214 89 V CA -1.100 61.296 62.300 0.160 0.000 1.053 89 V CB 1.724 33.625 31.823 0.129 0.000 1.069 89 V HN 0.708 nan 8.190 nan 0.000 0.441 90 E N 0.966 121.207 120.200 0.068 0.000 2.322 90 E HA 0.234 4.584 4.350 -0.000 0.000 0.257 90 E C 0.838 177.327 176.600 -0.184 0.000 1.155 90 E CA -0.194 56.217 56.400 0.019 0.000 0.936 90 E CB 1.141 30.850 29.700 0.014 0.000 1.130 90 E HN 0.858 nan 8.360 nan 0.000 0.465 91 K N 0.588 120.767 120.400 -0.368 0.000 2.360 91 K HA -0.140 4.180 4.320 -0.000 0.000 0.201 91 K C 0.659 177.079 176.600 -0.301 0.000 1.046 91 K CA 1.504 57.399 56.287 -0.654 0.000 0.945 91 K CB -0.130 32.027 32.500 -0.572 0.000 0.750 91 K HN 0.231 nan 8.250 nan 0.000 0.464 92 N N -0.012 118.595 118.700 -0.155 0.000 2.270 92 N HA 0.093 4.833 4.740 -0.000 0.000 0.198 92 N C 0.988 176.466 175.510 -0.052 0.000 1.117 92 N CA 0.497 53.498 53.050 -0.083 0.000 0.845 92 N CB 0.708 39.167 38.487 -0.046 0.000 0.980 92 N HN 0.407 nan 8.380 nan 0.000 0.486 93 G N -0.354 108.413 108.800 -0.056 0.000 2.175 93 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.244 93 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.244 93 G C -0.427 174.483 174.900 0.017 0.000 0.982 93 G CA -0.207 44.889 45.100 -0.007 0.000 0.641 93 G HN 0.435 nan 8.290 nan 0.000 0.527 94 N N 0.652 119.359 118.700 0.011 0.000 2.483 94 N HA 0.355 5.095 4.740 -0.000 0.000 0.264 94 N C 0.603 176.140 175.510 0.045 0.000 1.197 94 N CA 0.157 53.222 53.050 0.025 0.000 0.927 94 N CB 1.421 39.920 38.487 0.020 0.000 1.065 94 N HN 0.212 nan 8.380 nan 0.000 0.461 95 V N 3.460 123.403 119.914 0.049 0.000 2.508 95 V HA 0.055 4.175 4.120 -0.000 0.000 0.281 95 V C 1.432 177.562 176.094 0.060 0.000 1.041 95 V CA 0.101 62.439 62.300 0.063 0.000 1.016 95 V CB 0.829 32.686 31.823 0.056 0.000 0.984 95 V HN 0.626 nan 8.190 nan 0.000 0.478 96 K N 3.187 123.633 120.400 0.077 0.000 2.214 96 K HA 0.263 4.583 4.320 -0.000 0.000 0.201 96 K C -0.161 176.475 176.600 0.059 0.000 1.049 96 K CA 0.586 56.913 56.287 0.066 0.000 0.978 96 K CB 0.595 33.144 32.500 0.082 0.000 0.842 96 K HN 0.504 nan 8.250 nan 0.000 0.474 97 V N 2.838 122.799 119.914 0.078 0.000 2.525 97 V HA 0.148 4.268 4.120 -0.000 0.000 0.299 97 V C -1.152 174.980 176.094 0.063 0.000 1.034 97 V CA -1.120 61.218 62.300 0.064 0.000 0.863 97 V CB 1.598 33.466 31.823 0.074 0.000 0.999 97 V HN 0.125 nan 8.190 nan 0.000 0.423 98 D N 2.155 122.576 120.400 0.034 0.000 2.363 98 D HA 0.268 4.908 4.640 -0.000 0.000 0.240 98 D C 0.197 176.492 176.300 -0.010 0.000 1.236 98 D CA -0.145 53.868 54.000 0.022 0.000 0.927 98 D CB 0.755 41.562 40.800 0.012 0.000 1.150 98 D HN 0.294 nan 8.370 nan 0.000 0.458 99 V N 1.040 120.946 119.914 -0.014 0.000 2.540 99 V HA 0.165 4.285 4.120 -0.000 0.000 0.297 99 V C 0.339 176.396 176.094 -0.062 0.000 1.024 99 V CA 0.584 62.851 62.300 -0.055 0.000 1.105 99 V CB 0.390 32.200 31.823 -0.021 0.000 0.938 99 V HN 0.540 nan 8.190 nan 0.000 0.482 100 T N 3.216 117.707 114.554 -0.106 0.000 2.893 100 T HA 0.225 4.575 4.350 -0.000 0.000 0.291 100 T C 0.999 175.675 174.700 -0.039 0.000 1.028 100 T CA -0.364 61.696 62.100 -0.067 0.000 0.995 100 T CB 1.840 70.662 68.868 -0.077 0.000 1.051 100 T HN 0.533 nan 8.240 nan 0.000 0.470 101 S N 1.778 117.480 115.700 0.004 0.000 2.359 101 S HA -0.057 4.413 4.470 -0.000 0.000 0.224 101 S C 2.188 176.875 174.600 0.145 0.000 1.035 101 S CA 1.763 59.993 58.200 0.050 0.000 1.018 101 S CB -0.607 62.618 63.200 0.041 0.000 0.876 101 S HN 0.923 nan 8.310 nan 0.000 0.448 102 G N 0.900 109.770 108.800 0.117 0.000 2.848 102 G HA2 0.027 3.987 3.960 -0.000 0.000 0.208 102 G HA3 0.027 3.987 3.960 -0.000 0.000 0.208 102 G C -0.016 174.962 174.900 0.131 0.000 1.152 102 G CA -0.177 45.033 45.100 0.183 0.000 0.789 102 G HN 0.326 nan 8.290 nan 0.000 0.531 103 N N 0.365 119.097 118.700 0.053 0.000 2.469 103 N HA 0.529 5.269 4.740 -0.000 0.000 0.253 103 N C -1.037 174.414 175.510 -0.097 0.000 0.970 103 N CA -0.534 52.418 53.050 -0.163 0.000 0.940 103 N CB 1.076 39.245 38.487 -0.530 0.000 1.128 103 N HN 0.470 nan 8.380 nan 0.000 0.503 104 Y N -0.282 120.156 120.300 0.231 0.000 2.713 104 Y HA 0.635 5.185 4.550 -0.000 0.000 0.335 104 Y C -1.759 174.517 175.900 0.626 0.000 1.222 104 Y CA -1.639 56.680 58.100 0.365 0.000 1.061 104 Y CB 0.786 39.328 38.460 0.138 0.000 1.314 104 Y HN 0.347 nan 8.280 nan 0.000 0.453 105 Y N -0.870 119.806 120.300 0.627 0.000 2.562 105 Y HA 0.864 5.414 4.550 -0.000 0.000 0.345 105 Y C -1.024 175.151 175.900 0.458 0.000 1.045 105 Y CA -0.843 57.500 58.100 0.406 0.000 1.028 105 Y CB 1.833 40.441 38.460 0.247 0.000 1.297 105 Y HN 0.911 nan 8.280 nan 0.000 0.463 106 T N 0.800 115.660 114.554 0.511 0.000 2.887 106 T HA 0.822 5.172 4.350 -0.000 0.000 0.288 106 T C -1.138 173.834 174.700 0.453 0.000 1.021 106 T CA -0.636 61.674 62.100 0.350 0.000 1.000 106 T CB 1.697 70.701 68.868 0.228 0.000 1.034 106 T HN 1.037 nan 8.240 nan 0.000 0.467 107 F N -1.278 118.818 119.950 0.244 0.000 2.619 107 F HA 0.790 5.317 4.527 -0.000 0.000 0.308 107 F C -1.076 174.816 175.800 0.153 0.000 1.097 107 F CA -0.985 57.127 58.000 0.187 0.000 0.953 107 F CB 1.482 40.617 39.000 0.226 0.000 1.287 107 F HN 0.600 nan 8.300 nan 0.000 0.446 108 T N 2.530 117.205 114.554 0.203 0.000 2.824 108 T HA 0.525 4.875 4.350 -0.000 0.000 0.282 108 T C -0.910 173.826 174.700 0.060 0.000 0.993 108 T CA -0.655 61.460 62.100 0.024 0.000 0.967 108 T CB 1.757 70.664 68.868 0.064 0.000 0.960 108 T HN 0.589 nan 8.240 nan 0.000 0.441 109 V N 5.411 125.221 119.914 -0.174 0.000 2.356 109 V HA 0.154 4.274 4.120 -0.000 0.000 0.258 109 V C 1.163 177.157 176.094 -0.167 0.000 1.065 109 V CA -0.077 62.055 62.300 -0.281 0.000 0.935 109 V CB 0.181 31.500 31.823 -0.840 0.000 1.061 109 V HN 0.960 nan 8.190 nan 0.000 0.484 110 M N 3.764 123.373 119.600 0.016 0.000 2.349 110 M HA 0.128 4.608 4.480 -0.000 0.000 0.266 110 M C 0.223 176.624 176.300 0.168 0.000 1.076 110 M CA 1.484 56.841 55.300 0.095 0.000 1.126 110 M CB 0.207 32.913 32.600 0.176 0.000 1.392 110 M HN 0.655 nan 8.290 nan 0.000 0.440 111 Y N -0.570 119.745 120.300 0.025 0.000 2.521 111 Y HA 0.598 5.148 4.550 -0.000 0.000 0.332 111 Y C -1.993 173.953 175.900 0.076 0.000 1.121 111 Y CA -1.407 56.728 58.100 0.058 0.000 1.037 111 Y CB 1.253 39.741 38.460 0.047 0.000 1.330 111 Y HN -0.100 nan 8.280 nan 0.000 0.452 112 A N 4.344 126.608 122.820 -0.926 0.000 2.555 112 A HA 0.651 4.971 4.320 -0.000 0.000 0.297 112 A C -1.850 175.408 177.584 -0.542 0.000 1.060 112 A CA -0.192 51.555 52.037 -0.485 0.000 0.710 112 A CB 1.263 20.305 19.000 0.069 0.000 1.282 112 A HN 0.848 nan 8.150 nan 0.000 0.399 113 D N 0.085 120.374 120.400 -0.185 0.000 2.904 113 D HA 0.473 5.113 4.640 -0.000 0.000 0.290 113 D C -0.057 176.332 176.300 0.147 0.000 1.180 113 D CA -0.082 53.907 54.000 -0.019 0.000 1.065 113 D CB -0.063 40.783 40.800 0.077 0.000 1.386 113 D HN 0.203 nan 8.370 nan 0.000 0.599 114 D N -1.347 119.124 120.400 0.119 0.000 2.269 114 D HA 0.003 4.643 4.640 -0.000 0.000 0.208 114 D C 1.210 177.565 176.300 0.093 0.000 0.963 114 D CA 1.729 55.783 54.000 0.091 0.000 0.864 114 D CB 0.125 40.950 40.800 0.041 0.000 0.936 114 D HN 0.321 nan 8.370 nan 0.000 0.505 115 S N -1.672 114.131 115.700 0.172 0.000 2.632 115 S HA 0.215 4.685 4.470 -0.000 0.000 0.237 115 S C 0.519 175.353 174.600 0.389 0.000 1.037 115 S CA -0.277 58.026 58.200 0.172 0.000 1.009 115 S CB 0.356 63.620 63.200 0.106 0.000 0.974 115 S HN 0.115 nan 8.310 nan 0.000 0.544 116 S N 0.181 116.170 115.700 0.482 0.000 2.607 116 S HA 0.930 5.400 4.470 -0.000 0.000 0.273 116 S C -0.875 173.886 174.600 0.268 0.000 1.148 116 S CA -0.376 58.091 58.200 0.445 0.000 0.833 116 S CB 1.481 64.874 63.200 0.322 0.000 1.130 116 S HN 1.428 nan 8.310 nan 0.000 0.470 117 A N 0.203 123.086 122.820 0.105 0.000 2.597 117 A HA 0.729 5.049 4.320 -0.000 0.000 0.292 117 A C -2.091 175.543 177.584 0.083 0.000 1.057 117 A CA -0.650 51.393 52.037 0.010 0.000 0.674 117 A CB 1.288 20.065 19.000 -0.371 0.000 1.278 117 A HN 1.750 nan 8.150 nan 0.000 0.416 118 L N 2.606 123.927 121.223 0.162 0.000 2.372 118 L HA 0.857 5.197 4.340 -0.000 0.000 0.274 118 L C -0.684 176.290 176.870 0.174 0.000 0.988 118 L CA -0.365 54.593 54.840 0.196 0.000 0.833 118 L CB 1.170 43.367 42.059 0.229 0.000 1.236 118 L HN 0.854 nan 8.230 nan 0.000 0.410 119 I N 0.920 121.598 120.570 0.180 0.000 2.846 119 I HA 0.569 4.739 4.170 -0.000 0.000 0.307 119 I C -1.348 174.919 176.117 0.249 0.000 1.053 119 I CA -0.673 60.733 61.300 0.178 0.000 1.050 119 I CB 2.143 40.200 38.000 0.095 0.000 1.239 119 I HN 0.758 nan 8.210 nan 0.000 0.439 120 H N 3.133 122.278 119.070 0.124 0.000 2.489 120 H HA 0.549 5.105 4.556 0.000 0.000 0.343 120 H C -1.584 173.756 175.328 0.020 0.000 1.086 120 H CA -0.223 55.790 56.048 -0.059 0.000 1.198 120 H CB 1.999 31.714 29.762 -0.078 0.000 1.490 120 H HN 0.918 nan 8.280 nan 0.000 0.504 121 T N 1.658 115.744 114.554 -0.780 0.000 2.893 121 T HA 0.402 4.752 4.350 -0.000 0.000 0.291 121 T C -0.661 173.732 174.700 -0.513 0.000 1.028 121 T CA -0.876 60.983 62.100 -0.402 0.000 0.995 121 T CB 0.972 69.743 68.868 -0.161 0.000 1.051 121 T HN 0.611 nan 8.240 nan 0.000 0.470 122 c N 4.554 123.074 118.600 -0.133 0.000 2.346 122 c HA 0.743 5.313 4.570 -0.000 0.000 0.326 122 c C -0.560 173.592 174.090 0.103 0.000 1.224 122 c CA -0.835 55.484 56.329 -0.017 0.000 1.408 122 c CB -0.651 41.922 42.510 0.106 0.000 2.089 122 c HN 1.010 nan 8.230 nan 0.000 0.456 123 L N 5.915 127.167 121.223 0.047 0.000 2.276 123 L HA 0.573 4.913 4.340 -0.000 0.000 0.286 123 L C -0.470 176.444 176.870 0.074 0.000 1.061 123 L CA 0.520 55.408 54.840 0.080 0.000 0.807 123 L CB 0.571 42.620 42.059 -0.017 0.000 1.177 123 L HN 0.851 nan 8.230 nan 0.000 0.429 124 H N 3.887 122.889 119.070 -0.113 0.000 2.646 124 H HA 0.534 5.090 4.556 0.000 0.000 0.328 124 H C -1.230 174.011 175.328 -0.145 0.000 0.998 124 H CA -0.466 55.412 56.048 -0.283 0.000 1.225 124 H CB 0.958 30.200 29.762 -0.867 0.000 1.457 124 H HN 0.631 nan 8.280 nan 0.000 0.505 125 K N 3.301 123.526 120.400 -0.291 0.000 2.613 125 K HA 0.438 4.758 4.320 -0.000 0.000 0.248 125 K C -0.267 176.200 176.600 -0.221 0.000 0.959 125 K CA 0.029 56.239 56.287 -0.129 0.000 0.855 125 K CB 0.948 33.454 32.500 0.010 0.000 1.143 125 K HN 0.936 nan 8.250 nan 0.000 0.437 126 G N 3.928 112.618 108.800 -0.182 0.000 2.326 126 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.286 126 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.286 126 G C -0.103 174.682 174.900 -0.192 0.000 1.096 126 G CA 0.356 45.374 45.100 -0.136 0.000 1.003 126 G HN 1.049 nan 8.290 nan 0.000 0.503 127 N N -1.756 116.782 118.700 -0.269 0.000 2.678 127 N HA -0.211 4.529 4.740 -0.000 0.000 0.250 127 N C 0.497 175.835 175.510 -0.287 0.000 1.136 127 N CA 1.728 54.682 53.050 -0.160 0.000 0.757 127 N CB -0.152 38.368 38.487 0.054 0.000 1.135 127 N HN 0.581 nan 8.380 nan 0.000 0.565 128 K N 1.309 121.397 120.400 -0.521 0.000 2.307 128 K HA 0.234 4.554 4.320 -0.000 0.000 0.263 128 K C -0.886 175.528 176.600 -0.310 0.000 0.973 128 K CA -0.530 55.594 56.287 -0.271 0.000 0.846 128 K CB 1.083 33.481 32.500 -0.171 0.000 1.100 128 K HN 0.014 nan 8.250 nan 0.000 0.438 129 D N 2.513 122.910 120.400 -0.004 0.000 2.372 129 D HA 0.081 4.721 4.640 -0.000 0.000 0.243 129 D C 0.524 176.839 176.300 0.024 0.000 1.121 129 D CA -0.186 53.899 54.000 0.142 0.000 0.898 129 D CB 0.922 41.830 40.800 0.180 0.000 1.202 129 D HN 0.214 nan 8.370 nan 0.000 0.428 130 L N 1.524 122.760 121.223 0.022 0.000 2.906 130 L HA 0.386 4.726 4.340 -0.000 0.000 0.255 130 L C 0.704 177.570 176.870 -0.007 0.000 1.166 130 L CA 0.221 55.053 54.840 -0.013 0.000 0.977 130 L CB -0.168 41.868 42.059 -0.039 0.000 1.313 130 L HN 0.686 nan 8.230 nan 0.000 0.549 131 G N -0.298 108.512 108.800 0.018 0.000 2.719 131 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.686 131 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.686 131 G C -0.787 174.111 174.900 -0.002 0.000 1.201 131 G CA -1.002 44.108 45.100 0.017 0.000 0.768 131 G HN 0.003 nan 8.290 nan 0.000 0.629 132 D N -0.256 120.161 120.400 0.028 0.000 2.472 132 D HA 0.369 5.009 4.640 -0.000 0.000 0.237 132 D C 0.554 176.785 176.300 -0.115 0.000 1.141 132 D CA 0.675 54.668 54.000 -0.012 0.000 0.875 132 D CB 1.536 42.403 40.800 0.111 0.000 1.192 132 D HN 0.623 nan 8.370 nan 0.000 0.450 133 L N 2.867 123.907 121.223 -0.305 0.000 2.476 133 L HA 0.302 4.642 4.340 -0.000 0.000 0.269 133 L C -1.640 175.052 176.870 -0.296 0.000 0.965 133 L CA -0.748 53.972 54.840 -0.200 0.000 0.845 133 L CB 1.059 43.028 42.059 -0.149 0.000 1.259 133 L HN 0.258 nan 8.230 nan 0.000 0.403 134 Y N 3.537 123.852 120.300 0.026 0.000 2.360 134 Y HA 0.768 5.318 4.550 0.000 0.000 0.337 134 Y C 0.338 176.350 175.900 0.187 0.000 1.039 134 Y CA -0.449 57.730 58.100 0.133 0.000 1.109 134 Y CB 2.102 40.681 38.460 0.197 0.000 1.201 134 Y HN 0.615 nan 8.280 nan 0.000 0.458 135 A N 2.428 125.487 122.820 0.399 0.000 2.393 135 A HA 0.758 5.078 4.320 -0.000 0.000 0.306 135 A C -1.568 176.234 177.584 0.363 0.000 1.050 135 A CA -0.736 51.521 52.037 0.367 0.000 0.724 135 A CB 1.004 20.102 19.000 0.163 0.000 1.248 135 A HN 0.499 nan 8.150 nan 0.000 0.424 136 V N 3.495 123.644 119.914 0.393 0.000 2.407 136 V HA 0.422 4.542 4.120 -0.000 0.000 0.278 136 V C -0.094 176.130 176.094 0.217 0.000 1.037 136 V CA -0.109 62.358 62.300 0.278 0.000 0.900 136 V CB 0.816 32.819 31.823 0.300 0.000 0.983 136 V HN 0.732 nan 8.190 nan 0.000 0.459 137 L N 4.544 125.846 121.223 0.132 0.000 2.322 137 L HA 0.707 5.047 4.340 -0.000 0.000 0.269 137 L C -0.081 176.982 176.870 0.323 0.000 1.012 137 L CA -0.548 54.389 54.840 0.161 0.000 0.815 137 L CB 1.707 43.696 42.059 -0.118 0.000 1.295 137 L HN 0.564 nan 8.230 nan 0.000 0.438 138 N N 0.254 119.247 118.700 0.488 0.000 2.277 138 N HA 0.307 5.047 4.740 -0.000 0.000 0.286 138 N C -0.150 175.633 175.510 0.455 0.000 1.140 138 N CA -0.627 52.710 53.050 0.479 0.000 0.799 138 N CB 2.668 41.319 38.487 0.272 0.000 1.596 138 N HN 0.554 nan 8.380 nan 0.000 0.473 139 R N 0.453 121.067 120.500 0.189 0.000 2.307 139 R HA 0.079 4.419 4.340 -0.000 0.000 0.199 139 R C 0.102 176.471 176.300 0.115 0.000 1.000 139 R CA 0.377 56.426 56.100 -0.085 0.000 1.023 139 R CB -0.115 29.978 30.300 -0.344 0.000 0.908 139 R HN 0.408 nan 8.270 nan 0.000 0.473 140 N N 1.264 120.039 118.700 0.125 0.000 2.399 140 N HA 0.028 4.768 4.740 -0.000 0.000 0.284 140 N C 0.459 175.850 175.510 -0.198 0.000 1.025 140 N CA -0.128 52.903 53.050 -0.033 0.000 0.885 140 N CB 1.779 40.240 38.487 -0.044 0.000 1.339 140 N HN 0.004 nan 8.380 nan 0.000 0.487 141 K N 1.913 121.870 120.400 -0.738 0.000 2.442 141 K HA -0.030 4.290 4.320 -0.000 0.000 0.198 141 K C -0.184 176.236 176.600 -0.300 0.000 1.044 141 K CA 1.196 56.996 56.287 -0.813 0.000 0.948 141 K CB 0.305 31.958 32.500 -1.413 0.000 0.762 141 K HN 0.347 nan 8.250 nan 0.000 0.472 142 D N 0.911 121.197 120.400 -0.191 0.000 2.398 142 D HA 0.040 4.680 4.640 -0.000 0.000 0.210 142 D C -0.393 175.890 176.300 -0.029 0.000 1.094 142 D CA 0.239 54.190 54.000 -0.083 0.000 0.839 142 D CB 0.743 41.497 40.800 -0.075 0.000 0.963 142 D HN 0.128 nan 8.370 nan 0.000 0.506 143 T N 1.930 116.473 114.554 -0.018 0.000 2.817 143 T HA 0.176 4.526 4.350 -0.000 0.000 0.293 143 T C 0.507 175.237 174.700 0.049 0.000 0.964 143 T CA -0.597 61.514 62.100 0.018 0.000 1.085 143 T CB 0.991 69.877 68.868 0.029 0.000 0.921 143 T HN -0.070 nan 8.240 nan 0.000 0.502 144 N N 1.832 120.558 118.700 0.044 0.000 2.508 144 N HA 0.326 5.066 4.740 -0.000 0.000 0.264 144 N C 0.133 175.667 175.510 0.040 0.000 1.216 144 N CA -0.336 52.750 53.050 0.060 0.000 0.943 144 N CB 0.539 39.050 38.487 0.040 0.000 1.113 144 N HN 0.787 nan 8.380 nan 0.000 0.447 145 A N 0.890 123.734 122.820 0.040 0.000 2.524 145 A HA 0.431 4.751 4.320 -0.000 0.000 0.250 145 A C 1.034 178.524 177.584 -0.156 0.000 1.078 145 A CA 0.076 52.071 52.037 -0.070 0.000 0.761 145 A CB -0.381 18.477 19.000 -0.237 0.000 1.012 145 A HN 0.634 nan 8.150 nan 0.000 0.500 146 G N 0.939 109.668 108.800 -0.117 0.000 2.588 146 G HA2 0.363 4.323 3.960 -0.000 0.000 0.281 146 G HA3 0.363 4.323 3.960 -0.000 0.000 0.281 146 G C 0.242 175.022 174.900 -0.199 0.000 1.236 146 G CA -0.126 44.902 45.100 -0.119 0.000 0.969 146 G HN 0.630 nan 8.290 nan 0.000 0.504 147 D N -0.544 119.761 120.400 -0.159 0.000 2.149 147 D HA -0.083 4.557 4.640 -0.000 0.000 0.198 147 D C 2.332 178.500 176.300 -0.219 0.000 0.990 147 D CA 1.029 54.922 54.000 -0.180 0.000 0.839 147 D CB 0.142 40.871 40.800 -0.119 0.000 0.948 147 D HN 0.416 nan 8.370 nan 0.000 0.460 148 K N 0.135 120.412 120.400 -0.205 0.000 2.025 148 K HA -0.053 4.267 4.320 -0.000 0.000 0.207 148 K C 2.107 178.361 176.600 -0.576 0.000 1.049 148 K CA 0.445 56.541 56.287 -0.318 0.000 0.933 148 K CB -0.238 32.149 32.500 -0.188 0.000 0.714 148 K HN -0.025 nan 8.250 nan 0.000 0.438 149 V N 1.675 121.329 119.914 -0.434 0.000 2.358 149 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 149 V C 1.771 177.621 176.094 -0.407 0.000 1.047 149 V CA 1.762 63.815 62.300 -0.410 0.000 1.035 149 V CB -0.158 31.594 31.823 -0.119 0.000 0.658 149 V HN 0.224 nan 8.190 nan 0.000 0.452 150 K N 0.046 120.167 120.400 -0.465 0.000 2.152 150 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 150 K C 2.039 178.447 176.600 -0.321 0.000 1.048 150 K CA 1.510 57.487 56.287 -0.516 0.000 0.933 150 K CB -0.702 31.452 32.500 -0.577 0.000 0.721 150 K HN 0.620 nan 8.250 nan 0.000 0.447 151 G N 0.363 108.990 108.800 -0.290 0.000 2.422 151 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.218 151 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.218 151 G C 1.527 176.312 174.900 -0.193 0.000 1.140 151 G CA 0.773 45.747 45.100 -0.211 0.000 0.775 151 G HN 0.354 nan 8.290 nan 0.000 0.545 152 A N 0.090 122.751 122.820 -0.266 0.000 1.968 152 A HA 0.185 4.505 4.320 -0.000 0.000 0.217 152 A C 2.544 180.076 177.584 -0.088 0.000 1.169 152 A CA 1.485 53.418 52.037 -0.174 0.000 0.638 152 A CB -0.374 18.488 19.000 -0.231 0.000 0.812 152 A HN 0.217 nan 8.150 nan 0.000 0.446 153 V N -0.369 119.470 119.914 -0.124 0.000 2.307 153 V HA -0.208 3.912 4.120 -0.000 0.000 0.245 153 V C 2.752 178.815 176.094 -0.052 0.000 1.045 153 V CA 2.474 64.726 62.300 -0.080 0.000 1.024 153 V CB -1.169 30.574 31.823 -0.133 0.000 0.651 153 V HN 0.585 nan 8.190 nan 0.000 0.449 154 T N 0.597 115.110 114.554 -0.068 0.000 2.720 154 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 154 T C 1.978 176.657 174.700 -0.035 0.000 1.037 154 T CA 1.657 63.730 62.100 -0.045 0.000 1.144 154 T CB -0.451 68.382 68.868 -0.058 0.000 0.864 154 T HN 0.561 nan 8.240 nan 0.000 0.444 155 A N 0.974 123.770 122.820 -0.041 0.000 2.067 155 A HA 0.305 4.625 4.320 -0.000 0.000 0.219 155 A C 2.243 179.822 177.584 -0.008 0.000 1.158 155 A CA 1.385 53.409 52.037 -0.022 0.000 0.661 155 A CB -0.556 18.432 19.000 -0.021 0.000 0.801 155 A HN 0.496 nan 8.150 nan 0.000 0.452 156 A N -1.558 121.255 122.820 -0.012 0.000 2.345 156 A HA 0.463 4.783 4.320 -0.000 0.000 0.225 156 A C 0.983 178.551 177.584 -0.028 0.000 1.243 156 A CA 0.774 52.807 52.037 -0.007 0.000 0.875 156 A CB -0.510 18.489 19.000 -0.001 0.000 0.929 156 A HN 0.875 nan 8.150 nan 0.000 0.502 157 S N -1.507 114.180 115.700 -0.022 0.000 3.748 157 S HA -0.129 4.341 4.470 -0.000 0.000 0.329 157 S C -0.010 174.576 174.600 -0.024 0.000 1.104 157 S CA 1.012 59.201 58.200 -0.018 0.000 0.954 157 S CB -2.260 60.934 63.200 -0.010 0.000 0.910 157 S HN 0.567 nan 8.310 nan 0.000 0.494 158 L N -0.038 121.171 121.223 -0.023 0.000 2.304 158 L HA 0.670 5.010 4.340 -0.000 0.000 0.268 158 L C 0.311 177.215 176.870 0.057 0.000 1.010 158 L CA -1.093 53.750 54.840 0.005 0.000 0.813 158 L CB 0.759 42.823 42.059 0.009 0.000 1.315 158 L HN -0.162 nan 8.230 nan 0.000 0.445 159 K N 0.697 121.158 120.400 0.102 0.000 2.339 159 K HA 0.214 4.534 4.320 -0.000 0.000 0.264 159 K C 0.227 176.949 176.600 0.203 0.000 0.986 159 K CA -0.413 55.941 56.287 0.112 0.000 0.866 159 K CB 1.309 33.851 32.500 0.070 0.000 1.103 159 K HN 0.409 nan 8.250 nan 0.000 0.441 160 F N 1.962 121.909 119.950 -0.006 0.000 2.333 160 F HA -0.180 4.347 4.527 0.000 0.000 0.300 160 F C 1.723 177.570 175.800 0.078 0.000 1.083 160 F CA 1.399 59.341 58.000 -0.096 0.000 1.395 160 F CB 0.326 39.192 39.000 -0.223 0.000 1.056 160 F HN 0.475 nan 8.300 nan 0.000 0.529 161 S N -0.146 115.596 115.700 0.071 0.000 2.382 161 S HA -0.177 4.293 4.470 -0.000 0.000 0.228 161 S C 1.461 176.043 174.600 -0.030 0.000 1.027 161 S CA 1.415 59.622 58.200 0.012 0.000 0.991 161 S CB -0.306 62.916 63.200 0.037 0.000 0.823 161 S HN 0.407 nan 8.310 nan 0.000 0.469 162 D N 0.168 120.577 120.400 0.014 0.000 2.348 162 D HA 0.078 4.718 4.640 -0.000 0.000 0.216 162 D C -0.028 176.189 176.300 -0.138 0.000 0.970 162 D CA 0.296 54.268 54.000 -0.047 0.000 0.889 162 D CB -0.186 40.589 40.800 -0.043 0.000 0.912 162 D HN 0.260 nan 8.370 nan 0.000 0.524 163 F N 0.680 120.407 119.950 -0.372 0.000 2.471 163 F HA 0.193 4.720 4.527 0.000 0.000 0.353 163 F C 1.083 176.600 175.800 -0.472 0.000 1.113 163 F CA -0.268 57.447 58.000 -0.475 0.000 1.262 163 F CB 0.496 39.043 39.000 -0.755 0.000 1.146 163 F HN -0.279 nan 8.300 nan 0.000 0.578 164 I N 2.180 122.464 120.570 -0.477 0.000 2.392 164 I HA 0.187 4.357 4.170 -0.000 0.000 0.295 164 I C 0.102 176.035 176.117 -0.306 0.000 0.985 164 I CA -0.472 60.562 61.300 -0.442 0.000 1.221 164 I CB 1.641 39.257 38.000 -0.641 0.000 1.366 164 I HN 0.443 nan 8.210 nan 0.000 0.467 165 S N 2.426 118.069 115.700 -0.095 0.000 2.554 165 S HA 0.223 4.693 4.470 -0.000 0.000 0.278 165 S C 0.963 175.646 174.600 0.137 0.000 1.242 165 S CA -0.454 57.775 58.200 0.048 0.000 1.051 165 S CB 0.893 64.125 63.200 0.054 0.000 0.986 165 S HN 0.778 nan 8.310 nan 0.000 0.502 166 T N 1.759 116.444 114.554 0.220 0.000 3.086 166 T HA 0.216 4.566 4.350 -0.000 0.000 0.250 166 T C 1.435 176.243 174.700 0.179 0.000 1.074 166 T CA 0.007 62.252 62.100 0.242 0.000 0.988 166 T CB -0.103 68.944 68.868 0.298 0.000 0.988 166 T HN 0.603 nan 8.240 nan 0.000 0.530 167 K N 1.669 122.154 120.400 0.142 0.000 2.059 167 K HA -0.125 4.195 4.320 -0.000 0.000 0.212 167 K C 0.784 177.437 176.600 0.089 0.000 1.050 167 K CA 1.758 58.109 56.287 0.107 0.000 0.927 167 K CB -0.097 32.454 32.500 0.085 0.000 0.714 167 K HN 0.251 nan 8.250 nan 0.000 0.447 168 D N 0.110 120.559 120.400 0.081 0.000 2.894 168 D HA 0.042 4.682 4.640 -0.000 0.000 0.248 168 D C -0.034 176.309 176.300 0.073 0.000 1.291 168 D CA 0.119 54.159 54.000 0.066 0.000 0.840 168 D CB 0.153 40.984 40.800 0.051 0.000 1.044 168 D HN 0.212 nan 8.370 nan 0.000 0.484 169 N N 0.746 119.501 118.700 0.091 0.000 2.205 169 N HA 0.003 4.743 4.740 -0.000 0.000 0.201 169 N C -0.070 175.493 175.510 0.088 0.000 1.128 169 N CA -0.011 53.096 53.050 0.095 0.000 0.867 169 N CB 0.568 39.131 38.487 0.126 0.000 0.996 169 N HN 0.089 nan 8.380 nan 0.000 0.503 170 K N 0.352 120.800 120.400 0.081 0.000 3.117 170 K HA -0.151 4.169 4.320 -0.000 0.000 0.269 170 K C -0.517 176.142 176.600 0.099 0.000 1.098 170 K CA 0.199 56.534 56.287 0.080 0.000 0.785 170 K CB -2.398 30.149 32.500 0.078 0.000 1.242 170 K HN 0.246 nan 8.250 nan 0.000 0.491 171 c N 0.997 119.633 118.600 0.059 0.000 2.662 171 c HA 0.244 4.814 4.570 -0.000 0.000 0.420 171 c C 0.978 174.852 174.090 -0.360 0.000 1.314 171 c CA -0.189 56.075 56.329 -0.109 0.000 1.963 171 c CB 0.316 42.736 42.510 -0.150 0.000 2.686 171 c HN 0.339 nan 8.230 nan 0.000 0.609 172 E N 0.445 120.140 120.200 -0.842 0.000 2.234 172 E HA 0.609 4.959 4.350 -0.000 0.000 0.266 172 E C -1.555 174.537 176.600 -0.846 0.000 0.877 172 E CA -0.317 55.654 56.400 -0.714 0.000 0.758 172 E CB 0.964 30.234 29.700 -0.717 0.000 1.170 172 E HN 0.579 nan 8.360 nan 0.000 0.415 173 Y N 1.056 121.194 120.300 -0.270 0.000 2.485 173 Y HA 0.415 4.965 4.550 0.000 0.000 0.345 173 Y C -0.321 175.313 175.900 -0.445 0.000 0.998 173 Y CA -1.099 56.727 58.100 -0.455 0.000 1.059 173 Y CB 1.781 40.114 38.460 -0.210 0.000 1.234 173 Y HN 0.350 nan 8.280 nan 0.000 0.461 174 D N 0.884 120.956 120.400 -0.547 0.000 2.456 174 D HA 0.264 4.904 4.640 -0.000 0.000 0.287 174 D C -0.076 176.121 176.300 -0.172 0.000 1.186 174 D CA -0.088 53.782 54.000 -0.216 0.000 0.916 174 D CB -0.132 40.657 40.800 -0.018 0.000 1.029 174 D HN 0.645 nan 8.370 nan 0.000 0.498 175 N N 0.569 119.193 118.700 -0.127 0.000 2.244 175 N HA -0.117 4.623 4.740 -0.000 0.000 0.183 175 N C 1.731 177.200 175.510 -0.069 0.000 1.016 175 N CA 0.636 53.619 53.050 -0.113 0.000 0.866 175 N CB 0.506 38.935 38.487 -0.097 0.000 0.980 175 N HN 0.169 nan 8.380 nan 0.000 0.430 176 V N 0.489 120.375 119.914 -0.046 0.000 2.255 176 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 176 V C 2.139 178.219 176.094 -0.024 0.000 1.051 176 V CA 1.695 63.976 62.300 -0.033 0.000 1.018 176 V CB -0.615 31.194 31.823 -0.025 0.000 0.641 176 V HN 0.278 nan 8.190 nan 0.000 0.445 177 S N -0.308 115.385 115.700 -0.011 0.000 2.383 177 S HA -0.048 4.422 4.470 -0.000 0.000 0.227 177 S C 1.923 176.536 174.600 0.022 0.000 1.026 177 S CA 1.198 59.384 58.200 -0.023 0.000 0.981 177 S CB -0.326 62.835 63.200 -0.064 0.000 0.818 177 S HN 0.416 nan 8.310 nan 0.000 0.472 178 L N 1.303 122.561 121.223 0.058 0.000 1.989 178 L HA -0.196 4.144 4.340 -0.000 0.000 0.211 178 L C 2.522 179.407 176.870 0.025 0.000 1.071 178 L CA 1.501 56.382 54.840 0.070 0.000 0.749 178 L CB -0.397 41.656 42.059 -0.011 0.000 0.890 178 L HN 0.278 nan 8.230 nan 0.000 0.431 179 K N -0.408 119.981 120.400 -0.018 0.000 2.057 179 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 179 K C 2.165 178.762 176.600 -0.005 0.000 1.049 179 K CA 1.790 58.063 56.287 -0.024 0.000 0.931 179 K CB -0.160 32.312 32.500 -0.047 0.000 0.714 179 K HN 0.417 nan 8.250 nan 0.000 0.440 180 S N 1.144 116.840 115.700 -0.007 0.000 2.428 180 S HA -0.042 4.428 4.470 -0.000 0.000 0.230 180 S C 1.920 176.524 174.600 0.007 0.000 1.014 180 S CA 0.631 58.828 58.200 -0.005 0.000 0.957 180 S CB -0.389 62.800 63.200 -0.018 0.000 0.784 180 S HN 0.184 nan 8.310 nan 0.000 0.499 181 L N 0.417 121.652 121.223 0.020 0.000 2.362 181 L HA 0.025 4.365 4.340 -0.000 0.000 0.219 181 L C 2.110 179.017 176.870 0.061 0.000 1.134 181 L CA 0.211 55.076 54.840 0.042 0.000 0.807 181 L CB -0.568 41.537 42.059 0.077 0.000 0.927 181 L HN 0.276 nan 8.230 nan 0.000 0.447 182 L N 0.227 121.483 121.223 0.055 0.000 2.129 182 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 182 L C 2.614 179.518 176.870 0.056 0.000 1.087 182 L CA 2.418 57.295 54.840 0.062 0.000 0.757 182 L CB -1.160 40.927 42.059 0.048 0.000 0.896 182 L HN 0.467 nan 8.230 nan 0.000 0.434 183 T N -5.020 109.559 114.554 0.041 0.000 3.086 183 T HA 0.093 4.443 4.350 -0.000 0.000 0.250 183 T C 0.987 175.709 174.700 0.036 0.000 1.074 183 T CA -0.390 61.731 62.100 0.034 0.000 0.988 183 T CB 0.330 69.212 68.868 0.022 0.000 0.988 183 T HN -0.043 nan 8.240 nan 0.000 0.530 184 K N 0.000 120.426 120.400 0.043 0.000 2.780 184 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 184 K CA 0.000 56.313 56.287 0.044 0.000 0.838 184 K CB 0.000 32.525 32.500 0.042 0.000 1.064 184 K HN 0.000 nan 8.250 nan 0.000 0.543