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 4np1_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 0.000 176.597 176.600 -0.005 0.000 0.988 1 K CA 0.000 56.275 56.287 -0.021 0.000 0.838 1 K CB 0.000 32.505 32.500 0.009 0.000 1.064 2 c N -0.001 118.615 118.600 0.027 0.000 2.768 2 c HA 0.695 5.265 4.570 0.001 0.000 0.411 2 c C -0.249 173.888 174.090 0.079 0.000 1.793 2 c CA -0.366 56.002 56.329 0.065 0.000 1.747 2 c CB 1.626 44.202 42.510 0.110 0.000 2.128 2 c HN 0.730 nan 8.230 nan 0.000 0.472 3 T N 1.142 115.754 114.554 0.096 0.000 2.833 3 T HA 0.307 4.658 4.350 0.001 0.000 0.297 3 T C -0.116 174.608 174.700 0.040 0.000 1.015 3 T CA -0.485 61.637 62.100 0.036 0.000 0.963 3 T CB 1.007 69.864 68.868 -0.017 0.000 0.955 3 T HN 0.634 nan 8.240 nan 0.000 0.449 4 K N 1.063 121.499 120.400 0.059 0.000 2.387 4 K HA 0.270 4.590 4.320 0.001 0.000 0.198 4 K C 0.846 177.462 176.600 0.027 0.000 1.022 4 K CA -0.120 56.214 56.287 0.079 0.000 1.128 4 K CB 0.093 32.645 32.500 0.086 0.000 0.853 4 K HN 0.174 nan 8.250 nan 0.000 0.523 5 N N 1.393 120.086 118.700 -0.012 0.000 2.320 5 N HA 0.182 4.923 4.740 0.001 0.000 0.237 5 N C -0.787 174.705 175.510 -0.030 0.000 1.129 5 N CA -0.063 52.979 53.050 -0.014 0.000 0.854 5 N CB 0.523 39.008 38.487 -0.004 0.000 1.083 5 N HN 0.294 nan 8.380 nan 0.000 0.504 6 A N 0.788 123.566 122.820 -0.070 0.000 2.454 6 A HA 0.339 4.660 4.320 0.001 0.000 0.260 6 A C 0.331 177.922 177.584 0.011 0.000 1.106 6 A CA -0.197 51.812 52.037 -0.047 0.000 0.780 6 A CB 0.154 19.083 19.000 -0.118 0.000 1.044 6 A HN 0.307 nan 8.150 nan 0.000 0.498 7 L N 2.415 123.653 121.223 0.024 0.000 2.326 7 L HA 0.476 4.817 4.340 0.001 0.000 0.278 7 L C 0.997 177.873 176.870 0.011 0.000 1.092 7 L CA -0.366 54.483 54.840 0.015 0.000 0.810 7 L CB 1.069 43.142 42.059 0.022 0.000 1.153 7 L HN 0.813 nan 8.230 nan 0.000 0.439 8 A N 3.270 126.074 122.820 -0.028 0.000 2.346 8 A HA 0.182 4.502 4.320 0.001 0.000 0.252 8 A C -0.018 177.556 177.584 -0.018 0.000 1.089 8 A CA -0.260 51.729 52.037 -0.080 0.000 0.797 8 A CB 0.412 19.324 19.000 -0.147 0.000 1.047 8 A HN 0.770 nan 8.150 nan 0.000 0.494 9 Q N 0.217 120.002 119.800 -0.025 0.000 2.364 9 Q HA 0.169 4.509 4.340 0.001 0.000 0.267 9 Q C -0.643 175.438 176.000 0.135 0.000 0.999 9 Q CA 0.165 56.020 55.803 0.086 0.000 0.886 9 Q CB 0.385 29.191 28.738 0.113 0.000 1.243 9 Q HN 0.690 nan 8.270 nan 0.000 0.415 10 T N 2.648 117.276 114.554 0.123 0.000 2.761 10 T HA 0.358 4.708 4.350 0.001 0.000 0.296 10 T C 0.590 175.363 174.700 0.122 0.000 0.934 10 T CA 0.497 62.662 62.100 0.110 0.000 1.091 10 T CB 0.680 69.597 68.868 0.083 0.000 0.896 10 T HN 0.893 nan 8.240 nan 0.000 0.515 11 G N 3.042 111.914 108.800 0.120 0.000 2.182 11 G HA2 -0.240 3.721 3.960 0.001 0.000 0.248 11 G HA3 -0.240 3.721 3.960 0.001 0.000 0.248 11 G C -0.048 174.918 174.900 0.110 0.000 1.042 11 G CA -0.448 44.708 45.100 0.093 0.000 0.775 11 G HN 0.773 nan 8.290 nan 0.000 0.501 12 F N 1.253 121.222 119.950 0.031 0.000 2.578 12 F HA 0.501 5.028 4.527 0.000 0.000 0.376 12 F C 0.275 176.117 175.800 0.070 0.000 1.085 12 F CA -1.402 56.617 58.000 0.032 0.000 1.260 12 F CB 0.722 39.742 39.000 0.033 0.000 1.095 12 F HN 0.090 nan 8.300 nan 0.000 0.573 13 N N 6.194 124.486 118.700 -0.680 0.000 2.527 13 N HA 0.059 4.799 4.740 0.001 0.000 0.236 13 N C 0.924 175.954 175.510 -0.799 0.000 0.999 13 N CA -0.242 52.477 53.050 -0.552 0.000 0.935 13 N CB 0.763 39.127 38.487 -0.204 0.000 1.132 13 N HN 0.867 nan 8.380 nan 0.000 0.511 14 K N 2.681 122.662 120.400 -0.699 0.000 2.147 14 K HA -0.136 4.185 4.320 0.001 0.000 0.205 14 K C -0.014 176.695 176.600 0.181 0.000 1.049 14 K CA 1.329 57.541 56.287 -0.126 0.000 0.936 14 K CB 0.153 32.782 32.500 0.215 0.000 0.722 14 K HN 0.249 nan 8.250 nan 0.000 0.446 15 D N 1.235 121.665 120.400 0.051 0.000 2.149 15 D HA -0.128 4.512 4.640 0.001 0.000 0.198 15 D C 1.814 178.166 176.300 0.087 0.000 0.990 15 D CA 1.283 55.333 54.000 0.083 0.000 0.839 15 D CB 0.077 40.893 40.800 0.026 0.000 0.948 15 D HN 0.348 nan 8.370 nan 0.000 0.460 16 K N -0.542 119.893 120.400 0.057 0.000 2.044 16 K HA -0.092 4.228 4.320 0.001 0.000 0.204 16 K C 2.201 178.878 176.600 0.129 0.000 1.049 16 K CA 0.401 56.727 56.287 0.066 0.000 0.945 16 K CB -0.429 32.106 32.500 0.060 0.000 0.724 16 K HN 0.204 nan 8.250 nan 0.000 0.440 17 Y N 1.058 121.414 120.300 0.093 0.000 2.097 17 Y HA -0.173 4.377 4.550 0.001 0.000 0.282 17 Y C 0.966 176.864 175.900 -0.004 0.000 1.152 17 Y CA 1.497 59.688 58.100 0.151 0.000 1.136 17 Y CB -0.121 38.381 38.460 0.070 0.000 0.975 17 Y HN -0.132 nan 8.280 nan 0.000 0.498 18 F N 1.650 121.786 119.950 0.310 0.000 2.871 18 F HA 0.150 4.677 4.527 0.001 0.000 0.317 18 F C 0.902 176.741 175.800 0.064 0.000 1.193 18 F CA -0.408 57.698 58.000 0.176 0.000 1.311 18 F CB -0.716 38.405 39.000 0.202 0.000 1.380 18 F HN 0.223 nan 8.300 nan 0.000 0.557 19 N N -0.112 118.638 118.700 0.083 0.000 2.270 19 N HA 0.128 4.869 4.740 0.001 0.000 0.198 19 N C 1.505 177.009 175.510 -0.011 0.000 1.117 19 N CA 0.638 53.703 53.050 0.025 0.000 0.845 19 N CB 0.257 38.717 38.487 -0.045 0.000 0.980 19 N HN 0.429 nan 8.380 nan 0.000 0.486 20 G N -0.367 108.437 108.800 0.005 0.000 2.179 20 G HA2 -0.268 3.693 3.960 0.001 0.000 0.260 20 G HA3 -0.268 3.693 3.960 0.001 0.000 0.260 20 G C -0.418 174.427 174.900 -0.091 0.000 0.977 20 G CA 0.322 45.414 45.100 -0.012 0.000 0.641 20 G HN 0.515 nan 8.290 nan 0.000 0.533 21 D N -0.512 119.778 120.400 -0.183 0.000 2.387 21 D HA 0.578 5.218 4.640 0.001 0.000 0.251 21 D C 0.824 176.909 176.300 -0.358 0.000 1.141 21 D CA -0.317 53.515 54.000 -0.281 0.000 0.987 21 D CB 1.541 42.112 40.800 -0.381 0.000 1.116 21 D HN 0.093 nan 8.370 nan 0.000 0.491 22 V N 1.324 120.999 119.914 -0.398 0.000 2.686 22 V HA 0.289 4.410 4.120 0.001 0.000 0.295 22 V C -0.474 175.265 176.094 -0.592 0.000 1.057 22 V CA -0.246 61.779 62.300 -0.458 0.000 1.012 22 V CB 1.030 32.531 31.823 -0.536 0.000 1.006 22 V HN 0.464 nan 8.190 nan 0.000 0.477 23 W N 2.550 123.554 121.300 -0.494 0.000 2.739 23 W HA 0.618 5.278 4.660 0.001 0.000 0.331 23 W C -1.006 175.247 176.519 -0.442 0.000 1.049 23 W CA -0.511 56.611 57.345 -0.372 0.000 1.234 23 W CB 1.567 30.859 29.460 -0.280 0.000 1.404 23 W HN 0.437 nan 8.180 nan 0.000 0.477 24 Y N 1.677 122.059 120.300 0.136 0.000 2.420 24 Y HA 0.527 5.077 4.550 0.001 0.000 0.334 24 Y C 0.186 176.145 175.900 0.097 0.000 1.094 24 Y CA -1.183 56.913 58.100 -0.007 0.000 1.126 24 Y CB 1.135 39.490 38.460 -0.175 0.000 1.217 24 Y HN -0.061 nan 8.280 nan 0.000 0.462 25 V N 2.684 122.756 119.914 0.263 0.000 2.368 25 V HA 0.089 4.210 4.120 0.001 0.000 0.266 25 V C 0.736 176.998 176.094 0.281 0.000 1.045 25 V CA 0.163 62.601 62.300 0.230 0.000 0.899 25 V CB 0.717 32.634 31.823 0.157 0.000 1.006 25 V HN 1.085 nan 8.190 nan 0.000 0.470 26 T N 0.570 115.284 114.554 0.266 0.000 3.040 26 T HA 0.192 4.542 4.350 0.001 0.000 0.252 26 T C 0.234 175.088 174.700 0.256 0.000 1.064 26 T CA 0.236 62.480 62.100 0.240 0.000 1.110 26 T CB 0.180 69.168 68.868 0.200 0.000 0.921 26 T HN 0.610 nan 8.240 nan 0.000 0.480 27 D N -0.217 120.363 120.400 0.300 0.000 2.661 27 D HA 0.596 5.236 4.640 0.001 0.000 0.228 27 D C -1.569 174.986 176.300 0.426 0.000 1.210 27 D CA -0.840 53.321 54.000 0.267 0.000 0.826 27 D CB 1.761 42.687 40.800 0.210 0.000 1.542 27 D HN 0.481 nan 8.370 nan 0.000 0.447 28 Y N -0.509 119.928 120.300 0.228 0.000 2.656 28 Y HA 0.723 5.274 4.550 0.001 0.000 0.334 28 Y C -2.298 173.394 175.900 -0.347 0.000 1.179 28 Y CA -1.491 56.637 58.100 0.047 0.000 1.050 28 Y CB 1.069 39.533 38.460 0.008 0.000 1.308 28 Y HN 0.399 nan 8.280 nan 0.000 0.456 29 L N 3.191 124.161 121.223 -0.421 0.000 2.471 29 L HA 0.513 4.854 4.340 0.001 0.000 0.263 29 L C -1.751 175.061 176.870 -0.096 0.000 0.985 29 L CA -0.265 54.245 54.840 -0.549 0.000 0.868 29 L CB 1.336 42.645 42.059 -1.250 0.000 1.203 29 L HN 0.800 nan 8.230 nan 0.000 0.429 30 D N 4.234 124.655 120.400 0.035 0.000 2.373 30 D HA 0.234 4.875 4.640 0.001 0.000 0.227 30 D C 0.705 177.002 176.300 -0.005 0.000 1.091 30 D CA -0.210 53.804 54.000 0.024 0.000 0.840 30 D CB 1.049 41.870 40.800 0.036 0.000 1.060 30 D HN 0.634 nan 8.370 nan 0.000 0.502 31 L N 2.533 123.757 121.223 0.001 0.000 2.721 31 L HA 0.058 4.398 4.340 0.001 0.000 0.241 31 L C 0.423 177.288 176.870 -0.008 0.000 1.168 31 L CA 0.838 55.683 54.840 0.008 0.000 0.866 31 L CB -0.394 41.689 42.059 0.040 0.000 0.996 31 L HN 0.451 nan 8.230 nan 0.000 0.451 32 E N -1.014 119.175 120.200 -0.019 0.000 2.829 32 E HA 0.192 4.543 4.350 0.001 0.000 0.350 32 E C -2.155 174.429 176.600 -0.026 0.000 1.119 32 E CA -1.275 55.110 56.400 -0.025 0.000 0.764 32 E CB 1.059 30.738 29.700 -0.036 0.000 1.576 32 E HN -0.126 nan 8.360 nan 0.000 0.379 33 P HA -0.081 nan 4.420 nan 0.000 0.279 33 P C -0.193 177.099 177.300 -0.013 0.000 1.343 33 P CA 0.202 63.303 63.100 0.000 0.000 0.940 33 P CB 0.656 32.362 31.700 0.009 0.000 1.231 34 D N -2.269 118.130 120.400 -0.002 0.000 2.654 34 D HA 0.196 4.837 4.640 0.001 0.000 0.255 34 D C 0.550 176.847 176.300 -0.003 0.000 1.101 34 D CA -0.393 53.602 54.000 -0.009 0.000 1.116 34 D CB 1.304 42.101 40.800 -0.005 0.000 1.348 34 D HN 0.111 nan 8.370 nan 0.000 0.609 35 D N -0.872 119.524 120.400 -0.007 0.000 2.490 35 D HA 0.044 4.685 4.640 0.001 0.000 0.244 35 D C 0.412 176.711 176.300 -0.002 0.000 0.979 35 D CA 0.776 54.772 54.000 -0.007 0.000 0.924 35 D CB 0.775 41.568 40.800 -0.013 0.000 1.075 35 D HN 0.183 nan 8.370 nan 0.000 0.488 36 V N 1.725 121.639 119.914 -0.000 0.000 2.258 36 V HA 0.354 4.475 4.120 0.001 0.000 0.258 36 V C -2.633 173.474 176.094 0.022 0.000 1.121 36 V CA -1.707 60.595 62.300 0.004 0.000 0.942 36 V CB 0.288 32.109 31.823 -0.003 0.000 1.170 36 V HN -0.101 nan 8.190 nan 0.000 0.487 37 P HA 0.363 nan 4.420 nan 0.000 0.260 37 P C -0.492 176.832 177.300 0.040 0.000 1.651 37 P CA -0.067 63.061 63.100 0.046 0.000 1.139 37 P CB 0.014 31.736 31.700 0.037 0.000 1.756 38 K N 2.977 123.413 120.400 0.060 0.000 2.300 38 K HA 0.270 4.591 4.320 0.001 0.000 0.264 38 K C 0.381 176.959 176.600 -0.036 0.000 1.083 38 K CA -0.639 55.638 56.287 -0.016 0.000 0.958 38 K CB 0.735 33.208 32.500 -0.044 0.000 1.318 38 K HN 0.172 nan 8.250 nan 0.000 0.448 39 R N 1.939 122.417 120.500 -0.037 0.000 2.531 39 R HA -0.204 4.136 4.340 0.001 0.000 0.269 39 R C -0.688 175.539 176.300 -0.121 0.000 0.898 39 R CA 1.076 57.167 56.100 -0.015 0.000 1.111 39 R CB 0.040 30.311 30.300 -0.049 0.000 0.865 39 R HN 0.488 nan 8.270 nan 0.000 0.427 40 Y N 1.762 122.065 120.300 0.004 0.000 2.341 40 Y HA 0.271 4.821 4.550 0.001 0.000 0.337 40 Y C -0.050 175.849 175.900 -0.002 0.000 1.014 40 Y CA -0.206 57.863 58.100 -0.052 0.000 1.111 40 Y CB 1.513 39.868 38.460 -0.174 0.000 1.194 40 Y HN 0.503 nan 8.280 nan 0.000 0.462 41 c N 3.462 122.060 118.600 -0.003 0.000 2.441 41 c HA 0.953 5.524 4.570 0.001 0.000 0.318 41 c C -0.459 173.716 174.090 0.143 0.000 1.222 41 c CA -0.828 55.579 56.329 0.130 0.000 1.474 41 c CB 0.270 42.844 42.510 0.106 0.000 2.125 41 c HN 0.898 nan 8.230 nan 0.000 0.479 42 A N 1.968 124.921 122.820 0.223 0.000 2.574 42 A HA 1.014 5.335 4.320 0.001 0.000 0.297 42 A C -1.001 176.738 177.584 0.259 0.000 1.062 42 A CA 0.015 52.093 52.037 0.068 0.000 0.686 42 A CB 1.332 20.132 19.000 -0.334 0.000 1.285 42 A HN 1.763 nan 8.150 nan 0.000 0.403 43 A N 0.266 123.208 122.820 0.204 0.000 2.593 43 A HA 0.984 5.304 4.320 0.001 0.000 0.290 43 A C -1.302 176.273 177.584 -0.016 0.000 1.126 43 A CA -0.076 51.999 52.037 0.062 0.000 0.695 43 A CB 1.277 20.271 19.000 -0.010 0.000 1.290 43 A HN 2.443 nan 8.150 nan 0.000 0.414 44 L N -3.102 118.077 121.223 -0.073 0.000 2.653 44 L HA 0.964 5.305 4.340 0.001 0.000 0.257 44 L C -0.631 176.220 176.870 -0.031 0.000 0.969 44 L CA -0.505 54.317 54.840 -0.030 0.000 0.869 44 L CB 1.653 43.684 42.059 -0.048 0.000 1.439 44 L HN 1.602 nan 8.230 nan 0.000 0.414 45 A N 1.294 124.118 122.820 0.006 0.000 2.343 45 A HA 1.012 5.332 4.320 0.001 0.000 0.308 45 A C -0.497 177.130 177.584 0.072 0.000 1.092 45 A CA 0.039 52.071 52.037 -0.007 0.000 0.751 45 A CB 1.397 20.384 19.000 -0.021 0.000 1.203 45 A HN 1.572 nan 8.150 nan 0.000 0.452 46 A N 1.490 124.358 122.820 0.080 0.000 2.374 46 A HA 1.003 5.323 4.320 0.001 0.000 0.317 46 A C 0.261 178.010 177.584 0.276 0.000 1.094 46 A CA 0.032 52.212 52.037 0.238 0.000 0.765 46 A CB 1.550 20.655 19.000 0.175 0.000 1.268 46 A HN 2.371 nan 8.150 nan 0.000 0.438 47 G N -0.492 108.536 108.800 0.380 0.000 2.435 47 G HA2 0.653 4.614 3.960 0.001 0.000 0.296 47 G HA3 0.653 4.614 3.960 0.001 0.000 0.296 47 G C -0.671 174.332 174.900 0.171 0.000 1.240 47 G CA 0.341 45.600 45.100 0.266 0.000 0.872 47 G HN 1.616 nan 8.290 nan 0.000 0.480 48 T N -2.427 112.185 114.554 0.097 0.000 2.861 48 T HA 0.839 5.189 4.350 0.001 0.000 0.287 48 T C -0.476 174.249 174.700 0.042 0.000 1.003 48 T CA 0.118 62.244 62.100 0.043 0.000 0.977 48 T CB 1.771 70.652 68.868 0.022 0.000 0.996 48 T HN 2.027 nan 8.240 nan 0.000 0.448 49 A N 1.888 124.729 122.820 0.035 0.000 2.381 49 A HA 0.725 5.045 4.320 0.001 0.000 0.299 49 A C 0.612 178.210 177.584 0.024 0.000 1.049 49 A CA -0.663 51.394 52.037 0.033 0.000 0.715 49 A CB 0.885 19.910 19.000 0.042 0.000 1.222 49 A HN 1.729 nan 8.150 nan 0.000 0.428 50 S N 0.938 116.650 115.700 0.020 0.000 3.533 50 S HA -0.141 4.330 4.470 0.001 0.000 0.347 50 S C 1.529 176.136 174.600 0.012 0.000 1.101 50 S CA 1.818 60.027 58.200 0.015 0.000 1.009 50 S CB -1.599 61.611 63.200 0.017 0.000 0.916 50 S HN 2.846 nan 8.310 nan 0.000 0.496 51 G N 0.033 108.839 108.800 0.010 0.000 2.205 51 G HA2 -0.337 3.623 3.960 0.001 0.000 0.261 51 G HA3 -0.337 3.623 3.960 0.001 0.000 0.261 51 G C -0.151 174.748 174.900 -0.002 0.000 0.980 51 G CA 0.643 45.746 45.100 0.005 0.000 0.632 51 G HN 0.848 nan 8.290 nan 0.000 0.533 52 K N 0.320 120.720 120.400 -0.000 0.000 2.166 52 K HA 0.765 5.085 4.320 0.001 0.000 0.245 52 K C 0.079 176.662 176.600 -0.027 0.000 0.967 52 K CA -1.078 55.203 56.287 -0.010 0.000 0.863 52 K CB 1.950 34.452 32.500 0.004 0.000 1.107 52 K HN 0.122 nan 8.250 nan 0.000 0.436 53 L N 2.377 123.555 121.223 -0.075 0.000 2.367 53 L HA 0.215 4.556 4.340 0.001 0.000 0.275 53 L C 0.199 177.052 176.870 -0.030 0.000 1.129 53 L CA 0.010 54.751 54.840 -0.165 0.000 0.839 53 L CB 0.351 42.176 42.059 -0.390 0.000 1.133 53 L HN 0.487 nan 8.230 nan 0.000 0.453 54 K N 3.291 123.723 120.400 0.054 0.000 2.443 54 K HA 0.558 4.879 4.320 0.001 0.000 0.251 54 K C -1.247 175.487 176.600 0.224 0.000 0.972 54 K CA -0.783 55.583 56.287 0.131 0.000 0.833 54 K CB 2.991 35.558 32.500 0.111 0.000 1.317 54 K HN 0.474 nan 8.250 nan 0.000 0.441 55 E N 0.551 120.892 120.200 0.234 0.000 2.291 55 E HA 0.499 4.849 4.350 0.001 0.000 0.276 55 E C -1.848 174.885 176.600 0.222 0.000 0.896 55 E CA -0.587 55.965 56.400 0.253 0.000 0.774 55 E CB 1.848 31.734 29.700 0.311 0.000 1.227 55 E HN 0.678 nan 8.360 nan 0.000 0.413 56 A N 4.053 126.981 122.820 0.180 0.000 2.317 56 A HA 0.691 5.011 4.320 0.001 0.000 0.327 56 A C -1.406 176.275 177.584 0.162 0.000 1.178 56 A CA -0.553 51.597 52.037 0.189 0.000 0.817 56 A CB 0.736 19.842 19.000 0.176 0.000 1.189 56 A HN 0.478 nan 8.150 nan 0.000 0.489 57 L N 1.202 122.532 121.223 0.178 0.000 2.319 57 L HA 0.656 4.997 4.340 0.001 0.000 0.267 57 L C -0.881 176.045 176.870 0.093 0.000 1.011 57 L CA -0.432 54.466 54.840 0.097 0.000 0.818 57 L CB 1.741 43.837 42.059 0.061 0.000 1.316 57 L HN 0.681 nan 8.230 nan 0.000 0.432 58 Y N 1.164 121.351 120.300 -0.190 0.000 2.401 58 Y HA 0.568 5.118 4.550 0.001 0.000 0.330 58 Y C -1.309 174.344 175.900 -0.411 0.000 1.071 58 Y CA -0.569 57.302 58.100 -0.382 0.000 1.049 58 Y CB 1.119 39.390 38.460 -0.315 0.000 1.239 58 Y HN 0.696 nan 8.280 nan 0.000 0.437 59 H N 4.717 123.068 119.070 -1.198 0.000 2.572 59 H HA 0.534 5.090 4.556 0.001 0.000 0.359 59 H C -1.835 172.881 175.328 -1.020 0.000 1.134 59 H CA -0.653 54.847 56.048 -0.913 0.000 1.187 59 H CB 1.890 30.917 29.762 -1.225 0.000 1.597 59 H HN 0.634 nan 8.280 nan 0.000 0.524 60 Y N 0.666 120.551 120.300 -0.691 0.000 2.534 60 Y HA 0.328 4.878 4.550 0.001 0.000 0.345 60 Y C -1.519 174.016 175.900 -0.609 0.000 1.031 60 Y CA -1.139 56.598 58.100 -0.606 0.000 1.022 60 Y CB 2.066 40.275 38.460 -0.417 0.000 1.292 60 Y HN 0.693 nan 8.280 nan 0.000 0.459 61 D N 6.688 126.395 120.400 -1.156 0.000 2.414 61 D HA 0.425 5.065 4.640 0.001 0.000 0.232 61 D C -2.136 173.452 176.300 -1.186 0.000 1.070 61 D CA -2.235 51.179 54.000 -0.977 0.000 0.839 61 D CB 2.310 42.752 40.800 -0.596 0.000 1.079 61 D HN 0.268 nan 8.370 nan 0.000 0.521 62 P HA -0.160 nan 4.420 nan 0.000 0.216 62 P C 1.084 178.186 177.300 -0.329 0.000 1.153 62 P CA 0.926 63.739 63.100 -0.479 0.000 0.848 62 P CB 0.360 31.961 31.700 -0.164 0.000 0.787 63 K N -0.334 119.904 120.400 -0.270 0.000 1.992 63 K HA -0.150 4.171 4.320 0.001 0.000 0.225 63 K C 2.137 178.632 176.600 -0.174 0.000 1.020 63 K CA 2.656 58.840 56.287 -0.171 0.000 1.042 63 K CB -1.159 31.261 32.500 -0.134 0.000 0.772 63 K HN 0.099 nan 8.250 nan 0.000 0.444 64 T N -1.165 113.285 114.554 -0.174 0.000 2.792 64 T HA -0.307 4.043 4.350 0.001 0.000 0.268 64 T C 1.270 175.886 174.700 -0.139 0.000 1.059 64 T CA 2.399 64.418 62.100 -0.135 0.000 1.136 64 T CB -0.339 68.457 68.868 -0.121 0.000 0.846 64 T HN 0.674 nan 8.240 nan 0.000 0.489 65 Q N -0.607 119.045 119.800 -0.246 0.000 2.393 65 Q HA -0.152 4.188 4.340 0.001 0.000 0.211 65 Q C -0.967 174.980 176.000 -0.089 0.000 0.653 65 Q CA 1.053 56.752 55.803 -0.173 0.000 1.331 65 Q CB -1.991 26.735 28.738 -0.020 0.000 1.349 65 Q HN 0.661 nan 8.270 nan 0.000 0.824 66 D N 0.733 121.040 120.400 -0.155 0.000 2.339 66 D HA 0.442 5.082 4.640 0.001 0.000 0.245 66 D C 0.208 176.487 176.300 -0.035 0.000 1.115 66 D CA 1.319 55.293 54.000 -0.043 0.000 0.917 66 D CB 1.272 42.057 40.800 -0.025 0.000 1.192 66 D HN 0.325 nan 8.370 nan 0.000 0.428 67 T N -0.822 113.764 114.554 0.053 0.000 3.041 67 T HA 0.629 4.980 4.350 0.001 0.000 0.321 67 T C -1.157 173.557 174.700 0.023 0.000 1.184 67 T CA -0.944 61.092 62.100 -0.107 0.000 1.050 67 T CB 0.346 69.152 68.868 -0.103 0.000 1.159 67 T HN 0.265 nan 8.240 nan 0.000 0.469 68 F N 1.168 120.953 119.950 -0.274 0.000 2.588 68 F HA 0.872 5.400 4.527 0.001 0.000 0.310 68 F C -1.860 173.818 175.800 -0.204 0.000 1.082 68 F CA -1.655 56.287 58.000 -0.098 0.000 0.929 68 F CB 0.974 39.940 39.000 -0.058 0.000 1.254 68 F HN 0.566 nan 8.300 nan 0.000 0.455 69 Y N 0.312 120.735 120.300 0.205 0.000 2.528 69 Y HA 0.636 5.186 4.550 0.001 0.000 0.335 69 Y C -0.341 175.700 175.900 0.236 0.000 1.093 69 Y CA -0.879 57.327 58.100 0.176 0.000 1.134 69 Y CB 1.521 40.085 38.460 0.174 0.000 1.253 69 Y HN 0.608 nan 8.280 nan 0.000 0.478 70 D N 0.288 120.909 120.400 0.367 0.000 2.736 70 D HA 0.539 5.179 4.640 0.001 0.000 0.223 70 D C -1.643 174.842 176.300 0.309 0.000 1.231 70 D CA -0.322 53.879 54.000 0.334 0.000 0.818 70 D CB 3.109 44.078 40.800 0.283 0.000 1.587 70 D HN 0.226 nan 8.370 nan 0.000 0.463 71 V N 0.900 120.995 119.914 0.302 0.000 2.735 71 V HA 0.642 4.762 4.120 0.001 0.000 0.310 71 V C -0.163 176.102 176.094 0.285 0.000 1.061 71 V CA -0.479 61.975 62.300 0.257 0.000 0.913 71 V CB 2.060 34.000 31.823 0.194 0.000 1.005 71 V HN 0.497 nan 8.190 nan 0.000 0.428 72 S N 1.895 117.755 115.700 0.266 0.000 2.569 72 S HA 0.548 5.018 4.470 0.001 0.000 0.280 72 S C -1.007 173.698 174.600 0.175 0.000 1.111 72 S CA -0.667 57.682 58.200 0.249 0.000 0.887 72 S CB 2.160 65.538 63.200 0.296 0.000 1.095 72 S HN 0.882 nan 8.310 nan 0.000 0.476 73 E N 2.558 122.834 120.200 0.127 0.000 2.158 73 E HA 0.567 4.917 4.350 0.001 0.000 0.271 73 E C -1.472 175.176 176.600 0.080 0.000 0.911 73 E CA -0.603 55.851 56.400 0.089 0.000 0.767 73 E CB 0.679 30.416 29.700 0.061 0.000 1.120 73 E HN 0.470 nan 8.360 nan 0.000 0.405 74 L N 3.062 124.333 121.223 0.080 0.000 2.334 74 L HA 0.426 4.767 4.340 0.001 0.000 0.272 74 L C -0.240 176.676 176.870 0.077 0.000 1.020 74 L CA -0.863 54.036 54.840 0.098 0.000 0.812 74 L CB 1.629 43.789 42.059 0.169 0.000 1.264 74 L HN 0.516 nan 8.230 nan 0.000 0.439 75 Q N 1.013 120.861 119.800 0.080 0.000 2.333 75 Q HA 0.381 4.721 4.340 0.001 0.000 0.267 75 Q C -1.054 174.976 176.000 0.050 0.000 1.012 75 Q CA -0.621 55.206 55.803 0.041 0.000 0.824 75 Q CB 2.566 31.293 28.738 -0.018 0.000 1.290 75 Q HN 0.479 nan 8.270 nan 0.000 0.449 76 E N 3.369 123.579 120.200 0.017 0.000 2.001 76 E HA -0.003 4.348 4.350 0.001 0.000 0.279 76 E C 0.139 176.594 176.600 -0.242 0.000 1.045 76 E CA -0.195 56.083 56.400 -0.203 0.000 0.833 76 E CB 0.588 30.223 29.700 -0.110 0.000 1.077 76 E HN 0.526 nan 8.360 nan 0.000 0.397 77 E N 2.560 122.585 120.200 -0.292 0.000 1.998 77 E HA -0.100 4.250 4.350 0.001 0.000 0.196 77 E C 0.505 176.985 176.600 -0.201 0.000 1.003 77 E CA 1.035 57.313 56.400 -0.204 0.000 0.829 77 E CB -0.352 29.236 29.700 -0.187 0.000 0.777 77 E HN 0.490 nan 8.360 nan 0.000 0.460 78 S N 1.048 116.592 115.700 -0.260 0.000 2.638 78 S HA 0.559 5.030 4.470 0.001 0.000 0.302 78 S C -2.811 171.622 174.600 -0.279 0.000 1.096 78 S CA -1.927 56.155 58.200 -0.196 0.000 0.953 78 S CB 1.728 64.844 63.200 -0.141 0.000 1.107 78 S HN -0.170 nan 8.310 nan 0.000 0.503 79 P HA 0.324 nan 4.420 nan 0.000 0.268 79 P C 1.032 178.267 177.300 -0.108 0.000 1.204 79 P CA 1.038 64.117 63.100 -0.034 0.000 0.768 79 P CB 0.221 32.005 31.700 0.141 0.000 0.842 80 G N 1.691 110.373 108.800 -0.197 0.000 2.217 80 G HA2 -0.197 3.763 3.960 0.001 0.000 0.246 80 G HA3 -0.197 3.763 3.960 0.001 0.000 0.246 80 G C -0.079 174.502 174.900 -0.531 0.000 0.990 80 G CA -0.173 44.619 45.100 -0.513 0.000 0.627 80 G HN 0.532 nan 8.290 nan 0.000 0.522 81 K N 0.376 120.311 120.400 -0.774 0.000 2.394 81 K HA 0.648 4.969 4.320 0.001 0.000 0.260 81 K C -1.202 174.806 176.600 -0.986 0.000 0.967 81 K CA -0.456 55.444 56.287 -0.645 0.000 0.855 81 K CB 1.582 33.868 32.500 -0.356 0.000 1.101 81 K HN 0.309 nan 8.250 nan 0.000 0.433 82 Y N -0.504 119.486 120.300 -0.518 0.000 2.576 82 Y HA 0.373 4.923 4.550 0.001 0.000 0.346 82 Y C 0.419 176.162 175.900 -0.263 0.000 1.018 82 Y CA -0.927 56.924 58.100 -0.417 0.000 1.050 82 Y CB 2.339 40.486 38.460 -0.521 0.000 1.280 82 Y HN 0.268 nan 8.280 nan 0.000 0.474 83 T N 1.993 116.558 114.554 0.019 0.000 2.792 83 T HA 0.745 5.095 4.350 0.001 0.000 0.280 83 T C -0.940 173.768 174.700 0.014 0.000 0.990 83 T CA -0.628 61.485 62.100 0.020 0.000 0.960 83 T CB 0.612 69.450 68.868 -0.051 0.000 0.939 83 T HN 0.721 nan 8.240 nan 0.000 0.439 84 A N 4.274 127.035 122.820 -0.098 0.000 2.273 84 A HA 0.567 4.887 4.320 0.001 0.000 0.315 84 A C 0.047 177.622 177.584 -0.014 0.000 1.256 84 A CA -0.752 51.169 52.037 -0.194 0.000 0.851 84 A CB 0.437 18.969 19.000 -0.779 0.000 1.172 84 A HN 0.764 nan 8.150 nan 0.000 0.508 85 N N 3.242 121.978 118.700 0.059 0.000 2.558 85 N HA 0.343 5.083 4.740 0.001 0.000 0.233 85 N C -0.565 175.003 175.510 0.096 0.000 1.038 85 N CA 0.072 53.156 53.050 0.057 0.000 0.934 85 N CB 0.550 39.035 38.487 -0.004 0.000 1.175 85 N HN 0.653 nan 8.380 nan 0.000 0.512 86 F N 1.243 121.278 119.950 0.141 0.000 2.368 86 F HA 0.532 5.059 4.527 0.001 0.000 0.308 86 F C 0.403 176.292 175.800 0.149 0.000 1.198 86 F CA -0.923 57.188 58.000 0.185 0.000 1.130 86 F CB 0.534 39.717 39.000 0.306 0.000 1.300 86 F HN 0.177 nan 8.300 nan 0.000 0.537 87 K N 0.642 121.276 120.400 0.390 0.000 2.550 87 K HA 0.365 4.685 4.320 0.001 0.000 0.252 87 K C -1.704 175.087 176.600 0.319 0.000 0.943 87 K CA -0.963 55.472 56.287 0.246 0.000 0.806 87 K CB 1.908 34.489 32.500 0.135 0.000 1.289 87 K HN 0.686 nan 8.250 nan 0.000 0.435 88 K N 2.933 123.498 120.400 0.275 0.000 2.297 88 K HA 0.245 4.566 4.320 0.001 0.000 0.286 88 K C -0.280 176.438 176.600 0.197 0.000 1.053 88 K CA -0.426 56.014 56.287 0.254 0.000 0.940 88 K CB 1.149 33.763 32.500 0.190 0.000 1.019 88 K HN 0.581 nan 8.250 nan 0.000 0.475 89 V N -0.003 120.046 119.914 0.224 0.000 3.141 89 V HA 0.505 4.625 4.120 0.001 0.000 0.312 89 V C -0.371 175.818 176.094 0.158 0.000 1.157 89 V CA -1.101 61.296 62.300 0.161 0.000 1.041 89 V CB 1.953 33.859 31.823 0.137 0.000 1.071 89 V HN 0.567 nan 8.190 nan 0.000 0.441 90 E N 0.802 121.043 120.200 0.068 0.000 2.314 90 E HA 0.241 4.592 4.350 0.001 0.000 0.262 90 E C 0.689 177.190 176.600 -0.166 0.000 1.093 90 E CA -0.224 56.185 56.400 0.015 0.000 0.908 90 E CB 1.558 31.264 29.700 0.009 0.000 1.091 90 E HN 0.876 nan 8.360 nan 0.000 0.425 91 K N 0.442 120.624 120.400 -0.364 0.000 2.442 91 K HA -0.217 4.104 4.320 0.001 0.000 0.200 91 K C 0.817 177.228 176.600 -0.315 0.000 1.045 91 K CA 1.942 57.814 56.287 -0.692 0.000 0.937 91 K CB -0.246 31.936 32.500 -0.530 0.000 0.757 91 K HN 0.258 nan 8.250 nan 0.000 0.474 92 N N -0.644 117.960 118.700 -0.160 0.000 2.299 92 N HA 0.131 4.872 4.740 0.001 0.000 0.187 92 N C 1.090 176.571 175.510 -0.048 0.000 1.099 92 N CA 0.363 53.363 53.050 -0.083 0.000 0.867 92 N CB 0.898 39.358 38.487 -0.046 0.000 0.974 92 N HN 0.355 nan 8.380 nan 0.000 0.477 93 G N -0.431 108.344 108.800 -0.042 0.000 2.184 93 G HA2 -0.262 3.698 3.960 0.001 0.000 0.206 93 G HA3 -0.262 3.698 3.960 0.001 0.000 0.206 93 G C -0.656 174.259 174.900 0.025 0.000 0.995 93 G CA -0.360 44.743 45.100 0.005 0.000 0.651 93 G HN 0.467 nan 8.290 nan 0.000 0.511 94 N N 0.629 119.339 118.700 0.018 0.000 2.468 94 N HA 0.352 5.092 4.740 0.001 0.000 0.265 94 N C 0.416 175.953 175.510 0.046 0.000 1.199 94 N CA -0.135 52.932 53.050 0.028 0.000 0.928 94 N CB 1.427 39.927 38.487 0.022 0.000 1.059 94 N HN 0.098 nan 8.380 nan 0.000 0.467 95 V N 3.638 123.580 119.914 0.047 0.000 2.446 95 V HA -0.034 4.086 4.120 0.001 0.000 0.276 95 V C 1.114 177.240 176.094 0.053 0.000 1.030 95 V CA 0.431 62.766 62.300 0.058 0.000 1.033 95 V CB 0.594 32.447 31.823 0.049 0.000 0.993 95 V HN 0.756 nan 8.190 nan 0.000 0.477 96 K N 3.665 124.105 120.400 0.066 0.000 2.190 96 K HA 0.236 4.557 4.320 0.001 0.000 0.202 96 K C -0.084 176.544 176.600 0.047 0.000 1.045 96 K CA 0.513 56.833 56.287 0.054 0.000 0.976 96 K CB 0.425 32.964 32.500 0.065 0.000 0.849 96 K HN 0.478 nan 8.250 nan 0.000 0.468 97 V N 2.781 122.733 119.914 0.064 0.000 2.419 97 V HA 0.146 4.267 4.120 0.001 0.000 0.287 97 V C -0.621 175.501 176.094 0.046 0.000 1.017 97 V CA -1.035 61.294 62.300 0.049 0.000 0.844 97 V CB 1.364 33.221 31.823 0.057 0.000 1.011 97 V HN 0.135 nan 8.190 nan 0.000 0.429 98 D N 2.029 122.442 120.400 0.023 0.000 2.369 98 D HA 0.160 4.800 4.640 0.001 0.000 0.241 98 D C 0.121 176.405 176.300 -0.027 0.000 1.271 98 D CA 0.023 54.030 54.000 0.011 0.000 0.942 98 D CB 1.730 42.535 40.800 0.007 0.000 1.129 98 D HN 0.276 nan 8.370 nan 0.000 0.476 99 V N 1.204 121.098 119.914 -0.033 0.000 2.450 99 V HA 0.141 4.261 4.120 0.001 0.000 0.281 99 V C 0.895 176.943 176.094 -0.076 0.000 1.019 99 V CA 0.251 62.504 62.300 -0.078 0.000 1.062 99 V CB 0.323 32.118 31.823 -0.046 0.000 0.979 99 V HN 0.596 nan 8.190 nan 0.000 0.477 100 T N 1.659 116.145 114.554 -0.113 0.000 2.940 100 T HA 0.335 4.685 4.350 0.001 0.000 0.288 100 T C 1.028 175.688 174.700 -0.065 0.000 1.033 100 T CA -0.097 61.960 62.100 -0.072 0.000 1.033 100 T CB 1.974 70.802 68.868 -0.065 0.000 1.079 100 T HN 0.384 nan 8.240 nan 0.000 0.496 101 S N 1.147 116.831 115.700 -0.027 0.000 2.387 101 S HA 0.129 4.600 4.470 0.001 0.000 0.226 101 S C 2.067 176.709 174.600 0.071 0.000 1.026 101 S CA 1.157 59.354 58.200 -0.004 0.000 0.972 101 S CB -0.787 62.405 63.200 -0.013 0.000 0.814 101 S HN 0.952 nan 8.310 nan 0.000 0.477 102 G N 1.093 109.940 108.800 0.078 0.000 2.848 102 G HA2 -0.004 3.957 3.960 0.001 0.000 0.208 102 G HA3 -0.004 3.957 3.960 0.001 0.000 0.208 102 G C 0.143 175.141 174.900 0.163 0.000 1.152 102 G CA -0.109 45.085 45.100 0.157 0.000 0.789 102 G HN 0.292 nan 8.290 nan 0.000 0.531 103 N N 0.375 119.110 118.700 0.058 0.000 2.457 103 N HA 0.523 5.264 4.740 0.001 0.000 0.250 103 N C -1.067 174.402 175.510 -0.069 0.000 0.982 103 N CA -0.481 52.491 53.050 -0.129 0.000 0.941 103 N CB 0.895 39.095 38.487 -0.479 0.000 1.120 103 N HN 0.471 nan 8.380 nan 0.000 0.505 104 Y N 0.175 120.581 120.300 0.177 0.000 2.732 104 Y HA 0.536 5.086 4.550 0.001 0.000 0.342 104 Y C -2.032 174.186 175.900 0.529 0.000 1.203 104 Y CA -1.614 56.659 58.100 0.288 0.000 1.092 104 Y CB 0.537 39.018 38.460 0.035 0.000 1.345 104 Y HN 0.355 nan 8.280 nan 0.000 0.458 105 Y N -0.495 120.079 120.300 0.457 0.000 2.534 105 Y HA 0.873 5.424 4.550 0.001 0.000 0.345 105 Y C -1.094 175.045 175.900 0.399 0.000 1.031 105 Y CA -0.841 57.431 58.100 0.286 0.000 1.022 105 Y CB 1.843 40.399 38.460 0.161 0.000 1.292 105 Y HN 0.891 nan 8.280 nan 0.000 0.459 106 T N 1.156 115.990 114.554 0.466 0.000 2.885 106 T HA 0.809 5.159 4.350 0.001 0.000 0.285 106 T C -1.083 173.890 174.700 0.455 0.000 1.019 106 T CA -0.623 61.690 62.100 0.354 0.000 1.010 106 T CB 1.710 70.727 68.868 0.249 0.000 1.022 106 T HN 0.995 nan 8.240 nan 0.000 0.466 107 F N -1.322 118.754 119.950 0.211 0.000 2.619 107 F HA 0.752 5.280 4.527 0.001 0.000 0.308 107 F C -1.166 174.723 175.800 0.148 0.000 1.097 107 F CA -0.993 57.101 58.000 0.157 0.000 0.953 107 F CB 1.390 40.515 39.000 0.209 0.000 1.287 107 F HN 0.567 nan 8.300 nan 0.000 0.446 108 T N 2.991 117.658 114.554 0.189 0.000 2.786 108 T HA 0.485 4.835 4.350 0.001 0.000 0.283 108 T C -0.788 173.946 174.700 0.056 0.000 0.992 108 T CA -0.608 61.517 62.100 0.041 0.000 0.954 108 T CB 1.557 70.498 68.868 0.122 0.000 0.934 108 T HN 0.586 nan 8.240 nan 0.000 0.440 109 V N 6.244 126.047 119.914 -0.185 0.000 2.338 109 V HA 0.098 4.218 4.120 0.001 0.000 0.255 109 V C 1.476 177.445 176.094 -0.208 0.000 1.082 109 V CA -0.046 62.061 62.300 -0.321 0.000 0.951 109 V CB -0.105 31.161 31.823 -0.928 0.000 1.102 109 V HN 0.933 nan 8.190 nan 0.000 0.489 110 M N 3.685 123.286 119.600 0.001 0.000 2.200 110 M HA 0.086 4.566 4.480 0.001 0.000 0.265 110 M C 0.472 176.864 176.300 0.154 0.000 1.066 110 M CA 1.725 57.077 55.300 0.087 0.000 1.127 110 M CB -0.002 32.700 32.600 0.170 0.000 1.379 110 M HN 0.574 nan 8.290 nan 0.000 0.420 111 Y N -0.234 120.077 120.300 0.019 0.000 2.544 111 Y HA 0.617 5.167 4.550 0.001 0.000 0.342 111 Y C -1.859 174.092 175.900 0.085 0.000 1.062 111 Y CA -1.262 56.874 58.100 0.061 0.000 1.023 111 Y CB 1.586 40.080 38.460 0.056 0.000 1.308 111 Y HN 0.068 nan 8.280 nan 0.000 0.457 112 A N 3.998 126.246 122.820 -0.953 0.000 2.594 112 A HA 0.647 4.968 4.320 0.001 0.000 0.296 112 A C -2.031 175.263 177.584 -0.485 0.000 1.056 112 A CA -0.233 51.526 52.037 -0.464 0.000 0.693 112 A CB 1.357 20.413 19.000 0.093 0.000 1.278 112 A HN 0.862 nan 8.150 nan 0.000 0.408 113 D N -0.457 119.890 120.400 -0.088 0.000 2.752 113 D HA 0.423 5.063 4.640 0.001 0.000 0.313 113 D C -0.145 176.263 176.300 0.178 0.000 1.225 113 D CA -0.291 53.730 54.000 0.035 0.000 0.976 113 D CB 0.035 40.886 40.800 0.086 0.000 1.443 113 D HN 0.230 nan 8.370 nan 0.000 0.515 114 D N -1.374 119.094 120.400 0.113 0.000 2.362 114 D HA -0.061 4.580 4.640 0.001 0.000 0.215 114 D C 0.762 177.087 176.300 0.041 0.000 0.978 114 D CA 2.075 56.114 54.000 0.066 0.000 0.921 114 D CB 0.112 40.929 40.800 0.028 0.000 0.895 114 D HN 0.368 nan 8.370 nan 0.000 0.494 115 S N -2.326 113.461 115.700 0.145 0.000 2.760 115 S HA 0.178 4.649 4.470 0.001 0.000 0.263 115 S C 0.037 174.847 174.600 0.350 0.000 1.007 115 S CA -0.222 58.050 58.200 0.120 0.000 1.358 115 S CB 0.111 63.350 63.200 0.067 0.000 1.228 115 S HN 0.085 nan 8.310 nan 0.000 0.684 116 S N 0.292 116.301 115.700 0.515 0.000 2.570 116 S HA 0.932 5.402 4.470 0.001 0.000 0.270 116 S C -0.842 173.979 174.600 0.370 0.000 1.149 116 S CA -0.356 58.139 58.200 0.492 0.000 0.837 116 S CB 1.397 64.799 63.200 0.335 0.000 1.124 116 S HN 1.567 nan 8.310 nan 0.000 0.465 117 A N 0.541 123.463 122.820 0.169 0.000 2.604 117 A HA 0.809 5.129 4.320 0.001 0.000 0.295 117 A C -2.047 175.600 177.584 0.106 0.000 1.067 117 A CA -0.680 51.373 52.037 0.027 0.000 0.683 117 A CB 1.555 20.292 19.000 -0.438 0.000 1.281 117 A HN 1.603 nan 8.150 nan 0.000 0.407 118 L N 2.042 123.371 121.223 0.176 0.000 2.406 118 L HA 0.869 5.209 4.340 0.001 0.000 0.272 118 L C -1.038 175.936 176.870 0.172 0.000 0.980 118 L CA -0.339 54.621 54.840 0.201 0.000 0.831 118 L CB 1.332 43.529 42.059 0.230 0.000 1.253 118 L HN 0.819 nan 8.230 nan 0.000 0.406 119 I N 0.992 121.675 120.570 0.189 0.000 3.145 119 I HA 0.643 4.813 4.170 0.001 0.000 0.313 119 I C -1.032 175.266 176.117 0.302 0.000 1.122 119 I CA -0.523 60.892 61.300 0.192 0.000 0.987 119 I CB 2.047 40.110 38.000 0.105 0.000 1.236 119 I HN 0.679 nan 8.210 nan 0.000 0.453 120 H N 1.328 120.499 119.070 0.168 0.000 2.679 120 H HA 0.733 5.289 4.556 0.001 0.000 0.360 120 H C -1.771 173.591 175.328 0.057 0.000 1.105 120 H CA -0.261 55.797 56.048 0.017 0.000 1.196 120 H CB 2.177 31.912 29.762 -0.045 0.000 1.636 120 H HN 0.949 nan 8.280 nan 0.000 0.531 121 T N 1.577 115.690 114.554 -0.735 0.000 2.909 121 T HA 0.421 4.771 4.350 0.001 0.000 0.299 121 T C -0.961 173.451 174.700 -0.481 0.000 1.073 121 T CA -0.798 61.048 62.100 -0.423 0.000 0.999 121 T CB 0.904 69.683 68.868 -0.149 0.000 1.098 121 T HN 0.629 nan 8.240 nan 0.000 0.477 122 c N 4.424 122.924 118.600 -0.167 0.000 2.369 122 c HA 0.807 5.378 4.570 0.001 0.000 0.322 122 c C -0.577 173.572 174.090 0.098 0.000 1.258 122 c CA -0.819 55.485 56.329 -0.042 0.000 1.487 122 c CB -0.173 42.397 42.510 0.099 0.000 2.165 122 c HN 1.037 nan 8.230 nan 0.000 0.483 123 L N 7.029 128.241 121.223 -0.019 0.000 2.272 123 L HA 0.552 4.893 4.340 0.001 0.000 0.289 123 L C -0.435 176.376 176.870 -0.099 0.000 1.032 123 L CA 0.390 55.232 54.840 0.003 0.000 0.810 123 L CB 0.481 42.477 42.059 -0.105 0.000 1.205 123 L HN 0.709 nan 8.230 nan 0.000 0.422 124 H N 5.291 124.242 119.070 -0.198 0.000 2.673 124 H HA 0.304 4.860 4.556 0.001 0.000 0.293 124 H C -0.821 174.443 175.328 -0.107 0.000 1.065 124 H CA -0.557 55.308 56.048 -0.305 0.000 1.236 124 H CB 1.233 30.457 29.762 -0.897 0.000 1.389 124 H HN 0.510 nan 8.280 nan 0.000 0.481 125 K N 1.539 121.966 120.400 0.045 0.000 2.449 125 K HA 0.300 4.620 4.320 0.001 0.000 0.257 125 K C 0.407 177.032 176.600 0.041 0.000 0.989 125 K CA -0.219 56.124 56.287 0.094 0.000 0.916 125 K CB 1.138 33.698 32.500 0.101 0.000 1.136 125 K HN 0.945 nan 8.250 nan 0.000 0.439 126 G N 3.504 112.335 108.800 0.052 0.000 2.149 126 G HA2 -0.326 3.635 3.960 0.001 0.000 0.235 126 G HA3 -0.326 3.635 3.960 0.001 0.000 0.235 126 G C 0.228 175.166 174.900 0.063 0.000 1.018 126 G CA 0.319 45.444 45.100 0.042 0.000 0.728 126 G HN 1.011 nan 8.290 nan 0.000 0.508 127 N N -1.620 117.147 118.700 0.112 0.000 2.825 127 N HA -0.221 4.520 4.740 0.001 0.000 0.206 127 N C 0.880 176.483 175.510 0.156 0.000 1.057 127 N CA 2.071 55.237 53.050 0.193 0.000 1.343 127 N CB -0.792 37.782 38.487 0.144 0.000 0.942 127 N HN 1.079 nan 8.380 nan 0.000 0.562 128 K N 2.020 122.437 120.400 0.028 0.000 2.295 128 K HA 0.217 4.538 4.320 0.001 0.000 0.270 128 K C -1.072 175.395 176.600 -0.221 0.000 1.011 128 K CA -0.220 56.031 56.287 -0.060 0.000 0.953 128 K CB 0.609 33.088 32.500 -0.035 0.000 0.956 128 K HN -0.064 nan 8.250 nan 0.000 0.477 129 D N 3.133 123.358 120.400 -0.291 0.000 2.348 129 D HA 0.088 4.728 4.640 0.001 0.000 0.253 129 D C 0.227 176.388 176.300 -0.230 0.000 1.161 129 D CA -0.072 53.684 54.000 -0.407 0.000 0.876 129 D CB 1.069 41.692 40.800 -0.295 0.000 1.160 129 D HN 0.444 nan 8.370 nan 0.000 0.459 130 L N 1.863 122.951 121.223 -0.225 0.000 2.628 130 L HA 0.286 4.627 4.340 0.001 0.000 0.229 130 L C 0.877 177.663 176.870 -0.140 0.000 1.137 130 L CA 0.396 55.146 54.840 -0.151 0.000 0.909 130 L CB -0.375 41.602 42.059 -0.136 0.000 1.137 130 L HN 0.701 nan 8.230 nan 0.000 0.470 131 G N -0.802 107.912 108.800 -0.145 0.000 2.675 131 G HA2 -0.178 3.783 3.960 0.001 0.000 0.686 131 G HA3 -0.178 3.783 3.960 0.001 0.000 0.686 131 G C -0.925 173.909 174.900 -0.110 0.000 1.215 131 G CA -0.976 44.059 45.100 -0.109 0.000 0.777 131 G HN -0.048 nan 8.290 nan 0.000 0.638 132 D N -0.629 119.727 120.400 -0.074 0.000 2.424 132 D HA 0.561 5.202 4.640 0.001 0.000 0.244 132 D C 0.213 176.434 176.300 -0.132 0.000 1.134 132 D CA 0.581 54.534 54.000 -0.079 0.000 0.881 132 D CB 1.427 42.221 40.800 -0.009 0.000 1.191 132 D HN 0.863 nan 8.370 nan 0.000 0.445 133 L N 3.596 124.675 121.223 -0.238 0.000 2.526 133 L HA 0.366 4.707 4.340 0.001 0.000 0.263 133 L C -2.052 174.682 176.870 -0.228 0.000 0.943 133 L CA -0.611 54.117 54.840 -0.186 0.000 0.859 133 L CB 1.340 43.293 42.059 -0.178 0.000 1.313 133 L HN 0.246 nan 8.230 nan 0.000 0.406 134 Y N 3.533 123.859 120.300 0.043 0.000 2.352 134 Y HA 0.841 5.391 4.550 0.001 0.000 0.339 134 Y C 0.224 176.230 175.900 0.177 0.000 0.992 134 Y CA -0.259 57.927 58.100 0.143 0.000 1.100 134 Y CB 2.259 40.811 38.460 0.154 0.000 1.192 134 Y HN 0.747 nan 8.280 nan 0.000 0.458 135 A N 2.526 125.578 122.820 0.387 0.000 2.393 135 A HA 0.780 5.100 4.320 0.001 0.000 0.306 135 A C -1.589 176.199 177.584 0.340 0.000 1.050 135 A CA -0.746 51.499 52.037 0.347 0.000 0.724 135 A CB 1.037 20.128 19.000 0.151 0.000 1.248 135 A HN 0.488 nan 8.150 nan 0.000 0.424 136 V N 3.545 123.675 119.914 0.361 0.000 2.383 136 V HA 0.403 4.523 4.120 0.001 0.000 0.275 136 V C -0.120 176.099 176.094 0.208 0.000 1.036 136 V CA -0.086 62.368 62.300 0.256 0.000 0.889 136 V CB 0.689 32.666 31.823 0.257 0.000 0.985 136 V HN 0.720 nan 8.190 nan 0.000 0.459 137 L N 4.647 125.951 121.223 0.136 0.000 2.330 137 L HA 0.710 5.051 4.340 0.001 0.000 0.271 137 L C -0.056 177.022 176.870 0.347 0.000 1.013 137 L CA -0.535 54.403 54.840 0.164 0.000 0.816 137 L CB 1.661 43.633 42.059 -0.145 0.000 1.287 137 L HN 0.576 nan 8.230 nan 0.000 0.435 138 N N 0.280 119.289 118.700 0.516 0.000 2.331 138 N HA 0.260 5.000 4.740 0.001 0.000 0.280 138 N C 0.018 175.777 175.510 0.414 0.000 1.155 138 N CA -0.614 52.724 53.050 0.479 0.000 0.822 138 N CB 2.518 41.163 38.487 0.263 0.000 1.619 138 N HN 0.531 nan 8.380 nan 0.000 0.476 139 R N 0.575 121.157 120.500 0.137 0.000 2.189 139 R HA 0.019 4.359 4.340 0.001 0.000 0.223 139 R C 0.341 176.714 176.300 0.121 0.000 1.092 139 R CA 0.647 56.690 56.100 -0.095 0.000 0.989 139 R CB -0.642 29.492 30.300 -0.277 0.000 0.876 139 R HN 0.525 nan 8.270 nan 0.000 0.457 140 N N 1.035 119.791 118.700 0.094 0.000 2.372 140 N HA 0.021 4.761 4.740 0.001 0.000 0.285 140 N C 0.583 175.975 175.510 -0.196 0.000 1.008 140 N CA -0.108 52.912 53.050 -0.049 0.000 0.880 140 N CB 1.976 40.431 38.487 -0.054 0.000 1.239 140 N HN -0.089 nan 8.380 nan 0.000 0.484 141 K N 2.757 122.756 120.400 -0.668 0.000 2.209 141 K HA -0.080 4.240 4.320 0.001 0.000 0.204 141 K C -0.262 176.161 176.600 -0.295 0.000 1.048 141 K CA 1.286 57.102 56.287 -0.786 0.000 0.940 141 K CB 0.185 31.910 32.500 -1.293 0.000 0.729 141 K HN 0.538 nan 8.250 nan 0.000 0.451 142 D N 1.026 121.305 120.400 -0.202 0.000 2.388 142 D HA 0.040 4.680 4.640 0.001 0.000 0.221 142 D C -0.428 175.849 176.300 -0.040 0.000 1.133 142 D CA 0.182 54.127 54.000 -0.091 0.000 0.831 142 D CB 0.795 41.547 40.800 -0.079 0.000 0.962 142 D HN 0.076 nan 8.370 nan 0.000 0.502 143 T N 2.122 116.660 114.554 -0.027 0.000 2.771 143 T HA 0.164 4.515 4.350 0.001 0.000 0.291 143 T C 0.539 175.259 174.700 0.033 0.000 0.954 143 T CA -0.720 61.383 62.100 0.006 0.000 1.045 143 T CB 0.969 69.847 68.868 0.017 0.000 0.917 143 T HN -0.011 nan 8.240 nan 0.000 0.484 144 N N 1.837 120.554 118.700 0.028 0.000 2.444 144 N HA 0.330 5.070 4.740 0.001 0.000 0.255 144 N C 0.127 175.651 175.510 0.023 0.000 1.255 144 N CA -0.442 52.632 53.050 0.040 0.000 0.933 144 N CB 0.337 38.837 38.487 0.021 0.000 1.143 144 N HN 0.744 nan 8.380 nan 0.000 0.453 145 A N 0.421 123.251 122.820 0.017 0.000 2.520 145 A HA 0.446 4.767 4.320 0.001 0.000 0.245 145 A C 1.059 178.551 177.584 -0.154 0.000 1.072 145 A CA 0.071 52.069 52.037 -0.064 0.000 0.761 145 A CB -0.528 18.380 19.000 -0.154 0.000 1.004 145 A HN 0.642 nan 8.150 nan 0.000 0.499 146 G N 0.831 109.571 108.800 -0.101 0.000 2.621 146 G HA2 0.335 4.296 3.960 0.001 0.000 0.271 146 G HA3 0.335 4.296 3.960 0.001 0.000 0.271 146 G C 0.254 175.046 174.900 -0.181 0.000 1.236 146 G CA -0.142 44.895 45.100 -0.105 0.000 0.958 146 G HN 0.659 nan 8.290 nan 0.000 0.512 147 D N -0.545 119.767 120.400 -0.145 0.000 2.178 147 D HA -0.056 4.585 4.640 0.001 0.000 0.202 147 D C 2.312 178.495 176.300 -0.194 0.000 0.974 147 D CA 0.887 54.786 54.000 -0.168 0.000 0.841 147 D CB 0.179 40.910 40.800 -0.114 0.000 0.953 147 D HN 0.404 nan 8.370 nan 0.000 0.478 148 K N 0.349 120.644 120.400 -0.175 0.000 1.984 148 K HA -0.103 4.217 4.320 0.001 0.000 0.209 148 K C 2.264 178.552 176.600 -0.519 0.000 1.046 148 K CA 1.298 57.418 56.287 -0.277 0.000 0.934 148 K CB -0.213 32.208 32.500 -0.133 0.000 0.717 148 K HN 0.095 nan 8.250 nan 0.000 0.438 149 V N -0.317 119.357 119.914 -0.400 0.000 2.490 149 V HA -0.219 3.901 4.120 0.001 0.000 0.250 149 V C 1.877 177.776 176.094 -0.325 0.000 1.061 149 V CA 1.639 63.720 62.300 -0.365 0.000 1.064 149 V CB -0.483 31.303 31.823 -0.062 0.000 0.670 149 V HN 0.159 nan 8.190 nan 0.000 0.461 150 K N 1.066 121.252 120.400 -0.358 0.000 2.148 150 K HA 0.076 4.396 4.320 0.001 0.000 0.204 150 K C 2.218 178.659 176.600 -0.266 0.000 1.050 150 K CA 1.332 57.383 56.287 -0.392 0.000 0.942 150 K CB -0.714 31.475 32.500 -0.518 0.000 0.724 150 K HN 0.634 nan 8.250 nan 0.000 0.446 151 G N 0.279 108.922 108.800 -0.261 0.000 2.408 151 G HA2 -0.214 3.747 3.960 0.001 0.000 0.217 151 G HA3 -0.214 3.747 3.960 0.001 0.000 0.217 151 G C 1.515 176.302 174.900 -0.187 0.000 1.150 151 G CA 0.785 45.767 45.100 -0.198 0.000 0.776 151 G HN 0.347 nan 8.290 nan 0.000 0.542 152 A N 0.216 122.876 122.820 -0.268 0.000 1.930 152 A HA 0.132 4.452 4.320 0.001 0.000 0.217 152 A C 2.567 180.091 177.584 -0.101 0.000 1.175 152 A CA 1.600 53.520 52.037 -0.195 0.000 0.627 152 A CB -0.512 18.311 19.000 -0.294 0.000 0.815 152 A HN 0.221 nan 8.150 nan 0.000 0.443 153 V N -0.472 119.369 119.914 -0.122 0.000 2.343 153 V HA -0.226 3.894 4.120 0.001 0.000 0.247 153 V C 2.742 178.801 176.094 -0.058 0.000 1.051 153 V CA 2.491 64.740 62.300 -0.084 0.000 1.036 153 V CB -1.172 30.577 31.823 -0.123 0.000 0.654 153 V HN 0.586 nan 8.190 nan 0.000 0.451 154 T N 0.393 114.907 114.554 -0.068 0.000 2.708 154 T HA -0.160 4.190 4.350 0.001 0.000 0.266 154 T C 1.891 176.567 174.700 -0.040 0.000 1.037 154 T CA 1.657 63.729 62.100 -0.047 0.000 1.146 154 T CB -0.408 68.424 68.868 -0.059 0.000 0.865 154 T HN 0.564 nan 8.240 nan 0.000 0.435 155 A N 0.629 123.421 122.820 -0.046 0.000 2.216 155 A HA 0.352 4.672 4.320 0.001 0.000 0.214 155 A C 2.032 179.606 177.584 -0.017 0.000 1.160 155 A CA 1.257 53.278 52.037 -0.027 0.000 0.725 155 A CB -0.477 18.510 19.000 -0.022 0.000 0.784 155 A HN 0.475 nan 8.150 nan 0.000 0.472 156 A N -1.664 121.139 122.820 -0.028 0.000 2.423 156 A HA 0.481 4.802 4.320 0.001 0.000 0.246 156 A C 1.071 178.625 177.584 -0.050 0.000 1.278 156 A CA 0.754 52.770 52.037 -0.035 0.000 0.903 156 A CB -0.439 18.522 19.000 -0.065 0.000 0.997 156 A HN 0.810 nan 8.150 nan 0.000 0.510 157 S N -1.343 114.338 115.700 -0.032 0.000 3.476 157 S HA -0.156 4.315 4.470 0.001 0.000 0.309 157 S C 0.316 174.899 174.600 -0.029 0.000 1.222 157 S CA 1.210 59.397 58.200 -0.023 0.000 0.922 157 S CB -2.191 61.001 63.200 -0.013 0.000 1.023 157 S HN 0.594 nan 8.310 nan 0.000 0.591 158 L N 0.115 121.313 121.223 -0.041 0.000 2.416 158 L HA 0.567 4.907 4.340 0.001 0.000 0.263 158 L C 0.582 177.483 176.870 0.051 0.000 1.065 158 L CA -0.709 54.122 54.840 -0.015 0.000 0.798 158 L CB 0.610 42.649 42.059 -0.033 0.000 1.267 158 L HN -0.054 nan 8.230 nan 0.000 0.467 159 K N -0.053 120.414 120.400 0.111 0.000 2.413 159 K HA 0.218 4.538 4.320 0.001 0.000 0.257 159 K C 0.128 176.858 176.600 0.218 0.000 0.946 159 K CA -0.479 55.881 56.287 0.122 0.000 0.823 159 K CB 1.702 34.248 32.500 0.076 0.000 1.109 159 K HN 0.373 nan 8.250 nan 0.000 0.427 160 F N 2.304 122.262 119.950 0.012 0.000 2.269 160 F HA -0.202 4.325 4.527 0.001 0.000 0.301 160 F C 1.959 177.810 175.800 0.085 0.000 1.082 160 F CA 1.884 59.843 58.000 -0.067 0.000 1.360 160 F CB 0.253 39.130 39.000 -0.205 0.000 1.041 160 F HN 0.548 nan 8.300 nan 0.000 0.512 161 S N -1.066 114.708 115.700 0.123 0.000 2.442 161 S HA -0.174 4.296 4.470 0.001 0.000 0.236 161 S C 1.454 176.049 174.600 -0.008 0.000 1.007 161 S CA 1.237 59.469 58.200 0.053 0.000 0.965 161 S CB -0.447 62.792 63.200 0.065 0.000 0.773 161 S HN 0.382 nan 8.310 nan 0.000 0.504 162 D N 0.440 120.856 120.400 0.027 0.000 2.347 162 D HA 0.202 4.843 4.640 0.001 0.000 0.213 162 D C -0.361 175.866 176.300 -0.122 0.000 0.985 162 D CA 0.209 54.191 54.000 -0.030 0.000 0.879 162 D CB -0.162 40.627 40.800 -0.018 0.000 0.919 162 D HN 0.340 nan 8.370 nan 0.000 0.526 163 F N 0.696 120.396 119.950 -0.416 0.000 2.427 163 F HA 0.228 4.756 4.527 0.001 0.000 0.352 163 F C 0.779 176.279 175.800 -0.500 0.000 1.100 163 F CA -0.714 56.970 58.000 -0.527 0.000 1.191 163 F CB 0.547 39.039 39.000 -0.846 0.000 1.128 163 F HN -0.309 nan 8.300 nan 0.000 0.533 164 I N 2.161 122.466 120.570 -0.441 0.000 2.428 164 I HA 0.179 4.350 4.170 0.001 0.000 0.289 164 I C 0.362 176.267 176.117 -0.353 0.000 1.019 164 I CA 0.174 61.202 61.300 -0.453 0.000 1.351 164 I CB 1.311 38.878 38.000 -0.721 0.000 1.412 164 I HN 0.448 nan 8.210 nan 0.000 0.513 165 S N 2.011 117.631 115.700 -0.133 0.000 2.578 165 S HA 0.413 4.884 4.470 0.001 0.000 0.283 165 S C 0.876 175.534 174.600 0.096 0.000 1.195 165 S CA -0.225 57.981 58.200 0.011 0.000 1.050 165 S CB 0.779 64.009 63.200 0.050 0.000 1.012 165 S HN 0.799 nan 8.310 nan 0.000 0.511 166 T N 0.997 115.660 114.554 0.183 0.000 3.054 166 T HA 0.280 4.630 4.350 0.001 0.000 0.255 166 T C 1.373 176.178 174.700 0.176 0.000 1.035 166 T CA -0.218 62.019 62.100 0.229 0.000 0.941 166 T CB 0.017 69.076 68.868 0.318 0.000 1.026 166 T HN 0.470 nan 8.240 nan 0.000 0.533 167 K N 1.458 121.938 120.400 0.134 0.000 2.103 167 K HA -0.141 4.179 4.320 0.001 0.000 0.207 167 K C 1.595 178.247 176.600 0.086 0.000 1.048 167 K CA 1.527 57.874 56.287 0.100 0.000 0.930 167 K CB -0.289 32.257 32.500 0.077 0.000 0.716 167 K HN 0.537 nan 8.250 nan 0.000 0.444 168 D N -0.045 120.403 120.400 0.080 0.000 2.089 168 D HA -0.101 4.540 4.640 0.001 0.000 0.246 168 D C 0.520 176.866 176.300 0.076 0.000 1.015 168 D CA 0.448 54.487 54.000 0.065 0.000 0.917 168 D CB 0.032 40.863 40.800 0.051 0.000 1.015 168 D HN 0.035 nan 8.370 nan 0.000 0.425 169 N N -0.306 118.437 118.700 0.071 0.000 1.454 169 N HA -0.259 4.482 4.740 0.001 0.000 0.096 169 N C -0.173 175.377 175.510 0.066 0.000 0.754 169 N CA 1.182 54.271 53.050 0.064 0.000 0.834 169 N CB -0.400 38.140 38.487 0.087 0.000 0.859 169 N HN 0.175 nan 8.380 nan 0.000 0.752 170 K N -0.644 119.804 120.400 0.079 0.000 3.320 170 K HA 0.376 4.696 4.320 0.001 0.000 0.194 170 K C -1.343 175.347 176.600 0.150 0.000 1.085 170 K CA -0.235 56.108 56.287 0.094 0.000 0.901 170 K CB 0.390 32.935 32.500 0.074 0.000 0.765 170 K HN 0.532 nan 8.250 nan 0.000 0.480 171 c N 2.212 120.889 118.600 0.129 0.000 2.596 171 c HA 0.109 4.680 4.570 0.001 0.000 0.414 171 c C 0.448 174.404 174.090 -0.223 0.000 1.396 171 c CA -0.174 56.165 56.329 0.017 0.000 1.698 171 c CB -0.448 42.075 42.510 0.022 0.000 2.572 171 c HN 0.428 nan 8.230 nan 0.000 0.604 172 E N 1.440 121.228 120.200 -0.686 0.000 2.238 172 E HA 0.504 4.854 4.350 0.001 0.000 0.267 172 E C -1.395 174.658 176.600 -0.912 0.000 0.887 172 E CA -0.394 55.625 56.400 -0.635 0.000 0.769 172 E CB 1.950 31.251 29.700 -0.665 0.000 1.187 172 E HN 0.644 nan 8.360 nan 0.000 0.416 173 Y N 0.185 120.315 120.300 -0.284 0.000 2.462 173 Y HA 0.221 4.771 4.550 0.001 0.000 0.346 173 Y C -0.035 175.622 175.900 -0.405 0.000 0.976 173 Y CA -1.049 56.783 58.100 -0.447 0.000 1.044 173 Y CB 1.728 40.074 38.460 -0.191 0.000 1.230 173 Y HN 0.294 nan 8.280 nan 0.000 0.455 174 D N 1.461 121.573 120.400 -0.480 0.000 2.485 174 D HA 0.244 4.884 4.640 0.001 0.000 0.256 174 D C -0.052 176.173 176.300 -0.125 0.000 1.141 174 D CA -0.033 53.872 54.000 -0.157 0.000 0.942 174 D CB -0.092 40.753 40.800 0.074 0.000 1.003 174 D HN 0.650 nan 8.370 nan 0.000 0.507 175 N N 1.261 119.905 118.700 -0.092 0.000 2.270 175 N HA -0.126 4.614 4.740 0.001 0.000 0.181 175 N C 1.876 177.363 175.510 -0.039 0.000 1.016 175 N CA 0.466 53.465 53.050 -0.085 0.000 0.870 175 N CB 0.476 38.915 38.487 -0.080 0.000 0.979 175 N HN 0.264 nan 8.380 nan 0.000 0.431 176 V N 0.352 120.255 119.914 -0.019 0.000 2.407 176 V HA -0.199 3.921 4.120 0.001 0.000 0.248 176 V C 1.928 178.024 176.094 0.004 0.000 1.055 176 V CA 1.863 64.157 62.300 -0.010 0.000 1.049 176 V CB -0.280 31.538 31.823 -0.007 0.000 0.662 176 V HN 0.186 nan 8.190 nan 0.000 0.455 177 S N -0.071 115.645 115.700 0.027 0.000 2.371 177 S HA -0.052 4.418 4.470 0.001 0.000 0.224 177 S C 1.715 176.362 174.600 0.078 0.000 1.029 177 S CA 1.434 59.647 58.200 0.022 0.000 0.978 177 S CB -0.337 62.855 63.200 -0.013 0.000 0.833 177 S HN 0.490 nan 8.310 nan 0.000 0.466 178 L N 1.834 123.138 121.223 0.134 0.000 2.079 178 L HA -0.042 4.299 4.340 0.001 0.000 0.210 178 L C 1.982 178.892 176.870 0.067 0.000 1.081 178 L CA 1.778 56.702 54.840 0.138 0.000 0.752 178 L CB -0.417 41.669 42.059 0.045 0.000 0.896 178 L HN 0.159 nan 8.230 nan 0.000 0.433 179 K N -1.541 118.872 120.400 0.022 0.000 2.137 179 K HA -0.018 4.303 4.320 0.001 0.000 0.202 179 K C 2.127 178.739 176.600 0.020 0.000 1.052 179 K CA 1.066 57.357 56.287 0.007 0.000 0.961 179 K CB 0.047 32.534 32.500 -0.022 0.000 0.741 179 K HN 0.443 nan 8.250 nan 0.000 0.452 180 S N 1.319 117.029 115.700 0.017 0.000 2.402 180 S HA -0.087 4.383 4.470 0.001 0.000 0.229 180 S C 1.886 176.502 174.600 0.026 0.000 1.021 180 S CA 0.783 58.991 58.200 0.014 0.000 0.974 180 S CB -0.461 62.739 63.200 0.000 0.000 0.800 180 S HN 0.176 nan 8.310 nan 0.000 0.484 181 L N 0.770 122.019 121.223 0.043 0.000 2.456 181 L HA 0.118 4.459 4.340 0.001 0.000 0.224 181 L C 2.181 179.099 176.870 0.080 0.000 1.148 181 L CA 0.477 55.355 54.840 0.063 0.000 0.825 181 L CB -0.488 41.633 42.059 0.104 0.000 0.937 181 L HN 0.334 nan 8.230 nan 0.000 0.450 182 L N -0.728 120.538 121.223 0.072 0.000 2.362 182 L HA -0.171 4.169 4.340 0.001 0.000 0.219 182 L C 2.222 179.131 176.870 0.066 0.000 1.134 182 L CA 1.055 55.942 54.840 0.078 0.000 0.807 182 L CB -0.377 41.722 42.059 0.067 0.000 0.927 182 L HN 0.318 nan 8.230 nan 0.000 0.447 183 T N -1.129 113.456 114.554 0.051 0.000 2.939 183 T HA 0.003 4.354 4.350 0.001 0.000 0.254 183 T C 0.976 175.702 174.700 0.044 0.000 1.041 183 T CA 0.311 62.436 62.100 0.041 0.000 1.142 183 T CB 0.194 69.079 68.868 0.029 0.000 0.874 183 T HN 0.232 nan 8.240 nan 0.000 0.452 184 K N 0.000 120.428 120.400 0.047 0.000 2.780 184 K HA 0.000 4.320 4.320 0.001 0.000 0.191 184 K CA 0.000 56.316 56.287 0.048 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