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 2okl_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLTMKDVIRE GDPILRNVAE EVSLPASEED TTTLKEMIEF VINSQDPEMA DATA SEQUENCE EKYSLRPGIG LAAPQIGVSK KMIAVHVTDA DGTLYSHALF NPKIISHSVE DATA SEQUENCE RTYLQGGEGC LSVDREVPGY VPRYTRITVK ATSINGEEVK LRLKGLPAIV DATA SEQUENCE FQHEIDHLNG VMFYDHINKE NPFAAPDDSK PLER 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.265 176.300 -0.058 0.000 1.140 1 M CA 0.000 55.251 55.300 -0.081 0.000 0.988 1 M CB 0.000 32.492 32.600 -0.180 0.000 1.302 2 L N 1.770 122.976 121.223 -0.028 0.000 2.375 2 L HA 0.841 5.181 4.340 -0.000 0.000 0.271 2 L C 0.366 177.299 176.870 0.105 0.000 1.107 2 L CA -0.179 54.647 54.840 -0.024 0.000 0.806 2 L CB 1.664 43.631 42.059 -0.154 0.000 1.146 2 L HN 0.970 nan 8.230 nan 0.000 0.447 3 T N -1.816 112.783 114.554 0.076 0.000 2.838 3 T HA 0.324 4.674 4.350 -0.000 0.000 0.292 3 T C 0.824 175.621 174.700 0.162 0.000 1.113 3 T CA -0.945 61.274 62.100 0.198 0.000 1.008 3 T CB 1.175 70.125 68.868 0.137 0.000 1.259 3 T HN 0.330 nan 8.240 nan 0.000 0.520 4 M N 0.838 120.567 119.600 0.216 0.000 2.346 4 M HA -0.029 4.451 4.480 -0.000 0.000 0.263 4 M C 2.063 178.399 176.300 0.059 0.000 1.064 4 M CA 1.618 57.009 55.300 0.152 0.000 1.083 4 M CB -1.466 31.224 32.600 0.150 0.000 1.399 4 M HN 0.882 nan 8.290 nan 0.000 0.435 5 K N -0.525 119.905 120.400 0.049 0.000 2.288 5 K HA -0.111 4.209 4.320 -0.000 0.000 0.201 5 K C 0.911 177.505 176.600 -0.010 0.000 1.048 5 K CA 1.225 57.526 56.287 0.022 0.000 0.956 5 K CB -0.244 32.273 32.500 0.028 0.000 0.746 5 K HN 0.276 nan 8.250 nan 0.000 0.461 6 D N 1.416 121.793 120.400 -0.039 0.000 2.317 6 D HA -0.015 4.625 4.640 -0.000 0.000 0.211 6 D C 0.167 176.399 176.300 -0.113 0.000 0.966 6 D CA 0.444 54.395 54.000 -0.082 0.000 0.876 6 D CB 0.267 40.994 40.800 -0.122 0.000 0.927 6 D HN 0.000 nan 8.370 nan 0.000 0.519 7 V N 2.690 122.535 119.914 -0.114 0.000 2.421 7 V HA -0.019 4.101 4.120 -0.000 0.000 0.271 7 V C 0.585 176.647 176.094 -0.054 0.000 1.031 7 V CA -0.361 61.871 62.300 -0.113 0.000 1.032 7 V CB 0.426 32.200 31.823 -0.082 0.000 1.009 7 V HN -0.088 nan 8.190 nan 0.000 0.477 8 I N 7.150 127.684 120.570 -0.059 0.000 2.634 8 I HA 0.286 4.456 4.170 -0.000 0.000 0.284 8 I C 0.686 176.801 176.117 -0.004 0.000 1.124 8 I CA 0.415 61.698 61.300 -0.029 0.000 1.417 8 I CB 0.440 38.419 38.000 -0.035 0.000 1.396 8 I HN 0.505 nan 8.210 nan 0.000 0.571 9 R N 4.285 124.795 120.500 0.018 0.000 2.828 9 R HA 0.345 4.685 4.340 -0.000 0.000 0.264 9 R C -0.406 175.926 176.300 0.052 0.000 1.022 9 R CA -1.021 55.106 56.100 0.045 0.000 1.021 9 R CB 0.491 30.819 30.300 0.047 0.000 1.163 9 R HN 0.722 nan 8.270 nan 0.000 0.494 10 E N -0.280 119.969 120.200 0.081 0.000 2.467 10 E HA 0.166 4.516 4.350 -0.000 0.000 0.264 10 E C 0.294 176.923 176.600 0.049 0.000 1.020 10 E CA 0.667 57.117 56.400 0.083 0.000 0.945 10 E CB 0.224 29.994 29.700 0.116 0.000 0.942 10 E HN 0.726 nan 8.360 nan 0.000 0.449 11 G N 2.548 111.373 108.800 0.041 0.000 2.391 11 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.204 11 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.204 11 G C -0.150 174.762 174.900 0.019 0.000 1.012 11 G CA 0.022 45.136 45.100 0.024 0.000 0.651 11 G HN 0.737 nan 8.290 nan 0.000 0.494 12 D N 1.844 122.256 120.400 0.020 0.000 2.312 12 D HA 0.463 5.103 4.640 -0.000 0.000 0.252 12 D C -0.798 175.510 176.300 0.013 0.000 1.150 12 D CA -1.609 52.398 54.000 0.012 0.000 0.870 12 D CB 1.748 42.553 40.800 0.008 0.000 1.153 12 D HN 0.086 nan 8.370 nan 0.000 0.457 13 P HA -0.064 nan 4.420 nan 0.000 0.219 13 P C 1.646 178.950 177.300 0.006 0.000 1.146 13 P CA 0.465 63.569 63.100 0.007 0.000 0.808 13 P CB 0.247 31.949 31.700 0.003 0.000 0.779 14 I N -0.912 119.660 120.570 0.004 0.000 2.423 14 I HA -0.212 3.958 4.170 -0.000 0.000 0.254 14 I C 1.609 177.732 176.117 0.009 0.000 1.151 14 I CA 1.255 62.557 61.300 0.003 0.000 1.421 14 I CB -0.122 37.875 38.000 -0.005 0.000 1.079 14 I HN -0.115 nan 8.210 nan 0.000 0.431 15 L N 0.268 121.501 121.223 0.016 0.000 2.376 15 L HA -0.074 4.266 4.340 -0.000 0.000 0.219 15 L C 1.853 178.742 176.870 0.031 0.000 1.133 15 L CA 0.439 55.301 54.840 0.037 0.000 0.816 15 L CB -0.472 41.621 42.059 0.055 0.000 0.933 15 L HN 0.185 nan 8.230 nan 0.000 0.449 16 R N -0.657 119.850 120.500 0.012 0.000 2.397 16 R HA 0.217 4.557 4.340 -0.000 0.000 0.241 16 R C -0.061 176.236 176.300 -0.004 0.000 0.914 16 R CA -0.064 56.033 56.100 -0.004 0.000 1.071 16 R CB -0.117 30.179 30.300 -0.007 0.000 1.116 16 R HN 0.272 nan 8.270 nan 0.000 0.524 17 N N 0.081 118.784 118.700 0.004 0.000 2.482 17 N HA 0.201 4.941 4.740 -0.000 0.000 0.279 17 N C -0.492 175.023 175.510 0.009 0.000 1.182 17 N CA -0.462 52.590 53.050 0.004 0.000 0.969 17 N CB 1.862 40.352 38.487 0.005 0.000 1.201 17 N HN -0.290 nan 8.380 nan 0.000 0.523 18 V N 1.231 121.151 119.914 0.009 0.000 2.406 18 V HA 0.343 4.463 4.120 -0.000 0.000 0.272 18 V C 0.646 176.752 176.094 0.020 0.000 1.043 18 V CA -0.897 61.412 62.300 0.015 0.000 0.915 18 V CB 0.636 32.467 31.823 0.013 0.000 0.988 18 V HN 0.758 nan 8.190 nan 0.000 0.466 19 A N 5.307 128.144 122.820 0.028 0.000 2.483 19 A HA 0.336 4.656 4.320 -0.000 0.000 0.238 19 A C 0.590 178.191 177.584 0.030 0.000 1.070 19 A CA -0.350 51.706 52.037 0.031 0.000 0.770 19 A CB 0.127 19.153 19.000 0.043 0.000 1.008 19 A HN 0.922 nan 8.150 nan 0.000 0.497 20 E N 2.217 122.433 120.200 0.026 0.000 2.301 20 E HA 0.225 4.575 4.350 -0.000 0.000 0.275 20 E C -0.149 176.468 176.600 0.028 0.000 1.030 20 E CA -0.617 55.795 56.400 0.021 0.000 0.852 20 E CB 0.948 30.655 29.700 0.012 0.000 1.060 20 E HN 0.702 nan 8.360 nan 0.000 0.401 21 E N 2.205 122.419 120.200 0.024 0.000 2.442 21 E HA 0.023 4.373 4.350 -0.000 0.000 0.262 21 E C -0.726 175.879 176.600 0.009 0.000 1.004 21 E CA -0.345 56.071 56.400 0.026 0.000 0.928 21 E CB 0.913 30.625 29.700 0.019 0.000 0.937 21 E HN 0.343 nan 8.360 nan 0.000 0.446 22 V N 4.207 124.126 119.914 0.008 0.000 2.498 22 V HA 0.061 4.181 4.120 -0.000 0.000 0.279 22 V C 0.198 176.232 176.094 -0.101 0.000 1.048 22 V CA -0.324 61.942 62.300 -0.057 0.000 0.967 22 V CB 1.238 33.007 31.823 -0.091 0.000 0.988 22 V HN 0.767 nan 8.190 nan 0.000 0.473 23 S N 6.535 122.166 115.700 -0.116 0.000 2.548 23 S HA 0.663 5.133 4.470 -0.000 0.000 0.277 23 S C -0.666 173.839 174.600 -0.159 0.000 1.315 23 S CA -0.642 57.495 58.200 -0.104 0.000 1.050 23 S CB 0.513 63.667 63.200 -0.076 0.000 0.918 23 S HN 0.488 nan 8.310 nan 0.000 0.497 24 L N 2.255 123.407 121.223 -0.117 0.000 2.342 24 L HA 0.550 4.890 4.340 -0.000 0.000 0.271 24 L C -2.093 174.734 176.870 -0.071 0.000 1.008 24 L CA -2.272 52.495 54.840 -0.122 0.000 0.818 24 L CB 0.738 42.745 42.059 -0.086 0.000 1.296 24 L HN 0.509 nan 8.230 nan 0.000 0.427 25 P HA 0.196 nan 4.420 nan 0.000 0.266 25 P C -0.538 176.680 177.300 -0.137 0.000 1.195 25 P CA -0.345 62.710 63.100 -0.075 0.000 0.768 25 P CB 0.573 32.252 31.700 -0.036 0.000 0.838 26 A N 2.546 125.236 122.820 -0.217 0.000 2.540 26 A HA 0.356 4.676 4.320 -0.000 0.000 0.239 26 A C 0.867 178.356 177.584 -0.158 0.000 1.061 26 A CA -0.056 51.775 52.037 -0.342 0.000 0.758 26 A CB -0.436 18.206 19.000 -0.597 0.000 0.991 26 A HN 0.658 nan 8.150 nan 0.000 0.502 27 S N 1.819 117.433 115.700 -0.143 0.000 2.608 27 S HA 0.177 4.647 4.470 -0.000 0.000 0.261 27 S C 0.760 175.344 174.600 -0.027 0.000 1.314 27 S CA -0.169 57.991 58.200 -0.067 0.000 0.992 27 S CB 0.655 63.820 63.200 -0.058 0.000 0.935 27 S HN 0.674 nan 8.310 nan 0.000 0.564 28 E N 0.716 120.913 120.200 -0.005 0.000 2.153 28 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 28 E C 1.872 178.487 176.600 0.026 0.000 0.988 28 E CA 1.293 57.703 56.400 0.016 0.000 0.811 28 E CB -0.346 29.361 29.700 0.012 0.000 0.746 28 E HN 0.921 nan 8.360 nan 0.000 0.466 29 E N 0.761 120.969 120.200 0.013 0.000 2.047 29 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 29 E C 1.226 177.851 176.600 0.043 0.000 0.987 29 E CA 1.267 57.678 56.400 0.019 0.000 0.799 29 E CB 0.144 29.847 29.700 0.006 0.000 0.752 29 E HN 0.052 nan 8.360 nan 0.000 0.449 30 D N -0.226 120.197 120.400 0.038 0.000 2.144 30 D HA -0.093 4.547 4.640 -0.000 0.000 0.200 30 D C 1.891 178.350 176.300 0.265 0.000 0.978 30 D CA 1.341 55.402 54.000 0.101 0.000 0.833 30 D CB -0.406 40.373 40.800 -0.034 0.000 0.961 30 D HN 0.175 nan 8.370 nan 0.000 0.470 31 T N -0.015 114.674 114.554 0.226 0.000 2.777 31 T HA -0.101 4.249 4.350 -0.000 0.000 0.266 31 T C 1.994 176.792 174.700 0.163 0.000 1.040 31 T CA 1.531 63.817 62.100 0.310 0.000 1.141 31 T CB -0.437 68.547 68.868 0.194 0.000 0.868 31 T HN 0.133 nan 8.240 nan 0.000 0.444 32 T N 1.763 116.376 114.554 0.099 0.000 2.746 32 T HA -0.108 4.242 4.350 -0.000 0.000 0.267 32 T C 2.283 177.009 174.700 0.043 0.000 1.039 32 T CA 1.575 63.707 62.100 0.054 0.000 1.142 32 T CB -0.644 68.245 68.868 0.034 0.000 0.866 32 T HN 0.388 nan 8.240 nan 0.000 0.444 33 T N 2.257 116.846 114.554 0.058 0.000 2.708 33 T HA -0.047 4.303 4.350 -0.000 0.000 0.266 33 T C 1.855 176.568 174.700 0.021 0.000 1.037 33 T CA 0.868 62.989 62.100 0.036 0.000 1.146 33 T CB -0.436 68.464 68.868 0.052 0.000 0.865 33 T HN 0.106 nan 8.240 nan 0.000 0.435 34 L N 1.388 122.638 121.223 0.045 0.000 2.093 34 L HA 0.079 4.419 4.340 -0.000 0.000 0.208 34 L C 2.310 179.146 176.870 -0.056 0.000 1.085 34 L CA 1.780 56.589 54.840 -0.051 0.000 0.755 34 L CB -0.562 41.367 42.059 -0.216 0.000 0.904 34 L HN 0.111 nan 8.230 nan 0.000 0.435 35 K N -0.370 120.019 120.400 -0.019 0.000 2.057 35 K HA -0.200 4.120 4.320 -0.000 0.000 0.207 35 K C 1.846 178.434 176.600 -0.019 0.000 1.049 35 K CA 1.840 58.115 56.287 -0.020 0.000 0.931 35 K CB -0.136 32.365 32.500 0.001 0.000 0.714 35 K HN 0.491 nan 8.250 nan 0.000 0.440 36 E N 0.235 120.426 120.200 -0.014 0.000 2.150 36 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 36 E C 2.105 178.708 176.600 0.004 0.000 0.985 36 E CA 1.231 57.623 56.400 -0.013 0.000 0.814 36 E CB -0.079 29.606 29.700 -0.025 0.000 0.752 36 E HN 0.389 nan 8.360 nan 0.000 0.466 37 M N 0.213 119.803 119.600 -0.017 0.000 2.067 37 M HA -0.155 4.325 4.480 -0.000 0.000 0.260 37 M C 2.453 178.783 176.300 0.050 0.000 1.069 37 M CA 1.125 56.420 55.300 -0.008 0.000 1.117 37 M CB -0.200 32.373 32.600 -0.046 0.000 1.334 37 M HN 0.116 nan 8.290 nan 0.000 0.407 38 I N 0.647 121.216 120.570 -0.002 0.000 2.394 38 I HA -0.236 3.934 4.170 -0.000 0.000 0.251 38 I C 2.282 178.371 176.117 -0.046 0.000 1.136 38 I CA 1.594 62.881 61.300 -0.022 0.000 1.425 38 I CB -0.433 37.539 38.000 -0.046 0.000 1.079 38 I HN 0.361 nan 8.210 nan 0.000 0.425 39 E N -0.170 120.014 120.200 -0.027 0.000 2.077 39 E HA -0.316 4.034 4.350 -0.000 0.000 0.193 39 E C 2.272 178.849 176.600 -0.037 0.000 0.989 39 E CA 1.486 57.855 56.400 -0.052 0.000 0.800 39 E CB -0.512 29.165 29.700 -0.039 0.000 0.746 39 E HN 0.511 nan 8.360 nan 0.000 0.452 40 F N 1.153 121.033 119.950 -0.117 0.000 2.075 40 F HA -0.207 4.320 4.527 -0.000 0.000 0.297 40 F C 2.064 177.809 175.800 -0.092 0.000 1.113 40 F CA 1.673 59.611 58.000 -0.103 0.000 1.218 40 F CB -0.384 38.566 39.000 -0.084 0.000 0.984 40 F HN -0.100 nan 8.300 nan 0.000 0.472 41 V N 1.100 121.027 119.914 0.022 0.000 2.343 41 V HA -0.324 3.796 4.120 -0.000 0.000 0.247 41 V C 2.451 178.413 176.094 -0.220 0.000 1.051 41 V CA 2.190 64.438 62.300 -0.087 0.000 1.036 41 V CB -0.717 31.131 31.823 0.042 0.000 0.654 41 V HN 0.413 nan 8.190 nan 0.000 0.451 42 I N 0.429 120.818 120.570 -0.301 0.000 2.179 42 I HA -0.206 3.964 4.170 -0.000 0.000 0.242 42 I C 2.378 178.351 176.117 -0.241 0.000 1.088 42 I CA 1.453 62.502 61.300 -0.418 0.000 1.357 42 I CB -0.542 37.164 38.000 -0.491 0.000 1.051 42 I HN 0.342 nan 8.210 nan 0.000 0.409 43 N N 0.713 119.279 118.700 -0.223 0.000 2.223 43 N HA -0.152 4.588 4.740 -0.000 0.000 0.185 43 N C 2.011 177.402 175.510 -0.198 0.000 1.016 43 N CA 1.729 54.675 53.050 -0.173 0.000 0.863 43 N CB -0.393 37.994 38.487 -0.166 0.000 0.983 43 N HN 0.397 nan 8.380 nan 0.000 0.429 44 S N 0.045 115.548 115.700 -0.328 0.000 2.474 44 S HA -0.071 4.399 4.470 -0.000 0.000 0.235 44 S C 1.502 176.010 174.600 -0.153 0.000 0.997 44 S CA 0.748 58.764 58.200 -0.308 0.000 0.949 44 S CB -0.128 62.788 63.200 -0.473 0.000 0.766 44 S HN 0.342 nan 8.310 nan 0.000 0.517 45 Q N 0.488 120.221 119.800 -0.111 0.000 2.319 45 Q HA 0.237 4.577 4.340 -0.000 0.000 0.202 45 Q C -0.577 175.407 176.000 -0.026 0.000 0.896 45 Q CA 0.083 55.862 55.803 -0.040 0.000 0.942 45 Q CB 0.224 28.975 28.738 0.021 0.000 1.083 45 Q HN 0.594 nan 8.270 nan 0.000 0.510 46 D N 0.435 120.809 120.400 -0.043 0.000 2.373 46 D HA 0.136 4.776 4.640 -0.000 0.000 0.227 46 D C -1.936 174.353 176.300 -0.018 0.000 1.091 46 D CA -2.289 51.697 54.000 -0.023 0.000 0.840 46 D CB 1.505 42.291 40.800 -0.024 0.000 1.060 46 D HN -0.223 nan 8.370 nan 0.000 0.502 47 P HA -0.247 nan 4.420 nan 0.000 0.217 47 P C 1.005 178.298 177.300 -0.013 0.000 1.158 47 P CA 1.220 64.312 63.100 -0.013 0.000 0.887 47 P CB 0.234 31.928 31.700 -0.010 0.000 0.792 48 E N -1.290 118.905 120.200 -0.009 0.000 2.031 48 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 48 E C 1.841 178.438 176.600 -0.005 0.000 0.994 48 E CA 1.470 57.863 56.400 -0.011 0.000 0.800 48 E CB -0.304 29.393 29.700 -0.005 0.000 0.752 48 E HN 0.007 nan 8.360 nan 0.000 0.447 49 M N 0.195 119.813 119.600 0.030 0.000 2.200 49 M HA -0.023 4.457 4.480 -0.000 0.000 0.265 49 M C 2.424 178.791 176.300 0.110 0.000 1.066 49 M CA 1.293 56.662 55.300 0.114 0.000 1.127 49 M CB -1.060 31.612 32.600 0.120 0.000 1.379 49 M HN 0.223 nan 8.290 nan 0.000 0.420 50 A N 0.077 122.911 122.820 0.024 0.000 1.902 50 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 50 A C 2.175 179.762 177.584 0.005 0.000 1.181 50 A CA 2.028 54.065 52.037 -0.001 0.000 0.623 50 A CB -0.741 18.238 19.000 -0.035 0.000 0.818 50 A HN 0.596 nan 8.150 nan 0.000 0.443 51 E N -0.209 119.981 120.200 -0.016 0.000 2.028 51 E HA -0.226 4.124 4.350 -0.000 0.000 0.191 51 E C 2.108 178.662 176.600 -0.077 0.000 0.988 51 E CA 1.408 57.786 56.400 -0.036 0.000 0.799 51 E CB -0.178 29.498 29.700 -0.040 0.000 0.755 51 E HN 0.590 nan 8.360 nan 0.000 0.447 52 K N -0.494 119.821 120.400 -0.142 0.000 2.032 52 K HA -0.188 4.132 4.320 -0.000 0.000 0.209 52 K C 1.200 177.532 176.600 -0.446 0.000 1.048 52 K CA 1.768 57.847 56.287 -0.346 0.000 0.927 52 K CB -0.130 32.049 32.500 -0.534 0.000 0.712 52 K HN 0.253 nan 8.250 nan 0.000 0.441 53 Y N 0.265 120.558 120.300 -0.011 0.000 2.524 53 Y HA 0.241 4.791 4.550 -0.000 0.000 0.266 53 Y C 0.173 176.077 175.900 0.008 0.000 1.180 53 Y CA -0.302 57.800 58.100 0.003 0.000 1.244 53 Y CB 0.678 39.143 38.460 0.009 0.000 1.125 53 Y HN -0.095 nan 8.280 nan 0.000 0.524 54 S N 1.366 117.113 115.700 0.077 0.000 3.524 54 S HA -0.185 4.285 4.470 -0.000 0.000 0.377 54 S C -0.285 174.358 174.600 0.070 0.000 0.949 54 S CA 0.230 58.463 58.200 0.055 0.000 1.264 54 S CB -1.812 61.418 63.200 0.050 0.000 0.918 54 S HN 0.352 nan 8.310 nan 0.000 0.517 55 L N 0.983 122.230 121.223 0.040 0.000 2.307 55 L HA 0.474 4.814 4.340 -0.000 0.000 0.282 55 L C 0.889 177.735 176.870 -0.040 0.000 1.051 55 L CA -0.545 54.283 54.840 -0.020 0.000 0.804 55 L CB 0.884 42.833 42.059 -0.183 0.000 1.197 55 L HN 0.278 nan 8.230 nan 0.000 0.431 56 R N 4.070 124.569 120.500 -0.003 0.000 2.267 56 R HA 0.293 4.633 4.340 -0.000 0.000 0.319 56 R C -2.358 173.915 176.300 -0.045 0.000 1.067 56 R CA -1.448 54.655 56.100 0.005 0.000 0.936 56 R CB 0.770 31.105 30.300 0.057 0.000 1.006 56 R HN 0.283 nan 8.270 nan 0.000 0.452 57 P HA 0.091 nan 4.420 nan 0.000 0.264 57 P C -0.771 176.508 177.300 -0.035 0.000 1.193 57 P CA 0.171 63.234 63.100 -0.061 0.000 0.763 57 P CB 1.180 32.858 31.700 -0.035 0.000 0.810 58 G N 1.654 110.429 108.800 -0.042 0.000 2.684 58 G HA2 0.526 4.486 3.960 -0.000 0.000 0.290 58 G HA3 0.526 4.486 3.960 -0.000 0.000 0.290 58 G C -0.162 174.739 174.900 0.001 0.000 1.425 58 G CA -0.846 44.249 45.100 -0.008 0.000 0.822 58 G HN 0.514 nan 8.290 nan 0.000 0.482 59 I N -2.173 118.395 120.570 -0.003 0.000 4.009 59 I HA 0.621 4.791 4.170 -0.000 0.000 0.331 59 I C 0.439 176.568 176.117 0.020 0.000 1.462 59 I CA -0.308 61.004 61.300 0.020 0.000 1.117 59 I CB 0.683 38.682 38.000 -0.001 0.000 1.091 59 I HN 0.740 nan 8.210 nan 0.000 0.410 60 G N 1.415 110.226 108.800 0.018 0.000 2.547 60 G HA2 0.602 4.562 3.960 -0.000 0.000 0.291 60 G HA3 0.602 4.562 3.960 -0.000 0.000 0.291 60 G C -2.374 172.562 174.900 0.060 0.000 1.471 60 G CA -0.576 44.532 45.100 0.013 0.000 0.798 60 G HN 0.079 nan 8.290 nan 0.000 0.504 61 L N -0.118 121.133 121.223 0.046 0.000 2.556 61 L HA 0.878 5.218 4.340 -0.000 0.000 0.257 61 L C -0.655 176.212 176.870 -0.004 0.000 0.955 61 L CA -0.282 54.577 54.840 0.031 0.000 0.850 61 L CB 2.019 44.099 42.059 0.036 0.000 1.398 61 L HN 1.551 nan 8.230 nan 0.000 0.412 62 A N 2.534 125.327 122.820 -0.046 0.000 2.365 62 A HA 0.796 5.116 4.320 -0.000 0.000 0.318 62 A C 0.842 178.377 177.584 -0.081 0.000 1.091 62 A CA -0.042 51.975 52.037 -0.034 0.000 0.763 62 A CB 1.502 20.523 19.000 0.034 0.000 1.248 62 A HN 1.400 nan 8.150 nan 0.000 0.442 63 A N 2.586 125.382 122.820 -0.040 0.000 1.927 63 A HA -0.089 4.231 4.320 -0.000 0.000 0.220 63 A C -0.407 177.141 177.584 -0.060 0.000 1.185 63 A CA 2.516 54.529 52.037 -0.041 0.000 0.639 63 A CB -1.677 17.327 19.000 0.006 0.000 0.820 63 A HN 0.596 nan 8.150 nan 0.000 0.451 64 P HA -0.176 nan 4.420 nan 0.000 0.218 64 P C 1.289 178.528 177.300 -0.101 0.000 1.148 64 P CA 1.472 64.539 63.100 -0.055 0.000 0.822 64 P CB -0.145 31.541 31.700 -0.023 0.000 0.784 65 Q N -0.717 118.978 119.800 -0.175 0.000 2.364 65 Q HA -0.071 4.269 4.340 -0.000 0.000 0.209 65 Q C 1.481 177.388 176.000 -0.155 0.000 0.977 65 Q CA 0.826 56.514 55.803 -0.193 0.000 0.885 65 Q CB -0.436 28.140 28.738 -0.270 0.000 0.941 65 Q HN 0.441 nan 8.270 nan 0.000 0.464 66 I N -5.281 115.201 120.570 -0.146 0.000 3.877 66 I HA 0.489 4.659 4.170 -0.000 0.000 0.332 66 I C 0.739 176.801 176.117 -0.091 0.000 1.525 66 I CA 0.068 61.282 61.300 -0.144 0.000 1.146 66 I CB 0.413 38.303 38.000 -0.183 0.000 1.137 66 I HN 0.070 nan 8.210 nan 0.000 0.424 67 G N 1.320 110.078 108.800 -0.069 0.000 2.159 67 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.256 67 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.256 67 G C 0.046 174.926 174.900 -0.032 0.000 0.977 67 G CA 0.122 45.195 45.100 -0.044 0.000 0.652 67 G HN 0.343 nan 8.290 nan 0.000 0.531 68 V N 1.261 121.155 119.914 -0.033 0.000 2.334 68 V HA 0.619 4.739 4.120 -0.000 0.000 0.281 68 V C 0.871 176.962 176.094 -0.005 0.000 1.016 68 V CA 0.325 62.616 62.300 -0.015 0.000 0.832 68 V CB 1.609 33.426 31.823 -0.009 0.000 0.999 68 V HN 0.363 nan 8.190 nan 0.000 0.439 69 S N 6.041 121.741 115.700 0.001 0.000 4.183 69 S HA 0.327 4.797 4.470 -0.000 0.000 0.195 69 S C 0.019 174.630 174.600 0.019 0.000 1.421 69 S CA -0.242 57.963 58.200 0.009 0.000 0.920 69 S CB -0.782 62.422 63.200 0.006 0.000 1.525 69 S HN 0.717 nan 8.310 nan 0.000 0.447 70 K N 1.396 121.814 120.400 0.030 0.000 2.477 70 K HA 0.324 4.644 4.320 -0.000 0.000 0.255 70 K C -0.786 175.855 176.600 0.069 0.000 0.952 70 K CA -0.937 55.379 56.287 0.048 0.000 0.826 70 K CB 1.600 34.133 32.500 0.054 0.000 1.331 70 K HN 0.128 nan 8.250 nan 0.000 0.437 71 K N 2.805 123.257 120.400 0.086 0.000 2.095 71 K HA 0.174 4.494 4.320 -0.000 0.000 0.258 71 K C -0.480 176.209 176.600 0.148 0.000 1.120 71 K CA 0.529 56.878 56.287 0.104 0.000 1.026 71 K CB -0.125 32.435 32.500 0.099 0.000 1.256 71 K HN 0.318 nan 8.250 nan 0.000 0.360 72 M N 3.702 123.367 119.600 0.109 0.000 2.386 72 M HA 0.516 4.996 4.480 -0.000 0.000 0.293 72 M C -0.719 175.588 176.300 0.012 0.000 1.120 72 M CA -0.903 54.443 55.300 0.076 0.000 0.909 72 M CB 2.166 34.821 32.600 0.091 0.000 1.661 72 M HN 0.389 nan 8.290 nan 0.000 0.452 73 I N -0.514 120.034 120.570 -0.036 0.000 2.894 73 I HA 1.034 5.204 4.170 -0.000 0.000 0.302 73 I C -1.482 174.580 176.117 -0.092 0.000 1.188 73 I CA -0.848 60.420 61.300 -0.054 0.000 1.014 73 I CB 2.370 40.332 38.000 -0.062 0.000 1.242 73 I HN 0.721 nan 8.210 nan 0.000 0.430 74 A N 4.466 127.239 122.820 -0.078 0.000 2.356 74 A HA 0.859 5.179 4.320 -0.000 0.000 0.310 74 A C -1.170 176.372 177.584 -0.070 0.000 1.075 74 A CA -0.631 51.371 52.037 -0.057 0.000 0.746 74 A CB 1.771 20.760 19.000 -0.018 0.000 1.221 74 A HN 0.593 nan 8.150 nan 0.000 0.443 75 V N 2.164 122.043 119.914 -0.059 0.000 2.709 75 V HA 0.513 4.633 4.120 -0.000 0.000 0.308 75 V C -1.052 175.120 176.094 0.130 0.000 1.062 75 V CA -0.386 61.880 62.300 -0.057 0.000 0.901 75 V CB 1.968 33.592 31.823 -0.332 0.000 1.003 75 V HN 1.021 nan 8.190 nan 0.000 0.425 76 H N 2.570 121.650 119.070 0.016 0.000 2.852 76 H HA 0.675 5.231 4.556 -0.000 0.000 0.274 76 H C -1.491 173.870 175.328 0.054 0.000 1.321 76 H CA -0.109 55.960 56.048 0.036 0.000 1.582 76 H CB 1.383 31.145 29.762 0.000 0.000 1.699 76 H HN 0.505 nan 8.280 nan 0.000 0.546 77 V N 3.646 123.558 119.914 -0.004 0.000 2.876 77 V HA 0.653 4.773 4.120 -0.000 0.000 0.312 77 V C -0.749 175.379 176.094 0.056 0.000 1.085 77 V CA -0.307 62.004 62.300 0.019 0.000 0.945 77 V CB 2.434 34.285 31.823 0.047 0.000 1.017 77 V HN 0.726 nan 8.190 nan 0.000 0.428 78 T N 5.148 119.722 114.554 0.034 0.000 2.779 78 T HA 0.448 4.798 4.350 -0.000 0.000 0.280 78 T C -0.657 174.094 174.700 0.085 0.000 0.987 78 T CA -0.411 61.732 62.100 0.072 0.000 0.966 78 T CB 1.030 69.903 68.868 0.008 0.000 0.933 78 T HN 0.974 nan 8.240 nan 0.000 0.442 79 D N 2.280 122.774 120.400 0.157 0.000 2.414 79 D HA 0.348 4.988 4.640 -0.000 0.000 0.259 79 D C 1.515 177.847 176.300 0.053 0.000 1.269 79 D CA -0.644 53.405 54.000 0.081 0.000 1.028 79 D CB 0.285 41.153 40.800 0.114 0.000 1.093 79 D HN 0.399 nan 8.370 nan 0.000 0.545 80 A N -0.297 122.538 122.820 0.025 0.000 2.024 80 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 80 A C 1.451 179.047 177.584 0.021 0.000 1.164 80 A CA 1.489 53.534 52.037 0.013 0.000 0.643 80 A CB -0.558 18.440 19.000 -0.002 0.000 0.806 80 A HN 0.578 nan 8.150 nan 0.000 0.451 81 D N -1.424 118.999 120.400 0.038 0.000 2.340 81 D HA 0.229 4.869 4.640 -0.000 0.000 0.220 81 D C 1.347 177.663 176.300 0.028 0.000 1.039 81 D CA 1.019 55.038 54.000 0.032 0.000 0.866 81 D CB 0.145 40.969 40.800 0.040 0.000 0.913 81 D HN 0.600 nan 8.370 nan 0.000 0.523 82 G N 1.042 109.864 108.800 0.035 0.000 2.157 82 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.248 82 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.248 82 G C 0.492 175.400 174.900 0.012 0.000 0.979 82 G CA 0.215 45.327 45.100 0.020 0.000 0.650 82 G HN 0.276 nan 8.290 nan 0.000 0.529 83 T N 1.022 115.600 114.554 0.039 0.000 2.832 83 T HA 0.513 4.863 4.350 -0.000 0.000 0.296 83 T C 0.201 174.880 174.700 -0.035 0.000 0.968 83 T CA -0.082 62.001 62.100 -0.028 0.000 1.107 83 T CB 1.797 70.644 68.868 -0.036 0.000 0.916 83 T HN 0.618 nan 8.240 nan 0.000 0.517 84 L N 4.476 125.598 121.223 -0.168 0.000 2.292 84 L HA 0.463 4.803 4.340 -0.000 0.000 0.284 84 L C -1.497 175.181 176.870 -0.319 0.000 1.065 84 L CA -0.423 54.316 54.840 -0.167 0.000 0.806 84 L CB 0.247 42.190 42.059 -0.193 0.000 1.175 84 L HN 0.559 nan 8.230 nan 0.000 0.431 85 Y N 3.630 123.882 120.300 -0.081 0.000 2.447 85 Y HA 0.496 5.045 4.550 -0.000 0.000 0.325 85 Y C 0.116 175.992 175.900 -0.041 0.000 0.976 85 Y CA -0.377 57.746 58.100 0.039 0.000 1.280 85 Y CB 1.659 40.245 38.460 0.212 0.000 1.104 85 Y HN 0.619 nan 8.280 nan 0.000 0.486 86 S N 4.443 120.042 115.700 -0.167 0.000 2.596 86 S HA 0.580 5.050 4.470 -0.000 0.000 0.318 86 S C -1.267 173.074 174.600 -0.431 0.000 1.097 86 S CA -0.438 57.703 58.200 -0.098 0.000 1.080 86 S CB 0.147 63.382 63.200 0.058 0.000 0.991 86 S HN 0.651 nan 8.310 nan 0.000 0.471 87 H N 1.648 120.803 119.070 0.142 0.000 2.930 87 H HA 0.595 5.151 4.556 -0.000 0.000 0.371 87 H C -0.863 174.466 175.328 0.002 0.000 1.169 87 H CA -0.751 55.357 56.048 0.099 0.000 1.157 87 H CB 1.944 31.833 29.762 0.213 0.000 1.789 87 H HN 0.657 nan 8.280 nan 0.000 0.547 88 A N 3.959 126.824 122.820 0.074 0.000 2.363 88 A HA 0.589 4.909 4.320 -0.000 0.000 0.296 88 A C -0.928 176.569 177.584 -0.145 0.000 1.237 88 A CA -0.522 51.472 52.037 -0.071 0.000 0.773 88 A CB 0.297 19.232 19.000 -0.108 0.000 1.153 88 A HN 0.460 nan 8.150 nan 0.000 0.473 89 L N 1.558 122.683 121.223 -0.164 0.000 2.354 89 L HA 0.659 4.999 4.340 -0.000 0.000 0.269 89 L C -0.940 175.805 176.870 -0.208 0.000 1.005 89 L CA -0.578 54.171 54.840 -0.153 0.000 0.819 89 L CB 2.127 44.206 42.059 0.033 0.000 1.311 89 L HN 0.645 nan 8.230 nan 0.000 0.423 90 F N 1.118 121.105 119.950 0.062 0.000 2.421 90 F HA 0.347 4.874 4.527 -0.000 0.000 0.337 90 F C 0.605 176.436 175.800 0.051 0.000 1.105 90 F CA -0.683 57.345 58.000 0.047 0.000 1.049 90 F CB 1.262 40.285 39.000 0.039 0.000 1.139 90 F HN 0.565 nan 8.300 nan 0.000 0.479 91 N N 1.241 120.090 118.700 0.249 0.000 2.714 91 N HA -0.146 4.594 4.740 -0.000 0.000 0.252 91 N C -2.660 172.928 175.510 0.130 0.000 1.014 91 N CA 0.172 53.315 53.050 0.155 0.000 0.735 91 N CB -1.513 37.050 38.487 0.127 0.000 0.924 91 N HN 0.266 nan 8.380 nan 0.000 0.540 92 P HA 0.198 nan 4.420 nan 0.000 0.271 92 P C -0.107 177.262 177.300 0.116 0.000 1.218 92 P CA 0.379 63.558 63.100 0.132 0.000 0.780 92 P CB 1.204 32.997 31.700 0.155 0.000 0.901 93 K N 2.775 123.238 120.400 0.106 0.000 2.543 93 K HA 0.409 4.729 4.320 -0.000 0.000 0.255 93 K C -0.906 175.742 176.600 0.079 0.000 0.934 93 K CA -0.782 55.558 56.287 0.089 0.000 0.810 93 K CB 1.775 34.317 32.500 0.069 0.000 1.315 93 K HN 0.344 nan 8.250 nan 0.000 0.433 94 I N 6.573 127.195 120.570 0.086 0.000 2.396 94 I HA 0.129 4.299 4.170 -0.000 0.000 0.289 94 I C 1.277 177.429 176.117 0.058 0.000 1.056 94 I CA -0.103 61.244 61.300 0.078 0.000 1.365 94 I CB 0.748 38.816 38.000 0.114 0.000 1.407 94 I HN 0.644 nan 8.210 nan 0.000 0.509 95 I N 1.737 122.321 120.570 0.024 0.000 4.070 95 I HA 0.320 4.490 4.170 -0.000 0.000 0.328 95 I C 0.576 176.665 176.117 -0.046 0.000 1.298 95 I CA 0.130 61.428 61.300 -0.003 0.000 1.173 95 I CB 0.667 38.662 38.000 -0.009 0.000 1.051 95 I HN 0.441 nan 8.210 nan 0.000 0.409 96 S N 0.263 115.931 115.700 -0.054 0.000 2.537 96 S HA 0.643 5.113 4.470 -0.000 0.000 0.271 96 S C -1.330 173.207 174.600 -0.106 0.000 1.148 96 S CA -0.502 57.612 58.200 -0.143 0.000 0.868 96 S CB 1.123 64.255 63.200 -0.114 0.000 1.115 96 S HN 0.714 nan 8.310 nan 0.000 0.461 97 H N -0.817 118.137 119.070 -0.193 0.000 3.003 97 H HA 0.703 5.259 4.556 -0.000 0.000 0.327 97 H C -0.469 174.714 175.328 -0.241 0.000 1.353 97 H CA -0.486 55.413 56.048 -0.249 0.000 1.142 97 H CB 0.347 29.830 29.762 -0.465 0.000 1.864 97 H HN 0.561 nan 8.280 nan 0.000 0.529 98 S N -0.086 115.646 115.700 0.054 0.000 2.614 98 S HA 0.233 4.703 4.470 -0.000 0.000 0.265 98 S C 0.790 175.478 174.600 0.147 0.000 1.303 98 S CA -0.153 58.085 58.200 0.063 0.000 1.000 98 S CB 1.226 64.483 63.200 0.095 0.000 0.935 98 S HN 0.511 nan 8.310 nan 0.000 0.551 99 V N 1.113 121.091 119.914 0.106 0.000 2.379 99 V HA -0.015 4.105 4.120 -0.000 0.000 0.243 99 V C 1.373 177.592 176.094 0.209 0.000 1.035 99 V CA 1.623 64.011 62.300 0.146 0.000 1.035 99 V CB -1.160 30.709 31.823 0.076 0.000 0.673 99 V HN 0.997 nan 8.190 nan 0.000 0.457 100 E N 1.267 121.556 120.200 0.149 0.000 2.392 100 E HA 0.339 4.689 4.350 -0.000 0.000 0.259 100 E C -0.312 176.383 176.600 0.159 0.000 1.108 100 E CA -0.420 56.057 56.400 0.128 0.000 0.916 100 E CB 0.747 30.491 29.700 0.074 0.000 0.989 100 E HN 0.363 nan 8.360 nan 0.000 0.432 101 R N 0.153 120.712 120.500 0.098 0.000 2.919 101 R HA 0.560 4.900 4.340 -0.000 0.000 0.260 101 R C -0.604 175.724 176.300 0.047 0.000 1.067 101 R CA -0.785 55.346 56.100 0.052 0.000 1.003 101 R CB 2.318 32.604 30.300 -0.024 0.000 1.192 101 R HN 0.659 nan 8.270 nan 0.000 0.488 102 T N 0.011 114.581 114.554 0.026 0.000 2.812 102 T HA 0.700 5.050 4.350 -0.000 0.000 0.294 102 T C -2.025 172.697 174.700 0.037 0.000 1.159 102 T CA -0.643 61.424 62.100 -0.056 0.000 1.008 102 T CB 1.246 70.044 68.868 -0.115 0.000 1.289 102 T HN 0.564 nan 8.240 nan 0.000 0.514 103 Y N -0.585 119.650 120.300 -0.108 0.000 2.662 103 Y HA 0.648 5.198 4.550 -0.000 0.000 0.334 103 Y C -1.973 173.877 175.900 -0.085 0.000 1.185 103 Y CA -1.504 56.539 58.100 -0.095 0.000 1.074 103 Y CB 0.420 38.814 38.460 -0.110 0.000 1.330 103 Y HN 0.566 nan 8.280 nan 0.000 0.458 104 L N 3.139 124.429 121.223 0.111 0.000 2.360 104 L HA 0.275 4.614 4.340 -0.000 0.000 0.276 104 L C 1.217 178.230 176.870 0.238 0.000 1.121 104 L CA 0.115 55.002 54.840 0.077 0.000 0.845 104 L CB 1.233 43.339 42.059 0.079 0.000 1.143 104 L HN 0.835 nan 8.230 nan 0.000 0.452 105 Q N 2.360 122.255 119.800 0.158 0.000 2.291 105 Q HA -0.079 4.261 4.340 -0.000 0.000 0.205 105 Q C 1.725 177.969 176.000 0.406 0.000 0.970 105 Q CA 1.066 57.070 55.803 0.335 0.000 0.876 105 Q CB 0.077 28.928 28.738 0.188 0.000 0.935 105 Q HN 0.990 nan 8.270 nan 0.000 0.455 106 G N -0.216 108.733 108.800 0.249 0.000 2.985 106 G HA2 0.339 4.299 3.960 -0.000 0.000 0.209 106 G HA3 0.339 4.299 3.960 -0.000 0.000 0.209 106 G C 0.595 175.627 174.900 0.220 0.000 1.165 106 G CA 0.240 45.467 45.100 0.211 0.000 0.776 106 G HN 0.477 nan 8.290 nan 0.000 0.541 107 G N -0.267 108.695 108.800 0.269 0.000 2.642 107 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.231 107 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.231 107 G C -0.565 174.379 174.900 0.074 0.000 1.338 107 G CA -0.201 45.024 45.100 0.209 0.000 0.883 107 G HN 0.506 nan 8.290 nan 0.000 0.570 108 E N -1.061 119.113 120.200 -0.043 0.000 2.369 108 E HA 0.619 4.969 4.350 -0.000 0.000 0.270 108 E C 0.185 176.428 176.600 -0.595 0.000 0.909 108 E CA -0.439 55.788 56.400 -0.290 0.000 0.775 108 E CB 2.068 31.566 29.700 -0.336 0.000 1.270 108 E HN 1.009 nan 8.360 nan 0.000 0.445 109 G N -0.130 108.367 108.800 -0.505 0.000 2.569 109 G HA2 0.560 4.520 3.960 -0.000 0.000 0.300 109 G HA3 0.560 4.520 3.960 -0.000 0.000 0.300 109 G C -1.479 173.264 174.900 -0.263 0.000 1.269 109 G CA -0.425 44.458 45.100 -0.362 0.000 0.959 109 G HN 0.529 nan 8.290 nan 0.000 0.478 110 C N 1.938 121.277 119.300 0.066 0.000 2.609 110 C HA 0.500 4.960 4.460 -0.000 0.000 0.313 110 C C 1.236 176.373 174.990 0.245 0.000 1.175 110 C CA -0.646 58.547 59.018 0.293 0.000 1.434 110 C CB 0.720 28.848 27.740 0.646 0.000 2.005 110 C HN 0.638 nan 8.230 nan 0.000 0.471 111 L N 3.737 125.082 121.223 0.203 0.000 2.353 111 L HA 0.013 4.353 4.340 -0.000 0.000 0.220 111 L C 2.331 179.287 176.870 0.144 0.000 1.133 111 L CA 1.673 56.605 54.840 0.155 0.000 0.798 111 L CB -0.407 41.738 42.059 0.144 0.000 0.922 111 L HN 0.822 nan 8.230 nan 0.000 0.445 112 S N -2.031 113.779 115.700 0.183 0.000 2.535 112 S HA 0.179 4.649 4.470 -0.000 0.000 0.214 112 S C 0.535 175.247 174.600 0.188 0.000 0.980 112 S CA -0.130 58.160 58.200 0.151 0.000 0.907 112 S CB 0.487 63.769 63.200 0.136 0.000 0.790 112 S HN 0.036 nan 8.310 nan 0.000 0.510 113 V N 3.139 123.202 119.914 0.249 0.000 2.304 113 V HA 0.276 4.396 4.120 -0.000 0.000 0.278 113 V C -0.540 175.665 176.094 0.185 0.000 1.018 113 V CA -0.720 61.727 62.300 0.245 0.000 0.814 113 V CB 1.335 33.401 31.823 0.405 0.000 1.021 113 V HN 0.228 nan 8.190 nan 0.000 0.440 114 D N 6.507 126.980 120.400 0.121 0.000 3.134 114 D HA 0.214 4.854 4.640 -0.000 0.000 0.248 114 D C 0.449 176.795 176.300 0.077 0.000 1.273 114 D CA 0.061 54.117 54.000 0.093 0.000 0.904 114 D CB 0.348 41.190 40.800 0.070 0.000 1.089 114 D HN 0.686 nan 8.370 nan 0.000 0.478 115 R N -0.748 119.809 120.500 0.095 0.000 2.633 115 R HA 0.255 4.595 4.340 -0.000 0.000 0.255 115 R C -1.057 175.307 176.300 0.106 0.000 1.106 115 R CA -0.853 55.289 56.100 0.071 0.000 0.959 115 R CB 1.484 31.801 30.300 0.028 0.000 1.259 115 R HN -0.116 nan 8.270 nan 0.000 0.453 116 E N 2.289 122.542 120.200 0.089 0.000 2.316 116 E HA 0.235 4.585 4.350 -0.000 0.000 0.275 116 E C -1.198 175.467 176.600 0.109 0.000 1.029 116 E CA -0.565 55.904 56.400 0.115 0.000 0.871 116 E CB 1.605 31.359 29.700 0.089 0.000 1.022 116 E HN 0.422 nan 8.360 nan 0.000 0.418 117 V N 7.432 127.452 119.914 0.177 0.000 2.439 117 V HA 0.376 4.496 4.120 -0.000 0.000 0.277 117 V C -2.440 173.755 176.094 0.168 0.000 1.008 117 V CA -1.786 60.591 62.300 0.128 0.000 0.846 117 V CB 1.476 33.343 31.823 0.074 0.000 1.031 117 V HN 0.679 nan 8.190 nan 0.000 0.441 118 P HA 0.619 nan 4.420 nan 0.000 0.272 118 P C 0.113 177.287 177.300 -0.210 0.000 1.230 118 P CA 0.764 63.913 63.100 0.082 0.000 0.788 118 P CB 1.375 33.207 31.700 0.219 0.000 0.949 119 G N 0.018 108.526 108.800 -0.487 0.000 2.402 119 G HA2 0.017 3.977 3.960 -0.000 0.000 0.666 119 G HA3 0.017 3.977 3.960 -0.000 0.000 0.666 119 G C -1.517 173.192 174.900 -0.319 0.000 1.402 119 G CA -1.033 43.519 45.100 -0.913 0.000 0.920 119 G HN 0.389 nan 8.290 nan 0.000 0.651 120 Y N -0.662 119.450 120.300 -0.313 0.000 2.346 120 Y HA 0.411 4.961 4.550 -0.000 0.000 0.330 120 Y C 1.012 176.847 175.900 -0.109 0.000 1.178 120 Y CA -0.843 57.149 58.100 -0.180 0.000 1.331 120 Y CB 1.514 39.665 38.460 -0.514 0.000 1.253 120 Y HN 0.299 nan 8.280 nan 0.000 0.529 121 V N 5.215 125.237 119.914 0.179 0.000 2.266 121 V HA 0.205 4.325 4.120 -0.000 0.000 0.271 121 V C -2.381 173.742 176.094 0.048 0.000 1.032 121 V CA -2.267 60.117 62.300 0.139 0.000 0.806 121 V CB 0.572 32.524 31.823 0.215 0.000 1.052 121 V HN 0.583 nan 8.190 nan 0.000 0.449 122 P HA 0.202 nan 4.420 nan 0.000 0.263 122 P C -0.292 176.854 177.300 -0.256 0.000 1.195 122 P CA 0.263 63.305 63.100 -0.096 0.000 0.762 122 P CB 0.457 32.079 31.700 -0.129 0.000 0.799 123 R N 2.725 123.108 120.500 -0.195 0.000 2.837 123 R HA 0.388 4.728 4.340 -0.000 0.000 0.271 123 R C -0.370 175.769 176.300 -0.268 0.000 0.993 123 R CA -1.031 54.893 56.100 -0.292 0.000 0.931 123 R CB 0.764 30.988 30.300 -0.126 0.000 1.206 123 R HN 0.436 nan 8.270 nan 0.000 0.474 124 Y N 0.179 120.417 120.300 -0.102 0.000 2.425 124 Y HA -0.087 4.463 4.550 -0.000 0.000 0.331 124 Y C 2.138 178.016 175.900 -0.037 0.000 1.157 124 Y CA 0.546 58.602 58.100 -0.072 0.000 1.372 124 Y CB 0.890 39.278 38.460 -0.119 0.000 1.253 124 Y HN 0.643 nan 8.280 nan 0.000 0.536 125 T N 3.265 117.901 114.554 0.137 0.000 2.833 125 T HA -0.048 4.302 4.350 -0.000 0.000 0.269 125 T C 0.562 175.288 174.700 0.043 0.000 1.054 125 T CA 1.266 63.398 62.100 0.054 0.000 1.135 125 T CB -0.011 68.877 68.868 0.034 0.000 0.869 125 T HN 0.545 nan 8.240 nan 0.000 0.466 126 R N 0.532 121.078 120.500 0.077 0.000 2.628 126 R HA 0.675 5.015 4.340 -0.000 0.000 0.288 126 R C -0.844 175.489 176.300 0.054 0.000 0.980 126 R CA -0.741 55.379 56.100 0.033 0.000 0.891 126 R CB 2.122 32.430 30.300 0.013 0.000 1.188 126 R HN 0.445 nan 8.270 nan 0.000 0.450 127 I N -2.288 118.283 120.570 0.003 0.000 2.994 127 I HA 0.609 4.779 4.170 -0.000 0.000 0.306 127 I C -1.066 175.013 176.117 -0.063 0.000 1.195 127 I CA -0.736 60.567 61.300 0.006 0.000 1.001 127 I CB 2.954 40.971 38.000 0.029 0.000 1.244 127 I HN 0.314 nan 8.210 nan 0.000 0.437 128 T N 3.373 117.896 114.554 -0.052 0.000 2.809 128 T HA 0.581 4.931 4.350 -0.000 0.000 0.284 128 T C -0.572 174.090 174.700 -0.064 0.000 0.992 128 T CA -0.434 61.620 62.100 -0.077 0.000 0.957 128 T CB 1.737 70.570 68.868 -0.059 0.000 0.942 128 T HN 0.423 nan 8.240 nan 0.000 0.439 129 V N 4.211 124.061 119.914 -0.106 0.000 2.459 129 V HA 0.577 4.697 4.120 -0.000 0.000 0.295 129 V C 0.024 176.104 176.094 -0.025 0.000 1.029 129 V CA -0.889 61.380 62.300 -0.052 0.000 0.874 129 V CB 1.850 33.627 31.823 -0.077 0.000 0.985 129 V HN 0.573 nan 8.190 nan 0.000 0.438 130 K N 3.231 123.642 120.400 0.019 0.000 2.182 130 K HA 0.906 5.226 4.320 -0.000 0.000 0.262 130 K C -0.588 176.049 176.600 0.062 0.000 0.957 130 K CA -0.096 56.209 56.287 0.030 0.000 0.842 130 K CB 1.744 34.261 32.500 0.027 0.000 1.099 130 K HN 0.929 nan 8.250 nan 0.000 0.438 131 A N 2.097 124.959 122.820 0.070 0.000 2.483 131 A HA 0.601 4.921 4.320 -0.000 0.000 0.306 131 A C -1.407 176.242 177.584 0.110 0.000 1.137 131 A CA -0.592 51.506 52.037 0.102 0.000 0.626 131 A CB 1.244 20.316 19.000 0.119 0.000 1.352 131 A HN 0.493 nan 8.150 nan 0.000 0.508 132 T N 1.255 115.901 114.554 0.154 0.000 2.840 132 T HA 0.573 4.923 4.350 -0.000 0.000 0.287 132 T C 0.033 174.849 174.700 0.193 0.000 0.991 132 T CA 0.087 62.295 62.100 0.179 0.000 0.964 132 T CB 1.258 70.257 68.868 0.218 0.000 0.954 132 T HN 1.013 nan 8.240 nan 0.000 0.438 133 S N 2.164 117.948 115.700 0.140 0.000 2.589 133 S HA 0.242 4.712 4.470 -0.000 0.000 0.265 133 S C 1.611 176.258 174.600 0.078 0.000 1.342 133 S CA -0.624 57.628 58.200 0.085 0.000 1.005 133 S CB 0.107 63.367 63.200 0.100 0.000 0.909 133 S HN 0.737 nan 8.310 nan 0.000 0.555 134 I N 2.532 123.063 120.570 -0.065 0.000 2.567 134 I HA -0.182 3.988 4.170 -0.000 0.000 0.257 134 I C 1.791 177.974 176.117 0.110 0.000 1.184 134 I CA 1.564 62.832 61.300 -0.053 0.000 1.451 134 I CB -0.294 37.624 38.000 -0.137 0.000 1.089 134 I HN 0.823 nan 8.210 nan 0.000 0.441 135 N N 1.111 119.863 118.700 0.085 0.000 2.515 135 N HA -0.013 4.727 4.740 -0.000 0.000 0.185 135 N C 1.409 176.980 175.510 0.101 0.000 1.109 135 N CA 1.131 54.230 53.050 0.083 0.000 0.903 135 N CB 0.022 38.546 38.487 0.061 0.000 0.969 135 N HN 0.431 nan 8.380 nan 0.000 0.450 136 G N -0.633 108.253 108.800 0.143 0.000 2.175 136 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.244 136 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.244 136 G C -0.291 174.670 174.900 0.102 0.000 0.982 136 G CA 0.189 45.368 45.100 0.131 0.000 0.641 136 G HN 0.507 nan 8.290 nan 0.000 0.527 137 E N 1.126 121.383 120.200 0.095 0.000 2.231 137 E HA 0.579 4.929 4.350 -0.000 0.000 0.277 137 E C 0.403 177.054 176.600 0.084 0.000 0.999 137 E CA -0.485 55.961 56.400 0.076 0.000 0.827 137 E CB 0.609 30.347 29.700 0.064 0.000 1.101 137 E HN 0.447 nan 8.360 nan 0.000 0.393 138 E N 0.900 121.141 120.200 0.069 0.000 2.383 138 E HA 0.305 4.655 4.350 -0.000 0.000 0.264 138 E C -0.497 176.139 176.600 0.059 0.000 1.050 138 E CA -0.316 56.124 56.400 0.066 0.000 0.896 138 E CB 0.919 30.649 29.700 0.050 0.000 0.982 138 E HN 0.320 nan 8.360 nan 0.000 0.424 139 V N -0.713 119.235 119.914 0.058 0.000 3.114 139 V HA 0.694 4.814 4.120 -0.000 0.000 0.308 139 V C -1.432 174.675 176.094 0.021 0.000 1.168 139 V CA -1.254 61.073 62.300 0.044 0.000 1.015 139 V CB 1.939 33.798 31.823 0.061 0.000 1.050 139 V HN 0.707 nan 8.190 nan 0.000 0.433 140 K N 2.861 123.261 120.400 0.001 0.000 2.578 140 K HA 0.796 5.116 4.320 -0.000 0.000 0.250 140 K C -1.633 174.935 176.600 -0.053 0.000 0.955 140 K CA -0.568 55.705 56.287 -0.023 0.000 0.825 140 K CB 1.730 34.221 32.500 -0.014 0.000 1.151 140 K HN 0.762 nan 8.250 nan 0.000 0.432 141 L N 3.542 124.699 121.223 -0.110 0.000 2.322 141 L HA 0.572 4.912 4.340 -0.000 0.000 0.281 141 L C -0.250 176.512 176.870 -0.180 0.000 1.014 141 L CA -1.061 53.675 54.840 -0.172 0.000 0.815 141 L CB 1.856 43.706 42.059 -0.350 0.000 1.247 141 L HN 0.549 nan 8.230 nan 0.000 0.421 142 R N 4.322 124.750 120.500 -0.120 0.000 2.295 142 R HA 0.732 5.072 4.340 -0.000 0.000 0.324 142 R C -1.155 175.076 176.300 -0.115 0.000 0.968 142 R CA -0.505 55.533 56.100 -0.103 0.000 0.837 142 R CB 1.306 31.575 30.300 -0.051 0.000 1.133 142 R HN 0.480 nan 8.270 nan 0.000 0.450 143 L N 2.746 123.868 121.223 -0.169 0.000 2.333 143 L HA 0.640 4.980 4.340 -0.000 0.000 0.263 143 L C -0.342 176.449 176.870 -0.133 0.000 1.014 143 L CA -0.931 53.791 54.840 -0.197 0.000 0.820 143 L CB 2.002 43.837 42.059 -0.374 0.000 1.352 143 L HN 0.596 nan 8.230 nan 0.000 0.421 144 K N -0.150 120.167 120.400 -0.138 0.000 2.522 144 K HA 0.838 5.158 4.320 -0.000 0.000 0.275 144 K C 0.091 176.622 176.600 -0.115 0.000 1.006 144 K CA -0.335 55.899 56.287 -0.089 0.000 0.890 144 K CB 1.704 34.171 32.500 -0.055 0.000 1.475 144 K HN 0.693 nan 8.250 nan 0.000 0.441 145 G N 0.777 109.529 108.800 -0.081 0.000 2.574 145 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.282 145 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.282 145 G C 0.506 175.351 174.900 -0.091 0.000 1.257 145 G CA 0.505 45.553 45.100 -0.087 0.000 0.956 145 G HN 0.734 nan 8.290 nan 0.000 0.560 146 L N 2.325 123.490 121.223 -0.095 0.000 2.043 146 L HA 0.051 4.391 4.340 -0.000 0.000 0.212 146 L C 0.502 177.323 176.870 -0.082 0.000 1.075 146 L CA 3.447 58.241 54.840 -0.077 0.000 0.752 146 L CB -1.334 40.685 42.059 -0.065 0.000 0.891 146 L HN 0.443 nan 8.230 nan 0.000 0.432 147 P HA -0.144 nan 4.420 nan 0.000 0.215 147 P C 1.555 178.869 177.300 0.023 0.000 1.153 147 P CA 1.979 64.978 63.100 -0.167 0.000 0.853 147 P CB -0.176 31.106 31.700 -0.697 0.000 0.788 148 A N -0.772 122.003 122.820 -0.075 0.000 1.933 148 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 148 A C 2.195 179.823 177.584 0.074 0.000 1.175 148 A CA 1.373 53.401 52.037 -0.016 0.000 0.628 148 A CB -1.596 17.378 19.000 -0.044 0.000 0.814 148 A HN 0.108 nan 8.150 nan 0.000 0.444 149 I N -0.415 120.177 120.570 0.037 0.000 2.226 149 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 149 I C 2.322 178.496 176.117 0.094 0.000 1.100 149 I CA 1.157 62.484 61.300 0.045 0.000 1.374 149 I CB -0.316 37.689 38.000 0.010 0.000 1.057 149 I HN 0.158 nan 8.210 nan 0.000 0.413 150 V N 0.447 120.418 119.914 0.094 0.000 2.343 150 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 150 V C 2.266 178.439 176.094 0.132 0.000 1.051 150 V CA 1.879 64.224 62.300 0.074 0.000 1.036 150 V CB -0.724 31.116 31.823 0.028 0.000 0.654 150 V HN 0.219 nan 8.190 nan 0.000 0.451 151 F N 0.503 120.477 119.950 0.039 0.000 2.126 151 F HA -0.213 4.314 4.527 -0.000 0.000 0.299 151 F C 2.633 178.478 175.800 0.074 0.000 1.096 151 F CA 1.856 59.889 58.000 0.055 0.000 1.255 151 F CB -0.445 38.568 39.000 0.022 0.000 0.997 151 F HN 0.170 nan 8.300 nan 0.000 0.479 152 Q N -1.526 118.421 119.800 0.245 0.000 2.119 152 Q HA -0.236 4.104 4.340 -0.000 0.000 0.201 152 Q C 2.006 178.081 176.000 0.125 0.000 0.972 152 Q CA 1.678 57.570 55.803 0.149 0.000 0.847 152 Q CB -0.433 28.348 28.738 0.072 0.000 0.903 152 Q HN 0.562 nan 8.270 nan 0.000 0.433 153 H N 0.656 119.747 119.070 0.035 0.000 2.321 153 H HA -0.120 4.436 4.556 -0.000 0.000 0.300 153 H C 1.780 177.110 175.328 0.002 0.000 1.087 153 H CA 1.563 57.613 56.048 0.003 0.000 1.319 153 H CB 0.423 30.195 29.762 0.016 0.000 1.379 153 H HN 0.112 nan 8.280 nan 0.000 0.501 154 E N 0.558 120.926 120.200 0.281 0.000 2.072 154 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 154 E C 2.532 179.229 176.600 0.162 0.000 0.985 154 E CA 0.967 57.522 56.400 0.259 0.000 0.801 154 E CB -0.184 29.577 29.700 0.101 0.000 0.750 154 E HN 0.626 nan 8.360 nan 0.000 0.452 155 I N 1.572 122.214 120.570 0.120 0.000 2.286 155 I HA -0.246 3.924 4.170 -0.000 0.000 0.248 155 I C 1.805 177.966 176.117 0.073 0.000 1.115 155 I CA 1.018 62.383 61.300 0.108 0.000 1.392 155 I CB -0.239 37.840 38.000 0.132 0.000 1.065 155 I HN -0.049 nan 8.210 nan 0.000 0.418 156 D N 0.157 120.571 120.400 0.023 0.000 2.123 156 D HA -0.211 4.429 4.640 -0.000 0.000 0.196 156 D C 2.129 178.384 176.300 -0.075 0.000 0.992 156 D CA 1.286 55.256 54.000 -0.050 0.000 0.833 156 D CB -0.349 40.374 40.800 -0.129 0.000 0.954 156 D HN 0.352 nan 8.370 nan 0.000 0.455 157 H N 0.073 119.125 119.070 -0.030 0.000 2.387 157 H HA -0.049 4.507 4.556 -0.000 0.000 0.299 157 H C 2.261 177.583 175.328 -0.010 0.000 1.099 157 H CA 0.685 56.715 56.048 -0.029 0.000 1.315 157 H CB -0.258 29.506 29.762 0.003 0.000 1.380 157 H HN 0.230 nan 8.280 nan 0.000 0.513 158 L N 0.394 121.697 121.223 0.133 0.000 2.275 158 L HA -0.115 4.225 4.340 -0.000 0.000 0.215 158 L C 1.062 177.964 176.870 0.055 0.000 1.119 158 L CA 0.745 55.636 54.840 0.085 0.000 0.790 158 L CB -0.183 41.925 42.059 0.082 0.000 0.919 158 L HN 0.185 nan 8.230 nan 0.000 0.443 159 N N 0.230 118.953 118.700 0.038 0.000 2.251 159 N HA 0.113 4.853 4.740 -0.000 0.000 0.217 159 N C 1.071 176.577 175.510 -0.007 0.000 1.124 159 N CA 0.770 53.830 53.050 0.016 0.000 0.843 159 N CB 0.994 39.490 38.487 0.016 0.000 1.024 159 N HN 0.300 nan 8.380 nan 0.000 0.501 160 G N 0.441 109.241 108.800 0.000 0.000 2.221 160 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.265 160 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.265 160 G C -0.259 174.591 174.900 -0.082 0.000 1.041 160 G CA 0.175 45.264 45.100 -0.019 0.000 0.807 160 G HN 0.185 nan 8.290 nan 0.000 0.502 161 V N 1.682 121.519 119.914 -0.127 0.000 2.459 161 V HA 0.708 4.828 4.120 -0.000 0.000 0.295 161 V C 0.463 176.329 176.094 -0.380 0.000 1.029 161 V CA -0.923 61.229 62.300 -0.247 0.000 0.874 161 V CB 1.716 33.411 31.823 -0.213 0.000 0.985 161 V HN 0.323 nan 8.190 nan 0.000 0.438 162 M N 4.033 123.316 119.600 -0.529 0.000 2.478 162 M HA 0.368 4.848 4.480 -0.000 0.000 0.327 162 M C 1.004 176.866 176.300 -0.729 0.000 1.187 162 M CA -0.726 54.156 55.300 -0.697 0.000 1.022 162 M CB 1.202 33.181 32.600 -1.034 0.000 1.629 162 M HN 0.764 nan 8.290 nan 0.000 0.461 163 F N 1.730 121.361 119.950 -0.531 0.000 2.161 163 F HA -0.259 4.268 4.527 -0.000 0.000 0.300 163 F C 1.812 177.531 175.800 -0.135 0.000 1.089 163 F CA 1.533 59.398 58.000 -0.225 0.000 1.282 163 F CB -1.457 37.519 39.000 -0.040 0.000 1.010 163 F HN 0.649 nan 8.300 nan 0.000 0.485 164 Y N -0.257 119.462 120.300 -0.968 0.000 2.574 164 Y HA 0.057 4.607 4.550 -0.000 0.000 0.294 164 Y C 1.330 177.028 175.900 -0.337 0.000 1.142 164 Y CA 0.448 58.174 58.100 -0.624 0.000 1.314 164 Y CB -1.447 36.560 38.460 -0.755 0.000 0.991 164 Y HN 0.038 nan 8.280 nan 0.000 0.555 165 D N -0.024 120.037 120.400 -0.565 0.000 2.264 165 D HA -0.145 4.495 4.640 -0.000 0.000 0.208 165 D C 1.588 177.680 176.300 -0.347 0.000 0.966 165 D CA 1.259 54.998 54.000 -0.435 0.000 0.864 165 D CB -0.304 40.135 40.800 -0.602 0.000 0.933 165 D HN 0.606 nan 8.370 nan 0.000 0.499 166 H N -0.263 118.727 119.070 -0.132 0.000 2.544 166 H HA 0.175 4.731 4.556 -0.000 0.000 0.269 166 H C 0.853 176.143 175.328 -0.063 0.000 0.970 166 H CA -0.024 55.972 56.048 -0.087 0.000 1.219 166 H CB 0.751 30.471 29.762 -0.071 0.000 1.421 166 H HN 0.164 nan 8.280 nan 0.000 0.555 167 I N 2.602 123.201 120.570 0.048 0.000 2.618 167 I HA -0.110 4.060 4.170 -0.000 0.000 0.284 167 I C 1.197 177.280 176.117 -0.057 0.000 1.146 167 I CA -0.057 61.234 61.300 -0.014 0.000 1.425 167 I CB 0.346 38.330 38.000 -0.028 0.000 1.383 167 I HN 0.078 nan 8.210 nan 0.000 0.562 168 N N 5.661 124.308 118.700 -0.089 0.000 2.411 168 N HA -0.119 4.621 4.740 -0.000 0.000 0.265 168 N C 0.822 176.279 175.510 -0.089 0.000 1.266 168 N CA 0.321 53.321 53.050 -0.083 0.000 0.889 168 N CB 0.773 39.202 38.487 -0.096 0.000 1.069 168 N HN 0.485 nan 8.380 nan 0.000 0.476 169 K N 3.756 124.118 120.400 -0.063 0.000 2.148 169 K HA -0.080 4.240 4.320 -0.000 0.000 0.204 169 K C 1.123 177.690 176.600 -0.055 0.000 1.050 169 K CA 1.455 57.707 56.287 -0.058 0.000 0.942 169 K CB 0.219 32.692 32.500 -0.044 0.000 0.724 169 K HN 0.519 nan 8.250 nan 0.000 0.446 170 E N 0.110 120.282 120.200 -0.048 0.000 2.042 170 E HA -0.006 4.344 4.350 -0.000 0.000 0.189 170 E C -0.167 176.409 176.600 -0.041 0.000 0.974 170 E CA 0.831 57.209 56.400 -0.037 0.000 0.806 170 E CB -0.148 29.537 29.700 -0.025 0.000 0.769 170 E HN 0.282 nan 8.360 nan 0.000 0.451 171 N N 1.324 119.991 118.700 -0.056 0.000 2.577 171 N HA 0.126 4.866 4.740 -0.000 0.000 0.275 171 N C -2.221 173.202 175.510 -0.146 0.000 1.091 171 N CA -1.086 51.928 53.050 -0.059 0.000 0.843 171 N CB 2.151 40.627 38.487 -0.019 0.000 1.295 171 N HN -0.158 nan 8.380 nan 0.000 0.530 172 P HA -0.162 nan 4.420 nan 0.000 0.218 172 P C -0.054 176.704 177.300 -0.904 0.000 1.146 172 P CA 1.265 64.048 63.100 -0.530 0.000 0.813 172 P CB 0.094 31.432 31.700 -0.603 0.000 0.778 173 F N -0.400 119.339 119.950 -0.351 0.000 2.850 173 F HA 0.430 4.957 4.527 -0.000 0.000 0.306 173 F C 1.233 176.871 175.800 -0.269 0.000 1.162 173 F CA -0.847 56.786 58.000 -0.613 0.000 1.327 173 F CB -0.054 38.670 39.000 -0.459 0.000 0.953 173 F HN -0.143 nan 8.300 nan 0.000 0.507 174 A N 0.921 123.705 122.820 -0.059 0.000 2.401 174 A HA 0.680 5.000 4.320 -0.000 0.000 0.259 174 A C 0.427 178.095 177.584 0.141 0.000 1.103 174 A CA -0.354 51.715 52.037 0.053 0.000 0.789 174 A CB 0.145 19.149 19.000 0.006 0.000 1.035 174 A HN 0.325 nan 8.150 nan 0.000 0.491 175 A N 4.358 127.278 122.820 0.168 0.000 2.444 175 A HA 0.528 4.848 4.320 -0.000 0.000 0.273 175 A C -2.108 175.509 177.584 0.056 0.000 1.136 175 A CA -1.000 51.123 52.037 0.143 0.000 0.799 175 A CB -0.783 18.304 19.000 0.145 0.000 1.081 175 A HN 0.657 nan 8.150 nan 0.000 0.509 176 P HA 0.105 nan 4.420 nan 0.000 0.267 176 P C -0.253 177.067 177.300 0.033 0.000 1.200 176 P CA -0.070 63.021 63.100 -0.014 0.000 0.772 176 P CB 0.459 32.117 31.700 -0.071 0.000 0.855 177 D N 1.795 122.212 120.400 0.029 0.000 2.455 177 D HA 0.013 4.653 4.640 -0.000 0.000 0.241 177 D C 0.028 176.359 176.300 0.051 0.000 1.138 177 D CA 0.516 54.540 54.000 0.040 0.000 0.877 177 D CB -0.005 40.815 40.800 0.034 0.000 1.187 177 D HN 0.386 nan 8.370 nan 0.000 0.451 178 D N 1.750 122.182 120.400 0.054 0.000 3.038 178 D HA -0.205 4.435 4.640 -0.000 0.000 0.229 178 D C -1.392 174.950 176.300 0.069 0.000 1.182 178 D CA 1.388 55.422 54.000 0.058 0.000 0.852 178 D CB -0.965 39.870 40.800 0.059 0.000 0.932 178 D HN 0.423 nan 8.370 nan 0.000 0.406 179 S N 0.173 115.922 115.700 0.080 0.000 2.611 179 S HA 0.821 5.291 4.470 -0.000 0.000 0.268 179 S C -1.000 173.656 174.600 0.093 0.000 1.156 179 S CA -0.700 57.563 58.200 0.105 0.000 0.817 179 S CB 2.208 65.518 63.200 0.182 0.000 1.122 179 S HN 0.570 nan 8.310 nan 0.000 0.466 180 K N -1.023 119.386 120.400 0.014 0.000 2.551 180 K HA 0.714 5.034 4.320 -0.000 0.000 0.269 180 K C -3.563 172.758 176.600 -0.466 0.000 0.949 180 K CA -2.107 54.111 56.287 -0.115 0.000 0.849 180 K CB 1.109 33.557 32.500 -0.086 0.000 1.411 180 K HN 0.341 nan 8.250 nan 0.000 0.432 181 P HA -0.075 nan 4.420 nan 0.000 0.269 181 P C -0.480 176.512 177.300 -0.513 0.000 1.217 181 P CA -0.591 61.948 63.100 -0.936 0.000 0.783 181 P CB 0.305 31.692 31.700 -0.522 0.000 0.898 182 L N 1.909 122.866 121.223 -0.444 0.000 2.543 182 L HA -0.008 4.332 4.340 -0.000 0.000 0.285 182 L C 0.416 177.186 176.870 -0.167 0.000 1.236 182 L CA 1.167 55.862 54.840 -0.241 0.000 0.871 182 L CB -0.515 41.441 42.059 -0.172 0.000 1.121 182 L HN 0.394 nan 8.230 nan 0.000 0.501 183 E N 3.757 123.885 120.200 -0.120 0.000 2.316 183 E HA 0.532 4.882 4.350 -0.000 0.000 0.258 183 E C -0.630 175.934 176.600 -0.059 0.000 0.952 183 E CA -1.058 55.292 56.400 -0.084 0.000 0.818 183 E CB 1.459 31.115 29.700 -0.072 0.000 1.260 183 E HN 0.546 nan 8.360 nan 0.000 0.416 184 R N 0.000 120.475 120.500 -0.042 0.000 2.786 184 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 184 R CA 0.000 56.083 56.100 -0.028 0.000 0.921 184 R CB 0.000 30.288 30.300 -0.021 0.000 0.687 184 R HN 0.000 nan 8.270 nan 0.000 0.535