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 2pj1_1_C DATA FIRST_RESID 5 DATA SEQUENCE TGHSYEKYNN WETIEAWTKQ VTSENPDLIS RTAIGTTFLG NNIYLLKVGK DATA SEQUENCE PGPNKPAIFM DcGFHAREWI SHAFcQWFVR EAVLTYGYES HMTEFLNKLD DATA SEQUENCE FYVLPVLNID GYIYTWTKNR MWRKTRSTNA GTTcIGTDPN RNFDAGWcTT DATA SEQUENCE GASTDPcDET YcGSAAESEK ETKALADFIR NNSSIKAYLT IHSYSQMILY DATA SEQUENCE PYSYDYKLPE NNAELNNLAK AAVKELATLY GTKYTYGPGA TTIYPAAGGS DATA SEQUENCE DDWAYDQGIK YSFTFELRDK GRYGFILPES QIQATCEETM LAIKYVTNYV DATA SEQUENCE LGHL 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.681 174.700 -0.032 0.000 1.109 5 T CA 0.000 62.078 62.100 -0.037 0.000 1.349 5 T CB 0.000 68.842 68.868 -0.043 0.000 0.612 6 G N 1.478 110.270 108.800 -0.013 0.000 2.432 6 G HA2 0.340 4.300 3.960 -0.000 0.000 0.239 6 G HA3 0.340 4.300 3.960 -0.000 0.000 0.239 6 G C -0.087 174.810 174.900 -0.005 0.000 1.291 6 G CA -0.021 45.081 45.100 0.003 0.000 0.863 6 G HN 0.829 nan 8.290 nan 0.000 0.560 7 H N 0.764 119.784 119.070 -0.083 0.000 2.652 7 H HA 0.399 4.955 4.556 -0.000 0.000 0.349 7 H C -0.517 174.712 175.328 -0.165 0.000 1.099 7 H CA 0.482 56.436 56.048 -0.156 0.000 1.417 7 H CB 1.300 30.959 29.762 -0.172 0.000 1.457 7 H HN 0.414 nan 8.280 nan 0.000 0.568 8 S N 3.772 118.993 115.700 -0.799 0.000 2.547 8 S HA 0.206 4.675 4.470 -0.000 0.000 0.281 8 S C -0.230 173.961 174.600 -0.681 0.000 1.118 8 S CA -0.675 57.220 58.200 -0.507 0.000 0.947 8 S CB 0.685 63.765 63.200 -0.200 0.000 1.053 8 S HN 0.599 nan 8.310 nan 0.000 0.482 9 Y N 2.176 122.347 120.300 -0.215 0.000 2.561 9 Y HA 0.203 4.753 4.550 -0.000 0.000 0.291 9 Y C 1.682 177.659 175.900 0.129 0.000 1.141 9 Y CA 0.487 58.575 58.100 -0.021 0.000 1.303 9 Y CB 0.283 38.764 38.460 0.034 0.000 1.015 9 Y HN 0.645 nan 8.280 nan 0.000 0.547 10 E N -0.367 119.925 120.200 0.153 0.000 2.558 10 E HA 0.167 4.517 4.350 -0.000 0.000 0.205 10 E C -0.293 176.254 176.600 -0.089 0.000 1.006 10 E CA 0.061 56.510 56.400 0.082 0.000 0.961 10 E CB 0.391 30.160 29.700 0.114 0.000 1.044 10 E HN 0.184 nan 8.360 nan 0.000 0.465 11 K N -0.377 119.934 120.400 -0.149 0.000 2.444 11 K HA 0.383 4.702 4.320 -0.000 0.000 0.252 11 K C -1.186 175.299 176.600 -0.191 0.000 0.993 11 K CA -1.056 55.113 56.287 -0.196 0.000 0.847 11 K CB 1.355 33.809 32.500 -0.076 0.000 1.340 11 K HN -0.121 nan 8.250 nan 0.000 0.446 12 Y N 1.128 121.519 120.300 0.151 0.000 2.335 12 Y HA 0.155 4.705 4.550 -0.000 0.000 0.331 12 Y C 0.424 176.467 175.900 0.239 0.000 1.094 12 Y CA -0.359 57.867 58.100 0.209 0.000 1.253 12 Y CB 0.397 39.045 38.460 0.314 0.000 1.203 12 Y HN 0.285 nan 8.280 nan 0.000 0.508 13 N N 3.133 121.972 118.700 0.231 0.000 2.399 13 N HA 0.143 4.883 4.740 -0.000 0.000 0.295 13 N C -0.597 174.711 175.510 -0.336 0.000 1.048 13 N CA -0.733 52.284 53.050 -0.055 0.000 0.886 13 N CB 1.365 39.769 38.487 -0.138 0.000 1.185 13 N HN 0.676 nan 8.380 nan 0.000 0.487 14 N N 0.463 118.542 118.700 -1.034 0.000 2.381 14 N HA -0.029 4.711 4.740 -0.000 0.000 0.254 14 N C 1.074 176.304 175.510 -0.466 0.000 1.264 14 N CA -0.533 51.589 53.050 -1.548 0.000 0.942 14 N CB 0.972 38.409 38.487 -1.749 0.000 1.190 14 N HN 0.676 nan 8.380 nan 0.000 0.495 15 W N 0.468 121.516 121.300 -0.421 0.000 2.358 15 W HA -0.190 4.469 4.660 -0.000 0.000 0.303 15 W C 1.374 177.868 176.519 -0.043 0.000 1.208 15 W CA 1.692 59.014 57.345 -0.038 0.000 1.274 15 W CB 0.077 29.576 29.460 0.065 0.000 1.138 15 W HN 0.816 nan 8.180 nan 0.000 0.515 16 E N -0.286 119.752 120.200 -0.271 0.000 2.085 16 E HA -0.227 4.122 4.350 -0.000 0.000 0.194 16 E C 1.963 178.363 176.600 -0.334 0.000 0.994 16 E CA 2.291 58.499 56.400 -0.321 0.000 0.801 16 E CB -0.247 29.356 29.700 -0.161 0.000 0.743 16 E HN 0.082 nan 8.360 nan 0.000 0.453 17 T N 0.938 115.328 114.554 -0.274 0.000 2.777 17 T HA -0.074 4.276 4.350 -0.000 0.000 0.266 17 T C 1.892 176.510 174.700 -0.136 0.000 1.040 17 T CA 1.172 63.167 62.100 -0.174 0.000 1.141 17 T CB -0.130 68.648 68.868 -0.150 0.000 0.868 17 T HN 0.184 nan 8.240 nan 0.000 0.444 18 I N 0.973 121.426 120.570 -0.195 0.000 2.226 18 I HA -0.157 4.013 4.170 -0.000 0.000 0.245 18 I C 2.740 178.698 176.117 -0.266 0.000 1.100 18 I CA 1.337 62.563 61.300 -0.122 0.000 1.374 18 I CB -0.366 37.623 38.000 -0.019 0.000 1.057 18 I HN 0.350 nan 8.210 nan 0.000 0.413 19 E N 1.496 121.223 120.200 -0.789 0.000 2.038 19 E HA -0.272 4.078 4.350 -0.000 0.000 0.195 19 E C 2.294 178.653 176.600 -0.401 0.000 1.000 19 E CA 1.535 57.487 56.400 -0.746 0.000 0.803 19 E CB -0.071 29.086 29.700 -0.905 0.000 0.750 19 E HN 0.466 nan 8.360 nan 0.000 0.448 20 A N 0.628 123.268 122.820 -0.300 0.000 1.940 20 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 20 A C 1.890 179.372 177.584 -0.170 0.000 1.176 20 A CA 1.525 53.441 52.037 -0.203 0.000 0.631 20 A CB -1.243 17.672 19.000 -0.142 0.000 0.814 20 A HN 0.727 nan 8.150 nan 0.000 0.446 21 W N 1.785 122.884 121.300 -0.335 0.000 2.358 21 W HA -0.224 4.436 4.660 -0.000 0.000 0.303 21 W C 2.462 178.789 176.519 -0.321 0.000 1.208 21 W CA 2.928 60.040 57.345 -0.389 0.000 1.274 21 W CB -0.522 28.587 29.460 -0.585 0.000 1.138 21 W HN 0.411 nan 8.180 nan 0.000 0.515 22 T N -1.225 113.120 114.554 -0.350 0.000 2.833 22 T HA -0.261 4.089 4.350 -0.000 0.000 0.269 22 T C 1.838 176.205 174.700 -0.555 0.000 1.054 22 T CA 1.698 63.451 62.100 -0.578 0.000 1.135 22 T CB -0.553 68.120 68.868 -0.325 0.000 0.869 22 T HN 0.328 nan 8.240 nan 0.000 0.466 23 K N 0.707 120.834 120.400 -0.455 0.000 2.062 23 K HA -0.073 4.247 4.320 -0.000 0.000 0.205 23 K C 2.667 179.072 176.600 -0.325 0.000 1.051 23 K CA 1.147 57.218 56.287 -0.360 0.000 0.941 23 K CB -0.189 32.135 32.500 -0.293 0.000 0.719 23 K HN 0.536 nan 8.250 nan 0.000 0.440 24 Q N 0.264 119.858 119.800 -0.343 0.000 2.083 24 Q HA -0.100 4.240 4.340 -0.000 0.000 0.198 24 Q C 1.954 177.750 176.000 -0.340 0.000 0.969 24 Q CA 1.173 56.806 55.803 -0.283 0.000 0.838 24 Q CB 0.118 28.722 28.738 -0.224 0.000 0.900 24 Q HN 0.226 nan 8.270 nan 0.000 0.436 25 V N 0.408 119.985 119.914 -0.562 0.000 2.667 25 V HA -0.173 3.946 4.120 -0.000 0.000 0.252 25 V C 1.788 177.651 176.094 -0.386 0.000 1.065 25 V CA 2.156 64.135 62.300 -0.537 0.000 1.083 25 V CB -0.323 30.931 31.823 -0.948 0.000 0.692 25 V HN 0.515 nan 8.190 nan 0.000 0.468 26 T N -0.950 113.373 114.554 -0.384 0.000 2.770 26 T HA -0.152 4.198 4.350 -0.000 0.000 0.263 26 T C 2.036 176.625 174.700 -0.186 0.000 1.039 26 T CA 1.817 63.763 62.100 -0.257 0.000 1.142 26 T CB -0.297 68.428 68.868 -0.238 0.000 0.868 26 T HN 0.533 nan 8.240 nan 0.000 0.435 27 S N 0.868 116.457 115.700 -0.185 0.000 2.399 27 S HA -0.130 4.340 4.470 -0.000 0.000 0.231 27 S C 1.929 176.461 174.600 -0.114 0.000 1.022 27 S CA 1.233 59.353 58.200 -0.132 0.000 0.983 27 S CB -0.291 62.833 63.200 -0.127 0.000 0.803 27 S HN 0.552 nan 8.310 nan 0.000 0.480 28 E N 0.572 120.693 120.200 -0.131 0.000 2.358 28 E HA 0.081 4.431 4.350 -0.000 0.000 0.195 28 E C 0.024 176.571 176.600 -0.088 0.000 1.010 28 E CA 0.354 56.694 56.400 -0.100 0.000 0.856 28 E CB 0.089 29.728 29.700 -0.101 0.000 0.795 28 E HN 0.471 nan 8.360 nan 0.000 0.504 29 N N 0.962 119.597 118.700 -0.108 0.000 2.723 29 N HA 0.089 4.829 4.740 -0.000 0.000 0.290 29 N C -2.247 173.206 175.510 -0.096 0.000 1.882 29 N CA -0.779 52.214 53.050 -0.095 0.000 0.851 29 N CB 1.289 39.711 38.487 -0.110 0.000 1.234 29 N HN 0.060 nan 8.380 nan 0.000 0.491 30 P HA -0.054 nan 4.420 nan 0.000 0.222 30 P C 0.232 177.493 177.300 -0.066 0.000 1.147 30 P CA 1.195 64.254 63.100 -0.069 0.000 0.790 30 P CB 0.474 32.141 31.700 -0.055 0.000 0.780 31 D N -1.333 119.026 120.400 -0.069 0.000 2.340 31 D HA 0.120 4.760 4.640 -0.000 0.000 0.217 31 D C 1.240 177.466 176.300 -0.123 0.000 1.081 31 D CA 0.057 54.013 54.000 -0.074 0.000 0.842 31 D CB 0.437 41.207 40.800 -0.051 0.000 0.934 31 D HN 0.156 nan 8.370 nan 0.000 0.511 32 L N -0.599 120.543 121.223 -0.136 0.000 3.154 32 L HA 0.352 4.692 4.340 -0.000 0.000 0.280 32 L C -0.496 176.291 176.870 -0.139 0.000 1.134 32 L CA 0.366 55.093 54.840 -0.188 0.000 1.037 32 L CB 1.154 43.079 42.059 -0.224 0.000 1.571 32 L HN -0.229 nan 8.230 nan 0.000 0.576 33 I N -0.064 120.437 120.570 -0.114 0.000 2.533 33 I HA 0.451 4.621 4.170 -0.000 0.000 0.290 33 I C -0.687 175.381 176.117 -0.082 0.000 1.056 33 I CA -0.507 60.733 61.300 -0.101 0.000 1.057 33 I CB 2.151 40.068 38.000 -0.137 0.000 1.240 33 I HN 0.044 nan 8.210 nan 0.000 0.423 34 S N 5.547 121.217 115.700 -0.050 0.000 2.568 34 S HA 0.733 5.203 4.470 -0.000 0.000 0.293 34 S C -0.785 173.816 174.600 0.002 0.000 1.089 34 S CA -0.951 57.234 58.200 -0.024 0.000 0.945 34 S CB 2.685 65.892 63.200 0.011 0.000 1.077 34 S HN 0.715 nan 8.310 nan 0.000 0.485 35 R N 0.732 121.235 120.500 0.005 0.000 2.599 35 R HA 0.694 5.034 4.340 -0.000 0.000 0.295 35 R C -0.758 175.612 176.300 0.117 0.000 0.963 35 R CA -0.268 55.855 56.100 0.039 0.000 0.883 35 R CB 1.642 31.908 30.300 -0.058 0.000 1.171 35 R HN 1.010 nan 8.270 nan 0.000 0.450 36 T N -0.087 114.577 114.554 0.184 0.000 2.864 36 T HA 0.790 5.140 4.350 -0.000 0.000 0.289 36 T C -0.874 173.974 174.700 0.247 0.000 1.082 36 T CA -0.940 61.282 62.100 0.203 0.000 1.009 36 T CB 1.838 70.813 68.868 0.179 0.000 1.234 36 T HN 0.584 nan 8.240 nan 0.000 0.526 37 A N 0.889 123.798 122.820 0.147 0.000 2.331 37 A HA 0.700 5.020 4.320 -0.000 0.000 0.320 37 A C 0.864 178.454 177.584 0.011 0.000 1.138 37 A CA -1.142 50.894 52.037 -0.001 0.000 0.790 37 A CB 0.213 19.122 19.000 -0.151 0.000 1.206 37 A HN 1.152 nan 8.150 nan 0.000 0.470 38 I N -0.091 120.467 120.570 -0.019 0.000 3.883 38 I HA 0.575 4.745 4.170 -0.000 0.000 0.326 38 I C 0.621 176.750 176.117 0.020 0.000 1.283 38 I CA 0.367 61.681 61.300 0.023 0.000 1.161 38 I CB 0.004 37.985 38.000 -0.032 0.000 1.012 38 I HN 0.760 nan 8.210 nan 0.000 0.421 39 G N 0.962 109.745 108.800 -0.028 0.000 2.343 39 G HA2 0.343 4.303 3.960 -0.000 0.000 0.289 39 G HA3 0.343 4.303 3.960 -0.000 0.000 0.289 39 G C -0.893 173.963 174.900 -0.072 0.000 1.295 39 G CA -0.109 44.969 45.100 -0.036 0.000 0.869 39 G HN 0.314 nan 8.290 nan 0.000 0.522 40 T N -2.221 112.295 114.554 -0.063 0.000 2.916 40 T HA 0.808 5.157 4.350 -0.000 0.000 0.292 40 T C 0.624 175.289 174.700 -0.058 0.000 1.064 40 T CA 0.417 62.473 62.100 -0.072 0.000 1.011 40 T CB 1.500 70.330 68.868 -0.063 0.000 1.152 40 T HN 1.684 nan 8.240 nan 0.000 0.510 41 T N -0.650 113.870 114.554 -0.057 0.000 2.810 41 T HA 0.369 4.719 4.350 -0.000 0.000 0.277 41 T C 0.943 175.659 174.700 0.026 0.000 0.973 41 T CA -0.745 61.344 62.100 -0.017 0.000 0.949 41 T CB 0.277 69.126 68.868 -0.032 0.000 1.075 41 T HN 0.538 nan 8.240 nan 0.000 0.537 42 F N 0.539 120.457 119.950 -0.054 0.000 2.120 42 F HA 0.009 4.536 4.527 -0.000 0.000 0.300 42 F C 1.727 177.507 175.800 -0.034 0.000 1.095 42 F CA 1.479 59.455 58.000 -0.040 0.000 1.249 42 F CB -0.455 38.527 39.000 -0.031 0.000 0.995 42 F HN 0.424 nan 8.300 nan 0.000 0.480 43 L N -0.398 120.811 121.223 -0.024 0.000 2.591 43 L HA 0.249 4.589 4.340 -0.000 0.000 0.228 43 L C 1.554 178.364 176.870 -0.100 0.000 1.133 43 L CA 0.595 55.372 54.840 -0.105 0.000 0.880 43 L CB -0.744 41.340 42.059 0.040 0.000 1.033 43 L HN 0.442 nan 8.230 nan 0.000 0.450 44 G N -0.096 108.650 108.800 -0.091 0.000 2.131 44 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.223 44 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.223 44 G C -0.039 174.845 174.900 -0.028 0.000 0.990 44 G CA -0.467 44.591 45.100 -0.070 0.000 0.671 44 G HN 0.332 nan 8.290 nan 0.000 0.521 45 N N 0.577 119.264 118.700 -0.022 0.000 2.530 45 N HA 0.213 4.952 4.740 -0.000 0.000 0.277 45 N C 0.146 175.629 175.510 -0.045 0.000 1.168 45 N CA -0.216 52.842 53.050 0.013 0.000 0.979 45 N CB 0.473 38.951 38.487 -0.015 0.000 1.141 45 N HN 0.459 nan 8.380 nan 0.000 0.459 46 N N 0.877 119.548 118.700 -0.048 0.000 2.475 46 N HA 0.158 4.898 4.740 -0.000 0.000 0.267 46 N C -0.178 175.130 175.510 -0.336 0.000 1.169 46 N CA -0.104 52.773 53.050 -0.288 0.000 0.947 46 N CB 0.982 39.110 38.487 -0.599 0.000 1.061 46 N HN 0.372 nan 8.380 nan 0.000 0.466 47 I N 3.927 124.335 120.570 -0.271 0.000 2.256 47 I HA 0.091 4.261 4.170 -0.000 0.000 0.294 47 I C -0.413 175.641 176.117 -0.105 0.000 1.127 47 I CA -0.349 60.866 61.300 -0.142 0.000 1.247 47 I CB -0.414 37.532 38.000 -0.089 0.000 1.460 47 I HN 0.384 nan 8.210 nan 0.000 0.511 48 Y N 5.797 126.220 120.300 0.205 0.000 2.336 48 Y HA 0.396 4.946 4.550 -0.000 0.000 0.331 48 Y C 0.014 175.985 175.900 0.118 0.000 1.211 48 Y CA -0.337 57.863 58.100 0.168 0.000 1.346 48 Y CB 0.855 39.443 38.460 0.213 0.000 1.271 48 Y HN 0.394 nan 8.280 nan 0.000 0.538 49 L N 3.885 125.261 121.223 0.254 0.000 2.410 49 L HA 0.567 4.907 4.340 -0.000 0.000 0.270 49 L C -1.709 175.255 176.870 0.155 0.000 0.983 49 L CA -0.518 54.402 54.840 0.134 0.000 0.822 49 L CB 1.328 43.374 42.059 -0.022 0.000 1.285 49 L HN 0.511 nan 8.230 nan 0.000 0.409 50 L N 4.355 125.660 121.223 0.137 0.000 2.295 50 L HA 0.524 4.864 4.340 -0.000 0.000 0.285 50 L C -0.205 176.739 176.870 0.124 0.000 1.035 50 L CA -0.606 54.292 54.840 0.096 0.000 0.806 50 L CB 1.474 43.563 42.059 0.051 0.000 1.214 50 L HN 0.595 nan 8.230 nan 0.000 0.426 51 K N 3.043 123.485 120.400 0.071 0.000 2.292 51 K HA 0.460 4.780 4.320 -0.000 0.000 0.270 51 K C -1.257 175.308 176.600 -0.058 0.000 1.062 51 K CA -0.490 55.762 56.287 -0.059 0.000 0.916 51 K CB 1.143 33.604 32.500 -0.065 0.000 1.166 51 K HN 0.356 nan 8.250 nan 0.000 0.458 52 V N 3.612 123.516 119.914 -0.017 0.000 2.370 52 V HA 0.772 4.892 4.120 -0.000 0.000 0.279 52 V C 0.413 176.508 176.094 0.001 0.000 1.029 52 V CA -0.208 62.100 62.300 0.014 0.000 0.870 52 V CB 0.891 32.785 31.823 0.118 0.000 0.984 52 V HN 0.999 nan 8.190 nan 0.000 0.451 53 G N 3.837 112.588 108.800 -0.082 0.000 2.340 53 G HA2 0.351 4.311 3.960 -0.000 0.000 0.300 53 G HA3 0.351 4.311 3.960 -0.000 0.000 0.300 53 G C -1.552 173.245 174.900 -0.171 0.000 1.488 53 G CA -1.086 43.953 45.100 -0.101 0.000 0.878 53 G HN 0.569 nan 8.290 nan 0.000 0.618 54 K N 1.378 121.662 120.400 -0.193 0.000 2.349 54 K HA 0.535 4.855 4.320 -0.000 0.000 0.289 54 K C -2.143 174.420 176.600 -0.063 0.000 1.064 54 K CA -1.577 54.613 56.287 -0.161 0.000 0.947 54 K CB 0.545 32.983 32.500 -0.102 0.000 1.007 54 K HN 0.199 nan 8.250 nan 0.000 0.478 55 P HA 0.116 nan 4.420 nan 0.000 0.264 55 P C -0.503 176.795 177.300 -0.003 0.000 1.193 55 P CA 0.011 63.097 63.100 -0.023 0.000 0.763 55 P CB 1.043 32.730 31.700 -0.021 0.000 0.810 56 G N 3.016 111.821 108.800 0.009 0.000 2.608 56 G HA2 0.560 4.520 3.960 -0.000 0.000 0.291 56 G HA3 0.560 4.520 3.960 -0.000 0.000 0.291 56 G C -3.130 171.785 174.900 0.025 0.000 1.425 56 G CA -0.989 44.122 45.100 0.018 0.000 0.787 56 G HN 0.318 nan 8.290 nan 0.000 0.484 57 P HA 0.154 nan 4.420 nan 0.000 0.276 57 P C 0.037 177.357 177.300 0.033 0.000 1.243 57 P CA -0.222 62.894 63.100 0.027 0.000 0.768 57 P CB 0.495 32.208 31.700 0.022 0.000 0.856 58 N N 2.544 121.266 118.700 0.038 0.000 2.684 58 N HA -0.233 4.507 4.740 -0.000 0.000 0.284 58 N C -0.557 174.980 175.510 0.046 0.000 1.067 58 N CA 0.734 53.810 53.050 0.043 0.000 0.791 58 N CB -1.156 37.351 38.487 0.034 0.000 0.934 58 N HN 0.612 nan 8.380 nan 0.000 0.566 59 K N -0.708 119.724 120.400 0.054 0.000 2.123 59 K HA 0.656 4.976 4.320 -0.000 0.000 0.259 59 K C -2.701 173.941 176.600 0.071 0.000 0.960 59 K CA -2.001 54.320 56.287 0.056 0.000 0.872 59 K CB 1.323 33.854 32.500 0.051 0.000 1.079 59 K HN -0.057 nan 8.250 nan 0.000 0.440 60 P HA 0.131 nan 4.420 nan 0.000 0.273 60 P C -1.241 176.113 177.300 0.091 0.000 1.250 60 P CA -0.457 62.692 63.100 0.082 0.000 0.793 60 P CB 0.703 32.444 31.700 0.067 0.000 1.011 61 A N 0.692 123.582 122.820 0.117 0.000 2.539 61 A HA 0.717 5.037 4.320 -0.000 0.000 0.296 61 A C -1.102 176.524 177.584 0.069 0.000 1.073 61 A CA -0.650 51.458 52.037 0.118 0.000 0.700 61 A CB 0.970 20.159 19.000 0.315 0.000 1.296 61 A HN 0.406 nan 8.150 nan 0.000 0.405 62 I N 0.938 121.429 120.570 -0.131 0.000 2.412 62 I HA 0.415 4.585 4.170 -0.000 0.000 0.296 62 I C -1.047 174.971 176.117 -0.165 0.000 0.987 62 I CA -0.387 60.751 61.300 -0.270 0.000 1.180 62 I CB 1.717 39.243 38.000 -0.790 0.000 1.340 62 I HN 0.683 nan 8.210 nan 0.000 0.455 63 F N 7.430 127.365 119.950 -0.025 0.000 2.444 63 F HA 0.620 5.147 4.527 -0.000 0.000 0.342 63 F C -0.442 175.377 175.800 0.032 0.000 1.121 63 F CA -0.584 57.508 58.000 0.152 0.000 0.997 63 F CB 1.406 40.609 39.000 0.338 0.000 1.130 63 F HN 0.362 nan 8.300 nan 0.000 0.454 64 M N 6.639 126.062 119.600 -0.295 0.000 2.327 64 M HA 0.349 4.829 4.480 -0.000 0.000 0.298 64 M C -2.039 174.129 176.300 -0.219 0.000 1.065 64 M CA -0.473 54.738 55.300 -0.148 0.000 0.916 64 M CB 1.591 34.178 32.600 -0.021 0.000 1.630 64 M HN 0.723 nan 8.290 nan 0.000 0.442 65 D N 3.165 123.575 120.400 0.016 0.000 2.350 65 D HA 0.712 5.352 4.640 -0.000 0.000 0.238 65 D C -1.315 175.057 176.300 0.119 0.000 0.989 65 D CA -0.490 53.592 54.000 0.136 0.000 0.921 65 D CB 1.847 42.920 40.800 0.456 0.000 1.297 65 D HN 0.623 nan 8.370 nan 0.000 0.490 66 c N -0.524 118.134 118.600 0.096 0.000 2.913 66 c HA 0.893 5.463 4.570 -0.000 0.000 0.322 66 c C 1.136 175.143 174.090 -0.137 0.000 1.292 66 c CA 0.031 56.361 56.329 0.001 0.000 1.649 66 c CB 0.890 43.408 42.510 0.014 0.000 2.139 66 c HN 1.128 nan 8.230 nan 0.000 0.475 67 G N 0.338 108.895 108.800 -0.405 0.000 2.176 67 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.252 67 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.252 67 G C 0.354 175.179 174.900 -0.125 0.000 1.024 67 G CA 0.478 45.180 45.100 -0.663 0.000 0.755 67 G HN 0.660 nan 8.290 nan 0.000 0.507 68 F N 0.393 120.175 119.950 -0.279 0.000 2.091 68 F HA 0.050 4.577 4.527 -0.000 0.000 0.299 68 F C 1.896 177.604 175.800 -0.153 0.000 1.103 68 F CA 1.963 59.816 58.000 -0.245 0.000 1.228 68 F CB -0.051 38.682 39.000 -0.444 0.000 0.984 68 F HN 0.467 nan 8.300 nan 0.000 0.477 69 H N -1.910 117.273 119.070 0.189 0.000 2.481 69 H HA 0.458 5.014 4.556 -0.000 0.000 0.333 69 H C 0.862 176.369 175.328 0.298 0.000 1.066 69 H CA -0.289 55.879 56.048 0.201 0.000 1.209 69 H CB 1.631 31.497 29.762 0.173 0.000 1.445 69 H HN 0.062 nan 8.280 nan 0.000 0.488 70 A N 3.772 126.875 122.820 0.472 0.000 1.902 70 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 70 A C 2.154 180.146 177.584 0.680 0.000 1.181 70 A CA 1.525 53.937 52.037 0.625 0.000 0.623 70 A CB -0.305 19.075 19.000 0.632 0.000 0.818 70 A HN 0.862 nan 8.150 nan 0.000 0.443 71 R N 0.161 120.867 120.500 0.344 0.000 2.307 71 R HA 0.057 4.397 4.340 -0.000 0.000 0.199 71 R C -0.272 176.119 176.300 0.151 0.000 1.000 71 R CA 0.798 56.955 56.100 0.096 0.000 1.023 71 R CB -0.303 29.836 30.300 -0.267 0.000 0.908 71 R HN 0.485 nan 8.270 nan 0.000 0.473 72 E N 1.108 121.556 120.200 0.413 0.000 2.110 72 E HA -0.013 4.337 4.350 -0.000 0.000 0.300 72 E C -0.278 176.726 176.600 0.672 0.000 1.278 72 E CA -0.507 56.203 56.400 0.518 0.000 1.365 72 E CB 0.013 30.003 29.700 0.485 0.000 1.283 72 E HN 0.344 nan 8.360 nan 0.000 0.490 73 W N 0.451 121.870 121.300 0.199 0.000 2.392 73 W HA -0.141 4.519 4.660 -0.000 0.000 0.279 73 W C 1.786 178.479 176.519 0.289 0.000 1.225 73 W CA 0.098 57.469 57.345 0.044 0.000 1.233 73 W CB -0.428 28.721 29.460 -0.518 0.000 1.122 73 W HN 0.425 nan 8.180 nan 0.000 0.561 74 I N -0.064 120.840 120.570 0.557 0.000 2.614 74 I HA -0.222 3.948 4.170 -0.000 0.000 0.258 74 I C 2.606 179.026 176.117 0.507 0.000 1.189 74 I CA 1.636 63.286 61.300 0.583 0.000 1.462 74 I CB -0.850 37.418 38.000 0.446 0.000 1.092 74 I HN -0.134 nan 8.210 nan 0.000 0.442 75 S N 0.120 116.115 115.700 0.492 0.000 2.343 75 S HA -0.271 4.199 4.470 -0.000 0.000 0.219 75 S C 2.118 176.923 174.600 0.341 0.000 1.033 75 S CA 1.879 60.299 58.200 0.366 0.000 1.014 75 S CB -0.483 62.851 63.200 0.222 0.000 0.915 75 S HN 0.658 nan 8.310 nan 0.000 0.435 76 H N 1.434 120.625 119.070 0.201 0.000 2.352 76 H HA 0.126 4.682 4.556 -0.000 0.000 0.299 76 H C 2.414 177.841 175.328 0.164 0.000 1.097 76 H CA 1.384 57.488 56.048 0.095 0.000 1.311 76 H CB -0.933 28.744 29.762 -0.142 0.000 1.377 76 H HN 0.501 nan 8.280 nan 0.000 0.504 77 A N 0.508 123.585 122.820 0.429 0.000 1.933 77 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 77 A C 2.183 179.974 177.584 0.346 0.000 1.175 77 A CA 1.494 53.744 52.037 0.356 0.000 0.628 77 A CB -0.965 18.289 19.000 0.424 0.000 0.814 77 A HN 0.425 nan 8.150 nan 0.000 0.444 78 F N 0.074 120.179 119.950 0.258 0.000 2.146 78 F HA -0.171 4.356 4.527 -0.000 0.000 0.298 78 F C 2.422 178.397 175.800 0.292 0.000 1.096 78 F CA 1.293 59.443 58.000 0.249 0.000 1.275 78 F CB -0.671 38.428 39.000 0.164 0.000 1.008 78 F HN 0.286 nan 8.300 nan 0.000 0.480 79 c N 0.516 119.178 118.600 0.102 0.000 2.413 79 c HA -0.211 4.358 4.570 -0.000 0.000 0.277 79 c C 2.755 176.908 174.090 0.106 0.000 1.265 79 c CA 1.487 57.843 56.329 0.045 0.000 1.752 79 c CB -1.220 41.371 42.510 0.136 0.000 1.998 79 c HN 0.565 nan 8.230 nan 0.000 0.489 80 Q N -1.248 118.590 119.800 0.063 0.000 2.079 80 Q HA -0.209 4.131 4.340 -0.000 0.000 0.200 80 Q C 2.266 178.434 176.000 0.280 0.000 0.974 80 Q CA 1.586 57.362 55.803 -0.045 0.000 0.840 80 Q CB -0.302 28.183 28.738 -0.422 0.000 0.898 80 Q HN 0.833 nan 8.270 nan 0.000 0.430 81 W N 0.587 121.914 121.300 0.044 0.000 2.338 81 W HA -0.244 4.416 4.660 -0.000 0.000 0.304 81 W C 1.829 178.242 176.519 -0.177 0.000 1.212 81 W CA 1.247 58.571 57.345 -0.034 0.000 1.264 81 W CB -0.400 29.030 29.460 -0.050 0.000 1.142 81 W HN 0.174 nan 8.180 nan 0.000 0.512 82 F N 1.017 120.819 119.950 -0.248 0.000 2.126 82 F HA -0.257 4.270 4.527 -0.000 0.000 0.299 82 F C 2.189 177.880 175.800 -0.182 0.000 1.096 82 F CA 2.486 60.294 58.000 -0.319 0.000 1.255 82 F CB -0.825 37.861 39.000 -0.523 0.000 0.997 82 F HN -0.316 nan 8.300 nan 0.000 0.479 83 V N 1.073 121.029 119.914 0.070 0.000 2.343 83 V HA -0.309 3.811 4.120 -0.000 0.000 0.247 83 V C 2.591 178.620 176.094 -0.109 0.000 1.051 83 V CA 2.325 64.658 62.300 0.055 0.000 1.036 83 V CB -0.817 31.231 31.823 0.375 0.000 0.654 83 V HN 0.352 nan 8.190 nan 0.000 0.451 84 R N -0.197 120.218 120.500 -0.141 0.000 2.092 84 R HA -0.154 4.186 4.340 -0.000 0.000 0.231 84 R C 2.266 178.292 176.300 -0.457 0.000 1.119 84 R CA 1.346 57.219 56.100 -0.378 0.000 0.970 84 R CB -0.093 29.621 30.300 -0.976 0.000 0.864 84 R HN 0.459 nan 8.270 nan 0.000 0.440 85 E N 0.390 120.274 120.200 -0.525 0.000 2.150 85 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 85 E C 1.829 178.222 176.600 -0.345 0.000 0.985 85 E CA 1.145 57.289 56.400 -0.428 0.000 0.814 85 E CB -0.199 29.287 29.700 -0.357 0.000 0.752 85 E HN 0.445 nan 8.360 nan 0.000 0.466 86 A N 1.242 123.796 122.820 -0.443 0.000 1.902 86 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 86 A C 2.525 180.035 177.584 -0.123 0.000 1.181 86 A CA 2.100 53.946 52.037 -0.318 0.000 0.623 86 A CB -0.783 17.984 19.000 -0.388 0.000 0.818 86 A HN 0.224 nan 8.150 nan 0.000 0.443 87 V N -2.469 117.363 119.914 -0.136 0.000 2.591 87 V HA -0.041 4.079 4.120 -0.000 0.000 0.249 87 V C 2.147 178.230 176.094 -0.018 0.000 1.053 87 V CA 1.640 63.908 62.300 -0.054 0.000 1.068 87 V CB -0.773 31.003 31.823 -0.078 0.000 0.689 87 V HN 0.418 nan 8.190 nan 0.000 0.462 88 L N 1.402 122.560 121.223 -0.108 0.000 2.291 88 L HA -0.010 4.329 4.340 -0.000 0.000 0.214 88 L C 2.555 179.382 176.870 -0.072 0.000 1.120 88 L CA 1.796 56.555 54.840 -0.134 0.000 0.799 88 L CB -0.437 41.483 42.059 -0.232 0.000 0.925 88 L HN 0.687 nan 8.230 nan 0.000 0.446 89 T N -5.642 108.921 114.554 0.015 0.000 2.959 89 T HA 0.005 4.355 4.350 -0.000 0.000 0.254 89 T C 0.412 175.216 174.700 0.173 0.000 1.003 89 T CA -0.301 61.849 62.100 0.083 0.000 0.950 89 T CB -0.267 68.595 68.868 -0.009 0.000 1.090 89 T HN 0.044 nan 8.240 nan 0.000 0.503 90 Y N 2.802 123.133 120.300 0.052 0.000 2.620 90 Y HA 0.398 4.948 4.550 -0.000 0.000 0.330 90 Y C 1.453 177.326 175.900 -0.045 0.000 1.186 90 Y CA 0.907 59.007 58.100 -0.002 0.000 1.467 90 Y CB 0.003 38.447 38.460 -0.028 0.000 1.262 90 Y HN 0.461 nan 8.280 nan 0.000 0.550 91 G N 3.672 111.901 108.800 -0.951 0.000 2.176 91 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.253 91 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.253 91 G C 0.208 174.660 174.900 -0.746 0.000 0.979 91 G CA 0.723 45.305 45.100 -0.863 0.000 0.641 91 G HN 0.730 nan 8.290 nan 0.000 0.530 92 Y N -0.280 119.875 120.300 -0.243 0.000 2.678 92 Y HA 0.423 4.973 4.550 -0.000 0.000 0.274 92 Y C 1.390 177.197 175.900 -0.156 0.000 1.114 92 Y CA 0.382 58.386 58.100 -0.161 0.000 1.274 92 Y CB 0.399 38.790 38.460 -0.115 0.000 1.438 92 Y HN 0.234 nan 8.280 nan 0.000 0.493 93 E N 1.310 121.515 120.200 0.009 0.000 2.231 93 E HA 0.121 4.471 4.350 -0.000 0.000 0.277 93 E C 0.842 177.347 176.600 -0.159 0.000 0.999 93 E CA 0.497 56.863 56.400 -0.055 0.000 0.827 93 E CB 1.771 31.456 29.700 -0.024 0.000 1.101 93 E HN 0.324 nan 8.360 nan 0.000 0.393 94 S N 4.575 120.153 115.700 -0.204 0.000 2.359 94 S HA -0.212 4.258 4.470 -0.000 0.000 0.224 94 S C 1.590 175.947 174.600 -0.406 0.000 1.035 94 S CA 1.082 59.097 58.200 -0.308 0.000 1.018 94 S CB -0.400 62.576 63.200 -0.372 0.000 0.876 94 S HN 0.628 nan 8.310 nan 0.000 0.448 95 H N 0.500 119.359 119.070 -0.352 0.000 2.299 95 H HA 0.076 4.632 4.556 -0.000 0.000 0.302 95 H C 2.241 176.870 175.328 -1.166 0.000 1.078 95 H CA 1.892 57.490 56.048 -0.750 0.000 1.323 95 H CB -0.613 28.764 29.762 -0.642 0.000 1.381 95 H HN 0.468 nan 8.280 nan 0.000 0.498 96 M N 0.800 120.091 119.600 -0.516 0.000 2.213 96 M HA -0.116 4.363 4.480 -0.000 0.000 0.263 96 M C 2.008 178.300 176.300 -0.014 0.000 1.062 96 M CA 1.411 56.579 55.300 -0.221 0.000 1.105 96 M CB -0.423 32.170 32.600 -0.012 0.000 1.385 96 M HN 0.057 nan 8.290 nan 0.000 0.417 97 T N -0.124 114.350 114.554 -0.132 0.000 2.737 97 T HA -0.174 4.176 4.350 -0.000 0.000 0.265 97 T C 1.679 176.401 174.700 0.036 0.000 1.038 97 T CA 1.728 63.746 62.100 -0.137 0.000 1.144 97 T CB -0.312 68.327 68.868 -0.381 0.000 0.866 97 T HN 0.596 nan 8.240 nan 0.000 0.434 98 E N 0.389 120.546 120.200 -0.072 0.000 2.085 98 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 98 E C 1.876 178.629 176.600 0.255 0.000 0.994 98 E CA 1.080 57.505 56.400 0.041 0.000 0.801 98 E CB -0.276 29.410 29.700 -0.023 0.000 0.743 98 E HN 0.630 nan 8.360 nan 0.000 0.453 99 F N 0.577 120.627 119.950 0.167 0.000 2.069 99 F HA -0.229 4.298 4.527 -0.000 0.000 0.298 99 F C 2.278 178.195 175.800 0.196 0.000 1.113 99 F CA 0.537 58.656 58.000 0.198 0.000 1.214 99 F CB -0.121 39.026 39.000 0.244 0.000 0.978 99 F HN 0.084 nan 8.300 nan 0.000 0.474 100 L N -0.446 121.027 121.223 0.416 0.000 2.492 100 L HA -0.073 4.267 4.340 -0.000 0.000 0.223 100 L C 1.665 178.637 176.870 0.170 0.000 1.132 100 L CA 0.125 55.111 54.840 0.244 0.000 0.850 100 L CB -0.568 41.552 42.059 0.102 0.000 0.966 100 L HN 0.145 nan 8.230 nan 0.000 0.454 101 N N 0.710 119.557 118.700 0.246 0.000 2.171 101 N HA -0.151 4.589 4.740 -0.000 0.000 0.184 101 N C 1.804 177.387 175.510 0.122 0.000 1.021 101 N CA 1.175 54.330 53.050 0.176 0.000 0.854 101 N CB 0.128 38.717 38.487 0.170 0.000 0.994 101 N HN 0.273 nan 8.380 nan 0.000 0.426 102 K N -0.134 120.352 120.400 0.143 0.000 2.202 102 K HA 0.069 4.389 4.320 -0.000 0.000 0.201 102 K C 0.017 176.677 176.600 0.101 0.000 1.051 102 K CA 0.423 56.776 56.287 0.111 0.000 0.977 102 K CB 0.199 32.769 32.500 0.117 0.000 0.792 102 K HN 0.092 nan 8.250 nan 0.000 0.469 103 L N -1.337 119.963 121.223 0.128 0.000 2.301 103 L HA 0.603 4.942 4.340 -0.000 0.000 0.264 103 L C -1.102 175.824 176.870 0.093 0.000 1.016 103 L CA -1.042 53.858 54.840 0.100 0.000 0.821 103 L CB 1.179 43.293 42.059 0.092 0.000 1.346 103 L HN -0.229 nan 8.230 nan 0.000 0.429 104 D N 0.271 120.692 120.400 0.035 0.000 2.181 104 D HA 0.410 5.050 4.640 -0.000 0.000 0.248 104 D C -1.409 174.894 176.300 0.006 0.000 1.020 104 D CA 0.263 54.247 54.000 -0.027 0.000 0.891 104 D CB 2.037 42.706 40.800 -0.217 0.000 1.187 104 D HN 0.472 nan 8.370 nan 0.000 0.443 105 F N 1.653 121.575 119.950 -0.048 0.000 2.375 105 F HA 0.248 4.774 4.527 -0.000 0.000 0.361 105 F C -0.408 175.351 175.800 -0.068 0.000 1.117 105 F CA -0.733 57.281 58.000 0.024 0.000 1.037 105 F CB 0.640 39.758 39.000 0.198 0.000 1.192 105 F HN 0.216 nan 8.300 nan 0.000 0.452 106 Y N 4.404 124.762 120.300 0.097 0.000 2.393 106 Y HA 0.438 4.988 4.550 -0.000 0.000 0.338 106 Y C -0.229 175.556 175.900 -0.190 0.000 1.029 106 Y CA -0.497 57.593 58.100 -0.018 0.000 1.239 106 Y CB 0.961 39.426 38.460 0.008 0.000 1.170 106 Y HN 0.133 nan 8.280 nan 0.000 0.515 107 V N 6.513 126.464 119.914 0.061 0.000 2.376 107 V HA 0.229 4.349 4.120 -0.000 0.000 0.287 107 V C -0.467 175.624 176.094 -0.006 0.000 1.015 107 V CA -0.906 61.399 62.300 0.009 0.000 0.834 107 V CB 1.636 33.555 31.823 0.160 0.000 1.001 107 V HN 0.616 nan 8.190 nan 0.000 0.428 108 L N 8.159 129.324 121.223 -0.097 0.000 2.272 108 L HA 0.415 4.755 4.340 -0.000 0.000 0.284 108 L C -1.563 175.376 176.870 0.116 0.000 1.045 108 L CA -1.871 52.989 54.840 0.032 0.000 0.842 108 L CB 2.242 44.330 42.059 0.047 0.000 1.224 108 L HN 0.421 nan 8.230 nan 0.000 0.430 109 P HA -0.094 nan 4.420 nan 0.000 0.216 109 P C -0.406 176.982 177.300 0.146 0.000 1.153 109 P CA 0.910 64.150 63.100 0.233 0.000 0.848 109 P CB 0.272 32.206 31.700 0.390 0.000 0.787 110 V N -0.326 119.688 119.914 0.165 0.000 2.532 110 V HA 0.125 4.245 4.120 -0.000 0.000 0.294 110 V C 0.754 176.823 176.094 -0.041 0.000 1.036 110 V CA -0.446 61.860 62.300 0.010 0.000 0.876 110 V CB 1.707 33.563 31.823 0.055 0.000 1.012 110 V HN -0.138 nan 8.190 nan 0.000 0.432 111 L N 3.928 125.114 121.223 -0.061 0.000 2.049 111 L HA 0.270 4.610 4.340 -0.000 0.000 0.203 111 L C 1.396 178.176 176.870 -0.149 0.000 1.074 111 L CA 1.796 56.576 54.840 -0.100 0.000 0.749 111 L CB -0.115 41.833 42.059 -0.185 0.000 0.907 111 L HN 0.720 nan 8.230 nan 0.000 0.439 112 N N 0.238 118.870 118.700 -0.114 0.000 3.188 112 N HA 0.102 4.841 4.740 -0.000 0.000 0.279 112 N C 0.951 176.466 175.510 0.008 0.000 1.213 112 N CA 0.179 53.208 53.050 -0.035 0.000 1.138 112 N CB -0.339 38.182 38.487 0.057 0.000 1.417 112 N HN 0.393 nan 8.380 nan 0.000 0.526 113 I N 0.063 120.533 120.570 -0.166 0.000 2.252 113 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 113 I C 1.245 177.290 176.117 -0.120 0.000 1.102 113 I CA 0.841 61.929 61.300 -0.353 0.000 1.385 113 I CB 0.050 37.548 38.000 -0.836 0.000 1.064 113 I HN 0.273 nan 8.210 nan 0.000 0.414 114 D N 0.994 121.369 120.400 -0.041 0.000 2.117 114 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 114 D C 2.228 178.616 176.300 0.146 0.000 0.987 114 D CA 1.633 55.661 54.000 0.047 0.000 0.829 114 D CB -0.647 40.194 40.800 0.069 0.000 0.961 114 D HN 0.393 nan 8.370 nan 0.000 0.460 115 G N -0.462 108.477 108.800 0.231 0.000 2.402 115 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.216 115 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.216 115 G C 1.589 176.796 174.900 0.512 0.000 1.162 115 G CA 0.487 45.842 45.100 0.425 0.000 0.777 115 G HN 0.239 nan 8.290 nan 0.000 0.539 116 Y N 1.428 121.913 120.300 0.309 0.000 2.145 116 Y HA -0.060 4.490 4.550 -0.000 0.000 0.286 116 Y C 2.629 178.746 175.900 0.360 0.000 1.145 116 Y CA 1.035 59.340 58.100 0.341 0.000 1.148 116 Y CB -0.316 38.288 38.460 0.239 0.000 0.981 116 Y HN 0.183 nan 8.280 nan 0.000 0.507 117 I N -1.219 119.485 120.570 0.224 0.000 2.194 117 I HA -0.384 3.786 4.170 -0.000 0.000 0.246 117 I C 2.044 178.287 176.117 0.211 0.000 1.093 117 I CA 1.790 63.176 61.300 0.144 0.000 1.355 117 I CB -0.616 37.468 38.000 0.140 0.000 1.046 117 I HN 0.211 nan 8.210 nan 0.000 0.413 118 Y N 1.813 122.174 120.300 0.101 0.000 2.293 118 Y HA -0.255 4.295 4.550 -0.000 0.000 0.291 118 Y C 2.910 178.890 175.900 0.133 0.000 1.137 118 Y CA 1.906 60.027 58.100 0.035 0.000 1.202 118 Y CB -0.420 37.938 38.460 -0.170 0.000 0.990 118 Y HN 0.306 nan 8.280 nan 0.000 0.537 119 T N -4.225 110.531 114.554 0.337 0.000 2.995 119 T HA -0.184 4.166 4.350 -0.000 0.000 0.269 119 T C 1.520 176.365 174.700 0.242 0.000 1.091 119 T CA 1.061 63.353 62.100 0.320 0.000 1.128 119 T CB -0.641 68.561 68.868 0.556 0.000 0.891 119 T HN 0.423 nan 8.240 nan 0.000 0.492 120 W N 2.138 123.472 121.300 0.056 0.000 2.576 120 W HA 0.146 4.806 4.660 -0.000 0.000 0.275 120 W C 2.868 179.369 176.519 -0.031 0.000 1.241 120 W CA 1.095 58.448 57.345 0.012 0.000 1.328 120 W CB -0.148 29.203 29.460 -0.181 0.000 1.092 120 W HN 0.429 nan 8.180 nan 0.000 0.586 121 T N -3.664 110.956 114.554 0.111 0.000 3.040 121 T HA 0.154 4.503 4.350 -0.000 0.000 0.252 121 T C 1.535 176.144 174.700 -0.153 0.000 1.064 121 T CA 0.701 62.796 62.100 -0.008 0.000 1.110 121 T CB 0.221 69.073 68.868 -0.026 0.000 0.921 121 T HN -0.221 nan 8.240 nan 0.000 0.480 122 K N 0.495 120.700 120.400 -0.325 0.000 2.737 122 K HA 0.302 4.622 4.320 -0.000 0.000 0.222 122 K C -0.188 176.238 176.600 -0.290 0.000 1.609 122 K CA 0.008 56.028 56.287 -0.444 0.000 0.976 122 K CB -0.273 31.612 32.500 -1.024 0.000 1.947 122 K HN 0.181 nan 8.250 nan 0.000 0.433 123 N N 1.926 120.444 118.700 -0.303 0.000 2.569 123 N HA 0.105 4.845 4.740 -0.000 0.000 0.254 123 N C 0.467 176.035 175.510 0.096 0.000 1.004 123 N CA 0.049 53.099 53.050 0.001 0.000 0.904 123 N CB 1.446 40.078 38.487 0.242 0.000 1.165 123 N HN -0.046 nan 8.380 nan 0.000 0.513 124 R N 3.188 123.682 120.500 -0.010 0.000 2.200 124 R HA 0.085 4.425 4.340 -0.000 0.000 0.234 124 R C 0.938 177.195 176.300 -0.072 0.000 1.127 124 R CA 1.577 57.611 56.100 -0.110 0.000 0.989 124 R CB 0.011 30.158 30.300 -0.256 0.000 0.869 124 R HN 0.540 nan 8.270 nan 0.000 0.459 125 M N -0.604 119.016 119.600 0.033 0.000 2.419 125 M HA 0.088 4.568 4.480 -0.000 0.000 0.252 125 M C -0.366 175.970 176.300 0.059 0.000 1.143 125 M CA -0.364 54.938 55.300 0.004 0.000 0.985 125 M CB -0.558 32.053 32.600 0.019 0.000 1.489 125 M HN 0.176 nan 8.290 nan 0.000 0.484 126 W N 1.849 123.180 121.300 0.052 0.000 2.181 126 W HA 0.014 4.674 4.660 -0.000 0.000 0.335 126 W C 1.018 177.576 176.519 0.066 0.000 1.310 126 W CA 0.685 58.096 57.345 0.110 0.000 1.226 126 W CB 0.827 30.451 29.460 0.274 0.000 1.155 126 W HN 0.326 nan 8.180 nan 0.000 0.565 127 R N 2.693 122.764 120.500 -0.715 0.000 2.302 127 R HA 0.097 4.437 4.340 -0.000 0.000 0.187 127 R C 0.516 176.692 176.300 -0.207 0.000 0.904 127 R CA 0.122 55.991 56.100 -0.386 0.000 1.105 127 R CB 0.214 30.224 30.300 -0.484 0.000 1.239 127 R HN 0.313 nan 8.270 nan 0.000 0.620 128 K N 0.979 121.056 120.400 -0.538 0.000 2.273 128 K HA 0.112 4.432 4.320 -0.000 0.000 0.240 128 K C 0.334 177.123 176.600 0.316 0.000 1.056 128 K CA 0.231 56.484 56.287 -0.057 0.000 0.910 128 K CB 0.570 32.998 32.500 -0.119 0.000 1.196 128 K HN 0.181 nan 8.250 nan 0.000 0.509 129 T N -0.954 113.753 114.554 0.256 0.000 2.689 129 T HA 0.133 4.483 4.350 -0.000 0.000 0.308 129 T C 0.795 175.659 174.700 0.273 0.000 1.021 129 T CA -0.346 61.889 62.100 0.224 0.000 0.973 129 T CB 0.453 69.365 68.868 0.073 0.000 1.113 129 T HN 0.360 nan 8.240 nan 0.000 0.522 130 R N 0.399 120.921 120.500 0.037 0.000 2.613 130 R HA 0.264 4.603 4.340 -0.000 0.000 0.361 130 R C 0.597 176.628 176.300 -0.449 0.000 1.072 130 R CA -0.219 55.786 56.100 -0.159 0.000 1.089 130 R CB -0.190 29.991 30.300 -0.199 0.000 1.343 130 R HN 0.855 nan 8.270 nan 0.000 0.571 131 S N 0.247 115.573 115.700 -0.625 0.000 2.603 131 S HA 0.239 4.709 4.470 -0.000 0.000 0.268 131 S C 0.663 174.802 174.600 -0.769 0.000 1.317 131 S CA -0.477 56.874 58.200 -1.415 0.000 1.012 131 S CB 1.233 63.922 63.200 -0.852 0.000 0.926 131 S HN 0.241 nan 8.310 nan 0.000 0.539 132 T N 0.705 114.823 114.554 -0.726 0.000 2.904 132 T HA 0.407 4.756 4.350 -0.000 0.000 0.290 132 T C -0.432 174.202 174.700 -0.110 0.000 1.018 132 T CA -0.910 61.052 62.100 -0.230 0.000 1.075 132 T CB 0.064 68.911 68.868 -0.034 0.000 0.986 132 T HN 0.651 nan 8.240 nan 0.000 0.523 133 N N 0.763 119.430 118.700 -0.055 0.000 2.342 133 N HA 0.488 5.227 4.740 -0.000 0.000 0.293 133 N C -0.505 174.999 175.510 -0.010 0.000 1.026 133 N CA -0.548 52.492 53.050 -0.017 0.000 0.857 133 N CB 1.943 40.393 38.487 -0.061 0.000 1.256 133 N HN 0.979 nan 8.380 nan 0.000 0.484 134 A N 0.718 123.547 122.820 0.016 0.000 2.545 134 A HA 0.431 4.751 4.320 -0.000 0.000 0.253 134 A C 1.311 178.895 177.584 0.000 0.000 1.074 134 A CA 0.847 52.894 52.037 0.016 0.000 0.760 134 A CB -0.703 18.314 19.000 0.029 0.000 1.005 134 A HN 0.974 nan 8.150 nan 0.000 0.506 135 G N 1.353 110.152 108.800 -0.002 0.000 2.147 135 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.244 135 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.244 135 G C 0.324 175.212 174.900 -0.021 0.000 1.005 135 G CA 0.884 45.979 45.100 -0.008 0.000 0.713 135 G HN 2.027 nan 8.290 nan 0.000 0.515 136 T N -1.899 112.638 114.554 -0.029 0.000 2.889 136 T HA 0.589 4.939 4.350 -0.000 0.000 0.315 136 T C 1.435 176.114 174.700 -0.033 0.000 1.291 136 T CA 1.073 63.150 62.100 -0.040 0.000 1.028 136 T CB 1.055 69.880 68.868 -0.072 0.000 1.235 136 T HN 0.878 nan 8.240 nan 0.000 0.491 137 T N -0.213 114.325 114.554 -0.026 0.000 3.085 137 T HA 0.136 4.486 4.350 -0.000 0.000 0.263 137 T C 1.083 175.771 174.700 -0.020 0.000 1.127 137 T CA 0.138 62.228 62.100 -0.018 0.000 1.103 137 T CB -0.773 68.091 68.868 -0.007 0.000 0.921 137 T HN 0.580 nan 8.240 nan 0.000 0.510 138 c N 2.885 121.466 118.600 -0.031 0.000 2.637 138 c HA 0.457 5.027 4.570 -0.000 0.000 0.418 138 c C 0.625 174.705 174.090 -0.017 0.000 1.319 138 c CA -1.167 55.151 56.329 -0.018 0.000 1.949 138 c CB -0.972 41.504 42.510 -0.057 0.000 2.639 138 c HN 0.473 nan 8.230 nan 0.000 0.594 139 I N 3.094 123.698 120.570 0.057 0.000 2.392 139 I HA 0.639 4.809 4.170 -0.000 0.000 0.295 139 I C 0.678 176.912 176.117 0.195 0.000 0.985 139 I CA 0.818 62.148 61.300 0.049 0.000 1.221 139 I CB 0.563 38.530 38.000 -0.055 0.000 1.366 139 I HN 1.025 nan 8.210 nan 0.000 0.467 140 G N 4.343 113.207 108.800 0.106 0.000 2.675 140 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.686 140 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.686 140 G C -0.697 174.337 174.900 0.223 0.000 1.215 140 G CA -0.954 44.258 45.100 0.188 0.000 0.777 140 G HN 0.641 nan 8.290 nan 0.000 0.638 141 T N 1.132 115.796 114.554 0.183 0.000 2.887 141 T HA 0.528 4.877 4.350 -0.000 0.000 0.288 141 T C -0.532 174.242 174.700 0.124 0.000 1.021 141 T CA -0.401 61.808 62.100 0.182 0.000 1.000 141 T CB 1.861 70.761 68.868 0.054 0.000 1.034 141 T HN 0.732 nan 8.240 nan 0.000 0.467 142 D N 3.460 123.933 120.400 0.122 0.000 2.338 142 D HA 0.152 4.792 4.640 -0.000 0.000 0.255 142 D C -1.159 175.284 176.300 0.239 0.000 1.237 142 D CA -2.157 51.957 54.000 0.190 0.000 0.883 142 D CB 1.344 42.250 40.800 0.177 0.000 1.087 142 D HN 0.101 nan 8.370 nan 0.000 0.485 143 P HA -0.133 nan 4.420 nan 0.000 0.220 143 P C 0.709 178.331 177.300 0.537 0.000 1.148 143 P CA 0.692 63.927 63.100 0.226 0.000 0.803 143 P CB 0.375 32.067 31.700 -0.014 0.000 0.782 144 N N -0.344 118.727 118.700 0.619 0.000 2.313 144 N HA 0.014 4.753 4.740 -0.000 0.000 0.207 144 N C 0.825 176.590 175.510 0.426 0.000 1.141 144 N CA 0.081 53.486 53.050 0.592 0.000 0.830 144 N CB -0.236 38.517 38.487 0.443 0.000 1.008 144 N HN -0.117 nan 8.380 nan 0.000 0.481 145 R N -0.827 119.897 120.500 0.372 0.000 2.565 145 R HA 0.228 4.568 4.340 -0.000 0.000 0.347 145 R C 0.321 176.823 176.300 0.337 0.000 1.010 145 R CA -0.073 56.188 56.100 0.269 0.000 1.126 145 R CB -0.311 30.068 30.300 0.132 0.000 1.331 145 R HN 0.261 nan 8.270 nan 0.000 0.552 146 N N 0.030 118.944 118.700 0.356 0.000 2.203 146 N HA 0.119 4.859 4.740 -0.000 0.000 0.207 146 N C -0.672 174.774 175.510 -0.107 0.000 1.130 146 N CA -0.044 53.105 53.050 0.163 0.000 0.861 146 N CB 0.468 38.926 38.487 -0.049 0.000 1.005 146 N HN -0.108 nan 8.380 nan 0.000 0.507 147 F N 0.727 120.729 119.950 0.087 0.000 2.378 147 F HA 0.180 4.707 4.527 -0.000 0.000 0.325 147 F C 0.955 176.751 175.800 -0.006 0.000 1.097 147 F CA -0.852 57.085 58.000 -0.104 0.000 1.079 147 F CB 0.817 39.767 39.000 -0.082 0.000 1.240 147 F HN -0.126 nan 8.300 nan 0.000 0.519 148 D N 1.856 122.267 120.400 0.017 0.000 2.801 148 D HA 0.368 5.008 4.640 -0.000 0.000 0.232 148 D C -0.885 175.599 176.300 0.306 0.000 1.128 148 D CA 0.215 54.286 54.000 0.119 0.000 1.003 148 D CB -0.433 40.401 40.800 0.056 0.000 1.110 148 D HN 0.529 nan 8.370 nan 0.000 0.477 149 A N 0.953 123.917 122.820 0.240 0.000 2.466 149 A HA 0.595 4.914 4.320 -0.000 0.000 0.291 149 A C 1.004 178.348 177.584 -0.401 0.000 1.234 149 A CA -0.361 51.671 52.037 -0.008 0.000 0.752 149 A CB 0.676 19.839 19.000 0.271 0.000 1.153 149 A HN 0.438 nan 8.150 nan 0.000 0.458 150 G N 1.191 109.584 108.800 -0.678 0.000 2.390 150 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.299 150 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.299 150 G C 0.246 175.082 174.900 -0.106 0.000 1.002 150 G CA 0.681 45.485 45.100 -0.493 0.000 0.979 150 G HN 1.604 nan 8.290 nan 0.000 0.513 151 W N -0.881 120.332 121.300 -0.144 0.000 2.385 151 W HA 0.288 4.948 4.660 -0.000 0.000 0.336 151 W C 1.302 177.790 176.519 -0.051 0.000 1.351 151 W CA 0.528 57.832 57.345 -0.069 0.000 1.295 151 W CB -0.148 29.273 29.460 -0.065 0.000 1.239 151 W HN 0.956 nan 8.180 nan 0.000 0.565 152 c N 4.780 122.883 118.600 -0.829 0.000 4.326 152 c HA -0.323 4.247 4.570 -0.000 0.000 0.284 152 c C 2.148 175.982 174.090 -0.427 0.000 1.419 152 c CA 2.150 57.962 56.329 -0.860 0.000 1.920 152 c CB -2.524 39.039 42.510 -1.579 0.000 1.306 152 c HN 0.936 nan 8.230 nan 0.000 0.786 153 T N -4.175 110.235 114.554 -0.241 0.000 3.043 153 T HA 0.287 4.636 4.350 -0.000 0.000 0.263 153 T C 0.622 175.270 174.700 -0.088 0.000 1.094 153 T CA 1.515 63.537 62.100 -0.131 0.000 1.127 153 T CB 0.327 69.158 68.868 -0.061 0.000 0.905 153 T HN 0.918 nan 8.240 nan 0.000 0.490 154 T N -0.980 113.527 114.554 -0.078 0.000 2.942 154 T HA 0.484 4.834 4.350 -0.000 0.000 0.327 154 T C 0.475 175.148 174.700 -0.045 0.000 1.360 154 T CA 0.355 62.423 62.100 -0.054 0.000 1.055 154 T CB 0.944 69.789 68.868 -0.040 0.000 1.261 154 T HN 0.882 nan 8.240 nan 0.000 0.485 155 G N 1.445 110.218 108.800 -0.044 0.000 2.179 155 G HA2 0.165 4.125 3.960 -0.000 0.000 0.257 155 G HA3 0.165 4.125 3.960 -0.000 0.000 0.257 155 G C 0.193 175.067 174.900 -0.044 0.000 1.010 155 G CA 0.374 45.453 45.100 -0.035 0.000 0.736 155 G HN 1.418 nan 8.290 nan 0.000 0.513 156 A N -1.234 121.541 122.820 -0.075 0.000 2.498 156 A HA 0.917 5.236 4.320 -0.000 0.000 0.298 156 A C -0.036 177.496 177.584 -0.086 0.000 1.075 156 A CA 0.534 52.520 52.037 -0.085 0.000 0.714 156 A CB 1.733 20.645 19.000 -0.148 0.000 1.299 156 A HN 1.499 nan 8.150 nan 0.000 0.407 157 S N -0.645 115.031 115.700 -0.039 0.000 2.565 157 S HA 0.526 4.996 4.470 -0.000 0.000 0.290 157 S C 1.055 175.704 174.600 0.082 0.000 1.150 157 S CA 0.298 58.503 58.200 0.007 0.000 1.058 157 S CB 0.924 64.144 63.200 0.034 0.000 1.032 157 S HN 1.294 nan 8.310 nan 0.000 0.510 158 T N -0.055 114.545 114.554 0.077 0.000 3.086 158 T HA 0.197 4.547 4.350 -0.000 0.000 0.250 158 T C 0.087 174.910 174.700 0.205 0.000 1.074 158 T CA -0.222 61.978 62.100 0.167 0.000 0.988 158 T CB -0.139 68.759 68.868 0.050 0.000 0.988 158 T HN 0.481 nan 8.240 nan 0.000 0.530 159 D N 2.804 123.257 120.400 0.088 0.000 2.317 159 D HA 0.237 4.877 4.640 -0.000 0.000 0.234 159 D C -1.562 174.529 176.300 -0.350 0.000 1.112 159 D CA -2.454 51.484 54.000 -0.103 0.000 0.840 159 D CB 2.257 43.018 40.800 -0.065 0.000 1.078 159 D HN -0.003 nan 8.370 nan 0.000 0.486 160 P HA -0.067 nan 4.420 nan 0.000 0.225 160 P C 1.040 178.094 177.300 -0.410 0.000 1.148 160 P CA 0.474 62.887 63.100 -1.145 0.000 0.779 160 P CB 0.141 31.302 31.700 -0.898 0.000 0.780 161 c N -0.789 117.668 118.600 -0.238 0.000 2.626 161 c HA 0.171 4.741 4.570 -0.000 0.000 0.266 161 c C 0.829 174.873 174.090 -0.077 0.000 1.317 161 c CA -0.109 56.154 56.329 -0.111 0.000 1.716 161 c CB -1.419 41.044 42.510 -0.079 0.000 1.819 161 c HN 0.191 nan 8.230 nan 0.000 0.578 162 D N 0.704 121.060 120.400 -0.074 0.000 2.253 162 D HA 0.131 4.771 4.640 -0.000 0.000 0.249 162 D C 1.050 177.322 176.300 -0.047 0.000 1.049 162 D CA -0.286 53.686 54.000 -0.047 0.000 0.929 162 D CB 0.561 41.349 40.800 -0.020 0.000 1.176 162 D HN 0.139 nan 8.370 nan 0.000 0.437 163 E N -0.163 119.983 120.200 -0.090 0.000 2.268 163 E HA -0.084 4.266 4.350 -0.000 0.000 0.195 163 E C 0.973 177.524 176.600 -0.082 0.000 0.995 163 E CA 0.958 57.271 56.400 -0.146 0.000 0.836 163 E CB 0.015 29.612 29.700 -0.172 0.000 0.763 163 E HN 0.515 nan 8.360 nan 0.000 0.491 164 T N -2.202 112.340 114.554 -0.022 0.000 3.215 164 T HA 0.043 4.392 4.350 -0.000 0.000 0.271 164 T C 0.273 175.018 174.700 0.074 0.000 1.012 164 T CA -0.677 61.434 62.100 0.018 0.000 0.899 164 T CB -0.639 68.218 68.868 -0.018 0.000 1.089 164 T HN -0.057 nan 8.240 nan 0.000 0.552 165 Y N 2.490 122.771 120.300 -0.031 0.000 2.805 165 Y HA 0.151 4.701 4.550 -0.000 0.000 0.331 165 Y C 1.568 177.489 175.900 0.036 0.000 1.241 165 Y CA -1.388 56.705 58.100 -0.012 0.000 1.546 165 Y CB 0.233 38.689 38.460 -0.007 0.000 1.248 165 Y HN 0.541 nan 8.280 nan 0.000 0.559 166 c N 4.261 122.608 118.600 -0.421 0.000 2.618 166 c HA 0.648 5.218 4.570 -0.000 0.000 0.264 166 c C 1.098 175.025 174.090 -0.272 0.000 1.334 166 c CA 0.033 56.186 56.329 -0.294 0.000 1.731 166 c CB -1.559 40.699 42.510 -0.420 0.000 1.852 166 c HN 1.439 nan 8.230 nan 0.000 0.566 167 G N 0.956 109.063 108.800 -1.155 0.000 2.712 167 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.683 167 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.683 167 G C 0.486 175.310 174.900 -0.126 0.000 1.320 167 G CA 0.296 44.994 45.100 -0.671 0.000 0.847 167 G HN 1.176 nan 8.290 nan 0.000 0.553 168 S N -0.650 115.080 115.700 0.050 0.000 2.461 168 S HA 0.578 5.048 4.470 -0.000 0.000 0.228 168 S C 1.115 175.754 174.600 0.065 0.000 1.005 168 S CA 1.804 60.092 58.200 0.147 0.000 0.942 168 S CB 0.135 63.392 63.200 0.095 0.000 0.776 168 S HN 2.513 nan 8.310 nan 0.000 0.514 169 A N 0.084 122.777 122.820 -0.210 0.000 2.586 169 A HA 0.752 5.072 4.320 -0.000 0.000 0.291 169 A C -0.551 176.368 177.584 -1.108 0.000 1.062 169 A CA -0.555 50.987 52.037 -0.824 0.000 0.666 169 A CB 0.124 18.838 19.000 -0.477 0.000 1.281 169 A HN 1.008 nan 8.150 nan 0.000 0.421 170 A N 0.475 122.269 122.820 -1.709 0.000 2.540 170 A HA 0.479 4.799 4.320 -0.000 0.000 0.239 170 A C 0.676 177.851 177.584 -0.682 0.000 1.061 170 A CA 1.194 52.512 52.037 -1.198 0.000 0.758 170 A CB -0.750 17.674 19.000 -0.960 0.000 0.991 170 A HN 1.503 nan 8.150 nan 0.000 0.502 171 E N 0.796 120.636 120.200 -0.600 0.000 2.791 171 E HA -0.254 4.095 4.350 -0.000 0.000 0.271 171 E C 1.165 177.551 176.600 -0.357 0.000 1.044 171 E CA 0.720 56.811 56.400 -0.515 0.000 0.814 171 E CB -2.118 27.290 29.700 -0.487 0.000 1.400 171 E HN 1.056 nan 8.360 nan 0.000 0.423 172 S N -0.609 114.899 115.700 -0.319 0.000 2.423 172 S HA -0.108 4.361 4.470 -0.000 0.000 0.231 172 S C 0.814 175.329 174.600 -0.142 0.000 1.014 172 S CA 0.587 58.665 58.200 -0.204 0.000 0.965 172 S CB 0.229 63.331 63.200 -0.163 0.000 0.785 172 S HN 0.190 nan 8.310 nan 0.000 0.495 173 E N 1.601 121.700 120.200 -0.168 0.000 2.283 173 E HA 0.305 4.655 4.350 -0.000 0.000 0.278 173 E C 0.501 177.029 176.600 -0.121 0.000 1.027 173 E CA -0.278 56.054 56.400 -0.114 0.000 0.843 173 E CB 1.005 30.632 29.700 -0.121 0.000 1.062 173 E HN 0.335 nan 8.360 nan 0.000 0.401 174 K N 1.716 122.086 120.400 -0.050 0.000 2.103 174 K HA -0.213 4.107 4.320 -0.000 0.000 0.207 174 K C 1.449 177.996 176.600 -0.088 0.000 1.048 174 K CA 1.542 57.796 56.287 -0.054 0.000 0.930 174 K CB 0.136 32.633 32.500 -0.006 0.000 0.716 174 K HN 0.334 nan 8.250 nan 0.000 0.444 175 E N -0.345 119.799 120.200 -0.094 0.000 2.072 175 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 175 E C 2.102 178.606 176.600 -0.159 0.000 0.985 175 E CA 1.878 58.208 56.400 -0.117 0.000 0.801 175 E CB -0.273 29.349 29.700 -0.129 0.000 0.750 175 E HN 0.458 nan 8.360 nan 0.000 0.452 176 T N -1.047 113.359 114.554 -0.247 0.000 2.942 176 T HA -0.044 4.306 4.350 -0.000 0.000 0.265 176 T C 1.855 176.291 174.700 -0.441 0.000 1.062 176 T CA 1.009 62.862 62.100 -0.411 0.000 1.139 176 T CB -0.075 68.359 68.868 -0.722 0.000 0.883 176 T HN 0.013 nan 8.240 nan 0.000 0.468 177 K N 1.521 121.719 120.400 -0.337 0.000 2.057 177 K HA 0.041 4.360 4.320 -0.000 0.000 0.207 177 K C 2.587 179.096 176.600 -0.152 0.000 1.049 177 K CA 1.165 57.291 56.287 -0.267 0.000 0.931 177 K CB -0.600 31.780 32.500 -0.200 0.000 0.714 177 K HN 0.397 nan 8.250 nan 0.000 0.440 178 A N 1.326 124.088 122.820 -0.097 0.000 1.902 178 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 178 A C 2.028 179.640 177.584 0.046 0.000 1.181 178 A CA 1.316 53.342 52.037 -0.018 0.000 0.623 178 A CB -0.577 18.412 19.000 -0.019 0.000 0.818 178 A HN 0.389 nan 8.150 nan 0.000 0.443 179 L N -0.310 120.935 121.223 0.037 0.000 2.027 179 L HA 0.024 4.364 4.340 -0.000 0.000 0.206 179 L C 2.643 179.583 176.870 0.117 0.000 1.074 179 L CA 2.168 57.093 54.840 0.140 0.000 0.745 179 L CB -0.952 41.252 42.059 0.242 0.000 0.898 179 L HN 0.327 nan 8.230 nan 0.000 0.433 180 A N -0.836 121.959 122.820 -0.041 0.000 1.902 180 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 180 A C 2.014 179.614 177.584 0.027 0.000 1.181 180 A CA 1.808 53.714 52.037 -0.218 0.000 0.623 180 A CB -0.834 17.799 19.000 -0.613 0.000 0.818 180 A HN 0.513 nan 8.150 nan 0.000 0.443 181 D N -1.100 119.304 120.400 0.006 0.000 2.104 181 D HA -0.143 4.497 4.640 -0.000 0.000 0.194 181 D C 1.619 177.964 176.300 0.075 0.000 0.994 181 D CA 1.303 55.327 54.000 0.041 0.000 0.830 181 D CB -0.438 40.376 40.800 0.023 0.000 0.959 181 D HN 0.467 nan 8.370 nan 0.000 0.452 182 F N 1.124 121.071 119.950 -0.005 0.000 2.134 182 F HA -0.106 4.421 4.527 -0.000 0.000 0.299 182 F C 2.191 177.965 175.800 -0.044 0.000 1.097 182 F CA 1.125 59.114 58.000 -0.018 0.000 1.264 182 F CB -0.160 38.836 39.000 -0.007 0.000 1.001 182 F HN -0.114 nan 8.300 nan 0.000 0.479 183 I N -0.089 120.519 120.570 0.063 0.000 2.252 183 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 183 I C 2.528 178.620 176.117 -0.042 0.000 1.102 183 I CA 1.141 62.423 61.300 -0.030 0.000 1.385 183 I CB -0.501 37.568 38.000 0.115 0.000 1.064 183 I HN 0.055 nan 8.210 nan 0.000 0.414 184 R N 0.718 121.277 120.500 0.099 0.000 2.105 184 R HA -0.142 4.198 4.340 -0.000 0.000 0.239 184 R C 1.787 178.047 176.300 -0.067 0.000 1.135 184 R CA 1.319 57.446 56.100 0.045 0.000 0.967 184 R CB -0.336 30.043 30.300 0.131 0.000 0.861 184 R HN 0.390 nan 8.270 nan 0.000 0.442 185 N N 0.452 119.073 118.700 -0.130 0.000 2.494 185 N HA -0.029 4.711 4.740 -0.000 0.000 0.182 185 N C -0.351 175.010 175.510 -0.248 0.000 1.076 185 N CA 0.637 53.584 53.050 -0.173 0.000 0.908 185 N CB 0.148 38.526 38.487 -0.181 0.000 0.967 185 N HN 0.175 nan 8.380 nan 0.000 0.449 186 N N 0.026 118.531 118.700 -0.324 0.000 2.573 186 N HA 0.103 4.843 4.740 -0.000 0.000 0.262 186 N C -0.140 175.280 175.510 -0.149 0.000 1.029 186 N CA -0.052 52.818 53.050 -0.300 0.000 0.882 186 N CB 1.713 39.841 38.487 -0.599 0.000 1.204 186 N HN -0.199 nan 8.380 nan 0.000 0.519 187 S N 0.041 115.716 115.700 -0.041 0.000 2.409 187 S HA -0.302 4.168 4.470 -0.000 0.000 0.235 187 S C 1.584 176.197 174.600 0.022 0.000 1.289 187 S CA 2.402 60.596 58.200 -0.012 0.000 1.702 187 S CB -0.724 62.469 63.200 -0.011 0.000 2.277 187 S HN 0.798 nan 8.310 nan 0.000 0.660 188 S N -0.328 115.399 115.700 0.046 0.000 2.665 188 S HA 0.383 4.853 4.470 -0.000 0.000 0.240 188 S C 0.434 175.111 174.600 0.127 0.000 1.081 188 S CA -0.276 57.987 58.200 0.105 0.000 0.887 188 S CB -0.085 63.224 63.200 0.182 0.000 0.805 188 S HN 0.478 nan 8.310 nan 0.000 0.486 189 I N 3.153 123.798 120.570 0.125 0.000 2.494 189 I HA 0.197 4.367 4.170 -0.000 0.000 0.289 189 I C 0.932 177.116 176.117 0.113 0.000 1.106 189 I CA -0.188 61.210 61.300 0.164 0.000 1.369 189 I CB 0.722 38.820 38.000 0.164 0.000 1.410 189 I HN 0.140 nan 8.210 nan 0.000 0.523 190 K N 5.079 125.561 120.400 0.136 0.000 2.360 190 K HA 0.426 4.746 4.320 -0.000 0.000 0.196 190 K C 0.066 176.803 176.600 0.229 0.000 1.049 190 K CA 0.112 56.487 56.287 0.147 0.000 1.049 190 K CB 1.140 33.730 32.500 0.150 0.000 0.881 190 K HN 0.654 nan 8.250 nan 0.000 0.542 191 A N 0.579 123.533 122.820 0.223 0.000 2.549 191 A HA 0.576 4.896 4.320 -0.000 0.000 0.297 191 A C -2.074 175.700 177.584 0.318 0.000 1.061 191 A CA -0.641 51.571 52.037 0.291 0.000 0.690 191 A CB 1.217 20.382 19.000 0.275 0.000 1.287 191 A HN 0.139 nan 8.150 nan 0.000 0.402 192 Y N 1.843 122.274 120.300 0.218 0.000 2.338 192 Y HA 0.714 5.264 4.550 -0.000 0.000 0.333 192 Y C -1.547 174.532 175.900 0.299 0.000 0.968 192 Y CA -0.963 57.288 58.100 0.251 0.000 1.123 192 Y CB 1.428 39.988 38.460 0.167 0.000 1.165 192 Y HN 0.601 nan 8.280 nan 0.000 0.452 193 L N 6.205 127.248 121.223 -0.299 0.000 2.376 193 L HA 0.556 4.896 4.340 -0.000 0.000 0.275 193 L C -0.457 176.204 176.870 -0.349 0.000 0.987 193 L CA -0.794 53.969 54.840 -0.128 0.000 0.828 193 L CB 2.190 44.276 42.059 0.046 0.000 1.249 193 L HN 0.640 nan 8.230 nan 0.000 0.409 194 T N 4.246 118.689 114.554 -0.184 0.000 2.841 194 T HA 0.610 4.960 4.350 -0.000 0.000 0.285 194 T C -0.645 174.151 174.700 0.160 0.000 0.991 194 T CA -0.449 61.592 62.100 -0.099 0.000 0.966 194 T CB 0.769 69.547 68.868 -0.149 0.000 0.962 194 T HN 0.254 nan 8.240 nan 0.000 0.438 195 I N 6.148 126.799 120.570 0.134 0.000 2.321 195 I HA 0.442 4.612 4.170 -0.000 0.000 0.291 195 I C 0.616 176.834 176.117 0.169 0.000 0.998 195 I CA -0.537 60.879 61.300 0.194 0.000 1.227 195 I CB 0.828 38.912 38.000 0.141 0.000 1.368 195 I HN 0.712 nan 8.210 nan 0.000 0.466 196 H N 3.357 122.533 119.070 0.177 0.000 2.869 196 H HA 0.717 5.273 4.556 -0.000 0.000 0.342 196 H C -0.366 175.117 175.328 0.258 0.000 1.250 196 H CA -0.617 55.564 56.048 0.221 0.000 1.217 196 H CB 2.641 32.518 29.762 0.193 0.000 1.917 196 H HN 0.631 nan 8.280 nan 0.000 0.586 197 S N -0.098 115.878 115.700 0.459 0.000 2.596 197 S HA 0.490 4.960 4.470 -0.000 0.000 0.270 197 S C -1.492 173.355 174.600 0.412 0.000 1.155 197 S CA -0.900 57.537 58.200 0.395 0.000 0.827 197 S CB 1.733 65.191 63.200 0.430 0.000 1.130 197 S HN 0.622 nan 8.310 nan 0.000 0.467 198 Y N -1.378 119.016 120.300 0.157 0.000 2.650 198 Y HA 0.931 5.481 4.550 -0.000 0.000 0.331 198 Y C 0.782 176.656 175.900 -0.043 0.000 1.082 198 Y CA -0.819 57.293 58.100 0.020 0.000 1.171 198 Y CB 1.366 39.767 38.460 -0.100 0.000 1.326 198 Y HN 0.765 nan 8.280 nan 0.000 0.513 199 S N -1.539 114.171 115.700 0.017 0.000 4.575 199 S HA -0.114 4.356 4.470 -0.000 0.000 0.051 199 S C -0.571 173.896 174.600 -0.222 0.000 0.854 199 S CA 0.068 58.209 58.200 -0.098 0.000 1.004 199 S CB -0.898 62.175 63.200 -0.212 0.000 0.457 199 S HN 0.798 nan 8.310 nan 0.000 0.794 200 Q N 0.267 119.836 119.800 -0.386 0.000 2.455 200 Q HA -0.136 4.204 4.340 -0.000 0.000 0.343 200 Q C -0.736 174.688 176.000 -0.959 0.000 1.458 200 Q CA 1.104 56.260 55.803 -1.080 0.000 0.923 200 Q CB -1.123 27.143 28.738 -0.787 0.000 1.149 200 Q HN 0.624 nan 8.270 nan 0.000 0.357 201 M N 0.867 120.148 119.600 -0.531 0.000 2.531 201 M HA 0.594 5.074 4.480 -0.000 0.000 0.286 201 M C -0.638 175.678 176.300 0.027 0.000 1.232 201 M CA -0.759 54.466 55.300 -0.125 0.000 0.877 201 M CB 2.176 34.688 32.600 -0.148 0.000 1.726 201 M HN 0.152 nan 8.290 nan 0.000 0.463 202 I N 3.347 123.922 120.570 0.010 0.000 2.362 202 I HA 0.462 4.632 4.170 -0.000 0.000 0.289 202 I C -1.050 175.042 176.117 -0.042 0.000 0.994 202 I CA -0.580 60.580 61.300 -0.234 0.000 1.158 202 I CB 1.132 38.875 38.000 -0.427 0.000 1.315 202 I HN 0.477 nan 8.210 nan 0.000 0.451 203 L N 7.120 128.317 121.223 -0.043 0.000 2.334 203 L HA 0.561 4.901 4.340 -0.000 0.000 0.276 203 L C -0.742 176.181 176.870 0.088 0.000 1.014 203 L CA -0.888 53.904 54.840 -0.079 0.000 0.815 203 L CB 1.376 43.339 42.059 -0.160 0.000 1.268 203 L HN 0.490 nan 8.230 nan 0.000 0.428 204 Y N 0.713 121.001 120.300 -0.021 0.000 2.662 204 Y HA 0.774 5.324 4.550 -0.000 0.000 0.335 204 Y C -2.838 172.873 175.900 -0.315 0.000 1.066 204 Y CA -3.616 54.360 58.100 -0.207 0.000 1.116 204 Y CB -0.052 38.243 38.460 -0.275 0.000 1.308 204 Y HN 0.281 nan 8.280 nan 0.000 0.502 205 P HA 0.097 nan 4.420 nan 0.000 0.269 205 P C -1.443 175.572 177.300 -0.476 0.000 1.215 205 P CA 0.460 63.173 63.100 -0.646 0.000 0.780 205 P CB 0.273 31.122 31.700 -1.417 0.000 0.898 206 Y N -0.508 119.616 120.300 -0.293 0.000 2.528 206 Y HA 0.330 4.880 4.550 -0.000 0.000 0.335 206 Y C 1.594 177.307 175.900 -0.312 0.000 1.093 206 Y CA 0.114 57.997 58.100 -0.362 0.000 1.134 206 Y CB 1.639 39.755 38.460 -0.573 0.000 1.253 206 Y HN 0.234 nan 8.280 nan 0.000 0.478 207 S N -0.494 115.171 115.700 -0.059 0.000 2.524 207 S HA -0.054 4.416 4.470 -0.000 0.000 0.222 207 S C 1.108 175.687 174.600 -0.035 0.000 1.040 207 S CA -0.067 58.090 58.200 -0.073 0.000 0.915 207 S CB -0.027 63.158 63.200 -0.024 0.000 0.831 207 S HN 0.766 nan 8.310 nan 0.000 0.492 208 Y N 1.772 122.074 120.300 0.005 0.000 2.511 208 Y HA 0.572 5.122 4.550 -0.000 0.000 0.279 208 Y C 0.150 175.970 175.900 -0.134 0.000 1.157 208 Y CA -0.416 57.657 58.100 -0.045 0.000 1.300 208 Y CB -0.185 38.287 38.460 0.020 0.000 1.052 208 Y HN 0.078 nan 8.280 nan 0.000 0.529 209 D N -2.164 118.008 120.400 -0.380 0.000 2.623 209 D HA 0.215 4.855 4.640 -0.000 0.000 0.241 209 D C -0.671 175.420 176.300 -0.347 0.000 1.241 209 D CA -0.752 53.034 54.000 -0.355 0.000 0.788 209 D CB 0.610 41.187 40.800 -0.372 0.000 1.413 209 D HN -0.031 nan 8.370 nan 0.000 0.429 210 Y N 0.626 120.868 120.300 -0.096 0.000 2.546 210 Y HA 0.069 4.619 4.550 -0.000 0.000 0.287 210 Y C 1.011 176.875 175.900 -0.060 0.000 1.158 210 Y CA -0.032 58.028 58.100 -0.067 0.000 1.307 210 Y CB 0.128 38.561 38.460 -0.045 0.000 1.036 210 Y HN 0.183 nan 8.280 nan 0.000 0.532 211 K N 1.112 121.523 120.400 0.017 0.000 2.380 211 K HA 0.170 4.490 4.320 -0.000 0.000 0.267 211 K C -0.667 175.988 176.600 0.091 0.000 0.990 211 K CA -0.100 56.191 56.287 0.006 0.000 0.946 211 K CB 0.703 33.141 32.500 -0.104 0.000 0.937 211 K HN 0.135 nan 8.250 nan 0.000 0.491 212 L N 2.850 124.140 121.223 0.112 0.000 2.343 212 L HA 0.390 4.730 4.340 -0.000 0.000 0.275 212 L C -1.831 175.146 176.870 0.179 0.000 1.056 212 L CA -2.635 52.289 54.840 0.139 0.000 0.804 212 L CB 1.276 43.393 42.059 0.096 0.000 1.203 212 L HN 0.698 nan 8.230 nan 0.000 0.440 213 P HA 0.045 nan 4.420 nan 0.000 0.269 213 P C 0.015 177.360 177.300 0.074 0.000 1.215 213 P CA -0.197 62.900 63.100 -0.006 0.000 0.780 213 P CB 1.066 32.423 31.700 -0.571 0.000 0.898 214 E N 1.172 121.464 120.200 0.154 0.000 2.118 214 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 214 E C 1.081 177.714 176.600 0.055 0.000 0.992 214 E CA 1.552 58.012 56.400 0.100 0.000 0.804 214 E CB -0.375 29.384 29.700 0.098 0.000 0.741 214 E HN 0.644 nan 8.360 nan 0.000 0.458 215 N N -0.132 118.596 118.700 0.046 0.000 2.455 215 N HA -0.002 4.738 4.740 -0.000 0.000 0.258 215 N C 0.480 175.945 175.510 -0.074 0.000 1.158 215 N CA 0.218 53.266 53.050 -0.004 0.000 0.893 215 N CB 0.026 38.505 38.487 -0.013 0.000 1.173 215 N HN 0.118 nan 8.380 nan 0.000 0.503 216 N N 0.729 119.389 118.700 -0.067 0.000 2.223 216 N HA -0.221 4.519 4.740 -0.000 0.000 0.185 216 N C 1.753 177.187 175.510 -0.126 0.000 1.016 216 N CA 1.233 54.212 53.050 -0.117 0.000 0.863 216 N CB -0.124 38.375 38.487 0.019 0.000 0.983 216 N HN 0.339 nan 8.380 nan 0.000 0.429 217 A N 0.649 123.440 122.820 -0.048 0.000 1.902 217 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 217 A C 2.215 179.763 177.584 -0.060 0.000 1.181 217 A CA 1.540 53.561 52.037 -0.027 0.000 0.623 217 A CB -0.857 18.147 19.000 0.007 0.000 0.818 217 A HN 0.550 nan 8.150 nan 0.000 0.443 218 E N -0.119 120.046 120.200 -0.059 0.000 2.051 218 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 218 E C 1.936 178.455 176.600 -0.135 0.000 0.991 218 E CA 1.164 57.530 56.400 -0.056 0.000 0.799 218 E CB -0.200 29.520 29.700 0.032 0.000 0.748 218 E HN 0.628 nan 8.360 nan 0.000 0.449 219 L N 1.075 122.160 121.223 -0.230 0.000 2.093 219 L HA -0.152 4.187 4.340 -0.000 0.000 0.208 219 L C 2.700 179.325 176.870 -0.408 0.000 1.085 219 L CA 0.928 55.556 54.840 -0.354 0.000 0.755 219 L CB -0.596 40.968 42.059 -0.826 0.000 0.904 219 L HN 0.288 nan 8.230 nan 0.000 0.435 220 N N 0.334 118.794 118.700 -0.400 0.000 2.142 220 N HA -0.183 4.556 4.740 -0.000 0.000 0.186 220 N C 1.555 177.037 175.510 -0.047 0.000 1.023 220 N CA 1.156 54.178 53.050 -0.047 0.000 0.852 220 N CB 0.037 38.599 38.487 0.126 0.000 0.998 220 N HN 0.327 nan 8.380 nan 0.000 0.424 221 N N 1.245 119.891 118.700 -0.090 0.000 2.188 221 N HA -0.126 4.614 4.740 -0.000 0.000 0.184 221 N C 1.732 177.127 175.510 -0.192 0.000 1.018 221 N CA 0.395 53.380 53.050 -0.108 0.000 0.858 221 N CB -0.453 37.991 38.487 -0.072 0.000 0.989 221 N HN 0.248 nan 8.380 nan 0.000 0.426 222 L N 1.191 122.280 121.223 -0.224 0.000 2.027 222 L HA 0.015 4.355 4.340 -0.000 0.000 0.206 222 L C 2.084 178.767 176.870 -0.312 0.000 1.074 222 L CA 1.525 56.212 54.840 -0.255 0.000 0.745 222 L CB -1.048 40.848 42.059 -0.271 0.000 0.898 222 L HN 0.106 nan 8.230 nan 0.000 0.433 223 A N -0.580 122.044 122.820 -0.326 0.000 1.933 223 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 223 A C 2.443 179.551 177.584 -0.794 0.000 1.175 223 A CA 1.923 53.671 52.037 -0.481 0.000 0.628 223 A CB -0.634 18.255 19.000 -0.184 0.000 0.814 223 A HN 0.518 nan 8.150 nan 0.000 0.444 224 K N -0.215 119.647 120.400 -0.897 0.000 2.032 224 K HA -0.136 4.184 4.320 -0.000 0.000 0.209 224 K C 2.095 178.377 176.600 -0.529 0.000 1.048 224 K CA 1.466 57.222 56.287 -0.885 0.000 0.927 224 K CB -0.353 31.907 32.500 -0.400 0.000 0.712 224 K HN 0.353 nan 8.250 nan 0.000 0.441 225 A N 0.739 123.274 122.820 -0.475 0.000 1.929 225 A HA 0.006 4.326 4.320 -0.000 0.000 0.216 225 A C 2.275 179.370 177.584 -0.814 0.000 1.176 225 A CA 1.554 53.238 52.037 -0.589 0.000 0.628 225 A CB -0.620 18.020 19.000 -0.600 0.000 0.816 225 A HN 0.498 nan 8.150 nan 0.000 0.444 226 A N 0.062 122.461 122.820 -0.702 0.000 1.898 226 A HA 0.011 4.331 4.320 -0.000 0.000 0.216 226 A C 2.271 179.621 177.584 -0.390 0.000 1.181 226 A CA 1.999 53.725 52.037 -0.519 0.000 0.620 226 A CB -1.121 17.680 19.000 -0.331 0.000 0.819 226 A HN 1.098 nan 8.150 nan 0.000 0.442 227 V N -1.676 118.007 119.914 -0.386 0.000 2.667 227 V HA -0.137 3.983 4.120 -0.000 0.000 0.252 227 V C 2.157 178.131 176.094 -0.201 0.000 1.065 227 V CA 2.262 64.399 62.300 -0.272 0.000 1.083 227 V CB -0.864 30.882 31.823 -0.129 0.000 0.692 227 V HN 0.552 nan 8.190 nan 0.000 0.468 228 K N 0.754 121.015 120.400 -0.233 0.000 2.026 228 K HA -0.265 4.055 4.320 -0.000 0.000 0.208 228 K C 2.269 178.769 176.600 -0.167 0.000 1.048 228 K CA 2.040 58.225 56.287 -0.171 0.000 0.929 228 K CB -0.203 32.184 32.500 -0.188 0.000 0.713 228 K HN 0.534 nan 8.250 nan 0.000 0.439 229 E N 1.071 121.129 120.200 -0.236 0.000 2.085 229 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 229 E C 1.950 178.481 176.600 -0.115 0.000 0.994 229 E CA 1.233 57.536 56.400 -0.162 0.000 0.801 229 E CB -0.270 29.324 29.700 -0.176 0.000 0.743 229 E HN 0.398 nan 8.360 nan 0.000 0.453 230 L N -0.371 120.760 121.223 -0.153 0.000 2.083 230 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 230 L C 2.163 178.985 176.870 -0.080 0.000 1.083 230 L CA 1.652 56.406 54.840 -0.144 0.000 0.752 230 L CB -0.349 41.524 42.059 -0.309 0.000 0.899 230 L HN 0.260 nan 8.230 nan 0.000 0.433 231 A N -0.878 121.901 122.820 -0.068 0.000 2.121 231 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 231 A C 2.242 179.810 177.584 -0.026 0.000 1.154 231 A CA 1.537 53.568 52.037 -0.012 0.000 0.679 231 A CB -0.992 18.009 19.000 0.002 0.000 0.795 231 A HN 0.635 nan 8.150 nan 0.000 0.458 232 T N -2.031 112.490 114.554 -0.056 0.000 2.962 232 T HA -0.002 4.348 4.350 -0.000 0.000 0.270 232 T C 1.711 176.340 174.700 -0.118 0.000 1.088 232 T CA 1.219 63.279 62.100 -0.067 0.000 1.127 232 T CB -0.365 68.466 68.868 -0.061 0.000 0.883 232 T HN 0.334 nan 8.240 nan 0.000 0.493 233 L N -1.546 119.573 121.223 -0.174 0.000 2.071 233 L HA 0.178 4.518 4.340 -0.000 0.000 0.201 233 L C 1.757 178.271 176.870 -0.593 0.000 1.076 233 L CA 1.217 55.797 54.840 -0.433 0.000 0.755 233 L CB -0.136 41.614 42.059 -0.515 0.000 0.915 233 L HN 0.239 nan 8.230 nan 0.000 0.445 234 Y N -1.272 119.039 120.300 0.018 0.000 2.563 234 Y HA 0.343 4.893 4.550 -0.000 0.000 0.250 234 Y C 1.360 177.277 175.900 0.029 0.000 1.126 234 Y CA 0.114 58.228 58.100 0.024 0.000 1.231 234 Y CB 0.704 39.179 38.460 0.026 0.000 1.288 234 Y HN 0.223 nan 8.280 nan 0.000 0.537 235 G N 0.623 109.492 108.800 0.114 0.000 2.143 235 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.249 235 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.249 235 G C 0.168 175.135 174.900 0.113 0.000 0.981 235 G CA 0.381 45.535 45.100 0.089 0.000 0.665 235 G HN 0.230 nan 8.290 nan 0.000 0.528 236 T N 2.262 116.909 114.554 0.155 0.000 2.853 236 T HA 0.395 4.745 4.350 -0.000 0.000 0.298 236 T C 0.446 175.271 174.700 0.208 0.000 0.978 236 T CA 0.208 62.419 62.100 0.185 0.000 1.152 236 T CB 1.052 70.068 68.868 0.246 0.000 0.914 236 T HN 0.165 nan 8.240 nan 0.000 0.539 237 K N 3.570 124.081 120.400 0.184 0.000 2.262 237 K HA 0.287 4.607 4.320 -0.000 0.000 0.282 237 K C -0.902 175.843 176.600 0.241 0.000 1.066 237 K CA -0.345 56.047 56.287 0.176 0.000 0.901 237 K CB 0.860 33.415 32.500 0.092 0.000 1.089 237 K HN 0.532 nan 8.250 nan 0.000 0.476 238 Y N 0.543 120.865 120.300 0.037 0.000 2.387 238 Y HA 0.189 4.739 4.550 -0.000 0.000 0.336 238 Y C 1.151 177.095 175.900 0.074 0.000 1.067 238 Y CA -0.549 57.574 58.100 0.038 0.000 1.114 238 Y CB 1.602 40.074 38.460 0.020 0.000 1.208 238 Y HN 0.566 nan 8.280 nan 0.000 0.458 239 T N 0.099 114.731 114.554 0.130 0.000 2.923 239 T HA 0.790 5.140 4.350 -0.000 0.000 0.281 239 T C -1.242 173.548 174.700 0.151 0.000 0.995 239 T CA -0.578 61.564 62.100 0.071 0.000 0.985 239 T CB 1.687 70.501 68.868 -0.091 0.000 1.114 239 T HN 0.561 nan 8.240 nan 0.000 0.548 240 Y N -2.778 117.501 120.300 -0.035 0.000 2.641 240 Y HA 0.773 5.322 4.550 -0.000 0.000 0.333 240 Y C -0.316 175.542 175.900 -0.069 0.000 1.174 240 Y CA -0.771 57.303 58.100 -0.042 0.000 1.057 240 Y CB 0.979 39.448 38.460 0.015 0.000 1.322 240 Y HN 1.268 nan 8.280 nan 0.000 0.457 241 G N 0.165 108.925 108.800 -0.067 0.000 2.356 241 G HA2 0.384 4.344 3.960 -0.000 0.000 0.288 241 G HA3 0.384 4.344 3.960 -0.000 0.000 0.288 241 G C -3.583 170.713 174.900 -1.005 0.000 1.302 241 G CA -1.194 43.675 45.100 -0.384 0.000 0.887 241 G HN 0.492 nan 8.290 nan 0.000 0.521 242 P HA 0.219 nan 4.420 nan 0.000 0.268 242 P C 1.252 178.301 177.300 -0.419 0.000 1.204 242 P CA 0.769 63.441 63.100 -0.714 0.000 0.768 242 P CB 0.888 32.406 31.700 -0.304 0.000 0.842 243 G N 2.971 111.558 108.800 -0.356 0.000 2.476 243 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.218 243 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.218 243 G C 1.496 176.264 174.900 -0.220 0.000 1.164 243 G CA 0.974 45.910 45.100 -0.273 0.000 0.768 243 G HN 0.552 nan 8.290 nan 0.000 0.560 244 A N 0.455 123.171 122.820 -0.174 0.000 1.930 244 A HA 0.010 4.329 4.320 -0.000 0.000 0.217 244 A C 2.604 180.210 177.584 0.036 0.000 1.175 244 A CA 2.675 54.623 52.037 -0.148 0.000 0.627 244 A CB -0.812 17.963 19.000 -0.375 0.000 0.815 244 A HN 0.565 nan 8.150 nan 0.000 0.443 245 T N -4.725 109.872 114.554 0.071 0.000 3.051 245 T HA 0.022 4.372 4.350 -0.000 0.000 0.255 245 T C 1.575 176.253 174.700 -0.036 0.000 1.085 245 T CA 1.465 63.621 62.100 0.093 0.000 1.109 245 T CB -0.215 68.688 68.868 0.059 0.000 0.921 245 T HN 0.249 nan 8.240 nan 0.000 0.488 246 T N 1.313 115.796 114.554 -0.119 0.000 3.009 246 T HA 0.383 4.733 4.350 -0.000 0.000 0.258 246 T C 1.535 176.132 174.700 -0.171 0.000 1.063 246 T CA 0.555 62.557 62.100 -0.163 0.000 1.139 246 T CB -0.008 68.727 68.868 -0.222 0.000 0.890 246 T HN 0.388 nan 8.240 nan 0.000 0.471 247 I N -1.416 119.022 120.570 -0.220 0.000 3.809 247 I HA 0.309 4.479 4.170 -0.000 0.000 0.245 247 I C -0.628 175.384 176.117 -0.175 0.000 1.119 247 I CA -0.424 60.695 61.300 -0.301 0.000 1.597 247 I CB 0.906 38.540 38.000 -0.610 0.000 1.605 247 I HN 0.181 nan 8.210 nan 0.000 0.441 248 Y N -1.126 119.140 120.300 -0.057 0.000 2.687 248 Y HA 0.552 5.102 4.550 -0.000 0.000 0.338 248 Y C -3.292 172.566 175.900 -0.071 0.000 1.189 248 Y CA -3.273 54.803 58.100 -0.039 0.000 1.097 248 Y CB -0.729 37.709 38.460 -0.036 0.000 1.342 248 Y HN -0.151 nan 8.280 nan 0.000 0.461 249 P HA 0.453 nan 4.420 nan 0.000 0.265 249 P C -0.808 176.587 177.300 0.158 0.000 1.193 249 P CA 0.545 63.652 63.100 0.011 0.000 0.765 249 P CB 0.731 32.373 31.700 -0.097 0.000 0.823 250 A N 2.364 125.243 122.820 0.098 0.000 2.839 250 A HA 0.599 4.919 4.320 -0.000 0.000 0.303 250 A C -0.112 177.549 177.584 0.128 0.000 1.181 250 A CA -0.409 51.715 52.037 0.145 0.000 0.808 250 A CB 0.159 19.291 19.000 0.221 0.000 1.391 250 A HN 0.530 nan 8.150 nan 0.000 0.433 251 A N 0.462 123.344 122.820 0.104 0.000 2.366 251 A HA 0.640 4.960 4.320 -0.000 0.000 0.249 251 A C 1.530 179.207 177.584 0.155 0.000 1.084 251 A CA 0.693 52.817 52.037 0.144 0.000 0.794 251 A CB -0.023 19.006 19.000 0.048 0.000 1.034 251 A HN 2.664 nan 8.150 nan 0.000 0.491 252 G N -0.088 108.847 108.800 0.224 0.000 2.136 252 G HA2 0.076 4.036 3.960 -0.000 0.000 0.242 252 G HA3 0.076 4.036 3.960 -0.000 0.000 0.242 252 G C 0.702 175.837 174.900 0.392 0.000 0.989 252 G CA 0.516 45.818 45.100 0.337 0.000 0.682 252 G HN 1.850 nan 8.290 nan 0.000 0.522 253 G N -0.209 108.771 108.800 0.300 0.000 2.476 253 G HA2 0.600 4.560 3.960 -0.000 0.000 0.269 253 G HA3 0.600 4.560 3.960 -0.000 0.000 0.269 253 G C 1.185 176.118 174.900 0.055 0.000 1.195 253 G CA 0.847 46.063 45.100 0.193 0.000 0.843 253 G HN 1.221 nan 8.290 nan 0.000 0.545 254 S N 0.357 115.886 115.700 -0.285 0.000 2.428 254 S HA -0.142 4.328 4.470 -0.000 0.000 0.230 254 S C 1.706 176.158 174.600 -0.246 0.000 1.014 254 S CA 1.526 59.297 58.200 -0.715 0.000 0.957 254 S CB -0.148 62.485 63.200 -0.945 0.000 0.784 254 S HN 0.687 nan 8.310 nan 0.000 0.499 255 D N 2.012 122.416 120.400 0.008 0.000 2.117 255 D HA -0.144 4.496 4.640 -0.000 0.000 0.198 255 D C 1.176 177.524 176.300 0.080 0.000 0.982 255 D CA 1.327 55.413 54.000 0.143 0.000 0.828 255 D CB -0.877 40.020 40.800 0.161 0.000 0.967 255 D HN 0.263 nan 8.370 nan 0.000 0.464 256 D N -0.238 120.240 120.400 0.130 0.000 2.144 256 D HA -0.102 4.538 4.640 -0.000 0.000 0.200 256 D C 1.687 178.183 176.300 0.327 0.000 0.978 256 D CA 0.664 54.818 54.000 0.256 0.000 0.833 256 D CB -0.660 40.444 40.800 0.506 0.000 0.961 256 D HN 0.397 nan 8.370 nan 0.000 0.470 257 W N 1.985 123.343 121.300 0.097 0.000 2.355 257 W HA -0.101 4.559 4.660 -0.000 0.000 0.309 257 W C 2.326 178.832 176.519 -0.022 0.000 1.206 257 W CA 2.256 59.642 57.345 0.069 0.000 1.284 257 W CB -0.360 29.145 29.460 0.075 0.000 1.145 257 W HN -0.051 nan 8.180 nan 0.000 0.502 258 A N -0.621 122.070 122.820 -0.215 0.000 1.902 258 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 258 A C 1.893 179.266 177.584 -0.351 0.000 1.181 258 A CA 1.714 53.444 52.037 -0.511 0.000 0.623 258 A CB -1.627 17.044 19.000 -0.547 0.000 0.818 258 A HN 0.586 nan 8.150 nan 0.000 0.443 259 Y N 0.948 121.096 120.300 -0.253 0.000 2.181 259 Y HA -0.204 4.346 4.550 -0.000 0.000 0.288 259 Y C 1.445 177.229 175.900 -0.193 0.000 1.146 259 Y CA 2.099 60.069 58.100 -0.216 0.000 1.164 259 Y CB -0.061 38.258 38.460 -0.235 0.000 0.982 259 Y HN 0.323 nan 8.280 nan 0.000 0.515 260 D N -0.499 119.864 120.400 -0.061 0.000 2.363 260 D HA -0.095 4.545 4.640 -0.000 0.000 0.220 260 D C 1.531 177.653 176.300 -0.296 0.000 0.994 260 D CA 0.578 54.530 54.000 -0.080 0.000 0.890 260 D CB -0.062 40.806 40.800 0.113 0.000 0.906 260 D HN 0.462 nan 8.370 nan 0.000 0.530 261 Q N -0.546 118.956 119.800 -0.496 0.000 2.444 261 Q HA 0.136 4.476 4.340 -0.000 0.000 0.206 261 Q C 1.274 177.056 176.000 -0.364 0.000 0.948 261 Q CA 0.569 56.071 55.803 -0.501 0.000 0.946 261 Q CB 0.786 29.073 28.738 -0.751 0.000 1.027 261 Q HN 0.350 nan 8.270 nan 0.000 0.513 262 G N 1.032 109.597 108.800 -0.392 0.000 2.179 262 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.220 262 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.220 262 G C 0.181 174.864 174.900 -0.361 0.000 0.990 262 G CA -0.302 44.579 45.100 -0.364 0.000 0.646 262 G HN 0.328 nan 8.290 nan 0.000 0.517 263 I N 2.196 122.554 120.570 -0.354 0.000 2.311 263 I HA 0.162 4.331 4.170 -0.000 0.000 0.297 263 I C 1.756 177.686 176.117 -0.311 0.000 1.131 263 I CA 0.148 61.310 61.300 -0.231 0.000 1.289 263 I CB 0.729 38.660 38.000 -0.116 0.000 1.446 263 I HN 0.329 nan 8.210 nan 0.000 0.524 264 K N 4.463 124.615 120.400 -0.413 0.000 2.432 264 K HA -0.044 4.276 4.320 -0.000 0.000 0.196 264 K C -0.452 175.817 176.600 -0.551 0.000 1.038 264 K CA 0.691 56.627 56.287 -0.586 0.000 0.986 264 K CB 0.039 32.139 32.500 -0.666 0.000 0.782 264 K HN 0.355 nan 8.250 nan 0.000 0.485 265 Y N 1.608 121.925 120.300 0.028 0.000 2.587 265 Y HA 0.341 4.891 4.550 -0.000 0.000 0.328 265 Y C -0.460 175.425 175.900 -0.024 0.000 0.980 265 Y CA -1.024 57.075 58.100 -0.002 0.000 1.272 265 Y CB 1.588 40.155 38.460 0.178 0.000 1.094 265 Y HN -0.064 nan 8.280 nan 0.000 0.503 266 S N 4.400 119.988 115.700 -0.186 0.000 2.647 266 S HA 0.799 5.269 4.470 -0.000 0.000 0.300 266 S C -1.447 172.964 174.600 -0.315 0.000 1.129 266 S CA -0.413 57.779 58.200 -0.013 0.000 1.029 266 S CB 0.173 63.449 63.200 0.127 0.000 1.007 266 S HN 0.343 nan 8.310 nan 0.000 0.484 267 F N 1.760 121.858 119.950 0.247 0.000 2.578 267 F HA 0.457 4.984 4.527 -0.000 0.000 0.311 267 F C 0.447 176.351 175.800 0.174 0.000 1.094 267 F CA -0.610 57.502 58.000 0.185 0.000 0.923 267 F CB 2.439 41.573 39.000 0.223 0.000 1.230 267 F HN 0.292 nan 8.300 nan 0.000 0.450 268 T N 3.369 118.085 114.554 0.269 0.000 2.767 268 T HA 0.485 4.835 4.350 -0.000 0.000 0.284 268 T C -0.875 173.925 174.700 0.167 0.000 0.973 268 T CA -0.285 61.929 62.100 0.189 0.000 0.996 268 T CB 0.198 69.062 68.868 -0.007 0.000 0.927 268 T HN 0.147 nan 8.240 nan 0.000 0.456 269 F N 2.603 122.622 119.950 0.115 0.000 2.408 269 F HA 0.360 4.886 4.527 -0.000 0.000 0.344 269 F C 0.927 176.808 175.800 0.135 0.000 1.112 269 F CA -0.921 57.152 58.000 0.122 0.000 1.096 269 F CB 1.162 40.202 39.000 0.066 0.000 1.129 269 F HN 0.343 nan 8.300 nan 0.000 0.486 270 E N 5.388 125.715 120.200 0.212 0.000 2.102 270 E HA 0.329 4.679 4.350 -0.000 0.000 0.263 270 E C -0.166 176.514 176.600 0.134 0.000 0.894 270 E CA -0.246 56.239 56.400 0.141 0.000 0.746 270 E CB 1.557 31.240 29.700 -0.029 0.000 1.129 270 E HN 0.536 nan 8.360 nan 0.000 0.416 271 L N 1.477 122.835 121.223 0.226 0.000 2.682 271 L HA 0.394 4.734 4.340 -0.000 0.000 0.209 271 L C 1.267 178.225 176.870 0.146 0.000 1.195 271 L CA -0.830 54.154 54.840 0.241 0.000 0.869 271 L CB 0.204 42.409 42.059 0.243 0.000 1.599 271 L HN 0.250 nan 8.230 nan 0.000 0.518 272 R N 0.375 120.974 120.500 0.165 0.000 2.784 272 R HA 0.009 4.349 4.340 -0.000 0.000 0.266 272 R C -0.673 175.715 176.300 0.147 0.000 1.044 272 R CA -0.196 55.974 56.100 0.118 0.000 1.151 272 R CB 0.219 30.589 30.300 0.116 0.000 1.037 272 R HN 0.627 nan 8.270 nan 0.000 0.478 273 D N 0.557 120.998 120.400 0.068 0.000 2.489 273 D HA 0.112 4.751 4.640 -0.000 0.000 0.232 273 D C 0.078 176.408 176.300 0.050 0.000 1.230 273 D CA -0.305 53.711 54.000 0.026 0.000 1.101 273 D CB 0.285 41.084 40.800 -0.001 0.000 1.198 273 D HN 0.248 nan 8.370 nan 0.000 0.611 274 K N -1.337 119.057 120.400 -0.010 0.000 2.414 274 K HA 0.430 4.749 4.320 -0.000 0.000 0.204 274 K C 0.306 176.907 176.600 0.001 0.000 1.026 274 K CA 0.270 56.584 56.287 0.045 0.000 1.108 274 K CB 1.320 33.815 32.500 -0.009 0.000 0.855 274 K HN 0.642 nan 8.250 nan 0.000 0.517 275 G N 1.524 110.162 108.800 -0.269 0.000 2.367 275 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.181 275 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.181 275 G C 0.835 175.503 174.900 -0.387 0.000 1.000 275 G CA 0.021 44.874 45.100 -0.411 0.000 0.693 275 G HN 0.236 nan 8.290 nan 0.000 0.480 276 R N -0.429 119.867 120.500 -0.340 0.000 2.080 276 R HA 0.004 4.344 4.340 -0.000 0.000 0.236 276 R C 1.924 177.862 176.300 -0.604 0.000 1.137 276 R CA 2.159 57.992 56.100 -0.444 0.000 0.943 276 R CB -0.207 29.813 30.300 -0.467 0.000 0.846 276 R HN 0.518 nan 8.270 nan 0.000 0.431 277 Y N -1.045 119.102 120.300 -0.254 0.000 2.498 277 Y HA 0.257 4.807 4.550 -0.000 0.000 0.259 277 Y C 1.521 177.189 175.900 -0.387 0.000 1.086 277 Y CA 0.125 58.081 58.100 -0.241 0.000 1.287 277 Y CB 0.827 39.196 38.460 -0.152 0.000 1.146 277 Y HN 0.455 nan 8.280 nan 0.000 0.523 278 G N 1.202 109.646 108.800 -0.593 0.000 2.561 278 G HA2 -0.389 3.570 3.960 -0.000 0.000 0.289 278 G HA3 -0.389 3.570 3.960 -0.000 0.000 0.289 278 G C 0.562 175.074 174.900 -0.646 0.000 1.169 278 G CA 0.705 45.044 45.100 -1.269 0.000 0.980 278 G HN 0.202 nan 8.290 nan 0.000 0.550 279 F N 0.690 120.588 119.950 -0.086 0.000 2.407 279 F HA 0.276 4.802 4.527 -0.000 0.000 0.299 279 F C 2.038 177.763 175.800 -0.126 0.000 1.097 279 F CA 0.594 58.606 58.000 0.020 0.000 1.422 279 F CB 0.047 39.062 39.000 0.026 0.000 1.067 279 F HN 0.130 nan 8.300 nan 0.000 0.539 280 I N 2.071 122.634 120.570 -0.012 0.000 2.664 280 I HA 0.106 4.275 4.170 -0.000 0.000 0.291 280 I C -0.082 176.016 176.117 -0.033 0.000 1.120 280 I CA -0.621 60.617 61.300 -0.103 0.000 1.503 280 I CB -1.255 36.687 38.000 -0.097 0.000 1.506 280 I HN -0.071 nan 8.210 nan 0.000 0.621 281 L N 5.721 126.961 121.223 0.029 0.000 2.455 281 L HA 0.312 4.652 4.340 -0.000 0.000 0.272 281 L C -2.029 174.882 176.870 0.069 0.000 1.174 281 L CA -0.928 53.947 54.840 0.058 0.000 0.869 281 L CB 0.138 42.302 42.059 0.176 0.000 1.130 281 L HN 0.117 nan 8.230 nan 0.000 0.474 282 P HA 0.031 nan 4.420 nan 0.000 0.266 282 P C 0.078 177.364 177.300 -0.023 0.000 1.195 282 P CA 0.025 63.027 63.100 -0.163 0.000 0.768 282 P CB 0.464 31.927 31.700 -0.395 0.000 0.838 283 E N 0.998 121.187 120.200 -0.018 0.000 2.209 283 E HA -0.164 4.185 4.350 -0.000 0.000 0.196 283 E C 1.539 178.050 176.600 -0.148 0.000 0.993 283 E CA 1.545 57.837 56.400 -0.182 0.000 0.819 283 E CB -0.194 29.410 29.700 -0.160 0.000 0.745 283 E HN 0.533 nan 8.360 nan 0.000 0.477 284 S N 0.314 115.949 115.700 -0.108 0.000 2.547 284 S HA -0.111 4.359 4.470 -0.000 0.000 0.235 284 S C 1.624 176.157 174.600 -0.111 0.000 0.980 284 S CA 0.605 58.748 58.200 -0.096 0.000 0.941 284 S CB 0.057 63.207 63.200 -0.084 0.000 0.763 284 S HN 0.237 nan 8.310 nan 0.000 0.532 285 Q N -0.143 119.588 119.800 -0.114 0.000 2.282 285 Q HA 0.369 4.709 4.340 -0.000 0.000 0.206 285 Q C 1.509 177.438 176.000 -0.117 0.000 0.878 285 Q CA -0.113 55.621 55.803 -0.115 0.000 0.944 285 Q CB -0.044 28.649 28.738 -0.075 0.000 1.100 285 Q HN 0.583 nan 8.270 nan 0.000 0.509 286 I N 0.936 121.431 120.570 -0.125 0.000 2.127 286 I HA -0.365 3.805 4.170 -0.000 0.000 0.241 286 I C 2.633 178.588 176.117 -0.269 0.000 1.075 286 I CA 1.573 62.791 61.300 -0.137 0.000 1.334 286 I CB -0.207 37.685 38.000 -0.179 0.000 1.040 286 I HN 0.315 nan 8.210 nan 0.000 0.405 287 Q N 1.055 120.687 119.800 -0.281 0.000 2.030 287 Q HA -0.249 4.091 4.340 -0.000 0.000 0.204 287 Q C 2.319 178.058 176.000 -0.435 0.000 0.986 287 Q CA 2.207 57.729 55.803 -0.468 0.000 0.843 287 Q CB -0.163 28.513 28.738 -0.104 0.000 0.904 287 Q HN 0.531 nan 8.270 nan 0.000 0.420 288 A N -0.022 122.613 122.820 -0.309 0.000 1.902 288 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 288 A C 2.242 179.712 177.584 -0.190 0.000 1.181 288 A CA 1.949 53.755 52.037 -0.385 0.000 0.623 288 A CB -1.030 17.475 19.000 -0.826 0.000 0.818 288 A HN 0.527 nan 8.150 nan 0.000 0.443 289 T N -0.799 113.650 114.554 -0.176 0.000 2.708 289 T HA -0.187 4.163 4.350 -0.000 0.000 0.266 289 T C 1.916 176.575 174.700 -0.068 0.000 1.037 289 T CA 1.662 63.731 62.100 -0.053 0.000 1.146 289 T CB -0.634 68.237 68.868 0.005 0.000 0.865 289 T HN 0.581 nan 8.240 nan 0.000 0.435 290 C N 1.286 120.441 119.300 -0.242 0.000 2.440 290 C HA 0.006 4.466 4.460 -0.000 0.000 0.278 290 C C 2.759 177.624 174.990 -0.208 0.000 1.295 290 C CA 0.269 59.128 59.018 -0.265 0.000 1.738 290 C CB -0.966 26.179 27.740 -0.993 0.000 1.987 290 C HN 0.627 nan 8.230 nan 0.000 0.492 291 E N 1.017 121.059 120.200 -0.263 0.000 2.077 291 E HA -0.226 4.123 4.350 -0.000 0.000 0.193 291 E C 2.242 178.933 176.600 0.151 0.000 0.989 291 E CA 1.579 58.032 56.400 0.088 0.000 0.800 291 E CB -0.254 29.568 29.700 0.202 0.000 0.746 291 E HN 0.798 nan 8.360 nan 0.000 0.452 292 E N 0.364 120.652 120.200 0.147 0.000 2.107 292 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 292 E C 1.836 178.451 176.600 0.025 0.000 0.982 292 E CA 1.379 57.841 56.400 0.103 0.000 0.809 292 E CB -0.268 29.529 29.700 0.161 0.000 0.756 292 E HN 0.009 nan 8.360 nan 0.000 0.459 293 T N 1.284 115.836 114.554 -0.003 0.000 2.788 293 T HA -0.093 4.256 4.350 -0.000 0.000 0.268 293 T C 1.833 176.537 174.700 0.007 0.000 1.044 293 T CA 1.361 63.379 62.100 -0.138 0.000 1.139 293 T CB -0.103 68.478 68.868 -0.478 0.000 0.867 293 T HN 0.125 nan 8.240 nan 0.000 0.454 294 M N 0.918 120.684 119.600 0.277 0.000 2.144 294 M HA -0.036 4.444 4.480 -0.000 0.000 0.260 294 M C 2.211 178.654 176.300 0.239 0.000 1.067 294 M CA 1.394 56.932 55.300 0.396 0.000 1.095 294 M CB -1.252 31.593 32.600 0.410 0.000 1.365 294 M HN 0.302 nan 8.290 nan 0.000 0.406 295 L N -0.909 120.404 121.223 0.149 0.000 2.093 295 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 295 L C 2.677 179.613 176.870 0.111 0.000 1.085 295 L CA 1.084 55.992 54.840 0.114 0.000 0.755 295 L CB -0.980 41.111 42.059 0.053 0.000 0.904 295 L HN 0.256 nan 8.230 nan 0.000 0.435 296 A N 0.350 123.206 122.820 0.059 0.000 1.898 296 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 296 A C 2.175 179.849 177.584 0.151 0.000 1.181 296 A CA 1.126 53.207 52.037 0.073 0.000 0.620 296 A CB -0.389 18.654 19.000 0.072 0.000 0.819 296 A HN 0.235 nan 8.150 nan 0.000 0.442 297 I N 0.080 120.709 120.570 0.098 0.000 2.226 297 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 297 I C 2.184 178.425 176.117 0.207 0.000 1.100 297 I CA 1.631 62.994 61.300 0.104 0.000 1.374 297 I CB -1.133 36.950 38.000 0.137 0.000 1.057 297 I HN 0.378 nan 8.210 nan 0.000 0.413 298 K N -0.349 120.202 120.400 0.252 0.000 2.148 298 K HA -0.207 4.113 4.320 -0.000 0.000 0.204 298 K C 2.198 178.916 176.600 0.196 0.000 1.050 298 K CA 1.141 57.599 56.287 0.285 0.000 0.942 298 K CB -0.298 32.411 32.500 0.348 0.000 0.724 298 K HN 0.228 nan 8.250 nan 0.000 0.446 299 Y N 1.308 121.653 120.300 0.074 0.000 2.200 299 Y HA -0.244 4.305 4.550 -0.000 0.000 0.290 299 Y C 1.994 177.908 175.900 0.024 0.000 1.137 299 Y CA 1.106 59.224 58.100 0.031 0.000 1.163 299 Y CB -0.067 38.381 38.460 -0.020 0.000 0.988 299 Y HN -0.255 nan 8.280 nan 0.000 0.518 300 V N -0.571 119.440 119.914 0.162 0.000 2.343 300 V HA -0.319 3.801 4.120 -0.000 0.000 0.247 300 V C 2.233 178.330 176.094 0.005 0.000 1.051 300 V CA 2.403 64.747 62.300 0.074 0.000 1.036 300 V CB -1.090 30.780 31.823 0.077 0.000 0.654 300 V HN 0.465 nan 8.190 nan 0.000 0.451 301 T N 0.197 114.727 114.554 -0.039 0.000 2.746 301 T HA -0.224 4.125 4.350 -0.000 0.000 0.267 301 T C 1.834 176.315 174.700 -0.365 0.000 1.039 301 T CA 1.978 63.946 62.100 -0.219 0.000 1.142 301 T CB -0.463 68.189 68.868 -0.360 0.000 0.866 301 T HN 0.546 nan 8.240 nan 0.000 0.444 302 N N 0.103 118.632 118.700 -0.284 0.000 2.166 302 N HA -0.124 4.616 4.740 -0.000 0.000 0.186 302 N C 1.607 177.097 175.510 -0.032 0.000 1.019 302 N CA 1.065 54.101 53.050 -0.023 0.000 0.856 302 N CB -0.326 38.230 38.487 0.116 0.000 0.993 302 N HN 0.491 nan 8.380 nan 0.000 0.426 303 Y N 0.269 120.439 120.300 -0.217 0.000 2.133 303 Y HA -0.117 4.432 4.550 -0.000 0.000 0.287 303 Y C 2.109 177.958 175.900 -0.084 0.000 1.134 303 Y CA 1.470 59.474 58.100 -0.159 0.000 1.133 303 Y CB -0.487 37.816 38.460 -0.261 0.000 0.987 303 Y HN -0.070 nan 8.280 nan 0.000 0.502 304 V N 0.319 120.176 119.914 -0.095 0.000 2.392 304 V HA -0.306 3.814 4.120 -0.000 0.000 0.249 304 V C 2.372 178.411 176.094 -0.091 0.000 1.059 304 V CA 1.733 63.920 62.300 -0.189 0.000 1.051 304 V CB -0.949 30.800 31.823 -0.123 0.000 0.658 304 V HN 0.475 nan 8.190 nan 0.000 0.455 305 L N 1.388 122.566 121.223 -0.074 0.000 2.127 305 L HA -0.089 4.251 4.340 -0.000 0.000 0.211 305 L C 2.050 178.891 176.870 -0.048 0.000 1.089 305 L CA 2.328 57.156 54.840 -0.020 0.000 0.757 305 L CB -0.983 41.109 42.059 0.055 0.000 0.899 305 L HN 0.306 nan 8.230 nan 0.000 0.434 306 G N -3.296 105.432 108.800 -0.120 0.000 3.189 306 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.225 306 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.225 306 G C -0.180 174.388 174.900 -0.552 0.000 1.159 306 G CA 0.004 44.938 45.100 -0.277 0.000 0.763 306 G HN 0.589 nan 8.290 nan 0.000 0.549 307 H N -0.457 118.481 119.070 -0.220 0.000 2.779 307 H HA 0.367 4.922 4.556 -0.000 0.000 0.230 307 H C 0.384 175.734 175.328 0.037 0.000 1.365 307 H CA -0.625 55.351 56.048 -0.120 0.000 1.086 307 H CB 0.269 29.904 29.762 -0.212 0.000 2.038 307 H HN 0.069 nan 8.280 nan 0.000 0.558 308 L N 0.000 121.267 121.223 0.074 0.000 2.949 308 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 308 L CA 0.000 54.897 54.840 0.095 0.000 0.813 308 L CB 0.000 42.088 42.059 0.049 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502