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 1fh8_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATTLKEAADG AGRDFGFALD PNRLSEAQYK AIADSEFNLV VAENAMKWDA DATA SEQUENCE TEPSQNSFSF GAGDRVASYA ADTGKELYGH TLVWHSQLPD WAKNLNGSAF DATA SEQUENCE ESAMVNHVTK VADHFEGKVA SWDVVNEAFA DGGGRRQDSA FQQKLGNGYI DATA SEQUENCE ETAFRAARAA DPTAKLcIND YNVEGINAKS NSLYDLVKDF KARGVPLDcV DATA SEQUENCE GFQSHLIVGQ VPGDFRQNLQ RFADLGVDVR ITELDIRMRT PSDATKLATQ DATA SEQUENCE AADYKKVVQA cMQVTRcQGV TVWGITDKYS WVPDVFPGEG AALVWDASYA DATA SEQUENCE KKPAYAAVME AF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 0.000 0.000 1.274 1 A CA 0.000 52.025 52.037 -0.021 0.000 0.836 1 A CB 0.000 18.971 19.000 -0.049 0.000 0.831 2 T N 0.919 115.479 114.554 0.009 0.000 3.023 2 T HA 0.337 4.687 4.350 0.000 0.000 0.253 2 T C 0.552 175.303 174.700 0.085 0.000 1.038 2 T CA 1.359 63.483 62.100 0.041 0.000 0.962 2 T CB -0.152 68.732 68.868 0.026 0.000 1.018 2 T HN 1.416 nan 8.240 nan 0.000 0.521 3 T N -1.415 113.165 114.554 0.043 0.000 2.883 3 T HA 0.585 4.936 4.350 0.000 0.000 0.296 3 T C 0.915 175.559 174.700 -0.094 0.000 1.117 3 T CA -0.828 61.307 62.100 0.059 0.000 1.006 3 T CB 1.182 70.067 68.868 0.029 0.000 1.191 3 T HN -0.099 nan 8.240 nan 0.000 0.508 4 L N 0.508 121.614 121.223 -0.195 0.000 2.217 4 L HA 0.071 4.411 4.340 0.000 0.000 0.211 4 L C 2.870 179.534 176.870 -0.344 0.000 1.107 4 L CA 0.968 55.543 54.840 -0.442 0.000 0.783 4 L CB -0.439 41.217 42.059 -0.673 0.000 0.919 4 L HN 0.803 nan 8.230 nan 0.000 0.442 5 K N 0.888 121.196 120.400 -0.153 0.000 2.002 5 K HA -0.207 4.114 4.320 0.000 0.000 0.209 5 K C 1.870 178.386 176.600 -0.139 0.000 1.048 5 K CA 1.630 57.869 56.287 -0.080 0.000 0.930 5 K CB 0.022 32.512 32.500 -0.016 0.000 0.714 5 K HN 0.346 nan 8.250 nan 0.000 0.438 6 E N -0.026 120.104 120.200 -0.117 0.000 2.110 6 E HA -0.186 4.164 4.350 0.000 0.000 0.193 6 E C 1.974 178.480 176.600 -0.157 0.000 0.988 6 E CA 0.981 57.317 56.400 -0.107 0.000 0.804 6 E CB -0.104 29.556 29.700 -0.066 0.000 0.745 6 E HN 0.426 nan 8.360 nan 0.000 0.458 7 A N 1.621 124.311 122.820 -0.217 0.000 1.902 7 A HA -0.097 4.223 4.320 0.000 0.000 0.217 7 A C 2.399 179.722 177.584 -0.434 0.000 1.181 7 A CA 1.700 53.593 52.037 -0.242 0.000 0.623 7 A CB -0.548 18.320 19.000 -0.221 0.000 0.818 7 A HN 0.289 nan 8.150 nan 0.000 0.443 8 A N 0.028 122.407 122.820 -0.734 0.000 1.873 8 A HA -0.143 4.177 4.320 0.000 0.000 0.215 8 A C 1.789 179.143 177.584 -0.382 0.000 1.186 8 A CA 1.730 53.185 52.037 -0.970 0.000 0.616 8 A CB -0.600 17.901 19.000 -0.832 0.000 0.823 8 A HN 0.459 nan 8.150 nan 0.000 0.442 9 D N -0.012 120.251 120.400 -0.230 0.000 2.106 9 D HA -0.146 4.494 4.640 0.000 0.000 0.191 9 D C 2.057 178.302 176.300 -0.092 0.000 0.997 9 D CA 1.724 55.656 54.000 -0.114 0.000 0.834 9 D CB -0.906 39.847 40.800 -0.077 0.000 0.956 9 D HN 0.442 nan 8.370 nan 0.000 0.448 10 G N 0.535 109.275 108.800 -0.100 0.000 2.462 10 G HA2 -0.157 3.803 3.960 0.000 0.000 0.220 10 G HA3 -0.157 3.803 3.960 0.000 0.000 0.220 10 G C 1.393 176.272 174.900 -0.035 0.000 1.121 10 G CA 0.981 46.046 45.100 -0.059 0.000 0.758 10 G HN 0.415 nan 8.290 nan 0.000 0.559 11 A N -0.206 122.587 122.820 -0.044 0.000 2.307 11 A HA 0.508 4.828 4.320 0.000 0.000 0.218 11 A C 1.854 179.457 177.584 0.031 0.000 1.228 11 A CA 1.040 53.095 52.037 0.029 0.000 0.857 11 A CB -0.473 18.614 19.000 0.145 0.000 0.897 11 A HN 1.518 nan 8.150 nan 0.000 0.495 12 G N -0.061 108.738 108.800 -0.003 0.000 2.249 12 G HA2 -0.244 3.716 3.960 0.000 0.000 0.273 12 G HA3 -0.244 3.716 3.960 0.000 0.000 0.273 12 G C 0.101 175.021 174.900 0.033 0.000 1.036 12 G CA 0.594 45.701 45.100 0.012 0.000 0.824 12 G HN 0.502 nan 8.290 nan 0.000 0.504 13 R N -0.525 119.986 120.500 0.019 0.000 2.905 13 R HA 0.613 4.953 4.340 0.000 0.000 0.260 13 R C -0.775 175.547 176.300 0.037 0.000 1.086 13 R CA -1.066 55.077 56.100 0.072 0.000 0.978 13 R CB 0.714 31.140 30.300 0.210 0.000 1.215 13 R HN 0.158 nan 8.270 nan 0.000 0.480 14 D N 0.535 121.002 120.400 0.111 0.000 2.181 14 D HA 0.368 5.008 4.640 0.000 0.000 0.248 14 D C -0.863 175.590 176.300 0.254 0.000 1.020 14 D CA -0.088 53.988 54.000 0.127 0.000 0.891 14 D CB 1.435 42.300 40.800 0.109 0.000 1.187 14 D HN 0.155 nan 8.370 nan 0.000 0.443 15 F N 1.159 121.161 119.950 0.087 0.000 2.716 15 F HA 0.487 5.014 4.527 0.000 0.000 0.354 15 F C -0.133 175.890 175.800 0.372 0.000 1.168 15 F CA -0.550 57.581 58.000 0.219 0.000 1.045 15 F CB 1.148 40.200 39.000 0.088 0.000 1.311 15 F HN 0.310 nan 8.300 nan 0.000 0.477 16 G N 3.794 112.546 108.800 -0.080 0.000 2.820 16 G HA2 0.678 4.638 3.960 0.000 0.000 0.291 16 G HA3 0.678 4.638 3.960 0.000 0.000 0.291 16 G C -1.736 172.991 174.900 -0.289 0.000 1.323 16 G CA -0.771 44.287 45.100 -0.069 0.000 1.055 16 G HN 0.685 nan 8.290 nan 0.000 0.520 17 F N -2.087 117.467 119.950 -0.659 0.000 2.645 17 F HA 0.793 5.320 4.527 0.000 0.000 0.310 17 F C -0.202 175.267 175.800 -0.552 0.000 1.102 17 F CA -1.652 55.876 58.000 -0.786 0.000 0.952 17 F CB 1.560 39.619 39.000 -1.568 0.000 1.326 17 F HN 0.703 nan 8.300 nan 0.000 0.456 18 A N 3.429 125.861 122.820 -0.648 0.000 2.302 18 A HA 0.578 4.898 4.320 0.000 0.000 0.295 18 A C -1.050 176.133 177.584 -0.669 0.000 1.235 18 A CA -0.468 51.023 52.037 -0.911 0.000 0.876 18 A CB 0.338 18.383 19.000 -1.591 0.000 1.133 18 A HN 0.890 nan 8.150 nan 0.000 0.533 19 L N 2.283 123.074 121.223 -0.721 0.000 2.325 19 L HA 0.609 4.949 4.340 0.000 0.000 0.279 19 L C -0.548 176.222 176.870 -0.166 0.000 1.054 19 L CA -0.193 54.449 54.840 -0.329 0.000 0.804 19 L CB 1.563 43.349 42.059 -0.455 0.000 1.200 19 L HN 0.622 nan 8.230 nan 0.000 0.436 20 D N 5.862 126.248 120.400 -0.022 0.000 2.453 20 D HA 0.357 4.997 4.640 0.000 0.000 0.238 20 D C -1.950 174.270 176.300 -0.133 0.000 1.088 20 D CA -2.200 51.729 54.000 -0.118 0.000 0.854 20 D CB 1.925 42.606 40.800 -0.198 0.000 1.076 20 D HN 0.375 nan 8.370 nan 0.000 0.533 21 P HA -0.190 nan 4.420 nan 0.000 0.217 21 P C 0.747 177.979 177.300 -0.115 0.000 1.148 21 P CA 1.133 64.184 63.100 -0.081 0.000 0.828 21 P CB 0.407 32.092 31.700 -0.025 0.000 0.783 22 N N -0.472 118.141 118.700 -0.146 0.000 2.166 22 N HA -0.110 4.630 4.740 0.000 0.000 0.186 22 N C 1.763 177.121 175.510 -0.254 0.000 1.019 22 N CA 0.486 53.437 53.050 -0.164 0.000 0.856 22 N CB -0.184 38.206 38.487 -0.162 0.000 0.993 22 N HN 0.017 nan 8.380 nan 0.000 0.426 23 R N 1.001 121.234 120.500 -0.446 0.000 2.285 23 R HA 0.024 4.364 4.340 0.000 0.000 0.213 23 R C 1.828 177.859 176.300 -0.449 0.000 1.068 23 R CA 0.295 55.959 56.100 -0.727 0.000 1.004 23 R CB -0.741 28.549 30.300 -1.684 0.000 0.873 23 R HN 0.401 nan 8.270 nan 0.000 0.467 24 L N 1.151 122.259 121.223 -0.191 0.000 2.265 24 L HA -0.149 4.191 4.340 0.000 0.000 0.215 24 L C 2.028 178.897 176.870 -0.002 0.000 1.117 24 L CA 1.527 56.363 54.840 -0.007 0.000 0.782 24 L CB -0.522 41.512 42.059 -0.041 0.000 0.914 24 L HN 0.204 nan 8.230 nan 0.000 0.441 25 S N -1.418 114.254 115.700 -0.047 0.000 2.603 25 S HA -0.128 4.342 4.470 0.000 0.000 0.229 25 S C 0.795 175.388 174.600 -0.012 0.000 0.972 25 S CA 0.018 58.205 58.200 -0.021 0.000 0.935 25 S CB -0.321 62.860 63.200 -0.031 0.000 0.769 25 S HN 0.462 nan 8.310 nan 0.000 0.536 26 E N 0.941 121.133 120.200 -0.014 0.000 2.014 26 E HA 0.592 4.942 4.350 0.000 0.000 0.275 26 E C 1.071 177.695 176.600 0.040 0.000 0.997 26 E CA -0.150 56.263 56.400 0.023 0.000 0.804 26 E CB 0.731 30.463 29.700 0.054 0.000 1.090 26 E HN 0.285 nan 8.360 nan 0.000 0.401 27 A N 4.155 126.977 122.820 0.004 0.000 1.927 27 A HA -0.312 4.008 4.320 0.000 0.000 0.220 27 A C 2.038 179.575 177.584 -0.078 0.000 1.185 27 A CA 1.995 54.021 52.037 -0.019 0.000 0.639 27 A CB -0.427 18.559 19.000 -0.023 0.000 0.820 27 A HN 0.696 nan 8.150 nan 0.000 0.451 28 Q N -1.468 118.237 119.800 -0.158 0.000 2.050 28 Q HA -0.200 4.140 4.340 0.000 0.000 0.202 28 Q C 1.850 177.602 176.000 -0.412 0.000 0.980 28 Q CA 2.326 57.906 55.803 -0.372 0.000 0.840 28 Q CB -0.652 27.695 28.738 -0.652 0.000 0.898 28 Q HN 0.739 nan 8.270 nan 0.000 0.424 29 Y N 0.741 120.816 120.300 -0.375 0.000 2.097 29 Y HA -0.265 4.285 4.550 0.000 0.000 0.282 29 Y C 2.208 177.991 175.900 -0.194 0.000 1.152 29 Y CA 2.455 60.444 58.100 -0.185 0.000 1.136 29 Y CB -0.209 38.262 38.460 0.018 0.000 0.975 29 Y HN 0.136 nan 8.280 nan 0.000 0.498 30 K N 0.021 120.446 120.400 0.041 0.000 2.147 30 K HA -0.139 4.181 4.320 0.000 0.000 0.205 30 K C 2.147 178.699 176.600 -0.081 0.000 1.049 30 K CA 1.023 57.296 56.287 -0.024 0.000 0.936 30 K CB -0.357 32.183 32.500 0.067 0.000 0.722 30 K HN 0.418 nan 8.250 nan 0.000 0.446 31 A N 1.049 123.798 122.820 -0.118 0.000 1.902 31 A HA -0.124 4.196 4.320 0.000 0.000 0.217 31 A C 2.030 179.517 177.584 -0.163 0.000 1.181 31 A CA 1.424 53.392 52.037 -0.114 0.000 0.623 31 A CB -0.481 18.443 19.000 -0.127 0.000 0.818 31 A HN 0.330 nan 8.150 nan 0.000 0.443 32 I N -0.496 119.898 120.570 -0.293 0.000 2.286 32 I HA -0.198 3.972 4.170 0.000 0.000 0.245 32 I C 2.961 178.886 176.117 -0.320 0.000 1.104 32 I CA 0.850 61.917 61.300 -0.389 0.000 1.397 32 I CB -0.364 37.223 38.000 -0.688 0.000 1.072 32 I HN 0.346 nan 8.210 nan 0.000 0.417 33 A N 0.852 123.424 122.820 -0.414 0.000 1.883 33 A HA -0.252 4.068 4.320 0.000 0.000 0.217 33 A C 1.930 179.557 177.584 0.071 0.000 1.186 33 A CA 2.191 53.974 52.037 -0.423 0.000 0.624 33 A CB -0.644 18.014 19.000 -0.570 0.000 0.822 33 A HN 0.332 nan 8.150 nan 0.000 0.444 34 D N -0.089 120.369 120.400 0.097 0.000 2.144 34 D HA -0.106 4.534 4.640 0.000 0.000 0.199 34 D C 2.181 178.523 176.300 0.070 0.000 0.984 34 D CA 1.920 56.001 54.000 0.135 0.000 0.834 34 D CB -0.213 40.642 40.800 0.091 0.000 0.955 34 D HN 0.600 nan 8.370 nan 0.000 0.465 35 S N -1.043 114.664 115.700 0.013 0.000 2.559 35 S HA 0.143 4.613 4.470 0.000 0.000 0.226 35 S C 1.225 175.803 174.600 -0.036 0.000 1.000 35 S CA -0.291 57.907 58.200 -0.002 0.000 0.948 35 S CB 0.556 63.751 63.200 -0.009 0.000 0.870 35 S HN -0.008 nan 8.310 nan 0.000 0.497 36 E N 0.521 120.638 120.200 -0.139 0.000 2.498 36 E HA 0.373 4.723 4.350 0.000 0.000 0.203 36 E C -0.949 175.307 176.600 -0.573 0.000 1.013 36 E CA 0.142 56.329 56.400 -0.355 0.000 0.927 36 E CB 0.422 29.844 29.700 -0.463 0.000 1.012 36 E HN 0.560 nan 8.360 nan 0.000 0.482 37 F N 0.730 120.783 119.950 0.172 0.000 2.613 37 F HA 0.243 4.770 4.527 0.000 0.000 0.314 37 F C 0.848 176.743 175.800 0.159 0.000 1.075 37 F CA -1.197 56.940 58.000 0.228 0.000 0.945 37 F CB 0.910 40.049 39.000 0.231 0.000 1.310 37 F HN -0.248 nan 8.300 nan 0.000 0.467 38 N N 0.651 119.544 118.700 0.322 0.000 2.177 38 N HA 0.313 5.053 4.740 0.000 0.000 0.218 38 N C -0.943 174.654 175.510 0.145 0.000 1.182 38 N CA 0.016 53.171 53.050 0.175 0.000 0.882 38 N CB 1.094 39.639 38.487 0.098 0.000 1.052 38 N HN 0.621 nan 8.380 nan 0.000 0.519 39 L N -0.785 120.549 121.223 0.185 0.000 2.466 39 L HA 0.777 5.117 4.340 0.000 0.000 0.258 39 L C -1.763 175.111 176.870 0.006 0.000 0.973 39 L CA -1.067 53.819 54.840 0.077 0.000 0.826 39 L CB 2.239 44.326 42.059 0.045 0.000 1.372 39 L HN -0.144 nan 8.230 nan 0.000 0.409 40 V N 4.347 124.195 119.914 -0.109 0.000 2.841 40 V HA 0.772 4.892 4.120 0.000 0.000 0.310 40 V C -1.687 174.217 176.094 -0.317 0.000 1.090 40 V CA -0.336 61.741 62.300 -0.371 0.000 0.930 40 V CB 2.371 34.029 31.823 -0.275 0.000 1.014 40 V HN 0.625 nan 8.190 nan 0.000 0.425 41 V N 5.869 125.507 119.914 -0.459 0.000 2.876 41 V HA 0.926 5.047 4.120 0.000 0.000 0.312 41 V C 0.197 176.076 176.094 -0.358 0.000 1.085 41 V CA 0.008 62.147 62.300 -0.269 0.000 0.945 41 V CB 2.099 33.846 31.823 -0.128 0.000 1.017 41 V HN 1.497 nan 8.190 nan 0.000 0.428 42 A N 3.494 126.193 122.820 -0.201 0.000 2.409 42 A HA 0.369 4.689 4.320 0.000 0.000 0.267 42 A C 0.913 178.415 177.584 -0.136 0.000 1.127 42 A CA 0.428 52.367 52.037 -0.164 0.000 0.795 42 A CB 0.357 19.321 19.000 -0.061 0.000 1.061 42 A HN 1.069 nan 8.150 nan 0.000 0.502 43 E N 1.998 122.031 120.200 -0.277 0.000 2.208 43 E HA -0.137 4.213 4.350 0.000 0.000 0.193 43 E C 0.530 177.190 176.600 0.100 0.000 0.988 43 E CA 1.471 57.673 56.400 -0.330 0.000 0.828 43 E CB 0.093 29.507 29.700 -0.476 0.000 0.763 43 E HN 0.787 nan 8.360 nan 0.000 0.478 44 N N -1.733 117.025 118.700 0.097 0.000 1.921 44 N HA 0.086 4.826 4.740 0.000 0.000 0.237 44 N C 1.110 176.721 175.510 0.169 0.000 1.352 44 N CA 0.655 53.815 53.050 0.183 0.000 0.805 44 N CB 0.125 38.700 38.487 0.147 0.000 1.159 44 N HN 0.081 nan 8.380 nan 0.000 0.473 45 A N 1.056 123.942 122.820 0.111 0.000 2.032 45 A HA -0.034 4.286 4.320 0.000 0.000 0.221 45 A C 1.770 179.469 177.584 0.191 0.000 1.165 45 A CA 1.239 53.352 52.037 0.127 0.000 0.645 45 A CB -0.373 18.676 19.000 0.080 0.000 0.807 45 A HN 0.210 nan 8.150 nan 0.000 0.453 46 M N -0.940 118.779 119.600 0.197 0.000 2.404 46 M HA 0.138 4.618 4.480 0.000 0.000 0.271 46 M C -0.084 176.421 176.300 0.342 0.000 1.128 46 M CA 0.027 55.492 55.300 0.276 0.000 0.982 46 M CB 0.356 33.062 32.600 0.177 0.000 1.445 46 M HN 0.150 nan 8.290 nan 0.000 0.495 47 K N 0.065 120.655 120.400 0.317 0.000 2.120 47 K HA 0.003 4.323 4.320 0.000 0.000 0.245 47 K C 0.682 177.545 176.600 0.438 0.000 1.024 47 K CA -0.529 55.975 56.287 0.363 0.000 0.906 47 K CB 0.966 33.684 32.500 0.362 0.000 1.051 47 K HN 0.168 nan 8.250 nan 0.000 0.491 48 W N 3.229 124.672 121.300 0.239 0.000 2.335 48 W HA -0.233 4.427 4.660 0.000 0.000 0.311 48 W C 1.374 177.935 176.519 0.070 0.000 1.213 48 W CA 2.493 59.888 57.345 0.085 0.000 1.274 48 W CB -0.462 28.857 29.460 -0.235 0.000 1.148 48 W HN 0.827 nan 8.180 nan 0.000 0.498 49 D N -0.098 120.519 120.400 0.362 0.000 2.178 49 D HA -0.155 4.485 4.640 0.000 0.000 0.201 49 D C 1.881 178.307 176.300 0.211 0.000 0.980 49 D CA 1.819 55.956 54.000 0.228 0.000 0.842 49 D CB -1.125 39.739 40.800 0.107 0.000 0.948 49 D HN 0.117 nan 8.370 nan 0.000 0.472 50 A N 0.154 123.107 122.820 0.222 0.000 2.123 50 A HA 0.057 4.377 4.320 0.000 0.000 0.214 50 A C 2.201 179.876 177.584 0.153 0.000 1.152 50 A CA 1.610 53.751 52.037 0.174 0.000 0.728 50 A CB -0.429 18.681 19.000 0.183 0.000 0.814 50 A HN 0.454 nan 8.150 nan 0.000 0.464 51 T N -3.899 110.773 114.554 0.197 0.000 3.018 51 T HA 0.216 4.566 4.350 0.000 0.000 0.246 51 T C 0.630 175.312 174.700 -0.029 0.000 1.026 51 T CA 0.578 62.727 62.100 0.082 0.000 1.081 51 T CB 0.095 69.098 68.868 0.225 0.000 0.970 51 T HN 0.326 nan 8.240 nan 0.000 0.475 52 E N 2.380 122.631 120.200 0.085 0.000 3.108 52 E HA 0.256 4.606 4.350 0.000 0.000 0.228 52 E C -2.086 174.677 176.600 0.272 0.000 1.176 52 E CA -2.208 54.121 56.400 -0.117 0.000 0.881 52 E CB 1.607 31.161 29.700 -0.243 0.000 1.354 52 E HN 0.165 nan 8.360 nan 0.000 0.400 53 P HA -0.050 nan 4.420 nan 0.000 0.221 53 P C 0.003 177.424 177.300 0.202 0.000 1.150 53 P CA 0.531 63.764 63.100 0.221 0.000 0.800 53 P CB 0.481 32.227 31.700 0.077 0.000 0.787 54 S N -0.931 114.674 115.700 -0.159 0.000 2.568 54 S HA 0.278 4.748 4.470 0.000 0.000 0.293 54 S C -0.577 173.368 174.600 -1.092 0.000 1.089 54 S CA -0.646 57.181 58.200 -0.623 0.000 0.945 54 S CB 1.814 64.789 63.200 -0.375 0.000 1.077 54 S HN -0.017 nan 8.310 nan 0.000 0.485 55 Q N 1.531 120.292 119.800 -1.731 0.000 2.269 55 Q HA 0.017 4.357 4.340 0.000 0.000 0.300 55 Q C 0.161 175.732 176.000 -0.714 0.000 1.070 55 Q CA 0.715 55.573 55.803 -1.575 0.000 0.957 55 Q CB -0.155 27.899 28.738 -1.139 0.000 1.131 55 Q HN 0.676 nan 8.270 nan 0.000 0.377 56 N N 1.476 119.848 118.700 -0.547 0.000 2.693 56 N HA -0.228 4.512 4.740 0.000 0.000 0.249 56 N C -1.732 173.603 175.510 -0.290 0.000 1.119 56 N CA 1.305 54.181 53.050 -0.290 0.000 0.717 56 N CB -0.820 37.627 38.487 -0.066 0.000 1.071 56 N HN 0.381 nan 8.380 nan 0.000 0.555 57 S N 0.405 115.776 115.700 -0.549 0.000 2.733 57 S HA 0.606 5.076 4.470 0.000 0.000 0.307 57 S C -0.853 173.466 174.600 -0.468 0.000 1.127 57 S CA -0.678 57.331 58.200 -0.318 0.000 1.097 57 S CB -0.008 63.038 63.200 -0.257 0.000 1.003 57 S HN 0.232 nan 8.310 nan 0.000 0.477 58 F N 2.733 122.551 119.950 -0.221 0.000 2.422 58 F HA 0.526 5.053 4.527 0.000 0.000 0.333 58 F C 0.913 176.441 175.800 -0.452 0.000 1.095 58 F CA -0.768 56.961 58.000 -0.452 0.000 1.038 58 F CB 1.888 40.400 39.000 -0.813 0.000 1.156 58 F HN 0.512 nan 8.300 nan 0.000 0.483 59 S N 1.519 117.022 115.700 -0.328 0.000 2.622 59 S HA 0.440 4.911 4.470 0.000 0.000 0.283 59 S C -0.442 174.035 174.600 -0.206 0.000 1.197 59 S CA -0.569 57.526 58.200 -0.175 0.000 1.146 59 S CB -0.424 62.739 63.200 -0.062 0.000 1.007 59 S HN 0.555 nan 8.310 nan 0.000 0.478 60 F N 1.647 121.606 119.950 0.016 0.000 2.727 60 F HA 0.298 4.825 4.527 0.000 0.000 0.302 60 F C 2.274 178.149 175.800 0.124 0.000 1.097 60 F CA -0.353 57.652 58.000 0.007 0.000 1.330 60 F CB 0.017 38.776 39.000 -0.401 0.000 1.084 60 F HN 0.741 nan 8.300 nan 0.000 0.578 61 G N 0.896 109.836 108.800 0.233 0.000 2.586 61 G HA2 -0.355 3.605 3.960 0.000 0.000 0.218 61 G HA3 -0.355 3.605 3.960 0.000 0.000 0.218 61 G C 1.947 176.966 174.900 0.197 0.000 1.216 61 G CA 1.123 46.337 45.100 0.189 0.000 0.786 61 G HN 0.405 nan 8.290 nan 0.000 0.583 62 A N 0.670 123.593 122.820 0.172 0.000 1.902 62 A HA 0.140 4.460 4.320 0.000 0.000 0.217 62 A C 2.750 180.450 177.584 0.194 0.000 1.181 62 A CA 2.261 54.386 52.037 0.147 0.000 0.623 62 A CB -1.159 17.910 19.000 0.114 0.000 0.818 62 A HN 0.675 nan 8.150 nan 0.000 0.443 63 G N -0.372 108.612 108.800 0.306 0.000 2.418 63 G HA2 -0.229 3.731 3.960 0.000 0.000 0.217 63 G HA3 -0.229 3.731 3.960 0.000 0.000 0.217 63 G C 1.137 176.292 174.900 0.425 0.000 1.158 63 G CA 1.186 46.509 45.100 0.371 0.000 0.771 63 G HN 0.456 nan 8.290 nan 0.000 0.545 64 D N 0.134 120.838 120.400 0.506 0.000 2.178 64 D HA -0.065 4.575 4.640 0.000 0.000 0.202 64 D C 2.512 178.961 176.300 0.248 0.000 0.974 64 D CA 0.662 54.913 54.000 0.418 0.000 0.841 64 D CB -0.098 40.898 40.800 0.327 0.000 0.953 64 D HN 0.183 nan 8.370 nan 0.000 0.478 65 R N 0.721 121.339 120.500 0.197 0.000 2.092 65 R HA -0.062 4.279 4.340 0.000 0.000 0.231 65 R C 2.002 178.390 176.300 0.147 0.000 1.119 65 R CA 0.809 56.997 56.100 0.146 0.000 0.970 65 R CB -0.623 29.742 30.300 0.107 0.000 0.864 65 R HN 0.009 nan 8.270 nan 0.000 0.440 66 V N 0.526 120.510 119.914 0.117 0.000 2.358 66 V HA -0.138 3.982 4.120 0.000 0.000 0.246 66 V C 2.304 178.451 176.094 0.088 0.000 1.047 66 V CA 1.819 64.164 62.300 0.075 0.000 1.035 66 V CB -0.795 31.012 31.823 -0.026 0.000 0.658 66 V HN 0.518 nan 8.190 nan 0.000 0.452 67 A N -0.442 122.423 122.820 0.075 0.000 1.902 67 A HA -0.194 4.126 4.320 0.000 0.000 0.217 67 A C 2.490 180.119 177.584 0.076 0.000 1.181 67 A CA 2.203 54.275 52.037 0.059 0.000 0.623 67 A CB -0.690 18.412 19.000 0.170 0.000 0.818 67 A HN 0.496 nan 8.150 nan 0.000 0.443 68 S N -1.612 114.156 115.700 0.114 0.000 2.368 68 S HA -0.169 4.301 4.470 0.000 0.000 0.225 68 S C 1.834 176.486 174.600 0.085 0.000 1.030 68 S CA 1.493 59.747 58.200 0.091 0.000 0.999 68 S CB -0.568 62.696 63.200 0.107 0.000 0.844 68 S HN 0.695 nan 8.310 nan 0.000 0.459 69 Y N 2.538 122.859 120.300 0.035 0.000 2.128 69 Y HA -0.188 4.362 4.550 0.000 0.000 0.284 69 Y C 2.418 178.337 175.900 0.033 0.000 1.154 69 Y CA 1.090 59.215 58.100 0.041 0.000 1.149 69 Y CB -0.940 37.552 38.460 0.053 0.000 0.976 69 Y HN 0.199 nan 8.280 nan 0.000 0.505 70 A N 0.527 123.289 122.820 -0.097 0.000 1.883 70 A HA -0.135 4.186 4.320 0.000 0.000 0.217 70 A C 2.447 179.934 177.584 -0.161 0.000 1.186 70 A CA 2.190 54.129 52.037 -0.164 0.000 0.624 70 A CB -1.560 17.406 19.000 -0.058 0.000 0.822 70 A HN 0.635 nan 8.150 nan 0.000 0.444 71 A N -0.318 122.445 122.820 -0.094 0.000 1.930 71 A HA -0.143 4.177 4.320 0.000 0.000 0.217 71 A C 1.749 179.279 177.584 -0.090 0.000 1.175 71 A CA 1.816 53.810 52.037 -0.071 0.000 0.627 71 A CB -0.523 18.456 19.000 -0.034 0.000 0.815 71 A HN 0.435 nan 8.150 nan 0.000 0.443 72 D N -0.568 119.765 120.400 -0.110 0.000 2.219 72 D HA -0.075 4.565 4.640 0.000 0.000 0.205 72 D C 1.791 178.003 176.300 -0.148 0.000 0.970 72 D CA 1.850 55.789 54.000 -0.102 0.000 0.851 72 D CB -0.199 40.564 40.800 -0.062 0.000 0.943 72 D HN 0.615 nan 8.370 nan 0.000 0.488 73 T N -3.772 110.624 114.554 -0.265 0.000 3.092 73 T HA 0.393 4.743 4.350 0.000 0.000 0.258 73 T C 1.336 175.947 174.700 -0.149 0.000 1.031 73 T CA 0.252 62.209 62.100 -0.239 0.000 0.925 73 T CB 0.515 69.132 68.868 -0.418 0.000 1.036 73 T HN 0.123 nan 8.240 nan 0.000 0.544 74 G N 1.840 110.568 108.800 -0.121 0.000 2.272 74 G HA2 -0.239 3.721 3.960 0.000 0.000 0.280 74 G HA3 -0.239 3.721 3.960 0.000 0.000 0.280 74 G C -0.276 174.594 174.900 -0.050 0.000 1.067 74 G CA 0.099 45.157 45.100 -0.069 0.000 0.902 74 G HN 0.690 nan 8.290 nan 0.000 0.500 75 K N -0.379 119.981 120.400 -0.065 0.000 2.221 75 K HA 0.511 4.831 4.320 0.000 0.000 0.243 75 K C 0.298 176.887 176.600 -0.019 0.000 0.968 75 K CA -0.868 55.409 56.287 -0.016 0.000 0.846 75 K CB 1.877 34.384 32.500 0.013 0.000 1.141 75 K HN 0.287 nan 8.250 nan 0.000 0.434 76 E N 1.969 122.172 120.200 0.005 0.000 2.383 76 E HA 0.076 4.426 4.350 0.000 0.000 0.264 76 E C -1.060 175.525 176.600 -0.024 0.000 1.050 76 E CA -0.247 56.152 56.400 -0.002 0.000 0.896 76 E CB 0.690 30.406 29.700 0.028 0.000 0.982 76 E HN 0.324 nan 8.360 nan 0.000 0.424 77 L N 5.585 126.772 121.223 -0.058 0.000 2.287 77 L HA 0.321 4.661 4.340 0.000 0.000 0.287 77 L C -1.431 175.350 176.870 -0.149 0.000 1.022 77 L CA -0.782 53.987 54.840 -0.118 0.000 0.814 77 L CB 0.779 42.738 42.059 -0.166 0.000 1.217 77 L HN 0.654 nan 8.230 nan 0.000 0.420 78 Y N 3.424 123.560 120.300 -0.273 0.000 2.335 78 Y HA 0.573 5.123 4.550 0.000 0.000 0.338 78 Y C 0.451 176.097 175.900 -0.424 0.000 0.977 78 Y CA -0.523 57.404 58.100 -0.289 0.000 1.114 78 Y CB 1.876 40.233 38.460 -0.172 0.000 1.182 78 Y HN 0.579 nan 8.280 nan 0.000 0.463 79 G N 3.675 111.870 108.800 -1.007 0.000 2.338 79 G HA2 0.365 4.325 3.960 0.000 0.000 0.298 79 G HA3 0.365 4.325 3.960 0.000 0.000 0.298 79 G C -1.883 172.823 174.900 -0.324 0.000 1.140 79 G CA -0.242 44.158 45.100 -1.166 0.000 0.860 79 G HN 0.804 nan 8.290 nan 0.000 0.470 80 H N 0.284 119.330 119.070 -0.040 0.000 3.018 80 H HA 0.626 5.183 4.556 0.000 0.000 0.334 80 H C -0.603 174.878 175.328 0.256 0.000 0.983 80 H CA -0.212 55.942 56.048 0.178 0.000 1.363 80 H CB 2.032 31.920 29.762 0.210 0.000 1.668 80 H HN 0.686 nan 8.280 nan 0.000 0.513 81 T N 3.849 118.426 114.554 0.039 0.000 2.821 81 T HA 0.299 4.649 4.350 0.000 0.000 0.306 81 T C -0.176 174.589 174.700 0.108 0.000 1.313 81 T CA -0.624 61.474 62.100 -0.003 0.000 1.012 81 T CB 1.125 69.711 68.868 -0.470 0.000 1.298 81 T HN 0.536 nan 8.240 nan 0.000 0.502 82 L N 1.272 122.516 121.223 0.034 0.000 2.445 82 L HA 0.501 4.841 4.340 0.000 0.000 0.207 82 L C -0.156 176.800 176.870 0.144 0.000 1.053 82 L CA 0.127 54.949 54.840 -0.029 0.000 0.841 82 L CB 0.824 42.682 42.059 -0.335 0.000 1.074 82 L HN 0.351 nan 8.230 nan 0.000 0.479 83 V N -0.307 119.632 119.914 0.042 0.000 2.482 83 V HA 0.379 4.499 4.120 0.000 0.000 0.295 83 V C -1.661 174.463 176.094 0.051 0.000 1.026 83 V CA -0.501 61.759 62.300 -0.066 0.000 0.856 83 V CB 2.161 33.802 31.823 -0.304 0.000 1.001 83 V HN 0.208 nan 8.190 nan 0.000 0.424 84 W N 5.490 126.728 121.300 -0.104 0.000 3.372 84 W HA 0.468 5.128 4.660 0.000 0.000 0.315 84 W C 0.949 177.565 176.519 0.161 0.000 1.223 84 W CA -0.954 56.400 57.345 0.015 0.000 1.202 84 W CB 1.298 30.739 29.460 -0.031 0.000 1.367 84 W HN 0.792 nan 8.180 nan 0.000 0.531 85 H N 1.247 120.357 119.070 0.068 0.000 2.495 85 H HA 0.105 4.661 4.556 0.000 0.000 0.287 85 H C 0.223 175.253 175.328 -0.497 0.000 1.033 85 H CA 1.069 57.061 56.048 -0.094 0.000 1.307 85 H CB -0.024 29.708 29.762 -0.050 0.000 1.401 85 H HN 0.115 nan 8.280 nan 0.000 0.555 86 S N 0.079 114.684 115.700 -1.826 0.000 2.654 86 S HA 0.157 4.627 4.470 0.000 0.000 0.283 86 S C 0.020 173.962 174.600 -1.097 0.000 1.180 86 S CA -0.454 56.770 58.200 -1.627 0.000 1.021 86 S CB 0.787 62.630 63.200 -2.261 0.000 1.018 86 S HN 0.558 nan 8.310 nan 0.000 0.532 87 Q N -0.142 119.276 119.800 -0.637 0.000 2.453 87 Q HA -0.221 4.119 4.340 0.000 0.000 0.294 87 Q C -1.145 174.715 176.000 -0.234 0.000 1.295 87 Q CA 0.294 55.926 55.803 -0.285 0.000 0.853 87 Q CB -1.365 27.334 28.738 -0.064 0.000 1.193 87 Q HN 0.470 nan 8.270 nan 0.000 0.461 88 L N 1.184 122.178 121.223 -0.381 0.000 2.272 88 L HA 0.508 4.848 4.340 0.000 0.000 0.289 88 L C -2.073 174.459 176.870 -0.564 0.000 1.032 88 L CA -1.981 52.517 54.840 -0.570 0.000 0.810 88 L CB 0.886 42.573 42.059 -0.620 0.000 1.205 88 L HN -0.128 nan 8.230 nan 0.000 0.422 89 P HA 0.060 nan 4.420 nan 0.000 0.269 89 P C -0.361 176.607 177.300 -0.553 0.000 1.209 89 P CA -0.080 62.736 63.100 -0.475 0.000 0.776 89 P CB 0.809 32.309 31.700 -0.334 0.000 0.876 90 D N 1.387 121.618 120.400 -0.282 0.000 2.190 90 D HA -0.164 4.476 4.640 0.000 0.000 0.200 90 D C 1.898 178.100 176.300 -0.164 0.000 0.992 90 D CA 1.300 55.175 54.000 -0.208 0.000 0.854 90 D CB -0.496 40.251 40.800 -0.089 0.000 0.936 90 D HN 0.629 nan 8.370 nan 0.000 0.462 91 W N 1.189 122.426 121.300 -0.106 0.000 2.363 91 W HA -0.053 4.607 4.660 0.000 0.000 0.296 91 W C 1.810 178.289 176.519 -0.067 0.000 1.212 91 W CA 1.019 58.321 57.345 -0.071 0.000 1.260 91 W CB -0.902 28.532 29.460 -0.043 0.000 1.131 91 W HN -0.044 nan 8.180 nan 0.000 0.530 92 A N 1.775 124.041 122.820 -0.923 0.000 1.897 92 A HA -0.118 4.202 4.320 0.000 0.000 0.215 92 A C 2.129 179.506 177.584 -0.345 0.000 1.181 92 A CA 1.626 53.146 52.037 -0.861 0.000 0.620 92 A CB -0.702 17.354 19.000 -1.572 0.000 0.821 92 A HN 0.304 nan 8.150 nan 0.000 0.443 93 K N 0.077 120.208 120.400 -0.448 0.000 2.209 93 K HA -0.089 4.232 4.320 0.000 0.000 0.204 93 K C 0.920 177.349 176.600 -0.284 0.000 1.048 93 K CA 1.214 57.259 56.287 -0.404 0.000 0.940 93 K CB -0.159 32.118 32.500 -0.372 0.000 0.729 93 K HN 0.330 nan 8.250 nan 0.000 0.451 94 N N 0.527 119.130 118.700 -0.161 0.000 2.521 94 N HA 0.034 4.774 4.740 0.000 0.000 0.188 94 N C 0.255 175.743 175.510 -0.037 0.000 1.146 94 N CA 0.532 53.533 53.050 -0.083 0.000 0.893 94 N CB 0.111 38.589 38.487 -0.015 0.000 0.975 94 N HN 0.114 nan 8.380 nan 0.000 0.451 95 L N 0.528 121.749 121.223 -0.003 0.000 2.387 95 L HA 0.347 4.687 4.340 0.000 0.000 0.266 95 L C 0.004 176.862 176.870 -0.019 0.000 1.059 95 L CA -0.834 54.058 54.840 0.087 0.000 0.801 95 L CB 1.127 43.346 42.059 0.267 0.000 1.223 95 L HN 0.164 nan 8.230 nan 0.000 0.456 96 N N -0.975 117.750 118.700 0.042 0.000 3.020 96 N HA 0.646 5.386 4.740 0.000 0.000 0.248 96 N C -0.199 175.356 175.510 0.074 0.000 1.480 96 N CA -0.116 52.915 53.050 -0.033 0.000 0.874 96 N CB 0.859 39.282 38.487 -0.106 0.000 1.433 96 N HN 0.802 nan 8.380 nan 0.000 0.530 97 G N 0.097 108.929 108.800 0.052 0.000 2.574 97 G HA2 -0.341 3.619 3.960 0.000 0.000 0.282 97 G HA3 -0.341 3.619 3.960 0.000 0.000 0.282 97 G C 0.930 175.912 174.900 0.136 0.000 1.257 97 G CA 1.487 46.635 45.100 0.081 0.000 0.956 97 G HN 1.770 nan 8.290 nan 0.000 0.560 98 S N -0.205 115.559 115.700 0.106 0.000 2.419 98 S HA 0.113 4.583 4.470 0.000 0.000 0.235 98 S C 2.635 177.309 174.600 0.123 0.000 1.019 98 S CA 2.135 60.401 58.200 0.109 0.000 0.982 98 S CB -0.568 62.679 63.200 0.080 0.000 0.789 98 S HN 2.042 nan 8.310 nan 0.000 0.490 99 A N 1.305 124.203 122.820 0.129 0.000 1.902 99 A HA 0.075 4.395 4.320 0.000 0.000 0.217 99 A C 1.927 179.625 177.584 0.191 0.000 1.181 99 A CA 1.383 53.506 52.037 0.143 0.000 0.623 99 A CB -0.981 18.097 19.000 0.130 0.000 0.818 99 A HN 0.555 nan 8.150 nan 0.000 0.443 100 F N 0.611 120.593 119.950 0.053 0.000 2.128 100 F HA -0.075 4.452 4.527 0.000 0.000 0.295 100 F C 2.207 178.070 175.800 0.105 0.000 1.100 100 F CA 1.935 59.954 58.000 0.031 0.000 1.260 100 F CB -0.275 38.676 39.000 -0.081 0.000 1.009 100 F HN 0.409 nan 8.300 nan 0.000 0.476 101 E N -0.734 119.551 120.200 0.142 0.000 2.118 101 E HA -0.243 4.107 4.350 0.000 0.000 0.195 101 E C 2.356 178.991 176.600 0.058 0.000 0.992 101 E CA 1.285 57.743 56.400 0.095 0.000 0.804 101 E CB -0.331 29.468 29.700 0.164 0.000 0.741 101 E HN 0.402 nan 8.360 nan 0.000 0.458 102 S N -0.359 115.390 115.700 0.081 0.000 2.356 102 S HA -0.161 4.309 4.470 0.000 0.000 0.223 102 S C 2.010 176.674 174.600 0.108 0.000 1.032 102 S CA 1.282 59.536 58.200 0.090 0.000 1.005 102 S CB -0.274 62.985 63.200 0.098 0.000 0.867 102 S HN 0.444 nan 8.310 nan 0.000 0.449 103 A N 1.579 124.472 122.820 0.122 0.000 1.902 103 A HA -0.075 4.245 4.320 0.000 0.000 0.217 103 A C 2.263 180.000 177.584 0.255 0.000 1.181 103 A CA 1.819 54.006 52.037 0.250 0.000 0.623 103 A CB -0.731 18.469 19.000 0.334 0.000 0.818 103 A HN 0.695 nan 8.150 nan 0.000 0.443 104 M N -0.343 119.339 119.600 0.136 0.000 2.099 104 M HA -0.116 4.364 4.480 0.000 0.000 0.262 104 M C 1.908 178.283 176.300 0.124 0.000 1.067 104 M CA 1.957 57.409 55.300 0.255 0.000 1.124 104 M CB -0.209 32.522 32.600 0.218 0.000 1.353 104 M HN 0.200 nan 8.290 nan 0.000 0.410 105 V N 1.232 121.200 119.914 0.090 0.000 2.343 105 V HA -0.298 3.822 4.120 0.000 0.000 0.247 105 V C 2.271 178.382 176.094 0.028 0.000 1.051 105 V CA 2.210 64.540 62.300 0.051 0.000 1.036 105 V CB -1.263 30.593 31.823 0.055 0.000 0.654 105 V HN 0.651 nan 8.190 nan 0.000 0.451 106 N N -0.586 118.156 118.700 0.072 0.000 2.188 106 N HA -0.238 4.502 4.740 0.000 0.000 0.184 106 N C 1.985 177.545 175.510 0.083 0.000 1.018 106 N CA 1.628 54.730 53.050 0.088 0.000 0.858 106 N CB -0.034 38.545 38.487 0.154 0.000 0.989 106 N HN 0.652 nan 8.380 nan 0.000 0.426 107 H N 0.688 119.704 119.070 -0.090 0.000 2.293 107 H HA -0.027 4.530 4.556 0.000 0.000 0.300 107 H C 2.164 177.345 175.328 -0.245 0.000 1.082 107 H CA 1.971 57.855 56.048 -0.274 0.000 1.308 107 H CB -0.401 28.720 29.762 -1.068 0.000 1.375 107 H HN -0.043 nan 8.280 nan 0.000 0.495 108 V N -0.025 119.750 119.914 -0.231 0.000 2.252 108 V HA -0.347 3.774 4.120 0.000 0.000 0.249 108 V C 2.443 178.345 176.094 -0.320 0.000 1.056 108 V CA 2.431 64.545 62.300 -0.311 0.000 1.022 108 V CB -0.962 30.740 31.823 -0.201 0.000 0.641 108 V HN 0.586 nan 8.190 nan 0.000 0.445 109 T N -0.400 114.032 114.554 -0.204 0.000 2.622 109 T HA -0.205 4.145 4.350 0.000 0.000 0.266 109 T C 2.029 176.593 174.700 -0.226 0.000 1.047 109 T CA 1.423 63.416 62.100 -0.178 0.000 1.159 109 T CB -0.273 68.532 68.868 -0.105 0.000 0.863 109 T HN 0.283 nan 8.240 nan 0.000 0.422 110 K N 0.815 121.059 120.400 -0.260 0.000 2.032 110 K HA -0.020 4.300 4.320 0.000 0.000 0.209 110 K C 2.400 178.779 176.600 -0.368 0.000 1.048 110 K CA 0.838 56.883 56.287 -0.404 0.000 0.927 110 K CB -1.021 31.015 32.500 -0.774 0.000 0.712 110 K HN 0.266 nan 8.250 nan 0.000 0.441 111 V N 1.380 121.093 119.914 -0.335 0.000 2.358 111 V HA -0.197 3.923 4.120 0.000 0.000 0.246 111 V C 2.492 178.542 176.094 -0.074 0.000 1.047 111 V CA 1.838 64.066 62.300 -0.120 0.000 1.035 111 V CB -0.817 30.859 31.823 -0.244 0.000 0.658 111 V HN 0.273 nan 8.190 nan 0.000 0.452 112 A N 0.018 122.654 122.820 -0.307 0.000 1.877 112 A HA -0.260 4.060 4.320 0.000 0.000 0.216 112 A C 2.007 179.576 177.584 -0.025 0.000 1.186 112 A CA 2.107 54.013 52.037 -0.219 0.000 0.620 112 A CB -0.678 18.095 19.000 -0.379 0.000 0.822 112 A HN 0.519 nan 8.150 nan 0.000 0.443 113 D N -1.448 118.874 120.400 -0.130 0.000 2.117 113 D HA -0.153 4.487 4.640 0.000 0.000 0.197 113 D C 1.734 177.913 176.300 -0.203 0.000 0.987 113 D CA 1.734 55.651 54.000 -0.138 0.000 0.829 113 D CB -0.528 40.175 40.800 -0.162 0.000 0.961 113 D HN 0.726 nan 8.370 nan 0.000 0.460 114 H N -0.947 117.855 119.070 -0.447 0.000 2.387 114 H HA -0.068 4.488 4.556 0.000 0.000 0.299 114 H C 1.106 175.993 175.328 -0.735 0.000 1.090 114 H CA 1.377 56.946 56.048 -0.798 0.000 1.332 114 H CB -0.204 28.603 29.762 -1.591 0.000 1.386 114 H HN 0.107 nan 8.280 nan 0.000 0.516 115 F N 0.304 120.187 119.950 -0.112 0.000 2.639 115 F HA 0.170 4.697 4.527 0.000 0.000 0.302 115 F C 0.676 176.466 175.800 -0.016 0.000 1.097 115 F CA -0.339 57.630 58.000 -0.051 0.000 1.294 115 F CB 0.189 39.283 39.000 0.157 0.000 1.027 115 F HN 0.129 nan 8.300 nan 0.000 0.550 116 E N 0.509 120.756 120.200 0.080 0.000 2.414 116 E HA 0.272 4.622 4.350 0.000 0.000 0.263 116 E C 1.350 177.956 176.600 0.010 0.000 1.000 116 E CA 1.002 57.438 56.400 0.060 0.000 0.914 116 E CB 0.420 30.117 29.700 -0.004 0.000 0.948 116 E HN 0.468 nan 8.360 nan 0.000 0.444 117 G N 4.080 112.892 108.800 0.020 0.000 2.199 117 G HA2 -0.327 3.633 3.960 0.000 0.000 0.254 117 G HA3 -0.327 3.633 3.960 0.000 0.000 0.254 117 G C 0.766 175.661 174.900 -0.008 0.000 0.982 117 G CA 0.704 45.801 45.100 -0.005 0.000 0.632 117 G HN 0.603 nan 8.290 nan 0.000 0.529 118 K N -0.805 119.600 120.400 0.009 0.000 2.353 118 K HA 0.381 4.701 4.320 0.000 0.000 0.206 118 K C 0.853 177.414 176.600 -0.064 0.000 1.191 118 K CA 0.399 56.684 56.287 -0.004 0.000 0.897 118 K CB 0.618 33.152 32.500 0.057 0.000 1.283 118 K HN 0.164 nan 8.250 nan 0.000 0.477 119 V N 2.482 122.337 119.914 -0.099 0.000 2.508 119 V HA 0.039 4.159 4.120 0.000 0.000 0.281 119 V C 1.012 176.961 176.094 -0.242 0.000 1.041 119 V CA 0.209 62.313 62.300 -0.327 0.000 1.016 119 V CB 1.035 32.441 31.823 -0.695 0.000 0.984 119 V HN 0.388 nan 8.190 nan 0.000 0.478 120 A N 4.536 127.219 122.820 -0.228 0.000 1.935 120 A HA 0.212 4.532 4.320 0.000 0.000 0.214 120 A C 1.051 178.557 177.584 -0.131 0.000 1.178 120 A CA 0.613 52.578 52.037 -0.120 0.000 0.640 120 A CB 0.128 19.094 19.000 -0.055 0.000 0.825 120 A HN 0.691 nan 8.150 nan 0.000 0.447 121 S N -2.671 112.852 115.700 -0.295 0.000 2.549 121 S HA 0.562 5.032 4.470 0.000 0.000 0.280 121 S C -1.592 172.611 174.600 -0.662 0.000 1.109 121 S CA -0.479 57.534 58.200 -0.312 0.000 0.905 121 S CB 1.054 64.143 63.200 -0.186 0.000 1.081 121 S HN 0.429 nan 8.310 nan 0.000 0.477 122 W N 0.894 121.967 121.300 -0.378 0.000 2.785 122 W HA 0.399 5.059 4.660 0.000 0.000 0.333 122 W C -0.951 175.400 176.519 -0.280 0.000 1.062 122 W CA -0.484 56.641 57.345 -0.368 0.000 1.233 122 W CB 1.329 30.658 29.460 -0.218 0.000 1.413 122 W HN 0.463 nan 8.180 nan 0.000 0.489 123 D N 2.806 123.284 120.400 0.130 0.000 2.483 123 D HA 0.098 4.739 4.640 0.000 0.000 0.220 123 D C 1.131 177.463 176.300 0.054 0.000 1.173 123 D CA 0.199 54.286 54.000 0.145 0.000 0.964 123 D CB 1.229 42.168 40.800 0.232 0.000 1.046 123 D HN 0.088 nan 8.370 nan 0.000 0.517 124 V N 1.732 121.568 119.914 -0.129 0.000 2.343 124 V HA -0.119 4.001 4.120 0.000 0.000 0.247 124 V C 1.086 176.997 176.094 -0.305 0.000 1.051 124 V CA 1.058 63.113 62.300 -0.409 0.000 1.036 124 V CB 0.074 31.274 31.823 -1.039 0.000 0.654 124 V HN 0.253 nan 8.190 nan 0.000 0.451 125 V N 0.510 120.314 119.914 -0.184 0.000 2.588 125 V HA 0.489 4.609 4.120 0.000 0.000 0.304 125 V C -0.846 175.296 176.094 0.079 0.000 1.042 125 V CA -0.725 61.580 62.300 0.010 0.000 0.877 125 V CB 1.900 33.806 31.823 0.138 0.000 0.996 125 V HN 0.492 nan 8.190 nan 0.000 0.425 126 N N 2.346 121.096 118.700 0.084 0.000 2.314 126 N HA 0.404 5.144 4.740 0.000 0.000 0.294 126 N C -0.325 175.317 175.510 0.220 0.000 1.029 126 N CA -0.431 52.637 53.050 0.031 0.000 0.845 126 N CB 1.451 39.753 38.487 -0.309 0.000 1.321 126 N HN 0.724 nan 8.380 nan 0.000 0.481 127 E N 1.222 121.551 120.200 0.214 0.000 2.252 127 E HA -0.250 4.100 4.350 0.000 0.000 0.218 127 E C 0.009 176.774 176.600 0.274 0.000 1.253 127 E CA 0.553 57.145 56.400 0.321 0.000 0.705 127 E CB -1.376 28.697 29.700 0.622 0.000 1.172 127 E HN 0.617 nan 8.360 nan 0.000 0.369 128 A N -0.310 122.580 122.820 0.117 0.000 2.119 128 A HA 0.169 4.489 4.320 0.000 0.000 0.216 128 A C 0.496 177.819 177.584 -0.435 0.000 1.152 128 A CA 0.656 52.616 52.037 -0.129 0.000 0.708 128 A CB 0.177 18.963 19.000 -0.355 0.000 0.805 128 A HN 0.252 nan 8.150 nan 0.000 0.460 129 F N -1.216 118.750 119.950 0.027 0.000 2.518 129 F HA 0.673 5.200 4.527 0.000 0.000 0.338 129 F C 0.578 176.347 175.800 -0.052 0.000 1.065 129 F CA -0.572 57.419 58.000 -0.016 0.000 1.012 129 F CB 1.288 40.263 39.000 -0.042 0.000 1.297 129 F HN 0.035 nan 8.300 nan 0.000 0.489 130 A N 0.210 123.130 122.820 0.167 0.000 2.355 130 A HA 0.565 4.885 4.320 0.000 0.000 0.324 130 A C -1.271 176.341 177.584 0.047 0.000 1.117 130 A CA -0.852 51.225 52.037 0.067 0.000 0.785 130 A CB 0.506 19.540 19.000 0.057 0.000 1.254 130 A HN 0.635 nan 8.150 nan 0.000 0.453 131 D N 0.715 121.129 120.400 0.024 0.000 2.455 131 D HA 0.394 5.034 4.640 0.000 0.000 0.241 131 D C 1.309 177.632 176.300 0.038 0.000 1.138 131 D CA 1.987 56.003 54.000 0.026 0.000 0.877 131 D CB 0.742 41.581 40.800 0.065 0.000 1.187 131 D HN 1.213 nan 8.370 nan 0.000 0.451 132 G N 0.672 109.490 108.800 0.029 0.000 2.195 132 G HA2 0.095 4.055 3.960 0.000 0.000 0.246 132 G HA3 0.095 4.055 3.960 0.000 0.000 0.246 132 G C 0.625 175.544 174.900 0.032 0.000 0.984 132 G CA 0.177 45.294 45.100 0.029 0.000 0.633 132 G HN 1.396 nan 8.290 nan 0.000 0.525 133 G N -1.521 107.305 108.800 0.043 0.000 2.587 133 G HA2 0.563 4.523 3.960 0.000 0.000 0.686 133 G HA3 0.563 4.523 3.960 0.000 0.000 0.686 133 G C 1.031 175.993 174.900 0.104 0.000 1.236 133 G CA 0.913 46.048 45.100 0.058 0.000 0.820 133 G HN 2.629 nan 8.290 nan 0.000 0.645 134 G N 0.559 109.454 108.800 0.158 0.000 2.725 134 G HA2 0.257 4.217 3.960 0.000 0.000 0.220 134 G HA3 0.257 4.217 3.960 0.000 0.000 0.220 134 G C 0.006 175.066 174.900 0.267 0.000 1.357 134 G CA 0.276 45.494 45.100 0.197 0.000 0.866 134 G HN 1.392 nan 8.290 nan 0.000 0.548 135 R N 0.190 120.768 120.500 0.130 0.000 2.531 135 R HA 0.397 4.737 4.340 0.000 0.000 0.273 135 R C 1.232 177.533 176.300 0.003 0.000 1.070 135 R CA -0.641 55.458 56.100 -0.002 0.000 1.112 135 R CB 0.502 30.791 30.300 -0.019 0.000 1.049 135 R HN 0.830 nan 8.270 nan 0.000 0.508 136 R N 1.426 121.899 120.500 -0.045 0.000 2.640 136 R HA -0.076 4.264 4.340 0.000 0.000 0.270 136 R C 0.480 176.751 176.300 -0.049 0.000 1.024 136 R CA 0.350 56.420 56.100 -0.049 0.000 1.085 136 R CB 0.580 30.818 30.300 -0.103 0.000 0.963 136 R HN 0.393 nan 8.270 nan 0.000 0.426 137 Q N 1.607 121.375 119.800 -0.054 0.000 2.384 137 Q HA -0.011 4.329 4.340 0.000 0.000 0.207 137 Q C -0.355 175.598 176.000 -0.078 0.000 0.904 137 Q CA 0.691 56.465 55.803 -0.049 0.000 0.933 137 Q CB 0.596 29.319 28.738 -0.025 0.000 1.077 137 Q HN 0.729 nan 8.270 nan 0.000 0.522 138 D N -1.011 119.316 120.400 -0.121 0.000 2.892 138 D HA 0.095 4.735 4.640 0.000 0.000 0.291 138 D C -0.407 175.791 176.300 -0.170 0.000 1.341 138 D CA -0.316 53.606 54.000 -0.130 0.000 0.844 138 D CB 0.185 40.925 40.800 -0.101 0.000 1.093 138 D HN -0.198 nan 8.370 nan 0.000 0.480 139 S N -0.605 115.001 115.700 -0.156 0.000 2.454 139 S HA 0.602 5.072 4.470 0.000 0.000 0.306 139 S C 1.222 175.723 174.600 -0.165 0.000 1.100 139 S CA -0.203 57.936 58.200 -0.102 0.000 1.087 139 S CB 1.429 64.612 63.200 -0.029 0.000 1.019 139 S HN 0.217 nan 8.310 nan 0.000 0.480 140 A N 4.474 127.137 122.820 -0.263 0.000 1.972 140 A HA 0.100 4.420 4.320 0.000 0.000 0.219 140 A C 1.401 178.592 177.584 -0.654 0.000 1.169 140 A CA 1.251 52.953 52.037 -0.559 0.000 0.635 140 A CB -0.779 17.758 19.000 -0.772 0.000 0.810 140 A HN 0.848 nan 8.150 nan 0.000 0.446 141 F N -0.676 119.091 119.950 -0.305 0.000 2.128 141 F HA -0.106 4.421 4.527 0.000 0.000 0.295 141 F C 2.608 178.126 175.800 -0.470 0.000 1.100 141 F CA 1.561 59.304 58.000 -0.428 0.000 1.260 141 F CB -0.524 37.878 39.000 -0.997 0.000 1.009 141 F HN 0.231 nan 8.300 nan 0.000 0.476 142 Q N 0.715 120.415 119.800 -0.168 0.000 2.084 142 Q HA -0.206 4.134 4.340 0.000 0.000 0.202 142 Q C 2.039 178.042 176.000 0.005 0.000 0.978 142 Q CA 1.825 57.669 55.803 0.069 0.000 0.844 142 Q CB -0.340 28.457 28.738 0.099 0.000 0.898 142 Q HN 0.467 nan 8.270 nan 0.000 0.426 143 Q N -0.490 119.251 119.800 -0.099 0.000 2.046 143 Q HA -0.105 4.235 4.340 0.000 0.000 0.200 143 Q C 1.953 177.867 176.000 -0.144 0.000 0.975 143 Q CA 1.530 57.259 55.803 -0.124 0.000 0.836 143 Q CB 0.025 28.654 28.738 -0.182 0.000 0.896 143 Q HN 0.267 nan 8.270 nan 0.000 0.428 144 K N -0.225 120.029 120.400 -0.244 0.000 2.262 144 K HA 0.058 4.378 4.320 0.000 0.000 0.200 144 K C 1.665 178.241 176.600 -0.039 0.000 1.049 144 K CA 0.628 56.770 56.287 -0.241 0.000 0.979 144 K CB 0.423 32.562 32.500 -0.601 0.000 0.773 144 K HN 0.129 nan 8.250 nan 0.000 0.474 145 L N -0.949 120.310 121.223 0.059 0.000 2.642 145 L HA 0.254 4.594 4.340 0.000 0.000 0.233 145 L C 0.839 177.832 176.870 0.205 0.000 1.077 145 L CA -0.013 54.941 54.840 0.189 0.000 0.879 145 L CB 0.445 42.704 42.059 0.332 0.000 1.151 145 L HN 0.277 nan 8.230 nan 0.000 0.495 146 G N 0.597 109.519 108.800 0.203 0.000 2.728 146 G HA2 -0.276 3.684 3.960 0.000 0.000 0.294 146 G HA3 -0.276 3.684 3.960 0.000 0.000 0.294 146 G C 0.119 175.188 174.900 0.280 0.000 1.342 146 G CA -0.086 45.132 45.100 0.196 0.000 0.866 146 G HN 0.078 nan 8.290 nan 0.000 0.534 147 N N 0.345 119.148 118.700 0.172 0.000 2.132 147 N HA -0.133 4.607 4.740 0.000 0.000 0.191 147 N C 2.393 177.954 175.510 0.085 0.000 1.015 147 N CA 2.319 55.438 53.050 0.114 0.000 0.864 147 N CB -0.594 37.944 38.487 0.085 0.000 1.006 147 N HN 1.177 nan 8.380 nan 0.000 0.430 148 G N -0.162 108.719 108.800 0.134 0.000 2.679 148 G HA2 -0.197 3.763 3.960 0.000 0.000 0.212 148 G HA3 -0.197 3.763 3.960 0.000 0.000 0.212 148 G C 1.221 176.213 174.900 0.153 0.000 1.137 148 G CA 0.433 45.606 45.100 0.122 0.000 0.787 148 G HN 0.558 nan 8.290 nan 0.000 0.534 149 Y N 0.344 120.746 120.300 0.170 0.000 2.333 149 Y HA 0.036 4.586 4.550 0.000 0.000 0.290 149 Y C 2.201 178.219 175.900 0.197 0.000 1.144 149 Y CA 0.524 58.740 58.100 0.193 0.000 1.228 149 Y CB -0.336 38.279 38.460 0.258 0.000 0.985 149 Y HN 0.207 nan 8.280 nan 0.000 0.542 150 I N 0.923 121.212 120.570 -0.467 0.000 2.142 150 I HA -0.248 3.922 4.170 0.000 0.000 0.240 150 I C 2.667 178.997 176.117 0.355 0.000 1.078 150 I CA 2.043 63.262 61.300 -0.135 0.000 1.343 150 I CB -0.518 37.380 38.000 -0.170 0.000 1.046 150 I HN 0.339 nan 8.210 nan 0.000 0.405 151 E N 0.780 121.153 120.200 0.288 0.000 2.051 151 E HA -0.215 4.135 4.350 0.000 0.000 0.192 151 E C 2.091 178.749 176.600 0.097 0.000 0.991 151 E CA 2.003 58.441 56.400 0.063 0.000 0.799 151 E CB 0.061 29.667 29.700 -0.157 0.000 0.748 151 E HN 0.393 nan 8.360 nan 0.000 0.449 152 T N 0.650 115.274 114.554 0.117 0.000 2.720 152 T HA -0.193 4.157 4.350 0.000 0.000 0.268 152 T C 1.834 176.604 174.700 0.118 0.000 1.037 152 T CA 1.405 63.571 62.100 0.111 0.000 1.144 152 T CB -0.349 68.606 68.868 0.145 0.000 0.864 152 T HN 0.352 nan 8.240 nan 0.000 0.444 153 A N 0.791 123.704 122.820 0.155 0.000 1.877 153 A HA -0.010 4.310 4.320 0.000 0.000 0.216 153 A C 2.004 179.584 177.584 -0.007 0.000 1.186 153 A CA 1.376 53.448 52.037 0.059 0.000 0.620 153 A CB -1.023 17.998 19.000 0.034 0.000 0.822 153 A HN 0.459 nan 8.150 nan 0.000 0.443 154 F N -0.172 119.800 119.950 0.036 0.000 2.134 154 F HA -0.118 4.409 4.527 0.000 0.000 0.299 154 F C 2.619 178.410 175.800 -0.014 0.000 1.097 154 F CA 1.778 59.797 58.000 0.032 0.000 1.264 154 F CB -0.267 38.793 39.000 0.100 0.000 1.001 154 F HN 0.097 nan 8.300 nan 0.000 0.479 155 R N -0.160 120.426 120.500 0.144 0.000 2.096 155 R HA -0.112 4.228 4.340 0.000 0.000 0.235 155 R C 2.403 178.715 176.300 0.020 0.000 1.127 155 R CA 1.157 57.288 56.100 0.052 0.000 0.968 155 R CB -0.736 29.570 30.300 0.010 0.000 0.861 155 R HN 0.281 nan 8.270 nan 0.000 0.440 156 A N 1.153 123.977 122.820 0.007 0.000 1.930 156 A HA -0.066 4.254 4.320 0.000 0.000 0.217 156 A C 2.344 179.885 177.584 -0.070 0.000 1.175 156 A CA 1.526 53.547 52.037 -0.028 0.000 0.627 156 A CB -0.514 18.469 19.000 -0.028 0.000 0.815 156 A HN 0.385 nan 8.150 nan 0.000 0.443 157 A N 0.007 122.768 122.820 -0.099 0.000 1.877 157 A HA -0.152 4.168 4.320 0.000 0.000 0.216 157 A C 2.187 179.724 177.584 -0.077 0.000 1.186 157 A CA 2.115 54.055 52.037 -0.162 0.000 0.620 157 A CB -0.436 18.422 19.000 -0.237 0.000 0.822 157 A HN 0.455 nan 8.150 nan 0.000 0.443 158 R N 0.282 120.776 120.500 -0.010 0.000 2.092 158 R HA 0.023 4.363 4.340 0.000 0.000 0.231 158 R C 2.048 178.348 176.300 -0.001 0.000 1.119 158 R CA 1.834 57.946 56.100 0.020 0.000 0.970 158 R CB -0.903 29.427 30.300 0.050 0.000 0.864 158 R HN 0.379 nan 8.270 nan 0.000 0.440 159 A N 0.050 122.861 122.820 -0.014 0.000 1.933 159 A HA -0.012 4.309 4.320 0.000 0.000 0.218 159 A C 2.321 179.886 177.584 -0.032 0.000 1.175 159 A CA 1.742 53.767 52.037 -0.019 0.000 0.628 159 A CB -0.879 18.109 19.000 -0.021 0.000 0.814 159 A HN 0.488 nan 8.150 nan 0.000 0.444 160 A N -1.330 121.459 122.820 -0.052 0.000 1.874 160 A HA 0.069 4.389 4.320 0.000 0.000 0.214 160 A C 0.991 178.549 177.584 -0.043 0.000 1.189 160 A CA 1.311 53.308 52.037 -0.067 0.000 0.615 160 A CB -0.019 18.913 19.000 -0.113 0.000 0.830 160 A HN 0.378 nan 8.150 nan 0.000 0.443 161 D N -1.024 119.361 120.400 -0.025 0.000 2.454 161 D HA 0.290 4.930 4.640 0.000 0.000 0.247 161 D C -2.282 174.035 176.300 0.028 0.000 1.129 161 D CA -1.738 52.272 54.000 0.018 0.000 0.877 161 D CB 1.756 42.599 40.800 0.072 0.000 1.082 161 D HN 0.068 nan 8.370 nan 0.000 0.537 162 P HA -0.014 nan 4.420 nan 0.000 0.241 162 P C 0.892 178.214 177.300 0.037 0.000 1.191 162 P CA 0.591 63.706 63.100 0.025 0.000 0.771 162 P CB 0.402 32.110 31.700 0.013 0.000 0.929 163 T N -4.609 109.971 114.554 0.044 0.000 2.955 163 T HA 0.419 4.769 4.350 0.000 0.000 0.251 163 T C 1.054 175.791 174.700 0.062 0.000 1.002 163 T CA 0.055 62.183 62.100 0.046 0.000 0.970 163 T CB -0.479 68.409 68.868 0.033 0.000 1.091 163 T HN 0.048 nan 8.240 nan 0.000 0.495 164 A N 2.709 125.579 122.820 0.083 0.000 2.498 164 A HA 0.439 4.759 4.320 0.000 0.000 0.239 164 A C 0.281 177.933 177.584 0.113 0.000 1.068 164 A CA -0.333 51.765 52.037 0.102 0.000 0.766 164 A CB 0.156 19.269 19.000 0.188 0.000 1.003 164 A HN 0.278 nan 8.150 nan 0.000 0.497 165 K N 2.236 122.693 120.400 0.094 0.000 2.383 165 K HA 0.228 4.548 4.320 0.000 0.000 0.286 165 K C -0.700 175.992 176.600 0.153 0.000 1.051 165 K CA 0.382 56.740 56.287 0.117 0.000 0.974 165 K CB 0.438 33.001 32.500 0.105 0.000 0.968 165 K HN 0.562 nan 8.250 nan 0.000 0.475 166 L N 4.341 125.692 121.223 0.212 0.000 2.255 166 L HA 0.295 4.635 4.340 0.000 0.000 0.289 166 L C -0.116 177.002 176.870 0.414 0.000 1.046 166 L CA -0.786 54.222 54.840 0.280 0.000 0.816 166 L CB 0.713 42.985 42.059 0.356 0.000 1.197 166 L HN 0.550 nan 8.230 nan 0.000 0.427 167 c N 3.507 122.303 118.600 0.327 0.000 2.486 167 c HA 0.650 5.220 4.570 0.000 0.000 0.348 167 c C 0.186 174.528 174.090 0.420 0.000 1.203 167 c CA -1.003 55.543 56.329 0.361 0.000 1.911 167 c CB 1.933 44.610 42.510 0.277 0.000 2.340 167 c HN 0.746 nan 8.230 nan 0.000 0.511 168 I N 2.020 122.813 120.570 0.373 0.000 2.474 168 I HA 0.503 4.673 4.170 0.000 0.000 0.294 168 I C -0.878 175.309 176.117 0.116 0.000 1.005 168 I CA 0.107 61.602 61.300 0.325 0.000 1.113 168 I CB 1.202 39.379 38.000 0.295 0.000 1.289 168 I HN 0.836 nan 8.210 nan 0.000 0.436 169 N N 4.913 123.666 118.700 0.088 0.000 2.265 169 N HA 0.564 5.304 4.740 0.000 0.000 0.300 169 N C -1.772 173.735 175.510 -0.005 0.000 1.148 169 N CA -0.344 52.709 53.050 0.005 0.000 0.772 169 N CB 1.636 40.163 38.487 0.068 0.000 1.434 169 N HN 0.633 nan 8.380 nan 0.000 0.481 170 D N -0.540 119.821 120.400 -0.065 0.000 2.725 170 D HA 0.218 4.858 4.640 0.000 0.000 0.292 170 D C -1.541 174.773 176.300 0.023 0.000 1.288 170 D CA -0.251 53.744 54.000 -0.008 0.000 0.784 170 D CB 0.845 41.623 40.800 -0.036 0.000 1.308 170 D HN 0.435 nan 8.370 nan 0.000 0.429 171 Y N -0.439 119.888 120.300 0.045 0.000 2.630 171 Y HA 0.571 5.121 4.550 0.000 0.000 0.337 171 Y C 0.651 176.589 175.900 0.063 0.000 1.051 171 Y CA -0.816 57.324 58.100 0.066 0.000 1.121 171 Y CB 0.639 39.200 38.460 0.168 0.000 1.299 171 Y HN 0.306 nan 8.280 nan 0.000 0.498 172 N N -0.657 118.161 118.700 0.197 0.000 2.741 172 N HA -0.162 4.578 4.740 0.000 0.000 0.250 172 N C -0.042 175.452 175.510 -0.027 0.000 1.115 172 N CA 1.285 54.382 53.050 0.079 0.000 0.724 172 N CB -1.458 37.081 38.487 0.086 0.000 1.090 172 N HN 0.932 nan 8.380 nan 0.000 0.558 173 V N -4.065 115.830 119.914 -0.031 0.000 3.253 173 V HA 0.341 4.462 4.120 0.000 0.000 0.320 173 V C 1.464 177.617 176.094 0.097 0.000 1.442 173 V CA -0.012 62.278 62.300 -0.015 0.000 1.097 173 V CB 0.723 32.468 31.823 -0.130 0.000 1.008 173 V HN -0.091 nan 8.190 nan 0.000 0.463 174 E N 2.547 122.699 120.200 -0.079 0.000 2.072 174 E HA 0.192 4.542 4.350 0.000 0.000 0.191 174 E C 1.532 177.877 176.600 -0.424 0.000 0.985 174 E CA 1.387 57.485 56.400 -0.504 0.000 0.801 174 E CB -0.286 28.766 29.700 -1.080 0.000 0.750 174 E HN 0.757 nan 8.360 nan 0.000 0.452 175 G N -0.225 108.442 108.800 -0.222 0.000 2.511 175 G HA2 0.507 4.467 3.960 0.000 0.000 0.316 175 G HA3 0.507 4.467 3.960 0.000 0.000 0.316 175 G C -0.519 174.382 174.900 0.002 0.000 1.210 175 G CA -0.803 44.238 45.100 -0.098 0.000 0.969 175 G HN 0.041 nan 8.290 nan 0.000 0.492 176 I N 2.126 122.705 120.570 0.015 0.000 2.308 176 I HA 0.203 4.373 4.170 0.000 0.000 0.293 176 I C -0.210 175.905 176.117 -0.003 0.000 1.078 176 I CA -0.421 60.892 61.300 0.022 0.000 1.292 176 I CB -0.039 37.958 38.000 -0.005 0.000 1.423 176 I HN 0.633 nan 8.210 nan 0.000 0.493 177 N N 4.485 123.186 118.700 0.002 0.000 3.278 177 N HA 0.501 5.241 4.740 0.000 0.000 0.307 177 N C 0.452 175.954 175.510 -0.013 0.000 1.551 177 N CA -0.523 52.522 53.050 -0.009 0.000 0.794 177 N CB 0.659 39.142 38.487 -0.007 0.000 1.770 177 N HN 0.231 nan 8.380 nan 0.000 0.612 178 A N -0.369 122.444 122.820 -0.011 0.000 1.978 178 A HA -0.163 4.157 4.320 0.000 0.000 0.220 178 A C 1.915 179.486 177.584 -0.021 0.000 1.170 178 A CA 1.739 53.770 52.037 -0.011 0.000 0.636 178 A CB -0.780 18.221 19.000 0.002 0.000 0.810 178 A HN 0.698 nan 8.150 nan 0.000 0.448 179 K N 0.105 120.491 120.400 -0.023 0.000 2.031 179 K HA -0.110 4.211 4.320 0.000 0.000 0.205 179 K C 2.318 178.853 176.600 -0.109 0.000 1.049 179 K CA 1.524 57.780 56.287 -0.052 0.000 0.939 179 K CB -0.164 32.309 32.500 -0.044 0.000 0.717 179 K HN 0.601 nan 8.250 nan 0.000 0.438 180 S N 0.568 116.251 115.700 -0.028 0.000 2.447 180 S HA -0.064 4.406 4.470 0.000 0.000 0.233 180 S C 1.543 176.214 174.600 0.119 0.000 1.006 180 S CA 0.908 59.156 58.200 0.080 0.000 0.957 180 S CB -0.305 63.013 63.200 0.196 0.000 0.773 180 S HN 0.271 nan 8.310 nan 0.000 0.507 181 N N 1.985 120.687 118.700 0.004 0.000 2.171 181 N HA 0.080 4.820 4.740 0.000 0.000 0.184 181 N C 1.869 177.349 175.510 -0.050 0.000 1.021 181 N CA 1.344 54.379 53.050 -0.025 0.000 0.854 181 N CB -0.753 37.701 38.487 -0.056 0.000 0.994 181 N HN 0.427 nan 8.380 nan 0.000 0.426 182 S N 1.167 116.776 115.700 -0.151 0.000 2.368 182 S HA -0.071 4.399 4.470 0.000 0.000 0.225 182 S C 1.894 176.150 174.600 -0.573 0.000 1.030 182 S CA 0.495 58.546 58.200 -0.248 0.000 0.999 182 S CB -0.272 62.817 63.200 -0.184 0.000 0.844 182 S HN 0.210 nan 8.310 nan 0.000 0.459 183 L N 0.693 121.429 121.223 -0.812 0.000 2.046 183 L HA -0.081 4.259 4.340 0.000 0.000 0.208 183 L C 1.986 178.780 176.870 -0.127 0.000 1.077 183 L CA 1.768 56.154 54.840 -0.758 0.000 0.747 183 L CB -0.880 40.919 42.059 -0.434 0.000 0.896 183 L HN 0.362 nan 8.230 nan 0.000 0.432 184 Y N 0.537 120.772 120.300 -0.109 0.000 2.128 184 Y HA -0.297 4.253 4.550 0.000 0.000 0.284 184 Y C 2.274 178.024 175.900 -0.250 0.000 1.154 184 Y CA 2.211 60.102 58.100 -0.349 0.000 1.149 184 Y CB -0.321 37.836 38.460 -0.505 0.000 0.976 184 Y HN 0.338 nan 8.280 nan 0.000 0.505 185 D N 0.156 120.531 120.400 -0.040 0.000 2.149 185 D HA -0.203 4.437 4.640 0.000 0.000 0.198 185 D C 2.303 178.525 176.300 -0.130 0.000 0.990 185 D CA 1.112 55.073 54.000 -0.064 0.000 0.839 185 D CB -0.470 40.335 40.800 0.009 0.000 0.948 185 D HN 0.332 nan 8.370 nan 0.000 0.460 186 L N 1.186 122.317 121.223 -0.153 0.000 1.976 186 L HA -0.133 4.207 4.340 0.000 0.000 0.209 186 L C 2.340 178.993 176.870 -0.362 0.000 1.071 186 L CA 1.348 56.056 54.840 -0.221 0.000 0.746 186 L CB -0.932 41.032 42.059 -0.159 0.000 0.890 186 L HN -0.087 nan 8.230 nan 0.000 0.432 187 V N 0.611 120.324 119.914 -0.336 0.000 2.324 187 V HA -0.331 3.789 4.120 0.000 0.000 0.250 187 V C 2.729 178.692 176.094 -0.219 0.000 1.060 187 V CA 2.191 64.326 62.300 -0.276 0.000 1.042 187 V CB -0.754 30.991 31.823 -0.131 0.000 0.650 187 V HN 0.492 nan 8.190 nan 0.000 0.450 188 K N -0.130 120.074 120.400 -0.328 0.000 2.057 188 K HA -0.244 4.076 4.320 0.000 0.000 0.206 188 K C 1.984 178.527 176.600 -0.094 0.000 1.050 188 K CA 1.839 57.961 56.287 -0.276 0.000 0.935 188 K CB -0.256 32.014 32.500 -0.384 0.000 0.715 188 K HN 0.515 nan 8.250 nan 0.000 0.439 189 D N 0.038 120.416 120.400 -0.038 0.000 2.092 189 D HA -0.195 4.445 4.640 0.000 0.000 0.193 189 D C 1.719 178.130 176.300 0.185 0.000 0.994 189 D CA 1.345 55.394 54.000 0.080 0.000 0.828 189 D CB -0.156 40.725 40.800 0.135 0.000 0.963 189 D HN 0.099 nan 8.370 nan 0.000 0.450 190 F N 1.041 120.925 119.950 -0.109 0.000 2.091 190 F HA -0.126 4.401 4.527 0.000 0.000 0.299 190 F C 2.390 178.131 175.800 -0.099 0.000 1.103 190 F CA 1.052 58.978 58.000 -0.123 0.000 1.228 190 F CB -0.664 38.216 39.000 -0.200 0.000 0.984 190 F HN 0.007 nan 8.300 nan 0.000 0.477 191 K N 0.080 120.541 120.400 0.102 0.000 2.148 191 K HA -0.020 4.300 4.320 0.000 0.000 0.204 191 K C 2.256 178.861 176.600 0.008 0.000 1.050 191 K CA 1.128 57.433 56.287 0.030 0.000 0.942 191 K CB -1.112 31.387 32.500 -0.001 0.000 0.724 191 K HN 0.238 nan 8.250 nan 0.000 0.446 192 A N 1.441 124.265 122.820 0.006 0.000 1.972 192 A HA -0.130 4.190 4.320 0.000 0.000 0.219 192 A C 1.912 179.493 177.584 -0.006 0.000 1.169 192 A CA 1.211 53.247 52.037 -0.003 0.000 0.635 192 A CB -0.205 18.794 19.000 -0.002 0.000 0.810 192 A HN 0.262 nan 8.150 nan 0.000 0.446 193 R N -1.791 118.703 120.500 -0.011 0.000 2.362 193 R HA 0.275 4.615 4.340 0.000 0.000 0.227 193 R C 1.032 177.298 176.300 -0.056 0.000 0.905 193 R CA 0.482 56.561 56.100 -0.035 0.000 1.067 193 R CB 0.236 30.507 30.300 -0.049 0.000 1.078 193 R HN 0.637 nan 8.270 nan 0.000 0.516 194 G N 1.205 109.977 108.800 -0.047 0.000 2.136 194 G HA2 -0.246 3.714 3.960 0.000 0.000 0.242 194 G HA3 -0.246 3.714 3.960 0.000 0.000 0.242 194 G C 0.176 175.024 174.900 -0.087 0.000 0.989 194 G CA -0.050 45.021 45.100 -0.049 0.000 0.682 194 G HN 0.127 nan 8.290 nan 0.000 0.522 195 V N 2.783 122.597 119.914 -0.167 0.000 2.572 195 V HA 0.311 4.431 4.120 0.000 0.000 0.291 195 V C -0.928 175.084 176.094 -0.136 0.000 1.039 195 V CA -0.826 61.298 62.300 -0.293 0.000 1.055 195 V CB 0.974 32.296 31.823 -0.836 0.000 0.969 195 V HN 0.308 nan 8.190 nan 0.000 0.482 196 P HA 0.178 nan 4.420 nan 0.000 0.266 196 P C -0.763 176.615 177.300 0.131 0.000 1.215 196 P CA 0.261 63.399 63.100 0.063 0.000 0.763 196 P CB 0.753 32.513 31.700 0.100 0.000 0.806 197 L N 3.741 125.035 121.223 0.117 0.000 2.710 197 L HA 0.253 4.593 4.340 0.000 0.000 0.262 197 L C -0.201 176.748 176.870 0.132 0.000 0.940 197 L CA -0.304 54.605 54.840 0.115 0.000 0.944 197 L CB 2.072 44.129 42.059 -0.003 0.000 1.348 197 L HN 0.185 nan 8.230 nan 0.000 0.425 198 D N 2.611 123.120 120.400 0.182 0.000 2.454 198 D HA 0.177 4.817 4.640 0.000 0.000 0.219 198 D C 0.073 176.468 176.300 0.157 0.000 1.081 198 D CA 0.421 54.512 54.000 0.150 0.000 0.867 198 D CB 1.003 41.891 40.800 0.148 0.000 1.054 198 D HN 0.557 nan 8.370 nan 0.000 0.500 199 c N -0.568 118.144 118.600 0.187 0.000 3.288 199 c HA 0.799 5.370 4.570 0.000 0.000 0.318 199 c C -0.651 173.545 174.090 0.176 0.000 1.356 199 c CA -0.969 55.474 56.329 0.188 0.000 1.359 199 c CB 1.671 44.306 42.510 0.208 0.000 1.688 199 c HN -0.101 nan 8.230 nan 0.000 0.467 200 V N 1.111 121.116 119.914 0.151 0.000 2.638 200 V HA 0.820 4.940 4.120 0.000 0.000 0.306 200 V C 0.526 176.613 176.094 -0.013 0.000 1.052 200 V CA 0.134 62.439 62.300 0.007 0.000 0.885 200 V CB 1.808 33.563 31.823 -0.115 0.000 0.999 200 V HN 1.387 nan 8.190 nan 0.000 0.424 201 G N 2.886 111.613 108.800 -0.123 0.000 2.372 201 G HA2 0.668 4.629 3.960 0.000 0.000 0.323 201 G HA3 0.668 4.629 3.960 0.000 0.000 0.323 201 G C -1.238 173.479 174.900 -0.305 0.000 1.152 201 G CA -0.300 44.769 45.100 -0.052 0.000 0.906 201 G HN 0.420 nan 8.290 nan 0.000 0.460 202 F N 1.494 121.431 119.950 -0.021 0.000 2.311 202 F HA 0.306 4.833 4.527 0.000 0.000 0.371 202 F C 1.659 177.450 175.800 -0.014 0.000 1.083 202 F CA -0.681 57.319 58.000 -0.001 0.000 1.113 202 F CB 1.762 40.834 39.000 0.120 0.000 1.349 202 F HN 0.547 nan 8.300 nan 0.000 0.470 203 Q N 1.302 121.116 119.800 0.023 0.000 2.062 203 Q HA -0.226 4.114 4.340 0.000 0.000 0.209 203 Q C 0.704 176.585 176.000 -0.198 0.000 0.996 203 Q CA 1.912 57.630 55.803 -0.140 0.000 0.859 203 Q CB -0.171 28.518 28.738 -0.081 0.000 0.920 203 Q HN 0.744 nan 8.270 nan 0.000 0.415 204 S N 0.049 115.728 115.700 -0.035 0.000 3.797 204 S HA -0.117 4.353 4.470 0.000 0.000 0.374 204 S C -0.811 173.734 174.600 -0.092 0.000 0.970 204 S CA 0.069 58.260 58.200 -0.016 0.000 1.177 204 S CB -1.521 61.741 63.200 0.104 0.000 0.891 204 S HN 0.393 nan 8.310 nan 0.000 0.491 205 H N 1.071 120.199 119.070 0.095 0.000 2.914 205 H HA 0.405 4.961 4.556 0.000 0.000 0.264 205 H C 0.746 176.096 175.328 0.037 0.000 1.433 205 H CA 0.026 56.147 56.048 0.123 0.000 1.342 205 H CB 0.004 29.899 29.762 0.223 0.000 1.582 205 H HN 0.435 nan 8.280 nan 0.000 0.525 206 L N 2.471 123.738 121.223 0.074 0.000 2.416 206 L HA 0.476 4.816 4.340 0.000 0.000 0.263 206 L C 0.560 177.406 176.870 -0.040 0.000 1.065 206 L CA -0.935 53.906 54.840 0.001 0.000 0.798 206 L CB 1.234 43.278 42.059 -0.025 0.000 1.267 206 L HN 0.256 nan 8.230 nan 0.000 0.467 207 I N 0.344 120.880 120.570 -0.057 0.000 2.404 207 I HA 0.227 4.397 4.170 0.000 0.000 0.293 207 I C -0.196 175.900 176.117 -0.034 0.000 0.992 207 I CA -0.917 60.339 61.300 -0.074 0.000 1.149 207 I CB 2.052 39.998 38.000 -0.090 0.000 1.315 207 I HN 0.170 nan 8.210 nan 0.000 0.446 208 V N 5.950 125.854 119.914 -0.017 0.000 2.681 208 V HA 0.032 4.152 4.120 0.000 0.000 0.306 208 V C 1.357 177.452 176.094 0.001 0.000 1.077 208 V CA 1.767 64.072 62.300 0.008 0.000 1.224 208 V CB 0.094 31.931 31.823 0.024 0.000 0.879 208 V HN 1.196 nan 8.190 nan 0.000 0.494 209 G N 3.918 112.723 108.800 0.008 0.000 2.199 209 G HA2 -0.258 3.702 3.960 0.000 0.000 0.254 209 G HA3 -0.258 3.702 3.960 0.000 0.000 0.254 209 G C 0.235 175.134 174.900 -0.002 0.000 0.982 209 G CA 0.375 45.477 45.100 0.004 0.000 0.632 209 G HN 0.741 nan 8.290 nan 0.000 0.529 210 Q N 0.331 120.126 119.800 -0.008 0.000 2.831 210 Q HA 0.517 4.857 4.340 0.000 0.000 0.366 210 Q C -0.394 175.596 176.000 -0.018 0.000 0.899 210 Q CA -0.372 55.423 55.803 -0.014 0.000 0.987 210 Q CB 1.996 30.722 28.738 -0.020 0.000 1.382 210 Q HN 0.243 nan 8.270 nan 0.000 0.403 211 V N 2.140 122.050 119.914 -0.005 0.000 2.383 211 V HA 0.277 4.398 4.120 0.000 0.000 0.275 211 V C -1.972 174.123 176.094 0.002 0.000 1.036 211 V CA -1.882 60.421 62.300 0.005 0.000 0.889 211 V CB 0.852 32.699 31.823 0.040 0.000 0.985 211 V HN 0.408 nan 8.190 nan 0.000 0.459 212 P HA 0.076 nan 4.420 nan 0.000 0.260 212 P C 1.101 178.420 177.300 0.033 0.000 1.185 212 P CA 0.307 63.380 63.100 -0.046 0.000 0.763 212 P CB 0.671 32.269 31.700 -0.170 0.000 0.776 213 G N 2.679 111.494 108.800 0.024 0.000 2.534 213 G HA2 -0.166 3.794 3.960 0.000 0.000 0.217 213 G HA3 -0.166 3.794 3.960 0.000 0.000 0.217 213 G C 0.581 175.511 174.900 0.049 0.000 1.128 213 G CA 0.267 45.388 45.100 0.036 0.000 0.784 213 G HN 0.570 nan 8.290 nan 0.000 0.542 214 D N -0.788 119.641 120.400 0.048 0.000 2.388 214 D HA 0.071 4.712 4.640 0.000 0.000 0.221 214 D C 1.464 177.834 176.300 0.117 0.000 1.133 214 D CA -0.878 53.155 54.000 0.055 0.000 0.831 214 D CB -0.760 40.056 40.800 0.026 0.000 0.962 214 D HN 0.347 nan 8.370 nan 0.000 0.502 215 F N 1.260 121.177 119.950 -0.056 0.000 2.065 215 F HA -0.265 4.262 4.527 0.000 0.000 0.298 215 F C 2.427 178.151 175.800 -0.127 0.000 1.112 215 F CA 0.734 58.675 58.000 -0.097 0.000 1.212 215 F CB 0.212 39.150 39.000 -0.104 0.000 0.975 215 F HN -0.029 nan 8.300 nan 0.000 0.476 216 R N 0.714 121.257 120.500 0.073 0.000 2.080 216 R HA -0.215 4.125 4.340 0.000 0.000 0.236 216 R C 1.982 178.279 176.300 -0.005 0.000 1.137 216 R CA 2.096 58.161 56.100 -0.059 0.000 0.943 216 R CB -0.763 29.500 30.300 -0.062 0.000 0.846 216 R HN 0.338 nan 8.270 nan 0.000 0.431 217 Q N 0.373 120.191 119.800 0.030 0.000 2.096 217 Q HA -0.157 4.183 4.340 0.000 0.000 0.204 217 Q C 1.824 177.863 176.000 0.064 0.000 0.982 217 Q CA 2.108 57.931 55.803 0.032 0.000 0.850 217 Q CB -0.536 28.216 28.738 0.023 0.000 0.901 217 Q HN 0.359 nan 8.270 nan 0.000 0.422 218 N N -0.216 118.546 118.700 0.104 0.000 2.084 218 N HA -0.097 4.643 4.740 0.000 0.000 0.190 218 N C 1.389 177.047 175.510 0.246 0.000 1.030 218 N CA 1.047 54.213 53.050 0.193 0.000 0.849 218 N CB -0.182 38.427 38.487 0.202 0.000 1.012 218 N HN 0.213 nan 8.380 nan 0.000 0.423 219 L N -0.053 121.187 121.223 0.029 0.000 2.042 219 L HA -0.198 4.142 4.340 0.000 0.000 0.210 219 L C 2.493 179.426 176.870 0.106 0.000 1.076 219 L CA 1.282 56.065 54.840 -0.095 0.000 0.749 219 L CB -0.548 41.341 42.059 -0.282 0.000 0.893 219 L HN 0.296 nan 8.230 nan 0.000 0.432 220 Q N 0.726 120.572 119.800 0.076 0.000 2.084 220 Q HA -0.219 4.121 4.340 0.000 0.000 0.202 220 Q C 2.212 178.294 176.000 0.136 0.000 0.978 220 Q CA 1.865 57.718 55.803 0.084 0.000 0.844 220 Q CB -0.136 28.626 28.738 0.040 0.000 0.898 220 Q HN 0.505 nan 8.270 nan 0.000 0.426 221 R N -1.488 119.107 120.500 0.158 0.000 2.096 221 R HA -0.099 4.242 4.340 0.000 0.000 0.235 221 R C 1.905 178.348 176.300 0.238 0.000 1.127 221 R CA 1.544 57.735 56.100 0.151 0.000 0.968 221 R CB -0.820 29.497 30.300 0.028 0.000 0.861 221 R HN 0.203 nan 8.270 nan 0.000 0.440 222 F N 1.762 121.865 119.950 0.256 0.000 2.128 222 F HA 0.069 4.596 4.527 0.000 0.000 0.295 222 F C 2.856 178.740 175.800 0.139 0.000 1.100 222 F CA 1.418 59.562 58.000 0.240 0.000 1.260 222 F CB -0.435 38.764 39.000 0.333 0.000 1.009 222 F HN 0.158 nan 8.300 nan 0.000 0.476 223 A N -0.306 122.700 122.820 0.309 0.000 1.978 223 A HA -0.203 4.117 4.320 0.000 0.000 0.220 223 A C 1.711 179.370 177.584 0.125 0.000 1.170 223 A CA 2.041 54.188 52.037 0.185 0.000 0.636 223 A CB -0.756 18.322 19.000 0.130 0.000 0.810 223 A HN 0.273 nan 8.150 nan 0.000 0.448 224 D N -0.390 120.079 120.400 0.115 0.000 2.371 224 D HA 0.015 4.656 4.640 0.000 0.000 0.221 224 D C 1.318 177.647 176.300 0.047 0.000 0.986 224 D CA 0.463 54.508 54.000 0.074 0.000 0.899 224 D CB -0.093 40.750 40.800 0.071 0.000 0.902 224 D HN 0.461 nan 8.370 nan 0.000 0.530 225 L N -0.550 120.694 121.223 0.035 0.000 2.591 225 L HA 0.174 4.514 4.340 0.000 0.000 0.228 225 L C 1.083 177.956 176.870 0.005 0.000 1.133 225 L CA 0.120 54.941 54.840 -0.032 0.000 0.880 225 L CB -0.029 41.944 42.059 -0.144 0.000 1.033 225 L HN 0.063 nan 8.230 nan 0.000 0.450 226 G N 1.046 109.870 108.800 0.041 0.000 2.204 226 G HA2 -0.184 3.776 3.960 0.000 0.000 0.244 226 G HA3 -0.184 3.776 3.960 0.000 0.000 0.244 226 G C -0.143 174.797 174.900 0.067 0.000 1.062 226 G CA 0.131 45.260 45.100 0.048 0.000 0.798 226 G HN 0.265 nan 8.290 nan 0.000 0.496 227 V N -3.655 116.318 119.914 0.097 0.000 3.007 227 V HA 0.861 4.981 4.120 0.000 0.000 0.311 227 V C -0.298 175.881 176.094 0.143 0.000 1.120 227 V CA -1.535 60.838 62.300 0.121 0.000 0.980 227 V CB 2.176 34.083 31.823 0.140 0.000 1.033 227 V HN 0.038 nan 8.190 nan 0.000 0.429 228 D N 1.567 122.052 120.400 0.142 0.000 2.344 228 D HA 0.628 5.268 4.640 0.000 0.000 0.244 228 D C 0.126 176.534 176.300 0.181 0.000 1.134 228 D CA 0.226 54.312 54.000 0.143 0.000 0.930 228 D CB 1.904 42.784 40.800 0.134 0.000 1.175 228 D HN 1.061 nan 8.370 nan 0.000 0.437 229 V N -1.613 118.405 119.914 0.172 0.000 3.040 229 V HA 0.820 4.940 4.120 0.000 0.000 0.312 229 V C -0.584 175.615 176.094 0.174 0.000 1.115 229 V CA -0.962 61.475 62.300 0.227 0.000 0.998 229 V CB 2.496 34.445 31.823 0.210 0.000 1.042 229 V HN 0.581 nan 8.190 nan 0.000 0.433 230 R N 1.609 122.247 120.500 0.229 0.000 2.604 230 R HA 0.596 4.936 4.340 0.000 0.000 0.261 230 R C -2.244 174.154 176.300 0.163 0.000 1.080 230 R CA -0.774 55.407 56.100 0.136 0.000 0.917 230 R CB 1.987 32.338 30.300 0.085 0.000 1.252 230 R HN 0.777 nan 8.270 nan 0.000 0.456 231 I N 3.392 124.010 120.570 0.080 0.000 2.337 231 I HA 0.127 4.297 4.170 0.000 0.000 0.291 231 I C 1.527 177.650 176.117 0.010 0.000 1.046 231 I CA 0.231 61.588 61.300 0.095 0.000 1.324 231 I CB 1.743 39.772 38.000 0.048 0.000 1.409 231 I HN 0.787 nan 8.210 nan 0.000 0.494 232 T N 1.068 115.602 114.554 -0.034 0.000 3.039 232 T HA 0.206 4.556 4.350 0.000 0.000 0.250 232 T C 0.713 175.339 174.700 -0.124 0.000 1.052 232 T CA 0.278 62.285 62.100 -0.155 0.000 1.125 232 T CB 0.004 68.756 68.868 -0.195 0.000 0.908 232 T HN 0.539 nan 8.240 nan 0.000 0.473 233 E N 1.122 121.203 120.200 -0.198 0.000 4.017 233 E HA 0.348 4.698 4.350 0.000 0.000 0.205 233 E C -1.097 175.342 176.600 -0.268 0.000 1.054 233 E CA -0.512 55.740 56.400 -0.246 0.000 1.398 233 E CB 0.724 29.884 29.700 -0.901 0.000 1.164 233 E HN 0.220 nan 8.360 nan 0.000 0.445 234 L N 2.992 124.199 121.223 -0.026 0.000 2.499 234 L HA 0.147 4.487 4.340 0.000 0.000 0.273 234 L C -0.629 176.353 176.870 0.187 0.000 1.195 234 L CA 0.698 55.550 54.840 0.020 0.000 0.882 234 L CB 0.143 42.234 42.059 0.053 0.000 1.133 234 L HN 0.213 nan 8.230 nan 0.000 0.483 235 D N 3.948 124.443 120.400 0.158 0.000 2.745 235 D HA 0.309 4.949 4.640 0.000 0.000 0.221 235 D C -1.087 175.308 176.300 0.159 0.000 1.237 235 D CA -0.344 53.839 54.000 0.304 0.000 0.781 235 D CB 0.098 41.223 40.800 0.541 0.000 1.575 235 D HN 0.413 nan 8.370 nan 0.000 0.482 236 I N 1.432 122.088 120.570 0.143 0.000 2.495 236 I HA 0.315 4.485 4.170 0.000 0.000 0.277 236 I C 0.361 176.538 176.117 0.100 0.000 1.045 236 I CA -0.896 60.443 61.300 0.064 0.000 1.135 236 I CB 0.985 38.980 38.000 -0.007 0.000 1.241 236 I HN 0.293 nan 8.210 nan 0.000 0.469 237 R N 6.492 127.007 120.500 0.025 0.000 2.582 237 R HA 0.773 5.113 4.340 0.000 0.000 0.271 237 R C -0.523 175.757 176.300 -0.032 0.000 1.078 237 R CA -0.547 55.543 56.100 -0.017 0.000 1.127 237 R CB 1.129 31.347 30.300 -0.137 0.000 1.038 237 R HN 0.664 nan 8.270 nan 0.000 0.500 238 M N -0.534 119.057 119.600 -0.015 0.000 2.667 238 M HA 0.534 5.014 4.480 0.000 0.000 0.286 238 M C -0.752 175.540 176.300 -0.014 0.000 1.270 238 M CA -1.326 53.968 55.300 -0.012 0.000 0.826 238 M CB 2.015 34.623 32.600 0.014 0.000 1.743 238 M HN 0.285 nan 8.290 nan 0.000 0.460 239 R N 2.256 122.750 120.500 -0.010 0.000 2.442 239 R HA 0.307 4.647 4.340 0.000 0.000 0.291 239 R C -0.406 175.896 176.300 0.004 0.000 1.069 239 R CA 0.199 56.297 56.100 -0.004 0.000 1.022 239 R CB 0.914 31.212 30.300 -0.003 0.000 0.976 239 R HN 0.915 nan 8.270 nan 0.000 0.443 240 T N 1.263 115.822 114.554 0.007 0.000 2.922 240 T HA 0.505 4.855 4.350 0.000 0.000 0.285 240 T C -1.614 173.091 174.700 0.008 0.000 1.005 240 T CA -1.346 60.760 62.100 0.010 0.000 1.061 240 T CB 1.256 70.132 68.868 0.013 0.000 1.007 240 T HN 0.383 nan 8.240 nan 0.000 0.502 241 P HA 0.310 nan 4.420 nan 0.000 0.278 241 P C -0.075 177.230 177.300 0.009 0.000 1.258 241 P CA -0.605 62.500 63.100 0.008 0.000 0.811 241 P CB 0.868 32.571 31.700 0.006 0.000 1.063 242 S N 0.367 116.073 115.700 0.010 0.000 2.624 242 S HA 0.449 4.919 4.470 0.000 0.000 0.263 242 S C -0.189 174.415 174.600 0.007 0.000 1.287 242 S CA -0.303 57.903 58.200 0.011 0.000 0.990 242 S CB 0.301 63.508 63.200 0.013 0.000 0.950 242 S HN 0.683 nan 8.310 nan 0.000 0.561 243 D N -1.287 119.117 120.400 0.006 0.000 2.677 243 D HA 0.599 5.239 4.640 0.000 0.000 0.298 243 D C 0.671 176.973 176.300 0.003 0.000 1.250 243 D CA -0.356 53.646 54.000 0.004 0.000 0.888 243 D CB 0.655 41.457 40.800 0.004 0.000 1.397 243 D HN 0.553 nan 8.370 nan 0.000 0.461 244 A N -0.290 122.531 122.820 0.001 0.000 1.908 244 A HA -0.137 4.183 4.320 0.000 0.000 0.218 244 A C 2.049 179.634 177.584 0.002 0.000 1.181 244 A CA 2.774 54.810 52.037 -0.001 0.000 0.627 244 A CB -1.321 17.677 19.000 -0.002 0.000 0.818 244 A HN 0.665 nan 8.150 nan 0.000 0.445 245 T N -1.027 113.529 114.554 0.004 0.000 2.737 245 T HA -0.137 4.213 4.350 0.000 0.000 0.265 245 T C 1.942 176.648 174.700 0.010 0.000 1.038 245 T CA 1.902 64.005 62.100 0.006 0.000 1.144 245 T CB -0.278 68.593 68.868 0.005 0.000 0.866 245 T HN 0.553 nan 8.240 nan 0.000 0.434 246 K N 0.348 120.754 120.400 0.011 0.000 2.057 246 K HA 0.041 4.361 4.320 0.000 0.000 0.207 246 K C 2.324 178.939 176.600 0.025 0.000 1.049 246 K CA 1.387 57.685 56.287 0.018 0.000 0.931 246 K CB -0.330 32.179 32.500 0.016 0.000 0.714 246 K HN 0.349 nan 8.250 nan 0.000 0.440 247 L N 0.368 121.602 121.223 0.018 0.000 2.141 247 L HA -0.162 4.178 4.340 0.000 0.000 0.209 247 L C 2.529 179.408 176.870 0.015 0.000 1.094 247 L CA 0.902 55.751 54.840 0.015 0.000 0.763 247 L CB -0.504 41.555 42.059 -0.000 0.000 0.908 247 L HN 0.226 nan 8.230 nan 0.000 0.437 248 A N -0.370 122.457 122.820 0.012 0.000 1.898 248 A HA -0.162 4.158 4.320 0.000 0.000 0.216 248 A C 2.371 179.969 177.584 0.023 0.000 1.181 248 A CA 2.141 54.184 52.037 0.011 0.000 0.620 248 A CB -0.808 18.195 19.000 0.006 0.000 0.819 248 A HN 0.344 nan 8.150 nan 0.000 0.442 249 T N -0.381 114.189 114.554 0.028 0.000 2.708 249 T HA -0.198 4.152 4.350 0.000 0.000 0.266 249 T C 2.089 176.826 174.700 0.062 0.000 1.037 249 T CA 1.584 63.705 62.100 0.035 0.000 1.146 249 T CB -0.313 68.572 68.868 0.027 0.000 0.865 249 T HN 0.630 nan 8.240 nan 0.000 0.435 250 Q N 0.753 120.601 119.800 0.081 0.000 2.077 250 Q HA -0.201 4.139 4.340 0.000 0.000 0.206 250 Q C 2.473 178.603 176.000 0.216 0.000 0.989 250 Q CA 1.779 57.676 55.803 0.157 0.000 0.853 250 Q CB -0.355 28.477 28.738 0.158 0.000 0.907 250 Q HN 0.549 nan 8.270 nan 0.000 0.418 251 A N 0.816 123.703 122.820 0.111 0.000 1.865 251 A HA -0.185 4.135 4.320 0.000 0.000 0.217 251 A C 2.338 179.981 177.584 0.099 0.000 1.191 251 A CA 2.042 54.125 52.037 0.077 0.000 0.623 251 A CB -1.248 17.757 19.000 0.009 0.000 0.826 251 A HN 0.601 nan 8.150 nan 0.000 0.444 252 A N -0.085 122.774 122.820 0.064 0.000 1.940 252 A HA -0.224 4.096 4.320 0.000 0.000 0.219 252 A C 1.751 179.369 177.584 0.056 0.000 1.176 252 A CA 2.002 54.065 52.037 0.044 0.000 0.631 252 A CB -0.648 18.368 19.000 0.026 0.000 0.814 252 A HN 0.521 nan 8.150 nan 0.000 0.446 253 D N -1.429 119.019 120.400 0.080 0.000 2.117 253 D HA -0.144 4.496 4.640 0.000 0.000 0.197 253 D C 1.660 177.981 176.300 0.036 0.000 0.987 253 D CA 1.318 55.348 54.000 0.050 0.000 0.829 253 D CB -0.449 40.374 40.800 0.037 0.000 0.961 253 D HN 0.604 nan 8.370 nan 0.000 0.460 254 Y N 1.236 121.540 120.300 0.008 0.000 2.224 254 Y HA -0.155 4.395 4.550 0.000 0.000 0.289 254 Y C 2.490 178.354 175.900 -0.059 0.000 1.146 254 Y CA 1.260 59.360 58.100 -0.001 0.000 1.182 254 Y CB -0.043 38.419 38.460 0.003 0.000 0.983 254 Y HN -0.122 nan 8.280 nan 0.000 0.524 255 K N 0.497 120.948 120.400 0.084 0.000 2.057 255 K HA -0.198 4.122 4.320 0.000 0.000 0.207 255 K C 1.962 178.523 176.600 -0.065 0.000 1.049 255 K CA 1.503 57.775 56.287 -0.024 0.000 0.931 255 K CB -0.048 32.439 32.500 -0.022 0.000 0.714 255 K HN 0.195 nan 8.250 nan 0.000 0.440 256 K N 0.140 120.519 120.400 -0.035 0.000 2.032 256 K HA -0.127 4.193 4.320 0.000 0.000 0.209 256 K C 2.034 178.580 176.600 -0.090 0.000 1.048 256 K CA 1.578 57.838 56.287 -0.045 0.000 0.927 256 K CB -0.121 32.378 32.500 -0.002 0.000 0.712 256 K HN -0.012 nan 8.250 nan 0.000 0.441 257 V N 1.067 120.931 119.914 -0.084 0.000 2.261 257 V HA -0.231 3.889 4.120 0.000 0.000 0.246 257 V C 2.277 178.212 176.094 -0.264 0.000 1.047 257 V CA 1.631 63.838 62.300 -0.156 0.000 1.015 257 V CB -0.344 31.427 31.823 -0.087 0.000 0.642 257 V HN 0.094 nan 8.190 nan 0.000 0.446 258 V N -0.615 119.158 119.914 -0.234 0.000 2.490 258 V HA -0.295 3.825 4.120 0.000 0.000 0.250 258 V C 2.370 178.248 176.094 -0.360 0.000 1.061 258 V CA 1.845 63.923 62.300 -0.369 0.000 1.064 258 V CB -0.753 30.740 31.823 -0.550 0.000 0.670 258 V HN 0.583 nan 8.190 nan 0.000 0.461 259 Q N -0.347 119.294 119.800 -0.266 0.000 2.172 259 Q HA -0.074 4.266 4.340 0.000 0.000 0.200 259 Q C 2.441 178.318 176.000 -0.206 0.000 0.964 259 Q CA 1.408 57.086 55.803 -0.207 0.000 0.855 259 Q CB -0.316 28.336 28.738 -0.144 0.000 0.918 259 Q HN 0.682 nan 8.270 nan 0.000 0.444 260 A N 0.195 122.858 122.820 -0.261 0.000 1.933 260 A HA -0.223 4.097 4.320 0.000 0.000 0.218 260 A C 2.262 179.650 177.584 -0.326 0.000 1.175 260 A CA 1.431 53.277 52.037 -0.317 0.000 0.628 260 A CB -1.101 17.582 19.000 -0.529 0.000 0.814 260 A HN 0.572 nan 8.150 nan 0.000 0.444 261 c N -0.910 117.487 118.600 -0.339 0.000 2.476 261 c HA -0.024 4.546 4.570 0.000 0.000 0.278 261 c C 2.681 176.687 174.090 -0.141 0.000 1.274 261 c CA 1.406 57.589 56.329 -0.244 0.000 1.713 261 c CB -0.993 41.394 42.510 -0.205 0.000 2.039 261 c HN 0.582 nan 8.230 nan 0.000 0.484 262 M N 0.418 119.931 119.600 -0.145 0.000 2.346 262 M HA -0.132 4.348 4.480 0.000 0.000 0.263 262 M C 1.911 178.173 176.300 -0.063 0.000 1.064 262 M CA 1.514 56.767 55.300 -0.078 0.000 1.083 262 M CB -1.272 31.269 32.600 -0.099 0.000 1.399 262 M HN 0.588 nan 8.290 nan 0.000 0.435 263 Q N -0.548 119.198 119.800 -0.090 0.000 2.403 263 Q HA 0.096 4.436 4.340 0.000 0.000 0.203 263 Q C -0.192 175.775 176.000 -0.054 0.000 0.932 263 Q CA 0.121 55.883 55.803 -0.068 0.000 0.945 263 Q CB 0.574 29.265 28.738 -0.078 0.000 1.045 263 Q HN 0.200 nan 8.270 nan 0.000 0.511 264 V N 1.574 121.452 119.914 -0.059 0.000 2.349 264 V HA 0.019 4.140 4.120 0.000 0.000 0.284 264 V C 1.241 177.329 176.094 -0.010 0.000 1.014 264 V CA -0.102 62.176 62.300 -0.036 0.000 0.826 264 V CB 1.150 32.938 31.823 -0.059 0.000 1.009 264 V HN 0.354 nan 8.190 nan 0.000 0.431 265 T N 2.031 116.589 114.554 0.006 0.000 2.760 265 T HA -0.242 4.108 4.350 0.000 0.000 0.269 265 T C 1.423 176.142 174.700 0.032 0.000 1.047 265 T CA 1.464 63.575 62.100 0.019 0.000 1.139 265 T CB -0.190 68.691 68.868 0.021 0.000 0.855 265 T HN 0.587 nan 8.240 nan 0.000 0.471 266 R N -0.141 120.382 120.500 0.038 0.000 2.320 266 R HA 0.276 4.616 4.340 0.000 0.000 0.211 266 R C 0.627 176.963 176.300 0.060 0.000 0.931 266 R CA -0.178 55.955 56.100 0.056 0.000 1.071 266 R CB -0.456 29.887 30.300 0.071 0.000 1.025 266 R HN 0.416 nan 8.270 nan 0.000 0.495 267 c N 2.533 121.154 118.600 0.035 0.000 2.520 267 c HA 0.108 4.678 4.570 0.000 0.000 0.369 267 c C 1.714 175.839 174.090 0.058 0.000 1.244 267 c CA -0.724 55.621 56.329 0.027 0.000 1.677 267 c CB 0.179 42.666 42.510 -0.039 0.000 2.324 267 c HN 0.468 nan 8.230 nan 0.000 0.557 268 Q N 3.675 123.523 119.800 0.081 0.000 2.170 268 Q HA 0.149 4.490 4.340 0.000 0.000 0.203 268 Q C 1.167 177.236 176.000 0.114 0.000 0.976 268 Q CA 1.490 57.349 55.803 0.094 0.000 0.858 268 Q CB -0.177 28.624 28.738 0.104 0.000 0.907 268 Q HN 1.088 nan 8.270 nan 0.000 0.433 269 G N -1.649 107.223 108.800 0.120 0.000 2.333 269 G HA2 0.311 4.271 3.960 0.000 0.000 0.288 269 G HA3 0.311 4.271 3.960 0.000 0.000 0.288 269 G C -1.810 173.196 174.900 0.177 0.000 1.286 269 G CA -0.498 44.721 45.100 0.197 0.000 0.865 269 G HN -0.063 nan 8.290 nan 0.000 0.506 270 V N 0.270 120.365 119.914 0.301 0.000 2.638 270 V HA 0.744 4.865 4.120 0.000 0.000 0.306 270 V C -0.328 175.877 176.094 0.186 0.000 1.052 270 V CA -0.541 61.911 62.300 0.254 0.000 0.885 270 V CB 1.858 33.895 31.823 0.355 0.000 0.999 270 V HN 0.889 nan 8.190 nan 0.000 0.424 271 T N 3.982 118.562 114.554 0.043 0.000 2.792 271 T HA 0.540 4.890 4.350 0.000 0.000 0.280 271 T C -0.301 174.419 174.700 0.033 0.000 0.990 271 T CA -0.443 61.621 62.100 -0.060 0.000 0.960 271 T CB 1.549 70.329 68.868 -0.146 0.000 0.939 271 T HN 0.674 nan 8.240 nan 0.000 0.439 272 V N 1.153 121.087 119.914 0.034 0.000 2.567 272 V HA 0.460 4.580 4.120 0.000 0.000 0.289 272 V C 0.268 176.504 176.094 0.237 0.000 1.049 272 V CA -1.126 61.307 62.300 0.222 0.000 0.969 272 V CB 1.234 33.280 31.823 0.371 0.000 0.995 272 V HN 1.006 nan 8.190 nan 0.000 0.471 273 W N 5.397 126.758 121.300 0.101 0.000 1.303 273 W HA 0.525 5.185 4.660 0.000 0.000 0.478 273 W C 0.621 177.256 176.519 0.192 0.000 0.604 273 W CA 0.838 58.236 57.345 0.089 0.000 2.319 273 W CB -0.076 29.480 29.460 0.162 0.000 1.443 273 W HN 1.256 nan 8.180 nan 0.000 0.249 274 G N 1.011 109.812 108.800 0.003 0.000 2.355 274 G HA2 -0.155 3.805 3.960 0.000 0.000 0.619 274 G HA3 -0.155 3.805 3.960 0.000 0.000 0.619 274 G C -0.295 174.730 174.900 0.209 0.000 1.337 274 G CA -0.620 44.538 45.100 0.097 0.000 0.993 274 G HN 0.191 nan 8.290 nan 0.000 0.599 275 I N -0.630 120.063 120.570 0.206 0.000 3.132 275 I HA 0.254 4.425 4.170 0.000 0.000 0.255 275 I C 1.461 177.788 176.117 0.351 0.000 1.118 275 I CA 0.964 62.377 61.300 0.187 0.000 1.463 275 I CB 0.674 38.545 38.000 -0.215 0.000 1.356 275 I HN 0.587 nan 8.210 nan 0.000 0.463 276 T N -0.334 114.363 114.554 0.238 0.000 2.855 276 T HA 0.149 4.499 4.350 0.000 0.000 0.281 276 T C 0.399 175.138 174.700 0.066 0.000 1.007 276 T CA -0.593 61.570 62.100 0.105 0.000 1.009 276 T CB 1.245 69.934 68.868 -0.299 0.000 0.983 276 T HN 0.056 nan 8.240 nan 0.000 0.455 277 D N 2.395 122.822 120.400 0.044 0.000 2.265 277 D HA -0.097 4.543 4.640 0.000 0.000 0.208 277 D C 1.758 178.029 176.300 -0.048 0.000 0.977 277 D CA 0.950 54.977 54.000 0.046 0.000 0.871 277 D CB 0.155 40.975 40.800 0.033 0.000 0.925 277 D HN 0.648 nan 8.370 nan 0.000 0.485 278 K N -0.278 119.975 120.400 -0.246 0.000 2.152 278 K HA -0.168 4.152 4.320 0.000 0.000 0.206 278 K C 1.129 177.513 176.600 -0.360 0.000 1.048 278 K CA 1.182 57.207 56.287 -0.436 0.000 0.933 278 K CB 0.018 32.009 32.500 -0.848 0.000 0.721 278 K HN 0.306 nan 8.250 nan 0.000 0.447 279 Y N -0.499 119.847 120.300 0.077 0.000 2.500 279 Y HA 0.168 4.718 4.550 0.000 0.000 0.246 279 Y C 0.673 176.674 175.900 0.169 0.000 1.146 279 Y CA -0.873 57.293 58.100 0.109 0.000 1.230 279 Y CB 0.909 39.435 38.460 0.110 0.000 1.214 279 Y HN -0.075 nan 8.280 nan 0.000 0.526 280 S N 1.955 117.841 115.700 0.310 0.000 2.561 280 S HA -0.145 4.325 4.470 0.000 0.000 0.294 280 S C 1.166 176.011 174.600 0.408 0.000 1.294 280 S CA 0.000 58.428 58.200 0.380 0.000 1.055 280 S CB 0.333 63.721 63.200 0.313 0.000 0.819 280 S HN 0.620 nan 8.310 nan 0.000 0.503 281 W N 5.498 126.953 121.300 0.258 0.000 2.595 281 W HA 0.034 4.694 4.660 0.000 0.000 0.257 281 W C 1.132 177.772 176.519 0.200 0.000 1.267 281 W CA 0.709 58.191 57.345 0.228 0.000 1.300 281 W CB -1.923 27.712 29.460 0.291 0.000 1.120 281 W HN 0.479 nan 8.180 nan 0.000 0.618 282 V N 3.422 123.125 119.914 -0.351 0.000 2.231 282 V HA -0.296 3.824 4.120 0.000 0.000 0.248 282 V C 0.067 176.094 176.094 -0.111 0.000 1.054 282 V CA 3.027 65.100 62.300 -0.377 0.000 1.015 282 V CB -2.248 29.491 31.823 -0.140 0.000 0.638 282 V HN -0.031 nan 8.190 nan 0.000 0.444 283 P HA -0.164 nan 4.420 nan 0.000 0.216 283 P C 1.045 178.337 177.300 -0.014 0.000 1.154 283 P CA 1.812 64.918 63.100 0.010 0.000 0.865 283 P CB -0.099 31.622 31.700 0.035 0.000 0.789 284 D N -1.857 118.532 120.400 -0.019 0.000 2.277 284 D HA -0.045 4.595 4.640 0.000 0.000 0.208 284 D C 1.765 177.999 176.300 -0.110 0.000 0.962 284 D CA 0.725 54.710 54.000 -0.026 0.000 0.865 284 D CB -0.233 40.586 40.800 0.032 0.000 0.939 284 D HN 0.064 nan 8.370 nan 0.000 0.510 285 V N -0.586 119.177 119.914 -0.251 0.000 2.795 285 V HA 0.068 4.188 4.120 0.000 0.000 0.243 285 V C 0.230 175.922 176.094 -0.671 0.000 1.069 285 V CA 0.543 62.533 62.300 -0.516 0.000 1.089 285 V CB 0.132 31.444 31.823 -0.853 0.000 0.756 285 V HN -0.020 nan 8.190 nan 0.000 0.471 286 F N 2.505 122.325 119.950 -0.217 0.000 2.371 286 F HA 0.446 4.973 4.527 0.000 0.000 0.343 286 F C -2.305 173.432 175.800 -0.106 0.000 1.150 286 F CA -3.202 54.700 58.000 -0.163 0.000 1.220 286 F CB 0.259 39.136 39.000 -0.206 0.000 1.475 286 F HN 0.025 nan 8.300 nan 0.000 0.521 287 P HA 0.048 nan 4.420 nan 0.000 0.261 287 P C 0.966 178.291 177.300 0.043 0.000 1.173 287 P CA 1.331 64.447 63.100 0.028 0.000 0.760 287 P CB 1.018 32.723 31.700 0.008 0.000 0.783 288 G N 2.104 110.922 108.800 0.030 0.000 2.217 288 G HA2 -0.202 3.758 3.960 0.000 0.000 0.246 288 G HA3 -0.202 3.758 3.960 0.000 0.000 0.246 288 G C -0.053 174.860 174.900 0.021 0.000 0.990 288 G CA -0.093 45.021 45.100 0.024 0.000 0.627 288 G HN 0.590 nan 8.290 nan 0.000 0.522 289 E N -0.263 119.956 120.200 0.032 0.000 2.222 289 E HA 0.653 5.003 4.350 0.000 0.000 0.267 289 E C 0.575 177.185 176.600 0.016 0.000 0.963 289 E CA -0.200 56.206 56.400 0.010 0.000 0.837 289 E CB 1.966 31.653 29.700 -0.021 0.000 1.183 289 E HN 0.882 nan 8.360 nan 0.000 0.403 290 G N -0.159 108.646 108.800 0.009 0.000 2.452 290 G HA2 0.327 4.287 3.960 0.000 0.000 0.224 290 G HA3 0.327 4.287 3.960 0.000 0.000 0.224 290 G C -0.791 174.139 174.900 0.050 0.000 1.208 290 G CA 0.069 45.188 45.100 0.031 0.000 0.946 290 G HN 0.880 nan 8.290 nan 0.000 0.481 291 A N -1.362 121.495 122.820 0.062 0.000 2.665 291 A HA 0.132 4.452 4.320 0.000 0.000 0.301 291 A C 1.723 179.375 177.584 0.113 0.000 1.509 291 A CA 2.188 54.269 52.037 0.073 0.000 0.789 291 A CB -1.546 17.482 19.000 0.047 0.000 1.024 291 A HN 2.534 nan 8.150 nan 0.000 0.460 292 A N -1.250 121.663 122.820 0.156 0.000 2.218 292 A HA 0.539 4.859 4.320 0.000 0.000 0.209 292 A C 0.946 178.735 177.584 0.341 0.000 1.168 292 A CA 0.914 53.087 52.037 0.227 0.000 0.804 292 A CB 0.047 19.179 19.000 0.220 0.000 0.834 292 A HN 0.744 nan 8.150 nan 0.000 0.482 293 L N -1.974 119.428 121.223 0.298 0.000 2.397 293 L HA 0.290 4.630 4.340 0.000 0.000 0.266 293 L C 1.550 178.529 176.870 0.182 0.000 1.040 293 L CA -0.747 54.301 54.840 0.346 0.000 0.800 293 L CB 1.113 43.395 42.059 0.371 0.000 1.324 293 L HN -0.031 nan 8.230 nan 0.000 0.469 294 V N -1.178 118.841 119.914 0.174 0.000 2.667 294 V HA -0.097 4.023 4.120 0.000 0.000 0.252 294 V C 0.186 176.146 176.094 -0.223 0.000 1.065 294 V CA 1.010 63.212 62.300 -0.164 0.000 1.083 294 V CB -0.314 31.354 31.823 -0.257 0.000 0.692 294 V HN 0.448 nan 8.190 nan 0.000 0.468 295 W N 1.074 122.433 121.300 0.098 0.000 2.606 295 W HA 0.399 5.059 4.660 0.000 0.000 0.332 295 W C -0.346 176.165 176.519 -0.015 0.000 1.052 295 W CA -1.063 56.315 57.345 0.055 0.000 1.223 295 W CB 1.469 30.991 29.460 0.104 0.000 1.383 295 W HN 0.262 nan 8.180 nan 0.000 0.524 296 D N 0.227 120.709 120.400 0.136 0.000 2.447 296 D HA 0.260 4.900 4.640 0.000 0.000 0.265 296 D C 1.155 177.401 176.300 -0.090 0.000 1.250 296 D CA -0.383 53.633 54.000 0.027 0.000 1.046 296 D CB 0.193 40.998 40.800 0.009 0.000 1.095 296 D HN 0.278 nan 8.370 nan 0.000 0.555 297 A N -0.599 122.145 122.820 -0.126 0.000 2.178 297 A HA -0.060 4.260 4.320 0.000 0.000 0.218 297 A C 1.707 179.123 177.584 -0.281 0.000 1.157 297 A CA 1.111 53.003 52.037 -0.243 0.000 0.689 297 A CB -0.582 18.328 19.000 -0.151 0.000 0.787 297 A HN 0.393 nan 8.150 nan 0.000 0.465 298 S N -2.305 113.312 115.700 -0.139 0.000 2.593 298 S HA 0.336 4.806 4.470 0.000 0.000 0.236 298 S C -0.318 174.383 174.600 0.168 0.000 0.991 298 S CA -0.408 57.794 58.200 0.004 0.000 0.963 298 S CB -0.381 62.845 63.200 0.043 0.000 0.865 298 S HN 0.574 nan 8.310 nan 0.000 0.488 299 Y N -0.333 120.023 120.300 0.094 0.000 4.490 299 Y HA -0.319 4.231 4.550 0.000 0.000 0.233 299 Y C 0.671 176.734 175.900 0.273 0.000 1.101 299 Y CA 0.255 58.455 58.100 0.167 0.000 2.010 299 Y CB -2.296 36.193 38.460 0.049 0.000 1.622 299 Y HN 0.401 nan 8.280 nan 0.000 0.675 300 A N 0.733 123.716 122.820 0.272 0.000 2.331 300 A HA 0.539 4.859 4.320 0.000 0.000 0.283 300 A C 0.357 177.987 177.584 0.077 0.000 1.142 300 A CA -0.786 51.346 52.037 0.159 0.000 0.812 300 A CB 0.464 19.500 19.000 0.060 0.000 1.074 300 A HN 0.298 nan 8.150 nan 0.000 0.497 301 K N 2.031 122.373 120.400 -0.096 0.000 2.412 301 K HA 0.156 4.476 4.320 0.000 0.000 0.281 301 K C -0.142 176.289 176.600 -0.281 0.000 1.027 301 K CA 0.414 56.434 56.287 -0.444 0.000 0.989 301 K CB 0.619 32.708 32.500 -0.684 0.000 0.935 301 K HN 0.626 nan 8.250 nan 0.000 0.475 302 K N 2.974 123.201 120.400 -0.288 0.000 2.132 302 K HA 0.153 4.473 4.320 0.000 0.000 0.241 302 K C -1.787 174.721 176.600 -0.153 0.000 1.000 302 K CA -1.967 54.218 56.287 -0.170 0.000 0.911 302 K CB 0.541 32.955 32.500 -0.142 0.000 1.093 302 K HN 0.165 nan 8.250 nan 0.000 0.460 303 P HA -0.228 nan 4.420 nan 0.000 0.218 303 P C 0.683 177.921 177.300 -0.103 0.000 1.146 303 P CA 1.289 64.343 63.100 -0.077 0.000 0.813 303 P CB 0.090 31.761 31.700 -0.048 0.000 0.778 304 A N -1.421 121.289 122.820 -0.183 0.000 1.940 304 A HA -0.258 4.062 4.320 0.000 0.000 0.219 304 A C 2.201 179.594 177.584 -0.319 0.000 1.176 304 A CA 1.507 53.346 52.037 -0.329 0.000 0.631 304 A CB -1.865 16.702 19.000 -0.721 0.000 0.814 304 A HN 0.197 nan 8.150 nan 0.000 0.446 305 Y N 0.516 120.560 120.300 -0.425 0.000 2.081 305 Y HA -0.205 4.345 4.550 0.000 0.000 0.280 305 Y C 2.694 178.435 175.900 -0.265 0.000 1.163 305 Y CA 1.918 59.765 58.100 -0.421 0.000 1.135 305 Y CB -0.455 37.703 38.460 -0.504 0.000 0.970 305 Y HN 0.320 nan 8.280 nan 0.000 0.498 306 A N 0.282 123.129 122.820 0.046 0.000 1.933 306 A HA -0.140 4.180 4.320 0.000 0.000 0.218 306 A C 2.359 179.890 177.584 -0.089 0.000 1.175 306 A CA 1.798 53.838 52.037 0.005 0.000 0.628 306 A CB -1.471 17.543 19.000 0.023 0.000 0.814 306 A HN 0.638 nan 8.150 nan 0.000 0.444 307 A N -0.623 122.139 122.820 -0.097 0.000 1.902 307 A HA 0.010 4.330 4.320 0.000 0.000 0.217 307 A C 2.212 179.723 177.584 -0.123 0.000 1.181 307 A CA 1.736 53.724 52.037 -0.081 0.000 0.623 307 A CB -0.842 18.137 19.000 -0.035 0.000 0.818 307 A HN 0.375 nan 8.150 nan 0.000 0.443 308 V N -0.350 119.452 119.914 -0.187 0.000 2.358 308 V HA -0.288 3.832 4.120 0.000 0.000 0.246 308 V C 2.569 178.537 176.094 -0.210 0.000 1.047 308 V CA 2.226 64.387 62.300 -0.231 0.000 1.035 308 V CB -0.613 31.028 31.823 -0.303 0.000 0.658 308 V HN 0.715 nan 8.190 nan 0.000 0.452 309 M N 0.476 119.924 119.600 -0.254 0.000 2.117 309 M HA -0.208 4.272 4.480 0.000 0.000 0.262 309 M C 2.303 178.565 176.300 -0.063 0.000 1.065 309 M CA 2.246 57.449 55.300 -0.162 0.000 1.114 309 M CB -0.225 32.248 32.600 -0.213 0.000 1.361 309 M HN 0.585 nan 8.290 nan 0.000 0.408 310 E N -0.272 119.879 120.200 -0.080 0.000 2.208 310 E HA -0.108 4.242 4.350 0.000 0.000 0.193 310 E C 1.726 178.284 176.600 -0.070 0.000 0.988 310 E CA 1.055 57.422 56.400 -0.055 0.000 0.828 310 E CB -0.405 29.265 29.700 -0.050 0.000 0.763 310 E HN 0.577 nan 8.360 nan 0.000 0.478 311 A N 0.956 123.699 122.820 -0.129 0.000 2.014 311 A HA 0.069 4.389 4.320 0.000 0.000 0.218 311 A C 0.917 178.368 177.584 -0.222 0.000 1.163 311 A CA 0.386 52.301 52.037 -0.203 0.000 0.652 311 A CB -0.460 18.357 19.000 -0.304 0.000 0.808 311 A HN 0.211 nan 8.150 nan 0.000 0.449 312 F N 0.000 119.879 119.950 -0.118 0.000 2.286 312 F HA 0.000 4.527 4.527 0.000 0.000 0.279 312 F CA 0.000 57.935 58.000 -0.108 0.000 1.383 312 F CB 0.000 38.908 39.000 -0.153 0.000 1.145 312 F HN 0.000 nan 8.300 nan 0.000 0.574