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 3mpg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNYLFKNGRY MNEEGKIVAT DLLVQDGKIA KVAENITADN AEVIDVNGKL DATA SEQUENCE IAPGLVDVHV HLREPGGEHK ETIETGTLAA AKGGFTTICA MPNTRPVPDC DATA SEQUENCE REHMEDLQNR IKEKAHVNVL PYGAITVRQA GSEMTDFETL KELGAFAFTD DATA SEQUENCE DGVGVQDASM MLAAMKRAAK LNMAVVAHCE ENTLINKGCV HEGKFSEKHG DATA SEQUENCE LNGIPSVCES VHIARDILLA EAADCHYHVC HVSTKGSVRV IRDAKRAGIK DATA SEQUENCE VTAEVTPHHL VLCEDDIPSA DPNFKMNPPL RGKEDHEALI EGLLDGTIDM DATA SEQUENCE IATDHAPHTA EEKAQGIERA PFGITGFETA FPLLYTNLVK KGIITLEQLI DATA SEQUENCE QFLTEKPADT FGLEAGRLKE GRTADITIID LEQEEEIDPT TFLSKGKNTP DATA SEQUENCE FAGWKCQGWP VMTIVGGKIA WQKESA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.162 176.300 -0.229 0.000 1.140 1 M CA 0.000 55.167 55.300 -0.221 0.000 0.988 1 M CB 0.000 32.468 32.600 -0.219 0.000 1.302 2 N N 1.456 119.936 118.700 -0.368 0.000 2.839 2 N HA 0.378 5.126 4.740 0.014 0.000 0.258 2 N C -2.671 172.655 175.510 -0.307 0.000 1.150 2 N CA -0.129 52.772 53.050 -0.248 0.000 0.957 2 N CB 1.417 39.816 38.487 -0.145 0.000 1.560 2 N HN 0.744 nan 8.380 nan 0.000 0.588 3 Y N 1.552 121.809 120.300 -0.071 0.000 2.509 3 Y HA 0.689 5.248 4.550 0.014 0.000 0.341 3 Y C -0.180 175.627 175.900 -0.154 0.000 1.038 3 Y CA -0.999 56.999 58.100 -0.169 0.000 1.089 3 Y CB 1.716 40.039 38.460 -0.228 0.000 1.241 3 Y HN 0.422 nan 8.280 nan 0.000 0.468 4 L N 3.405 124.586 121.223 -0.071 0.000 2.518 4 L HA 0.534 4.883 4.340 0.014 0.000 0.262 4 L C -2.066 174.703 176.870 -0.168 0.000 0.982 4 L CA -0.756 54.054 54.840 -0.052 0.000 0.873 4 L CB 0.095 42.140 42.059 -0.023 0.000 1.198 4 L HN 0.345 nan 8.230 nan 0.000 0.427 5 F N 4.622 124.557 119.950 -0.024 0.000 2.444 5 F HA 0.457 4.993 4.527 0.015 0.000 0.360 5 F C 0.845 176.611 175.800 -0.056 0.000 1.106 5 F CA -0.018 57.948 58.000 -0.056 0.000 1.170 5 F CB 0.521 39.473 39.000 -0.080 0.000 1.113 5 F HN 0.253 nan 8.300 nan 0.000 0.521 6 K N 2.829 123.271 120.400 0.069 0.000 2.118 6 K HA 0.247 4.575 4.320 0.014 0.000 0.254 6 K C -0.101 176.518 176.600 0.031 0.000 0.961 6 K CA -0.801 55.505 56.287 0.032 0.000 0.876 6 K CB 1.058 33.557 32.500 -0.001 0.000 1.077 6 K HN 0.577 nan 8.250 nan 0.000 0.440 7 N N 0.667 119.376 118.700 0.015 0.000 2.614 7 N HA -0.174 4.575 4.740 0.014 0.000 0.276 7 N C -0.085 175.435 175.510 0.016 0.000 1.119 7 N CA 1.174 54.231 53.050 0.012 0.000 0.742 7 N CB -0.927 37.566 38.487 0.010 0.000 0.900 7 N HN 0.896 nan 8.380 nan 0.000 0.549 8 G N -0.116 108.687 108.800 0.006 0.000 3.222 8 G HA2 0.839 4.808 3.960 0.014 0.000 0.263 8 G HA3 0.839 4.808 3.960 0.014 0.000 0.263 8 G C -0.585 174.319 174.900 0.007 0.000 1.312 8 G CA -0.723 44.378 45.100 0.002 0.000 0.934 8 G HN 0.271 nan 8.290 nan 0.000 0.577 9 R N -1.389 119.124 120.500 0.023 0.000 2.710 9 R HA 0.529 4.878 4.340 0.014 0.000 0.270 9 R C -1.598 174.812 176.300 0.183 0.000 1.021 9 R CA -0.847 55.309 56.100 0.093 0.000 0.889 9 R CB 2.304 32.650 30.300 0.078 0.000 1.243 9 R HN 0.869 nan 8.270 nan 0.000 0.464 10 Y N -1.494 118.787 120.300 -0.032 0.000 2.788 10 Y HA 0.453 5.012 4.550 0.015 0.000 0.335 10 Y C -1.497 174.385 175.900 -0.030 0.000 1.287 10 Y CA -1.493 56.580 58.100 -0.044 0.000 1.068 10 Y CB 1.794 40.217 38.460 -0.063 0.000 1.340 10 Y HN 0.485 nan 8.280 nan 0.000 0.449 11 M N 4.825 124.165 119.600 -0.433 0.000 2.135 11 M HA 0.251 4.740 4.480 0.014 0.000 0.345 11 M C -1.033 174.694 176.300 -0.954 0.000 1.340 11 M CA -0.430 54.566 55.300 -0.507 0.000 1.162 11 M CB -0.134 32.307 32.600 -0.265 0.000 1.570 11 M HN 0.795 nan 8.290 nan 0.000 0.454 12 N N 3.462 121.678 118.700 -0.806 0.000 2.260 12 N HA -0.089 4.660 4.740 0.014 0.000 0.230 12 N C 0.258 175.572 175.510 -0.326 0.000 1.323 12 N CA -0.011 52.671 53.050 -0.613 0.000 0.897 12 N CB 0.136 38.484 38.487 -0.232 0.000 1.146 12 N HN 0.686 nan 8.380 nan 0.000 0.460 13 E N -1.655 118.444 120.200 -0.169 0.000 2.520 13 E HA -0.119 4.239 4.350 0.014 0.000 0.201 13 E C -0.140 176.408 176.600 -0.087 0.000 1.122 13 E CA 0.583 56.923 56.400 -0.100 0.000 0.896 13 E CB -0.250 29.426 29.700 -0.041 0.000 0.891 13 E HN 0.538 nan 8.360 nan 0.000 0.533 14 E N -0.302 119.836 120.200 -0.104 0.000 2.444 14 E HA 0.150 4.508 4.350 0.014 0.000 0.203 14 E C 1.491 178.037 176.600 -0.089 0.000 0.847 14 E CA 1.009 57.362 56.400 -0.078 0.000 1.142 14 E CB 1.128 30.793 29.700 -0.058 0.000 1.125 14 E HN 0.383 nan 8.360 nan 0.000 0.521 15 G N 0.866 109.598 108.800 -0.113 0.000 3.259 15 G HA2 -0.103 3.865 3.960 0.014 0.000 0.217 15 G HA3 -0.103 3.865 3.960 0.014 0.000 0.217 15 G C 0.325 175.167 174.900 -0.096 0.000 0.993 15 G CA -0.443 44.593 45.100 -0.106 0.000 0.836 15 G HN 0.020 nan 8.290 nan 0.000 0.514 16 K N 0.665 121.013 120.400 -0.087 0.000 2.098 16 K HA 0.652 4.980 4.320 0.014 0.000 0.244 16 K C 0.275 176.830 176.600 -0.074 0.000 1.014 16 K CA -0.421 55.831 56.287 -0.059 0.000 0.917 16 K CB 1.414 33.895 32.500 -0.033 0.000 1.072 16 K HN 0.414 nan 8.250 nan 0.000 0.477 17 I N -0.940 119.615 120.570 -0.025 0.000 2.307 17 I HA 0.384 4.562 4.170 0.014 0.000 0.289 17 I C -0.656 175.492 176.117 0.051 0.000 1.021 17 I CA -0.808 60.496 61.300 0.007 0.000 1.224 17 I CB 1.336 39.355 38.000 0.031 0.000 1.376 17 I HN 0.100 nan 8.210 nan 0.000 0.470 18 V N 6.390 126.369 119.914 0.109 0.000 2.531 18 V HA 0.750 4.879 4.120 0.014 0.000 0.301 18 V C 0.652 176.840 176.094 0.157 0.000 1.034 18 V CA -0.395 61.980 62.300 0.124 0.000 0.865 18 V CB 1.624 33.519 31.823 0.120 0.000 0.995 18 V HN 1.010 nan 8.190 nan 0.000 0.424 19 A N 5.469 128.342 122.820 0.088 0.000 2.566 19 A HA 0.569 4.897 4.320 0.014 0.000 0.245 19 A C 0.613 178.213 177.584 0.028 0.000 1.056 19 A CA 1.104 53.173 52.037 0.054 0.000 0.757 19 A CB -0.456 18.565 19.000 0.035 0.000 0.979 19 A HN 1.593 nan 8.150 nan 0.000 0.508 20 T N -0.157 114.380 114.554 -0.029 0.000 2.661 20 T HA 0.646 5.004 4.350 0.014 0.000 0.305 20 T C -1.223 173.403 174.700 -0.123 0.000 1.441 20 T CA -0.878 61.163 62.100 -0.098 0.000 0.999 20 T CB 1.312 70.050 68.868 -0.217 0.000 1.650 20 T HN 0.494 nan 8.240 nan 0.000 0.489 21 D N -0.452 119.872 120.400 -0.126 0.000 2.553 21 D HA 0.756 5.404 4.640 0.014 0.000 0.249 21 D C -1.019 175.219 176.300 -0.104 0.000 1.062 21 D CA -0.555 53.402 54.000 -0.071 0.000 1.085 21 D CB 2.258 43.047 40.800 -0.018 0.000 1.350 21 D HN 0.678 nan 8.370 nan 0.000 0.575 22 L N 0.884 122.108 121.223 0.002 0.000 2.543 22 L HA 0.397 4.746 4.340 0.014 0.000 0.265 22 L C -2.070 174.884 176.870 0.140 0.000 0.945 22 L CA -0.775 54.073 54.840 0.014 0.000 0.869 22 L CB 1.923 43.943 42.059 -0.065 0.000 1.294 22 L HN 0.184 nan 8.230 nan 0.000 0.405 23 L N 5.597 126.872 121.223 0.086 0.000 2.313 23 L HA 0.670 5.018 4.340 0.014 0.000 0.283 23 L C -1.173 175.762 176.870 0.108 0.000 1.013 23 L CA -0.254 54.645 54.840 0.099 0.000 0.816 23 L CB 1.868 43.953 42.059 0.044 0.000 1.236 23 L HN 0.345 nan 8.230 nan 0.000 0.419 24 V N 5.286 125.289 119.914 0.148 0.000 2.357 24 V HA 0.502 4.630 4.120 0.014 0.000 0.284 24 V C -0.441 175.690 176.094 0.062 0.000 1.018 24 V CA -0.506 61.874 62.300 0.133 0.000 0.841 24 V CB 1.214 33.181 31.823 0.241 0.000 0.991 24 V HN 0.768 nan 8.190 nan 0.000 0.437 25 Q N 2.929 122.747 119.800 0.031 0.000 2.309 25 Q HA 0.412 4.760 4.340 0.014 0.000 0.270 25 Q C -1.051 174.946 176.000 -0.005 0.000 1.023 25 Q CA -0.720 55.081 55.803 -0.003 0.000 0.758 25 Q CB 1.676 30.410 28.738 -0.006 0.000 1.247 25 Q HN 0.764 nan 8.270 nan 0.000 0.455 26 D N 1.968 122.356 120.400 -0.021 0.000 2.705 26 D HA -0.154 4.495 4.640 0.014 0.000 0.240 26 D C 0.596 176.897 176.300 0.001 0.000 1.137 26 D CA 1.653 55.644 54.000 -0.016 0.000 0.677 26 D CB -1.166 39.625 40.800 -0.015 0.000 1.049 26 D HN 1.093 nan 8.370 nan 0.000 0.427 27 G N -0.009 108.799 108.800 0.013 0.000 2.305 27 G HA2 -0.351 3.618 3.960 0.014 0.000 0.287 27 G HA3 -0.351 3.618 3.960 0.014 0.000 0.287 27 G C 0.161 175.078 174.900 0.029 0.000 1.036 27 G CA 1.091 46.209 45.100 0.030 0.000 0.887 27 G HN 0.567 nan 8.290 nan 0.000 0.505 28 K N -1.183 119.236 120.400 0.032 0.000 2.532 28 K HA 0.478 4.806 4.320 0.014 0.000 0.265 28 K C 0.123 176.743 176.600 0.034 0.000 0.948 28 K CA -1.175 55.128 56.287 0.026 0.000 0.842 28 K CB 1.765 34.275 32.500 0.016 0.000 1.392 28 K HN 0.053 nan 8.250 nan 0.000 0.436 29 I N 3.113 123.699 120.570 0.027 0.000 2.349 29 I HA -0.023 4.155 4.170 0.014 0.000 0.302 29 I C 1.293 177.423 176.117 0.021 0.000 1.180 29 I CA 0.125 61.440 61.300 0.026 0.000 1.405 29 I CB 0.358 38.366 38.000 0.013 0.000 1.474 29 I HN 0.801 nan 8.210 nan 0.000 0.632 30 A N 5.665 128.500 122.820 0.025 0.000 2.019 30 A HA -0.039 4.289 4.320 0.014 0.000 0.219 30 A C 1.152 178.743 177.584 0.012 0.000 1.164 30 A CA 1.442 53.489 52.037 0.016 0.000 0.644 30 A CB 0.127 19.137 19.000 0.016 0.000 0.805 30 A HN 0.566 nan 8.150 nan 0.000 0.449 31 K N -1.344 119.063 120.400 0.011 0.000 2.589 31 K HA 0.433 4.761 4.320 0.014 0.000 0.265 31 K C -2.201 174.388 176.600 -0.019 0.000 0.935 31 K CA -0.326 55.961 56.287 0.000 0.000 0.850 31 K CB 1.818 34.318 32.500 0.000 0.000 1.372 31 K HN -0.056 nan 8.250 nan 0.000 0.420 32 V N 2.329 122.225 119.914 -0.030 0.000 2.320 32 V HA 0.681 4.809 4.120 0.014 0.000 0.268 32 V C -0.395 175.653 176.094 -0.076 0.000 1.021 32 V CA -0.598 61.650 62.300 -0.087 0.000 0.813 32 V CB 0.856 32.640 31.823 -0.066 0.000 1.054 32 V HN 0.794 nan 8.190 nan 0.000 0.444 33 A N 2.480 125.253 122.820 -0.078 0.000 2.569 33 A HA 0.821 5.149 4.320 0.014 0.000 0.290 33 A C -0.644 176.907 177.584 -0.054 0.000 1.136 33 A CA -0.715 51.294 52.037 -0.046 0.000 0.710 33 A CB 1.559 20.548 19.000 -0.017 0.000 1.303 33 A HN 0.587 nan 8.150 nan 0.000 0.413 34 E N 1.345 121.529 120.200 -0.026 0.000 2.338 34 E HA 0.239 4.597 4.350 0.014 0.000 0.272 34 E C -0.704 175.887 176.600 -0.014 0.000 1.029 34 E CA -0.290 56.098 56.400 -0.020 0.000 0.872 34 E CB 0.152 29.852 29.700 -0.000 0.000 1.015 34 E HN 0.532 nan 8.360 nan 0.000 0.417 35 N N 3.328 122.020 118.700 -0.014 0.000 2.527 35 N HA -0.208 4.540 4.740 0.014 0.000 0.293 35 N C -0.840 174.665 175.510 -0.009 0.000 1.283 35 N CA 0.891 53.936 53.050 -0.008 0.000 0.702 35 N CB -0.909 37.575 38.487 -0.004 0.000 0.937 35 N HN 0.497 nan 8.380 nan 0.000 0.536 36 I N 0.821 121.386 120.570 -0.009 0.000 2.566 36 I HA 0.270 4.448 4.170 0.014 0.000 0.303 36 I C 0.775 176.888 176.117 -0.006 0.000 0.983 36 I CA -0.281 61.015 61.300 -0.007 0.000 1.235 36 I CB 1.539 39.536 38.000 -0.005 0.000 1.386 36 I HN 0.110 nan 8.210 nan 0.000 0.494 37 T N 4.213 118.764 114.554 -0.007 0.000 2.847 37 T HA 0.646 5.005 4.350 0.014 0.000 0.291 37 T C -0.514 174.181 174.700 -0.009 0.000 0.998 37 T CA -0.523 61.572 62.100 -0.008 0.000 0.967 37 T CB 1.361 70.224 68.868 -0.008 0.000 0.954 37 T HN 0.700 nan 8.240 nan 0.000 0.441 38 A N 3.435 126.248 122.820 -0.012 0.000 2.969 38 A HA 0.391 4.719 4.320 0.014 0.000 0.303 38 A C 1.169 178.741 177.584 -0.020 0.000 1.198 38 A CA -0.723 51.305 52.037 -0.015 0.000 0.819 38 A CB 0.333 19.325 19.000 -0.014 0.000 1.385 38 A HN 0.838 nan 8.150 nan 0.000 0.479 39 D N 2.553 122.941 120.400 -0.019 0.000 2.154 39 D HA -0.317 4.332 4.640 0.014 0.000 0.190 39 D C 1.133 177.417 176.300 -0.027 0.000 1.003 39 D CA 1.933 55.920 54.000 -0.022 0.000 0.849 39 D CB -0.383 40.405 40.800 -0.019 0.000 0.942 39 D HN 0.642 nan 8.370 nan 0.000 0.446 40 N N 1.839 120.521 118.700 -0.030 0.000 2.573 40 N HA -0.052 4.697 4.740 0.014 0.000 0.187 40 N C 0.446 175.927 175.510 -0.048 0.000 1.107 40 N CA 0.607 53.635 53.050 -0.037 0.000 0.918 40 N CB -0.277 38.188 38.487 -0.037 0.000 0.966 40 N HN 0.294 nan 8.380 nan 0.000 0.448 41 A N 1.173 123.967 122.820 -0.043 0.000 2.354 41 A HA 0.126 4.454 4.320 0.014 0.000 0.281 41 A C 0.160 177.717 177.584 -0.045 0.000 1.174 41 A CA -0.523 51.484 52.037 -0.050 0.000 0.828 41 A CB 0.016 18.995 19.000 -0.034 0.000 1.099 41 A HN 0.391 nan 8.150 nan 0.000 0.516 42 E N 2.923 123.092 120.200 -0.052 0.000 2.383 42 E HA 0.180 4.538 4.350 0.014 0.000 0.257 42 E C -0.101 176.491 176.600 -0.012 0.000 1.079 42 E CA -0.157 56.231 56.400 -0.021 0.000 0.934 42 E CB 0.423 30.123 29.700 0.001 0.000 0.978 42 E HN 0.543 nan 8.360 nan 0.000 0.462 43 V N 6.295 126.182 119.914 -0.044 0.000 2.740 43 V HA 0.163 4.291 4.120 0.014 0.000 0.303 43 V C -0.021 175.997 176.094 -0.126 0.000 1.054 43 V CA 0.271 62.525 62.300 -0.078 0.000 1.106 43 V CB 0.495 32.285 31.823 -0.056 0.000 0.957 43 V HN 0.605 nan 8.190 nan 0.000 0.486 44 I N 5.554 126.004 120.570 -0.200 0.000 2.517 44 I HA 0.305 4.483 4.170 0.014 0.000 0.280 44 I C -1.019 175.018 176.117 -0.133 0.000 1.061 44 I CA -0.534 60.617 61.300 -0.248 0.000 1.091 44 I CB 1.615 39.279 38.000 -0.560 0.000 1.205 44 I HN 0.512 nan 8.210 nan 0.000 0.459 45 D N 5.800 126.158 120.400 -0.069 0.000 2.365 45 D HA 0.116 4.765 4.640 0.014 0.000 0.237 45 D C 1.107 177.409 176.300 0.003 0.000 1.190 45 D CA -0.194 53.794 54.000 -0.021 0.000 0.867 45 D CB 1.644 42.431 40.800 -0.021 0.000 1.050 45 D HN 0.406 nan 8.370 nan 0.000 0.491 46 V N 1.056 120.996 119.914 0.044 0.000 3.510 46 V HA 0.032 4.160 4.120 0.014 0.000 0.270 46 V C 0.495 176.605 176.094 0.027 0.000 1.201 46 V CA -0.215 62.116 62.300 0.052 0.000 1.166 46 V CB -0.992 30.884 31.823 0.088 0.000 0.825 46 V HN 0.645 nan 8.190 nan 0.000 0.484 47 N N 1.442 120.153 118.700 0.019 0.000 2.667 47 N HA -0.221 4.527 4.740 0.014 0.000 0.263 47 N C 1.212 176.733 175.510 0.019 0.000 1.038 47 N CA 1.286 54.346 53.050 0.015 0.000 0.749 47 N CB -1.404 37.090 38.487 0.011 0.000 0.892 47 N HN 1.294 nan 8.380 nan 0.000 0.546 48 G N -1.041 107.771 108.800 0.020 0.000 2.245 48 G HA2 -0.401 3.567 3.960 0.014 0.000 0.264 48 G HA3 -0.401 3.567 3.960 0.014 0.000 0.264 48 G C 0.439 175.351 174.900 0.021 0.000 0.985 48 G CA 1.151 46.264 45.100 0.023 0.000 0.625 48 G HN 0.591 nan 8.290 nan 0.000 0.536 49 K N -0.309 120.100 120.400 0.015 0.000 2.229 49 K HA 0.444 4.773 4.320 0.014 0.000 0.250 49 K C 0.591 177.184 176.600 -0.012 0.000 1.016 49 K CA -0.211 56.077 56.287 0.002 0.000 0.866 49 K CB 0.541 33.041 32.500 -0.000 0.000 1.028 49 K HN 0.252 nan 8.250 nan 0.000 0.514 50 L N 2.333 123.533 121.223 -0.039 0.000 2.276 50 L HA 0.327 4.675 4.340 0.014 0.000 0.286 50 L C -0.808 176.009 176.870 -0.090 0.000 1.061 50 L CA -0.469 54.343 54.840 -0.047 0.000 0.807 50 L CB 0.505 42.523 42.059 -0.069 0.000 1.177 50 L HN 0.442 nan 8.230 nan 0.000 0.429 51 I N 5.445 125.973 120.570 -0.071 0.000 2.315 51 I HA 0.516 4.695 4.170 0.014 0.000 0.291 51 I C 0.081 176.143 176.117 -0.092 0.000 1.006 51 I CA -0.135 61.077 61.300 -0.147 0.000 1.265 51 I CB 1.428 39.315 38.000 -0.188 0.000 1.387 51 I HN 0.686 nan 8.210 nan 0.000 0.475 52 A N 8.869 131.590 122.820 -0.165 0.000 2.539 52 A HA 0.831 5.159 4.320 0.014 0.000 0.296 52 A C -2.794 174.696 177.584 -0.156 0.000 1.073 52 A CA -1.574 50.382 52.037 -0.134 0.000 0.700 52 A CB 1.808 20.692 19.000 -0.192 0.000 1.296 52 A HN 0.410 nan 8.150 nan 0.000 0.405 53 P HA 0.218 nan 4.420 nan 0.000 0.272 53 P C 0.555 177.774 177.300 -0.134 0.000 1.223 53 P CA 0.385 63.425 63.100 -0.099 0.000 0.784 53 P CB 0.575 32.242 31.700 -0.054 0.000 0.923 54 G N 3.095 111.825 108.800 -0.118 0.000 2.265 54 G HA2 0.118 4.086 3.960 0.014 0.000 0.240 54 G HA3 0.118 4.086 3.960 0.014 0.000 0.240 54 G C 0.330 175.149 174.900 -0.136 0.000 1.270 54 G CA -0.437 44.582 45.100 -0.134 0.000 0.901 54 G HN 0.433 nan 8.290 nan 0.000 0.507 55 L N 1.422 122.500 121.223 -0.242 0.000 2.439 55 L HA 0.225 4.573 4.340 0.014 0.000 0.269 55 L C 0.224 177.115 176.870 0.034 0.000 1.179 55 L CA -0.528 54.167 54.840 -0.242 0.000 0.828 55 L CB 0.916 42.505 42.059 -0.783 0.000 1.106 55 L HN 0.139 nan 8.230 nan 0.000 0.467 56 V N 1.233 121.238 119.914 0.152 0.000 2.384 56 V HA 0.254 4.383 4.120 0.014 0.000 0.287 56 V C -0.720 175.555 176.094 0.302 0.000 1.020 56 V CA -0.456 61.963 62.300 0.199 0.000 0.850 56 V CB 1.708 33.600 31.823 0.115 0.000 0.987 56 V HN 0.645 nan 8.190 nan 0.000 0.436 57 D N 2.781 123.317 120.400 0.226 0.000 2.440 57 D HA 0.390 5.039 4.640 0.014 0.000 0.239 57 D C 0.544 176.833 176.300 -0.018 0.000 1.084 57 D CA -0.377 53.688 54.000 0.108 0.000 0.843 57 D CB 2.035 42.739 40.800 -0.159 0.000 1.097 57 D HN 0.385 nan 8.370 nan 0.000 0.531 58 V N 1.632 121.557 119.914 0.018 0.000 3.646 58 V HA 0.297 4.425 4.120 0.014 0.000 0.277 58 V C 0.139 176.269 176.094 0.060 0.000 1.274 58 V CA 0.284 62.535 62.300 -0.081 0.000 1.164 58 V CB -0.951 30.847 31.823 -0.042 0.000 0.926 58 V HN 0.589 nan 8.190 nan 0.000 0.442 59 H N -0.585 118.461 119.070 -0.041 0.000 3.177 59 H HA 0.753 5.318 4.556 0.014 0.000 0.314 59 H C -1.501 173.716 175.328 -0.184 0.000 1.059 59 H CA -0.412 55.576 56.048 -0.100 0.000 1.515 59 H CB 1.559 31.286 29.762 -0.058 0.000 1.672 59 H HN 0.179 nan 8.280 nan 0.000 0.514 60 V N 3.950 123.792 119.914 -0.121 0.000 3.114 60 V HA 0.283 4.412 4.120 0.014 0.000 0.308 60 V C -0.856 174.993 176.094 -0.408 0.000 1.168 60 V CA -0.904 61.290 62.300 -0.176 0.000 1.015 60 V CB 2.453 34.246 31.823 -0.050 0.000 1.050 60 V HN 0.765 nan 8.190 nan 0.000 0.433 61 H N 3.733 122.793 119.070 -0.017 0.000 2.953 61 H HA 0.417 4.981 4.556 0.013 0.000 0.290 61 H C 0.178 175.493 175.328 -0.022 0.000 1.113 61 H CA -0.312 55.705 56.048 -0.052 0.000 1.454 61 H CB 1.608 31.297 29.762 -0.121 0.000 1.525 61 H HN 0.452 nan 8.280 nan 0.000 0.505 62 L N 1.616 122.886 121.223 0.080 0.000 2.554 62 L HA -0.034 4.314 4.340 0.014 0.000 0.226 62 L C 1.152 178.035 176.870 0.022 0.000 1.137 62 L CA 0.196 55.077 54.840 0.070 0.000 0.863 62 L CB 0.012 42.097 42.059 0.044 0.000 0.985 62 L HN 0.456 nan 8.230 nan 0.000 0.451 63 R N -0.766 119.740 120.500 0.011 0.000 4.070 63 R HA -0.248 4.100 4.340 0.014 0.000 0.439 63 R C 0.606 176.894 176.300 -0.019 0.000 0.831 63 R CA 1.602 57.681 56.100 -0.035 0.000 1.684 63 R CB -1.432 28.802 30.300 -0.109 0.000 2.331 63 R HN 0.538 nan 8.270 nan 0.000 0.477 64 E N 2.961 123.158 120.200 -0.005 0.000 2.249 64 E HA 0.329 4.687 4.350 0.014 0.000 0.280 64 E C -2.129 174.472 176.600 0.001 0.000 1.016 64 E CA -1.974 54.426 56.400 0.001 0.000 0.830 64 E CB 1.548 31.249 29.700 0.003 0.000 1.081 64 E HN -0.020 nan 8.360 nan 0.000 0.395 65 P HA 0.262 nan 4.420 nan 0.000 0.282 65 P C 0.324 177.623 177.300 -0.002 0.000 1.249 65 P CA 0.282 63.380 63.100 -0.003 0.000 0.806 65 P CB 1.697 33.389 31.700 -0.014 0.000 0.984 66 G N 1.839 110.648 108.800 0.015 0.000 2.799 66 G HA2 -0.144 3.824 3.960 0.014 0.000 0.200 66 G HA3 -0.144 3.824 3.960 0.014 0.000 0.200 66 G C 0.583 175.528 174.900 0.074 0.000 1.206 66 G CA -0.049 45.069 45.100 0.029 0.000 0.827 66 G HN 0.828 nan 8.290 nan 0.000 0.511 67 G N 0.523 109.349 108.800 0.042 0.000 4.486 67 G HA2 0.545 4.513 3.960 0.014 0.000 0.306 67 G HA3 0.545 4.513 3.960 0.014 0.000 0.306 67 G C 0.652 175.527 174.900 -0.041 0.000 1.331 67 G CA 0.806 45.915 45.100 0.015 0.000 1.113 67 G HN 0.321 nan 8.290 nan 0.000 0.594 68 E N 0.827 121.081 120.200 0.089 0.000 2.171 68 E HA -0.213 4.145 4.350 0.014 0.000 0.197 68 E C 2.329 178.969 176.600 0.066 0.000 0.997 68 E CA 1.610 58.048 56.400 0.064 0.000 0.810 68 E CB -0.150 29.598 29.700 0.081 0.000 0.738 68 E HN 0.743 nan 8.360 nan 0.000 0.467 69 H N 0.383 119.454 119.070 0.003 0.000 2.389 69 H HA 0.056 4.620 4.556 0.014 0.000 0.299 69 H C 1.467 176.796 175.328 0.002 0.000 1.081 69 H CA 1.360 57.411 56.048 0.005 0.000 1.345 69 H CB -0.264 29.502 29.762 0.006 0.000 1.393 69 H HN 0.121 nan 8.280 nan 0.000 0.520 70 K N 0.349 120.409 120.400 -0.567 0.000 2.031 70 K HA -0.036 4.292 4.320 0.014 0.000 0.205 70 K C 0.516 177.004 176.600 -0.188 0.000 1.049 70 K CA 1.330 57.386 56.287 -0.386 0.000 0.939 70 K CB 0.298 32.518 32.500 -0.466 0.000 0.717 70 K HN 0.237 nan 8.250 nan 0.000 0.438 71 E N -0.919 119.196 120.200 -0.141 0.000 2.401 71 E HA 0.229 4.587 4.350 0.014 0.000 0.280 71 E C -1.712 174.873 176.600 -0.024 0.000 1.039 71 E CA -0.401 55.968 56.400 -0.051 0.000 0.814 71 E CB 1.981 31.660 29.700 -0.036 0.000 1.275 71 E HN -0.093 nan 8.360 nan 0.000 0.448 72 T N 2.914 117.468 114.554 0.001 0.000 2.930 72 T HA 0.422 4.780 4.350 0.014 0.000 0.290 72 T C 1.253 175.946 174.700 -0.012 0.000 1.052 72 T CA -0.615 61.483 62.100 -0.004 0.000 1.017 72 T CB 0.818 69.684 68.868 -0.003 0.000 1.137 72 T HN 0.533 nan 8.240 nan 0.000 0.511 73 I N 0.970 121.527 120.570 -0.021 0.000 2.286 73 I HA -0.194 3.985 4.170 0.014 0.000 0.248 73 I C 2.634 178.692 176.117 -0.099 0.000 1.115 73 I CA 1.580 62.858 61.300 -0.037 0.000 1.392 73 I CB -0.172 37.812 38.000 -0.027 0.000 1.065 73 I HN 0.793 nan 8.210 nan 0.000 0.418 74 E N 0.786 120.908 120.200 -0.130 0.000 2.076 74 E HA -0.171 4.187 4.350 0.014 0.000 0.190 74 E C 2.016 178.448 176.600 -0.281 0.000 0.979 74 E CA 1.716 57.934 56.400 -0.302 0.000 0.807 74 E CB -0.606 28.960 29.700 -0.223 0.000 0.761 74 E HN 0.495 nan 8.360 nan 0.000 0.454 75 T N -1.233 113.251 114.554 -0.116 0.000 2.821 75 T HA -0.004 4.354 4.350 0.014 0.000 0.267 75 T C 2.117 176.800 174.700 -0.027 0.000 1.046 75 T CA 1.034 63.104 62.100 -0.050 0.000 1.139 75 T CB -0.605 68.268 68.868 0.008 0.000 0.871 75 T HN 0.288 nan 8.240 nan 0.000 0.454 76 G N 1.698 110.495 108.800 -0.006 0.000 2.403 76 G HA2 -0.104 3.864 3.960 0.014 0.000 0.216 76 G HA3 -0.104 3.864 3.960 0.014 0.000 0.216 76 G C 1.878 176.746 174.900 -0.052 0.000 1.154 76 G CA 1.347 46.492 45.100 0.074 0.000 0.784 76 G HN 0.671 nan 8.290 nan 0.000 0.538 77 T N -0.646 113.821 114.554 -0.145 0.000 2.942 77 T HA 0.030 4.389 4.350 0.014 0.000 0.265 77 T C 2.247 176.815 174.700 -0.220 0.000 1.062 77 T CA 1.011 62.981 62.100 -0.217 0.000 1.139 77 T CB -0.135 68.637 68.868 -0.160 0.000 0.883 77 T HN 0.059 nan 8.240 nan 0.000 0.468 78 L N 1.635 122.742 121.223 -0.193 0.000 2.156 78 L HA 0.420 4.769 4.340 0.014 0.000 0.208 78 L C 2.728 179.492 176.870 -0.177 0.000 1.095 78 L CA 1.410 56.207 54.840 -0.072 0.000 0.770 78 L CB -1.136 40.933 42.059 0.016 0.000 0.914 78 L HN 0.337 nan 8.230 nan 0.000 0.439 79 A N -0.694 122.013 122.820 -0.189 0.000 2.015 79 A HA 0.021 4.349 4.320 0.014 0.000 0.219 79 A C 2.401 179.742 177.584 -0.404 0.000 1.163 79 A CA 1.382 53.292 52.037 -0.211 0.000 0.646 79 A CB -0.848 18.144 19.000 -0.013 0.000 0.806 79 A HN 0.518 nan 8.150 nan 0.000 0.448 80 A N -0.073 122.344 122.820 -0.672 0.000 1.897 80 A HA 0.261 4.589 4.320 0.014 0.000 0.215 80 A C 2.486 179.809 177.584 -0.434 0.000 1.181 80 A CA 1.716 53.119 52.037 -1.057 0.000 0.620 80 A CB -0.959 17.252 19.000 -1.314 0.000 0.821 80 A HN 0.945 nan 8.150 nan 0.000 0.443 81 A N 0.098 122.728 122.820 -0.317 0.000 1.883 81 A HA -0.209 4.120 4.320 0.014 0.000 0.217 81 A C 2.130 179.530 177.584 -0.306 0.000 1.186 81 A CA 2.137 54.068 52.037 -0.177 0.000 0.624 81 A CB -0.532 18.457 19.000 -0.018 0.000 0.822 81 A HN 0.543 nan 8.150 nan 0.000 0.444 82 K N -0.710 119.300 120.400 -0.651 0.000 2.103 82 K HA -0.129 4.200 4.320 0.014 0.000 0.207 82 K C 1.828 178.022 176.600 -0.677 0.000 1.048 82 K CA 1.462 56.971 56.287 -1.297 0.000 0.930 82 K CB -0.503 31.165 32.500 -1.387 0.000 0.716 82 K HN 0.410 nan 8.250 nan 0.000 0.444 83 G N -1.031 107.550 108.800 -0.365 0.000 2.598 83 G HA2 0.029 3.997 3.960 0.014 0.000 0.215 83 G HA3 0.029 3.997 3.960 0.014 0.000 0.215 83 G C 0.917 175.684 174.900 -0.222 0.000 1.131 83 G CA 0.640 45.664 45.100 -0.126 0.000 0.785 83 G HN 0.569 nan 8.290 nan 0.000 0.539 84 G N -1.424 107.211 108.800 -0.275 0.000 2.179 84 G HA2 -0.213 3.755 3.960 0.014 0.000 0.220 84 G HA3 -0.213 3.755 3.960 0.014 0.000 0.220 84 G C 0.158 174.790 174.900 -0.445 0.000 0.990 84 G CA -0.220 44.650 45.100 -0.384 0.000 0.646 84 G HN 0.283 nan 8.290 nan 0.000 0.517 85 F N 1.598 121.395 119.950 -0.255 0.000 2.412 85 F HA 0.529 5.064 4.527 0.013 0.000 0.348 85 F C 1.706 177.371 175.800 -0.225 0.000 1.102 85 F CA 0.627 58.483 58.000 -0.239 0.000 1.196 85 F CB 1.692 40.498 39.000 -0.323 0.000 1.144 85 F HN 0.078 nan 8.300 nan 0.000 0.541 86 T N -3.088 111.464 114.554 -0.004 0.000 2.975 86 T HA 0.181 4.539 4.350 0.014 0.000 0.257 86 T C 0.370 175.050 174.700 -0.033 0.000 1.003 86 T CA -0.010 62.069 62.100 -0.034 0.000 0.932 86 T CB 0.050 68.893 68.868 -0.042 0.000 1.087 86 T HN 0.439 nan 8.240 nan 0.000 0.512 87 T N 2.381 116.928 114.554 -0.013 0.000 2.890 87 T HA 0.684 5.042 4.350 0.014 0.000 0.295 87 T C -1.382 173.272 174.700 -0.077 0.000 0.993 87 T CA -0.411 61.657 62.100 -0.052 0.000 0.979 87 T CB 1.359 70.202 68.868 -0.042 0.000 0.967 87 T HN 0.091 nan 8.240 nan 0.000 0.441 88 I N 2.305 122.789 120.570 -0.144 0.000 2.569 88 I HA 0.474 4.653 4.170 0.014 0.000 0.296 88 I C -0.453 175.501 176.117 -0.272 0.000 1.028 88 I CA -0.562 60.637 61.300 -0.168 0.000 1.082 88 I CB 1.683 39.603 38.000 -0.132 0.000 1.264 88 I HN 0.658 nan 8.210 nan 0.000 0.429 89 C N 5.437 124.536 119.300 -0.335 0.000 2.301 89 C HA 0.828 5.296 4.460 0.014 0.000 0.323 89 C C 0.462 175.350 174.990 -0.170 0.000 1.265 89 C CA -0.943 57.768 59.018 -0.512 0.000 1.503 89 C CB 0.073 27.180 27.740 -1.055 0.000 2.195 89 C HN 0.814 nan 8.230 nan 0.000 0.477 90 A N 5.774 128.536 122.820 -0.097 0.000 2.301 90 A HA 0.710 5.038 4.320 0.014 0.000 0.298 90 A C 0.182 177.787 177.584 0.036 0.000 1.185 90 A CA -0.326 51.685 52.037 -0.045 0.000 0.830 90 A CB 0.320 19.294 19.000 -0.044 0.000 1.112 90 A HN 0.817 nan 8.150 nan 0.000 0.508 91 M N 3.528 122.990 119.600 -0.230 0.000 2.245 91 M HA 0.183 4.672 4.480 0.014 0.000 0.330 91 M C -1.507 174.736 176.300 -0.094 0.000 1.098 91 M CA -2.023 53.067 55.300 -0.349 0.000 1.172 91 M CB 0.144 32.413 32.600 -0.551 0.000 1.467 91 M HN 0.483 nan 8.290 nan 0.000 0.454 92 P HA 0.035 nan 4.420 nan 0.000 0.256 92 P C -0.195 177.120 177.300 0.025 0.000 1.384 92 P CA 0.243 63.354 63.100 0.018 0.000 0.879 92 P CB -0.491 31.241 31.700 0.053 0.000 1.403 93 N N 0.595 119.316 118.700 0.036 0.000 2.843 93 N HA 0.019 4.767 4.740 0.014 0.000 0.284 93 N C -0.024 175.503 175.510 0.028 0.000 1.274 93 N CA -0.041 53.030 53.050 0.035 0.000 1.045 93 N CB -0.818 37.690 38.487 0.034 0.000 1.370 93 N HN 0.062 nan 8.380 nan 0.000 0.525 94 T N -2.142 112.423 114.554 0.018 0.000 2.841 94 T HA 0.729 5.087 4.350 0.014 0.000 0.276 94 T C -0.368 174.322 174.700 -0.018 0.000 1.003 94 T CA -0.906 61.195 62.100 0.003 0.000 0.995 94 T CB 1.481 70.350 68.868 0.001 0.000 1.260 94 T HN 0.147 nan 8.240 nan 0.000 0.581 95 R N 1.523 122.005 120.500 -0.030 0.000 2.502 95 R HA 0.527 4.876 4.340 0.014 0.000 0.298 95 R C -2.579 173.668 176.300 -0.088 0.000 1.018 95 R CA -1.661 54.405 56.100 -0.056 0.000 0.899 95 R CB 1.696 31.982 30.300 -0.023 0.000 1.181 95 R HN 0.562 nan 8.270 nan 0.000 0.444 96 P HA 0.080 nan 4.420 nan 0.000 0.273 96 P C -0.460 176.699 177.300 -0.235 0.000 1.250 96 P CA -0.326 62.576 63.100 -0.330 0.000 0.793 96 P CB 0.785 31.957 31.700 -0.880 0.000 1.011 97 V N 1.664 121.483 119.914 -0.157 0.000 2.617 97 V HA 0.216 4.344 4.120 0.014 0.000 0.298 97 V C -2.001 174.138 176.094 0.075 0.000 1.048 97 V CA -1.749 60.546 62.300 -0.009 0.000 0.964 97 V CB 1.010 32.865 31.823 0.054 0.000 1.004 97 V HN 0.503 nan 8.190 nan 0.000 0.466 98 P HA 0.180 nan 4.420 nan 0.000 0.237 98 P C -0.552 176.857 177.300 0.182 0.000 1.788 98 P CA -0.027 63.165 63.100 0.154 0.000 1.061 98 P CB -0.239 31.523 31.700 0.103 0.000 1.967 99 D N -0.543 119.995 120.400 0.230 0.000 2.440 99 D HA 0.105 4.754 4.640 0.014 0.000 0.216 99 D C 0.180 176.572 176.300 0.153 0.000 1.150 99 D CA -0.462 53.658 54.000 0.199 0.000 0.832 99 D CB -0.614 40.298 40.800 0.186 0.000 0.992 99 D HN 0.244 nan 8.370 nan 0.000 0.502 100 C N -2.654 116.718 119.300 0.119 0.000 3.295 100 C HA 0.558 5.027 4.460 0.014 0.000 0.341 100 C C 1.514 176.518 174.990 0.024 0.000 1.418 100 C CA -1.056 57.983 59.018 0.035 0.000 1.240 100 C CB 1.712 29.409 27.740 -0.072 0.000 1.562 100 C HN 0.155 nan 8.230 nan 0.000 0.457 101 R N 1.300 121.803 120.500 0.005 0.000 2.094 101 R HA -0.151 4.197 4.340 0.014 0.000 0.239 101 R C 2.082 178.383 176.300 0.001 0.000 1.137 101 R CA 2.801 58.908 56.100 0.013 0.000 0.943 101 R CB -0.270 30.035 30.300 0.008 0.000 0.850 101 R HN 0.923 nan 8.270 nan 0.000 0.433 102 E N -0.140 120.025 120.200 -0.058 0.000 2.153 102 E HA -0.231 4.127 4.350 0.014 0.000 0.194 102 E C 1.657 178.285 176.600 0.046 0.000 0.988 102 E CA 1.686 58.058 56.400 -0.046 0.000 0.811 102 E CB -0.636 28.996 29.700 -0.113 0.000 0.746 102 E HN 0.707 nan 8.360 nan 0.000 0.466 103 H N -0.466 118.627 119.070 0.038 0.000 2.415 103 H HA 0.109 4.673 4.556 0.014 0.000 0.297 103 H C 2.111 177.461 175.328 0.036 0.000 1.048 103 H CA 1.017 57.088 56.048 0.038 0.000 1.365 103 H CB 0.092 29.880 29.762 0.044 0.000 1.421 103 H HN 0.071 nan 8.280 nan 0.000 0.533 104 M N 0.990 120.686 119.600 0.159 0.000 2.175 104 M HA -0.136 4.353 4.480 0.014 0.000 0.264 104 M C 1.797 178.140 176.300 0.071 0.000 1.063 104 M CA 1.476 56.835 55.300 0.099 0.000 1.119 104 M CB 0.127 32.776 32.600 0.082 0.000 1.377 104 M HN 0.077 nan 8.290 nan 0.000 0.415 105 E N 0.096 120.335 120.200 0.066 0.000 2.051 105 E HA -0.226 4.132 4.350 0.014 0.000 0.192 105 E C 1.797 178.427 176.600 0.050 0.000 0.991 105 E CA 1.767 58.196 56.400 0.049 0.000 0.799 105 E CB -0.688 29.036 29.700 0.040 0.000 0.748 105 E HN 0.655 nan 8.360 nan 0.000 0.449 106 D N 0.629 121.069 120.400 0.067 0.000 2.144 106 D HA -0.123 4.526 4.640 0.014 0.000 0.199 106 D C 2.126 178.454 176.300 0.045 0.000 0.984 106 D CA 0.547 54.582 54.000 0.059 0.000 0.834 106 D CB -0.141 40.705 40.800 0.077 0.000 0.955 106 D HN 0.095 nan 8.370 nan 0.000 0.465 107 L N -0.262 120.991 121.223 0.049 0.000 2.093 107 L HA -0.152 4.196 4.340 0.014 0.000 0.208 107 L C 2.215 179.098 176.870 0.021 0.000 1.085 107 L CA 1.162 56.021 54.840 0.031 0.000 0.755 107 L CB -0.193 41.887 42.059 0.034 0.000 0.904 107 L HN 0.066 nan 8.230 nan 0.000 0.435 108 Q N 0.183 119.997 119.800 0.024 0.000 2.224 108 Q HA -0.177 4.172 4.340 0.014 0.000 0.203 108 Q C 1.749 177.758 176.000 0.015 0.000 0.970 108 Q CA 1.858 57.669 55.803 0.014 0.000 0.865 108 Q CB -0.100 28.648 28.738 0.016 0.000 0.922 108 Q HN 0.589 nan 8.270 nan 0.000 0.445 109 N N -0.931 117.782 118.700 0.021 0.000 2.109 109 N HA -0.103 4.645 4.740 0.014 0.000 0.188 109 N C 1.656 177.178 175.510 0.020 0.000 1.034 109 N CA 0.855 53.918 53.050 0.021 0.000 0.846 109 N CB -0.019 38.483 38.487 0.026 0.000 1.010 109 N HN 0.109 nan 8.380 nan 0.000 0.425 110 R N 0.945 121.457 120.500 0.020 0.000 2.096 110 R HA -0.112 4.236 4.340 0.014 0.000 0.240 110 R C 2.210 178.518 176.300 0.014 0.000 1.139 110 R CA 1.161 57.272 56.100 0.017 0.000 0.952 110 R CB -0.484 29.825 30.300 0.015 0.000 0.854 110 R HN 0.265 nan 8.270 nan 0.000 0.436 111 I N 0.998 121.573 120.570 0.008 0.000 2.052 111 I HA -0.337 3.842 4.170 0.014 0.000 0.235 111 I C 2.124 178.248 176.117 0.012 0.000 1.046 111 I CA 1.398 62.699 61.300 0.002 0.000 1.308 111 I CB -0.337 37.658 38.000 -0.009 0.000 1.031 111 I HN 0.080 nan 8.210 nan 0.000 0.395 112 K N 0.529 120.936 120.400 0.012 0.000 2.360 112 K HA -0.207 4.121 4.320 0.014 0.000 0.201 112 K C 1.809 178.425 176.600 0.026 0.000 1.046 112 K CA 1.099 57.397 56.287 0.017 0.000 0.945 112 K CB -0.357 32.151 32.500 0.012 0.000 0.750 112 K HN 0.498 nan 8.250 nan 0.000 0.464 113 E N 1.264 121.480 120.200 0.028 0.000 2.230 113 E HA -0.083 4.276 4.350 0.014 0.000 0.192 113 E C 0.355 176.985 176.600 0.050 0.000 0.987 113 E CA 0.646 57.066 56.400 0.034 0.000 0.841 113 E CB 0.353 30.070 29.700 0.028 0.000 0.783 113 E HN 0.247 nan 8.360 nan 0.000 0.481 114 K N -0.900 119.533 120.400 0.055 0.000 2.972 114 K HA 0.422 4.750 4.320 0.014 0.000 0.187 114 K C -0.854 175.793 176.600 0.078 0.000 1.122 114 K CA -0.281 56.056 56.287 0.083 0.000 1.080 114 K CB 1.206 33.737 32.500 0.052 0.000 0.720 114 K HN -0.008 nan 8.250 nan 0.000 0.429 115 A N 1.143 124.017 122.820 0.091 0.000 2.271 115 A HA 0.385 4.713 4.320 0.014 0.000 0.317 115 A C -0.227 177.469 177.584 0.187 0.000 1.245 115 A CA -0.702 51.371 52.037 0.060 0.000 0.857 115 A CB -0.072 18.936 19.000 0.013 0.000 1.175 115 A HN 0.510 nan 8.150 nan 0.000 0.512 116 H N 1.175 120.233 119.070 -0.020 0.000 2.533 116 H HA 0.315 4.879 4.556 0.014 0.000 0.271 116 H C -0.299 175.011 175.328 -0.030 0.000 1.000 116 H CA 0.066 56.106 56.048 -0.013 0.000 1.149 116 H CB 0.392 30.154 29.762 -0.001 0.000 1.375 116 H HN 0.333 nan 8.280 nan 0.000 0.582 117 V N 0.946 120.896 119.914 0.061 0.000 3.178 117 V HA 0.019 4.147 4.120 0.014 0.000 0.302 117 V C -0.693 175.383 176.094 -0.029 0.000 1.262 117 V CA -1.324 60.972 62.300 -0.007 0.000 1.030 117 V CB 2.459 34.241 31.823 -0.069 0.000 1.074 117 V HN 0.325 nan 8.190 nan 0.000 0.438 118 N N 1.564 120.240 118.700 -0.039 0.000 2.447 118 N HA 0.231 4.980 4.740 0.014 0.000 0.263 118 N C -0.741 174.718 175.510 -0.085 0.000 1.226 118 N CA 0.192 53.211 53.050 -0.051 0.000 0.906 118 N CB 1.305 39.764 38.487 -0.048 0.000 1.060 118 N HN 0.383 nan 8.380 nan 0.000 0.468 119 V N 4.211 124.073 119.914 -0.086 0.000 2.357 119 V HA 0.264 4.393 4.120 0.014 0.000 0.281 119 V C 0.140 176.151 176.094 -0.139 0.000 1.015 119 V CA -0.634 61.596 62.300 -0.117 0.000 0.827 119 V CB 1.111 32.885 31.823 -0.081 0.000 1.018 119 V HN 0.418 nan 8.190 nan 0.000 0.432 120 L N 7.823 128.906 121.223 -0.233 0.000 2.268 120 L HA 0.419 4.768 4.340 0.014 0.000 0.289 120 L C -2.070 174.623 176.870 -0.295 0.000 1.064 120 L CA -1.523 53.163 54.840 -0.257 0.000 0.824 120 L CB 1.416 43.257 42.059 -0.364 0.000 1.202 120 L HN 0.367 nan 8.230 nan 0.000 0.433 121 P HA 0.055 nan 4.420 nan 0.000 0.276 121 P C -0.960 176.294 177.300 -0.077 0.000 1.230 121 P CA -0.143 62.903 63.100 -0.089 0.000 0.776 121 P CB 0.662 32.340 31.700 -0.037 0.000 0.888 122 Y N 1.348 121.585 120.300 -0.105 0.000 2.314 122 Y HA 0.430 4.988 4.550 0.013 0.000 0.334 122 Y C 1.654 177.485 175.900 -0.114 0.000 1.266 122 Y CA 0.781 58.819 58.100 -0.104 0.000 1.391 122 Y CB 0.703 39.093 38.460 -0.116 0.000 1.306 122 Y HN 0.442 nan 8.280 nan 0.000 0.558 123 G N 0.614 109.413 108.800 -0.001 0.000 2.416 123 G HA2 0.599 4.568 3.960 0.014 0.000 0.329 123 G HA3 0.599 4.568 3.960 0.014 0.000 0.329 123 G C -1.142 173.872 174.900 0.191 0.000 1.173 123 G CA -0.688 44.436 45.100 0.041 0.000 0.929 123 G HN 0.844 nan 8.290 nan 0.000 0.475 124 A N 1.324 124.278 122.820 0.224 0.000 2.332 124 A HA 0.564 4.892 4.320 0.014 0.000 0.258 124 A C 1.165 178.946 177.584 0.329 0.000 1.087 124 A CA -0.532 51.640 52.037 0.226 0.000 0.802 124 A CB 0.438 19.541 19.000 0.171 0.000 1.042 124 A HN 0.631 nan 8.150 nan 0.000 0.489 125 I N -0.073 120.671 120.570 0.290 0.000 2.429 125 I HA -0.006 4.172 4.170 0.014 0.000 0.247 125 I C 1.205 177.479 176.117 0.263 0.000 1.099 125 I CA 1.465 62.982 61.300 0.361 0.000 1.422 125 I CB -0.135 38.039 38.000 0.290 0.000 1.112 125 I HN 0.792 nan 8.210 nan 0.000 0.430 126 T N -1.173 113.485 114.554 0.174 0.000 2.887 126 T HA 0.531 4.890 4.350 0.014 0.000 0.288 126 T C -0.263 174.505 174.700 0.114 0.000 1.021 126 T CA -0.680 61.490 62.100 0.116 0.000 1.000 126 T CB 2.194 71.111 68.868 0.082 0.000 1.034 126 T HN -0.176 nan 8.240 nan 0.000 0.467 127 V N 4.342 124.312 119.914 0.094 0.000 2.694 127 V HA 0.121 4.249 4.120 0.014 0.000 0.306 127 V C 1.600 177.747 176.094 0.089 0.000 1.054 127 V CA 0.099 62.457 62.300 0.097 0.000 1.161 127 V CB -0.367 31.502 31.823 0.077 0.000 0.916 127 V HN 1.026 nan 8.190 nan 0.000 0.490 128 R N 2.468 123.027 120.500 0.097 0.000 4.018 128 R HA -0.289 4.059 4.340 0.014 0.000 0.353 128 R C 1.024 177.364 176.300 0.066 0.000 1.214 128 R CA 1.187 57.332 56.100 0.076 0.000 1.059 128 R CB -1.383 28.956 30.300 0.066 0.000 1.512 128 R HN 0.981 nan 8.270 nan 0.000 0.566 129 Q N -3.852 115.994 119.800 0.077 0.000 2.452 129 Q HA -0.303 4.045 4.340 0.014 0.000 0.248 129 Q C 1.076 177.115 176.000 0.065 0.000 0.874 129 Q CA 1.005 56.853 55.803 0.074 0.000 1.208 129 Q CB -1.269 27.505 28.738 0.060 0.000 1.569 129 Q HN 0.668 nan 8.270 nan 0.000 0.579 130 A N -0.151 122.705 122.820 0.060 0.000 2.067 130 A HA 0.242 4.570 4.320 0.014 0.000 0.219 130 A C 1.810 179.426 177.584 0.053 0.000 1.158 130 A CA 1.784 53.853 52.037 0.052 0.000 0.661 130 A CB -0.324 18.704 19.000 0.046 0.000 0.801 130 A HN 1.200 nan 8.150 nan 0.000 0.452 131 G N -1.263 107.572 108.800 0.058 0.000 2.143 131 G HA2 -0.287 3.681 3.960 0.014 0.000 0.249 131 G HA3 -0.287 3.681 3.960 0.014 0.000 0.249 131 G C 0.997 175.920 174.900 0.038 0.000 0.981 131 G CA 1.270 46.403 45.100 0.054 0.000 0.665 131 G HN 1.542 nan 8.290 nan 0.000 0.528 132 S N -1.293 114.426 115.700 0.032 0.000 2.506 132 S HA 0.420 4.898 4.470 0.014 0.000 0.219 132 S C 0.493 175.098 174.600 0.009 0.000 1.031 132 S CA 0.832 59.043 58.200 0.019 0.000 0.911 132 S CB 0.741 63.952 63.200 0.019 0.000 0.812 132 S HN 0.770 nan 8.310 nan 0.000 0.497 133 E N 0.997 121.205 120.200 0.014 0.000 2.244 133 E HA 0.411 4.770 4.350 0.014 0.000 0.260 133 E C -1.011 175.589 176.600 0.001 0.000 0.884 133 E CA -0.588 55.812 56.400 0.001 0.000 0.777 133 E CB 1.394 31.098 29.700 0.008 0.000 1.197 133 E HN 0.359 nan 8.360 nan 0.000 0.416 134 M N 3.820 123.396 119.600 -0.039 0.000 2.245 134 M HA 0.097 4.586 4.480 0.014 0.000 0.344 134 M C 0.367 176.641 176.300 -0.042 0.000 1.170 134 M CA 0.133 55.391 55.300 -0.070 0.000 1.135 134 M CB 0.748 33.224 32.600 -0.207 0.000 1.574 134 M HN 0.729 nan 8.290 nan 0.000 0.452 135 T N 0.233 114.812 114.554 0.041 0.000 2.732 135 T HA 0.147 4.505 4.350 0.014 0.000 0.287 135 T C -0.330 174.406 174.700 0.061 0.000 0.993 135 T CA -0.759 61.408 62.100 0.111 0.000 0.966 135 T CB 0.521 69.539 68.868 0.250 0.000 1.047 135 T HN 0.665 nan 8.240 nan 0.000 0.527 136 D N -0.383 120.092 120.400 0.125 0.000 2.479 136 D HA 0.284 4.932 4.640 0.014 0.000 0.218 136 D C 0.599 177.047 176.300 0.247 0.000 1.131 136 D CA -0.662 53.397 54.000 0.097 0.000 0.916 136 D CB -0.741 40.101 40.800 0.071 0.000 1.022 136 D HN 0.561 nan 8.370 nan 0.000 0.515 137 F N 1.329 121.200 119.950 -0.130 0.000 2.154 137 F HA -0.230 4.305 4.527 0.013 0.000 0.301 137 F C 2.161 178.006 175.800 0.076 0.000 1.087 137 F CA 0.328 58.217 58.000 -0.185 0.000 1.274 137 F CB 0.145 38.830 39.000 -0.526 0.000 1.009 137 F HN 0.384 nan 8.300 nan 0.000 0.485 138 E N 0.147 120.482 120.200 0.224 0.000 2.033 138 E HA -0.193 4.165 4.350 0.014 0.000 0.199 138 E C 2.045 178.733 176.600 0.147 0.000 1.011 138 E CA 1.957 58.450 56.400 0.154 0.000 0.815 138 E CB -1.322 28.429 29.700 0.086 0.000 0.755 138 E HN 0.307 nan 8.360 nan 0.000 0.451 139 T N 2.365 116.998 114.554 0.132 0.000 2.737 139 T HA -0.040 4.319 4.350 0.014 0.000 0.265 139 T C 2.211 176.989 174.700 0.130 0.000 1.038 139 T CA 0.829 62.993 62.100 0.108 0.000 1.144 139 T CB -0.338 68.580 68.868 0.084 0.000 0.866 139 T HN 0.047 nan 8.240 nan 0.000 0.434 140 L N 0.901 122.238 121.223 0.191 0.000 2.079 140 L HA -0.130 4.219 4.340 0.014 0.000 0.210 140 L C 2.854 179.809 176.870 0.141 0.000 1.081 140 L CA 1.145 56.102 54.840 0.195 0.000 0.752 140 L CB -0.491 41.768 42.059 0.334 0.000 0.896 140 L HN 0.139 nan 8.230 nan 0.000 0.433 141 K N 0.755 121.279 120.400 0.206 0.000 2.026 141 K HA -0.253 4.075 4.320 0.014 0.000 0.208 141 K C 1.905 178.541 176.600 0.061 0.000 1.048 141 K CA 1.797 58.158 56.287 0.124 0.000 0.929 141 K CB -0.163 32.453 32.500 0.194 0.000 0.713 141 K HN 0.373 nan 8.250 nan 0.000 0.439 142 E N 0.478 120.724 120.200 0.076 0.000 2.058 142 E HA -0.169 4.190 4.350 0.014 0.000 0.194 142 E C 1.830 178.451 176.600 0.034 0.000 0.997 142 E CA 1.123 57.554 56.400 0.050 0.000 0.801 142 E CB -0.073 29.659 29.700 0.053 0.000 0.746 142 E HN 0.325 nan 8.360 nan 0.000 0.450 143 L N -0.306 120.940 121.223 0.039 0.000 2.650 143 L HA 0.138 4.486 4.340 0.014 0.000 0.235 143 L C 1.162 178.038 176.870 0.010 0.000 1.149 143 L CA 0.459 55.316 54.840 0.028 0.000 0.887 143 L CB -0.061 42.021 42.059 0.039 0.000 1.021 143 L HN 0.401 nan 8.230 nan 0.000 0.441 144 G N 0.234 109.032 108.800 -0.003 0.000 2.167 144 G HA2 -0.152 3.816 3.960 0.014 0.000 0.194 144 G HA3 -0.152 3.816 3.960 0.014 0.000 0.194 144 G C 0.238 175.100 174.900 -0.063 0.000 1.027 144 G CA -0.201 44.883 45.100 -0.027 0.000 0.717 144 G HN 0.465 nan 8.290 nan 0.000 0.501 145 A N -0.547 122.208 122.820 -0.108 0.000 2.477 145 A HA 0.656 4.984 4.320 0.014 0.000 0.246 145 A C 0.967 178.374 177.584 -0.295 0.000 1.078 145 A CA 0.702 52.605 52.037 -0.223 0.000 0.770 145 A CB 0.356 19.133 19.000 -0.371 0.000 1.011 145 A HN 1.180 nan 8.150 nan 0.000 0.494 146 F N 2.586 122.237 119.950 -0.498 0.000 2.074 146 F HA 0.328 4.863 4.527 0.013 0.000 0.293 146 F C 1.077 176.477 175.800 -0.666 0.000 1.116 146 F CA 1.564 59.206 58.000 -0.596 0.000 1.212 146 F CB -0.088 38.406 39.000 -0.843 0.000 0.998 146 F HN 0.777 nan 8.300 nan 0.000 0.471 147 A N -1.689 120.627 122.820 -0.839 0.000 2.524 147 A HA 0.564 4.892 4.320 0.014 0.000 0.303 147 A C -1.874 175.269 177.584 -0.735 0.000 1.195 147 A CA -0.632 50.928 52.037 -0.795 0.000 0.651 147 A CB 0.054 18.704 19.000 -0.583 0.000 1.323 147 A HN 0.050 nan 8.150 nan 0.000 0.479 148 F N 0.135 120.026 119.950 -0.098 0.000 2.477 148 F HA 0.726 5.261 4.527 0.013 0.000 0.335 148 F C 0.568 176.389 175.800 0.035 0.000 1.130 148 F CA -0.142 57.790 58.000 -0.114 0.000 0.948 148 F CB 2.569 41.274 39.000 -0.491 0.000 1.154 148 F HN 0.652 nan 8.300 nan 0.000 0.439 149 T N 0.687 115.363 114.554 0.204 0.000 2.762 149 T HA 0.359 4.717 4.350 0.014 0.000 0.301 149 T C -1.350 173.397 174.700 0.079 0.000 1.299 149 T CA -0.440 61.717 62.100 0.095 0.000 1.005 149 T CB 1.683 70.482 68.868 -0.115 0.000 1.377 149 T HN 0.520 nan 8.240 nan 0.000 0.504 150 D N 1.111 121.549 120.400 0.064 0.000 2.673 150 D HA 0.260 4.908 4.640 0.014 0.000 0.278 150 D C -0.694 175.620 176.300 0.023 0.000 1.393 150 D CA -0.309 53.730 54.000 0.065 0.000 0.805 150 D CB 0.311 41.175 40.800 0.107 0.000 1.110 150 D HN 0.571 nan 8.370 nan 0.000 0.476 151 D N -0.304 120.070 120.400 -0.042 0.000 2.795 151 D HA 0.163 4.812 4.640 0.014 0.000 0.221 151 D C 1.649 177.860 176.300 -0.149 0.000 1.108 151 D CA 2.291 56.240 54.000 -0.085 0.000 0.832 151 D CB 0.432 41.126 40.800 -0.178 0.000 1.183 151 D HN 0.335 nan 8.370 nan 0.000 0.503 152 G N 1.073 109.587 108.800 -0.478 0.000 2.279 152 G HA2 -0.185 3.783 3.960 0.014 0.000 0.223 152 G HA3 -0.185 3.783 3.960 0.014 0.000 0.223 152 G C 0.064 174.720 174.900 -0.406 0.000 1.015 152 G CA 0.141 44.961 45.100 -0.466 0.000 0.621 152 G HN 0.753 nan 8.290 nan 0.000 0.506 153 V N 0.062 119.866 119.914 -0.182 0.000 3.130 153 V HA 0.883 5.012 4.120 0.014 0.000 0.310 153 V C 0.637 176.902 176.094 0.285 0.000 1.158 153 V CA -0.179 62.176 62.300 0.092 0.000 1.029 153 V CB 1.868 33.731 31.823 0.067 0.000 1.057 153 V HN 1.055 nan 8.190 nan 0.000 0.436 154 G N 0.012 108.999 108.800 0.311 0.000 2.489 154 G HA2 0.588 4.556 3.960 0.014 0.000 0.327 154 G HA3 0.588 4.556 3.960 0.014 0.000 0.327 154 G C -1.056 173.990 174.900 0.242 0.000 1.189 154 G CA -0.641 44.657 45.100 0.330 0.000 0.962 154 G HN 0.572 nan 8.290 nan 0.000 0.486 155 V N 2.448 122.465 119.914 0.173 0.000 2.338 155 V HA 0.069 4.197 4.120 0.014 0.000 0.255 155 V C 1.115 177.251 176.094 0.071 0.000 1.082 155 V CA -0.362 61.992 62.300 0.089 0.000 0.951 155 V CB 0.692 32.535 31.823 0.034 0.000 1.102 155 V HN 0.720 nan 8.190 nan 0.000 0.489 156 Q N 1.939 121.822 119.800 0.138 0.000 2.050 156 Q HA -0.116 4.233 4.340 0.014 0.000 0.202 156 Q C 1.004 177.049 176.000 0.076 0.000 0.980 156 Q CA 1.037 56.934 55.803 0.156 0.000 0.840 156 Q CB -0.197 28.616 28.738 0.126 0.000 0.898 156 Q HN 0.855 nan 8.270 nan 0.000 0.424 157 D N 0.172 120.596 120.400 0.040 0.000 2.346 157 D HA 0.203 4.851 4.640 0.014 0.000 0.260 157 D C 0.766 177.057 176.300 -0.015 0.000 1.252 157 D CA 0.492 54.500 54.000 0.014 0.000 0.895 157 D CB 0.877 41.683 40.800 0.011 0.000 1.097 157 D HN 0.139 nan 8.370 nan 0.000 0.489 158 A N 3.388 126.194 122.820 -0.022 0.000 1.908 158 A HA -0.214 4.114 4.320 0.014 0.000 0.218 158 A C 2.211 179.766 177.584 -0.048 0.000 1.181 158 A CA 2.116 54.124 52.037 -0.049 0.000 0.627 158 A CB -0.887 18.091 19.000 -0.038 0.000 0.818 158 A HN 0.674 nan 8.150 nan 0.000 0.445 159 S N -1.095 114.585 115.700 -0.035 0.000 2.399 159 S HA -0.216 4.262 4.470 0.014 0.000 0.231 159 S C 1.871 176.445 174.600 -0.044 0.000 1.022 159 S CA 1.835 60.013 58.200 -0.038 0.000 0.983 159 S CB -0.482 62.700 63.200 -0.031 0.000 0.803 159 S HN 0.451 nan 8.310 nan 0.000 0.480 160 M N 1.273 120.851 119.600 -0.037 0.000 2.086 160 M HA 0.112 4.600 4.480 0.014 0.000 0.261 160 M C 2.175 178.452 176.300 -0.038 0.000 1.067 160 M CA 1.577 56.854 55.300 -0.038 0.000 1.116 160 M CB -0.707 31.883 32.600 -0.016 0.000 1.348 160 M HN 0.206 nan 8.290 nan 0.000 0.407 161 M N -0.321 119.256 119.600 -0.038 0.000 2.080 161 M HA -0.159 4.329 4.480 0.014 0.000 0.260 161 M C 2.194 178.470 176.300 -0.041 0.000 1.068 161 M CA 1.622 56.900 55.300 -0.037 0.000 1.109 161 M CB -1.513 31.034 32.600 -0.088 0.000 1.342 161 M HN 0.474 nan 8.290 nan 0.000 0.405 162 L N 0.745 121.934 121.223 -0.057 0.000 1.971 162 L HA -0.160 4.188 4.340 0.014 0.000 0.215 162 L C 2.459 179.301 176.870 -0.047 0.000 1.072 162 L CA 2.621 57.429 54.840 -0.052 0.000 0.758 162 L CB -1.272 40.756 42.059 -0.052 0.000 0.889 162 L HN 0.294 nan 8.230 nan 0.000 0.433 163 A N -0.520 122.262 122.820 -0.063 0.000 1.917 163 A HA -0.196 4.132 4.320 0.014 0.000 0.219 163 A C 2.458 179.967 177.584 -0.125 0.000 1.182 163 A CA 2.404 54.386 52.037 -0.093 0.000 0.633 163 A CB -1.350 17.584 19.000 -0.110 0.000 0.819 163 A HN 0.679 nan 8.150 nan 0.000 0.448 164 A N -0.715 122.044 122.820 -0.102 0.000 1.877 164 A HA -0.145 4.183 4.320 0.014 0.000 0.216 164 A C 2.285 179.929 177.584 0.099 0.000 1.186 164 A CA 1.935 53.931 52.037 -0.068 0.000 0.620 164 A CB -0.536 18.522 19.000 0.098 0.000 0.822 164 A HN 0.543 nan 8.150 nan 0.000 0.443 165 M N -0.887 118.761 119.600 0.079 0.000 2.175 165 M HA -0.134 4.355 4.480 0.014 0.000 0.264 165 M C 2.122 178.466 176.300 0.073 0.000 1.063 165 M CA 1.529 56.890 55.300 0.101 0.000 1.119 165 M CB -0.286 32.346 32.600 0.053 0.000 1.377 165 M HN 0.324 nan 8.290 nan 0.000 0.415 166 K N -0.212 120.199 120.400 0.019 0.000 2.057 166 K HA -0.172 4.156 4.320 0.014 0.000 0.207 166 K C 2.118 178.725 176.600 0.012 0.000 1.049 166 K CA 1.215 57.506 56.287 0.007 0.000 0.931 166 K CB -0.200 32.286 32.500 -0.023 0.000 0.714 166 K HN 0.268 nan 8.250 nan 0.000 0.440 167 R N 0.650 121.138 120.500 -0.020 0.000 2.073 167 R HA -0.059 4.289 4.340 0.014 0.000 0.229 167 R C 2.204 178.580 176.300 0.127 0.000 1.120 167 R CA 1.206 57.286 56.100 -0.033 0.000 0.967 167 R CB -0.128 30.011 30.300 -0.268 0.000 0.862 167 R HN 0.159 nan 8.270 nan 0.000 0.436 168 A N 0.826 123.792 122.820 0.242 0.000 1.898 168 A HA -0.067 4.261 4.320 0.014 0.000 0.216 168 A C 2.357 180.053 177.584 0.186 0.000 1.181 168 A CA 1.540 53.753 52.037 0.292 0.000 0.620 168 A CB -0.807 18.373 19.000 0.301 0.000 0.819 168 A HN 0.514 nan 8.150 nan 0.000 0.442 169 A N -0.144 122.759 122.820 0.139 0.000 1.940 169 A HA -0.208 4.121 4.320 0.014 0.000 0.219 169 A C 2.105 179.740 177.584 0.085 0.000 1.176 169 A CA 1.930 54.030 52.037 0.105 0.000 0.631 169 A CB -0.439 18.608 19.000 0.078 0.000 0.814 169 A HN 0.553 nan 8.150 nan 0.000 0.446 170 K N -0.647 119.799 120.400 0.076 0.000 2.155 170 K HA 0.082 4.411 4.320 0.014 0.000 0.203 170 K C 1.211 177.855 176.600 0.074 0.000 1.052 170 K CA 0.898 57.221 56.287 0.060 0.000 0.948 170 K CB -0.205 32.320 32.500 0.041 0.000 0.728 170 K HN 0.471 nan 8.250 nan 0.000 0.448 171 L N 0.824 122.111 121.223 0.107 0.000 2.611 171 L HA 0.056 4.404 4.340 0.014 0.000 0.229 171 L C 0.156 177.089 176.870 0.105 0.000 1.137 171 L CA -0.196 54.714 54.840 0.118 0.000 0.901 171 L CB -0.627 41.539 42.059 0.177 0.000 1.098 171 L HN 0.302 nan 8.230 nan 0.000 0.456 172 N N 0.783 119.540 118.700 0.094 0.000 2.735 172 N HA -0.229 4.520 4.740 0.014 0.000 0.248 172 N C -0.376 175.186 175.510 0.086 0.000 1.083 172 N CA 0.900 53.998 53.050 0.080 0.000 0.703 172 N CB -0.640 37.879 38.487 0.052 0.000 1.005 172 N HN 0.332 nan 8.380 nan 0.000 0.550 173 M N -0.407 119.265 119.600 0.119 0.000 2.716 173 M HA 0.672 5.160 4.480 0.014 0.000 0.307 173 M C 0.257 176.620 176.300 0.106 0.000 1.223 173 M CA -0.716 54.640 55.300 0.092 0.000 0.871 173 M CB 2.014 34.693 32.600 0.132 0.000 1.739 173 M HN 0.164 nan 8.290 nan 0.000 0.475 174 A N 1.194 124.015 122.820 0.001 0.000 2.295 174 A HA 0.679 5.008 4.320 0.014 0.000 0.318 174 A C -0.708 176.908 177.584 0.053 0.000 1.134 174 A CA -0.609 51.382 52.037 -0.076 0.000 0.827 174 A CB 0.703 19.456 19.000 -0.411 0.000 1.136 174 A HN 0.588 nan 8.150 nan 0.000 0.493 175 V N 2.964 122.949 119.914 0.117 0.000 2.311 175 V HA 0.257 4.385 4.120 0.014 0.000 0.275 175 V C -0.198 176.028 176.094 0.220 0.000 1.022 175 V CA -0.399 62.036 62.300 0.225 0.000 0.830 175 V CB 0.952 32.945 31.823 0.283 0.000 1.012 175 V HN 0.591 nan 8.190 nan 0.000 0.452 176 V N 4.686 124.718 119.914 0.197 0.000 2.432 176 V HA 0.740 4.868 4.120 0.014 0.000 0.275 176 V C 0.529 176.698 176.094 0.125 0.000 1.043 176 V CA -0.157 62.247 62.300 0.173 0.000 0.925 176 V CB 1.402 33.372 31.823 0.244 0.000 0.985 176 V HN 0.937 nan 8.190 nan 0.000 0.466 177 A N 3.356 126.225 122.820 0.082 0.000 2.356 177 A HA 0.625 4.953 4.320 0.014 0.000 0.310 177 A C -0.770 176.872 177.584 0.098 0.000 1.075 177 A CA -0.658 51.468 52.037 0.148 0.000 0.746 177 A CB 0.703 19.904 19.000 0.335 0.000 1.221 177 A HN 1.010 nan 8.150 nan 0.000 0.443 178 H N 1.613 120.719 119.070 0.060 0.000 2.911 178 H HA 0.383 4.948 4.556 0.016 0.000 0.273 178 H C -0.580 174.857 175.328 0.181 0.000 1.157 178 H CA -0.426 55.682 56.048 0.100 0.000 1.402 178 H CB -0.006 29.832 29.762 0.126 0.000 1.463 178 H HN 0.594 nan 8.280 nan 0.000 0.475 179 C N 5.494 124.743 119.300 -0.086 0.000 2.540 179 C HA 0.285 4.754 4.460 0.014 0.000 0.377 179 C C 0.278 175.161 174.990 -0.178 0.000 1.274 179 C CA -0.099 58.937 59.018 0.030 0.000 1.718 179 C CB -1.684 26.106 27.740 0.083 0.000 2.391 179 C HN 0.900 nan 8.230 nan 0.000 0.565 180 E N 2.222 122.324 120.200 -0.163 0.000 2.531 180 E HA 0.181 4.539 4.350 0.014 0.000 0.323 180 E C -1.256 174.963 176.600 -0.637 0.000 0.908 180 E CA -0.206 55.986 56.400 -0.347 0.000 0.792 180 E CB 0.851 30.419 29.700 -0.220 0.000 1.360 180 E HN 0.671 nan 8.360 nan 0.000 0.394 181 E N 3.769 123.579 120.200 -0.650 0.000 2.129 181 E HA 0.157 4.516 4.350 0.014 0.000 0.283 181 E C 0.316 176.797 176.600 -0.198 0.000 1.080 181 E CA -0.029 56.069 56.400 -0.504 0.000 0.867 181 E CB 0.484 30.002 29.700 -0.302 0.000 1.056 181 E HN 0.477 nan 8.360 nan 0.000 0.404 182 N N 2.531 121.167 118.700 -0.106 0.000 2.192 182 N HA -0.181 4.567 4.740 0.014 0.000 0.188 182 N C 1.299 176.796 175.510 -0.021 0.000 1.013 182 N CA 1.880 54.910 53.050 -0.034 0.000 0.863 182 N CB -0.445 38.048 38.487 0.010 0.000 0.990 182 N HN 0.707 nan 8.380 nan 0.000 0.430 183 T N -2.176 112.365 114.554 -0.021 0.000 3.113 183 T HA 0.029 4.387 4.350 0.014 0.000 0.263 183 T C 1.305 175.996 174.700 -0.015 0.000 1.143 183 T CA 0.452 62.546 62.100 -0.009 0.000 1.090 183 T CB -0.005 68.862 68.868 -0.001 0.000 0.922 183 T HN -0.064 nan 8.240 nan 0.000 0.521 184 L N -0.056 121.148 121.223 -0.032 0.000 2.728 184 L HA 0.545 4.893 4.340 0.014 0.000 0.238 184 L C 1.756 178.611 176.870 -0.024 0.000 1.143 184 L CA -0.044 54.778 54.840 -0.029 0.000 0.937 184 L CB -0.207 41.827 42.059 -0.043 0.000 1.225 184 L HN 0.296 nan 8.230 nan 0.000 0.507 185 I N -0.255 120.303 120.570 -0.019 0.000 2.353 185 I HA -0.178 4.000 4.170 0.014 0.000 0.248 185 I C 1.014 177.141 176.117 0.015 0.000 1.119 185 I CA 0.565 61.863 61.300 -0.003 0.000 1.417 185 I CB -0.040 37.965 38.000 0.008 0.000 1.078 185 I HN 0.465 nan 8.210 nan 0.000 0.421 186 N N 1.942 120.650 118.700 0.014 0.000 2.735 186 N HA -0.273 4.475 4.740 0.014 0.000 0.248 186 N C -0.073 175.456 175.510 0.031 0.000 1.083 186 N CA 0.743 53.804 53.050 0.017 0.000 0.703 186 N CB -1.082 37.411 38.487 0.010 0.000 1.005 186 N HN 0.382 nan 8.380 nan 0.000 0.550 187 K N -2.739 117.686 120.400 0.041 0.000 3.016 187 K HA -0.195 4.134 4.320 0.014 0.000 0.262 187 K C 0.653 177.297 176.600 0.073 0.000 1.043 187 K CA 0.809 57.129 56.287 0.055 0.000 0.761 187 K CB -1.893 30.630 32.500 0.037 0.000 1.230 187 K HN 0.591 nan 8.250 nan 0.000 0.485 188 G N -0.225 108.629 108.800 0.090 0.000 2.503 188 G HA2 0.252 4.220 3.960 0.014 0.000 0.257 188 G HA3 0.252 4.220 3.960 0.014 0.000 0.257 188 G C 1.057 176.076 174.900 0.198 0.000 1.214 188 G CA -0.177 44.991 45.100 0.112 0.000 0.839 188 G HN 0.511 nan 8.290 nan 0.000 0.559 189 C N -0.281 119.119 119.300 0.167 0.000 3.580 189 C HA 0.608 5.076 4.460 0.014 0.000 0.337 189 C C 0.714 175.823 174.990 0.199 0.000 1.412 189 C CA 0.321 59.432 59.018 0.155 0.000 1.797 189 C CB -1.257 26.481 27.740 -0.004 0.000 2.470 189 C HN 0.894 nan 8.230 nan 0.000 0.691 190 V N -1.941 118.076 119.914 0.171 0.000 3.080 190 V HA 0.572 4.700 4.120 0.014 0.000 0.311 190 V C -0.729 175.460 176.094 0.159 0.000 1.389 190 V CA -0.615 61.768 62.300 0.138 0.000 1.049 190 V CB 0.686 32.545 31.823 0.060 0.000 1.078 190 V HN 0.366 nan 8.190 nan 0.000 0.468 191 H N 0.773 119.875 119.070 0.053 0.000 2.683 191 H HA 0.393 4.956 4.556 0.012 0.000 0.339 191 H C 0.155 175.534 175.328 0.085 0.000 1.081 191 H CA 0.663 56.746 56.048 0.059 0.000 1.432 191 H CB 0.955 30.744 29.762 0.045 0.000 1.462 191 H HN 0.927 nan 8.280 nan 0.000 0.557 192 E N 4.082 123.972 120.200 -0.517 0.000 1.932 192 E HA 0.315 4.673 4.350 0.014 0.000 0.275 192 E C -0.322 175.941 176.600 -0.562 0.000 1.159 192 E CA 0.190 56.366 56.400 -0.374 0.000 0.905 192 E CB -0.398 29.174 29.700 -0.214 0.000 1.059 192 E HN 0.900 nan 8.360 nan 0.000 0.400 193 G N 3.422 112.068 108.800 -0.256 0.000 3.008 193 G HA2 0.028 3.996 3.960 0.014 0.000 0.148 193 G HA3 0.028 3.996 3.960 0.014 0.000 0.148 193 G C 0.166 175.097 174.900 0.053 0.000 1.184 193 G CA -0.354 44.704 45.100 -0.069 0.000 1.087 193 G HN 0.335 nan 8.290 nan 0.000 0.602 194 K N -0.757 119.717 120.400 0.124 0.000 2.167 194 K HA 0.178 4.507 4.320 0.014 0.000 0.203 194 K C 2.073 178.753 176.600 0.134 0.000 1.052 194 K CA 0.887 57.237 56.287 0.105 0.000 0.956 194 K CB -0.089 32.474 32.500 0.105 0.000 0.735 194 K HN 0.211 nan 8.250 nan 0.000 0.451 195 F N 2.194 122.188 119.950 0.072 0.000 2.074 195 F HA -0.231 4.304 4.527 0.012 0.000 0.293 195 F C 2.494 178.361 175.800 0.111 0.000 1.116 195 F CA 1.818 59.873 58.000 0.093 0.000 1.212 195 F CB -0.552 38.466 39.000 0.030 0.000 0.998 195 F HN -0.001 nan 8.300 nan 0.000 0.471 196 S N -0.236 115.677 115.700 0.355 0.000 2.387 196 S HA -0.326 4.152 4.470 0.014 0.000 0.230 196 S C 2.055 176.695 174.600 0.066 0.000 1.035 196 S CA 1.510 59.837 58.200 0.212 0.000 1.014 196 S CB -1.065 62.217 63.200 0.137 0.000 0.836 196 S HN 0.723 nan 8.310 nan 0.000 0.466 197 E N 1.851 122.073 120.200 0.037 0.000 2.031 197 E HA -0.239 4.119 4.350 0.014 0.000 0.193 197 E C 2.237 178.802 176.600 -0.057 0.000 0.994 197 E CA 1.295 57.690 56.400 -0.009 0.000 0.800 197 E CB -0.310 29.388 29.700 -0.005 0.000 0.752 197 E HN 0.645 nan 8.360 nan 0.000 0.447 198 K N -0.569 119.776 120.400 -0.092 0.000 2.152 198 K HA -0.184 4.144 4.320 0.014 0.000 0.206 198 K C 0.938 177.313 176.600 -0.375 0.000 1.048 198 K CA 1.707 57.865 56.287 -0.215 0.000 0.933 198 K CB -0.092 32.267 32.500 -0.236 0.000 0.721 198 K HN 0.269 nan 8.250 nan 0.000 0.447 199 H N -1.506 117.362 119.070 -0.336 0.000 2.505 199 H HA 0.249 4.813 4.556 0.013 0.000 0.286 199 H C 0.333 175.583 175.328 -0.130 0.000 1.072 199 H CA 0.365 56.253 56.048 -0.267 0.000 1.141 199 H CB 1.048 30.577 29.762 -0.388 0.000 1.550 199 H HN 0.405 nan 8.280 nan 0.000 0.547 200 G N 1.260 110.049 108.800 -0.019 0.000 2.356 200 G HA2 -0.289 3.680 3.960 0.014 0.000 0.296 200 G HA3 -0.289 3.680 3.960 0.014 0.000 0.296 200 G C -0.268 174.649 174.900 0.028 0.000 1.022 200 G CA 0.267 45.365 45.100 -0.004 0.000 0.961 200 G HN 0.332 nan 8.290 nan 0.000 0.510 201 L N -0.397 120.859 121.223 0.055 0.000 2.330 201 L HA 0.470 4.818 4.340 0.014 0.000 0.271 201 L C 0.355 177.261 176.870 0.061 0.000 1.013 201 L CA -1.358 53.525 54.840 0.072 0.000 0.816 201 L CB 1.253 43.387 42.059 0.126 0.000 1.287 201 L HN 0.033 nan 8.230 nan 0.000 0.435 202 N N 1.036 119.767 118.700 0.052 0.000 2.513 202 N HA 0.285 5.034 4.740 0.014 0.000 0.268 202 N C -0.151 175.392 175.510 0.054 0.000 1.180 202 N CA 0.042 53.117 53.050 0.042 0.000 0.948 202 N CB 1.588 40.097 38.487 0.037 0.000 1.083 202 N HN 0.773 nan 8.380 nan 0.000 0.455 203 G N 0.651 109.468 108.800 0.029 0.000 2.473 203 G HA2 0.622 4.590 3.960 0.014 0.000 0.321 203 G HA3 0.622 4.590 3.960 0.014 0.000 0.321 203 G C -0.341 174.562 174.900 0.006 0.000 1.200 203 G CA -0.629 44.481 45.100 0.016 0.000 0.963 203 G HN 0.486 nan 8.290 nan 0.000 0.483 204 I N 3.001 123.585 120.570 0.022 0.000 2.297 204 I HA 0.237 4.415 4.170 0.014 0.000 0.291 204 I C -1.784 174.341 176.117 0.013 0.000 1.033 204 I CA -1.953 59.363 61.300 0.026 0.000 1.253 204 I CB 1.977 40.005 38.000 0.047 0.000 1.396 204 I HN 0.234 nan 8.210 nan 0.000 0.476 205 P HA 0.063 nan 4.420 nan 0.000 0.268 205 P C 0.388 177.723 177.300 0.058 0.000 1.205 205 P CA -0.019 63.081 63.100 0.001 0.000 0.771 205 P CB 1.137 32.833 31.700 -0.007 0.000 0.858 206 S N 1.945 117.717 115.700 0.121 0.000 2.383 206 S HA -0.130 4.348 4.470 0.014 0.000 0.229 206 S C 1.879 176.507 174.600 0.048 0.000 1.030 206 S CA 1.114 59.386 58.200 0.120 0.000 1.002 206 S CB -0.837 62.451 63.200 0.147 0.000 0.829 206 S HN 0.454 nan 8.310 nan 0.000 0.467 207 V N 1.008 120.943 119.914 0.035 0.000 2.688 207 V HA -0.205 3.923 4.120 0.014 0.000 0.256 207 V C 2.277 178.365 176.094 -0.010 0.000 1.084 207 V CA 1.783 64.092 62.300 0.014 0.000 1.103 207 V CB -0.720 31.110 31.823 0.012 0.000 0.688 207 V HN 0.800 nan 8.190 nan 0.000 0.480 208 C N -0.137 119.149 119.300 -0.023 0.000 2.419 208 C HA -0.126 4.342 4.460 0.014 0.000 0.281 208 C C 2.501 177.428 174.990 -0.105 0.000 1.336 208 C CA 1.752 60.728 59.018 -0.070 0.000 1.770 208 C CB -0.945 26.757 27.740 -0.063 0.000 1.929 208 C HN 0.795 nan 8.230 nan 0.000 0.509 209 E N 0.218 120.381 120.200 -0.061 0.000 2.132 209 E HA -0.083 4.275 4.350 0.014 0.000 0.193 209 E C 2.249 178.848 176.600 -0.002 0.000 0.951 209 E CA 1.065 57.430 56.400 -0.058 0.000 0.843 209 E CB -0.073 29.594 29.700 -0.055 0.000 0.807 209 E HN 0.752 nan 8.360 nan 0.000 0.467 210 S N 0.198 115.904 115.700 0.010 0.000 2.399 210 S HA -0.108 4.371 4.470 0.014 0.000 0.231 210 S C 2.050 176.681 174.600 0.050 0.000 1.022 210 S CA 1.078 59.296 58.200 0.031 0.000 0.983 210 S CB -0.387 62.828 63.200 0.025 0.000 0.803 210 S HN 0.140 nan 8.310 nan 0.000 0.480 211 V N 1.722 121.662 119.914 0.044 0.000 2.427 211 V HA -0.167 3.961 4.120 0.014 0.000 0.248 211 V C 2.565 178.747 176.094 0.147 0.000 1.051 211 V CA 2.030 64.370 62.300 0.067 0.000 1.048 211 V CB -0.892 30.954 31.823 0.038 0.000 0.666 211 V HN 0.670 nan 8.190 nan 0.000 0.456 212 H N -0.969 118.103 119.070 0.003 0.000 2.403 212 H HA 0.011 4.574 4.556 0.012 0.000 0.298 212 H C 2.373 177.717 175.328 0.026 0.000 1.059 212 H CA 1.304 57.357 56.048 0.008 0.000 1.363 212 H CB 0.223 29.991 29.762 0.009 0.000 1.410 212 H HN 0.342 nan 8.280 nan 0.000 0.528 213 I N 0.565 121.240 120.570 0.174 0.000 2.179 213 I HA -0.246 3.933 4.170 0.014 0.000 0.242 213 I C 2.825 178.999 176.117 0.095 0.000 1.088 213 I CA 0.915 62.319 61.300 0.174 0.000 1.357 213 I CB -0.276 37.807 38.000 0.137 0.000 1.051 213 I HN 0.244 nan 8.210 nan 0.000 0.409 214 A N 0.725 123.585 122.820 0.066 0.000 1.902 214 A HA -0.243 4.085 4.320 0.014 0.000 0.217 214 A C 2.468 180.048 177.584 -0.008 0.000 1.181 214 A CA 1.687 53.744 52.037 0.033 0.000 0.623 214 A CB -0.629 18.392 19.000 0.034 0.000 0.818 214 A HN 0.348 nan 8.150 nan 0.000 0.443 215 R N -0.284 120.206 120.500 -0.016 0.000 2.061 215 R HA -0.157 4.192 4.340 0.014 0.000 0.230 215 R C 1.542 177.750 176.300 -0.152 0.000 1.140 215 R CA 1.851 57.912 56.100 -0.064 0.000 0.940 215 R CB -0.492 29.773 30.300 -0.059 0.000 0.839 215 R HN 0.439 nan 8.270 nan 0.000 0.429 216 D N 0.743 120.993 120.400 -0.251 0.000 2.158 216 D HA -0.196 4.452 4.640 0.014 0.000 0.197 216 D C 1.978 177.953 176.300 -0.541 0.000 0.995 216 D CA 1.337 55.030 54.000 -0.512 0.000 0.846 216 D CB -0.255 40.009 40.800 -0.893 0.000 0.941 216 D HN 0.372 nan 8.370 nan 0.000 0.456 217 I N 0.506 120.886 120.570 -0.317 0.000 2.208 217 I HA -0.264 3.914 4.170 0.014 0.000 0.245 217 I C 2.419 178.481 176.117 -0.092 0.000 1.097 217 I CA 0.817 62.042 61.300 -0.125 0.000 1.363 217 I CB -0.171 37.841 38.000 0.019 0.000 1.051 217 I HN -0.004 nan 8.210 nan 0.000 0.413 218 L N -0.016 121.156 121.223 -0.086 0.000 2.093 218 L HA -0.195 4.153 4.340 0.014 0.000 0.208 218 L C 2.462 179.289 176.870 -0.072 0.000 1.085 218 L CA 1.090 55.895 54.840 -0.058 0.000 0.755 218 L CB -0.386 41.646 42.059 -0.045 0.000 0.904 218 L HN 0.267 nan 8.230 nan 0.000 0.435 219 L N -0.632 120.522 121.223 -0.116 0.000 2.072 219 L HA -0.128 4.221 4.340 0.014 0.000 0.205 219 L C 2.873 179.689 176.870 -0.090 0.000 1.079 219 L CA 1.009 55.784 54.840 -0.108 0.000 0.752 219 L CB -0.747 41.226 42.059 -0.144 0.000 0.906 219 L HN 0.217 nan 8.230 nan 0.000 0.436 220 A N -0.006 122.738 122.820 -0.126 0.000 1.933 220 A HA -0.255 4.074 4.320 0.014 0.000 0.218 220 A C 2.279 179.867 177.584 0.006 0.000 1.175 220 A CA 1.864 53.875 52.037 -0.044 0.000 0.628 220 A CB -0.473 18.515 19.000 -0.019 0.000 0.814 220 A HN 0.507 nan 8.150 nan 0.000 0.444 221 E N -0.034 120.162 120.200 -0.005 0.000 2.072 221 E HA -0.082 4.276 4.350 0.014 0.000 0.191 221 E C 2.101 178.702 176.600 0.002 0.000 0.985 221 E CA 0.966 57.371 56.400 0.008 0.000 0.801 221 E CB -0.270 29.433 29.700 0.004 0.000 0.750 221 E HN 0.504 nan 8.360 nan 0.000 0.452 222 A N 1.200 124.013 122.820 -0.011 0.000 1.902 222 A HA -0.052 4.276 4.320 0.014 0.000 0.217 222 A C 2.333 179.914 177.584 -0.004 0.000 1.181 222 A CA 1.788 53.818 52.037 -0.011 0.000 0.623 222 A CB -0.616 18.371 19.000 -0.021 0.000 0.818 222 A HN 0.405 nan 8.150 nan 0.000 0.443 223 A N -1.552 121.266 122.820 -0.002 0.000 2.123 223 A HA 0.258 4.586 4.320 0.014 0.000 0.214 223 A C 0.883 178.482 177.584 0.026 0.000 1.152 223 A CA 1.263 53.306 52.037 0.009 0.000 0.728 223 A CB -0.323 18.684 19.000 0.011 0.000 0.814 223 A HN 0.706 nan 8.150 nan 0.000 0.464 224 D N -2.220 118.198 120.400 0.029 0.000 2.746 224 D HA -0.171 4.477 4.640 0.014 0.000 0.236 224 D C -0.295 176.043 176.300 0.064 0.000 1.129 224 D CA 0.850 54.873 54.000 0.039 0.000 0.691 224 D CB -1.933 38.884 40.800 0.028 0.000 1.077 224 D HN 0.496 nan 8.370 nan 0.000 0.432 225 C N 1.024 120.377 119.300 0.088 0.000 2.391 225 C HA 0.548 5.016 4.460 0.014 0.000 0.339 225 C C 0.407 175.522 174.990 0.209 0.000 1.205 225 C CA -0.778 58.321 59.018 0.135 0.000 1.937 225 C CB 1.102 28.921 27.740 0.131 0.000 2.341 225 C HN 0.479 nan 8.230 nan 0.000 0.516 226 H N 3.591 122.719 119.070 0.096 0.000 3.017 226 H HA 0.240 4.803 4.556 0.013 0.000 0.276 226 H C -1.326 174.111 175.328 0.182 0.000 1.062 226 H CA -0.149 55.952 56.048 0.088 0.000 1.486 226 H CB 0.220 29.990 29.762 0.014 0.000 1.507 226 H HN 0.766 nan 8.280 nan 0.000 0.508 227 Y N 5.589 126.034 120.300 0.241 0.000 2.360 227 Y HA 0.260 4.817 4.550 0.011 0.000 0.337 227 Y C -1.299 174.703 175.900 0.171 0.000 1.039 227 Y CA -0.999 57.173 58.100 0.120 0.000 1.109 227 Y CB 0.764 39.282 38.460 0.096 0.000 1.201 227 Y HN 0.748 nan 8.280 nan 0.000 0.458 228 H N 4.221 122.953 119.070 -0.564 0.000 2.600 228 H HA 0.670 5.235 4.556 0.015 0.000 0.357 228 H C -1.757 173.189 175.328 -0.637 0.000 1.106 228 H CA -0.784 54.987 56.048 -0.461 0.000 1.193 228 H CB 1.535 31.241 29.762 -0.094 0.000 1.594 228 H HN 0.538 nan 8.280 nan 0.000 0.526 229 V N 5.087 124.370 119.914 -1.051 0.000 2.394 229 V HA 0.228 4.356 4.120 0.014 0.000 0.282 229 V C 0.251 175.932 176.094 -0.687 0.000 1.031 229 V CA -0.698 61.167 62.300 -0.725 0.000 0.881 229 V CB 0.826 32.391 31.823 -0.430 0.000 0.982 229 V HN 0.887 nan 8.190 nan 0.000 0.451 230 C N 3.857 122.891 119.300 -0.444 0.000 2.500 230 C HA 0.307 4.775 4.460 0.014 0.000 0.367 230 C C 0.677 175.387 174.990 -0.467 0.000 1.283 230 C CA -0.664 58.083 59.018 -0.451 0.000 2.456 230 C CB -0.230 27.168 27.740 -0.571 0.000 2.457 230 C HN 1.144 nan 8.230 nan 0.000 0.632 231 H N -0.879 118.118 119.070 -0.122 0.000 1.458 231 H HA -0.025 4.538 4.556 0.012 0.000 0.317 231 H C -0.403 174.749 175.328 -0.293 0.000 0.720 231 H CA -0.051 55.841 56.048 -0.261 0.000 1.113 231 H CB -1.759 27.810 29.762 -0.323 0.000 1.395 231 H HN 0.313 nan 8.280 nan 0.000 0.228 232 V N 2.355 122.194 119.914 -0.126 0.000 2.811 232 V HA 0.245 4.373 4.120 0.014 0.000 0.302 232 V C 1.302 177.284 176.094 -0.187 0.000 1.063 232 V CA 0.613 62.840 62.300 -0.122 0.000 1.088 232 V CB 1.518 33.273 31.823 -0.115 0.000 0.982 232 V HN 1.019 nan 8.190 nan 0.000 0.485 233 S N 0.115 115.733 115.700 -0.136 0.000 2.700 233 S HA 0.130 4.608 4.470 0.014 0.000 0.272 233 S C 0.442 175.016 174.600 -0.042 0.000 1.052 233 S CA 0.293 58.430 58.200 -0.104 0.000 1.317 233 S CB 0.435 63.560 63.200 -0.124 0.000 1.212 233 S HN 0.932 nan 8.310 nan 0.000 0.675 234 T N -0.502 114.029 114.554 -0.039 0.000 2.950 234 T HA 0.554 4.912 4.350 0.014 0.000 0.288 234 T C 0.599 175.292 174.700 -0.012 0.000 1.035 234 T CA -0.654 61.435 62.100 -0.018 0.000 1.028 234 T CB 2.202 71.072 68.868 0.003 0.000 1.109 234 T HN 0.070 nan 8.240 nan 0.000 0.514 235 K N 0.723 121.125 120.400 0.003 0.000 2.025 235 K HA 0.029 4.357 4.320 0.014 0.000 0.207 235 K C 2.324 178.929 176.600 0.009 0.000 1.049 235 K CA 1.536 57.827 56.287 0.007 0.000 0.933 235 K CB -1.054 31.457 32.500 0.019 0.000 0.714 235 K HN 0.802 nan 8.250 nan 0.000 0.438 236 G N -0.044 108.766 108.800 0.016 0.000 2.432 236 G HA2 -0.206 3.763 3.960 0.014 0.000 0.219 236 G HA3 -0.206 3.763 3.960 0.014 0.000 0.219 236 G C 1.446 176.355 174.900 0.015 0.000 1.135 236 G CA 0.947 46.057 45.100 0.018 0.000 0.767 236 G HN 0.292 nan 8.290 nan 0.000 0.550 237 S N -0.130 115.575 115.700 0.008 0.000 2.368 237 S HA -0.088 4.390 4.470 0.014 0.000 0.224 237 S C 2.522 177.122 174.600 -0.001 0.000 1.029 237 S CA 1.101 59.304 58.200 0.005 0.000 0.988 237 S CB -0.179 63.015 63.200 -0.010 0.000 0.838 237 S HN 0.199 nan 8.310 nan 0.000 0.462 238 V N 1.944 121.851 119.914 -0.011 0.000 2.358 238 V HA -0.146 3.982 4.120 0.014 0.000 0.246 238 V C 2.474 178.567 176.094 -0.001 0.000 1.047 238 V CA 1.769 64.060 62.300 -0.015 0.000 1.035 238 V CB -0.635 31.173 31.823 -0.024 0.000 0.658 238 V HN 0.383 nan 8.190 nan 0.000 0.452 239 R N 0.095 120.598 120.500 0.005 0.000 2.073 239 R HA -0.139 4.210 4.340 0.014 0.000 0.234 239 R C 2.284 178.593 176.300 0.016 0.000 1.134 239 R CA 1.788 57.894 56.100 0.010 0.000 0.952 239 R CB -0.413 29.894 30.300 0.012 0.000 0.850 239 R HN 0.364 nan 8.270 nan 0.000 0.433 240 V N 1.463 121.389 119.914 0.020 0.000 2.324 240 V HA -0.296 3.832 4.120 0.014 0.000 0.250 240 V C 2.340 178.455 176.094 0.036 0.000 1.060 240 V CA 2.022 64.340 62.300 0.029 0.000 1.042 240 V CB -0.365 31.480 31.823 0.037 0.000 0.650 240 V HN 0.374 nan 8.190 nan 0.000 0.450 241 I N -0.675 119.915 120.570 0.033 0.000 2.353 241 I HA -0.181 3.997 4.170 0.014 0.000 0.248 241 I C 2.707 178.840 176.117 0.028 0.000 1.119 241 I CA 1.371 62.694 61.300 0.037 0.000 1.417 241 I CB -0.428 37.584 38.000 0.019 0.000 1.078 241 I HN 0.217 nan 8.210 nan 0.000 0.421 242 R N 1.165 121.676 120.500 0.017 0.000 2.096 242 R HA -0.194 4.155 4.340 0.014 0.000 0.235 242 R C 1.685 177.995 176.300 0.017 0.000 1.127 242 R CA 1.877 57.986 56.100 0.015 0.000 0.968 242 R CB -0.137 30.169 30.300 0.010 0.000 0.861 242 R HN 0.333 nan 8.270 nan 0.000 0.440 243 D N 0.210 120.622 120.400 0.020 0.000 2.144 243 D HA -0.100 4.548 4.640 0.014 0.000 0.200 243 D C 1.711 178.025 176.300 0.022 0.000 0.978 243 D CA 1.324 55.336 54.000 0.019 0.000 0.833 243 D CB -0.136 40.675 40.800 0.018 0.000 0.961 243 D HN 0.390 nan 8.370 nan 0.000 0.470 244 A N 1.368 124.207 122.820 0.031 0.000 1.898 244 A HA -0.170 4.159 4.320 0.014 0.000 0.216 244 A C 2.094 179.699 177.584 0.034 0.000 1.181 244 A CA 1.180 53.240 52.037 0.039 0.000 0.620 244 A CB -0.277 18.760 19.000 0.062 0.000 0.819 244 A HN 0.089 nan 8.150 nan 0.000 0.442 245 K N -0.807 119.611 120.400 0.030 0.000 2.057 245 K HA -0.125 4.203 4.320 0.014 0.000 0.206 245 K C 2.279 178.888 176.600 0.014 0.000 1.050 245 K CA 1.384 57.684 56.287 0.022 0.000 0.935 245 K CB -0.156 32.355 32.500 0.018 0.000 0.715 245 K HN 0.445 nan 8.250 nan 0.000 0.439 246 R N 0.832 121.340 120.500 0.014 0.000 2.193 246 R HA -0.082 4.266 4.340 0.014 0.000 0.229 246 R C 1.533 177.839 176.300 0.009 0.000 1.110 246 R CA 1.208 57.314 56.100 0.010 0.000 0.988 246 R CB -0.010 30.296 30.300 0.010 0.000 0.871 246 R HN 0.135 nan 8.270 nan 0.000 0.458 247 A N -0.539 122.288 122.820 0.012 0.000 2.307 247 A HA 0.293 4.622 4.320 0.014 0.000 0.218 247 A C 1.171 178.761 177.584 0.010 0.000 1.228 247 A CA 0.396 52.440 52.037 0.011 0.000 0.857 247 A CB 0.003 19.010 19.000 0.013 0.000 0.897 247 A HN 0.484 nan 8.150 nan 0.000 0.495 248 G N -0.361 108.445 108.800 0.009 0.000 2.147 248 G HA2 -0.219 3.749 3.960 0.014 0.000 0.244 248 G HA3 -0.219 3.749 3.960 0.014 0.000 0.244 248 G C 0.072 174.979 174.900 0.010 0.000 1.005 248 G CA 0.306 45.409 45.100 0.006 0.000 0.713 248 G HN 0.475 nan 8.290 nan 0.000 0.515 249 I N -0.062 120.521 120.570 0.022 0.000 2.519 249 I HA 0.202 4.380 4.170 0.014 0.000 0.287 249 I C 0.982 177.123 176.117 0.042 0.000 1.047 249 I CA -0.332 60.990 61.300 0.037 0.000 1.381 249 I CB 0.981 39.012 38.000 0.052 0.000 1.417 249 I HN -0.021 nan 8.210 nan 0.000 0.540 250 K N 4.903 125.334 120.400 0.051 0.000 2.480 250 K HA 0.247 4.575 4.320 0.014 0.000 0.241 250 K C -0.596 176.083 176.600 0.131 0.000 1.261 250 K CA -0.033 56.274 56.287 0.034 0.000 1.193 250 K CB 0.148 32.659 32.500 0.018 0.000 1.598 250 K HN 0.326 nan 8.250 nan 0.000 0.278 251 V N 0.980 120.969 119.914 0.125 0.000 2.715 251 V HA 0.540 4.668 4.120 0.014 0.000 0.310 251 V C -0.499 175.657 176.094 0.103 0.000 1.054 251 V CA -0.231 62.180 62.300 0.184 0.000 0.928 251 V CB 2.048 34.006 31.823 0.224 0.000 1.007 251 V HN 0.656 nan 8.190 nan 0.000 0.437 252 T N 3.166 117.791 114.554 0.117 0.000 2.883 252 T HA 0.966 5.325 4.350 0.014 0.000 0.296 252 T C -0.452 174.297 174.700 0.080 0.000 1.117 252 T CA -0.172 62.015 62.100 0.145 0.000 1.006 252 T CB 1.845 70.844 68.868 0.218 0.000 1.191 252 T HN 1.640 nan 8.240 nan 0.000 0.508 253 A N 0.612 123.472 122.820 0.067 0.000 2.533 253 A HA 0.987 5.315 4.320 0.014 0.000 0.293 253 A C -1.271 176.344 177.584 0.053 0.000 1.228 253 A CA -0.975 50.967 52.037 -0.158 0.000 0.689 253 A CB 1.443 20.351 19.000 -0.153 0.000 1.303 253 A HN 1.253 nan 8.150 nan 0.000 0.444 254 E N -1.336 118.822 120.200 -0.070 0.000 2.430 254 E HA 0.666 5.025 4.350 0.014 0.000 0.279 254 E C -1.252 175.297 176.600 -0.086 0.000 1.003 254 E CA -0.981 55.425 56.400 0.010 0.000 0.801 254 E CB 1.832 31.625 29.700 0.155 0.000 1.313 254 E HN 1.365 nan 8.360 nan 0.000 0.459 255 V N -1.983 117.874 119.914 -0.096 0.000 3.007 255 V HA 0.747 4.876 4.120 0.014 0.000 0.311 255 V C -0.028 175.990 176.094 -0.127 0.000 1.120 255 V CA -0.457 61.758 62.300 -0.142 0.000 0.980 255 V CB 1.228 32.953 31.823 -0.164 0.000 1.033 255 V HN 0.953 nan 8.190 nan 0.000 0.429 256 T N -0.286 114.158 114.554 -0.182 0.000 2.918 256 T HA 0.568 4.926 4.350 0.014 0.000 0.283 256 T C -1.956 172.633 174.700 -0.185 0.000 1.001 256 T CA -1.774 60.197 62.100 -0.214 0.000 1.041 256 T CB 1.565 70.141 68.868 -0.487 0.000 1.028 256 T HN 0.517 nan 8.240 nan 0.000 0.511 257 P HA -0.135 nan 4.420 nan 0.000 0.217 257 P C 1.561 178.867 177.300 0.009 0.000 1.150 257 P CA 1.107 64.183 63.100 -0.040 0.000 0.832 257 P CB -0.143 31.542 31.700 -0.025 0.000 0.787 258 H N -2.449 116.676 119.070 0.091 0.000 2.462 258 H HA -0.021 4.544 4.556 0.016 0.000 0.292 258 H C 1.296 176.667 175.328 0.072 0.000 1.049 258 H CA 1.270 57.422 56.048 0.174 0.000 1.334 258 H CB -1.358 28.508 29.762 0.173 0.000 1.404 258 H HN 0.291 nan 8.280 nan 0.000 0.544 259 H N 0.245 119.199 119.070 -0.193 0.000 2.547 259 H HA 0.198 4.761 4.556 0.012 0.000 0.272 259 H C 2.036 177.333 175.328 -0.052 0.000 0.989 259 H CA 0.454 56.448 56.048 -0.090 0.000 1.214 259 H CB 0.358 30.003 29.762 -0.195 0.000 1.389 259 H HN 0.232 nan 8.280 nan 0.000 0.577 260 L N -0.704 120.537 121.223 0.030 0.000 2.554 260 L HA 0.058 4.406 4.340 0.014 0.000 0.225 260 L C 0.969 177.929 176.870 0.150 0.000 1.104 260 L CA 0.167 54.978 54.840 -0.048 0.000 0.866 260 L CB 0.620 42.636 42.059 -0.070 0.000 1.047 260 L HN 0.165 nan 8.230 nan 0.000 0.468 261 V N -0.954 119.120 119.914 0.266 0.000 3.484 261 V HA 0.193 4.322 4.120 0.014 0.000 0.252 261 V C 0.668 176.995 176.094 0.388 0.000 1.282 261 V CA 0.322 62.846 62.300 0.373 0.000 1.104 261 V CB 0.794 32.829 31.823 0.354 0.000 0.868 261 V HN 0.073 nan 8.190 nan 0.000 0.457 262 L N 0.166 121.584 121.223 0.324 0.000 2.303 262 L HA 0.769 5.117 4.340 0.014 0.000 0.266 262 L C -0.600 176.356 176.870 0.142 0.000 1.011 262 L CA -0.654 54.312 54.840 0.210 0.000 0.818 262 L CB 2.140 44.308 42.059 0.182 0.000 1.326 262 L HN 0.372 nan 8.230 nan 0.000 0.435 263 C N -1.667 117.656 119.300 0.039 0.000 3.332 263 C HA 0.305 4.774 4.460 0.014 0.000 0.329 263 C C 1.295 176.268 174.990 -0.028 0.000 1.434 263 C CA -0.507 58.514 59.018 0.005 0.000 1.314 263 C CB 1.423 29.150 27.740 -0.022 0.000 1.664 263 C HN 1.047 nan 8.230 nan 0.000 0.457 264 E N 0.691 120.875 120.200 -0.026 0.000 2.171 264 E HA -0.258 4.101 4.350 0.014 0.000 0.197 264 E C 0.749 177.355 176.600 0.010 0.000 0.997 264 E CA 2.172 58.556 56.400 -0.027 0.000 0.810 264 E CB -0.433 29.323 29.700 0.093 0.000 0.738 264 E HN 0.727 nan 8.360 nan 0.000 0.467 265 D N 1.248 121.665 120.400 0.028 0.000 2.351 265 D HA -0.111 4.537 4.640 0.014 0.000 0.216 265 D C 0.851 177.151 176.300 -0.000 0.000 0.968 265 D CA 0.841 54.863 54.000 0.036 0.000 0.899 265 D CB -0.103 40.708 40.800 0.018 0.000 0.907 265 D HN 0.377 nan 8.370 nan 0.000 0.514 266 D N 0.113 120.491 120.400 -0.037 0.000 2.367 266 D HA 0.067 4.715 4.640 0.014 0.000 0.207 266 D C 0.959 177.125 176.300 -0.224 0.000 1.034 266 D CA -0.095 53.874 54.000 -0.051 0.000 0.861 266 D CB 1.066 41.891 40.800 0.041 0.000 0.943 266 D HN 0.260 nan 8.370 nan 0.000 0.515 267 I N 4.317 124.690 120.570 -0.329 0.000 2.578 267 I HA -0.021 4.158 4.170 0.014 0.000 0.286 267 I C -0.792 175.088 176.117 -0.396 0.000 1.126 267 I CA -0.999 59.884 61.300 -0.695 0.000 1.380 267 I CB 0.927 38.454 38.000 -0.788 0.000 1.408 267 I HN -0.179 nan 8.210 nan 0.000 0.532 268 P HA -0.092 nan 4.420 nan 0.000 0.217 268 P C 0.260 177.535 177.300 -0.043 0.000 1.150 268 P CA 1.077 64.053 63.100 -0.206 0.000 0.832 268 P CB 0.374 31.950 31.700 -0.207 0.000 0.787 269 S N -2.325 113.335 115.700 -0.066 0.000 2.682 269 S HA 0.466 4.945 4.470 0.014 0.000 0.280 269 S C -0.377 174.256 174.600 0.055 0.000 1.207 269 S CA -0.237 58.001 58.200 0.064 0.000 0.987 269 S CB -0.068 63.172 63.200 0.067 0.000 1.263 269 S HN 0.089 nan 8.310 nan 0.000 0.494 270 A N 0.732 123.591 122.820 0.066 0.000 2.900 270 A HA 0.424 4.753 4.320 0.014 0.000 0.246 270 A C -0.002 177.602 177.584 0.032 0.000 1.725 270 A CA 0.375 52.447 52.037 0.057 0.000 1.400 270 A CB -1.788 17.248 19.000 0.060 0.000 0.973 270 A HN 0.592 nan 8.150 nan 0.000 0.635 271 D N 0.296 120.722 120.400 0.045 0.000 2.347 271 D HA 0.374 5.022 4.640 0.014 0.000 0.235 271 D C -1.689 174.665 176.300 0.090 0.000 1.149 271 D CA -2.017 52.042 54.000 0.098 0.000 0.850 271 D CB 1.213 42.144 40.800 0.219 0.000 1.061 271 D HN 0.041 nan 8.370 nan 0.000 0.487 272 P HA -0.157 nan 4.420 nan 0.000 0.219 272 P C 0.637 177.879 177.300 -0.097 0.000 1.144 272 P CA 0.778 63.836 63.100 -0.069 0.000 0.806 272 P CB 0.178 31.818 31.700 -0.100 0.000 0.771 273 N N -1.825 116.809 118.700 -0.110 0.000 2.573 273 N HA -0.047 4.701 4.740 0.014 0.000 0.187 273 N C 0.620 175.845 175.510 -0.475 0.000 1.107 273 N CA 0.869 53.750 53.050 -0.282 0.000 0.918 273 N CB -0.362 37.911 38.487 -0.357 0.000 0.966 273 N HN 0.283 nan 8.380 nan 0.000 0.448 274 F N 0.320 120.145 119.950 -0.208 0.000 2.639 274 F HA 0.247 4.781 4.527 0.012 0.000 0.302 274 F C 0.874 176.552 175.800 -0.204 0.000 1.097 274 F CA -0.284 57.571 58.000 -0.243 0.000 1.294 274 F CB 0.526 39.365 39.000 -0.268 0.000 1.027 274 F HN -0.276 nan 8.300 nan 0.000 0.550 275 K N 3.239 123.612 120.400 -0.046 0.000 2.316 275 K HA 0.451 4.780 4.320 0.014 0.000 0.267 275 K C -0.448 176.192 176.600 0.068 0.000 1.025 275 K CA -0.412 55.865 56.287 -0.016 0.000 0.896 275 K CB 0.579 33.008 32.500 -0.119 0.000 1.124 275 K HN 0.082 nan 8.250 nan 0.000 0.451 276 M N 1.334 121.062 119.600 0.213 0.000 2.755 276 M HA 0.483 4.971 4.480 0.014 0.000 0.273 276 M C -1.994 174.444 176.300 0.229 0.000 1.278 276 M CA -0.860 54.600 55.300 0.267 0.000 0.819 276 M CB 1.348 33.997 32.600 0.081 0.000 1.694 276 M HN 0.404 nan 8.290 nan 0.000 0.460 277 N N 2.066 120.745 118.700 -0.034 0.000 2.410 277 N HA 0.667 5.416 4.740 0.014 0.000 0.287 277 N C -2.927 172.359 175.510 -0.372 0.000 1.044 277 N CA -0.930 51.917 53.050 -0.338 0.000 0.881 277 N CB 2.386 40.365 38.487 -0.846 0.000 1.405 277 N HN 0.489 nan 8.380 nan 0.000 0.490 278 P HA 0.241 nan 4.420 nan 0.000 0.272 278 P C -2.738 174.618 177.300 0.093 0.000 1.223 278 P CA -0.811 62.166 63.100 -0.205 0.000 0.784 278 P CB 0.451 32.002 31.700 -0.249 0.000 0.923 279 P HA 0.200 nan 4.420 nan 0.000 0.277 279 P C -0.291 177.075 177.300 0.110 0.000 1.271 279 P CA -0.342 62.839 63.100 0.135 0.000 0.795 279 P CB 0.759 32.542 31.700 0.140 0.000 1.101 280 L N 1.103 122.309 121.223 -0.027 0.000 2.325 280 L HA 0.265 4.613 4.340 0.014 0.000 0.284 280 L C 1.539 178.346 176.870 -0.105 0.000 1.089 280 L CA -0.177 54.593 54.840 -0.116 0.000 0.836 280 L CB -0.131 41.860 42.059 -0.112 0.000 1.184 280 L HN 0.318 nan 8.230 nan 0.000 0.444 281 R N 1.833 122.209 120.500 -0.207 0.000 2.523 281 R HA 0.471 4.819 4.340 0.014 0.000 0.223 281 R C 0.650 176.789 176.300 -0.270 0.000 1.280 281 R CA -0.502 55.228 56.100 -0.616 0.000 1.047 281 R CB 0.114 29.909 30.300 -0.842 0.000 1.650 281 R HN 0.665 nan 8.270 nan 0.000 0.545 282 G N 0.339 108.993 108.800 -0.244 0.000 2.664 282 G HA2 -0.055 3.913 3.960 0.014 0.000 0.242 282 G HA3 -0.055 3.913 3.960 0.014 0.000 0.242 282 G C 0.582 175.498 174.900 0.028 0.000 1.225 282 G CA -0.272 44.832 45.100 0.007 0.000 0.849 282 G HN 0.665 nan 8.290 nan 0.000 0.581 283 K N -0.416 120.011 120.400 0.045 0.000 2.283 283 K HA -0.067 4.262 4.320 0.014 0.000 0.202 283 K C 1.765 178.420 176.600 0.091 0.000 1.048 283 K CA 1.547 57.865 56.287 0.051 0.000 0.948 283 K CB 0.029 32.535 32.500 0.011 0.000 0.742 283 K HN 0.436 nan 8.250 nan 0.000 0.458 284 E N 1.945 122.185 120.200 0.067 0.000 2.077 284 E HA -0.176 4.183 4.350 0.014 0.000 0.193 284 E C 1.429 178.064 176.600 0.058 0.000 0.989 284 E CA 1.804 58.240 56.400 0.061 0.000 0.800 284 E CB -0.077 29.655 29.700 0.053 0.000 0.746 284 E HN 0.350 nan 8.360 nan 0.000 0.452 285 D N -0.691 119.737 120.400 0.047 0.000 2.144 285 D HA -0.175 4.473 4.640 0.014 0.000 0.200 285 D C 1.838 178.165 176.300 0.044 0.000 0.978 285 D CA 1.058 55.072 54.000 0.024 0.000 0.833 285 D CB -0.458 40.329 40.800 -0.023 0.000 0.961 285 D HN 0.380 nan 8.370 nan 0.000 0.470 286 H N 1.814 120.879 119.070 -0.008 0.000 2.353 286 H HA -0.083 4.479 4.556 0.011 0.000 0.300 286 H C 1.549 176.881 175.328 0.006 0.000 1.090 286 H CA 1.437 57.489 56.048 0.006 0.000 1.327 286 H CB 0.358 30.128 29.762 0.012 0.000 1.383 286 H HN 0.231 nan 8.280 nan 0.000 0.508 287 E N 0.184 120.476 120.200 0.153 0.000 2.072 287 E HA -0.095 4.263 4.350 0.014 0.000 0.191 287 E C 2.439 179.036 176.600 -0.004 0.000 0.985 287 E CA 0.769 57.222 56.400 0.088 0.000 0.801 287 E CB -0.065 29.693 29.700 0.096 0.000 0.750 287 E HN 0.522 nan 8.360 nan 0.000 0.452 288 A N 1.189 124.006 122.820 -0.005 0.000 1.972 288 A HA -0.146 4.182 4.320 0.014 0.000 0.219 288 A C 2.170 179.720 177.584 -0.058 0.000 1.169 288 A CA 0.979 53.003 52.037 -0.021 0.000 0.635 288 A CB -0.532 18.462 19.000 -0.010 0.000 0.810 288 A HN 0.122 nan 8.150 nan 0.000 0.446 289 L N -0.405 120.758 121.223 -0.099 0.000 2.056 289 L HA -0.150 4.198 4.340 0.014 0.000 0.207 289 L C 2.383 179.160 176.870 -0.155 0.000 1.078 289 L CA 0.684 55.441 54.840 -0.138 0.000 0.749 289 L CB -0.525 41.428 42.059 -0.177 0.000 0.901 289 L HN 0.293 nan 8.230 nan 0.000 0.433 290 I N 0.152 120.616 120.570 -0.176 0.000 2.179 290 I HA -0.254 3.924 4.170 0.014 0.000 0.242 290 I C 2.595 178.671 176.117 -0.068 0.000 1.088 290 I CA 1.415 62.637 61.300 -0.130 0.000 1.357 290 I CB -0.995 36.946 38.000 -0.098 0.000 1.051 290 I HN 0.301 nan 8.210 nan 0.000 0.409 291 E N 1.337 121.509 120.200 -0.046 0.000 2.110 291 E HA -0.143 4.216 4.350 0.014 0.000 0.193 291 E C 2.233 178.818 176.600 -0.025 0.000 0.988 291 E CA 1.585 57.973 56.400 -0.021 0.000 0.804 291 E CB -0.585 29.109 29.700 -0.009 0.000 0.745 291 E HN 0.416 nan 8.360 nan 0.000 0.458 292 G N 0.404 109.176 108.800 -0.046 0.000 2.402 292 G HA2 -0.214 3.754 3.960 0.014 0.000 0.216 292 G HA3 -0.214 3.754 3.960 0.014 0.000 0.216 292 G C 1.475 176.338 174.900 -0.062 0.000 1.162 292 G CA 0.757 45.828 45.100 -0.048 0.000 0.777 292 G HN 0.365 nan 8.290 nan 0.000 0.539 293 L N 0.153 121.311 121.223 -0.109 0.000 2.201 293 L HA 0.213 4.561 4.340 0.014 0.000 0.212 293 L C 2.441 179.294 176.870 -0.028 0.000 1.105 293 L CA 1.164 55.893 54.840 -0.184 0.000 0.775 293 L CB -0.153 41.729 42.059 -0.295 0.000 0.913 293 L HN 0.188 nan 8.230 nan 0.000 0.440 294 L N -0.743 120.489 121.223 0.015 0.000 2.202 294 L HA -0.047 4.301 4.340 0.014 0.000 0.205 294 L C 1.846 178.757 176.870 0.068 0.000 1.083 294 L CA 1.027 55.911 54.840 0.073 0.000 0.790 294 L CB -0.473 41.611 42.059 0.042 0.000 0.942 294 L HN 0.380 nan 8.230 nan 0.000 0.452 295 D N -1.073 119.350 120.400 0.038 0.000 2.349 295 D HA 0.044 4.692 4.640 0.014 0.000 0.215 295 D C 1.456 177.781 176.300 0.042 0.000 1.016 295 D CA 0.839 54.859 54.000 0.034 0.000 0.870 295 D CB 0.383 41.194 40.800 0.018 0.000 0.917 295 D HN 0.206 nan 8.370 nan 0.000 0.524 296 G N -1.112 107.722 108.800 0.057 0.000 2.179 296 G HA2 -0.309 3.660 3.960 0.014 0.000 0.220 296 G HA3 -0.309 3.660 3.960 0.014 0.000 0.220 296 G C 1.214 176.136 174.900 0.036 0.000 0.990 296 G CA 0.412 45.552 45.100 0.067 0.000 0.646 296 G HN 0.308 nan 8.290 nan 0.000 0.517 297 T N 0.652 115.213 114.554 0.012 0.000 2.777 297 T HA 0.166 4.524 4.350 0.014 0.000 0.266 297 T C 1.287 175.979 174.700 -0.013 0.000 1.040 297 T CA 1.157 63.257 62.100 -0.000 0.000 1.141 297 T CB 0.055 68.918 68.868 -0.009 0.000 0.868 297 T HN 0.443 nan 8.240 nan 0.000 0.444 298 I N 2.268 122.813 120.570 -0.041 0.000 2.304 298 I HA 0.164 4.342 4.170 0.014 0.000 0.291 298 I C 0.500 176.582 176.117 -0.057 0.000 1.018 298 I CA -0.354 60.901 61.300 -0.074 0.000 1.260 298 I CB 1.436 39.350 38.000 -0.143 0.000 1.390 298 I HN 0.084 nan 8.210 nan 0.000 0.475 299 D N 7.198 127.610 120.400 0.020 0.000 2.317 299 D HA 0.048 4.697 4.640 0.014 0.000 0.211 299 D C 0.484 176.875 176.300 0.151 0.000 0.966 299 D CA 1.018 55.078 54.000 0.101 0.000 0.876 299 D CB 0.451 41.314 40.800 0.104 0.000 0.927 299 D HN 0.567 nan 8.370 nan 0.000 0.519 300 M N -1.695 117.932 119.600 0.044 0.000 3.069 300 M HA 0.372 4.860 4.480 0.014 0.000 0.274 300 M C -2.045 174.247 176.300 -0.013 0.000 1.146 300 M CA -0.790 54.567 55.300 0.096 0.000 0.807 300 M CB 1.913 34.650 32.600 0.228 0.000 1.621 300 M HN -0.372 nan 8.290 nan 0.000 0.521 301 I N 1.472 122.081 120.570 0.065 0.000 2.404 301 I HA 0.811 4.989 4.170 0.014 0.000 0.293 301 I C -0.509 175.687 176.117 0.130 0.000 0.992 301 I CA -0.780 60.546 61.300 0.043 0.000 1.149 301 I CB 1.929 39.953 38.000 0.041 0.000 1.315 301 I HN 0.827 nan 8.210 nan 0.000 0.446 302 A N 3.216 126.091 122.820 0.091 0.000 2.386 302 A HA 0.564 4.892 4.320 0.014 0.000 0.311 302 A C 0.637 178.244 177.584 0.039 0.000 1.068 302 A CA -0.335 51.767 52.037 0.108 0.000 0.743 302 A CB 1.346 20.434 19.000 0.146 0.000 1.258 302 A HN 0.824 nan 8.150 nan 0.000 0.429 303 T N -1.339 113.232 114.554 0.028 0.000 2.896 303 T HA 0.020 4.379 4.350 0.014 0.000 0.263 303 T C 0.609 175.309 174.700 0.001 0.000 1.050 303 T CA 1.442 63.547 62.100 0.008 0.000 1.140 303 T CB -0.328 68.493 68.868 -0.078 0.000 0.877 303 T HN 1.106 nan 8.240 nan 0.000 0.457 304 D N 0.745 121.092 120.400 -0.088 0.000 2.775 304 D HA -0.207 4.441 4.640 0.014 0.000 0.235 304 D C -0.302 175.997 176.300 -0.001 0.000 1.120 304 D CA 0.538 54.450 54.000 -0.146 0.000 0.708 304 D CB -2.560 38.124 40.800 -0.193 0.000 1.084 304 D HN 0.852 nan 8.370 nan 0.000 0.434 305 H N 0.239 119.152 119.070 -0.262 0.000 3.237 305 H HA 0.327 4.891 4.556 0.013 0.000 0.270 305 H C 0.031 175.240 175.328 -0.198 0.000 0.900 305 H CA 1.419 57.195 56.048 -0.453 0.000 1.415 305 H CB 0.114 29.193 29.762 -1.138 0.000 1.484 305 H HN 0.313 nan 8.280 nan 0.000 0.540 306 A N 8.081 130.610 122.820 -0.485 0.000 3.030 306 A HA 0.311 4.639 4.320 0.014 0.000 0.335 306 A C -2.758 174.449 177.584 -0.627 0.000 1.089 306 A CA -1.478 50.297 52.037 -0.437 0.000 0.807 306 A CB 0.365 19.235 19.000 -0.216 0.000 1.099 306 A HN 0.591 nan 8.150 nan 0.000 0.474 307 P HA 0.301 nan 4.420 nan 0.000 0.271 307 P C -0.916 175.973 177.300 -0.684 0.000 1.218 307 P CA 0.531 63.295 63.100 -0.560 0.000 0.780 307 P CB 0.927 32.378 31.700 -0.415 0.000 0.901 308 H N -0.874 118.096 119.070 -0.168 0.000 3.046 308 H HA 0.221 4.785 4.556 0.013 0.000 0.361 308 H C 0.085 175.354 175.328 -0.097 0.000 1.235 308 H CA -0.277 55.687 56.048 -0.140 0.000 1.146 308 H CB 1.825 31.509 29.762 -0.130 0.000 1.859 308 H HN 0.361 nan 8.280 nan 0.000 0.548 309 T N -1.349 113.247 114.554 0.071 0.000 2.860 309 T HA 0.341 4.699 4.350 0.014 0.000 0.299 309 T C 1.465 176.181 174.700 0.028 0.000 1.045 309 T CA -0.044 62.084 62.100 0.046 0.000 1.071 309 T CB 1.117 70.036 68.868 0.085 0.000 0.985 309 T HN 0.643 nan 8.240 nan 0.000 0.537 310 A N 0.601 123.428 122.820 0.012 0.000 1.902 310 A HA -0.079 4.249 4.320 0.014 0.000 0.217 310 A C 2.303 179.881 177.584 -0.010 0.000 1.181 310 A CA 1.831 53.864 52.037 -0.007 0.000 0.623 310 A CB -1.079 17.915 19.000 -0.010 0.000 0.818 310 A HN 1.051 nan 8.150 nan 0.000 0.443 311 E N -0.057 120.144 120.200 0.002 0.000 2.077 311 E HA -0.223 4.135 4.350 0.014 0.000 0.193 311 E C 1.848 178.439 176.600 -0.015 0.000 0.989 311 E CA 1.391 57.790 56.400 -0.003 0.000 0.800 311 E CB -0.146 29.559 29.700 0.008 0.000 0.746 311 E HN 0.752 nan 8.360 nan 0.000 0.452 312 E N 0.028 120.222 120.200 -0.009 0.000 2.150 312 E HA -0.140 4.218 4.350 0.014 0.000 0.193 312 E C 1.803 178.351 176.600 -0.088 0.000 0.985 312 E CA 0.753 57.129 56.400 -0.041 0.000 0.814 312 E CB 0.133 29.816 29.700 -0.028 0.000 0.752 312 E HN 0.078 nan 8.360 nan 0.000 0.466 313 K N 0.202 120.556 120.400 -0.077 0.000 2.486 313 K HA 0.091 4.419 4.320 0.014 0.000 0.194 313 K C 1.615 178.172 176.600 -0.073 0.000 1.033 313 K CA 0.483 56.712 56.287 -0.097 0.000 1.004 313 K CB 0.302 32.755 32.500 -0.079 0.000 0.798 313 K HN 0.050 nan 8.250 nan 0.000 0.495 314 A N 1.075 123.863 122.820 -0.053 0.000 2.167 314 A HA -0.053 4.275 4.320 0.014 0.000 0.214 314 A C 0.970 178.528 177.584 -0.043 0.000 1.151 314 A CA 0.333 52.347 52.037 -0.039 0.000 0.735 314 A CB -0.102 18.882 19.000 -0.027 0.000 0.802 314 A HN 0.310 nan 8.150 nan 0.000 0.467 315 Q N -0.450 119.315 119.800 -0.058 0.000 2.443 315 Q HA 0.408 4.756 4.340 0.014 0.000 0.232 315 Q C 0.750 176.711 176.000 -0.064 0.000 1.026 315 Q CA -0.109 55.658 55.803 -0.060 0.000 0.924 315 Q CB 0.410 29.102 28.738 -0.077 0.000 1.256 315 Q HN 0.437 nan 8.270 nan 0.000 0.519 316 G N 0.519 109.286 108.800 -0.053 0.000 2.614 316 G HA2 0.095 4.064 3.960 0.014 0.000 0.239 316 G HA3 0.095 4.064 3.960 0.014 0.000 0.239 316 G C 0.897 175.753 174.900 -0.074 0.000 1.240 316 G CA -0.331 44.742 45.100 -0.046 0.000 0.842 316 G HN 0.809 nan 8.290 nan 0.000 0.584 317 I N -1.722 118.810 120.570 -0.063 0.000 2.657 317 I HA -0.131 4.047 4.170 0.014 0.000 0.261 317 I C 1.802 177.844 176.117 -0.125 0.000 1.212 317 I CA 1.437 62.678 61.300 -0.098 0.000 1.453 317 I CB -0.278 37.688 38.000 -0.056 0.000 1.092 317 I HN 0.580 nan 8.210 nan 0.000 0.452 318 E N 1.572 121.722 120.200 -0.082 0.000 2.047 318 E HA -0.138 4.220 4.350 0.014 0.000 0.191 318 E C 2.258 178.786 176.600 -0.120 0.000 0.987 318 E CA 1.199 57.553 56.400 -0.077 0.000 0.799 318 E CB -0.011 29.666 29.700 -0.039 0.000 0.752 318 E HN 0.607 nan 8.360 nan 0.000 0.449 319 R N 0.403 120.831 120.500 -0.121 0.000 2.175 319 R HA 0.228 4.577 4.340 0.014 0.000 0.202 319 R C 0.904 177.087 176.300 -0.196 0.000 1.018 319 R CA 0.186 56.206 56.100 -0.132 0.000 1.029 319 R CB 0.133 30.380 30.300 -0.089 0.000 0.959 319 R HN -0.026 nan 8.270 nan 0.000 0.480 320 A N 3.797 126.490 122.820 -0.212 0.000 2.586 320 A HA 0.064 4.392 4.320 0.014 0.000 0.231 320 A C -2.005 175.336 177.584 -0.405 0.000 1.055 320 A CA -0.593 51.286 52.037 -0.264 0.000 0.756 320 A CB -0.319 18.543 19.000 -0.231 0.000 0.988 320 A HN 0.043 nan 8.150 nan 0.000 0.509 321 P HA 0.340 nan 4.420 nan 0.000 0.276 321 P C -0.790 176.183 177.300 -0.545 0.000 1.244 321 P CA -0.182 62.589 63.100 -0.549 0.000 0.801 321 P CB 0.441 31.688 31.700 -0.755 0.000 1.006 322 F N 0.469 120.289 119.950 -0.216 0.000 2.399 322 F HA 0.561 5.097 4.527 0.015 0.000 0.342 322 F C 1.472 177.262 175.800 -0.017 0.000 1.106 322 F CA 1.142 59.077 58.000 -0.108 0.000 1.196 322 F CB 0.501 39.468 39.000 -0.055 0.000 1.163 322 F HN 0.648 nan 8.300 nan 0.000 0.547 323 G N 2.678 111.580 108.800 0.170 0.000 2.627 323 G HA2 0.315 4.284 3.960 0.014 0.000 0.680 323 G HA3 0.315 4.284 3.960 0.014 0.000 0.680 323 G C -1.611 173.294 174.900 0.009 0.000 1.341 323 G CA -0.691 44.475 45.100 0.110 0.000 0.835 323 G HN 1.002 nan 8.290 nan 0.000 0.643 324 I N -1.794 118.693 120.570 -0.139 0.000 2.994 324 I HA 0.839 5.018 4.170 0.014 0.000 0.306 324 I C 0.190 176.176 176.117 -0.218 0.000 1.195 324 I CA -1.201 59.985 61.300 -0.190 0.000 1.001 324 I CB 2.087 39.912 38.000 -0.291 0.000 1.244 324 I HN 0.519 nan 8.210 nan 0.000 0.437 325 T N 2.644 117.106 114.554 -0.154 0.000 2.898 325 T HA 0.459 4.817 4.350 0.014 0.000 0.301 325 T C 0.794 175.484 174.700 -0.017 0.000 1.049 325 T CA 0.345 62.368 62.100 -0.128 0.000 1.095 325 T CB 1.290 70.206 68.868 0.080 0.000 0.976 325 T HN 1.008 nan 8.240 nan 0.000 0.539 326 G N -0.435 108.406 108.800 0.068 0.000 2.578 326 G HA2 0.146 4.114 3.960 0.014 0.000 0.184 326 G HA3 0.146 4.114 3.960 0.014 0.000 0.184 326 G C 1.062 175.996 174.900 0.056 0.000 1.289 326 G CA -0.366 44.751 45.100 0.028 0.000 0.847 326 G HN 0.683 nan 8.290 nan 0.000 0.880 327 F N 1.801 121.715 119.950 -0.061 0.000 2.043 327 F HA -0.138 4.397 4.527 0.014 0.000 0.297 327 F C 2.553 178.289 175.800 -0.106 0.000 1.118 327 F CA 1.508 59.367 58.000 -0.235 0.000 1.202 327 F CB 0.168 38.879 39.000 -0.482 0.000 0.965 327 F HN 0.145 nan 8.300 nan 0.000 0.482 328 E N -1.185 118.985 120.200 -0.051 0.000 2.511 328 E HA -0.059 4.299 4.350 0.014 0.000 0.196 328 E C 1.265 177.721 176.600 -0.241 0.000 1.066 328 E CA 0.727 56.970 56.400 -0.263 0.000 0.871 328 E CB 0.032 29.343 29.700 -0.648 0.000 0.863 328 E HN 0.334 nan 8.360 nan 0.000 0.520 329 T N -0.358 114.094 114.554 -0.169 0.000 2.964 329 T HA 0.178 4.537 4.350 0.014 0.000 0.249 329 T C 1.776 176.352 174.700 -0.207 0.000 1.000 329 T CA 0.353 62.321 62.100 -0.220 0.000 0.992 329 T CB 0.263 69.009 68.868 -0.204 0.000 1.087 329 T HN 0.195 nan 8.240 nan 0.000 0.489 330 A N 1.964 124.760 122.820 -0.039 0.000 1.901 330 A HA -0.258 4.070 4.320 0.014 0.000 0.227 330 A C 1.801 179.379 177.584 -0.010 0.000 1.551 330 A CA 2.292 54.362 52.037 0.056 0.000 0.769 330 A CB -1.376 17.847 19.000 0.370 0.000 0.845 330 A HN 0.443 nan 8.150 nan 0.000 0.481 331 F N 1.609 121.487 119.950 -0.120 0.000 2.051 331 F HA -0.080 4.457 4.527 0.016 0.000 0.296 331 F C -0.111 175.571 175.800 -0.196 0.000 1.122 331 F CA 2.396 60.302 58.000 -0.157 0.000 1.201 331 F CB -0.790 38.081 39.000 -0.215 0.000 0.978 331 F HN 0.209 nan 8.300 nan 0.000 0.472 332 P HA -0.209 nan 4.420 nan 0.000 0.218 332 P C 2.192 179.315 177.300 -0.295 0.000 1.148 332 P CA 1.390 64.238 63.100 -0.420 0.000 0.822 332 P CB -0.317 30.628 31.700 -1.259 0.000 0.784 333 L N -0.833 120.203 121.223 -0.312 0.000 2.141 333 L HA -0.068 4.281 4.340 0.014 0.000 0.209 333 L C 2.341 179.112 176.870 -0.166 0.000 1.094 333 L CA 1.537 56.228 54.840 -0.248 0.000 0.763 333 L CB -0.932 40.852 42.059 -0.457 0.000 0.908 333 L HN -0.019 nan 8.230 nan 0.000 0.437 334 L N -2.112 118.984 121.223 -0.211 0.000 2.249 334 L HA -0.177 4.171 4.340 0.014 0.000 0.207 334 L C 2.403 179.143 176.870 -0.216 0.000 1.090 334 L CA 0.512 55.238 54.840 -0.190 0.000 0.802 334 L CB -0.546 41.387 42.059 -0.211 0.000 0.947 334 L HN 0.162 nan 8.230 nan 0.000 0.453 335 Y N 0.652 120.689 120.300 -0.438 0.000 2.293 335 Y HA -0.210 4.348 4.550 0.015 0.000 0.291 335 Y C 2.435 178.242 175.900 -0.155 0.000 1.137 335 Y CA 1.814 59.695 58.100 -0.365 0.000 1.202 335 Y CB 0.017 38.216 38.460 -0.435 0.000 0.990 335 Y HN 0.033 nan 8.280 nan 0.000 0.537 336 T N 0.077 114.546 114.554 -0.142 0.000 2.894 336 T HA -0.075 4.283 4.350 0.014 0.000 0.258 336 T C 1.411 176.060 174.700 -0.085 0.000 1.043 336 T CA 1.276 63.313 62.100 -0.105 0.000 1.141 336 T CB -0.135 68.761 68.868 0.047 0.000 0.873 336 T HN 0.395 nan 8.240 nan 0.000 0.449 337 N N 0.416 119.100 118.700 -0.026 0.000 2.373 337 N HA 0.156 4.904 4.740 0.014 0.000 0.181 337 N C 0.832 176.337 175.510 -0.008 0.000 1.082 337 N CA 0.408 53.473 53.050 0.026 0.000 0.885 337 N CB 0.394 38.967 38.487 0.144 0.000 0.977 337 N HN 0.196 nan 8.380 nan 0.000 0.462 338 L N -0.553 120.628 121.223 -0.071 0.000 2.614 338 L HA 0.168 4.517 4.340 0.014 0.000 0.185 338 L C 2.066 178.872 176.870 -0.107 0.000 1.098 338 L CA 0.550 55.353 54.840 -0.062 0.000 0.852 338 L CB -0.675 41.355 42.059 -0.048 0.000 1.213 338 L HN -0.239 nan 8.230 nan 0.000 0.491 339 V N -0.042 119.754 119.914 -0.197 0.000 2.229 339 V HA -0.244 3.885 4.120 0.014 0.000 0.243 339 V C 2.469 178.400 176.094 -0.271 0.000 1.042 339 V CA 1.712 63.869 62.300 -0.239 0.000 1.000 339 V CB -0.459 31.146 31.823 -0.364 0.000 0.637 339 V HN 0.312 nan 8.190 nan 0.000 0.446 340 K N 0.390 120.540 120.400 -0.417 0.000 2.211 340 K HA -0.193 4.135 4.320 0.014 0.000 0.204 340 K C 1.979 178.492 176.600 -0.145 0.000 1.047 340 K CA 1.363 57.474 56.287 -0.293 0.000 0.935 340 K CB -0.284 32.035 32.500 -0.303 0.000 0.728 340 K HN 0.267 nan 8.250 nan 0.000 0.452 341 K N -1.347 118.980 120.400 -0.120 0.000 2.432 341 K HA 0.056 4.384 4.320 0.014 0.000 0.196 341 K C 0.817 177.390 176.600 -0.044 0.000 1.038 341 K CA 0.935 57.186 56.287 -0.060 0.000 0.986 341 K CB 0.181 32.660 32.500 -0.035 0.000 0.782 341 K HN 0.288 nan 8.250 nan 0.000 0.485 342 G N 0.263 109.028 108.800 -0.057 0.000 2.176 342 G HA2 -0.281 3.688 3.960 0.014 0.000 0.253 342 G HA3 -0.281 3.688 3.960 0.014 0.000 0.253 342 G C 0.877 175.769 174.900 -0.015 0.000 0.979 342 G CA 0.495 45.575 45.100 -0.033 0.000 0.641 342 G HN 0.310 nan 8.290 nan 0.000 0.530 343 I N 0.725 121.288 120.570 -0.011 0.000 2.361 343 I HA 0.080 4.258 4.170 0.014 0.000 0.251 343 I C 1.649 177.778 176.117 0.019 0.000 1.133 343 I CA 1.926 63.231 61.300 0.009 0.000 1.413 343 I CB -0.281 37.728 38.000 0.015 0.000 1.073 343 I HN 0.602 nan 8.210 nan 0.000 0.424 344 I N -3.632 116.945 120.570 0.013 0.000 3.279 344 I HA 0.446 4.625 4.170 0.014 0.000 0.315 344 I C -0.198 175.924 176.117 0.008 0.000 1.225 344 I CA -0.902 60.419 61.300 0.036 0.000 0.947 344 I CB 2.026 40.084 38.000 0.097 0.000 1.293 344 I HN -0.196 nan 8.210 nan 0.000 0.468 345 T N -0.368 114.191 114.554 0.009 0.000 2.897 345 T HA 0.388 4.746 4.350 0.014 0.000 0.278 345 T C 0.632 175.339 174.700 0.012 0.000 0.981 345 T CA -0.643 61.457 62.100 -0.001 0.000 0.973 345 T CB 1.778 70.638 68.868 -0.013 0.000 1.092 345 T HN 0.718 nan 8.240 nan 0.000 0.543 346 L N 0.263 121.511 121.223 0.042 0.000 2.109 346 L HA 0.112 4.461 4.340 0.014 0.000 0.207 346 L C 2.619 179.508 176.870 0.032 0.000 1.086 346 L CA 1.777 56.672 54.840 0.093 0.000 0.760 346 L CB -1.038 41.113 42.059 0.153 0.000 0.910 346 L HN 0.959 nan 8.230 nan 0.000 0.437 347 E N -0.833 119.355 120.200 -0.020 0.000 2.058 347 E HA -0.301 4.057 4.350 0.014 0.000 0.194 347 E C 2.070 178.584 176.600 -0.143 0.000 0.997 347 E CA 1.813 58.167 56.400 -0.077 0.000 0.801 347 E CB -0.099 29.548 29.700 -0.088 0.000 0.746 347 E HN 0.685 nan 8.360 nan 0.000 0.450 348 Q N 0.061 119.757 119.800 -0.174 0.000 2.020 348 Q HA -0.182 4.166 4.340 0.014 0.000 0.202 348 Q C 2.410 178.209 176.000 -0.334 0.000 0.982 348 Q CA 1.334 56.906 55.803 -0.385 0.000 0.838 348 Q CB -0.221 28.376 28.738 -0.235 0.000 0.899 348 Q HN 0.267 nan 8.270 nan 0.000 0.423 349 L N 0.922 122.126 121.223 -0.031 0.000 2.043 349 L HA -0.199 4.150 4.340 0.014 0.000 0.212 349 L C 1.963 178.901 176.870 0.113 0.000 1.075 349 L CA 1.693 56.590 54.840 0.095 0.000 0.752 349 L CB -0.350 41.722 42.059 0.021 0.000 0.891 349 L HN 0.225 nan 8.230 nan 0.000 0.432 350 I N -1.083 119.532 120.570 0.076 0.000 2.315 350 I HA -0.284 3.894 4.170 0.014 0.000 0.248 350 I C 2.460 178.583 176.117 0.011 0.000 1.117 350 I CA 1.181 62.535 61.300 0.089 0.000 1.404 350 I CB -0.312 37.711 38.000 0.039 0.000 1.071 350 I HN 0.418 nan 8.210 nan 0.000 0.419 351 Q N 0.183 119.919 119.800 -0.107 0.000 2.119 351 Q HA -0.133 4.215 4.340 0.014 0.000 0.201 351 Q C 2.139 178.118 176.000 -0.036 0.000 0.972 351 Q CA 1.422 57.140 55.803 -0.142 0.000 0.847 351 Q CB -0.142 28.421 28.738 -0.291 0.000 0.903 351 Q HN 0.493 nan 8.270 nan 0.000 0.433 352 F N 0.036 120.013 119.950 0.046 0.000 2.451 352 F HA -0.087 4.450 4.527 0.016 0.000 0.299 352 F C 1.515 177.368 175.800 0.088 0.000 1.101 352 F CA 0.385 58.420 58.000 0.059 0.000 1.436 352 F CB 0.315 39.342 39.000 0.044 0.000 1.074 352 F HN 0.041 nan 8.300 nan 0.000 0.553 353 L N -0.838 120.534 121.223 0.249 0.000 2.858 353 L HA 0.147 4.496 4.340 0.014 0.000 0.251 353 L C 1.202 178.145 176.870 0.121 0.000 1.149 353 L CA 0.144 55.104 54.840 0.200 0.000 0.955 353 L CB 0.027 42.194 42.059 0.179 0.000 1.289 353 L HN 0.143 nan 8.230 nan 0.000 0.542 354 T N -4.215 110.396 114.554 0.095 0.000 3.025 354 T HA 0.027 4.386 4.350 0.014 0.000 0.142 354 T C 1.329 176.065 174.700 0.060 0.000 0.865 354 T CA 0.314 62.445 62.100 0.052 0.000 0.837 354 T CB -0.184 68.685 68.868 0.003 0.000 1.934 354 T HN 0.173 nan 8.240 nan 0.000 0.331 355 E N 1.899 122.115 120.200 0.027 0.000 2.097 355 E HA -0.223 4.136 4.350 0.014 0.000 0.196 355 E C 2.107 178.735 176.600 0.047 0.000 1.000 355 E CA 1.240 57.654 56.400 0.023 0.000 0.804 355 E CB -0.430 29.263 29.700 -0.012 0.000 0.740 355 E HN 0.494 nan 8.360 nan 0.000 0.454 356 K N 0.632 121.070 120.400 0.063 0.000 2.026 356 K HA -0.078 4.251 4.320 0.014 0.000 0.208 356 K C -0.390 176.286 176.600 0.126 0.000 1.048 356 K CA 1.680 58.024 56.287 0.094 0.000 0.929 356 K CB -0.840 31.756 32.500 0.160 0.000 0.713 356 K HN 0.182 nan 8.250 nan 0.000 0.439 357 P HA -0.156 nan 4.420 nan 0.000 0.215 357 P C 1.112 178.581 177.300 0.281 0.000 1.157 357 P CA 1.653 64.909 63.100 0.261 0.000 0.863 357 P CB 0.004 31.855 31.700 0.253 0.000 0.787 358 A N -0.047 122.886 122.820 0.189 0.000 1.883 358 A HA -0.236 4.093 4.320 0.014 0.000 0.217 358 A C 2.013 179.667 177.584 0.117 0.000 1.186 358 A CA 2.210 54.343 52.037 0.161 0.000 0.624 358 A CB -1.556 17.502 19.000 0.097 0.000 0.822 358 A HN 0.094 nan 8.150 nan 0.000 0.444 359 D N -0.851 119.587 120.400 0.062 0.000 2.178 359 D HA -0.068 4.581 4.640 0.014 0.000 0.201 359 D C 1.928 178.198 176.300 -0.049 0.000 0.980 359 D CA 1.666 55.670 54.000 0.008 0.000 0.842 359 D CB -0.453 40.343 40.800 -0.006 0.000 0.948 359 D HN 0.409 nan 8.370 nan 0.000 0.472 360 T N -0.418 114.087 114.554 -0.082 0.000 2.857 360 T HA -0.055 4.303 4.350 0.014 0.000 0.266 360 T C 1.200 175.639 174.700 -0.435 0.000 1.048 360 T CA 0.647 62.564 62.100 -0.305 0.000 1.139 360 T CB -0.101 68.511 68.868 -0.427 0.000 0.874 360 T HN 0.105 nan 8.240 nan 0.000 0.455 361 F N 0.465 120.419 119.950 0.007 0.000 2.695 361 F HA 0.427 4.962 4.527 0.014 0.000 0.303 361 F C 1.567 177.331 175.800 -0.061 0.000 1.091 361 F CA -0.501 57.464 58.000 -0.058 0.000 1.300 361 F CB 0.046 38.970 39.000 -0.127 0.000 1.071 361 F HN 0.197 nan 8.300 nan 0.000 0.578 362 G N 1.924 110.777 108.800 0.088 0.000 2.324 362 G HA2 -0.259 3.709 3.960 0.014 0.000 0.292 362 G HA3 -0.259 3.709 3.960 0.014 0.000 0.292 362 G C -0.373 174.573 174.900 0.077 0.000 1.079 362 G CA -0.160 44.972 45.100 0.053 0.000 1.026 362 G HN 0.297 nan 8.290 nan 0.000 0.506 363 L N -0.865 120.420 121.223 0.104 0.000 2.313 363 L HA 0.581 4.929 4.340 0.014 0.000 0.268 363 L C 1.318 178.223 176.870 0.060 0.000 1.010 363 L CA -1.248 53.650 54.840 0.096 0.000 0.814 363 L CB 1.178 43.321 42.059 0.139 0.000 1.304 363 L HN 0.012 nan 8.230 nan 0.000 0.441 364 E N 0.975 121.201 120.200 0.043 0.000 2.086 364 E HA 0.040 4.398 4.350 0.014 0.000 0.190 364 E C 0.796 177.410 176.600 0.024 0.000 0.975 364 E CA 0.520 56.937 56.400 0.027 0.000 0.813 364 E CB 0.139 29.851 29.700 0.019 0.000 0.768 364 E HN 0.713 nan 8.360 nan 0.000 0.457 365 A N -0.177 122.659 122.820 0.025 0.000 2.454 365 A HA 0.260 4.589 4.320 0.014 0.000 0.256 365 A C 1.395 178.991 177.584 0.020 0.000 1.132 365 A CA 1.201 53.248 52.037 0.017 0.000 0.810 365 A CB -0.408 18.600 19.000 0.014 0.000 1.083 365 A HN 0.393 nan 8.150 nan 0.000 0.516 366 G N -1.328 107.476 108.800 0.008 0.000 2.176 366 G HA2 -0.205 3.763 3.960 0.014 0.000 0.253 366 G HA3 -0.205 3.763 3.960 0.014 0.000 0.253 366 G C 0.222 175.119 174.900 -0.006 0.000 0.979 366 G CA 0.658 45.761 45.100 0.005 0.000 0.641 366 G HN 0.958 nan 8.290 nan 0.000 0.530 367 R N -0.911 119.587 120.500 -0.004 0.000 2.673 367 R HA 0.613 4.961 4.340 0.014 0.000 0.281 367 R C -0.316 175.990 176.300 0.010 0.000 0.991 367 R CA -0.931 55.168 56.100 -0.002 0.000 0.896 367 R CB 1.484 31.785 30.300 0.001 0.000 1.201 367 R HN 0.090 nan 8.270 nan 0.000 0.457 368 L N 4.004 125.247 121.223 0.034 0.000 2.449 368 L HA 0.328 4.677 4.340 0.014 0.000 0.255 368 L C -0.312 176.605 176.870 0.077 0.000 1.167 368 L CA -0.314 54.564 54.840 0.064 0.000 1.090 368 L CB -0.120 42.028 42.059 0.149 0.000 1.385 368 L HN 0.277 nan 8.230 nan 0.000 0.411 369 K N 1.504 121.928 120.400 0.041 0.000 2.203 369 K HA 0.336 4.664 4.320 0.014 0.000 0.251 369 K C -0.155 176.460 176.600 0.026 0.000 0.944 369 K CA -0.670 55.639 56.287 0.037 0.000 0.829 369 K CB 1.888 34.403 32.500 0.024 0.000 1.125 369 K HN 0.268 nan 8.250 nan 0.000 0.430 370 E N 0.930 121.145 120.200 0.025 0.000 1.833 370 E HA 0.159 4.517 4.350 0.014 0.000 0.258 370 E C 0.561 177.169 176.600 0.014 0.000 1.257 370 E CA 0.053 56.464 56.400 0.017 0.000 1.003 370 E CB -0.254 29.456 29.700 0.016 0.000 1.068 370 E HN 0.923 nan 8.360 nan 0.000 0.422 371 G N 2.853 111.661 108.800 0.013 0.000 3.509 371 G HA2 -0.138 3.830 3.960 0.014 0.000 0.220 371 G HA3 -0.138 3.830 3.960 0.014 0.000 0.220 371 G C 0.234 175.140 174.900 0.011 0.000 0.951 371 G CA -0.734 44.373 45.100 0.011 0.000 0.844 371 G HN 0.174 nan 8.290 nan 0.000 0.568 372 R N 1.707 122.213 120.500 0.011 0.000 2.490 372 R HA 0.531 4.879 4.340 0.014 0.000 0.278 372 R C 0.306 176.612 176.300 0.010 0.000 1.069 372 R CA -0.237 55.869 56.100 0.010 0.000 1.080 372 R CB -0.014 30.292 30.300 0.009 0.000 1.030 372 R HN 0.157 nan 8.270 nan 0.000 0.491 373 T N 1.547 116.106 114.554 0.009 0.000 2.939 373 T HA 0.001 4.359 4.350 0.014 0.000 0.319 373 T C 0.696 175.403 174.700 0.011 0.000 1.082 373 T CA 0.309 62.416 62.100 0.011 0.000 1.133 373 T CB 0.386 69.258 68.868 0.008 0.000 1.019 373 T HN 0.572 nan 8.240 nan 0.000 0.548 374 A N 2.808 125.641 122.820 0.022 0.000 3.046 374 A HA 0.215 4.544 4.320 0.014 0.000 0.259 374 A C -0.001 177.589 177.584 0.010 0.000 1.843 374 A CA -0.431 51.622 52.037 0.027 0.000 1.451 374 A CB -0.649 18.394 19.000 0.071 0.000 1.025 374 A HN 0.668 nan 8.150 nan 0.000 0.625 375 D N 1.300 121.692 120.400 -0.014 0.000 2.456 375 D HA 0.542 5.190 4.640 0.014 0.000 0.219 375 D C 0.068 176.327 176.300 -0.068 0.000 1.126 375 D CA 0.421 54.403 54.000 -0.031 0.000 0.890 375 D CB 0.432 41.216 40.800 -0.027 0.000 1.025 375 D HN 0.495 nan 8.370 nan 0.000 0.511 376 I N -0.069 120.445 120.570 -0.094 0.000 3.239 376 I HA 0.599 4.777 4.170 0.014 0.000 0.314 376 I C -0.176 175.835 176.117 -0.177 0.000 1.126 376 I CA -0.931 60.268 61.300 -0.167 0.000 0.973 376 I CB 2.612 40.449 38.000 -0.272 0.000 1.252 376 I HN -0.074 nan 8.210 nan 0.000 0.463 377 T N 3.402 117.819 114.554 -0.229 0.000 3.295 377 T HA 0.437 4.795 4.350 0.014 0.000 0.331 377 T C -0.889 173.669 174.700 -0.237 0.000 1.142 377 T CA -0.396 61.581 62.100 -0.206 0.000 1.078 377 T CB 1.542 70.270 68.868 -0.233 0.000 1.150 377 T HN 0.210 nan 8.240 nan 0.000 0.465 378 I N 3.918 124.382 120.570 -0.177 0.000 2.353 378 I HA 0.515 4.693 4.170 0.014 0.000 0.293 378 I C 0.013 176.061 176.117 -0.116 0.000 0.992 378 I CA -0.836 60.373 61.300 -0.151 0.000 1.268 378 I CB 0.893 38.845 38.000 -0.080 0.000 1.387 378 I HN 0.613 nan 8.210 nan 0.000 0.478 379 I N 4.434 124.917 120.570 -0.145 0.000 2.465 379 I HA 0.272 4.450 4.170 0.014 0.000 0.291 379 I C -0.108 175.973 176.117 -0.060 0.000 1.014 379 I CA -0.724 60.494 61.300 -0.137 0.000 1.093 379 I CB 2.477 40.281 38.000 -0.326 0.000 1.267 379 I HN 0.454 nan 8.210 nan 0.000 0.431 380 D N 6.823 127.237 120.400 0.023 0.000 2.347 380 D HA 0.246 4.894 4.640 0.014 0.000 0.235 380 D C 0.429 176.763 176.300 0.057 0.000 1.149 380 D CA -0.137 53.898 54.000 0.058 0.000 0.850 380 D CB 1.367 42.234 40.800 0.112 0.000 1.061 380 D HN 0.515 nan 8.370 nan 0.000 0.487 381 L N 2.762 123.982 121.223 -0.005 0.000 2.592 381 L HA 0.090 4.438 4.340 0.014 0.000 0.227 381 L C 1.744 178.697 176.870 0.138 0.000 1.127 381 L CA 0.042 54.849 54.840 -0.054 0.000 0.884 381 L CB 0.265 42.222 42.059 -0.170 0.000 1.065 381 L HN 0.284 nan 8.230 nan 0.000 0.457 382 E N -0.328 119.952 120.200 0.133 0.000 2.134 382 E HA 0.007 4.366 4.350 0.014 0.000 0.194 382 E C 0.689 177.385 176.600 0.160 0.000 0.937 382 E CA 0.112 56.599 56.400 0.146 0.000 0.874 382 E CB 0.032 29.793 29.700 0.102 0.000 0.853 382 E HN 0.125 nan 8.360 nan 0.000 0.471 383 Q N 2.240 122.126 119.800 0.144 0.000 2.269 383 Q HA -0.057 4.291 4.340 0.014 0.000 0.300 383 Q C -0.357 175.761 176.000 0.198 0.000 1.070 383 Q CA 0.582 56.464 55.803 0.133 0.000 0.957 383 Q CB 0.307 29.102 28.738 0.094 0.000 1.131 383 Q HN 0.029 nan 8.270 nan 0.000 0.377 384 E N 2.854 123.152 120.200 0.164 0.000 2.318 384 E HA 0.360 4.719 4.350 0.014 0.000 0.265 384 E C -1.002 175.689 176.600 0.151 0.000 1.069 384 E CA -0.384 56.145 56.400 0.215 0.000 0.893 384 E CB 0.778 30.578 29.700 0.167 0.000 1.076 384 E HN 0.637 nan 8.360 nan 0.000 0.414 385 E N 2.080 122.420 120.200 0.234 0.000 2.478 385 E HA 0.099 4.458 4.350 0.014 0.000 0.293 385 E C -1.535 175.212 176.600 0.245 0.000 1.011 385 E CA -0.485 55.944 56.400 0.048 0.000 0.834 385 E CB 1.157 30.577 29.700 -0.467 0.000 1.226 385 E HN 0.486 nan 8.360 nan 0.000 0.419 386 E N 3.332 123.627 120.200 0.158 0.000 2.313 386 E HA 0.259 4.617 4.350 0.014 0.000 0.276 386 E C -0.144 176.644 176.600 0.314 0.000 1.031 386 E CA -0.368 56.193 56.400 0.268 0.000 0.857 386 E CB 1.100 30.910 29.700 0.184 0.000 1.040 386 E HN 0.377 nan 8.360 nan 0.000 0.408 387 I N 2.753 123.622 120.570 0.499 0.000 2.452 387 I HA -0.019 4.160 4.170 0.014 0.000 0.287 387 I C 0.018 176.344 176.117 0.348 0.000 1.079 387 I CA 0.330 61.981 61.300 0.586 0.000 1.387 387 I CB 0.275 38.627 38.000 0.587 0.000 1.404 387 I HN 0.431 nan 8.210 nan 0.000 0.522 388 D N 9.398 129.975 120.400 0.295 0.000 2.420 388 D HA 0.269 4.918 4.640 0.014 0.000 0.255 388 D C -1.561 174.556 176.300 -0.305 0.000 1.185 388 D CA -2.110 51.915 54.000 0.042 0.000 0.904 388 D CB 1.576 42.407 40.800 0.052 0.000 1.102 388 D HN 0.149 nan 8.370 nan 0.000 0.534 389 P HA -0.188 nan 4.420 nan 0.000 0.219 389 P C 1.019 177.898 177.300 -0.701 0.000 1.144 389 P CA 1.037 63.208 63.100 -1.548 0.000 0.806 389 P CB 0.169 31.376 31.700 -0.822 0.000 0.771 390 T N -1.467 112.903 114.554 -0.308 0.000 3.007 390 T HA -0.067 4.291 4.350 0.014 0.000 0.270 390 T C 1.595 176.291 174.700 -0.008 0.000 1.107 390 T CA 1.666 63.699 62.100 -0.111 0.000 1.118 390 T CB -0.638 68.196 68.868 -0.056 0.000 0.889 390 T HN 0.204 nan 8.240 nan 0.000 0.506 391 T N 1.414 116.000 114.554 0.053 0.000 3.176 391 T HA 0.324 4.683 4.350 0.014 0.000 0.263 391 T C -0.350 174.590 174.700 0.401 0.000 1.021 391 T CA -0.538 61.680 62.100 0.197 0.000 0.905 391 T CB -0.433 68.542 68.868 0.178 0.000 1.057 391 T HN -0.026 nan 8.240 nan 0.000 0.558 392 F N 1.105 121.100 119.950 0.076 0.000 2.389 392 F HA 0.423 4.958 4.527 0.013 0.000 0.337 392 F C 1.236 177.075 175.800 0.066 0.000 1.112 392 F CA -1.596 56.449 58.000 0.076 0.000 1.192 392 F CB 0.783 39.829 39.000 0.077 0.000 1.185 392 F HN -0.002 nan 8.300 nan 0.000 0.552 393 L N 0.611 121.951 121.223 0.194 0.000 2.375 393 L HA 0.033 4.381 4.340 0.014 0.000 0.215 393 L C 1.194 178.136 176.870 0.120 0.000 1.108 393 L CA 0.359 55.273 54.840 0.124 0.000 0.830 393 L CB -0.189 41.896 42.059 0.043 0.000 0.959 393 L HN 0.535 nan 8.230 nan 0.000 0.457 394 S N -0.036 115.756 115.700 0.154 0.000 2.576 394 S HA 0.058 4.536 4.470 0.014 0.000 0.276 394 S C 1.163 175.859 174.600 0.160 0.000 1.339 394 S CA -0.376 57.927 58.200 0.172 0.000 1.039 394 S CB 1.075 64.426 63.200 0.252 0.000 0.902 394 S HN 0.143 nan 8.310 nan 0.000 0.516 395 K N 2.701 123.164 120.400 0.104 0.000 2.211 395 K HA 0.013 4.342 4.320 0.014 0.000 0.203 395 K C 1.116 177.748 176.600 0.054 0.000 1.050 395 K CA 0.792 57.118 56.287 0.066 0.000 0.945 395 K CB -0.376 32.140 32.500 0.028 0.000 0.732 395 K HN 0.703 nan 8.250 nan 0.000 0.451 396 G N 1.397 110.227 108.800 0.049 0.000 2.396 396 G HA2 0.039 4.007 3.960 0.014 0.000 0.292 396 G HA3 0.039 4.007 3.960 0.014 0.000 0.292 396 G C 0.024 174.989 174.900 0.109 0.000 1.106 396 G CA -0.130 44.974 45.100 0.006 0.000 1.055 396 G HN 0.040 nan 8.290 nan 0.000 0.424 397 K N 1.221 121.654 120.400 0.056 0.000 2.373 397 K HA 0.062 4.390 4.320 0.014 0.000 0.202 397 K C 0.941 177.521 176.600 -0.033 0.000 1.025 397 K CA -0.308 55.988 56.287 0.016 0.000 1.115 397 K CB 0.393 32.846 32.500 -0.079 0.000 0.858 397 K HN 0.619 nan 8.250 nan 0.000 0.525 398 N N 1.070 119.757 118.700 -0.021 0.000 2.498 398 N HA -0.034 4.715 4.740 0.014 0.000 0.277 398 N C -0.739 174.719 175.510 -0.087 0.000 1.208 398 N CA 0.239 53.252 53.050 -0.063 0.000 1.029 398 N CB 0.564 39.025 38.487 -0.043 0.000 1.403 398 N HN -0.162 nan 8.380 nan 0.000 0.500 399 T N 0.732 115.223 114.554 -0.106 0.000 2.900 399 T HA 0.452 4.811 4.350 0.014 0.000 0.295 399 T C -2.321 172.180 174.700 -0.332 0.000 1.044 399 T CA -1.602 60.426 62.100 -0.120 0.000 0.995 399 T CB 2.074 71.016 68.868 0.124 0.000 1.072 399 T HN 0.238 nan 8.240 nan 0.000 0.473 400 P HA 0.282 nan 4.420 nan 0.000 0.267 400 P C 0.130 176.800 177.300 -1.050 0.000 1.289 400 P CA -0.011 62.396 63.100 -1.154 0.000 0.866 400 P CB 0.009 30.442 31.700 -2.112 0.000 1.309 401 F N 0.475 120.077 119.950 -0.579 0.000 2.730 401 F HA 0.429 4.963 4.527 0.012 0.000 0.295 401 F C 1.248 176.863 175.800 -0.308 0.000 1.143 401 F CA -0.928 56.530 58.000 -0.903 0.000 1.367 401 F CB -0.471 37.966 39.000 -0.939 0.000 0.970 401 F HN -0.136 nan 8.300 nan 0.000 0.514 402 A N 0.412 123.245 122.820 0.022 0.000 2.524 402 A HA 0.450 4.778 4.320 0.014 0.000 0.250 402 A C 1.516 179.284 177.584 0.306 0.000 1.078 402 A CA 0.791 52.912 52.037 0.139 0.000 0.761 402 A CB -0.523 18.502 19.000 0.042 0.000 1.012 402 A HN 0.995 nan 8.150 nan 0.000 0.500 403 G N 1.195 110.188 108.800 0.321 0.000 2.217 403 G HA2 -0.225 3.743 3.960 0.014 0.000 0.246 403 G HA3 -0.225 3.743 3.960 0.014 0.000 0.246 403 G C -0.060 175.107 174.900 0.445 0.000 0.990 403 G CA 0.135 45.435 45.100 0.333 0.000 0.627 403 G HN 0.777 nan 8.290 nan 0.000 0.522 404 W N 2.304 123.734 121.300 0.216 0.000 2.469 404 W HA 0.575 5.242 4.660 0.011 0.000 0.321 404 W C 0.910 177.574 176.519 0.242 0.000 1.415 404 W CA -0.479 57.001 57.345 0.225 0.000 1.308 404 W CB 0.373 29.998 29.460 0.275 0.000 1.368 404 W HN 0.148 nan 8.180 nan 0.000 0.546 405 K N 3.530 124.134 120.400 0.339 0.000 2.339 405 K HA 0.365 4.693 4.320 0.014 0.000 0.286 405 K C -0.536 176.262 176.600 0.330 0.000 1.050 405 K CA 0.019 56.488 56.287 0.303 0.000 0.956 405 K CB 0.245 32.855 32.500 0.184 0.000 0.990 405 K HN 0.486 nan 8.250 nan 0.000 0.475 406 C N 2.059 121.622 119.300 0.440 0.000 3.259 406 C HA 0.499 4.967 4.460 0.014 0.000 0.328 406 C C -0.744 174.547 174.990 0.502 0.000 1.425 406 C CA -0.940 58.304 59.018 0.378 0.000 1.465 406 C CB 2.080 29.947 27.740 0.211 0.000 1.890 406 C HN 0.790 nan 8.230 nan 0.000 0.450 407 Q N -0.714 119.295 119.800 0.348 0.000 2.668 407 Q HA 0.569 4.918 4.340 0.014 0.000 0.298 407 Q C -0.056 176.093 176.000 0.249 0.000 1.071 407 Q CA -0.136 55.918 55.803 0.419 0.000 0.789 407 Q CB 1.795 30.788 28.738 0.424 0.000 1.497 407 Q HN 1.385 nan 8.270 nan 0.000 0.460 408 G N 0.780 109.693 108.800 0.188 0.000 2.368 408 G HA2 -0.209 3.759 3.960 0.014 0.000 0.290 408 G HA3 -0.209 3.759 3.960 0.014 0.000 0.290 408 G C -1.355 173.572 174.900 0.046 0.000 1.098 408 G CA -0.166 44.922 45.100 -0.020 0.000 1.073 408 G HN 0.330 nan 8.290 nan 0.000 0.511 409 W N -0.171 121.180 121.300 0.086 0.000 2.478 409 W HA 0.573 5.243 4.660 0.016 0.000 0.318 409 W C -2.037 174.491 176.519 0.015 0.000 1.062 409 W CA -2.723 54.669 57.345 0.077 0.000 1.210 409 W CB 1.438 30.959 29.460 0.102 0.000 1.325 409 W HN 0.093 nan 8.180 nan 0.000 0.496 410 P HA -0.010 nan 4.420 nan 0.000 0.276 410 P C 0.632 178.139 177.300 0.345 0.000 1.235 410 P CA 0.069 63.225 63.100 0.094 0.000 0.772 410 P CB 0.974 32.645 31.700 -0.047 0.000 0.871 411 V N 0.969 121.036 119.914 0.254 0.000 3.431 411 V HA 0.366 4.495 4.120 0.014 0.000 0.253 411 V C 0.513 176.672 176.094 0.107 0.000 1.184 411 V CA 0.663 63.098 62.300 0.226 0.000 1.104 411 V CB -0.440 31.428 31.823 0.075 0.000 0.799 411 V HN 0.443 nan 8.190 nan 0.000 0.462 412 M N 0.632 120.328 119.600 0.160 0.000 2.413 412 M HA 0.608 5.096 4.480 0.014 0.000 0.287 412 M C -1.740 174.640 176.300 0.133 0.000 1.186 412 M CA 0.029 55.384 55.300 0.092 0.000 0.927 412 M CB 2.465 35.062 32.600 -0.005 0.000 1.715 412 M HN 0.117 nan 8.290 nan 0.000 0.478 413 T N 4.430 119.085 114.554 0.169 0.000 2.886 413 T HA 0.698 5.056 4.350 0.014 0.000 0.292 413 T C -1.164 173.572 174.700 0.059 0.000 1.012 413 T CA -0.447 61.705 62.100 0.087 0.000 0.982 413 T CB 1.440 70.377 68.868 0.115 0.000 1.018 413 T HN 0.457 nan 8.240 nan 0.000 0.451 414 I N 2.629 123.205 120.570 0.010 0.000 2.418 414 I HA 0.435 4.613 4.170 0.014 0.000 0.287 414 I C -0.480 175.650 176.117 0.021 0.000 1.008 414 I CA -0.724 60.597 61.300 0.035 0.000 1.104 414 I CB 1.913 39.946 38.000 0.054 0.000 1.264 414 I HN 0.335 nan 8.210 nan 0.000 0.438 415 V N 5.619 125.556 119.914 0.037 0.000 2.334 415 V HA 0.540 4.668 4.120 0.014 0.000 0.281 415 V C 0.907 177.021 176.094 0.034 0.000 1.016 415 V CA -0.562 61.752 62.300 0.023 0.000 0.832 415 V CB 0.820 32.656 31.823 0.021 0.000 0.999 415 V HN 1.026 nan 8.190 nan 0.000 0.439 416 G N 4.080 112.897 108.800 0.028 0.000 2.366 416 G HA2 0.045 4.014 3.960 0.014 0.000 0.299 416 G HA3 0.045 4.014 3.960 0.014 0.000 0.299 416 G C 1.215 176.148 174.900 0.055 0.000 1.020 416 G CA 0.794 45.914 45.100 0.033 0.000 1.026 416 G HN 2.132 nan 8.290 nan 0.000 0.512 417 G N -0.807 108.047 108.800 0.089 0.000 2.347 417 G HA2 -0.311 3.657 3.960 0.014 0.000 0.247 417 G HA3 -0.311 3.657 3.960 0.014 0.000 0.247 417 G C 0.601 175.618 174.900 0.195 0.000 1.037 417 G CA 1.443 46.630 45.100 0.145 0.000 0.622 417 G HN 1.591 nan 8.290 nan 0.000 0.521 418 K N 1.001 121.476 120.400 0.126 0.000 2.172 418 K HA 0.622 4.950 4.320 0.014 0.000 0.276 418 K C 0.353 177.021 176.600 0.114 0.000 1.013 418 K CA -0.929 55.433 56.287 0.124 0.000 0.913 418 K CB 0.433 32.967 32.500 0.057 0.000 1.055 418 K HN 0.225 nan 8.250 nan 0.000 0.461 419 I N 4.464 125.103 120.570 0.115 0.000 2.436 419 I HA 0.016 4.194 4.170 0.014 0.000 0.289 419 I C 0.961 177.108 176.117 0.050 0.000 1.083 419 I CA -0.085 61.251 61.300 0.060 0.000 1.372 419 I CB 1.328 39.333 38.000 0.009 0.000 1.408 419 I HN 0.838 nan 8.210 nan 0.000 0.516 420 A N 6.606 129.473 122.820 0.078 0.000 2.044 420 A HA 0.047 4.375 4.320 0.014 0.000 0.213 420 A C 0.166 177.880 177.584 0.218 0.000 1.169 420 A CA 0.353 52.452 52.037 0.104 0.000 0.724 420 A CB 0.184 19.247 19.000 0.105 0.000 0.840 420 A HN 0.798 nan 8.150 nan 0.000 0.463 421 W N -1.197 120.096 121.300 -0.012 0.000 3.571 421 W HA 0.543 5.212 4.660 0.015 0.000 0.294 421 W C -1.421 175.090 176.519 -0.014 0.000 1.257 421 W CA -0.313 57.030 57.345 -0.004 0.000 1.206 421 W CB 0.742 30.203 29.460 0.000 0.000 1.325 421 W HN 0.091 nan 8.180 nan 0.000 0.546 422 Q N 3.608 122.737 119.800 -1.119 0.000 2.389 422 Q HA 0.230 4.578 4.340 0.014 0.000 0.277 422 Q C 0.679 175.681 176.000 -1.663 0.000 1.082 422 Q CA -0.668 54.494 55.803 -1.068 0.000 0.810 422 Q CB 2.421 30.851 28.738 -0.514 0.000 1.374 422 Q HN 0.461 nan 8.270 nan 0.000 0.422 423 K N 1.569 121.268 120.400 -1.167 0.000 2.127 423 K HA -0.264 4.064 4.320 0.014 0.000 0.208 423 K C 0.464 176.828 176.600 -0.394 0.000 1.047 423 K CA 2.410 58.291 56.287 -0.677 0.000 0.927 423 K CB 0.052 32.412 32.500 -0.233 0.000 0.716 423 K HN 0.758 nan 8.250 nan 0.000 0.450 424 E N -2.064 117.925 120.200 -0.351 0.000 4.047 424 E HA -0.139 4.219 4.350 0.014 0.000 0.340 424 E C -1.304 175.225 176.600 -0.119 0.000 0.720 424 E CA 1.139 57.416 56.400 -0.206 0.000 1.320 424 E CB -1.811 27.794 29.700 -0.158 0.000 1.685 424 E HN 0.194 nan 8.360 nan 0.000 0.416 425 S N -0.958 114.675 115.700 -0.111 0.000 2.317 425 S HA 0.656 5.135 4.470 0.014 0.000 0.208 425 S C -0.210 174.354 174.600 -0.060 0.000 0.849 425 S CA -0.425 57.734 58.200 -0.069 0.000 1.042 425 S CB 0.764 63.937 63.200 -0.045 0.000 1.316 425 S HN 0.643 nan 8.310 nan 0.000 0.386 426 A N 0.000 122.785 122.820 -0.059 0.000 2.254 426 A HA 0.000 4.328 4.320 0.014 0.000 0.244 426 A CA 0.000 52.011 52.037 -0.044 0.000 0.836 426 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 426 A HN 0.000 nan 8.150 nan 0.000 0.486