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 1qrp_1_E DATA FIRST_RESID 1 DATA SEQUENCE VDEQPLENYL DMEYFGTIGI GTPAQDFTVV FDTGSSNLWV PSVYcSSLAc DATA SEQUENCE TNHNRFNPED SSTYQSTSET VSITYGTGSM TGILGYDTVQ VGGISDTNQI DATA SEQUENCE FGLSETEPGS FLYYAPFDGI LGLAYPSISS SGATPVFDNI WNQGLVSQDL DATA SEQUENCE FSVYLSADDQ SGSVVIFGGI DSSYYTGSLN WVPVTVEGYW QITVDSITMN DATA SEQUENCE GEAIAcAEGc QAIVDTGTSL LTGPTSPIAN IQSDIGASEN SDGDMVVScS DATA SEQUENCE AISSLPDIVF TINGVQYPVP PSAYILQSEG ScISGFQGMN LPTESGELWI DATA SEQUENCE LGDVFIRQYF TVFDRANNQV GLAPVA 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.175 176.094 0.135 0.000 1.182 1 V CA 0.000 62.370 62.300 0.116 0.000 1.235 1 V CB 0.000 31.882 31.823 0.098 0.000 1.184 2 D N 3.431 123.932 120.400 0.169 0.000 2.662 2 D HA 0.195 4.844 4.640 0.015 0.000 0.228 2 D C 0.201 176.641 176.300 0.235 0.000 1.093 2 D CA 0.389 54.510 54.000 0.202 0.000 1.075 2 D CB -0.010 40.937 40.800 0.245 0.000 1.122 2 D HN 0.647 nan 8.370 nan 0.000 0.475 3 E N 0.645 120.949 120.200 0.172 0.000 2.277 3 E HA 0.249 4.608 4.350 0.015 0.000 0.274 3 E C -0.049 176.623 176.600 0.120 0.000 1.022 3 E CA -0.668 55.816 56.400 0.140 0.000 0.853 3 E CB 1.230 31.000 29.700 0.118 0.000 1.086 3 E HN -0.003 nan 8.360 nan 0.000 0.397 4 Q N 3.407 123.243 119.800 0.060 0.000 2.347 4 Q HA 0.257 4.606 4.340 0.015 0.000 0.265 4 Q C -2.600 173.336 176.000 -0.105 0.000 1.024 4 Q CA -2.324 53.474 55.803 -0.007 0.000 0.731 4 Q CB 1.287 30.021 28.738 -0.008 0.000 1.245 4 Q HN 0.145 nan 8.270 nan 0.000 0.472 5 P HA 0.145 nan 4.420 nan 0.000 0.276 5 P C -0.891 176.356 177.300 -0.089 0.000 1.230 5 P CA -0.020 63.051 63.100 -0.048 0.000 0.776 5 P CB 0.954 32.657 31.700 0.005 0.000 0.888 6 L N 1.916 123.075 121.223 -0.108 0.000 2.329 6 L HA 0.432 4.781 4.340 0.015 0.000 0.279 6 L C 0.850 177.651 176.870 -0.114 0.000 1.014 6 L CA -0.814 53.956 54.840 -0.117 0.000 0.814 6 L CB 1.753 43.742 42.059 -0.117 0.000 1.257 6 L HN 0.354 nan 8.230 nan 0.000 0.424 7 E N 2.592 122.646 120.200 -0.244 0.000 2.259 7 E HA 0.060 4.419 4.350 0.015 0.000 0.281 7 E C -0.714 175.560 176.600 -0.545 0.000 1.027 7 E CA -0.522 55.651 56.400 -0.378 0.000 0.838 7 E CB 0.954 30.368 29.700 -0.476 0.000 1.066 7 E HN 0.405 nan 8.360 nan 0.000 0.401 8 N N 4.377 122.851 118.700 -0.375 0.000 2.420 8 N HA -0.001 4.747 4.740 0.015 0.000 0.249 8 N C -1.798 173.485 175.510 -0.379 0.000 1.033 8 N CA -0.117 52.603 53.050 -0.549 0.000 0.944 8 N CB 0.311 38.598 38.487 -0.333 0.000 1.113 8 N HN 0.474 nan 8.380 nan 0.000 0.502 9 Y N 6.191 126.188 120.300 -0.506 0.000 2.717 9 Y HA 0.304 4.863 4.550 0.014 0.000 0.329 9 Y C 0.637 176.444 175.900 -0.155 0.000 1.017 9 Y CA -0.476 57.514 58.100 -0.183 0.000 1.275 9 Y CB -0.018 38.511 38.460 0.114 0.000 1.109 9 Y HN 0.574 nan 8.280 nan 0.000 0.511 10 L N 5.188 126.158 121.223 -0.422 0.000 4.040 10 L HA -0.389 3.960 4.340 0.015 0.000 0.410 10 L C -0.075 176.687 176.870 -0.181 0.000 1.187 10 L CA 0.836 55.471 54.840 -0.342 0.000 0.956 10 L CB -1.474 40.312 42.059 -0.455 0.000 2.022 10 L HN 0.695 nan 8.230 nan 0.000 0.897 11 D N -2.198 118.080 120.400 -0.204 0.000 3.039 11 D HA -0.233 4.416 4.640 0.015 0.000 0.222 11 D C 1.060 177.351 176.300 -0.015 0.000 1.179 11 D CA 1.668 55.603 54.000 -0.109 0.000 0.880 11 D CB -0.303 40.486 40.800 -0.018 0.000 1.115 11 D HN 0.414 nan 8.370 nan 0.000 0.416 12 M N -0.745 118.838 119.600 -0.029 0.000 2.638 12 M HA 0.251 4.739 4.480 0.015 0.000 0.256 12 M C 0.322 176.733 176.300 0.185 0.000 1.282 12 M CA 0.978 56.351 55.300 0.122 0.000 1.155 12 M CB 0.244 32.957 32.600 0.189 0.000 1.345 12 M HN -0.044 nan 8.290 nan 0.000 0.523 13 E N -0.832 119.426 120.200 0.097 0.000 2.343 13 E HA 0.500 4.859 4.350 0.015 0.000 0.278 13 E C -1.753 174.805 176.600 -0.071 0.000 0.910 13 E CA -0.453 56.077 56.400 0.217 0.000 0.757 13 E CB 2.609 32.587 29.700 0.463 0.000 1.218 13 E HN 0.004 nan 8.360 nan 0.000 0.435 14 Y N 1.532 121.890 120.300 0.098 0.000 2.373 14 Y HA 0.545 5.103 4.550 0.015 0.000 0.336 14 Y C -0.748 175.179 175.900 0.046 0.000 0.979 14 Y CA -1.014 57.033 58.100 -0.087 0.000 1.080 14 Y CB 1.121 39.517 38.460 -0.107 0.000 1.190 14 Y HN 0.442 nan 8.280 nan 0.000 0.446 15 F N -0.326 119.732 119.950 0.180 0.000 2.645 15 F HA 1.019 5.556 4.527 0.016 0.000 0.310 15 F C -0.389 175.522 175.800 0.185 0.000 1.102 15 F CA -1.594 56.517 58.000 0.185 0.000 0.952 15 F CB 1.480 40.557 39.000 0.130 0.000 1.326 15 F HN 0.586 nan 8.300 nan 0.000 0.456 16 G N -0.203 108.915 108.800 0.530 0.000 2.642 16 G HA2 0.560 4.529 3.960 0.015 0.000 0.293 16 G HA3 0.560 4.529 3.960 0.015 0.000 0.293 16 G C -1.731 173.422 174.900 0.421 0.000 1.341 16 G CA -1.062 44.256 45.100 0.364 0.000 0.916 16 G HN 0.725 nan 8.290 nan 0.000 0.474 17 T N 1.006 115.728 114.554 0.280 0.000 2.817 17 T HA 0.497 4.856 4.350 0.015 0.000 0.293 17 T C 0.396 175.225 174.700 0.215 0.000 0.964 17 T CA 0.146 62.374 62.100 0.215 0.000 1.085 17 T CB 0.484 69.435 68.868 0.138 0.000 0.921 17 T HN 0.604 nan 8.240 nan 0.000 0.502 18 I N -0.481 120.200 120.570 0.185 0.000 2.740 18 I HA 0.916 5.095 4.170 0.015 0.000 0.303 18 I C 0.129 176.321 176.117 0.126 0.000 1.044 18 I CA -1.339 60.045 61.300 0.139 0.000 1.064 18 I CB 2.104 40.151 38.000 0.077 0.000 1.249 18 I HN 0.630 nan 8.210 nan 0.000 0.433 19 G N 5.142 113.992 108.800 0.084 0.000 2.372 19 G HA2 0.718 4.686 3.960 0.015 0.000 0.323 19 G HA3 0.718 4.686 3.960 0.015 0.000 0.323 19 G C -0.901 174.040 174.900 0.068 0.000 1.152 19 G CA -0.689 44.465 45.100 0.090 0.000 0.906 19 G HN 0.606 nan 8.290 nan 0.000 0.460 20 I N 1.690 122.348 120.570 0.147 0.000 2.465 20 I HA 0.702 4.881 4.170 0.015 0.000 0.291 20 I C 0.608 176.875 176.117 0.249 0.000 1.014 20 I CA -0.335 60.976 61.300 0.018 0.000 1.093 20 I CB 1.853 39.639 38.000 -0.356 0.000 1.267 20 I HN 0.978 nan 8.210 nan 0.000 0.431 21 G N 3.856 112.776 108.800 0.201 0.000 2.661 21 G HA2 -0.101 3.867 3.960 0.015 0.000 0.685 21 G HA3 -0.101 3.867 3.960 0.015 0.000 0.685 21 G C -0.717 174.302 174.900 0.199 0.000 1.298 21 G CA -0.951 44.342 45.100 0.321 0.000 0.855 21 G HN 0.559 nan 8.290 nan 0.000 0.560 22 T N 3.550 118.216 114.554 0.185 0.000 2.833 22 T HA 0.665 5.024 4.350 0.015 0.000 0.297 22 T C -2.065 172.692 174.700 0.096 0.000 1.015 22 T CA -0.527 61.644 62.100 0.119 0.000 0.963 22 T CB 2.263 71.193 68.868 0.104 0.000 0.955 22 T HN 0.666 nan 8.240 nan 0.000 0.449 23 P HA 0.404 nan 4.420 nan 0.000 0.274 23 P C -0.562 176.789 177.300 0.084 0.000 1.256 23 P CA -0.631 62.507 63.100 0.063 0.000 0.795 23 P CB 0.614 32.336 31.700 0.037 0.000 1.038 24 A N 1.604 124.468 122.820 0.074 0.000 2.492 24 A HA 0.093 4.422 4.320 0.015 0.000 0.254 24 A C 0.316 177.941 177.584 0.068 0.000 1.091 24 A CA -0.010 52.081 52.037 0.090 0.000 0.768 24 A CB -0.637 18.401 19.000 0.063 0.000 1.028 24 A HN 0.482 nan 8.150 nan 0.000 0.498 25 Q N 1.985 121.865 119.800 0.133 0.000 2.278 25 Q HA 0.311 4.660 4.340 0.015 0.000 0.257 25 Q C -1.204 174.711 176.000 -0.141 0.000 0.928 25 Q CA -0.686 55.127 55.803 0.017 0.000 0.932 25 Q CB 1.331 30.183 28.738 0.189 0.000 1.221 25 Q HN 0.649 nan 8.270 nan 0.000 0.434 26 D N 2.127 122.314 120.400 -0.354 0.000 2.256 26 D HA 0.415 5.064 4.640 0.015 0.000 0.250 26 D C -0.954 174.880 176.300 -0.776 0.000 1.093 26 D CA 0.238 54.038 54.000 -0.334 0.000 0.882 26 D CB 0.624 41.321 40.800 -0.172 0.000 1.185 26 D HN 0.227 nan 8.370 nan 0.000 0.437 27 F N -0.422 119.541 119.950 0.021 0.000 2.588 27 F HA 0.345 4.880 4.527 0.014 0.000 0.310 27 F C 0.461 176.272 175.800 0.018 0.000 1.082 27 F CA -1.110 56.892 58.000 0.005 0.000 0.929 27 F CB 1.715 40.693 39.000 -0.038 0.000 1.254 27 F HN 0.022 nan 8.300 nan 0.000 0.455 28 T N 0.152 114.810 114.554 0.173 0.000 2.799 28 T HA 0.713 5.072 4.350 0.015 0.000 0.286 28 T C -0.730 174.033 174.700 0.105 0.000 0.973 28 T CA -0.660 61.539 62.100 0.165 0.000 1.035 28 T CB 1.001 69.931 68.868 0.103 0.000 0.932 28 T HN 0.746 nan 8.240 nan 0.000 0.469 29 V N 0.752 120.737 119.914 0.118 0.000 2.709 29 V HA 0.692 4.821 4.120 0.015 0.000 0.308 29 V C -0.087 175.984 176.094 -0.038 0.000 1.062 29 V CA -1.242 60.993 62.300 -0.108 0.000 0.901 29 V CB 1.497 33.119 31.823 -0.335 0.000 1.003 29 V HN 0.781 nan 8.190 nan 0.000 0.425 30 V N 4.531 124.268 119.914 -0.294 0.000 2.529 30 V HA 0.186 4.315 4.120 0.015 0.000 0.292 30 V C -0.047 175.929 176.094 -0.196 0.000 1.028 30 V CA 0.497 62.661 62.300 -0.227 0.000 1.074 30 V CB 0.191 31.654 31.823 -0.600 0.000 0.958 30 V HN 0.716 nan 8.190 nan 0.000 0.481 31 F N 3.806 123.683 119.950 -0.120 0.000 2.423 31 F HA 0.301 4.837 4.527 0.015 0.000 0.356 31 F C 0.415 176.116 175.800 -0.165 0.000 1.170 31 F CA -0.592 57.323 58.000 -0.142 0.000 1.163 31 F CB 0.514 39.427 39.000 -0.145 0.000 1.318 31 F HN 0.459 nan 8.300 nan 0.000 0.569 32 D N 1.812 122.169 120.400 -0.072 0.000 2.414 32 D HA 0.127 4.775 4.640 0.015 0.000 0.232 32 D C 0.968 177.265 176.300 -0.006 0.000 1.070 32 D CA -0.352 53.624 54.000 -0.039 0.000 0.839 32 D CB 1.147 41.920 40.800 -0.044 0.000 1.079 32 D HN 0.482 nan 8.370 nan 0.000 0.521 33 T N 0.030 114.575 114.554 -0.015 0.000 3.148 33 T HA 0.155 4.514 4.350 0.015 0.000 0.253 33 T C 1.503 176.370 174.700 0.279 0.000 1.134 33 T CA 0.213 62.344 62.100 0.052 0.000 1.051 33 T CB 0.174 68.900 68.868 -0.236 0.000 0.959 33 T HN 0.308 nan 8.240 nan 0.000 0.525 34 G N 0.855 109.798 108.800 0.240 0.000 3.088 34 G HA2 0.410 4.379 3.960 0.015 0.000 0.217 34 G HA3 0.410 4.379 3.960 0.015 0.000 0.217 34 G C 0.384 175.528 174.900 0.408 0.000 1.159 34 G CA 0.190 45.489 45.100 0.333 0.000 0.760 34 G HN 0.783 nan 8.290 nan 0.000 0.550 35 S N -2.068 113.816 115.700 0.307 0.000 2.671 35 S HA 0.641 5.119 4.470 0.015 0.000 0.277 35 S C 0.007 174.711 174.600 0.174 0.000 1.165 35 S CA -0.066 58.292 58.200 0.264 0.000 0.822 35 S CB 1.759 65.191 63.200 0.387 0.000 1.150 35 S HN -0.089 nan 8.310 nan 0.000 0.479 36 S N 0.121 115.899 115.700 0.130 0.000 2.687 36 S HA 0.353 4.832 4.470 0.015 0.000 0.247 36 S C -0.288 174.364 174.600 0.086 0.000 1.050 36 S CA -0.371 57.883 58.200 0.089 0.000 1.063 36 S CB -0.238 62.994 63.200 0.053 0.000 1.039 36 S HN 0.725 nan 8.310 nan 0.000 0.580 37 N N 1.605 120.384 118.700 0.131 0.000 2.487 37 N HA 0.524 5.273 4.740 0.015 0.000 0.292 37 N C -1.071 174.526 175.510 0.146 0.000 1.108 37 N CA -0.538 52.603 53.050 0.153 0.000 0.956 37 N CB 1.038 39.657 38.487 0.221 0.000 1.176 37 N HN 0.070 nan 8.380 nan 0.000 0.484 38 L N 3.975 125.256 121.223 0.098 0.000 2.264 38 L HA 0.593 4.941 4.340 0.015 0.000 0.289 38 L C -1.248 175.724 176.870 0.170 0.000 1.044 38 L CA -0.462 54.382 54.840 0.007 0.000 0.807 38 L CB -0.055 41.971 42.059 -0.055 0.000 1.192 38 L HN 0.578 nan 8.230 nan 0.000 0.425 39 W N 5.891 127.202 121.300 0.018 0.000 3.107 39 W HA 0.750 5.420 4.660 0.017 0.000 0.331 39 W C -1.746 174.753 176.519 -0.033 0.000 1.204 39 W CA -1.002 56.370 57.345 0.046 0.000 1.184 39 W CB 0.746 30.241 29.460 0.058 0.000 1.421 39 W HN 0.557 nan 8.180 nan 0.000 0.544 40 V N -1.485 118.492 119.914 0.105 0.000 3.102 40 V HA 0.721 4.850 4.120 0.015 0.000 0.312 40 V C -2.817 173.413 176.094 0.227 0.000 1.135 40 V CA -3.129 59.087 62.300 -0.141 0.000 1.022 40 V CB 1.694 33.048 31.823 -0.782 0.000 1.056 40 V HN 0.320 nan 8.190 nan 0.000 0.436 41 P HA 0.377 nan 4.420 nan 0.000 0.272 41 P C -0.509 176.928 177.300 0.229 0.000 1.223 41 P CA 0.241 63.503 63.100 0.270 0.000 0.784 41 P CB 0.828 32.686 31.700 0.263 0.000 0.923 42 S N -0.317 115.497 115.700 0.190 0.000 2.661 42 S HA 0.312 4.791 4.470 0.015 0.000 0.285 42 S C 1.001 175.594 174.600 -0.012 0.000 1.138 42 S CA -0.355 57.913 58.200 0.114 0.000 0.855 42 S CB 0.750 64.009 63.200 0.097 0.000 1.136 42 S HN 0.245 nan 8.310 nan 0.000 0.484 43 V N -1.033 118.761 119.914 -0.200 0.000 2.828 43 V HA -0.081 4.048 4.120 0.015 0.000 0.260 43 V C 1.535 177.528 176.094 -0.167 0.000 1.101 43 V CA 1.272 63.433 62.300 -0.232 0.000 1.123 43 V CB -1.753 29.874 31.823 -0.327 0.000 0.704 43 V HN 0.832 nan 8.190 nan 0.000 0.493 44 Y N 0.050 120.372 120.300 0.037 0.000 2.583 44 Y HA 0.297 4.855 4.550 0.013 0.000 0.293 44 Y C 1.703 177.619 175.900 0.026 0.000 1.157 44 Y CA -0.663 57.453 58.100 0.025 0.000 1.315 44 Y CB -1.018 37.456 38.460 0.024 0.000 1.021 44 Y HN 0.416 nan 8.280 nan 0.000 0.536 45 c N 0.053 118.740 118.600 0.144 0.000 2.330 45 c HA 0.521 5.100 4.570 0.015 0.000 0.344 45 c C 1.284 175.418 174.090 0.073 0.000 1.273 45 c CA -0.088 56.302 56.329 0.103 0.000 1.879 45 c CB -0.012 42.560 42.510 0.104 0.000 2.376 45 c HN 0.356 nan 8.230 nan 0.000 0.534 46 S N 2.316 118.050 115.700 0.058 0.000 2.701 46 S HA 0.151 4.630 4.470 0.015 0.000 0.242 46 S C 0.535 175.152 174.600 0.027 0.000 1.025 46 S CA -0.196 58.027 58.200 0.039 0.000 1.016 46 S CB 0.213 63.432 63.200 0.032 0.000 0.977 46 S HN 0.840 nan 8.310 nan 0.000 0.546 47 S N 1.745 117.465 115.700 0.032 0.000 2.576 47 S HA 0.216 4.695 4.470 0.015 0.000 0.272 47 S C 1.454 176.071 174.600 0.028 0.000 1.352 47 S CA -0.279 57.933 58.200 0.020 0.000 1.021 47 S CB 0.411 63.628 63.200 0.029 0.000 0.887 47 S HN 0.319 nan 8.310 nan 0.000 0.542 48 L N 1.466 122.682 121.223 -0.012 0.000 2.043 48 L HA -0.247 4.102 4.340 0.015 0.000 0.212 48 L C 2.593 179.570 176.870 0.180 0.000 1.075 48 L CA 1.760 56.578 54.840 -0.037 0.000 0.752 48 L CB -0.650 41.238 42.059 -0.286 0.000 0.891 48 L HN 0.880 nan 8.230 nan 0.000 0.432 49 A N -1.450 121.490 122.820 0.199 0.000 1.969 49 A HA -0.205 4.124 4.320 0.015 0.000 0.218 49 A C 2.274 180.018 177.584 0.267 0.000 1.169 49 A CA 1.587 53.785 52.037 0.269 0.000 0.635 49 A CB -1.001 18.074 19.000 0.125 0.000 0.810 49 A HN 0.583 nan 8.150 nan 0.000 0.445 50 c N -0.329 118.374 118.600 0.170 0.000 2.448 50 c HA -0.029 4.550 4.570 0.015 0.000 0.280 50 c C 3.037 177.205 174.090 0.129 0.000 1.398 50 c CA 1.377 57.800 56.329 0.156 0.000 1.774 50 c CB -1.447 41.132 42.510 0.115 0.000 1.888 50 c HN 0.810 nan 8.230 nan 0.000 0.519 51 T N 0.001 114.622 114.554 0.112 0.000 3.043 51 T HA -0.073 4.286 4.350 0.015 0.000 0.263 51 T C 1.157 175.869 174.700 0.021 0.000 1.094 51 T CA 1.471 63.610 62.100 0.065 0.000 1.127 51 T CB -0.398 68.507 68.868 0.060 0.000 0.905 51 T HN 0.642 nan 8.240 nan 0.000 0.490 52 N N 0.197 118.883 118.700 -0.023 0.000 2.235 52 N HA 0.120 4.869 4.740 0.015 0.000 0.231 52 N C -0.629 174.576 175.510 -0.509 0.000 1.177 52 N CA -0.422 52.484 53.050 -0.240 0.000 0.874 52 N CB -0.171 38.099 38.487 -0.361 0.000 1.097 52 N HN 0.488 nan 8.380 nan 0.000 0.518 53 H N -0.410 118.619 119.070 -0.068 0.000 2.771 53 H HA 0.421 4.984 4.556 0.013 0.000 0.367 53 H C -0.287 175.051 175.328 0.016 0.000 1.172 53 H CA -0.842 55.174 56.048 -0.053 0.000 1.186 53 H CB 0.963 30.697 29.762 -0.046 0.000 1.790 53 H HN 0.001 nan 8.280 nan 0.000 0.556 54 N N 1.772 120.571 118.700 0.164 0.000 2.492 54 N HA 0.098 4.847 4.740 0.015 0.000 0.262 54 N C -0.491 175.247 175.510 0.381 0.000 1.202 54 N CA 0.270 53.404 53.050 0.140 0.000 0.926 54 N CB 0.750 39.188 38.487 -0.081 0.000 1.078 54 N HN 0.378 nan 8.380 nan 0.000 0.454 55 R N 1.590 122.277 120.500 0.312 0.000 2.393 55 R HA 0.259 4.608 4.340 0.015 0.000 0.315 55 R C -0.424 176.103 176.300 0.380 0.000 0.952 55 R CA -0.737 55.557 56.100 0.324 0.000 0.842 55 R CB 1.332 31.711 30.300 0.131 0.000 1.163 55 R HN 0.474 nan 8.270 nan 0.000 0.450 56 F N 3.052 123.193 119.950 0.318 0.000 2.543 56 F HA 0.021 4.557 4.527 0.014 0.000 0.375 56 F C 0.418 176.226 175.800 0.014 0.000 1.075 56 F CA 0.222 58.376 58.000 0.257 0.000 1.225 56 F CB 0.478 39.536 39.000 0.097 0.000 1.099 56 F HN 0.362 nan 8.300 nan 0.000 0.561 57 N N 8.353 126.573 118.700 -0.800 0.000 2.558 57 N HA 0.304 5.053 4.740 0.015 0.000 0.242 57 N C -2.103 172.785 175.510 -1.037 0.000 0.979 57 N CA -2.433 50.190 53.050 -0.712 0.000 0.931 57 N CB 1.418 39.665 38.487 -0.399 0.000 1.122 57 N HN 0.239 nan 8.380 nan 0.000 0.508 58 P HA -0.174 nan 4.420 nan 0.000 0.217 58 P C 0.941 178.017 177.300 -0.374 0.000 1.148 58 P CA 1.219 63.855 63.100 -0.774 0.000 0.828 58 P CB 0.281 31.521 31.700 -0.767 0.000 0.783 59 E N -0.418 119.619 120.200 -0.271 0.000 2.268 59 E HA -0.175 4.184 4.350 0.015 0.000 0.195 59 E C 0.789 177.335 176.600 -0.090 0.000 0.995 59 E CA 1.033 57.364 56.400 -0.114 0.000 0.836 59 E CB -0.726 28.922 29.700 -0.087 0.000 0.763 59 E HN 0.174 nan 8.360 nan 0.000 0.491 60 D N 0.773 121.077 120.400 -0.159 0.000 2.340 60 D HA 0.026 4.675 4.640 0.015 0.000 0.220 60 D C -0.010 176.266 176.300 -0.039 0.000 1.039 60 D CA 0.372 54.309 54.000 -0.105 0.000 0.866 60 D CB 0.560 41.274 40.800 -0.142 0.000 0.913 60 D HN 0.020 nan 8.370 nan 0.000 0.523 61 S N -0.080 115.620 115.700 0.001 0.000 2.437 61 S HA 0.209 4.688 4.470 0.015 0.000 0.305 61 S C 1.279 175.981 174.600 0.170 0.000 1.109 61 S CA -0.604 57.681 58.200 0.141 0.000 1.099 61 S CB 1.149 64.544 63.200 0.326 0.000 1.004 61 S HN 0.070 nan 8.310 nan 0.000 0.475 62 S N 2.811 118.594 115.700 0.139 0.000 2.515 62 S HA -0.057 4.421 4.470 0.015 0.000 0.231 62 S C 1.249 175.936 174.600 0.145 0.000 0.987 62 S CA 0.989 59.262 58.200 0.122 0.000 0.936 62 S CB -0.545 62.705 63.200 0.084 0.000 0.766 62 S HN 0.849 nan 8.310 nan 0.000 0.528 63 T N -2.760 111.909 114.554 0.192 0.000 3.085 63 T HA 0.287 4.646 4.350 0.015 0.000 0.264 63 T C -0.042 174.811 174.700 0.254 0.000 1.019 63 T CA -0.653 61.557 62.100 0.184 0.000 0.910 63 T CB -0.596 68.365 68.868 0.154 0.000 1.059 63 T HN 0.366 nan 8.240 nan 0.000 0.542 64 Y N 2.911 123.338 120.300 0.212 0.000 2.359 64 Y HA 0.428 4.987 4.550 0.015 0.000 0.330 64 Y C 0.040 176.061 175.900 0.202 0.000 1.143 64 Y CA -0.367 57.894 58.100 0.269 0.000 1.318 64 Y CB 0.589 39.254 38.460 0.341 0.000 1.234 64 Y HN 0.195 nan 8.280 nan 0.000 0.522 65 Q N 4.272 123.794 119.800 -0.463 0.000 2.310 65 Q HA 0.341 4.690 4.340 0.015 0.000 0.270 65 Q C -0.785 174.890 176.000 -0.542 0.000 1.025 65 Q CA -0.964 54.651 55.803 -0.312 0.000 0.772 65 Q CB 1.672 30.340 28.738 -0.117 0.000 1.253 65 Q HN 0.807 nan 8.270 nan 0.000 0.450 66 S N 1.084 116.638 115.700 -0.243 0.000 2.601 66 S HA 0.557 5.036 4.470 0.015 0.000 0.271 66 S C 0.295 174.894 174.600 -0.001 0.000 1.305 66 S CA -0.464 57.701 58.200 -0.057 0.000 1.022 66 S CB 1.374 64.678 63.200 0.173 0.000 0.940 66 S HN 0.634 nan 8.310 nan 0.000 0.525 67 T N -1.399 113.161 114.554 0.009 0.000 2.910 67 T HA 0.551 4.910 4.350 0.015 0.000 0.287 67 T C 0.370 175.071 174.700 0.002 0.000 1.050 67 T CA -0.799 61.313 62.100 0.020 0.000 1.011 67 T CB 1.407 70.286 68.868 0.018 0.000 1.195 67 T HN 0.453 nan 8.240 nan 0.000 0.540 68 S N 0.410 116.108 115.700 -0.004 0.000 2.572 68 S HA 0.235 4.714 4.470 0.015 0.000 0.228 68 S C -0.052 174.530 174.600 -0.031 0.000 0.963 68 S CA -0.359 57.829 58.200 -0.020 0.000 0.939 68 S CB -0.208 62.984 63.200 -0.015 0.000 0.804 68 S HN 0.552 nan 8.310 nan 0.000 0.480 69 E N 2.165 122.344 120.200 -0.035 0.000 2.214 69 E HA 0.392 4.751 4.350 0.015 0.000 0.274 69 E C 0.235 176.799 176.600 -0.060 0.000 0.977 69 E CA -0.183 56.191 56.400 -0.044 0.000 0.827 69 E CB 1.596 31.272 29.700 -0.040 0.000 1.130 69 E HN 0.332 nan 8.360 nan 0.000 0.394 70 T N -2.166 112.353 114.554 -0.059 0.000 2.940 70 T HA 0.691 5.050 4.350 0.015 0.000 0.288 70 T C -0.392 174.266 174.700 -0.069 0.000 1.045 70 T CA -0.857 61.203 62.100 -0.066 0.000 1.018 70 T CB 1.612 70.442 68.868 -0.063 0.000 1.151 70 T HN 0.172 nan 8.240 nan 0.000 0.529 71 V N 0.623 120.490 119.914 -0.077 0.000 2.841 71 V HA 0.790 4.919 4.120 0.015 0.000 0.310 71 V C -1.029 175.002 176.094 -0.105 0.000 1.090 71 V CA -0.417 61.833 62.300 -0.083 0.000 0.930 71 V CB 2.232 34.010 31.823 -0.075 0.000 1.014 71 V HN 1.242 nan 8.190 nan 0.000 0.425 72 S N 6.664 122.299 115.700 -0.110 0.000 2.647 72 S HA 0.754 5.233 4.470 0.015 0.000 0.300 72 S C -1.195 173.312 174.600 -0.155 0.000 1.129 72 S CA -0.508 57.614 58.200 -0.130 0.000 1.029 72 S CB 0.820 63.961 63.200 -0.098 0.000 1.007 72 S HN 0.596 nan 8.310 nan 0.000 0.484 73 I N 3.687 124.128 120.570 -0.215 0.000 2.498 73 I HA 0.407 4.586 4.170 0.015 0.000 0.290 73 I C -0.374 175.549 176.117 -0.323 0.000 1.032 73 I CA -0.540 60.577 61.300 -0.304 0.000 1.073 73 I CB 2.580 40.357 38.000 -0.372 0.000 1.251 73 I HN 0.434 nan 8.210 nan 0.000 0.426 74 T N 4.777 119.127 114.554 -0.340 0.000 2.792 74 T HA 0.566 4.925 4.350 0.015 0.000 0.280 74 T C -0.797 173.725 174.700 -0.297 0.000 0.990 74 T CA -0.456 61.516 62.100 -0.214 0.000 0.960 74 T CB 0.619 69.428 68.868 -0.099 0.000 0.939 74 T HN 0.195 nan 8.240 nan 0.000 0.439 75 Y N 0.238 120.562 120.300 0.040 0.000 2.568 75 Y HA 0.539 5.095 4.550 0.011 0.000 0.327 75 Y C 1.774 177.668 175.900 -0.009 0.000 1.163 75 Y CA -0.904 57.221 58.100 0.041 0.000 1.219 75 Y CB 0.604 39.108 38.460 0.074 0.000 1.308 75 Y HN 0.696 nan 8.280 nan 0.000 0.503 76 G N -0.099 108.792 108.800 0.151 0.000 2.469 76 G HA2 -0.146 3.823 3.960 0.015 0.000 0.219 76 G HA3 -0.146 3.823 3.960 0.015 0.000 0.219 76 G C 0.235 175.114 174.900 -0.035 0.000 1.150 76 G CA 1.409 46.528 45.100 0.032 0.000 0.763 76 G HN 0.603 nan 8.290 nan 0.000 0.561 77 T N -2.544 111.940 114.554 -0.117 0.000 2.892 77 T HA 0.610 4.969 4.350 0.015 0.000 0.311 77 T C -0.070 174.434 174.700 -0.326 0.000 1.033 77 T CA 0.260 62.123 62.100 -0.396 0.000 0.991 77 T CB 1.527 69.858 68.868 -0.895 0.000 0.981 77 T HN 1.670 nan 8.240 nan 0.000 0.457 78 G N 2.069 110.879 108.800 0.017 0.000 2.629 78 G HA2 0.388 4.356 3.960 0.015 0.000 0.686 78 G HA3 0.388 4.356 3.960 0.015 0.000 0.686 78 G C -0.511 174.598 174.900 0.348 0.000 1.232 78 G CA -0.414 44.870 45.100 0.306 0.000 0.803 78 G HN 2.251 nan 8.290 nan 0.000 0.638 79 S N -1.013 114.852 115.700 0.274 0.000 2.547 79 S HA 0.911 5.390 4.470 0.015 0.000 0.270 79 S C -0.686 173.904 174.600 -0.015 0.000 1.150 79 S CA 0.122 58.406 58.200 0.140 0.000 0.850 79 S CB 2.129 65.356 63.200 0.046 0.000 1.118 79 S HN 2.464 nan 8.310 nan 0.000 0.461 80 M N -0.006 119.491 119.600 -0.171 0.000 2.531 80 M HA 0.855 5.343 4.480 0.015 0.000 0.286 80 M C -0.737 175.404 176.300 -0.266 0.000 1.232 80 M CA -0.346 54.750 55.300 -0.341 0.000 0.877 80 M CB 1.492 33.580 32.600 -0.854 0.000 1.726 80 M HN 0.870 nan 8.290 nan 0.000 0.463 81 T N -0.836 113.595 114.554 -0.206 0.000 2.887 81 T HA 1.020 5.379 4.350 0.015 0.000 0.288 81 T C -0.149 174.472 174.700 -0.131 0.000 1.021 81 T CA -0.080 61.928 62.100 -0.154 0.000 1.000 81 T CB 1.645 70.456 68.868 -0.096 0.000 1.034 81 T HN 1.459 nan 8.240 nan 0.000 0.467 82 G N 0.972 109.710 108.800 -0.104 0.000 2.606 82 G HA2 0.614 4.583 3.960 0.015 0.000 0.300 82 G HA3 0.614 4.583 3.960 0.015 0.000 0.300 82 G C -1.346 173.524 174.900 -0.050 0.000 1.360 82 G CA -0.792 44.278 45.100 -0.050 0.000 0.783 82 G HN 1.278 nan 8.290 nan 0.000 0.484 83 I N -1.509 119.047 120.570 -0.023 0.000 2.460 83 I HA 0.757 4.936 4.170 0.015 0.000 0.298 83 I C -0.622 175.438 176.117 -0.094 0.000 0.989 83 I CA -1.117 60.154 61.300 -0.050 0.000 1.173 83 I CB 1.756 39.728 38.000 -0.046 0.000 1.338 83 I HN 0.325 nan 8.210 nan 0.000 0.456 84 L N 5.736 126.878 121.223 -0.135 0.000 2.326 84 L HA 0.763 5.112 4.340 0.015 0.000 0.278 84 L C 0.627 177.328 176.870 -0.281 0.000 1.092 84 L CA -0.174 54.517 54.840 -0.247 0.000 0.810 84 L CB 1.053 42.978 42.059 -0.222 0.000 1.153 84 L HN 0.941 nan 8.230 nan 0.000 0.439 85 G N 1.426 109.922 108.800 -0.508 0.000 2.680 85 G HA2 0.613 4.582 3.960 0.015 0.000 0.290 85 G HA3 0.613 4.582 3.960 0.015 0.000 0.290 85 G C -2.067 172.454 174.900 -0.631 0.000 1.355 85 G CA -0.375 44.421 45.100 -0.506 0.000 0.903 85 G HN 0.276 nan 8.290 nan 0.000 0.474 86 Y N -0.080 120.007 120.300 -0.355 0.000 2.429 86 Y HA 0.675 5.235 4.550 0.016 0.000 0.342 86 Y C 0.068 176.002 175.900 0.058 0.000 1.004 86 Y CA -0.395 57.661 58.100 -0.072 0.000 1.075 86 Y CB 2.736 41.136 38.460 -0.100 0.000 1.214 86 Y HN 0.517 nan 8.280 nan 0.000 0.455 87 D N -0.697 119.929 120.400 0.376 0.000 2.738 87 D HA 0.176 4.825 4.640 0.015 0.000 0.308 87 D C -1.353 175.028 176.300 0.135 0.000 1.311 87 D CA -0.526 53.647 54.000 0.289 0.000 0.799 87 D CB 2.119 43.171 40.800 0.420 0.000 1.332 87 D HN 0.388 nan 8.370 nan 0.000 0.441 88 T N 0.643 115.251 114.554 0.091 0.000 2.794 88 T HA 0.421 4.780 4.350 0.015 0.000 0.296 88 T C 0.005 174.676 174.700 -0.048 0.000 0.949 88 T CA -0.281 61.837 62.100 0.029 0.000 1.101 88 T CB 0.698 69.596 68.868 0.049 0.000 0.905 88 T HN 0.095 nan 8.240 nan 0.000 0.516 89 V N 5.051 124.914 119.914 -0.085 0.000 2.357 89 V HA 0.272 4.401 4.120 0.015 0.000 0.284 89 V C 0.202 176.251 176.094 -0.075 0.000 1.018 89 V CA -0.793 61.427 62.300 -0.134 0.000 0.841 89 V CB 1.432 33.130 31.823 -0.209 0.000 0.991 89 V HN 0.807 nan 8.190 nan 0.000 0.437 90 Q N 3.172 122.948 119.800 -0.040 0.000 2.314 90 Q HA 0.590 4.938 4.340 0.015 0.000 0.257 90 Q C -0.909 175.090 176.000 -0.000 0.000 0.975 90 Q CA -0.093 55.702 55.803 -0.012 0.000 0.933 90 Q CB 2.088 30.836 28.738 0.017 0.000 1.195 90 Q HN 0.561 nan 8.270 nan 0.000 0.426 91 V N 1.766 121.666 119.914 -0.024 0.000 2.697 91 V HA 0.514 4.643 4.120 0.015 0.000 0.300 91 V C 0.209 176.269 176.094 -0.056 0.000 1.115 91 V CA 0.513 62.812 62.300 -0.002 0.000 0.912 91 V CB 1.476 33.268 31.823 -0.052 0.000 1.024 91 V HN 0.955 nan 8.190 nan 0.000 0.431 92 G N 4.502 113.351 108.800 0.082 0.000 2.249 92 G HA2 0.054 4.023 3.960 0.015 0.000 0.273 92 G HA3 0.054 4.023 3.960 0.015 0.000 0.273 92 G C 1.451 176.417 174.900 0.110 0.000 1.036 92 G CA 0.964 46.159 45.100 0.158 0.000 0.824 92 G HN 2.691 nan 8.290 nan 0.000 0.504 93 G N -1.697 107.145 108.800 0.069 0.000 2.153 93 G HA2 -0.250 3.719 3.960 0.015 0.000 0.252 93 G HA3 -0.250 3.719 3.960 0.015 0.000 0.252 93 G C 0.289 175.211 174.900 0.036 0.000 0.994 93 G CA 0.610 45.744 45.100 0.057 0.000 0.698 93 G HN 1.428 nan 8.290 nan 0.000 0.521 94 I N 1.127 121.698 120.570 0.003 0.000 2.354 94 I HA 0.350 4.529 4.170 0.015 0.000 0.292 94 I C 0.359 176.459 176.117 -0.030 0.000 0.989 94 I CA -0.634 60.655 61.300 -0.018 0.000 1.188 94 I CB 2.012 39.975 38.000 -0.061 0.000 1.342 94 I HN -0.004 nan 8.210 nan 0.000 0.457 95 S N 4.028 119.720 115.700 -0.013 0.000 3.072 95 S HA 0.034 4.513 4.470 0.015 0.000 0.306 95 S C 0.008 174.594 174.600 -0.023 0.000 1.207 95 S CA -0.354 57.838 58.200 -0.012 0.000 1.008 95 S CB -0.426 62.775 63.200 0.003 0.000 1.390 95 S HN 0.528 nan 8.310 nan 0.000 0.523 96 D N 3.746 124.122 120.400 -0.041 0.000 2.508 96 D HA 0.056 4.705 4.640 0.015 0.000 0.224 96 D C 0.607 176.897 176.300 -0.017 0.000 1.171 96 D CA -0.288 53.686 54.000 -0.044 0.000 1.006 96 D CB -0.072 40.682 40.800 -0.076 0.000 1.073 96 D HN 0.431 nan 8.370 nan 0.000 0.513 97 T N 1.064 115.616 114.554 -0.002 0.000 2.926 97 T HA 0.134 4.493 4.350 0.015 0.000 0.307 97 T C 0.555 175.282 174.700 0.045 0.000 1.059 97 T CA -0.654 61.458 62.100 0.021 0.000 1.122 97 T CB 0.187 69.062 68.868 0.012 0.000 0.972 97 T HN 0.506 nan 8.240 nan 0.000 0.545 98 N N -0.163 118.588 118.700 0.085 0.000 2.738 98 N HA -0.175 4.574 4.740 0.015 0.000 0.249 98 N C -0.735 174.933 175.510 0.263 0.000 1.047 98 N CA 0.495 53.638 53.050 0.156 0.000 0.707 98 N CB -0.859 37.658 38.487 0.051 0.000 0.937 98 N HN 0.827 nan 8.380 nan 0.000 0.545 99 Q N 1.078 121.002 119.800 0.206 0.000 2.303 99 Q HA 0.505 4.854 4.340 0.015 0.000 0.257 99 Q C -0.431 175.648 176.000 0.132 0.000 0.941 99 Q CA -0.491 55.394 55.803 0.137 0.000 0.931 99 Q CB 0.853 29.611 28.738 0.033 0.000 1.215 99 Q HN 0.454 nan 8.270 nan 0.000 0.437 100 I N 6.187 126.714 120.570 -0.072 0.000 2.496 100 I HA 0.353 4.532 4.170 0.015 0.000 0.285 100 I C -0.941 175.168 176.117 -0.013 0.000 1.080 100 I CA -0.169 60.903 61.300 -0.381 0.000 1.404 100 I CB 0.072 37.723 38.000 -0.582 0.000 1.403 100 I HN 0.758 nan 8.210 nan 0.000 0.539 101 F N 5.262 125.057 119.950 -0.258 0.000 2.668 101 F HA 0.742 5.277 4.527 0.014 0.000 0.309 101 F C -0.333 175.417 175.800 -0.084 0.000 1.117 101 F CA -1.022 56.889 58.000 -0.148 0.000 0.951 101 F CB 0.685 39.577 39.000 -0.180 0.000 1.323 101 F HN 0.415 nan 8.300 nan 0.000 0.451 102 G N 1.911 110.724 108.800 0.022 0.000 2.370 102 G HA2 0.536 4.505 3.960 0.015 0.000 0.272 102 G HA3 0.536 4.505 3.960 0.015 0.000 0.272 102 G C -1.627 173.305 174.900 0.055 0.000 1.208 102 G CA -0.621 44.478 45.100 -0.000 0.000 0.856 102 G HN 0.590 nan 8.290 nan 0.000 0.500 103 L N 2.648 123.846 121.223 -0.040 0.000 2.277 103 L HA 0.302 4.651 4.340 0.015 0.000 0.284 103 L C 1.032 177.998 176.870 0.160 0.000 1.028 103 L CA -0.360 54.548 54.840 0.113 0.000 0.835 103 L CB 1.404 43.556 42.059 0.155 0.000 1.215 103 L HN 0.634 nan 8.230 nan 0.000 0.425 104 S N 1.608 117.425 115.700 0.195 0.000 2.560 104 S HA 0.180 4.659 4.470 0.015 0.000 0.284 104 S C 0.618 175.288 174.600 0.116 0.000 1.327 104 S CA -0.181 58.079 58.200 0.099 0.000 1.055 104 S CB 1.078 64.322 63.200 0.074 0.000 0.868 104 S HN 0.722 nan 8.310 nan 0.000 0.506 105 E N 0.879 121.112 120.200 0.055 0.000 2.306 105 E HA 0.109 4.468 4.350 0.015 0.000 0.201 105 E C 0.191 176.809 176.600 0.031 0.000 0.874 105 E CA 0.693 57.134 56.400 0.068 0.000 0.972 105 E CB 0.675 30.394 29.700 0.031 0.000 0.957 105 E HN 0.890 nan 8.360 nan 0.000 0.492 106 T N -0.806 113.739 114.554 -0.015 0.000 2.886 106 T HA 0.454 4.813 4.350 0.015 0.000 0.292 106 T C -0.780 173.886 174.700 -0.057 0.000 1.012 106 T CA -0.855 61.232 62.100 -0.022 0.000 0.982 106 T CB 1.973 70.826 68.868 -0.025 0.000 1.018 106 T HN -0.132 nan 8.240 nan 0.000 0.451 107 E N 3.272 123.456 120.200 -0.025 0.000 3.108 107 E HA 0.288 4.647 4.350 0.015 0.000 0.228 107 E C -2.634 173.978 176.600 0.021 0.000 1.176 107 E CA -1.798 54.590 56.400 -0.021 0.000 0.881 107 E CB 1.437 31.142 29.700 0.009 0.000 1.354 107 E HN 0.567 nan 8.360 nan 0.000 0.400 108 P HA 0.302 nan 4.420 nan 0.000 0.278 108 P C 0.454 177.795 177.300 0.069 0.000 1.238 108 P CA 0.350 63.468 63.100 0.031 0.000 0.794 108 P CB 1.319 33.031 31.700 0.019 0.000 0.955 109 G N 1.364 110.199 108.800 0.059 0.000 2.663 109 G HA2 -0.125 3.844 3.960 0.015 0.000 0.686 109 G HA3 -0.125 3.844 3.960 0.015 0.000 0.686 109 G C 0.822 175.790 174.900 0.114 0.000 1.288 109 G CA -0.006 45.151 45.100 0.095 0.000 0.836 109 G HN 0.544 nan 8.290 nan 0.000 0.584 110 S N -0.566 115.231 115.700 0.162 0.000 2.383 110 S HA -0.052 4.427 4.470 0.015 0.000 0.227 110 S C 2.094 176.871 174.600 0.296 0.000 1.026 110 S CA 2.035 60.375 58.200 0.233 0.000 0.981 110 S CB -0.314 63.079 63.200 0.323 0.000 0.818 110 S HN 1.514 nan 8.310 nan 0.000 0.472 111 F N 2.851 122.920 119.950 0.197 0.000 2.043 111 F HA -0.039 4.492 4.527 0.007 0.000 0.297 111 F C 1.930 177.786 175.800 0.095 0.000 1.121 111 F CA 1.434 59.538 58.000 0.174 0.000 1.199 111 F CB -0.577 38.507 39.000 0.140 0.000 0.968 111 F HN 0.127 nan 8.300 nan 0.000 0.478 112 L N -1.109 120.000 121.223 -0.189 0.000 2.201 112 L HA -0.217 4.132 4.340 0.015 0.000 0.212 112 L C 2.299 178.992 176.870 -0.296 0.000 1.105 112 L CA 1.099 55.732 54.840 -0.344 0.000 0.775 112 L CB -0.920 41.121 42.059 -0.031 0.000 0.913 112 L HN 0.279 nan 8.230 nan 0.000 0.440 113 Y N -0.252 119.892 120.300 -0.260 0.000 2.181 113 Y HA -0.291 4.272 4.550 0.021 0.000 0.288 113 Y C 2.160 177.844 175.900 -0.359 0.000 1.146 113 Y CA 1.652 59.575 58.100 -0.296 0.000 1.164 113 Y CB -0.231 37.964 38.460 -0.441 0.000 0.982 113 Y HN 0.068 nan 8.280 nan 0.000 0.515 114 Y N -0.125 120.015 120.300 -0.268 0.000 2.490 114 Y HA 0.357 4.910 4.550 0.007 0.000 0.285 114 Y C 1.544 177.193 175.900 -0.418 0.000 1.117 114 Y CA -0.095 57.815 58.100 -0.317 0.000 1.262 114 Y CB -0.893 37.490 38.460 -0.129 0.000 1.043 114 Y HN 0.074 nan 8.280 nan 0.000 0.553 115 A N 2.487 124.993 122.820 -0.522 0.000 2.511 115 A HA 0.094 4.423 4.320 0.015 0.000 0.242 115 A C -1.262 175.898 177.584 -0.707 0.000 1.069 115 A CA -0.823 50.717 52.037 -0.828 0.000 0.763 115 A CB -0.078 18.003 19.000 -1.532 0.000 1.001 115 A HN 0.156 nan 8.150 nan 0.000 0.498 116 P HA 0.042 nan 4.420 nan 0.000 0.236 116 P C 0.005 176.856 177.300 -0.748 0.000 1.177 116 P CA 0.476 63.180 63.100 -0.660 0.000 0.773 116 P CB -0.186 31.050 31.700 -0.774 0.000 0.878 117 F N -0.850 118.645 119.950 -0.758 0.000 2.397 117 F HA 0.484 5.020 4.527 0.015 0.000 0.331 117 F C 1.030 176.574 175.800 -0.426 0.000 1.090 117 F CA -1.057 56.524 58.000 -0.698 0.000 1.065 117 F CB 0.179 38.784 39.000 -0.658 0.000 1.184 117 F HN -0.401 nan 8.300 nan 0.000 0.499 118 D N 1.536 121.874 120.400 -0.103 0.000 2.120 118 D HA 0.158 4.807 4.640 0.015 0.000 0.202 118 D C 0.971 177.165 176.300 -0.178 0.000 0.972 118 D CA 1.492 55.436 54.000 -0.093 0.000 0.837 118 D CB -0.099 40.812 40.800 0.184 0.000 0.989 118 D HN 0.768 nan 8.370 nan 0.000 0.469 119 G N -0.627 108.024 108.800 -0.248 0.000 3.021 119 G HA2 0.656 4.625 3.960 0.015 0.000 0.290 119 G HA3 0.656 4.625 3.960 0.015 0.000 0.290 119 G C -1.341 173.097 174.900 -0.770 0.000 1.291 119 G CA -0.596 43.973 45.100 -0.886 0.000 0.834 119 G HN 0.028 nan 8.290 nan 0.000 0.564 120 I N 0.192 120.084 120.570 -1.131 0.000 2.533 120 I HA 0.403 4.582 4.170 0.015 0.000 0.290 120 I C -1.202 174.579 176.117 -0.560 0.000 1.056 120 I CA -0.535 60.346 61.300 -0.698 0.000 1.057 120 I CB 2.598 40.327 38.000 -0.453 0.000 1.240 120 I HN 0.252 nan 8.210 nan 0.000 0.423 121 L N 5.648 126.568 121.223 -0.505 0.000 2.313 121 L HA 0.614 4.963 4.340 0.015 0.000 0.273 121 L C 0.416 177.103 176.870 -0.306 0.000 1.028 121 L CA -0.252 54.306 54.840 -0.470 0.000 0.871 121 L CB 0.842 42.402 42.059 -0.833 0.000 1.242 121 L HN 0.743 nan 8.230 nan 0.000 0.434 122 G N 4.040 112.765 108.800 -0.124 0.000 2.442 122 G HA2 0.357 4.326 3.960 0.015 0.000 0.249 122 G HA3 0.357 4.326 3.960 0.015 0.000 0.249 122 G C 0.228 175.113 174.900 -0.024 0.000 1.263 122 G CA -0.378 44.714 45.100 -0.014 0.000 0.846 122 G HN 0.721 nan 8.290 nan 0.000 0.555 123 L N 1.383 122.606 121.223 0.000 0.000 3.016 123 L HA 0.315 4.663 4.340 0.015 0.000 0.267 123 L C 1.577 178.621 176.870 0.289 0.000 1.182 123 L CA -0.191 54.639 54.840 -0.016 0.000 0.997 123 L CB 0.171 42.022 42.059 -0.346 0.000 1.354 123 L HN 0.624 nan 8.230 nan 0.000 0.569 124 A N -0.833 122.139 122.820 0.253 0.000 2.301 124 A HA 0.454 4.782 4.320 0.015 0.000 0.287 124 A C -0.770 176.802 177.584 -0.020 0.000 1.274 124 A CA -0.151 51.999 52.037 0.188 0.000 0.865 124 A CB 0.039 19.156 19.000 0.195 0.000 1.324 124 A HN 0.096 nan 8.150 nan 0.000 0.508 125 Y N -0.429 119.767 120.300 -0.175 0.000 2.326 125 Y HA 0.245 4.803 4.550 0.014 0.000 0.333 125 Y C -1.332 174.514 175.900 -0.090 0.000 1.240 125 Y CA -1.019 56.985 58.100 -0.160 0.000 1.365 125 Y CB 0.343 38.638 38.460 -0.274 0.000 1.289 125 Y HN 0.444 nan 8.280 nan 0.000 0.548 126 P HA -0.202 nan 4.420 nan 0.000 0.219 126 P C 1.372 178.684 177.300 0.021 0.000 1.146 126 P CA 2.120 65.257 63.100 0.063 0.000 0.808 126 P CB 0.048 31.792 31.700 0.073 0.000 0.779 127 S N -0.034 115.670 115.700 0.008 0.000 2.419 127 S HA -0.155 4.324 4.470 0.015 0.000 0.233 127 S C 1.725 176.274 174.600 -0.086 0.000 1.016 127 S CA 1.292 59.463 58.200 -0.049 0.000 0.974 127 S CB -1.512 61.634 63.200 -0.089 0.000 0.786 127 S HN 0.367 nan 8.310 nan 0.000 0.492 128 I N -0.988 119.513 120.570 -0.114 0.000 3.956 128 I HA 0.363 4.542 4.170 0.015 0.000 0.333 128 I C 0.617 176.684 176.117 -0.083 0.000 1.302 128 I CA -0.462 60.745 61.300 -0.155 0.000 1.122 128 I CB 0.086 37.882 38.000 -0.340 0.000 1.013 128 I HN 0.117 nan 8.210 nan 0.000 0.405 129 S N 1.655 117.330 115.700 -0.043 0.000 2.488 129 S HA 0.226 4.705 4.470 0.015 0.000 0.278 129 S C 0.501 175.086 174.600 -0.026 0.000 1.259 129 S CA -0.225 57.966 58.200 -0.015 0.000 1.061 129 S CB 0.198 63.402 63.200 0.007 0.000 0.910 129 S HN 0.461 nan 8.310 nan 0.000 0.491 130 S N 4.193 119.875 115.700 -0.030 0.000 2.537 130 S HA 0.105 4.584 4.470 0.015 0.000 0.286 130 S C 0.959 175.537 174.600 -0.036 0.000 1.299 130 S CA 0.040 58.214 58.200 -0.044 0.000 1.067 130 S CB 0.483 63.644 63.200 -0.065 0.000 0.864 130 S HN 0.993 nan 8.310 nan 0.000 0.494 131 S N 1.720 117.396 115.700 -0.040 0.000 3.445 131 S HA -0.213 4.266 4.470 0.015 0.000 0.319 131 S C 1.074 175.658 174.600 -0.027 0.000 1.209 131 S CA 0.819 58.997 58.200 -0.037 0.000 0.934 131 S CB -1.977 61.195 63.200 -0.046 0.000 0.999 131 S HN 1.800 nan 8.310 nan 0.000 0.582 132 G N 0.323 109.111 108.800 -0.021 0.000 2.321 132 G HA2 -0.070 3.899 3.960 0.015 0.000 0.287 132 G HA3 -0.070 3.899 3.960 0.015 0.000 0.287 132 G C 0.161 175.059 174.900 -0.003 0.000 1.018 132 G CA 0.444 45.538 45.100 -0.009 0.000 0.855 132 G HN 1.926 nan 8.290 nan 0.000 0.507 133 A N 0.245 123.058 122.820 -0.012 0.000 2.450 133 A HA 0.606 4.935 4.320 0.015 0.000 0.255 133 A C 1.038 178.626 177.584 0.007 0.000 1.096 133 A CA 0.786 52.811 52.037 -0.019 0.000 0.778 133 A CB 0.291 19.269 19.000 -0.036 0.000 1.031 133 A HN 0.879 nan 8.150 nan 0.000 0.494 134 T N 6.099 120.663 114.554 0.016 0.000 2.831 134 T HA 0.254 4.613 4.350 0.015 0.000 0.291 134 T C -2.198 172.526 174.700 0.040 0.000 0.981 134 T CA -0.011 62.113 62.100 0.040 0.000 1.174 134 T CB -0.137 68.765 68.868 0.057 0.000 0.929 134 T HN 0.485 nan 8.240 nan 0.000 0.532 135 P HA 0.087 nan 4.420 nan 0.000 0.270 135 P C 1.167 178.506 177.300 0.065 0.000 1.223 135 P CA -0.403 62.736 63.100 0.064 0.000 0.785 135 P CB 0.484 32.239 31.700 0.092 0.000 0.923 136 V N 1.500 121.443 119.914 0.049 0.000 2.231 136 V HA -0.281 3.847 4.120 0.015 0.000 0.248 136 V C 1.985 178.130 176.094 0.086 0.000 1.054 136 V CA 1.988 64.306 62.300 0.030 0.000 1.015 136 V CB -1.241 30.567 31.823 -0.024 0.000 0.638 136 V HN 0.569 nan 8.190 nan 0.000 0.444 137 F N 0.974 120.945 119.950 0.036 0.000 2.171 137 F HA -0.220 4.315 4.527 0.015 0.000 0.300 137 F C 2.113 178.025 175.800 0.187 0.000 1.090 137 F CA 2.069 60.147 58.000 0.130 0.000 1.293 137 F CB -0.180 38.934 39.000 0.190 0.000 1.013 137 F HN 0.259 nan 8.300 nan 0.000 0.486 138 D N -0.322 120.143 120.400 0.109 0.000 2.117 138 D HA -0.218 4.431 4.640 0.015 0.000 0.197 138 D C 1.817 178.139 176.300 0.038 0.000 0.987 138 D CA 1.410 55.459 54.000 0.082 0.000 0.829 138 D CB -0.305 40.563 40.800 0.114 0.000 0.961 138 D HN 0.222 nan 8.370 nan 0.000 0.460 139 N N -0.189 118.520 118.700 0.016 0.000 2.216 139 N HA -0.020 4.729 4.740 0.015 0.000 0.183 139 N C 1.570 177.051 175.510 -0.048 0.000 1.017 139 N CA 0.566 53.615 53.050 -0.001 0.000 0.861 139 N CB 0.030 38.528 38.487 0.018 0.000 0.986 139 N HN 0.134 nan 8.380 nan 0.000 0.428 140 I N -0.531 119.986 120.570 -0.088 0.000 2.179 140 I HA -0.272 3.906 4.170 0.015 0.000 0.242 140 I C 2.208 178.258 176.117 -0.111 0.000 1.088 140 I CA 1.018 62.248 61.300 -0.117 0.000 1.357 140 I CB -0.337 37.574 38.000 -0.148 0.000 1.051 140 I HN 0.407 nan 8.210 nan 0.000 0.409 141 W N 2.467 123.551 121.300 -0.360 0.000 2.379 141 W HA -0.201 4.468 4.660 0.015 0.000 0.307 141 W C 2.099 178.540 176.519 -0.130 0.000 1.200 141 W CA 1.609 58.788 57.345 -0.277 0.000 1.297 141 W CB -0.419 28.830 29.460 -0.352 0.000 1.140 141 W HN 0.194 nan 8.180 nan 0.000 0.507 142 N N 0.165 118.738 118.700 -0.212 0.000 2.348 142 N HA -0.226 4.523 4.740 0.015 0.000 0.185 142 N C 1.490 176.858 175.510 -0.237 0.000 1.019 142 N CA 1.183 54.094 53.050 -0.233 0.000 0.880 142 N CB -0.300 38.148 38.487 -0.065 0.000 0.965 142 N HN 0.378 nan 8.380 nan 0.000 0.437 143 Q N -0.282 119.399 119.800 -0.199 0.000 2.319 143 Q HA 0.134 4.483 4.340 0.015 0.000 0.202 143 Q C 0.534 176.423 176.000 -0.185 0.000 0.896 143 Q CA -0.073 55.636 55.803 -0.156 0.000 0.942 143 Q CB 0.881 29.563 28.738 -0.093 0.000 1.083 143 Q HN 0.364 nan 8.270 nan 0.000 0.510 144 G N 1.461 110.081 108.800 -0.299 0.000 2.295 144 G HA2 -0.266 3.703 3.960 0.015 0.000 0.287 144 G HA3 -0.266 3.703 3.960 0.015 0.000 0.287 144 G C 0.421 175.238 174.900 -0.139 0.000 1.055 144 G CA 0.220 45.139 45.100 -0.302 0.000 0.922 144 G HN 0.382 nan 8.290 nan 0.000 0.503 145 L N -1.200 119.972 121.223 -0.085 0.000 2.416 145 L HA 0.261 4.610 4.340 0.015 0.000 0.216 145 L C 1.496 178.409 176.870 0.072 0.000 1.098 145 L CA 0.872 55.706 54.840 -0.010 0.000 0.840 145 L CB 0.001 42.048 42.059 -0.020 0.000 0.981 145 L HN 0.437 nan 8.230 nan 0.000 0.462 146 V N -5.805 114.193 119.914 0.139 0.000 3.046 146 V HA 0.477 4.606 4.120 0.015 0.000 0.316 146 V C 0.626 176.907 176.094 0.312 0.000 1.104 146 V CA -0.568 61.889 62.300 0.261 0.000 1.006 146 V CB 1.775 33.833 31.823 0.393 0.000 1.058 146 V HN -0.059 nan 8.190 nan 0.000 0.440 147 S N 0.325 116.215 115.700 0.318 0.000 2.441 147 S HA 0.159 4.638 4.470 0.015 0.000 0.224 147 S C 0.593 175.457 174.600 0.441 0.000 1.043 147 S CA 0.354 58.750 58.200 0.326 0.000 0.948 147 S CB -0.120 63.205 63.200 0.210 0.000 0.810 147 S HN 0.858 nan 8.310 nan 0.000 0.504 148 Q N 1.482 121.498 119.800 0.360 0.000 2.290 148 Q HA 0.294 4.643 4.340 0.015 0.000 0.259 148 Q C -1.301 174.828 176.000 0.215 0.000 0.941 148 Q CA -0.338 55.610 55.803 0.243 0.000 0.912 148 Q CB 1.289 30.146 28.738 0.199 0.000 1.244 148 Q HN -0.031 nan 8.270 nan 0.000 0.441 149 D N 3.636 123.948 120.400 -0.146 0.000 3.085 149 D HA 0.219 4.867 4.640 0.015 0.000 0.243 149 D C -1.252 175.113 176.300 0.109 0.000 1.232 149 D CA -0.192 53.585 54.000 -0.373 0.000 0.913 149 D CB -0.386 39.585 40.800 -1.382 0.000 1.108 149 D HN 0.348 nan 8.370 nan 0.000 0.468 150 L N -1.227 120.173 121.223 0.296 0.000 2.479 150 L HA 0.810 5.158 4.340 0.015 0.000 0.255 150 L C -1.185 175.703 176.870 0.031 0.000 1.026 150 L CA -1.448 53.434 54.840 0.070 0.000 0.842 150 L CB 1.190 43.247 42.059 -0.003 0.000 1.444 150 L HN -0.099 nan 8.230 nan 0.000 0.409 151 F N -1.106 118.666 119.950 -0.297 0.000 2.613 151 F HA 0.960 5.496 4.527 0.015 0.000 0.310 151 F C -0.562 175.062 175.800 -0.294 0.000 1.085 151 F CA -0.485 57.276 58.000 -0.399 0.000 0.945 151 F CB 1.744 40.245 39.000 -0.832 0.000 1.298 151 F HN 0.821 nan 8.300 nan 0.000 0.455 152 S N 1.218 116.834 115.700 -0.139 0.000 2.548 152 S HA 0.885 5.364 4.470 0.015 0.000 0.286 152 S C -1.709 172.708 174.600 -0.305 0.000 1.098 152 S CA -0.773 57.241 58.200 -0.311 0.000 0.930 152 S CB 1.775 64.778 63.200 -0.328 0.000 1.070 152 S HN 0.820 nan 8.310 nan 0.000 0.480 153 V N 2.951 122.576 119.914 -0.482 0.000 2.531 153 V HA 0.498 4.627 4.120 0.015 0.000 0.301 153 V C -1.628 174.250 176.094 -0.360 0.000 1.034 153 V CA -0.646 61.455 62.300 -0.332 0.000 0.865 153 V CB 1.391 33.108 31.823 -0.177 0.000 0.995 153 V HN 0.931 nan 8.190 nan 0.000 0.424 154 Y N 6.069 126.181 120.300 -0.312 0.000 2.328 154 Y HA 0.706 5.265 4.550 0.016 0.000 0.333 154 Y C -0.994 174.743 175.900 -0.271 0.000 0.958 154 Y CA -1.082 56.887 58.100 -0.219 0.000 1.167 154 Y CB 1.333 39.551 38.460 -0.403 0.000 1.151 154 Y HN 0.529 nan 8.280 nan 0.000 0.470 155 L N 6.712 127.334 121.223 -1.002 0.000 2.305 155 L HA 0.467 4.815 4.340 0.015 0.000 0.284 155 L C 0.315 176.617 176.870 -0.947 0.000 1.013 155 L CA -0.907 53.354 54.840 -0.966 0.000 0.819 155 L CB 1.633 43.109 42.059 -0.970 0.000 1.227 155 L HN 0.771 nan 8.230 nan 0.000 0.417 156 S N 2.468 117.797 115.700 -0.619 0.000 2.600 156 S HA 0.684 5.163 4.470 0.015 0.000 0.265 156 S C 0.028 174.613 174.600 -0.025 0.000 1.325 156 S CA -0.550 57.501 58.200 -0.249 0.000 1.002 156 S CB 1.702 64.885 63.200 -0.028 0.000 0.921 156 S HN 0.680 nan 8.310 nan 0.000 0.554 157 A N 0.433 123.261 122.820 0.013 0.000 2.299 157 A HA 0.635 4.963 4.320 0.015 0.000 0.332 157 A C -0.105 177.487 177.584 0.013 0.000 1.131 157 A CA -0.640 51.410 52.037 0.023 0.000 0.844 157 A CB -0.011 18.996 19.000 0.011 0.000 1.251 157 A HN 0.936 nan 8.150 nan 0.000 0.486 158 D N 0.354 120.753 120.400 -0.003 0.000 2.697 158 D HA -0.182 4.467 4.640 0.015 0.000 0.235 158 D C -0.173 176.106 176.300 -0.035 0.000 1.167 158 D CA 1.835 55.823 54.000 -0.021 0.000 0.656 158 D CB -1.117 39.675 40.800 -0.013 0.000 1.025 158 D HN 0.732 nan 8.370 nan 0.000 0.419 159 D N -1.292 119.071 120.400 -0.061 0.000 3.070 159 D HA -0.233 4.416 4.640 0.015 0.000 0.220 159 D C 0.264 176.532 176.300 -0.054 0.000 1.176 159 D CA 1.305 55.252 54.000 -0.088 0.000 0.924 159 D CB -0.550 40.190 40.800 -0.099 0.000 1.124 159 D HN 0.585 nan 8.370 nan 0.000 0.411 160 Q N 0.252 120.040 119.800 -0.019 0.000 2.373 160 Q HA 0.376 4.725 4.340 0.015 0.000 0.255 160 Q C 0.388 176.397 176.000 0.015 0.000 0.980 160 Q CA 0.001 55.810 55.803 0.009 0.000 0.882 160 Q CB 0.975 29.736 28.738 0.040 0.000 1.249 160 Q HN 0.099 nan 8.270 nan 0.000 0.438 161 S N 0.026 115.740 115.700 0.022 0.000 2.580 161 S HA 0.319 4.798 4.470 0.015 0.000 0.266 161 S C 1.009 175.662 174.600 0.089 0.000 1.354 161 S CA 0.525 58.746 58.200 0.035 0.000 1.008 161 S CB 0.664 63.884 63.200 0.033 0.000 0.898 161 S HN 0.958 nan 8.310 nan 0.000 0.555 162 G N 0.360 109.222 108.800 0.104 0.000 2.255 162 G HA2 -0.204 3.765 3.960 0.015 0.000 0.196 162 G HA3 -0.204 3.765 3.960 0.015 0.000 0.196 162 G C 0.126 175.168 174.900 0.237 0.000 0.998 162 G CA -0.076 45.146 45.100 0.202 0.000 0.656 162 G HN 0.706 nan 8.290 nan 0.000 0.490 163 S N 0.406 116.143 115.700 0.062 0.000 2.552 163 S HA 0.466 4.945 4.470 0.015 0.000 0.289 163 S C 0.464 175.025 174.600 -0.065 0.000 1.304 163 S CA 0.623 58.757 58.200 -0.109 0.000 1.063 163 S CB 1.452 64.596 63.200 -0.093 0.000 0.848 163 S HN 1.683 nan 8.310 nan 0.000 0.499 164 V N 0.798 120.639 119.914 -0.120 0.000 3.049 164 V HA 0.778 4.907 4.120 0.015 0.000 0.309 164 V C -0.789 175.161 176.094 -0.240 0.000 1.148 164 V CA -0.966 61.249 62.300 -0.142 0.000 0.990 164 V CB 1.886 33.673 31.823 -0.060 0.000 1.039 164 V HN 0.462 nan 8.190 nan 0.000 0.430 165 V N 4.238 123.961 119.914 -0.318 0.000 2.417 165 V HA 0.547 4.676 4.120 0.015 0.000 0.291 165 V C -0.194 175.696 176.094 -0.341 0.000 1.024 165 V CA -0.312 61.727 62.300 -0.436 0.000 0.861 165 V CB 1.442 32.823 31.823 -0.737 0.000 0.985 165 V HN 0.784 nan 8.190 nan 0.000 0.436 166 I N 5.213 125.630 120.570 -0.255 0.000 2.328 166 I HA 0.410 4.589 4.170 0.015 0.000 0.287 166 I C -0.689 175.373 176.117 -0.093 0.000 1.012 166 I CA -0.169 61.098 61.300 -0.055 0.000 1.195 166 I CB 0.888 38.953 38.000 0.109 0.000 1.350 166 I HN 0.397 nan 8.210 nan 0.000 0.464 167 F N 3.987 124.028 119.950 0.151 0.000 2.424 167 F HA 0.425 4.961 4.527 0.014 0.000 0.356 167 F C 1.391 177.369 175.800 0.297 0.000 1.110 167 F CA -0.093 58.054 58.000 0.246 0.000 1.161 167 F CB 1.306 40.471 39.000 0.276 0.000 1.115 167 F HN 0.737 nan 8.300 nan 0.000 0.507 168 G N 2.291 111.416 108.800 0.541 0.000 2.246 168 G HA2 0.130 4.099 3.960 0.015 0.000 0.273 168 G HA3 0.130 4.099 3.960 0.015 0.000 0.273 168 G C 0.079 175.159 174.900 0.300 0.000 1.055 168 G CA -0.074 45.294 45.100 0.446 0.000 0.851 168 G HN 1.386 nan 8.290 nan 0.000 0.500 169 G N -1.573 107.377 108.800 0.250 0.000 2.368 169 G HA2 0.590 4.559 3.960 0.015 0.000 0.293 169 G HA3 0.590 4.559 3.960 0.015 0.000 0.293 169 G C -1.135 173.900 174.900 0.225 0.000 1.467 169 G CA -0.554 44.677 45.100 0.218 0.000 0.804 169 G HN 0.727 nan 8.290 nan 0.000 0.535 170 I N 0.262 120.984 120.570 0.254 0.000 2.693 170 I HA 0.483 4.662 4.170 0.015 0.000 0.303 170 I C -1.244 175.053 176.117 0.300 0.000 1.025 170 I CA -0.754 60.758 61.300 0.354 0.000 1.086 170 I CB 2.505 40.720 38.000 0.358 0.000 1.268 170 I HN 0.389 nan 8.210 nan 0.000 0.440 171 D N 2.253 122.861 120.400 0.346 0.000 2.473 171 D HA 0.163 4.812 4.640 0.015 0.000 0.253 171 D C 0.656 176.894 176.300 -0.104 0.000 1.233 171 D CA -0.333 53.748 54.000 0.135 0.000 0.908 171 D CB 1.541 42.476 40.800 0.224 0.000 1.170 171 D HN 0.495 nan 8.370 nan 0.000 0.558 172 S N 1.464 117.013 115.700 -0.252 0.000 2.555 172 S HA -0.143 4.336 4.470 0.015 0.000 0.230 172 S C 1.736 175.834 174.600 -0.836 0.000 0.978 172 S CA 0.913 58.658 58.200 -0.759 0.000 0.934 172 S CB -0.280 62.573 63.200 -0.579 0.000 0.766 172 S HN 0.364 nan 8.310 nan 0.000 0.533 173 S N 0.499 115.819 115.700 -0.633 0.000 2.419 173 S HA -0.079 4.400 4.470 0.015 0.000 0.233 173 S C 1.426 175.575 174.600 -0.752 0.000 1.016 173 S CA 0.514 58.317 58.200 -0.662 0.000 0.974 173 S CB -1.000 61.786 63.200 -0.689 0.000 0.786 173 S HN 0.701 nan 8.310 nan 0.000 0.492 174 Y N 1.527 121.481 120.300 -0.578 0.000 2.519 174 Y HA 0.230 4.790 4.550 0.016 0.000 0.287 174 Y C 0.849 176.497 175.900 -0.420 0.000 1.128 174 Y CA -0.177 57.552 58.100 -0.617 0.000 1.282 174 Y CB 0.028 38.008 38.460 -0.800 0.000 1.027 174 Y HN 0.568 nan 8.280 nan 0.000 0.551 175 Y N -3.182 116.887 120.300 -0.385 0.000 2.605 175 Y HA 0.683 5.242 4.550 0.015 0.000 0.343 175 Y C -0.571 175.232 175.900 -0.163 0.000 1.036 175 Y CA -1.897 56.066 58.100 -0.229 0.000 1.065 175 Y CB 1.264 39.596 38.460 -0.214 0.000 1.288 175 Y HN -0.370 nan 8.280 nan 0.000 0.481 176 T N 1.441 116.065 114.554 0.118 0.000 2.855 176 T HA 0.633 4.992 4.350 0.015 0.000 0.281 176 T C 0.307 175.097 174.700 0.152 0.000 1.007 176 T CA 0.600 62.724 62.100 0.041 0.000 1.009 176 T CB 0.380 69.249 68.868 0.002 0.000 0.983 176 T HN 1.858 nan 8.240 nan 0.000 0.455 177 G N 3.097 111.947 108.800 0.083 0.000 2.553 177 G HA2 -0.113 3.856 3.960 0.015 0.000 0.242 177 G HA3 -0.113 3.856 3.960 0.015 0.000 0.242 177 G C -0.105 174.913 174.900 0.197 0.000 1.277 177 G CA -0.043 45.117 45.100 0.100 0.000 0.910 177 G HN 1.782 nan 8.290 nan 0.000 0.576 178 S N -0.800 114.988 115.700 0.147 0.000 2.578 178 S HA 0.758 5.237 4.470 0.015 0.000 0.301 178 S C 0.112 174.701 174.600 -0.018 0.000 1.091 178 S CA -0.685 57.605 58.200 0.150 0.000 1.032 178 S CB 1.893 65.155 63.200 0.104 0.000 1.064 178 S HN 1.029 nan 8.310 nan 0.000 0.508 179 L N 2.809 123.923 121.223 -0.182 0.000 2.540 179 L HA 0.152 4.501 4.340 0.015 0.000 0.276 179 L C 0.316 176.897 176.870 -0.482 0.000 1.212 179 L CA 0.029 54.553 54.840 -0.527 0.000 0.893 179 L CB -0.001 41.544 42.059 -0.858 0.000 1.138 179 L HN 0.655 nan 8.230 nan 0.000 0.491 180 N N 3.189 121.634 118.700 -0.425 0.000 2.426 180 N HA 0.214 4.963 4.740 0.015 0.000 0.275 180 N C -1.181 174.107 175.510 -0.370 0.000 1.019 180 N CA -0.335 52.572 53.050 -0.239 0.000 0.941 180 N CB 1.112 39.589 38.487 -0.016 0.000 1.123 180 N HN 0.415 nan 8.380 nan 0.000 0.486 181 W N 1.441 122.732 121.300 -0.014 0.000 2.361 181 W HA 0.447 5.116 4.660 0.015 0.000 0.309 181 W C -0.197 176.309 176.519 -0.023 0.000 1.122 181 W CA -0.749 56.575 57.345 -0.035 0.000 1.208 181 W CB 1.103 30.549 29.460 -0.023 0.000 1.246 181 W HN 0.016 nan 8.180 nan 0.000 0.490 182 V N 5.686 125.725 119.914 0.208 0.000 2.444 182 V HA 0.373 4.502 4.120 0.015 0.000 0.294 182 V C -1.922 174.248 176.094 0.126 0.000 1.022 182 V CA -2.454 59.909 62.300 0.106 0.000 0.850 182 V CB 1.708 33.533 31.823 0.002 0.000 0.992 182 V HN 0.300 nan 8.190 nan 0.000 0.426 183 P HA 0.160 nan 4.420 nan 0.000 0.276 183 P C -0.277 177.080 177.300 0.094 0.000 1.230 183 P CA -0.004 63.152 63.100 0.093 0.000 0.776 183 P CB 1.144 32.879 31.700 0.058 0.000 0.888 184 V N 3.852 123.839 119.914 0.122 0.000 2.529 184 V HA -0.027 4.101 4.120 0.015 0.000 0.292 184 V C 2.181 178.288 176.094 0.022 0.000 1.028 184 V CA 0.908 63.269 62.300 0.102 0.000 1.074 184 V CB 0.048 31.944 31.823 0.122 0.000 0.958 184 V HN 0.758 nan 8.190 nan 0.000 0.481 185 T N 2.748 117.313 114.554 0.018 0.000 2.809 185 T HA 0.042 4.401 4.350 0.015 0.000 0.260 185 T C 0.488 175.162 174.700 -0.042 0.000 1.039 185 T CA 0.482 62.579 62.100 -0.004 0.000 1.141 185 T CB 0.120 68.996 68.868 0.012 0.000 0.869 185 T HN 0.327 nan 8.240 nan 0.000 0.437 186 V N 1.955 121.833 119.914 -0.059 0.000 2.531 186 V HA 0.368 4.497 4.120 0.015 0.000 0.301 186 V C -0.770 175.173 176.094 -0.253 0.000 1.034 186 V CA -1.084 61.147 62.300 -0.116 0.000 0.865 186 V CB 1.892 33.685 31.823 -0.049 0.000 0.995 186 V HN 0.399 nan 8.190 nan 0.000 0.424 187 E N 3.366 123.305 120.200 -0.435 0.000 1.893 187 E HA 0.524 4.883 4.350 0.015 0.000 0.269 187 E C 0.672 176.835 176.600 -0.728 0.000 1.129 187 E CA 0.269 56.097 56.400 -0.954 0.000 0.904 187 E CB 1.049 30.128 29.700 -1.035 0.000 1.077 187 E HN 0.920 nan 8.360 nan 0.000 0.407 188 G N 2.496 110.959 108.800 -0.562 0.000 3.125 188 G HA2 0.004 3.973 3.960 0.015 0.000 0.136 188 G HA3 0.004 3.973 3.960 0.015 0.000 0.136 188 G C -0.620 174.102 174.900 -0.296 0.000 1.411 188 G CA -0.326 44.552 45.100 -0.369 0.000 1.130 188 G HN 0.303 nan 8.290 nan 0.000 0.701 189 Y N -0.182 120.137 120.300 0.032 0.000 2.260 189 Y HA 0.478 5.036 4.550 0.014 0.000 0.339 189 Y C -0.115 175.860 175.900 0.126 0.000 1.317 189 Y CA -0.659 57.515 58.100 0.122 0.000 1.514 189 Y CB 0.423 38.963 38.460 0.134 0.000 1.382 189 Y HN 0.284 nan 8.280 nan 0.000 0.581 190 W N 1.908 123.466 121.300 0.430 0.000 1.836 190 W HA 0.306 4.974 4.660 0.014 0.000 0.449 190 W C -0.108 176.555 176.519 0.239 0.000 0.787 190 W CA -0.235 57.336 57.345 0.375 0.000 1.729 190 W CB -0.140 29.589 29.460 0.447 0.000 1.802 190 W HN 0.270 nan 8.180 nan 0.000 0.257 191 Q N 3.999 123.998 119.800 0.331 0.000 2.257 191 Q HA 0.596 4.945 4.340 0.015 0.000 0.255 191 Q C -0.195 175.884 176.000 0.132 0.000 0.920 191 Q CA -0.502 55.422 55.803 0.201 0.000 0.927 191 Q CB 1.004 29.843 28.738 0.167 0.000 1.229 191 Q HN 0.586 nan 8.270 nan 0.000 0.433 192 I N -0.820 119.798 120.570 0.080 0.000 3.145 192 I HA 0.607 4.786 4.170 0.015 0.000 0.313 192 I C -0.779 175.342 176.117 0.007 0.000 1.122 192 I CA -1.023 60.297 61.300 0.033 0.000 0.987 192 I CB 2.495 40.488 38.000 -0.011 0.000 1.236 192 I HN 0.298 nan 8.210 nan 0.000 0.453 193 T N 2.523 117.075 114.554 -0.004 0.000 2.799 193 T HA 0.469 4.828 4.350 0.015 0.000 0.286 193 T C -0.269 174.406 174.700 -0.040 0.000 0.973 193 T CA -0.361 61.730 62.100 -0.015 0.000 1.035 193 T CB 1.502 70.367 68.868 -0.004 0.000 0.932 193 T HN 0.377 nan 8.240 nan 0.000 0.469 194 V N 4.300 124.176 119.914 -0.064 0.000 2.350 194 V HA 0.149 4.278 4.120 0.015 0.000 0.276 194 V C 0.758 176.807 176.094 -0.075 0.000 1.028 194 V CA -0.497 61.759 62.300 -0.074 0.000 0.860 194 V CB 1.329 33.081 31.823 -0.118 0.000 0.990 194 V HN 0.862 nan 8.190 nan 0.000 0.453 195 D N 2.743 123.119 120.400 -0.039 0.000 2.117 195 D HA -0.040 4.609 4.640 0.015 0.000 0.197 195 D C 0.927 177.185 176.300 -0.071 0.000 0.987 195 D CA 1.560 55.537 54.000 -0.039 0.000 0.829 195 D CB 0.255 41.047 40.800 -0.014 0.000 0.961 195 D HN 0.713 nan 8.370 nan 0.000 0.460 196 S N -1.248 114.396 115.700 -0.094 0.000 2.578 196 S HA 0.542 5.020 4.470 0.015 0.000 0.272 196 S C -1.181 173.286 174.600 -0.221 0.000 1.145 196 S CA -1.011 57.101 58.200 -0.147 0.000 0.835 196 S CB 1.096 64.231 63.200 -0.109 0.000 1.104 196 S HN 0.011 nan 8.310 nan 0.000 0.458 197 I N 2.321 122.702 120.570 -0.315 0.000 2.382 197 I HA 0.522 4.701 4.170 0.015 0.000 0.286 197 I C -0.005 175.924 176.117 -0.312 0.000 1.002 197 I CA -0.302 60.718 61.300 -0.467 0.000 1.135 197 I CB 1.962 39.562 38.000 -0.667 0.000 1.288 197 I HN 0.921 nan 8.210 nan 0.000 0.448 198 T N 3.285 117.680 114.554 -0.264 0.000 2.924 198 T HA 0.772 5.131 4.350 0.015 0.000 0.291 198 T C -0.579 174.039 174.700 -0.138 0.000 1.045 198 T CA -0.860 61.142 62.100 -0.163 0.000 1.015 198 T CB 2.446 71.253 68.868 -0.102 0.000 1.103 198 T HN 0.531 nan 8.240 nan 0.000 0.496 199 M N 2.713 122.255 119.600 -0.095 0.000 2.224 199 M HA 0.363 4.852 4.480 0.015 0.000 0.281 199 M C -0.846 175.436 176.300 -0.030 0.000 1.025 199 M CA -0.345 54.922 55.300 -0.055 0.000 0.954 199 M CB 1.130 33.686 32.600 -0.073 0.000 1.639 199 M HN 0.867 nan 8.290 nan 0.000 0.461 200 N N 3.107 121.803 118.700 -0.007 0.000 2.727 200 N HA -0.178 4.571 4.740 0.015 0.000 0.249 200 N C 0.579 176.082 175.510 -0.012 0.000 1.048 200 N CA 1.694 54.742 53.050 -0.003 0.000 0.714 200 N CB -1.303 37.185 38.487 0.002 0.000 0.959 200 N HN 1.219 nan 8.380 nan 0.000 0.544 201 G N -0.887 107.901 108.800 -0.019 0.000 2.155 201 G HA2 -0.345 3.624 3.960 0.015 0.000 0.257 201 G HA3 -0.345 3.624 3.960 0.015 0.000 0.257 201 G C -0.173 174.709 174.900 -0.032 0.000 0.983 201 G CA 0.900 45.986 45.100 -0.024 0.000 0.676 201 G HN 0.696 nan 8.290 nan 0.000 0.528 202 E N 0.229 120.406 120.200 -0.039 0.000 2.176 202 E HA 0.707 5.066 4.350 0.015 0.000 0.267 202 E C 0.366 176.926 176.600 -0.067 0.000 0.893 202 E CA 0.009 56.382 56.400 -0.045 0.000 0.761 202 E CB 1.077 30.754 29.700 -0.037 0.000 1.133 202 E HN 0.939 nan 8.360 nan 0.000 0.409 203 A N 5.455 128.233 122.820 -0.069 0.000 2.484 203 A HA 0.202 4.531 4.320 0.015 0.000 0.268 203 A C 1.084 178.616 177.584 -0.087 0.000 1.114 203 A CA 0.082 52.065 52.037 -0.090 0.000 0.780 203 A CB -0.690 18.264 19.000 -0.078 0.000 1.061 203 A HN 0.802 nan 8.150 nan 0.000 0.505 204 I N -0.187 120.312 120.570 -0.118 0.000 3.462 204 I HA 0.545 4.724 4.170 0.015 0.000 0.290 204 I C 0.707 176.773 176.117 -0.085 0.000 1.236 204 I CA 0.656 61.891 61.300 -0.109 0.000 1.418 204 I CB 0.102 38.014 38.000 -0.147 0.000 1.102 204 I HN 0.550 nan 8.210 nan 0.000 0.441 205 A N -0.164 122.588 122.820 -0.114 0.000 2.610 205 A HA 0.488 4.817 4.320 0.015 0.000 0.291 205 A C 0.145 177.637 177.584 -0.154 0.000 1.086 205 A CA 0.011 52.009 52.037 -0.065 0.000 0.677 205 A CB 0.693 19.709 19.000 0.027 0.000 1.278 205 A HN 0.574 nan 8.150 nan 0.000 0.414 206 c N 0.271 118.812 118.600 -0.097 0.000 4.056 206 c HA -0.054 4.525 4.570 0.015 0.000 0.302 206 c C 1.644 175.660 174.090 -0.123 0.000 1.356 206 c CA 0.930 57.170 56.329 -0.148 0.000 2.074 206 c CB -2.675 39.593 42.510 -0.402 0.000 1.328 206 c HN 2.285 nan 8.230 nan 0.000 0.684 207 A N 0.306 123.083 122.820 -0.072 0.000 1.969 207 A HA -0.046 4.283 4.320 0.015 0.000 0.218 207 A C 1.797 179.352 177.584 -0.048 0.000 1.169 207 A CA 1.870 53.871 52.037 -0.060 0.000 0.635 207 A CB -0.218 18.758 19.000 -0.039 0.000 0.810 207 A HN 0.910 nan 8.150 nan 0.000 0.445 208 E N -0.939 119.239 120.200 -0.037 0.000 2.685 208 E HA 0.414 4.773 4.350 0.015 0.000 0.208 208 E C 0.269 176.852 176.600 -0.028 0.000 0.996 208 E CA 0.046 56.430 56.400 -0.026 0.000 1.054 208 E CB 0.156 29.848 29.700 -0.013 0.000 1.075 208 E HN 0.676 nan 8.360 nan 0.000 0.460 209 G N 1.055 109.825 108.800 -0.050 0.000 2.730 209 G HA2 -0.169 3.800 3.960 0.015 0.000 0.686 209 G HA3 -0.169 3.800 3.960 0.015 0.000 0.686 209 G C -0.225 174.646 174.900 -0.048 0.000 1.343 209 G CA -0.718 44.349 45.100 -0.055 0.000 0.826 209 G HN 0.488 nan 8.290 nan 0.000 0.582 210 c N -0.843 117.720 118.600 -0.062 0.000 3.312 210 c HA 0.836 5.415 4.570 0.015 0.000 0.332 210 c C -0.738 173.350 174.090 -0.003 0.000 1.340 210 c CA -1.240 55.076 56.329 -0.022 0.000 1.265 210 c CB 1.789 44.259 42.510 -0.066 0.000 1.563 210 c HN 1.089 nan 8.230 nan 0.000 0.471 211 Q N 1.130 120.981 119.800 0.085 0.000 2.278 211 Q HA 0.716 5.065 4.340 0.015 0.000 0.257 211 Q C -0.035 176.052 176.000 0.144 0.000 0.928 211 Q CA 0.277 56.134 55.803 0.090 0.000 0.932 211 Q CB 1.823 30.617 28.738 0.093 0.000 1.221 211 Q HN 1.166 nan 8.270 nan 0.000 0.434 212 A N 3.081 125.948 122.820 0.078 0.000 2.454 212 A HA 0.835 5.164 4.320 0.015 0.000 0.302 212 A C -0.568 177.043 177.584 0.046 0.000 1.079 212 A CA -0.802 51.284 52.037 0.081 0.000 0.731 212 A CB 1.082 20.078 19.000 -0.005 0.000 1.299 212 A HN 0.751 nan 8.150 nan 0.000 0.413 213 I N -1.015 119.577 120.570 0.038 0.000 2.562 213 I HA 0.780 4.959 4.170 0.015 0.000 0.301 213 I C -1.003 175.147 176.117 0.054 0.000 1.003 213 I CA -1.051 60.298 61.300 0.082 0.000 1.127 213 I CB 2.089 40.125 38.000 0.059 0.000 1.304 213 I HN 0.182 nan 8.210 nan 0.000 0.446 214 V N 4.131 124.138 119.914 0.154 0.000 2.304 214 V HA 0.302 4.431 4.120 0.015 0.000 0.269 214 V C -0.693 175.540 176.094 0.231 0.000 1.036 214 V CA 0.052 62.426 62.300 0.124 0.000 0.840 214 V CB 0.531 32.417 31.823 0.104 0.000 1.036 214 V HN 0.736 nan 8.190 nan 0.000 0.466 215 D N 3.366 123.842 120.400 0.127 0.000 2.440 215 D HA 0.208 4.857 4.640 0.015 0.000 0.252 215 D C 1.291 177.630 176.300 0.065 0.000 1.180 215 D CA -0.143 53.924 54.000 0.112 0.000 0.894 215 D CB 2.028 42.879 40.800 0.084 0.000 1.111 215 D HN 0.565 nan 8.370 nan 0.000 0.544 216 T N -0.099 114.477 114.554 0.037 0.000 3.007 216 T HA 0.013 4.372 4.350 0.015 0.000 0.270 216 T C 1.651 176.362 174.700 0.017 0.000 1.107 216 T CA 0.793 62.883 62.100 -0.017 0.000 1.118 216 T CB 0.074 68.893 68.868 -0.082 0.000 0.889 216 T HN 0.314 nan 8.240 nan 0.000 0.506 217 G N 0.392 109.213 108.800 0.035 0.000 2.939 217 G HA2 0.230 4.199 3.960 0.015 0.000 0.210 217 G HA3 0.230 4.199 3.960 0.015 0.000 0.210 217 G C 0.367 175.301 174.900 0.056 0.000 1.160 217 G CA -0.133 44.986 45.100 0.031 0.000 0.770 217 G HN 0.494 nan 8.290 nan 0.000 0.543 218 T N 0.540 115.131 114.554 0.061 0.000 2.795 218 T HA 0.372 4.731 4.350 0.015 0.000 0.282 218 T C 1.244 175.990 174.700 0.077 0.000 0.980 218 T CA -0.377 61.757 62.100 0.058 0.000 1.012 218 T CB 1.863 70.751 68.868 0.034 0.000 0.936 218 T HN 0.025 nan 8.240 nan 0.000 0.457 219 S N 2.613 118.368 115.700 0.091 0.000 2.357 219 S HA 0.113 4.591 4.470 0.015 0.000 0.221 219 S C 0.913 175.557 174.600 0.073 0.000 1.031 219 S CA 0.705 58.972 58.200 0.112 0.000 0.982 219 S CB -0.109 63.164 63.200 0.121 0.000 0.853 219 S HN 0.479 nan 8.310 nan 0.000 0.458 220 L N 0.719 121.968 121.223 0.043 0.000 2.335 220 L HA 0.454 4.803 4.340 0.015 0.000 0.268 220 L C -0.691 176.159 176.870 -0.033 0.000 1.016 220 L CA -1.067 53.774 54.840 0.002 0.000 0.805 220 L CB 0.382 42.448 42.059 0.012 0.000 1.311 220 L HN 0.106 nan 8.230 nan 0.000 0.456 221 L N 1.348 122.500 121.223 -0.119 0.000 2.295 221 L HA 0.269 4.618 4.340 0.015 0.000 0.288 221 L C 0.368 177.238 176.870 0.001 0.000 1.079 221 L CA 0.301 55.068 54.840 -0.122 0.000 0.830 221 L CB 0.505 42.291 42.059 -0.456 0.000 1.200 221 L HN 0.646 nan 8.230 nan 0.000 0.438 222 T N 0.663 115.240 114.554 0.038 0.000 2.888 222 T HA 0.949 5.307 4.350 0.015 0.000 0.284 222 T C -0.014 174.593 174.700 -0.155 0.000 1.017 222 T CA -0.354 61.735 62.100 -0.019 0.000 1.022 222 T CB 2.031 70.866 68.868 -0.055 0.000 1.013 222 T HN 0.667 nan 8.240 nan 0.000 0.465 223 G N 1.478 110.017 108.800 -0.433 0.000 2.687 223 G HA2 0.686 4.655 3.960 0.015 0.000 0.291 223 G HA3 0.686 4.655 3.960 0.015 0.000 0.291 223 G C -3.354 171.102 174.900 -0.740 0.000 1.420 223 G CA -1.641 42.752 45.100 -1.178 0.000 0.796 223 G HN 0.641 nan 8.290 nan 0.000 0.485 224 P HA 0.093 nan 4.420 nan 0.000 0.267 224 P C 1.421 178.575 177.300 -0.244 0.000 1.200 224 P CA 0.332 63.227 63.100 -0.343 0.000 0.772 224 P CB 0.731 32.298 31.700 -0.221 0.000 0.855 225 T N -1.454 113.015 114.554 -0.141 0.000 2.759 225 T HA -0.169 4.190 4.350 0.015 0.000 0.269 225 T C 1.644 176.309 174.700 -0.058 0.000 1.042 225 T CA 1.857 63.906 62.100 -0.086 0.000 1.140 225 T CB -1.067 67.769 68.868 -0.054 0.000 0.864 225 T HN 0.241 nan 8.240 nan 0.000 0.455 226 S N 2.740 118.414 115.700 -0.044 0.000 2.357 226 S HA 0.061 4.540 4.470 0.015 0.000 0.221 226 S C -0.369 174.232 174.600 0.002 0.000 1.031 226 S CA 1.070 59.261 58.200 -0.015 0.000 0.982 226 S CB -1.187 62.012 63.200 -0.002 0.000 0.853 226 S HN 0.464 nan 8.310 nan 0.000 0.458 227 P HA -0.015 nan 4.420 nan 0.000 0.217 227 P C 1.275 178.614 177.300 0.064 0.000 1.150 227 P CA 0.779 63.939 63.100 0.100 0.000 0.832 227 P CB -0.104 31.769 31.700 0.288 0.000 0.787 228 I N -0.292 120.271 120.570 -0.011 0.000 2.226 228 I HA -0.188 3.991 4.170 0.015 0.000 0.245 228 I C 2.202 178.303 176.117 -0.027 0.000 1.100 228 I CA 1.556 62.845 61.300 -0.018 0.000 1.374 228 I CB -1.729 36.249 38.000 -0.037 0.000 1.057 228 I HN -0.085 nan 8.210 nan 0.000 0.413 229 A N 1.364 124.172 122.820 -0.020 0.000 1.940 229 A HA -0.228 4.101 4.320 0.015 0.000 0.219 229 A C 2.045 179.614 177.584 -0.025 0.000 1.176 229 A CA 1.866 53.894 52.037 -0.015 0.000 0.631 229 A CB -0.660 18.335 19.000 -0.010 0.000 0.814 229 A HN 0.471 nan 8.150 nan 0.000 0.446 230 N N 0.200 118.884 118.700 -0.027 0.000 2.142 230 N HA -0.080 4.668 4.740 0.015 0.000 0.186 230 N C 1.681 177.141 175.510 -0.084 0.000 1.023 230 N CA 1.579 54.605 53.050 -0.039 0.000 0.852 230 N CB -0.483 37.989 38.487 -0.025 0.000 0.998 230 N HN 0.574 nan 8.380 nan 0.000 0.424 231 I N 1.615 122.104 120.570 -0.134 0.000 2.286 231 I HA -0.250 3.929 4.170 0.015 0.000 0.248 231 I C 2.308 178.280 176.117 -0.242 0.000 1.115 231 I CA 0.961 62.088 61.300 -0.289 0.000 1.392 231 I CB -0.204 37.464 38.000 -0.554 0.000 1.065 231 I HN 0.070 nan 8.210 nan 0.000 0.418 232 Q N 0.488 120.208 119.800 -0.133 0.000 2.061 232 Q HA -0.159 4.190 4.340 0.015 0.000 0.204 232 Q C 2.454 178.442 176.000 -0.021 0.000 0.984 232 Q CA 1.869 57.647 55.803 -0.042 0.000 0.846 232 Q CB -0.596 28.145 28.738 0.006 0.000 0.902 232 Q HN 0.467 nan 8.270 nan 0.000 0.421 233 S N 1.575 117.259 115.700 -0.028 0.000 2.383 233 S HA -0.113 4.366 4.470 0.015 0.000 0.227 233 S C 1.400 175.989 174.600 -0.017 0.000 1.026 233 S CA 1.174 59.366 58.200 -0.014 0.000 0.981 233 S CB -0.155 63.036 63.200 -0.015 0.000 0.818 233 S HN 0.332 nan 8.310 nan 0.000 0.472 234 D N 1.842 122.216 120.400 -0.043 0.000 2.178 234 D HA -0.039 4.610 4.640 0.015 0.000 0.202 234 D C 1.700 177.995 176.300 -0.008 0.000 0.974 234 D CA 0.866 54.841 54.000 -0.041 0.000 0.841 234 D CB -0.226 40.523 40.800 -0.085 0.000 0.953 234 D HN 0.615 nan 8.370 nan 0.000 0.478 235 I N -3.950 116.622 120.570 0.004 0.000 3.956 235 I HA 0.368 4.546 4.170 0.015 0.000 0.333 235 I C 1.075 177.247 176.117 0.092 0.000 1.302 235 I CA 0.246 61.599 61.300 0.089 0.000 1.122 235 I CB 0.251 38.354 38.000 0.172 0.000 1.013 235 I HN -0.056 nan 8.210 nan 0.000 0.405 236 G N 1.949 110.781 108.800 0.054 0.000 2.176 236 G HA2 -0.209 3.760 3.960 0.015 0.000 0.252 236 G HA3 -0.209 3.760 3.960 0.015 0.000 0.252 236 G C 0.320 175.253 174.900 0.055 0.000 1.024 236 G CA 0.038 45.167 45.100 0.048 0.000 0.755 236 G HN 0.938 nan 8.290 nan 0.000 0.507 237 A N 0.225 123.082 122.820 0.061 0.000 2.409 237 A HA 0.735 5.064 4.320 0.015 0.000 0.267 237 A C 0.820 178.432 177.584 0.048 0.000 1.127 237 A CA 0.815 52.893 52.037 0.067 0.000 0.795 237 A CB 0.458 19.511 19.000 0.088 0.000 1.061 237 A HN 1.984 nan 8.150 nan 0.000 0.502 238 S N 1.970 117.697 115.700 0.045 0.000 2.537 238 S HA 0.487 4.966 4.470 0.015 0.000 0.301 238 S C -0.401 174.221 174.600 0.038 0.000 1.092 238 S CA -0.718 57.504 58.200 0.036 0.000 1.048 238 S CB 1.392 64.610 63.200 0.029 0.000 1.053 238 S HN 0.741 nan 8.310 nan 0.000 0.501 239 E N 2.393 122.613 120.200 0.032 0.000 2.104 239 E HA 0.103 4.462 4.350 0.015 0.000 0.278 239 E C 0.142 176.759 176.600 0.028 0.000 1.127 239 E CA -0.489 55.930 56.400 0.031 0.000 0.897 239 E CB 0.223 29.939 29.700 0.027 0.000 1.043 239 E HN 0.682 nan 8.360 nan 0.000 0.410 240 N N 2.434 121.152 118.700 0.030 0.000 2.381 240 N HA -0.003 4.746 4.740 0.015 0.000 0.254 240 N C 0.283 175.807 175.510 0.023 0.000 1.264 240 N CA -0.151 52.915 53.050 0.026 0.000 0.942 240 N CB 1.124 39.628 38.487 0.027 0.000 1.190 240 N HN 0.207 nan 8.380 nan 0.000 0.495 241 S N -0.123 115.589 115.700 0.020 0.000 2.440 241 S HA -0.148 4.331 4.470 0.015 0.000 0.238 241 S C 0.237 174.848 174.600 0.019 0.000 1.010 241 S CA 1.526 59.736 58.200 0.018 0.000 0.972 241 S CB -0.327 62.882 63.200 0.016 0.000 0.774 241 S HN 0.735 nan 8.310 nan 0.000 0.501 242 D N -0.525 119.887 120.400 0.021 0.000 2.360 242 D HA 0.370 5.019 4.640 0.015 0.000 0.210 242 D C 1.413 177.728 176.300 0.025 0.000 1.047 242 D CA 0.630 54.643 54.000 0.021 0.000 0.854 242 D CB 0.421 41.233 40.800 0.020 0.000 0.936 242 D HN 0.412 nan 8.370 nan 0.000 0.514 243 G N 0.220 109.036 108.800 0.027 0.000 2.316 243 G HA2 -0.197 3.772 3.960 0.015 0.000 0.203 243 G HA3 -0.197 3.772 3.960 0.015 0.000 0.203 243 G C -0.217 174.705 174.900 0.036 0.000 0.999 243 G CA -0.511 44.607 45.100 0.030 0.000 0.649 243 G HN 0.201 nan 8.290 nan 0.000 0.489 244 D N 1.466 121.889 120.400 0.038 0.000 2.362 244 D HA 0.402 5.051 4.640 0.015 0.000 0.242 244 D C 0.702 177.032 176.300 0.049 0.000 1.132 244 D CA 0.259 54.286 54.000 0.045 0.000 0.907 244 D CB 0.613 41.439 40.800 0.043 0.000 1.195 244 D HN 0.044 nan 8.370 nan 0.000 0.429 245 M N 2.190 121.827 119.600 0.061 0.000 2.152 245 M HA 0.170 4.659 4.480 0.015 0.000 0.354 245 M C -0.376 175.972 176.300 0.078 0.000 1.173 245 M CA -0.727 54.615 55.300 0.070 0.000 1.110 245 M CB 0.658 33.309 32.600 0.086 0.000 1.366 245 M HN 0.152 nan 8.290 nan 0.000 0.415 246 V N 2.331 122.284 119.914 0.065 0.000 2.612 246 V HA 0.868 4.997 4.120 0.015 0.000 0.301 246 V C -0.186 175.947 176.094 0.065 0.000 1.046 246 V CA -0.704 61.633 62.300 0.062 0.000 0.946 246 V CB 1.908 33.759 31.823 0.046 0.000 1.003 246 V HN 0.461 nan 8.190 nan 0.000 0.459 247 V N 2.589 122.544 119.914 0.068 0.000 2.823 247 V HA 0.487 4.616 4.120 0.015 0.000 0.312 247 V C 0.422 176.543 176.094 0.046 0.000 1.072 247 V CA -0.414 61.925 62.300 0.065 0.000 0.937 247 V CB 1.985 33.861 31.823 0.089 0.000 1.013 247 V HN 1.119 nan 8.190 nan 0.000 0.430 248 S N 1.658 117.381 115.700 0.038 0.000 2.515 248 S HA -0.019 4.460 4.470 0.015 0.000 0.285 248 S C 1.347 175.960 174.600 0.021 0.000 1.265 248 S CA -0.367 57.849 58.200 0.026 0.000 1.079 248 S CB -0.070 63.144 63.200 0.023 0.000 0.877 248 S HN 0.864 nan 8.310 nan 0.000 0.493 249 c N 4.305 122.914 118.600 0.016 0.000 2.403 249 c HA -0.085 4.494 4.570 0.015 0.000 0.279 249 c C 2.839 176.930 174.090 0.002 0.000 1.269 249 c CA 1.113 57.446 56.329 0.007 0.000 1.774 249 c CB -1.789 40.724 42.510 0.004 0.000 1.993 249 c HN 0.943 nan 8.230 nan 0.000 0.496 250 S N 1.168 116.872 115.700 0.005 0.000 2.383 250 S HA -0.135 4.344 4.470 0.015 0.000 0.229 250 S C 2.130 176.732 174.600 0.003 0.000 1.030 250 S CA 1.378 59.580 58.200 0.004 0.000 1.002 250 S CB -0.406 62.797 63.200 0.007 0.000 0.829 250 S HN 0.771 nan 8.310 nan 0.000 0.467 251 A N 1.136 123.961 122.820 0.008 0.000 2.121 251 A HA 0.059 4.388 4.320 0.015 0.000 0.218 251 A C 1.906 179.491 177.584 0.001 0.000 1.154 251 A CA 0.629 52.674 52.037 0.012 0.000 0.679 251 A CB -0.730 18.286 19.000 0.026 0.000 0.795 251 A HN 0.503 nan 8.150 nan 0.000 0.458 252 I N 0.840 121.400 120.570 -0.018 0.000 2.248 252 I HA -0.314 3.865 4.170 0.015 0.000 0.248 252 I C 2.759 178.852 176.117 -0.041 0.000 1.107 252 I CA 1.714 62.983 61.300 -0.052 0.000 1.373 252 I CB -0.300 37.664 38.000 -0.060 0.000 1.055 252 I HN 0.506 nan 8.210 nan 0.000 0.418 253 S N -0.251 115.437 115.700 -0.021 0.000 2.474 253 S HA -0.116 4.363 4.470 0.015 0.000 0.235 253 S C 1.806 176.405 174.600 -0.001 0.000 0.997 253 S CA 1.100 59.293 58.200 -0.012 0.000 0.949 253 S CB -0.411 62.785 63.200 -0.007 0.000 0.766 253 S HN 0.574 nan 8.310 nan 0.000 0.517 254 S N -0.102 115.601 115.700 0.005 0.000 2.540 254 S HA 0.419 4.898 4.470 0.015 0.000 0.222 254 S C 0.324 174.942 174.600 0.031 0.000 1.008 254 S CA -0.686 57.524 58.200 0.017 0.000 0.939 254 S CB -0.391 62.819 63.200 0.017 0.000 0.865 254 S HN 0.403 nan 8.310 nan 0.000 0.499 255 L N 3.352 124.595 121.223 0.035 0.000 2.395 255 L HA 0.457 4.806 4.340 0.015 0.000 0.269 255 L C -2.013 174.913 176.870 0.093 0.000 1.133 255 L CA -1.979 52.908 54.840 0.077 0.000 0.812 255 L CB 0.604 42.722 42.059 0.099 0.000 1.125 255 L HN 0.160 nan 8.230 nan 0.000 0.452 256 P HA 0.188 nan 4.420 nan 0.000 0.281 256 P C -1.355 176.091 177.300 0.242 0.000 1.264 256 P CA -0.725 62.456 63.100 0.136 0.000 0.824 256 P CB 0.779 32.537 31.700 0.096 0.000 1.092 257 D N 0.559 121.087 120.400 0.214 0.000 2.443 257 D HA 0.160 4.809 4.640 0.015 0.000 0.239 257 D C 0.343 176.786 176.300 0.239 0.000 1.136 257 D CA 0.479 54.656 54.000 0.296 0.000 0.879 257 D CB 0.314 41.234 40.800 0.200 0.000 1.195 257 D HN 0.240 nan 8.370 nan 0.000 0.443 258 I N 1.691 122.421 120.570 0.267 0.000 2.331 258 I HA 0.125 4.303 4.170 0.015 0.000 0.292 258 I C -0.191 175.983 176.117 0.095 0.000 0.998 258 I CA -0.749 60.572 61.300 0.035 0.000 1.267 258 I CB 1.346 39.261 38.000 -0.142 0.000 1.386 258 I HN -0.091 nan 8.210 nan 0.000 0.476 259 V N 7.298 127.191 119.914 -0.035 0.000 2.370 259 V HA 0.310 4.439 4.120 0.015 0.000 0.283 259 V C -0.402 175.631 176.094 -0.102 0.000 1.023 259 V CA -0.496 61.834 62.300 0.051 0.000 0.857 259 V CB 1.037 32.881 31.823 0.035 0.000 0.985 259 V HN 0.355 nan 8.190 nan 0.000 0.443 260 F N 2.439 122.492 119.950 0.172 0.000 2.371 260 F HA 0.382 4.917 4.527 0.014 0.000 0.363 260 F C 1.034 176.930 175.800 0.160 0.000 1.122 260 F CA -0.226 57.849 58.000 0.124 0.000 1.129 260 F CB 1.238 40.341 39.000 0.172 0.000 1.173 260 F HN 0.352 nan 8.300 nan 0.000 0.489 261 T N 5.936 120.596 114.554 0.176 0.000 2.743 261 T HA 0.572 4.931 4.350 0.015 0.000 0.293 261 T C -0.059 174.732 174.700 0.151 0.000 0.945 261 T CA -0.186 62.002 62.100 0.145 0.000 1.030 261 T CB 0.177 69.067 68.868 0.038 0.000 0.912 261 T HN 0.303 nan 8.240 nan 0.000 0.483 262 I N 3.911 124.621 120.570 0.232 0.000 2.468 262 I HA 0.307 4.486 4.170 0.015 0.000 0.284 262 I C 0.305 176.512 176.117 0.150 0.000 1.038 262 I CA -0.771 60.614 61.300 0.141 0.000 1.083 262 I CB 1.453 39.468 38.000 0.025 0.000 1.223 262 I HN 0.526 nan 8.210 nan 0.000 0.443 263 N N 5.001 123.745 118.700 0.074 0.000 2.740 263 N HA -0.185 4.564 4.740 0.015 0.000 0.248 263 N C 0.835 176.378 175.510 0.055 0.000 1.062 263 N CA 1.335 54.422 53.050 0.061 0.000 0.704 263 N CB -0.738 37.791 38.487 0.069 0.000 0.968 263 N HN 1.154 nan 8.380 nan 0.000 0.547 264 G N -2.392 106.433 108.800 0.043 0.000 2.168 264 G HA2 -0.263 3.706 3.960 0.015 0.000 0.257 264 G HA3 -0.263 3.706 3.960 0.015 0.000 0.257 264 G C -0.016 174.885 174.900 0.002 0.000 0.997 264 G CA 0.494 45.606 45.100 0.019 0.000 0.708 264 G HN 0.817 nan 8.290 nan 0.000 0.520 265 V N 0.477 120.398 119.914 0.012 0.000 2.459 265 V HA 0.428 4.557 4.120 0.015 0.000 0.295 265 V C 0.470 176.452 176.094 -0.186 0.000 1.029 265 V CA -0.787 61.449 62.300 -0.107 0.000 0.874 265 V CB 1.853 33.590 31.823 -0.142 0.000 0.985 265 V HN 0.390 nan 8.190 nan 0.000 0.438 266 Q N 3.222 122.860 119.800 -0.269 0.000 2.288 266 Q HA 0.359 4.708 4.340 0.015 0.000 0.258 266 Q C -1.548 174.166 176.000 -0.477 0.000 0.957 266 Q CA 0.018 55.695 55.803 -0.209 0.000 0.919 266 Q CB 0.934 29.608 28.738 -0.107 0.000 1.185 266 Q HN 0.698 nan 8.270 nan 0.000 0.408 267 Y N 3.611 123.938 120.300 0.044 0.000 2.805 267 Y HA 0.244 4.803 4.550 0.015 0.000 0.339 267 Y C -2.035 174.024 175.900 0.266 0.000 1.012 267 Y CA -2.584 55.510 58.100 -0.010 0.000 1.262 267 Y CB 0.808 39.152 38.460 -0.194 0.000 1.100 267 Y HN 0.487 nan 8.280 nan 0.000 0.559 268 P HA 0.069 nan 4.420 nan 0.000 0.271 268 P C -0.459 177.094 177.300 0.422 0.000 1.216 268 P CA 0.097 63.399 63.100 0.338 0.000 0.771 268 P CB 2.040 33.865 31.700 0.210 0.000 0.864 269 V N 5.985 126.174 119.914 0.459 0.000 2.334 269 V HA 0.273 4.402 4.120 0.015 0.000 0.281 269 V C -1.790 174.585 176.094 0.469 0.000 1.016 269 V CA -2.083 60.487 62.300 0.450 0.000 0.832 269 V CB 1.332 33.503 31.823 0.580 0.000 0.999 269 V HN 0.565 nan 8.190 nan 0.000 0.439 270 P HA 0.207 nan 4.420 nan 0.000 0.272 270 P C -2.151 175.095 177.300 -0.089 0.000 1.230 270 P CA -1.597 61.585 63.100 0.137 0.000 0.788 270 P CB 0.777 32.506 31.700 0.048 0.000 0.949 271 P HA -0.137 nan 4.420 nan 0.000 0.222 271 P C 1.402 178.422 177.300 -0.465 0.000 1.147 271 P CA 1.398 63.945 63.100 -0.921 0.000 0.790 271 P CB -0.401 30.960 31.700 -0.565 0.000 0.780 272 S N -0.962 114.608 115.700 -0.218 0.000 2.515 272 S HA 0.101 4.580 4.470 0.015 0.000 0.231 272 S C 1.941 176.495 174.600 -0.076 0.000 0.987 272 S CA 0.788 58.918 58.200 -0.117 0.000 0.936 272 S CB -0.761 62.398 63.200 -0.069 0.000 0.766 272 S HN 0.165 nan 8.310 nan 0.000 0.528 273 A N 1.195 123.977 122.820 -0.063 0.000 1.963 273 A HA 0.304 4.633 4.320 0.015 0.000 0.207 273 A C 1.881 179.523 177.584 0.097 0.000 1.243 273 A CA 0.493 52.542 52.037 0.020 0.000 0.728 273 A CB -0.697 18.333 19.000 0.050 0.000 0.895 273 A HN 0.723 nan 8.150 nan 0.000 0.467 274 Y N -1.087 119.273 120.300 0.100 0.000 2.523 274 Y HA 0.461 5.020 4.550 0.014 0.000 0.279 274 Y C 0.097 176.081 175.900 0.141 0.000 1.139 274 Y CA -1.021 57.151 58.100 0.121 0.000 1.296 274 Y CB -0.047 38.571 38.460 0.263 0.000 1.045 274 Y HN 0.026 nan 8.280 nan 0.000 0.538 275 I N 3.549 124.151 120.570 0.054 0.000 2.330 275 I HA 0.281 4.460 4.170 0.015 0.000 0.289 275 I C -0.540 175.598 176.117 0.035 0.000 1.001 275 I CA -1.410 59.929 61.300 0.066 0.000 1.193 275 I CB 1.177 39.167 38.000 -0.017 0.000 1.345 275 I HN 0.144 nan 8.210 nan 0.000 0.461 276 L N 6.069 127.331 121.223 0.064 0.000 2.325 276 L HA 0.407 4.756 4.340 0.015 0.000 0.279 276 L C 0.294 177.182 176.870 0.029 0.000 1.054 276 L CA -0.679 54.187 54.840 0.042 0.000 0.804 276 L CB 1.076 43.167 42.059 0.053 0.000 1.200 276 L HN 0.484 nan 8.230 nan 0.000 0.436 277 Q N 2.121 121.928 119.800 0.012 0.000 2.421 277 Q HA 0.284 4.633 4.340 0.015 0.000 0.242 277 Q C -0.642 175.358 176.000 -0.001 0.000 1.024 277 Q CA -0.071 55.734 55.803 0.004 0.000 0.891 277 Q CB 1.504 30.239 28.738 -0.006 0.000 1.222 277 Q HN 0.464 nan 8.270 nan 0.000 0.483 278 S N 2.820 118.523 115.700 0.006 0.000 2.756 278 S HA 0.183 4.662 4.470 0.015 0.000 0.303 278 S C -0.653 173.949 174.600 0.002 0.000 1.135 278 S CA -0.456 57.745 58.200 0.002 0.000 1.066 278 S CB 0.300 63.509 63.200 0.015 0.000 1.008 278 S HN 0.770 nan 8.310 nan 0.000 0.482 279 E N 2.881 123.076 120.200 -0.008 0.000 2.416 279 E HA -0.243 4.116 4.350 0.015 0.000 0.249 279 E C 0.852 177.451 176.600 -0.002 0.000 1.124 279 E CA 0.679 57.074 56.400 -0.008 0.000 0.732 279 E CB -1.682 28.015 29.700 -0.005 0.000 1.286 279 E HN 1.300 nan 8.360 nan 0.000 0.394 280 G N -0.947 107.852 108.800 -0.002 0.000 2.308 280 G HA2 -0.348 3.621 3.960 0.015 0.000 0.221 280 G HA3 -0.348 3.621 3.960 0.015 0.000 0.221 280 G C 0.342 175.245 174.900 0.005 0.000 1.032 280 G CA 0.229 45.329 45.100 0.000 0.000 0.623 280 G HN 0.971 nan 8.290 nan 0.000 0.506 281 S N -0.640 115.066 115.700 0.010 0.000 2.690 281 S HA 0.702 5.181 4.470 0.015 0.000 0.291 281 S C 0.031 174.642 174.600 0.019 0.000 1.138 281 S CA -0.225 57.984 58.200 0.016 0.000 1.013 281 S CB 2.189 65.401 63.200 0.020 0.000 1.053 281 S HN 0.892 nan 8.310 nan 0.000 0.539 282 c N 1.955 120.570 118.600 0.025 0.000 2.319 282 c HA 0.708 5.287 4.570 0.015 0.000 0.335 282 c C 0.386 174.508 174.090 0.052 0.000 1.274 282 c CA -0.870 55.479 56.329 0.034 0.000 1.806 282 c CB -1.001 41.526 42.510 0.028 0.000 2.329 282 c HN 0.848 nan 8.230 nan 0.000 0.524 283 I N 0.583 121.191 120.570 0.064 0.000 2.603 283 I HA 0.605 4.784 4.170 0.015 0.000 0.300 283 I C 0.166 176.360 176.117 0.128 0.000 1.017 283 I CA -0.192 61.160 61.300 0.087 0.000 1.098 283 I CB 1.496 39.542 38.000 0.077 0.000 1.279 283 I HN 0.482 nan 8.210 nan 0.000 0.437 284 S N 2.945 118.744 115.700 0.164 0.000 2.537 284 S HA 0.247 4.726 4.470 0.015 0.000 0.286 284 S C 1.241 175.979 174.600 0.229 0.000 1.299 284 S CA 0.161 58.514 58.200 0.255 0.000 1.067 284 S CB 0.524 63.884 63.200 0.267 0.000 0.864 284 S HN 0.975 nan 8.310 nan 0.000 0.494 285 G N 3.991 112.943 108.800 0.254 0.000 3.026 285 G HA2 0.162 4.131 3.960 0.015 0.000 0.208 285 G HA3 0.162 4.131 3.960 0.015 0.000 0.208 285 G C -0.084 174.751 174.900 -0.108 0.000 1.169 285 G CA -0.121 45.023 45.100 0.074 0.000 0.788 285 G HN 0.599 nan 8.290 nan 0.000 0.533 286 F N -0.070 119.969 119.950 0.148 0.000 2.420 286 F HA 0.508 5.043 4.527 0.014 0.000 0.342 286 F C 0.339 176.181 175.800 0.071 0.000 1.113 286 F CA -0.812 57.259 58.000 0.118 0.000 1.059 286 F CB 1.986 41.053 39.000 0.111 0.000 1.128 286 F HN -0.073 nan 8.300 nan 0.000 0.475 287 Q N 1.924 121.839 119.800 0.192 0.000 2.323 287 Q HA 0.566 4.915 4.340 0.015 0.000 0.271 287 Q C -0.591 175.430 176.000 0.035 0.000 1.048 287 Q CA -0.865 54.994 55.803 0.093 0.000 0.792 287 Q CB 2.120 30.888 28.738 0.051 0.000 1.280 287 Q HN 0.892 nan 8.270 nan 0.000 0.441 288 G N 4.234 113.040 108.800 0.010 0.000 2.338 288 G HA2 0.533 4.502 3.960 0.015 0.000 0.295 288 G HA3 0.533 4.502 3.960 0.015 0.000 0.295 288 G C -0.603 174.260 174.900 -0.063 0.000 1.132 288 G CA -0.205 44.866 45.100 -0.048 0.000 0.922 288 G HN 0.563 nan 8.290 nan 0.000 0.427 289 M N 2.527 122.062 119.600 -0.110 0.000 2.322 289 M HA 0.215 4.704 4.480 0.015 0.000 0.286 289 M C -1.241 174.979 176.300 -0.133 0.000 1.111 289 M CA -0.897 54.344 55.300 -0.098 0.000 0.941 289 M CB 2.519 35.071 32.600 -0.080 0.000 1.671 289 M HN 0.299 nan 8.290 nan 0.000 0.470 290 N N 3.692 122.334 118.700 -0.097 0.000 2.420 290 N HA 0.435 5.184 4.740 0.015 0.000 0.249 290 N C -1.343 174.124 175.510 -0.072 0.000 1.033 290 N CA -0.231 52.764 53.050 -0.090 0.000 0.944 290 N CB 0.819 39.269 38.487 -0.062 0.000 1.113 290 N HN 0.422 nan 8.380 nan 0.000 0.502 291 L N 4.805 125.978 121.223 -0.084 0.000 2.408 291 L HA 0.372 4.721 4.340 0.015 0.000 0.257 291 L C -2.126 174.717 176.870 -0.045 0.000 1.053 291 L CA -1.562 53.237 54.840 -0.068 0.000 0.922 291 L CB 1.250 43.249 42.059 -0.101 0.000 1.261 291 L HN 0.293 nan 8.230 nan 0.000 0.458 292 P HA 0.354 nan 4.420 nan 0.000 0.287 292 P C -0.365 176.944 177.300 0.014 0.000 1.281 292 P CA -0.148 62.949 63.100 -0.004 0.000 0.781 292 P CB 1.505 33.203 31.700 -0.004 0.000 0.903 293 T N -1.316 113.253 114.554 0.025 0.000 2.804 293 T HA 0.299 4.658 4.350 0.015 0.000 0.290 293 T C 0.984 175.705 174.700 0.035 0.000 1.099 293 T CA -0.733 61.393 62.100 0.043 0.000 1.011 293 T CB 1.254 70.167 68.868 0.075 0.000 1.291 293 T HN 0.402 nan 8.240 nan 0.000 0.523 294 E N 0.409 120.630 120.200 0.035 0.000 2.516 294 E HA 0.035 4.393 4.350 0.015 0.000 0.199 294 E C 1.100 177.716 176.600 0.027 0.000 1.069 294 E CA 0.658 57.073 56.400 0.025 0.000 0.876 294 E CB -0.257 29.453 29.700 0.017 0.000 0.843 294 E HN 0.524 nan 8.360 nan 0.000 0.530 295 S N -0.131 115.591 115.700 0.037 0.000 2.502 295 S HA 0.439 4.918 4.470 0.015 0.000 0.215 295 S C 0.832 175.460 174.600 0.047 0.000 1.009 295 S CA -0.113 58.110 58.200 0.039 0.000 0.908 295 S CB 1.169 64.396 63.200 0.045 0.000 0.801 295 S HN 0.546 nan 8.310 nan 0.000 0.505 296 G N 1.010 109.840 108.800 0.050 0.000 2.339 296 G HA2 0.208 4.177 3.960 0.015 0.000 0.275 296 G HA3 0.208 4.177 3.960 0.015 0.000 0.275 296 G C -2.130 172.801 174.900 0.052 0.000 1.323 296 G CA -1.075 44.059 45.100 0.056 0.000 0.927 296 G HN 0.130 nan 8.290 nan 0.000 0.486 297 E N 0.389 120.622 120.200 0.054 0.000 2.194 297 E HA 0.432 4.791 4.350 0.015 0.000 0.284 297 E C 0.167 176.797 176.600 0.051 0.000 1.035 297 E CA -0.270 56.141 56.400 0.019 0.000 0.836 297 E CB 1.212 30.901 29.700 -0.018 0.000 1.070 297 E HN 0.365 nan 8.360 nan 0.000 0.401 298 L N 3.295 124.522 121.223 0.006 0.000 2.426 298 L HA 0.170 4.519 4.340 0.015 0.000 0.271 298 L C -0.228 176.624 176.870 -0.031 0.000 1.169 298 L CA -0.286 54.580 54.840 0.044 0.000 0.836 298 L CB 0.312 42.344 42.059 -0.045 0.000 1.112 298 L HN 0.449 nan 8.230 nan 0.000 0.465 299 W N 3.531 124.819 121.300 -0.019 0.000 2.381 299 W HA 0.509 5.180 4.660 0.018 0.000 0.329 299 W C -0.157 176.328 176.519 -0.056 0.000 1.157 299 W CA -0.224 57.117 57.345 -0.007 0.000 1.240 299 W CB 0.664 30.143 29.460 0.032 0.000 1.199 299 W HN 0.182 nan 8.180 nan 0.000 0.579 300 I N 4.138 124.778 120.570 0.116 0.000 2.355 300 I HA 0.198 4.377 4.170 0.015 0.000 0.288 300 I C -0.391 175.728 176.117 0.004 0.000 0.999 300 I CA -0.854 60.462 61.300 0.027 0.000 1.163 300 I CB 0.740 38.730 38.000 -0.018 0.000 1.316 300 I HN 0.078 nan 8.210 nan 0.000 0.454 301 L N 6.921 128.082 121.223 -0.103 0.000 2.375 301 L HA 0.335 4.684 4.340 0.015 0.000 0.276 301 L C 1.096 177.917 176.870 -0.083 0.000 1.162 301 L CA -0.241 54.448 54.840 -0.251 0.000 0.991 301 L CB -0.215 41.449 42.059 -0.659 0.000 1.315 301 L HN 0.732 nan 8.230 nan 0.000 0.431 302 G N 0.915 109.701 108.800 -0.023 0.000 2.546 302 G HA2 0.026 3.995 3.960 0.015 0.000 0.239 302 G HA3 0.026 3.995 3.960 0.015 0.000 0.239 302 G C 0.480 175.410 174.900 0.049 0.000 1.476 302 G CA -0.250 44.864 45.100 0.022 0.000 1.064 302 G HN 0.479 nan 8.290 nan 0.000 0.561 303 D N -0.976 119.455 120.400 0.051 0.000 2.219 303 D HA -0.092 4.557 4.640 0.015 0.000 0.205 303 D C 2.716 179.038 176.300 0.037 0.000 0.970 303 D CA 0.385 54.407 54.000 0.037 0.000 0.851 303 D CB -0.172 40.709 40.800 0.134 0.000 0.943 303 D HN 0.047 nan 8.370 nan 0.000 0.488 304 V N 0.901 120.845 119.914 0.050 0.000 2.282 304 V HA -0.273 3.856 4.120 0.015 0.000 0.249 304 V C 2.155 178.278 176.094 0.049 0.000 1.057 304 V CA 1.531 63.856 62.300 0.041 0.000 1.032 304 V CB -0.556 31.275 31.823 0.014 0.000 0.645 304 V HN 0.118 nan 8.190 nan 0.000 0.447 305 F N 0.104 120.004 119.950 -0.083 0.000 2.128 305 F HA -0.082 4.454 4.527 0.015 0.000 0.295 305 F C 2.132 177.917 175.800 -0.025 0.000 1.100 305 F CA 1.631 59.590 58.000 -0.070 0.000 1.260 305 F CB -0.142 38.731 39.000 -0.211 0.000 1.009 305 F HN 0.028 nan 8.300 nan 0.000 0.476 306 I N 0.106 120.736 120.570 0.099 0.000 2.286 306 I HA -0.278 3.901 4.170 0.015 0.000 0.248 306 I C 2.426 178.446 176.117 -0.163 0.000 1.115 306 I CA 1.118 62.406 61.300 -0.020 0.000 1.392 306 I CB -0.523 37.454 38.000 -0.038 0.000 1.065 306 I HN 0.066 nan 8.210 nan 0.000 0.418 307 R N 0.443 120.838 120.500 -0.175 0.000 2.127 307 R HA -0.189 4.160 4.340 0.015 0.000 0.238 307 R C 2.223 178.393 176.300 -0.218 0.000 1.134 307 R CA 1.147 57.133 56.100 -0.191 0.000 0.975 307 R CB -0.161 30.070 30.300 -0.115 0.000 0.865 307 R HN 0.449 nan 8.270 nan 0.000 0.447 308 Q N -0.900 118.683 119.800 -0.361 0.000 2.269 308 Q HA -0.013 4.336 4.340 0.015 0.000 0.201 308 Q C -0.124 175.256 176.000 -1.033 0.000 0.946 308 Q CA 1.081 56.481 55.803 -0.672 0.000 0.877 308 Q CB 0.399 28.647 28.738 -0.817 0.000 0.963 308 Q HN 0.371 nan 8.270 nan 0.000 0.472 309 Y N -0.474 119.684 120.300 -0.238 0.000 2.327 309 Y HA 0.252 4.811 4.550 0.014 0.000 0.325 309 Y C -0.545 175.315 175.900 -0.065 0.000 0.999 309 Y CA -1.361 56.637 58.100 -0.169 0.000 1.195 309 Y CB 0.891 39.133 38.460 -0.365 0.000 1.132 309 Y HN -0.099 nan 8.280 nan 0.000 0.455 310 F N 3.669 123.614 119.950 -0.008 0.000 2.612 310 F HA 0.122 4.659 4.527 0.015 0.000 0.389 310 F C 0.082 175.776 175.800 -0.177 0.000 1.055 310 F CA 0.806 58.789 58.000 -0.029 0.000 1.232 310 F CB 0.491 39.523 39.000 0.054 0.000 1.044 310 F HN 0.377 nan 8.300 nan 0.000 0.560 311 T N 6.436 120.530 114.554 -0.766 0.000 2.812 311 T HA 0.514 4.873 4.350 0.015 0.000 0.282 311 T C -0.785 173.278 174.700 -1.062 0.000 0.990 311 T CA -0.643 60.965 62.100 -0.819 0.000 0.960 311 T CB 1.456 69.918 68.868 -0.676 0.000 0.948 311 T HN 0.352 nan 8.240 nan 0.000 0.438 312 V N 3.932 123.250 119.914 -0.993 0.000 2.417 312 V HA 0.526 4.654 4.120 0.015 0.000 0.291 312 V C -0.975 174.561 176.094 -0.930 0.000 1.024 312 V CA -0.838 61.008 62.300 -0.756 0.000 0.861 312 V CB 1.004 32.569 31.823 -0.430 0.000 0.985 312 V HN 0.831 nan 8.190 nan 0.000 0.436 313 F N 2.596 121.964 119.950 -0.970 0.000 2.359 313 F HA 0.395 4.931 4.527 0.015 0.000 0.369 313 F C 0.239 175.530 175.800 -0.847 0.000 1.084 313 F CA -0.654 56.504 58.000 -1.403 0.000 1.096 313 F CB 1.096 38.567 39.000 -2.548 0.000 1.335 313 F HN 0.400 nan 8.300 nan 0.000 0.457 314 D N 3.053 123.388 120.400 -0.109 0.000 2.396 314 D HA 0.199 4.848 4.640 0.015 0.000 0.225 314 D C 1.169 177.624 176.300 0.259 0.000 1.121 314 D CA -0.113 53.931 54.000 0.073 0.000 0.853 314 D CB 0.799 41.629 40.800 0.049 0.000 1.043 314 D HN 0.300 nan 8.370 nan 0.000 0.500 315 R N 2.728 123.359 120.500 0.219 0.000 2.153 315 R HA 0.058 4.407 4.340 0.015 0.000 0.218 315 R C 1.634 177.945 176.300 0.018 0.000 1.072 315 R CA 0.653 56.856 56.100 0.172 0.000 0.990 315 R CB -0.410 29.993 30.300 0.172 0.000 0.889 315 R HN 0.481 nan 8.270 nan 0.000 0.452 316 A N 1.216 123.986 122.820 -0.084 0.000 1.902 316 A HA -0.130 4.199 4.320 0.015 0.000 0.217 316 A C 1.522 179.079 177.584 -0.046 0.000 1.181 316 A CA 1.517 53.484 52.037 -0.117 0.000 0.623 316 A CB -0.330 18.580 19.000 -0.149 0.000 0.818 316 A HN 0.417 nan 8.150 nan 0.000 0.443 317 N N -0.811 117.865 118.700 -0.040 0.000 2.184 317 N HA 0.039 4.788 4.740 0.015 0.000 0.206 317 N C -0.866 174.660 175.510 0.028 0.000 1.151 317 N CA -0.083 52.942 53.050 -0.042 0.000 0.878 317 N CB 0.303 38.704 38.487 -0.143 0.000 1.014 317 N HN 0.295 nan 8.380 nan 0.000 0.512 318 N N 2.272 121.042 118.700 0.116 0.000 2.688 318 N HA -0.178 4.571 4.740 0.015 0.000 0.258 318 N C -1.031 174.608 175.510 0.215 0.000 1.016 318 N CA 1.164 54.337 53.050 0.205 0.000 0.747 318 N CB -0.914 37.642 38.487 0.115 0.000 0.895 318 N HN 0.561 nan 8.380 nan 0.000 0.543 319 Q N -0.807 119.158 119.800 0.276 0.000 2.421 319 Q HA 0.631 4.980 4.340 0.015 0.000 0.280 319 Q C -0.667 175.518 176.000 0.309 0.000 1.085 319 Q CA -0.852 55.114 55.803 0.271 0.000 0.807 319 Q CB 2.555 31.418 28.738 0.207 0.000 1.405 319 Q HN 0.054 nan 8.270 nan 0.000 0.419 320 V N 0.770 120.794 119.914 0.183 0.000 2.427 320 V HA 0.636 4.765 4.120 0.015 0.000 0.286 320 V C 0.169 176.170 176.094 -0.155 0.000 1.034 320 V CA -0.522 61.694 62.300 -0.141 0.000 0.893 320 V CB 1.538 33.203 31.823 -0.263 0.000 0.982 320 V HN 0.844 nan 8.190 nan 0.000 0.452 321 G N 4.803 113.316 108.800 -0.479 0.000 2.343 321 G HA2 0.705 4.674 3.960 0.015 0.000 0.319 321 G HA3 0.705 4.674 3.960 0.015 0.000 0.319 321 G C -1.103 173.370 174.900 -0.712 0.000 1.126 321 G CA -0.443 44.078 45.100 -0.966 0.000 0.889 321 G HN 0.570 nan 8.290 nan 0.000 0.457 322 L N 1.217 122.102 121.223 -0.563 0.000 2.401 322 L HA 0.841 5.189 4.340 0.015 0.000 0.266 322 L C -0.001 176.764 176.870 -0.175 0.000 0.991 322 L CA -0.901 53.744 54.840 -0.326 0.000 0.818 322 L CB 2.421 44.266 42.059 -0.356 0.000 1.321 322 L HN 0.708 nan 8.230 nan 0.000 0.413 323 A N 3.187 126.010 122.820 0.005 0.000 2.566 323 A HA 0.795 5.124 4.320 0.015 0.000 0.297 323 A C -2.938 174.838 177.584 0.320 0.000 1.059 323 A CA -1.205 50.897 52.037 0.109 0.000 0.691 323 A CB 1.863 20.768 19.000 -0.158 0.000 1.282 323 A HN 0.331 nan 8.150 nan 0.000 0.401 324 P HA 0.287 nan 4.420 nan 0.000 0.268 324 P C 0.524 177.874 177.300 0.084 0.000 1.204 324 P CA 0.243 63.427 63.100 0.139 0.000 0.768 324 P CB 0.618 32.396 31.700 0.130 0.000 0.842 325 V N 0.939 120.852 119.914 -0.002 0.000 2.788 325 V HA 0.317 4.446 4.120 0.015 0.000 0.307 325 V C 0.693 176.796 176.094 0.016 0.000 1.069 325 V CA -0.516 61.828 62.300 0.075 0.000 1.173 325 V CB -0.805 31.103 31.823 0.142 0.000 0.925 325 V HN 0.737 nan 8.190 nan 0.000 0.492 326 A N 0.000 122.808 122.820 -0.020 0.000 2.254 326 A HA 0.000 4.329 4.320 0.015 0.000 0.244 326 A CA 0.000 51.992 52.037 -0.076 0.000 0.836 326 A CB 0.000 18.900 19.000 -0.166 0.000 0.831 326 A HN 0.000 nan 8.150 nan 0.000 0.486