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 1psn_1_A 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 0.000 176.189 176.094 0.159 0.000 1.182 1 V CA 0.000 62.390 62.300 0.150 0.000 1.235 1 V CB 0.000 31.907 31.823 0.139 0.000 1.184 2 D N 5.790 126.310 120.400 0.199 0.000 2.347 2 D HA 0.382 5.031 4.640 0.015 0.000 0.235 2 D C -0.150 176.306 176.300 0.260 0.000 1.149 2 D CA 0.087 54.216 54.000 0.215 0.000 0.850 2 D CB 1.713 42.653 40.800 0.233 0.000 1.061 2 D HN 0.631 nan 8.370 nan 0.000 0.487 3 E N 1.508 121.824 120.200 0.194 0.000 2.166 3 E HA 0.208 4.567 4.350 0.015 0.000 0.275 3 E C -0.542 176.140 176.600 0.137 0.000 0.941 3 E CA -0.827 55.667 56.400 0.156 0.000 0.784 3 E CB 1.936 31.709 29.700 0.122 0.000 1.115 3 E HN 0.130 nan 8.360 nan 0.000 0.399 4 Q N 4.295 124.148 119.800 0.089 0.000 2.394 4 Q HA 0.260 4.609 4.340 0.015 0.000 0.259 4 Q C -2.520 173.420 176.000 -0.100 0.000 1.021 4 Q CA -2.362 53.445 55.803 0.005 0.000 0.805 4 Q CB 1.089 29.817 28.738 -0.016 0.000 1.226 4 Q HN 0.152 nan 8.270 nan 0.000 0.476 5 P HA 0.104 nan 4.420 nan 0.000 0.271 5 P C -0.913 176.338 177.300 -0.081 0.000 1.216 5 P CA 0.112 63.189 63.100 -0.038 0.000 0.771 5 P CB 0.870 32.578 31.700 0.014 0.000 0.864 6 L N 1.596 122.762 121.223 -0.095 0.000 2.342 6 L HA 0.475 4.824 4.340 0.015 0.000 0.271 6 L C 0.710 177.510 176.870 -0.118 0.000 1.008 6 L CA -0.897 53.876 54.840 -0.112 0.000 0.818 6 L CB 2.074 44.069 42.059 -0.107 0.000 1.296 6 L HN 0.348 nan 8.230 nan 0.000 0.427 7 E N 2.133 122.172 120.200 -0.270 0.000 2.249 7 E HA 0.116 4.475 4.350 0.015 0.000 0.280 7 E C -0.851 175.440 176.600 -0.515 0.000 1.016 7 E CA -0.650 55.535 56.400 -0.360 0.000 0.830 7 E CB 1.191 30.633 29.700 -0.431 0.000 1.081 7 E HN 0.433 nan 8.360 nan 0.000 0.395 8 N N 3.986 122.480 118.700 -0.343 0.000 2.419 8 N HA 0.008 4.757 4.740 0.015 0.000 0.264 8 N C -1.795 173.510 175.510 -0.342 0.000 1.031 8 N CA -0.091 52.657 53.050 -0.504 0.000 0.951 8 N CB 0.430 38.757 38.487 -0.267 0.000 1.101 8 N HN 0.473 nan 8.380 nan 0.000 0.488 9 Y N 6.037 126.038 120.300 -0.498 0.000 2.593 9 Y HA 0.316 4.874 4.550 0.014 0.000 0.331 9 Y C 0.651 176.460 175.900 -0.151 0.000 0.986 9 Y CA -0.511 57.480 58.100 -0.182 0.000 1.262 9 Y CB -0.037 38.473 38.460 0.083 0.000 1.098 9 Y HN 0.595 nan 8.280 nan 0.000 0.506 10 L N 5.407 126.374 121.223 -0.426 0.000 3.839 10 L HA -0.409 3.939 4.340 0.015 0.000 0.416 10 L C -0.051 176.714 176.870 -0.176 0.000 1.195 10 L CA 0.944 55.581 54.840 -0.338 0.000 0.946 10 L CB -1.156 40.617 42.059 -0.477 0.000 1.891 10 L HN 0.713 nan 8.230 nan 0.000 0.963 11 D N -2.303 117.988 120.400 -0.182 0.000 2.983 11 D HA -0.247 4.402 4.640 0.015 0.000 0.225 11 D C 1.101 177.409 176.300 0.013 0.000 1.174 11 D CA 1.604 55.559 54.000 -0.076 0.000 0.831 11 D CB -0.344 40.462 40.800 0.009 0.000 1.104 11 D HN 0.451 nan 8.370 nan 0.000 0.421 12 M N -0.724 118.868 119.600 -0.014 0.000 2.638 12 M HA 0.194 4.682 4.480 0.015 0.000 0.256 12 M C 0.348 176.755 176.300 0.178 0.000 1.282 12 M CA 0.915 56.291 55.300 0.127 0.000 1.155 12 M CB 0.400 33.109 32.600 0.182 0.000 1.345 12 M HN -0.065 nan 8.290 nan 0.000 0.523 13 E N -0.835 119.403 120.200 0.064 0.000 2.343 13 E HA 0.448 4.807 4.350 0.015 0.000 0.278 13 E C -1.790 174.662 176.600 -0.247 0.000 0.910 13 E CA -0.399 56.081 56.400 0.133 0.000 0.757 13 E CB 2.647 32.576 29.700 0.382 0.000 1.218 13 E HN 0.010 nan 8.360 nan 0.000 0.435 14 Y N 1.953 122.288 120.300 0.059 0.000 2.329 14 Y HA 0.506 5.065 4.550 0.015 0.000 0.328 14 Y C -0.791 175.122 175.900 0.022 0.000 0.992 14 Y CA -0.969 57.069 58.100 -0.104 0.000 1.151 14 Y CB 0.928 39.330 38.460 -0.097 0.000 1.150 14 Y HN 0.420 nan 8.280 nan 0.000 0.450 15 F N -0.096 119.945 119.950 0.152 0.000 2.643 15 F HA 1.042 5.579 4.527 0.016 0.000 0.314 15 F C -0.334 175.575 175.800 0.183 0.000 1.096 15 F CA -1.584 56.520 58.000 0.175 0.000 0.953 15 F CB 1.501 40.556 39.000 0.091 0.000 1.345 15 F HN 0.555 nan 8.300 nan 0.000 0.468 16 G N -0.460 108.676 108.800 0.559 0.000 2.708 16 G HA2 0.553 4.522 3.960 0.015 0.000 0.289 16 G HA3 0.553 4.522 3.960 0.015 0.000 0.289 16 G C -1.900 173.243 174.900 0.406 0.000 1.416 16 G CA -1.055 44.273 45.100 0.379 0.000 0.829 16 G HN 0.713 nan 8.290 nan 0.000 0.480 17 T N 1.165 115.882 114.554 0.272 0.000 2.744 17 T HA 0.510 4.869 4.350 0.015 0.000 0.291 17 T C 0.410 175.224 174.700 0.189 0.000 0.957 17 T CA -0.009 62.210 62.100 0.198 0.000 1.002 17 T CB 0.407 69.351 68.868 0.127 0.000 0.919 17 T HN 0.607 nan 8.240 nan 0.000 0.468 18 I N -0.132 120.541 120.570 0.171 0.000 2.750 18 I HA 0.941 5.120 4.170 0.015 0.000 0.308 18 I C 0.195 176.378 176.117 0.110 0.000 1.016 18 I CA -1.265 60.112 61.300 0.129 0.000 1.098 18 I CB 1.935 39.982 38.000 0.078 0.000 1.279 18 I HN 0.614 nan 8.210 nan 0.000 0.454 19 G N 5.187 114.031 108.800 0.074 0.000 2.416 19 G HA2 0.707 4.676 3.960 0.015 0.000 0.324 19 G HA3 0.707 4.676 3.960 0.015 0.000 0.324 19 G C -0.936 174.003 174.900 0.064 0.000 1.194 19 G CA -0.676 44.471 45.100 0.079 0.000 0.922 19 G HN 0.603 nan 8.290 nan 0.000 0.467 20 I N 1.973 122.629 120.570 0.143 0.000 2.418 20 I HA 0.698 4.877 4.170 0.015 0.000 0.287 20 I C 0.593 176.857 176.117 0.245 0.000 1.008 20 I CA -0.313 60.986 61.300 -0.000 0.000 1.104 20 I CB 1.712 39.481 38.000 -0.385 0.000 1.264 20 I HN 0.955 nan 8.210 nan 0.000 0.438 21 G N 3.882 112.799 108.800 0.194 0.000 2.541 21 G HA2 -0.083 3.886 3.960 0.015 0.000 0.686 21 G HA3 -0.083 3.886 3.960 0.015 0.000 0.686 21 G C -0.760 174.261 174.900 0.202 0.000 1.286 21 G CA -1.004 44.290 45.100 0.325 0.000 0.894 21 G HN 0.522 nan 8.290 nan 0.000 0.575 22 T N 3.445 118.112 114.554 0.188 0.000 2.864 22 T HA 0.668 5.026 4.350 0.015 0.000 0.310 22 T C -2.197 172.560 174.700 0.095 0.000 1.040 22 T CA -0.668 61.503 62.100 0.119 0.000 0.977 22 T CB 2.272 71.201 68.868 0.102 0.000 0.976 22 T HN 0.644 nan 8.240 nan 0.000 0.459 23 P HA 0.382 nan 4.420 nan 0.000 0.274 23 P C -0.518 176.833 177.300 0.086 0.000 1.246 23 P CA -0.621 62.517 63.100 0.064 0.000 0.795 23 P CB 0.602 32.325 31.700 0.038 0.000 1.006 24 A N 2.094 124.961 122.820 0.077 0.000 2.522 24 A HA 0.063 4.391 4.320 0.015 0.000 0.256 24 A C 0.363 177.992 177.584 0.075 0.000 1.086 24 A CA 0.106 52.198 52.037 0.092 0.000 0.763 24 A CB -0.711 18.326 19.000 0.061 0.000 1.024 24 A HN 0.490 nan 8.150 nan 0.000 0.502 25 Q N 1.825 121.713 119.800 0.146 0.000 2.257 25 Q HA 0.294 4.642 4.340 0.015 0.000 0.255 25 Q C -1.136 174.805 176.000 -0.098 0.000 0.920 25 Q CA -0.695 55.144 55.803 0.061 0.000 0.927 25 Q CB 1.362 30.258 28.738 0.264 0.000 1.229 25 Q HN 0.659 nan 8.270 nan 0.000 0.433 26 D N 2.064 122.250 120.400 -0.358 0.000 2.256 26 D HA 0.378 5.027 4.640 0.015 0.000 0.250 26 D C -0.980 174.765 176.300 -0.926 0.000 1.093 26 D CA 0.263 54.030 54.000 -0.388 0.000 0.882 26 D CB 0.591 41.262 40.800 -0.216 0.000 1.185 26 D HN 0.222 nan 8.370 nan 0.000 0.437 27 F N -0.362 119.596 119.950 0.012 0.000 2.588 27 F HA 0.338 4.873 4.527 0.014 0.000 0.314 27 F C 0.504 176.309 175.800 0.010 0.000 1.069 27 F CA -1.084 56.912 58.000 -0.006 0.000 0.931 27 F CB 1.690 40.659 39.000 -0.051 0.000 1.260 27 F HN -0.002 nan 8.300 nan 0.000 0.465 28 T N 0.323 114.961 114.554 0.140 0.000 2.733 28 T HA 0.659 5.018 4.350 0.015 0.000 0.294 28 T C -0.661 174.086 174.700 0.079 0.000 0.956 28 T CA -0.662 61.514 62.100 0.127 0.000 0.987 28 T CB 0.583 69.449 68.868 -0.004 0.000 0.920 28 T HN 0.666 nan 8.240 nan 0.000 0.470 29 V N 0.923 120.895 119.914 0.098 0.000 2.680 29 V HA 0.710 4.839 4.120 0.015 0.000 0.309 29 V C -0.015 176.044 176.094 -0.059 0.000 1.052 29 V CA -1.249 60.983 62.300 -0.114 0.000 0.908 29 V CB 1.633 33.269 31.823 -0.311 0.000 1.001 29 V HN 0.702 nan 8.190 nan 0.000 0.431 30 V N 4.450 124.176 119.914 -0.312 0.000 2.485 30 V HA 0.178 4.307 4.120 0.015 0.000 0.287 30 V C -0.008 175.965 176.094 -0.202 0.000 1.022 30 V CA 0.427 62.572 62.300 -0.259 0.000 1.067 30 V CB 0.014 31.445 31.823 -0.654 0.000 0.967 30 V HN 0.711 nan 8.190 nan 0.000 0.479 31 F N 4.067 123.961 119.950 -0.093 0.000 2.439 31 F HA 0.287 4.823 4.527 0.015 0.000 0.356 31 F C 0.463 176.187 175.800 -0.126 0.000 1.161 31 F CA -0.217 57.718 58.000 -0.108 0.000 1.151 31 F CB 0.496 39.436 39.000 -0.101 0.000 1.222 31 F HN 0.463 nan 8.300 nan 0.000 0.558 32 D N 1.976 122.351 120.400 -0.042 0.000 2.471 32 D HA 0.132 4.780 4.640 0.015 0.000 0.245 32 D C 0.866 177.177 176.300 0.018 0.000 1.116 32 D CA -0.402 53.590 54.000 -0.014 0.000 0.853 32 D CB 1.191 41.972 40.800 -0.032 0.000 1.123 32 D HN 0.485 nan 8.370 nan 0.000 0.540 33 T N -0.024 114.541 114.554 0.019 0.000 3.148 33 T HA 0.153 4.512 4.350 0.015 0.000 0.253 33 T C 1.456 176.340 174.700 0.308 0.000 1.134 33 T CA 0.292 62.443 62.100 0.086 0.000 1.051 33 T CB 0.174 68.920 68.868 -0.204 0.000 0.959 33 T HN 0.308 nan 8.240 nan 0.000 0.525 34 G N 0.841 109.803 108.800 0.270 0.000 3.233 34 G HA2 0.442 4.411 3.960 0.015 0.000 0.234 34 G HA3 0.442 4.411 3.960 0.015 0.000 0.234 34 G C 0.281 175.444 174.900 0.438 0.000 1.137 34 G CA 0.118 45.456 45.100 0.396 0.000 0.763 34 G HN 0.770 nan 8.290 nan 0.000 0.549 35 S N -2.007 113.873 115.700 0.300 0.000 2.671 35 S HA 0.649 5.128 4.470 0.015 0.000 0.277 35 S C -0.050 174.644 174.600 0.158 0.000 1.165 35 S CA -0.227 58.117 58.200 0.239 0.000 0.822 35 S CB 1.810 65.235 63.200 0.375 0.000 1.150 35 S HN -0.068 nan 8.310 nan 0.000 0.479 36 S N 0.134 115.903 115.700 0.115 0.000 2.787 36 S HA 0.361 4.840 4.470 0.015 0.000 0.255 36 S C -0.375 174.272 174.600 0.079 0.000 1.051 36 S CA -0.439 57.810 58.200 0.082 0.000 1.124 36 S CB -0.309 62.920 63.200 0.049 0.000 1.104 36 S HN 0.716 nan 8.310 nan 0.000 0.623 37 N N 1.461 120.234 118.700 0.122 0.000 2.456 37 N HA 0.604 5.353 4.740 0.015 0.000 0.296 37 N C -1.177 174.411 175.510 0.131 0.000 1.102 37 N CA -0.613 52.524 53.050 0.144 0.000 0.924 37 N CB 1.230 39.851 38.487 0.223 0.000 1.186 37 N HN 0.074 nan 8.380 nan 0.000 0.492 38 L N 3.352 124.632 121.223 0.095 0.000 2.296 38 L HA 0.672 5.021 4.340 0.015 0.000 0.286 38 L C -1.432 175.539 176.870 0.168 0.000 1.023 38 L CA -0.474 54.367 54.840 0.001 0.000 0.812 38 L CB 0.273 42.294 42.059 -0.063 0.000 1.223 38 L HN 0.619 nan 8.230 nan 0.000 0.421 39 W N 5.535 126.836 121.300 0.003 0.000 3.213 39 W HA 0.715 5.385 4.660 0.016 0.000 0.318 39 W C -1.886 174.602 176.519 -0.053 0.000 1.248 39 W CA -0.934 56.429 57.345 0.030 0.000 1.187 39 W CB 0.658 30.144 29.460 0.044 0.000 1.403 39 W HN 0.607 nan 8.180 nan 0.000 0.556 40 V N -1.563 118.404 119.914 0.088 0.000 3.102 40 V HA 0.736 4.865 4.120 0.015 0.000 0.312 40 V C -2.851 173.348 176.094 0.175 0.000 1.135 40 V CA -3.117 59.078 62.300 -0.174 0.000 1.022 40 V CB 1.737 33.056 31.823 -0.839 0.000 1.056 40 V HN 0.309 nan 8.190 nan 0.000 0.436 41 P HA 0.364 nan 4.420 nan 0.000 0.271 41 P C -0.502 176.906 177.300 0.179 0.000 1.218 41 P CA 0.251 63.495 63.100 0.240 0.000 0.780 41 P CB 0.827 32.677 31.700 0.251 0.000 0.901 42 S N 0.455 116.240 115.700 0.142 0.000 2.671 42 S HA 0.270 4.749 4.470 0.015 0.000 0.299 42 S C 0.744 175.310 174.600 -0.056 0.000 1.116 42 S CA -0.660 57.568 58.200 0.047 0.000 0.912 42 S CB 1.142 64.331 63.200 -0.018 0.000 1.130 42 S HN 0.173 nan 8.310 nan 0.000 0.501 43 V N 1.009 120.777 119.914 -0.243 0.000 3.026 43 V HA -0.050 4.079 4.120 0.015 0.000 0.265 43 V C 0.798 176.814 176.094 -0.130 0.000 1.121 43 V CA 1.373 63.541 62.300 -0.220 0.000 1.142 43 V CB -1.282 30.367 31.823 -0.291 0.000 0.730 43 V HN 0.837 nan 8.190 nan 0.000 0.503 44 Y N -1.140 119.180 120.300 0.033 0.000 2.529 44 Y HA 0.254 4.812 4.550 0.013 0.000 0.290 44 Y C 1.094 177.011 175.900 0.027 0.000 1.177 44 Y CA -0.675 57.439 58.100 0.023 0.000 1.305 44 Y CB -1.010 37.462 38.460 0.021 0.000 1.047 44 Y HN 0.335 nan 8.280 nan 0.000 0.522 45 c N -0.222 118.457 118.600 0.132 0.000 2.351 45 c HA 0.606 5.185 4.570 0.015 0.000 0.326 45 c C 1.119 175.256 174.090 0.077 0.000 1.272 45 c CA -0.141 56.249 56.329 0.101 0.000 1.650 45 c CB 0.442 43.012 42.510 0.101 0.000 2.257 45 c HN 0.333 nan 8.230 nan 0.000 0.505 46 S N 2.083 117.822 115.700 0.064 0.000 2.733 46 S HA 0.149 4.628 4.470 0.015 0.000 0.247 46 S C 0.421 175.043 174.600 0.036 0.000 1.043 46 S CA -0.227 58.001 58.200 0.047 0.000 1.066 46 S CB 0.244 63.467 63.200 0.038 0.000 1.045 46 S HN 0.838 nan 8.310 nan 0.000 0.586 47 S N 1.983 117.708 115.700 0.041 0.000 2.573 47 S HA 0.225 4.704 4.470 0.015 0.000 0.277 47 S C 1.473 176.101 174.600 0.047 0.000 1.346 47 S CA -0.321 57.898 58.200 0.031 0.000 1.034 47 S CB 0.417 63.639 63.200 0.038 0.000 0.879 47 S HN 0.291 nan 8.310 nan 0.000 0.528 48 L N 1.466 122.696 121.223 0.011 0.000 2.051 48 L HA -0.275 4.074 4.340 0.015 0.000 0.214 48 L C 2.716 179.744 176.870 0.263 0.000 1.076 48 L CA 1.791 56.641 54.840 0.017 0.000 0.758 48 L CB -0.835 41.061 42.059 -0.272 0.000 0.890 48 L HN 0.900 nan 8.230 nan 0.000 0.433 49 A N -1.084 121.887 122.820 0.252 0.000 1.940 49 A HA -0.248 4.081 4.320 0.015 0.000 0.219 49 A C 2.275 180.030 177.584 0.286 0.000 1.176 49 A CA 1.961 54.173 52.037 0.290 0.000 0.631 49 A CB -1.125 17.965 19.000 0.149 0.000 0.814 49 A HN 0.600 nan 8.150 nan 0.000 0.446 50 c N -0.427 118.285 118.600 0.187 0.000 2.472 50 c HA 0.012 4.591 4.570 0.015 0.000 0.278 50 c C 2.945 177.107 174.090 0.120 0.000 1.447 50 c CA 1.258 57.683 56.329 0.160 0.000 1.773 50 c CB -1.504 41.079 42.510 0.120 0.000 1.793 50 c HN 0.815 nan 8.230 nan 0.000 0.544 51 T N -0.776 113.844 114.554 0.110 0.000 3.054 51 T HA -0.062 4.297 4.350 0.015 0.000 0.259 51 T C 0.942 175.641 174.700 -0.001 0.000 1.092 51 T CA 1.242 63.378 62.100 0.061 0.000 1.121 51 T CB -0.664 68.246 68.868 0.071 0.000 0.912 51 T HN 0.816 nan 8.240 nan 0.000 0.489 52 N N -0.495 118.166 118.700 -0.065 0.000 2.235 52 N HA 0.215 4.964 4.740 0.015 0.000 0.231 52 N C -0.465 174.659 175.510 -0.643 0.000 1.177 52 N CA -0.747 52.116 53.050 -0.312 0.000 0.874 52 N CB 0.242 38.471 38.487 -0.429 0.000 1.097 52 N HN 0.367 nan 8.380 nan 0.000 0.518 53 H N -0.832 118.190 119.070 -0.081 0.000 2.907 53 H HA 0.380 4.944 4.556 0.013 0.000 0.361 53 H C -0.677 174.658 175.328 0.012 0.000 1.194 53 H CA -0.945 55.065 56.048 -0.064 0.000 1.152 53 H CB 0.886 30.614 29.762 -0.057 0.000 1.867 53 H HN 0.065 nan 8.280 nan 0.000 0.561 54 N N 1.588 120.378 118.700 0.150 0.000 2.513 54 N HA 0.159 4.908 4.740 0.015 0.000 0.268 54 N C -0.535 175.217 175.510 0.404 0.000 1.180 54 N CA 0.154 53.290 53.050 0.143 0.000 0.948 54 N CB 0.786 39.231 38.487 -0.070 0.000 1.083 54 N HN 0.360 nan 8.380 nan 0.000 0.455 55 R N 1.564 122.258 120.500 0.324 0.000 2.439 55 R HA 0.261 4.610 4.340 0.015 0.000 0.310 55 R C -0.583 175.938 176.300 0.367 0.000 0.955 55 R CA -0.779 55.510 56.100 0.315 0.000 0.853 55 R CB 1.244 31.621 30.300 0.128 0.000 1.171 55 R HN 0.413 nan 8.270 nan 0.000 0.449 56 F N 3.170 123.278 119.950 0.262 0.000 2.538 56 F HA 0.081 4.617 4.527 0.014 0.000 0.371 56 F C 0.236 176.017 175.800 -0.032 0.000 1.087 56 F CA -0.059 58.060 58.000 0.198 0.000 1.250 56 F CB 0.460 39.482 39.000 0.036 0.000 1.110 56 F HN 0.346 nan 8.300 nan 0.000 0.570 57 N N 8.104 126.332 118.700 -0.786 0.000 2.511 57 N HA 0.347 5.096 4.740 0.015 0.000 0.249 57 N C -2.239 172.661 175.510 -1.017 0.000 0.971 57 N CA -2.446 50.176 53.050 -0.713 0.000 0.938 57 N CB 1.637 39.890 38.487 -0.390 0.000 1.131 57 N HN 0.219 nan 8.380 nan 0.000 0.505 58 P HA -0.115 nan 4.420 nan 0.000 0.220 58 P C 0.979 178.054 177.300 -0.375 0.000 1.148 58 P CA 0.774 63.388 63.100 -0.810 0.000 0.803 58 P CB 0.416 31.553 31.700 -0.938 0.000 0.782 59 E N 0.298 120.336 120.200 -0.269 0.000 2.265 59 E HA -0.191 4.168 4.350 0.015 0.000 0.196 59 E C 0.462 177.003 176.600 -0.098 0.000 0.996 59 E CA 1.047 57.377 56.400 -0.116 0.000 0.832 59 E CB -0.370 29.279 29.700 -0.086 0.000 0.756 59 E HN 0.219 nan 8.360 nan 0.000 0.491 60 D N 0.380 120.681 120.400 -0.165 0.000 2.328 60 D HA 0.022 4.671 4.640 0.015 0.000 0.221 60 D C -0.145 176.125 176.300 -0.050 0.000 1.072 60 D CA 0.212 54.148 54.000 -0.107 0.000 0.850 60 D CB 0.504 41.226 40.800 -0.131 0.000 0.922 60 D HN -0.093 nan 8.370 nan 0.000 0.516 61 S N 0.030 115.720 115.700 -0.016 0.000 2.530 61 S HA 0.204 4.683 4.470 0.015 0.000 0.322 61 S C 1.250 175.947 174.600 0.162 0.000 1.085 61 S CA -0.618 57.652 58.200 0.116 0.000 1.096 61 S CB 1.163 64.519 63.200 0.259 0.000 0.988 61 S HN 0.056 nan 8.310 nan 0.000 0.466 62 S N 2.919 118.697 115.700 0.131 0.000 2.474 62 S HA -0.086 4.393 4.470 0.015 0.000 0.235 62 S C 1.327 176.011 174.600 0.140 0.000 0.997 62 S CA 1.223 59.492 58.200 0.116 0.000 0.949 62 S CB -0.650 62.598 63.200 0.080 0.000 0.766 62 S HN 0.841 nan 8.310 nan 0.000 0.517 63 T N -2.797 111.867 114.554 0.184 0.000 3.054 63 T HA 0.265 4.624 4.350 0.015 0.000 0.255 63 T C 0.066 174.911 174.700 0.241 0.000 1.035 63 T CA -0.613 61.593 62.100 0.178 0.000 0.941 63 T CB -0.581 68.380 68.868 0.154 0.000 1.026 63 T HN 0.367 nan 8.240 nan 0.000 0.533 64 Y N 3.136 123.560 120.300 0.207 0.000 2.442 64 Y HA 0.366 4.925 4.550 0.014 0.000 0.330 64 Y C 0.112 176.126 175.900 0.190 0.000 1.129 64 Y CA -0.408 57.851 58.100 0.264 0.000 1.365 64 Y CB 0.413 39.059 38.460 0.310 0.000 1.233 64 Y HN 0.202 nan 8.280 nan 0.000 0.529 65 Q N 4.186 123.671 119.800 -0.525 0.000 2.321 65 Q HA 0.396 4.744 4.340 0.015 0.000 0.270 65 Q C -0.869 174.748 176.000 -0.639 0.000 1.032 65 Q CA -1.022 54.545 55.803 -0.394 0.000 0.784 65 Q CB 1.826 30.449 28.738 -0.192 0.000 1.264 65 Q HN 0.779 nan 8.270 nan 0.000 0.448 66 S N 0.783 116.307 115.700 -0.294 0.000 2.610 66 S HA 0.642 5.121 4.470 0.015 0.000 0.273 66 S C 0.206 174.805 174.600 -0.001 0.000 1.274 66 S CA -0.627 57.533 58.200 -0.066 0.000 1.023 66 S CB 1.467 64.777 63.200 0.184 0.000 0.962 66 S HN 0.655 nan 8.310 nan 0.000 0.523 67 T N -1.717 112.858 114.554 0.036 0.000 2.926 67 T HA 0.547 4.906 4.350 0.015 0.000 0.289 67 T C 0.278 174.994 174.700 0.026 0.000 1.054 67 T CA -0.855 61.270 62.100 0.040 0.000 1.015 67 T CB 1.339 70.242 68.868 0.059 0.000 1.167 67 T HN 0.442 nan 8.240 nan 0.000 0.526 68 S N 0.434 116.142 115.700 0.014 0.000 2.614 68 S HA 0.231 4.709 4.470 0.015 0.000 0.230 68 S C 0.047 174.642 174.600 -0.009 0.000 0.952 68 S CA -0.464 57.735 58.200 -0.001 0.000 0.949 68 S CB -0.216 62.981 63.200 -0.004 0.000 0.786 68 S HN 0.598 nan 8.310 nan 0.000 0.478 69 E N 2.616 122.810 120.200 -0.009 0.000 2.191 69 E HA 0.408 4.766 4.350 0.015 0.000 0.274 69 E C 0.110 176.689 176.600 -0.034 0.000 0.948 69 E CA -0.171 56.217 56.400 -0.021 0.000 0.802 69 E CB 1.782 31.471 29.700 -0.019 0.000 1.137 69 E HN 0.361 nan 8.360 nan 0.000 0.397 70 T N -1.888 112.643 114.554 -0.039 0.000 2.950 70 T HA 0.687 5.045 4.350 0.015 0.000 0.288 70 T C -0.313 174.353 174.700 -0.058 0.000 1.035 70 T CA -0.850 61.221 62.100 -0.048 0.000 1.028 70 T CB 1.654 70.494 68.868 -0.046 0.000 1.109 70 T HN 0.170 nan 8.240 nan 0.000 0.514 71 V N 0.438 120.310 119.914 -0.070 0.000 2.841 71 V HA 0.759 4.888 4.120 0.015 0.000 0.310 71 V C -1.035 174.992 176.094 -0.111 0.000 1.090 71 V CA -0.469 61.781 62.300 -0.083 0.000 0.930 71 V CB 2.318 34.095 31.823 -0.076 0.000 1.014 71 V HN 1.173 nan 8.190 nan 0.000 0.425 72 S N 6.312 121.942 115.700 -0.117 0.000 2.647 72 S HA 0.775 5.254 4.470 0.015 0.000 0.300 72 S C -1.082 173.417 174.600 -0.169 0.000 1.129 72 S CA -0.468 57.648 58.200 -0.140 0.000 1.029 72 S CB 0.738 63.876 63.200 -0.104 0.000 1.007 72 S HN 0.566 nan 8.310 nan 0.000 0.484 73 I N 3.445 123.876 120.570 -0.232 0.000 2.545 73 I HA 0.424 4.603 4.170 0.015 0.000 0.292 73 I C -0.410 175.508 176.117 -0.333 0.000 1.040 73 I CA -0.586 60.525 61.300 -0.315 0.000 1.068 73 I CB 2.609 40.371 38.000 -0.395 0.000 1.251 73 I HN 0.397 nan 8.210 nan 0.000 0.424 74 T N 4.415 118.759 114.554 -0.350 0.000 2.786 74 T HA 0.557 4.915 4.350 0.015 0.000 0.283 74 T C -0.788 173.715 174.700 -0.327 0.000 0.992 74 T CA -0.503 61.458 62.100 -0.233 0.000 0.954 74 T CB 0.495 69.294 68.868 -0.114 0.000 0.934 74 T HN 0.177 nan 8.240 nan 0.000 0.440 75 Y N 0.456 120.786 120.300 0.051 0.000 2.519 75 Y HA 0.536 5.093 4.550 0.011 0.000 0.324 75 Y C 1.801 177.713 175.900 0.020 0.000 1.214 75 Y CA -0.701 57.439 58.100 0.066 0.000 1.260 75 Y CB 0.557 39.083 38.460 0.110 0.000 1.311 75 Y HN 0.695 nan 8.280 nan 0.000 0.505 76 G N -0.126 108.784 108.800 0.184 0.000 2.505 76 G HA2 -0.184 3.785 3.960 0.015 0.000 0.220 76 G HA3 -0.184 3.785 3.960 0.015 0.000 0.220 76 G C 0.236 175.130 174.900 -0.009 0.000 1.145 76 G CA 1.429 46.562 45.100 0.056 0.000 0.761 76 G HN 0.581 nan 8.290 nan 0.000 0.571 77 T N -1.596 112.922 114.554 -0.060 0.000 3.060 77 T HA 0.612 4.970 4.350 0.015 0.000 0.367 77 T C 0.219 174.918 174.700 -0.002 0.000 1.229 77 T CA 0.168 62.122 62.100 -0.244 0.000 1.104 77 T CB 1.200 69.509 68.868 -0.931 0.000 1.083 77 T HN 1.565 nan 8.240 nan 0.000 0.524 78 G N 1.344 110.215 108.800 0.118 0.000 2.655 78 G HA2 0.262 4.231 3.960 0.015 0.000 0.680 78 G HA3 0.262 4.231 3.960 0.015 0.000 0.680 78 G C -0.602 174.437 174.900 0.233 0.000 1.302 78 G CA -0.470 44.761 45.100 0.217 0.000 0.872 78 G HN 1.472 nan 8.290 nan 0.000 0.540 79 S N -1.087 114.715 115.700 0.169 0.000 2.536 79 S HA 0.842 5.321 4.470 0.015 0.000 0.271 79 S C -0.489 174.089 174.600 -0.037 0.000 1.134 79 S CA 0.506 58.737 58.200 0.051 0.000 0.897 79 S CB 1.385 64.590 63.200 0.010 0.000 1.094 79 S HN 2.130 nan 8.310 nan 0.000 0.473 80 M N 2.100 121.596 119.600 -0.172 0.000 2.501 80 M HA 0.776 5.265 4.480 0.015 0.000 0.293 80 M C -0.695 175.445 176.300 -0.267 0.000 1.192 80 M CA -0.305 54.806 55.300 -0.315 0.000 0.886 80 M CB 1.622 33.772 32.600 -0.750 0.000 1.710 80 M HN 0.512 nan 8.290 nan 0.000 0.457 81 T N -0.382 114.051 114.554 -0.201 0.000 2.863 81 T HA 1.002 5.361 4.350 0.015 0.000 0.285 81 T C -0.195 174.430 174.700 -0.125 0.000 1.009 81 T CA -0.070 61.941 62.100 -0.150 0.000 0.989 81 T CB 1.558 70.370 68.868 -0.093 0.000 1.004 81 T HN 1.363 nan 8.240 nan 0.000 0.455 82 G N 1.470 110.209 108.800 -0.102 0.000 2.682 82 G HA2 0.662 4.631 3.960 0.015 0.000 0.303 82 G HA3 0.662 4.631 3.960 0.015 0.000 0.303 82 G C -1.239 173.642 174.900 -0.033 0.000 1.341 82 G CA -0.970 44.103 45.100 -0.045 0.000 0.784 82 G HN 1.240 nan 8.290 nan 0.000 0.497 83 I N -1.578 118.993 120.570 0.001 0.000 2.493 83 I HA 0.705 4.884 4.170 0.015 0.000 0.298 83 I C -0.635 175.446 176.117 -0.061 0.000 0.998 83 I CA -1.106 60.188 61.300 -0.009 0.000 1.137 83 I CB 1.902 39.920 38.000 0.031 0.000 1.310 83 I HN 0.253 nan 8.210 nan 0.000 0.445 84 L N 5.563 126.732 121.223 -0.091 0.000 2.331 84 L HA 0.687 5.036 4.340 0.015 0.000 0.278 84 L C 0.646 177.398 176.870 -0.197 0.000 1.106 84 L CA -0.056 54.670 54.840 -0.190 0.000 0.824 84 L CB 0.967 42.928 42.059 -0.163 0.000 1.142 84 L HN 0.924 nan 8.230 nan 0.000 0.443 85 G N 1.828 110.382 108.800 -0.409 0.000 2.605 85 G HA2 0.589 4.558 3.960 0.015 0.000 0.296 85 G HA3 0.589 4.558 3.960 0.015 0.000 0.296 85 G C -1.960 172.652 174.900 -0.480 0.000 1.304 85 G CA -0.380 44.496 45.100 -0.374 0.000 0.941 85 G HN 0.273 nan 8.290 nan 0.000 0.475 86 Y N 0.329 120.441 120.300 -0.314 0.000 2.352 86 Y HA 0.596 5.155 4.550 0.016 0.000 0.339 86 Y C 0.089 176.048 175.900 0.098 0.000 0.992 86 Y CA -0.364 57.709 58.100 -0.044 0.000 1.100 86 Y CB 2.380 40.788 38.460 -0.088 0.000 1.192 86 Y HN 0.468 nan 8.280 nan 0.000 0.458 87 D N -0.269 120.396 120.400 0.442 0.000 2.677 87 D HA 0.251 4.900 4.640 0.015 0.000 0.298 87 D C -1.190 175.191 176.300 0.135 0.000 1.250 87 D CA -0.587 53.603 54.000 0.316 0.000 0.888 87 D CB 2.192 43.263 40.800 0.451 0.000 1.397 87 D HN 0.345 nan 8.370 nan 0.000 0.461 88 T N 0.614 115.224 114.554 0.092 0.000 2.779 88 T HA 0.380 4.738 4.350 0.015 0.000 0.296 88 T C 0.060 174.728 174.700 -0.054 0.000 0.938 88 T CA -0.298 61.817 62.100 0.025 0.000 1.119 88 T CB 0.526 69.423 68.868 0.047 0.000 0.891 88 T HN 0.075 nan 8.240 nan 0.000 0.526 89 V N 4.985 124.838 119.914 -0.102 0.000 2.370 89 V HA 0.264 4.393 4.120 0.015 0.000 0.283 89 V C 0.205 176.247 176.094 -0.088 0.000 1.023 89 V CA -0.772 61.436 62.300 -0.154 0.000 0.857 89 V CB 1.408 33.092 31.823 -0.231 0.000 0.985 89 V HN 0.815 nan 8.190 nan 0.000 0.443 90 Q N 3.243 123.013 119.800 -0.051 0.000 2.377 90 Q HA 0.534 4.883 4.340 0.015 0.000 0.249 90 Q C -0.789 175.205 176.000 -0.011 0.000 1.005 90 Q CA -0.061 55.729 55.803 -0.022 0.000 0.912 90 Q CB 1.929 30.672 28.738 0.009 0.000 1.223 90 Q HN 0.591 nan 8.270 nan 0.000 0.459 91 V N 2.115 122.004 119.914 -0.042 0.000 2.577 91 V HA 0.639 4.768 4.120 0.015 0.000 0.303 91 V C 0.440 176.506 176.094 -0.047 0.000 1.042 91 V CA 0.273 62.564 62.300 -0.016 0.000 0.872 91 V CB 1.482 33.255 31.823 -0.082 0.000 0.998 91 V HN 0.933 nan 8.190 nan 0.000 0.423 92 G N 4.626 113.476 108.800 0.083 0.000 2.356 92 G HA2 0.009 3.978 3.960 0.015 0.000 0.296 92 G HA3 0.009 3.978 3.960 0.015 0.000 0.296 92 G C 1.355 176.314 174.900 0.097 0.000 1.022 92 G CA 0.955 46.142 45.100 0.145 0.000 0.961 92 G HN 2.638 nan 8.290 nan 0.000 0.510 93 G N -1.795 107.042 108.800 0.062 0.000 2.168 93 G HA2 -0.287 3.682 3.960 0.015 0.000 0.263 93 G HA3 -0.287 3.682 3.960 0.015 0.000 0.263 93 G C 0.386 175.303 174.900 0.028 0.000 0.977 93 G CA 0.689 45.818 45.100 0.050 0.000 0.659 93 G HN 1.366 nan 8.290 nan 0.000 0.533 94 I N 1.105 121.672 120.570 -0.006 0.000 2.359 94 I HA 0.392 4.571 4.170 0.015 0.000 0.294 94 I C 0.365 176.457 176.117 -0.042 0.000 0.987 94 I CA -0.553 60.728 61.300 -0.031 0.000 1.225 94 I CB 2.000 39.954 38.000 -0.077 0.000 1.366 94 I HN -0.014 nan 8.210 nan 0.000 0.466 95 S N 3.919 119.603 115.700 -0.026 0.000 2.955 95 S HA 0.064 4.543 4.470 0.015 0.000 0.294 95 S C -0.126 174.453 174.600 -0.035 0.000 1.198 95 S CA -0.372 57.814 58.200 -0.023 0.000 1.008 95 S CB -0.346 62.851 63.200 -0.005 0.000 1.279 95 S HN 0.506 nan 8.310 nan 0.000 0.508 96 D N 3.727 124.093 120.400 -0.056 0.000 2.517 96 D HA 0.068 4.717 4.640 0.015 0.000 0.220 96 D C 0.537 176.820 176.300 -0.029 0.000 1.158 96 D CA -0.285 53.679 54.000 -0.061 0.000 0.992 96 D CB -0.029 40.712 40.800 -0.099 0.000 1.058 96 D HN 0.426 nan 8.370 nan 0.000 0.516 97 T N 0.921 115.470 114.554 -0.009 0.000 2.930 97 T HA 0.150 4.509 4.350 0.015 0.000 0.306 97 T C 0.565 175.294 174.700 0.048 0.000 1.045 97 T CA -0.653 61.459 62.100 0.020 0.000 1.134 97 T CB 0.188 69.063 68.868 0.012 0.000 0.961 97 T HN 0.502 nan 8.240 nan 0.000 0.545 98 N N -0.248 118.511 118.700 0.098 0.000 2.738 98 N HA -0.174 4.575 4.740 0.015 0.000 0.249 98 N C -0.742 174.945 175.510 0.296 0.000 1.047 98 N CA 0.443 53.611 53.050 0.198 0.000 0.707 98 N CB -0.860 37.683 38.487 0.092 0.000 0.937 98 N HN 0.809 nan 8.380 nan 0.000 0.545 99 Q N 1.197 121.116 119.800 0.200 0.000 2.331 99 Q HA 0.490 4.839 4.340 0.015 0.000 0.257 99 Q C -0.389 175.639 176.000 0.047 0.000 0.957 99 Q CA -0.463 55.394 55.803 0.091 0.000 0.923 99 Q CB 0.767 29.506 28.738 0.002 0.000 1.212 99 Q HN 0.444 nan 8.270 nan 0.000 0.443 100 I N 5.829 126.246 120.570 -0.253 0.000 2.648 100 I HA 0.296 4.475 4.170 0.015 0.000 0.284 100 I C -0.831 175.251 176.117 -0.059 0.000 1.153 100 I CA 0.003 60.984 61.300 -0.531 0.000 1.426 100 I CB 0.095 37.617 38.000 -0.797 0.000 1.381 100 I HN 0.742 nan 8.210 nan 0.000 0.571 101 F N 5.304 125.088 119.950 -0.277 0.000 2.713 101 F HA 0.744 5.280 4.527 0.014 0.000 0.311 101 F C -0.491 175.259 175.800 -0.083 0.000 1.141 101 F CA -1.061 56.846 58.000 -0.156 0.000 0.939 101 F CB 0.610 39.496 39.000 -0.190 0.000 1.325 101 F HN 0.402 nan 8.300 nan 0.000 0.453 102 G N 1.603 110.419 108.800 0.027 0.000 2.356 102 G HA2 0.574 4.543 3.960 0.015 0.000 0.298 102 G HA3 0.574 4.543 3.960 0.015 0.000 0.298 102 G C -1.792 173.126 174.900 0.031 0.000 1.145 102 G CA -0.738 44.353 45.100 -0.016 0.000 0.850 102 G HN 0.599 nan 8.290 nan 0.000 0.487 103 L N 2.534 123.725 121.223 -0.053 0.000 2.264 103 L HA 0.306 4.654 4.340 0.015 0.000 0.287 103 L C 1.036 177.979 176.870 0.121 0.000 1.039 103 L CA -0.407 54.477 54.840 0.074 0.000 0.829 103 L CB 1.346 43.468 42.059 0.107 0.000 1.211 103 L HN 0.622 nan 8.230 nan 0.000 0.427 104 S N 1.467 117.259 115.700 0.153 0.000 2.560 104 S HA 0.173 4.651 4.470 0.015 0.000 0.284 104 S C 0.631 175.291 174.600 0.099 0.000 1.327 104 S CA -0.270 57.977 58.200 0.078 0.000 1.055 104 S CB 1.022 64.266 63.200 0.074 0.000 0.868 104 S HN 0.712 nan 8.310 nan 0.000 0.506 105 E N 1.014 121.246 120.200 0.054 0.000 2.290 105 E HA 0.092 4.451 4.350 0.015 0.000 0.199 105 E C 0.251 176.873 176.600 0.036 0.000 0.912 105 E CA 0.703 57.147 56.400 0.074 0.000 0.924 105 E CB 0.618 30.347 29.700 0.049 0.000 0.901 105 E HN 0.892 nan 8.360 nan 0.000 0.487 106 T N -0.964 113.585 114.554 -0.009 0.000 2.886 106 T HA 0.461 4.820 4.350 0.015 0.000 0.292 106 T C -0.626 174.046 174.700 -0.047 0.000 1.012 106 T CA -0.848 61.242 62.100 -0.017 0.000 0.982 106 T CB 2.055 70.909 68.868 -0.023 0.000 1.018 106 T HN -0.152 nan 8.240 nan 0.000 0.451 107 E N 2.801 122.994 120.200 -0.012 0.000 3.108 107 E HA 0.290 4.649 4.350 0.015 0.000 0.228 107 E C -2.705 173.911 176.600 0.028 0.000 1.176 107 E CA -1.759 54.638 56.400 -0.004 0.000 0.881 107 E CB 1.296 31.020 29.700 0.040 0.000 1.354 107 E HN 0.500 nan 8.360 nan 0.000 0.400 108 P HA 0.197 nan 4.420 nan 0.000 0.269 108 P C 0.383 177.719 177.300 0.062 0.000 1.215 108 P CA 0.379 63.496 63.100 0.029 0.000 0.780 108 P CB 0.917 32.629 31.700 0.019 0.000 0.898 109 G N 1.066 109.897 108.800 0.051 0.000 2.610 109 G HA2 -0.075 3.894 3.960 0.015 0.000 0.304 109 G HA3 -0.075 3.894 3.960 0.015 0.000 0.304 109 G C 0.689 175.644 174.900 0.091 0.000 1.309 109 G CA 0.058 45.207 45.100 0.081 0.000 0.906 109 G HN 0.562 nan 8.290 nan 0.000 0.521 110 S N -1.449 114.342 115.700 0.151 0.000 2.497 110 S HA 0.279 4.758 4.470 0.015 0.000 0.221 110 S C 1.951 176.720 174.600 0.281 0.000 1.037 110 S CA 1.269 59.579 58.200 0.184 0.000 0.920 110 S CB 0.002 63.351 63.200 0.248 0.000 0.800 110 S HN 1.297 nan 8.310 nan 0.000 0.505 111 F N 3.308 123.363 119.950 0.175 0.000 2.046 111 F HA 0.024 4.556 4.527 0.008 0.000 0.297 111 F C 1.857 177.696 175.800 0.065 0.000 1.123 111 F CA 1.532 59.627 58.000 0.159 0.000 1.199 111 F CB -0.590 38.493 39.000 0.138 0.000 0.972 111 F HN 0.117 nan 8.300 nan 0.000 0.474 112 L N -1.068 120.151 121.223 -0.006 0.000 2.191 112 L HA -0.251 4.098 4.340 0.015 0.000 0.212 112 L C 2.297 179.019 176.870 -0.247 0.000 1.103 112 L CA 1.341 56.056 54.840 -0.208 0.000 0.769 112 L CB -0.921 41.156 42.059 0.031 0.000 0.908 112 L HN 0.304 nan 8.230 nan 0.000 0.438 113 Y N -0.591 119.582 120.300 -0.212 0.000 2.263 113 Y HA -0.242 4.322 4.550 0.023 0.000 0.292 113 Y C 2.057 177.773 175.900 -0.307 0.000 1.130 113 Y CA 1.512 59.469 58.100 -0.238 0.000 1.179 113 Y CB -0.074 38.166 38.460 -0.367 0.000 0.998 113 Y HN 0.049 nan 8.280 nan 0.000 0.532 114 Y N -0.094 120.093 120.300 -0.188 0.000 2.500 114 Y HA 0.395 4.950 4.550 0.007 0.000 0.270 114 Y C 1.360 177.021 175.900 -0.399 0.000 1.134 114 Y CA -0.172 57.771 58.100 -0.262 0.000 1.293 114 Y CB -0.694 37.712 38.460 -0.089 0.000 1.063 114 Y HN 0.059 nan 8.280 nan 0.000 0.534 115 A N 2.486 124.994 122.820 -0.521 0.000 2.488 115 A HA 0.135 4.464 4.320 0.015 0.000 0.249 115 A C -1.219 175.908 177.584 -0.763 0.000 1.083 115 A CA -0.951 50.559 52.037 -0.879 0.000 0.768 115 A CB 0.011 18.051 19.000 -1.600 0.000 1.017 115 A HN 0.133 nan 8.150 nan 0.000 0.496 116 P HA -0.014 nan 4.420 nan 0.000 0.229 116 P C 0.134 177.007 177.300 -0.712 0.000 1.160 116 P CA 0.671 63.383 63.100 -0.647 0.000 0.777 116 P CB -0.220 31.029 31.700 -0.750 0.000 0.814 117 F N -0.791 118.688 119.950 -0.785 0.000 2.377 117 F HA 0.489 5.025 4.527 0.015 0.000 0.328 117 F C 1.002 176.539 175.800 -0.438 0.000 1.094 117 F CA -0.977 56.596 58.000 -0.712 0.000 1.093 117 F CB 0.150 38.728 39.000 -0.703 0.000 1.214 117 F HN -0.399 nan 8.300 nan 0.000 0.518 118 D N 0.955 121.291 120.400 -0.106 0.000 2.259 118 D HA 0.219 4.868 4.640 0.015 0.000 0.216 118 D C 0.924 177.103 176.300 -0.202 0.000 0.961 118 D CA 1.121 55.066 54.000 -0.092 0.000 0.878 118 D CB 0.243 41.160 40.800 0.195 0.000 1.009 118 D HN 0.760 nan 8.370 nan 0.000 0.490 119 G N -0.439 108.193 108.800 -0.280 0.000 3.021 119 G HA2 0.666 4.635 3.960 0.015 0.000 0.290 119 G HA3 0.666 4.635 3.960 0.015 0.000 0.290 119 G C -1.407 173.012 174.900 -0.801 0.000 1.291 119 G CA -0.575 43.970 45.100 -0.926 0.000 0.834 119 G HN 0.009 nan 8.290 nan 0.000 0.564 120 I N 0.027 119.925 120.570 -1.121 0.000 2.582 120 I HA 0.423 4.602 4.170 0.015 0.000 0.292 120 I C -1.166 174.630 176.117 -0.536 0.000 1.066 120 I CA -0.563 60.332 61.300 -0.676 0.000 1.053 120 I CB 2.699 40.428 38.000 -0.451 0.000 1.241 120 I HN 0.274 nan 8.210 nan 0.000 0.421 121 L N 5.641 126.570 121.223 -0.490 0.000 2.337 121 L HA 0.629 4.977 4.340 0.015 0.000 0.269 121 L C 0.289 176.973 176.870 -0.310 0.000 1.018 121 L CA -0.271 54.290 54.840 -0.465 0.000 0.876 121 L CB 0.860 42.423 42.059 -0.827 0.000 1.236 121 L HN 0.728 nan 8.230 nan 0.000 0.436 122 G N 4.113 112.837 108.800 -0.126 0.000 2.403 122 G HA2 0.386 4.355 3.960 0.015 0.000 0.259 122 G HA3 0.386 4.355 3.960 0.015 0.000 0.259 122 G C 0.198 175.090 174.900 -0.015 0.000 1.244 122 G CA -0.383 44.708 45.100 -0.014 0.000 0.849 122 G HN 0.715 nan 8.290 nan 0.000 0.532 123 L N 1.519 122.748 121.223 0.010 0.000 3.016 123 L HA 0.320 4.669 4.340 0.015 0.000 0.267 123 L C 1.553 178.607 176.870 0.307 0.000 1.182 123 L CA -0.209 54.627 54.840 -0.005 0.000 0.997 123 L CB 0.164 42.029 42.059 -0.324 0.000 1.354 123 L HN 0.616 nan 8.230 nan 0.000 0.569 124 A N -0.866 122.109 122.820 0.259 0.000 2.388 124 A HA 0.472 4.801 4.320 0.015 0.000 0.280 124 A C -0.755 176.821 177.584 -0.013 0.000 1.377 124 A CA -0.162 51.983 52.037 0.179 0.000 0.863 124 A CB 0.048 19.166 19.000 0.196 0.000 1.416 124 A HN 0.089 nan 8.150 nan 0.000 0.517 125 Y N 0.059 120.250 120.300 -0.182 0.000 2.326 125 Y HA 0.231 4.789 4.550 0.014 0.000 0.333 125 Y C -1.036 174.817 175.900 -0.078 0.000 1.240 125 Y CA -1.110 56.898 58.100 -0.154 0.000 1.365 125 Y CB 0.410 38.715 38.460 -0.258 0.000 1.289 125 Y HN 0.457 nan 8.280 nan 0.000 0.548 126 P HA -0.194 nan 4.420 nan 0.000 0.219 126 P C 1.244 178.561 177.300 0.028 0.000 1.146 126 P CA 1.966 65.110 63.100 0.073 0.000 0.808 126 P CB -0.028 31.719 31.700 0.079 0.000 0.779 127 S N 0.615 116.323 115.700 0.013 0.000 2.419 127 S HA -0.150 4.328 4.470 0.015 0.000 0.235 127 S C 1.811 176.360 174.600 -0.086 0.000 1.019 127 S CA 1.298 59.470 58.200 -0.047 0.000 0.982 127 S CB -1.537 61.610 63.200 -0.089 0.000 0.789 127 S HN 0.397 nan 8.310 nan 0.000 0.490 128 I N -1.300 119.205 120.570 -0.109 0.000 3.941 128 I HA 0.406 4.585 4.170 0.015 0.000 0.335 128 I C 0.443 176.500 176.117 -0.100 0.000 1.402 128 I CA -0.519 60.682 61.300 -0.163 0.000 1.112 128 I CB 0.284 38.076 38.000 -0.347 0.000 1.043 128 I HN 0.080 nan 8.210 nan 0.000 0.395 129 S N 1.701 117.371 115.700 -0.049 0.000 2.448 129 S HA 0.292 4.771 4.470 0.015 0.000 0.279 129 S C 0.498 175.077 174.600 -0.035 0.000 1.195 129 S CA -0.266 57.921 58.200 -0.022 0.000 1.051 129 S CB 0.207 63.409 63.200 0.003 0.000 0.948 129 S HN 0.470 nan 8.310 nan 0.000 0.493 130 S N 4.187 119.861 115.700 -0.043 0.000 2.552 130 S HA 0.065 4.544 4.470 0.015 0.000 0.289 130 S C 1.009 175.584 174.600 -0.043 0.000 1.304 130 S CA 0.034 58.200 58.200 -0.056 0.000 1.063 130 S CB 0.488 63.642 63.200 -0.077 0.000 0.848 130 S HN 0.985 nan 8.310 nan 0.000 0.499 131 S N 1.424 117.097 115.700 -0.045 0.000 3.476 131 S HA -0.200 4.279 4.470 0.015 0.000 0.309 131 S C 1.128 175.711 174.600 -0.028 0.000 1.222 131 S CA 0.833 59.010 58.200 -0.038 0.000 0.922 131 S CB -1.976 61.197 63.200 -0.045 0.000 1.023 131 S HN 1.873 nan 8.310 nan 0.000 0.591 132 G N 0.404 109.190 108.800 -0.024 0.000 2.296 132 G HA2 -0.094 3.875 3.960 0.015 0.000 0.282 132 G HA3 -0.094 3.875 3.960 0.015 0.000 0.282 132 G C 0.193 175.088 174.900 -0.008 0.000 1.014 132 G CA 0.479 45.572 45.100 -0.012 0.000 0.812 132 G HN 1.976 nan 8.290 nan 0.000 0.508 133 A N 0.399 123.208 122.820 -0.019 0.000 2.491 133 A HA 0.565 4.893 4.320 0.015 0.000 0.261 133 A C 1.086 178.665 177.584 -0.007 0.000 1.101 133 A CA 0.875 52.894 52.037 -0.031 0.000 0.772 133 A CB 0.187 19.162 19.000 -0.042 0.000 1.043 133 A HN 0.913 nan 8.150 nan 0.000 0.501 134 T N 6.390 120.942 114.554 -0.003 0.000 2.778 134 T HA 0.223 4.582 4.350 0.015 0.000 0.282 134 T C -2.127 172.587 174.700 0.024 0.000 0.983 134 T CA 0.055 62.168 62.100 0.023 0.000 1.193 134 T CB -0.245 68.644 68.868 0.034 0.000 0.938 134 T HN 0.514 nan 8.240 nan 0.000 0.523 135 P HA 0.137 nan 4.420 nan 0.000 0.272 135 P C 1.126 178.457 177.300 0.051 0.000 1.240 135 P CA -0.510 62.624 63.100 0.055 0.000 0.791 135 P CB 0.500 32.253 31.700 0.088 0.000 0.978 136 V N 0.504 120.441 119.914 0.037 0.000 2.261 136 V HA -0.258 3.871 4.120 0.015 0.000 0.246 136 V C 2.012 178.134 176.094 0.048 0.000 1.047 136 V CA 1.907 64.211 62.300 0.007 0.000 1.015 136 V CB -1.266 30.532 31.823 -0.042 0.000 0.642 136 V HN 0.505 nan 8.190 nan 0.000 0.446 137 F N 1.417 121.390 119.950 0.039 0.000 2.161 137 F HA -0.207 4.329 4.527 0.014 0.000 0.300 137 F C 2.012 177.928 175.800 0.192 0.000 1.089 137 F CA 2.111 60.195 58.000 0.140 0.000 1.282 137 F CB -0.460 38.654 39.000 0.190 0.000 1.010 137 F HN 0.282 nan 8.300 nan 0.000 0.485 138 D N -0.712 119.747 120.400 0.098 0.000 2.144 138 D HA -0.193 4.456 4.640 0.015 0.000 0.199 138 D C 1.921 178.239 176.300 0.031 0.000 0.984 138 D CA 1.345 55.396 54.000 0.084 0.000 0.834 138 D CB -0.281 40.590 40.800 0.120 0.000 0.955 138 D HN 0.221 nan 8.370 nan 0.000 0.465 139 N N -0.204 118.495 118.700 -0.001 0.000 2.270 139 N HA -0.000 4.749 4.740 0.015 0.000 0.181 139 N C 1.541 177.009 175.510 -0.069 0.000 1.016 139 N CA 0.479 53.519 53.050 -0.018 0.000 0.870 139 N CB 0.061 38.547 38.487 -0.002 0.000 0.979 139 N HN 0.125 nan 8.380 nan 0.000 0.431 140 I N -0.524 119.972 120.570 -0.123 0.000 2.163 140 I HA -0.278 3.901 4.170 0.015 0.000 0.243 140 I C 2.197 178.230 176.117 -0.141 0.000 1.085 140 I CA 1.045 62.248 61.300 -0.160 0.000 1.347 140 I CB -0.313 37.551 38.000 -0.227 0.000 1.044 140 I HN 0.404 nan 8.210 nan 0.000 0.408 141 W N 2.340 123.417 121.300 -0.371 0.000 2.379 141 W HA -0.200 4.469 4.660 0.014 0.000 0.307 141 W C 2.123 178.574 176.519 -0.114 0.000 1.200 141 W CA 1.665 58.859 57.345 -0.250 0.000 1.297 141 W CB -0.384 28.903 29.460 -0.287 0.000 1.140 141 W HN 0.201 nan 8.180 nan 0.000 0.507 142 N N 0.129 118.699 118.700 -0.217 0.000 2.223 142 N HA -0.227 4.522 4.740 0.015 0.000 0.185 142 N C 1.567 176.929 175.510 -0.247 0.000 1.016 142 N CA 1.337 54.249 53.050 -0.229 0.000 0.863 142 N CB -0.359 38.095 38.487 -0.056 0.000 0.983 142 N HN 0.338 nan 8.380 nan 0.000 0.429 143 Q N -0.131 119.546 119.800 -0.205 0.000 2.403 143 Q HA 0.117 4.466 4.340 0.015 0.000 0.203 143 Q C 0.551 176.428 176.000 -0.206 0.000 0.932 143 Q CA 0.058 55.762 55.803 -0.166 0.000 0.945 143 Q CB 0.672 29.348 28.738 -0.103 0.000 1.045 143 Q HN 0.380 nan 8.270 nan 0.000 0.511 144 G N 1.561 110.159 108.800 -0.336 0.000 2.323 144 G HA2 -0.262 3.707 3.960 0.015 0.000 0.292 144 G HA3 -0.262 3.707 3.960 0.015 0.000 0.292 144 G C 0.402 175.200 174.900 -0.170 0.000 1.040 144 G CA 0.167 45.056 45.100 -0.351 0.000 0.942 144 G HN 0.386 nan 8.290 nan 0.000 0.506 145 L N -1.216 119.939 121.223 -0.114 0.000 2.509 145 L HA 0.262 4.611 4.340 0.015 0.000 0.222 145 L C 1.470 178.369 176.870 0.049 0.000 1.123 145 L CA 0.791 55.612 54.840 -0.032 0.000 0.856 145 L CB -0.036 41.999 42.059 -0.039 0.000 0.985 145 L HN 0.466 nan 8.230 nan 0.000 0.456 146 V N -5.975 114.005 119.914 0.110 0.000 3.046 146 V HA 0.507 4.635 4.120 0.015 0.000 0.316 146 V C 0.527 176.799 176.094 0.296 0.000 1.104 146 V CA -0.540 61.907 62.300 0.245 0.000 1.006 146 V CB 1.831 33.886 31.823 0.385 0.000 1.058 146 V HN -0.044 nan 8.190 nan 0.000 0.440 147 S N 0.034 115.931 115.700 0.328 0.000 2.502 147 S HA 0.209 4.688 4.470 0.015 0.000 0.228 147 S C 0.573 175.441 174.600 0.448 0.000 1.061 147 S CA 0.192 58.592 58.200 0.333 0.000 0.935 147 S CB -0.062 63.264 63.200 0.210 0.000 0.809 147 S HN 0.838 nan 8.310 nan 0.000 0.510 148 Q N 1.556 121.576 119.800 0.367 0.000 2.290 148 Q HA 0.289 4.638 4.340 0.015 0.000 0.259 148 Q C -1.281 174.866 176.000 0.244 0.000 0.941 148 Q CA -0.297 55.655 55.803 0.249 0.000 0.912 148 Q CB 1.277 30.137 28.738 0.205 0.000 1.244 148 Q HN -0.010 nan 8.270 nan 0.000 0.441 149 D N 3.702 124.058 120.400 -0.073 0.000 3.085 149 D HA 0.229 4.878 4.640 0.015 0.000 0.243 149 D C -1.322 175.055 176.300 0.128 0.000 1.232 149 D CA -0.208 53.646 54.000 -0.244 0.000 0.913 149 D CB -0.404 39.689 40.800 -1.179 0.000 1.108 149 D HN 0.326 nan 8.370 nan 0.000 0.468 150 L N -1.284 120.093 121.223 0.258 0.000 2.469 150 L HA 0.780 5.129 4.340 0.015 0.000 0.256 150 L C -1.072 175.782 176.870 -0.027 0.000 1.006 150 L CA -1.422 53.419 54.840 0.000 0.000 0.832 150 L CB 1.157 43.197 42.059 -0.032 0.000 1.421 150 L HN -0.119 nan 8.230 nan 0.000 0.410 151 F N -0.942 118.791 119.950 -0.361 0.000 2.603 151 F HA 0.976 5.512 4.527 0.015 0.000 0.317 151 F C -0.280 175.337 175.800 -0.306 0.000 1.066 151 F CA -0.650 57.101 58.000 -0.415 0.000 0.941 151 F CB 1.793 40.305 39.000 -0.814 0.000 1.291 151 F HN 0.801 nan 8.300 nan 0.000 0.472 152 S N 1.188 116.782 115.700 -0.176 0.000 2.536 152 S HA 0.854 5.333 4.470 0.015 0.000 0.287 152 S C -1.674 172.711 174.600 -0.358 0.000 1.101 152 S CA -0.688 57.291 58.200 -0.369 0.000 0.950 152 S CB 1.661 64.668 63.200 -0.322 0.000 1.056 152 S HN 0.788 nan 8.310 nan 0.000 0.481 153 V N 3.406 123.008 119.914 -0.519 0.000 2.495 153 V HA 0.549 4.678 4.120 0.015 0.000 0.298 153 V C -1.447 174.410 176.094 -0.394 0.000 1.031 153 V CA -0.665 61.424 62.300 -0.351 0.000 0.871 153 V CB 1.415 33.149 31.823 -0.149 0.000 0.988 153 V HN 0.924 nan 8.190 nan 0.000 0.432 154 Y N 5.729 125.832 120.300 -0.330 0.000 2.338 154 Y HA 0.697 5.256 4.550 0.016 0.000 0.333 154 Y C -1.087 174.661 175.900 -0.254 0.000 0.968 154 Y CA -1.194 56.779 58.100 -0.212 0.000 1.123 154 Y CB 1.455 39.708 38.460 -0.345 0.000 1.165 154 Y HN 0.514 nan 8.280 nan 0.000 0.452 155 L N 6.739 127.354 121.223 -1.013 0.000 2.325 155 L HA 0.475 4.823 4.340 0.015 0.000 0.281 155 L C 0.278 176.596 176.870 -0.919 0.000 1.004 155 L CA -0.921 53.335 54.840 -0.974 0.000 0.823 155 L CB 1.695 43.152 42.059 -1.004 0.000 1.236 155 L HN 0.778 nan 8.230 nan 0.000 0.415 156 S N 2.413 117.749 115.700 -0.608 0.000 2.608 156 S HA 0.682 5.161 4.470 0.015 0.000 0.261 156 S C 0.043 174.621 174.600 -0.035 0.000 1.314 156 S CA -0.502 57.552 58.200 -0.243 0.000 0.992 156 S CB 1.681 64.873 63.200 -0.013 0.000 0.935 156 S HN 0.686 nan 8.310 nan 0.000 0.564 157 A N 0.154 122.978 122.820 0.008 0.000 2.350 157 A HA 0.659 4.987 4.320 0.015 0.000 0.318 157 A C -0.218 177.377 177.584 0.018 0.000 1.132 157 A CA -0.638 51.413 52.037 0.022 0.000 0.811 157 A CB 0.159 19.162 19.000 0.004 0.000 1.313 157 A HN 0.930 nan 8.150 nan 0.000 0.454 158 D N 0.173 120.575 120.400 0.003 0.000 2.689 158 D HA -0.199 4.450 4.640 0.015 0.000 0.237 158 D C 0.157 176.442 176.300 -0.025 0.000 1.148 158 D CA 1.826 55.818 54.000 -0.013 0.000 0.656 158 D CB -1.025 39.770 40.800 -0.008 0.000 1.050 158 D HN 0.925 nan 8.370 nan 0.000 0.426 159 D N -1.468 118.906 120.400 -0.045 0.000 3.039 159 D HA -0.224 4.425 4.640 0.015 0.000 0.222 159 D C -0.050 176.224 176.300 -0.043 0.000 1.179 159 D CA 1.314 55.271 54.000 -0.072 0.000 0.880 159 D CB 0.152 40.899 40.800 -0.088 0.000 1.115 159 D HN 0.342 nan 8.370 nan 0.000 0.416 160 Q N 0.159 119.952 119.800 -0.011 0.000 2.354 160 Q HA 0.350 4.699 4.340 0.015 0.000 0.244 160 Q C 0.762 176.775 176.000 0.022 0.000 0.969 160 Q CA 0.008 55.819 55.803 0.014 0.000 0.885 160 Q CB 1.324 30.086 28.738 0.041 0.000 1.241 160 Q HN 0.396 nan 8.270 nan 0.000 0.461 161 S N -0.804 114.915 115.700 0.031 0.000 2.608 161 S HA 0.559 5.038 4.470 0.015 0.000 0.261 161 S C 0.987 175.650 174.600 0.104 0.000 1.314 161 S CA 0.109 58.337 58.200 0.046 0.000 0.992 161 S CB 0.988 64.211 63.200 0.038 0.000 0.935 161 S HN 0.930 nan 8.310 nan 0.000 0.564 162 G N -0.278 108.598 108.800 0.127 0.000 2.336 162 G HA2 -0.175 3.794 3.960 0.015 0.000 0.194 162 G HA3 -0.175 3.794 3.960 0.015 0.000 0.194 162 G C 0.101 175.179 174.900 0.297 0.000 0.999 162 G CA -0.126 45.118 45.100 0.240 0.000 0.669 162 G HN 0.943 nan 8.290 nan 0.000 0.482 163 S N 0.275 116.042 115.700 0.111 0.000 2.558 163 S HA 0.513 4.991 4.470 0.015 0.000 0.288 163 S C 0.426 175.015 174.600 -0.018 0.000 1.318 163 S CA 0.579 58.748 58.200 -0.052 0.000 1.056 163 S CB 1.661 64.817 63.200 -0.072 0.000 0.853 163 S HN 1.708 nan 8.310 nan 0.000 0.505 164 V N -0.049 119.816 119.914 -0.081 0.000 3.120 164 V HA 0.753 4.881 4.120 0.015 0.000 0.303 164 V C -0.959 174.996 176.094 -0.231 0.000 1.238 164 V CA -0.989 61.234 62.300 -0.129 0.000 1.008 164 V CB 1.814 33.600 31.823 -0.061 0.000 1.064 164 V HN 0.490 nan 8.190 nan 0.000 0.434 165 V N 3.687 123.415 119.914 -0.311 0.000 2.409 165 V HA 0.547 4.676 4.120 0.015 0.000 0.291 165 V C -0.238 175.658 176.094 -0.329 0.000 1.020 165 V CA -0.303 61.744 62.300 -0.422 0.000 0.848 165 V CB 1.468 32.864 31.823 -0.711 0.000 0.990 165 V HN 0.772 nan 8.190 nan 0.000 0.430 166 I N 5.429 125.858 120.570 -0.234 0.000 2.307 166 I HA 0.395 4.574 4.170 0.015 0.000 0.289 166 I C -0.665 175.417 176.117 -0.058 0.000 1.021 166 I CA -0.147 61.126 61.300 -0.044 0.000 1.224 166 I CB 0.749 38.805 38.000 0.093 0.000 1.376 166 I HN 0.383 nan 8.210 nan 0.000 0.470 167 F N 3.916 123.972 119.950 0.176 0.000 2.420 167 F HA 0.443 4.978 4.527 0.014 0.000 0.352 167 F C 1.381 177.367 175.800 0.309 0.000 1.108 167 F CA -0.167 58.005 58.000 0.287 0.000 1.162 167 F CB 1.301 40.487 39.000 0.310 0.000 1.118 167 F HN 0.718 nan 8.300 nan 0.000 0.510 168 G N 2.025 111.148 108.800 0.538 0.000 2.176 168 G HA2 0.128 4.096 3.960 0.015 0.000 0.252 168 G HA3 0.128 4.096 3.960 0.015 0.000 0.252 168 G C 0.110 175.187 174.900 0.295 0.000 1.024 168 G CA -0.060 45.303 45.100 0.438 0.000 0.755 168 G HN 1.397 nan 8.290 nan 0.000 0.507 169 G N -1.553 107.395 108.800 0.247 0.000 2.466 169 G HA2 0.633 4.601 3.960 0.015 0.000 0.291 169 G HA3 0.633 4.601 3.960 0.015 0.000 0.291 169 G C -1.178 173.851 174.900 0.216 0.000 1.460 169 G CA -0.519 44.709 45.100 0.214 0.000 0.791 169 G HN 0.744 nan 8.290 nan 0.000 0.505 170 I N 0.184 120.905 120.570 0.252 0.000 2.740 170 I HA 0.516 4.695 4.170 0.015 0.000 0.303 170 I C -1.325 174.981 176.117 0.314 0.000 1.044 170 I CA -0.756 60.760 61.300 0.359 0.000 1.064 170 I CB 2.610 40.828 38.000 0.362 0.000 1.249 170 I HN 0.381 nan 8.210 nan 0.000 0.433 171 D N 2.378 122.994 120.400 0.360 0.000 2.476 171 D HA 0.259 4.908 4.640 0.015 0.000 0.251 171 D C 0.379 176.624 176.300 -0.092 0.000 1.291 171 D CA -0.274 53.823 54.000 0.162 0.000 0.939 171 D CB 1.826 42.786 40.800 0.267 0.000 1.221 171 D HN 0.364 nan 8.370 nan 0.000 0.567 172 S N 1.175 116.712 115.700 -0.273 0.000 2.420 172 S HA -0.181 4.297 4.470 0.015 0.000 0.237 172 S C 1.917 176.009 174.600 -0.846 0.000 1.023 172 S CA 1.526 59.240 58.200 -0.810 0.000 0.991 172 S CB -0.039 62.840 63.200 -0.534 0.000 0.792 172 S HN 0.675 nan 8.310 nan 0.000 0.488 173 S N 0.134 115.474 115.700 -0.600 0.000 2.442 173 S HA -0.095 4.384 4.470 0.015 0.000 0.236 173 S C 1.402 175.579 174.600 -0.704 0.000 1.007 173 S CA 0.785 58.614 58.200 -0.618 0.000 0.965 173 S CB -0.626 62.205 63.200 -0.615 0.000 0.773 173 S HN 0.589 nan 8.310 nan 0.000 0.504 174 Y N 1.687 121.646 120.300 -0.568 0.000 2.519 174 Y HA 0.245 4.804 4.550 0.015 0.000 0.287 174 Y C 0.847 176.513 175.900 -0.391 0.000 1.128 174 Y CA -0.571 57.175 58.100 -0.591 0.000 1.282 174 Y CB -0.283 37.721 38.460 -0.760 0.000 1.027 174 Y HN 0.573 nan 8.280 nan 0.000 0.551 175 Y N -2.072 117.993 120.300 -0.391 0.000 2.536 175 Y HA 0.677 5.236 4.550 0.015 0.000 0.347 175 Y C -0.250 175.551 175.900 -0.164 0.000 1.000 175 Y CA -2.135 55.826 58.100 -0.232 0.000 1.051 175 Y CB 0.766 39.094 38.460 -0.220 0.000 1.259 175 Y HN -0.163 nan 8.280 nan 0.000 0.468 176 T N 0.106 114.723 114.554 0.106 0.000 2.795 176 T HA 0.745 5.104 4.350 0.015 0.000 0.282 176 T C 0.414 175.199 174.700 0.141 0.000 0.980 176 T CA 0.081 62.207 62.100 0.042 0.000 1.012 176 T CB 0.735 69.606 68.868 0.005 0.000 0.936 176 T HN 2.064 nan 8.240 nan 0.000 0.457 177 G N 1.760 110.617 108.800 0.095 0.000 2.482 177 G HA2 0.084 4.053 3.960 0.015 0.000 0.214 177 G HA3 0.084 4.053 3.960 0.015 0.000 0.214 177 G C -0.348 174.669 174.900 0.196 0.000 1.271 177 G CA -0.292 44.874 45.100 0.110 0.000 0.944 177 G HN 1.260 nan 8.290 nan 0.000 0.568 178 S N -1.040 114.751 115.700 0.153 0.000 2.532 178 S HA 0.716 5.195 4.470 0.015 0.000 0.301 178 S C 0.430 175.049 174.600 0.031 0.000 1.083 178 S CA -0.561 57.741 58.200 0.170 0.000 1.025 178 S CB 0.972 64.244 63.200 0.120 0.000 1.056 178 S HN 0.832 nan 8.310 nan 0.000 0.494 179 L N 4.209 125.376 121.223 -0.092 0.000 2.525 179 L HA 0.145 4.494 4.340 0.015 0.000 0.278 179 L C 0.366 177.007 176.870 -0.380 0.000 1.218 179 L CA 0.086 54.670 54.840 -0.427 0.000 0.878 179 L CB 0.195 41.832 42.059 -0.705 0.000 1.127 179 L HN 0.596 nan 8.230 nan 0.000 0.492 180 N N 3.046 121.504 118.700 -0.402 0.000 2.419 180 N HA 0.237 4.986 4.740 0.015 0.000 0.277 180 N C -1.239 174.017 175.510 -0.424 0.000 1.006 180 N CA -0.401 52.506 53.050 -0.238 0.000 0.923 180 N CB 1.239 39.718 38.487 -0.013 0.000 1.140 180 N HN 0.391 nan 8.380 nan 0.000 0.488 181 W N 1.349 122.640 121.300 -0.015 0.000 2.390 181 W HA 0.455 5.124 4.660 0.015 0.000 0.312 181 W C -0.168 176.337 176.519 -0.024 0.000 1.123 181 W CA -0.700 56.622 57.345 -0.039 0.000 1.202 181 W CB 1.090 30.535 29.460 -0.026 0.000 1.251 181 W HN 0.029 nan 8.180 nan 0.000 0.511 182 V N 5.398 125.415 119.914 0.171 0.000 2.444 182 V HA 0.395 4.524 4.120 0.015 0.000 0.294 182 V C -1.943 174.229 176.094 0.130 0.000 1.022 182 V CA -2.512 59.846 62.300 0.096 0.000 0.850 182 V CB 1.586 33.405 31.823 -0.007 0.000 0.992 182 V HN 0.303 nan 8.190 nan 0.000 0.426 183 P HA 0.178 nan 4.420 nan 0.000 0.276 183 P C -0.327 177.037 177.300 0.108 0.000 1.230 183 P CA -0.016 63.148 63.100 0.108 0.000 0.776 183 P CB 1.190 32.934 31.700 0.072 0.000 0.888 184 V N 3.723 123.720 119.914 0.139 0.000 2.521 184 V HA 0.006 4.135 4.120 0.015 0.000 0.286 184 V C 2.102 178.221 176.094 0.041 0.000 1.034 184 V CA 0.758 63.133 62.300 0.124 0.000 1.045 184 V CB 0.230 32.154 31.823 0.168 0.000 0.974 184 V HN 0.747 nan 8.190 nan 0.000 0.480 185 T N 2.304 116.876 114.554 0.029 0.000 2.894 185 T HA 0.080 4.439 4.350 0.015 0.000 0.258 185 T C 0.428 175.108 174.700 -0.034 0.000 1.043 185 T CA 0.355 62.458 62.100 0.004 0.000 1.141 185 T CB 0.173 69.051 68.868 0.017 0.000 0.873 185 T HN 0.336 nan 8.240 nan 0.000 0.449 186 V N 1.834 121.715 119.914 -0.055 0.000 2.569 186 V HA 0.356 4.484 4.120 0.015 0.000 0.301 186 V C -0.877 175.065 176.094 -0.255 0.000 1.044 186 V CA -1.044 61.188 62.300 -0.114 0.000 0.874 186 V CB 1.929 33.724 31.823 -0.048 0.000 1.002 186 V HN 0.367 nan 8.190 nan 0.000 0.424 187 E N 3.354 123.289 120.200 -0.442 0.000 1.865 187 E HA 0.516 4.875 4.350 0.015 0.000 0.269 187 E C 0.686 176.798 176.600 -0.813 0.000 1.177 187 E CA 0.298 56.086 56.400 -1.021 0.000 0.932 187 E CB 1.026 30.144 29.700 -0.970 0.000 1.066 187 E HN 0.918 nan 8.360 nan 0.000 0.405 188 G N 2.305 110.740 108.800 -0.609 0.000 3.125 188 G HA2 0.002 3.971 3.960 0.015 0.000 0.136 188 G HA3 0.002 3.971 3.960 0.015 0.000 0.136 188 G C -0.574 174.249 174.900 -0.128 0.000 1.411 188 G CA -0.363 44.558 45.100 -0.298 0.000 1.130 188 G HN 0.302 nan 8.290 nan 0.000 0.701 189 Y N -0.056 120.251 120.300 0.011 0.000 2.279 189 Y HA 0.374 4.932 4.550 0.013 0.000 0.350 189 Y C 0.002 175.967 175.900 0.108 0.000 1.288 189 Y CA -0.171 57.990 58.100 0.101 0.000 1.547 189 Y CB 0.351 38.880 38.460 0.114 0.000 1.381 189 Y HN 0.300 nan 8.280 nan 0.000 0.630 190 W N 1.873 123.430 121.300 0.429 0.000 2.072 190 W HA 0.316 4.984 4.660 0.014 0.000 0.413 190 W C -0.172 176.481 176.519 0.225 0.000 0.865 190 W CA -0.282 57.284 57.345 0.367 0.000 1.579 190 W CB -0.119 29.591 29.460 0.418 0.000 1.720 190 W HN 0.263 nan 8.180 nan 0.000 0.301 191 Q N 3.881 123.876 119.800 0.326 0.000 2.278 191 Q HA 0.578 4.927 4.340 0.015 0.000 0.257 191 Q C -0.235 175.842 176.000 0.129 0.000 0.928 191 Q CA -0.480 55.434 55.803 0.184 0.000 0.932 191 Q CB 0.910 29.731 28.738 0.138 0.000 1.221 191 Q HN 0.585 nan 8.270 nan 0.000 0.434 192 I N -0.747 119.868 120.570 0.076 0.000 3.145 192 I HA 0.584 4.763 4.170 0.015 0.000 0.313 192 I C -0.694 175.427 176.117 0.008 0.000 1.122 192 I CA -1.031 60.289 61.300 0.034 0.000 0.987 192 I CB 2.461 40.457 38.000 -0.007 0.000 1.236 192 I HN 0.262 nan 8.210 nan 0.000 0.453 193 T N 2.824 117.379 114.554 0.002 0.000 2.771 193 T HA 0.442 4.800 4.350 0.015 0.000 0.291 193 T C -0.145 174.537 174.700 -0.031 0.000 0.954 193 T CA -0.341 61.755 62.100 -0.007 0.000 1.045 193 T CB 1.215 70.085 68.868 0.004 0.000 0.917 193 T HN 0.375 nan 8.240 nan 0.000 0.484 194 V N 4.210 124.094 119.914 -0.050 0.000 2.407 194 V HA 0.149 4.277 4.120 0.015 0.000 0.278 194 V C 0.849 176.910 176.094 -0.055 0.000 1.037 194 V CA -0.447 61.818 62.300 -0.059 0.000 0.900 194 V CB 1.432 33.195 31.823 -0.099 0.000 0.983 194 V HN 0.858 nan 8.190 nan 0.000 0.459 195 D N 2.450 122.833 120.400 -0.028 0.000 2.149 195 D HA 0.000 4.649 4.640 0.015 0.000 0.201 195 D C 0.845 177.109 176.300 -0.061 0.000 0.972 195 D CA 1.391 55.372 54.000 -0.031 0.000 0.835 195 D CB 0.356 41.150 40.800 -0.010 0.000 0.966 195 D HN 0.725 nan 8.370 nan 0.000 0.476 196 S N -1.121 114.528 115.700 -0.085 0.000 2.597 196 S HA 0.508 4.987 4.470 0.015 0.000 0.274 196 S C -1.202 173.273 174.600 -0.208 0.000 1.132 196 S CA -0.988 57.130 58.200 -0.137 0.000 0.835 196 S CB 1.001 64.141 63.200 -0.100 0.000 1.092 196 S HN 0.006 nan 8.310 nan 0.000 0.457 197 I N 2.300 122.684 120.570 -0.310 0.000 2.389 197 I HA 0.587 4.766 4.170 0.015 0.000 0.288 197 I C 0.046 175.967 176.117 -0.328 0.000 0.999 197 I CA -0.314 60.699 61.300 -0.477 0.000 1.129 197 I CB 2.116 39.684 38.000 -0.720 0.000 1.288 197 I HN 0.968 nan 8.210 nan 0.000 0.444 198 T N 3.226 117.614 114.554 -0.276 0.000 2.916 198 T HA 0.783 5.142 4.350 0.015 0.000 0.292 198 T C -0.641 173.972 174.700 -0.146 0.000 1.064 198 T CA -0.877 61.120 62.100 -0.172 0.000 1.011 198 T CB 2.467 71.271 68.868 -0.107 0.000 1.152 198 T HN 0.540 nan 8.240 nan 0.000 0.510 199 M N 2.408 121.948 119.600 -0.099 0.000 2.238 199 M HA 0.369 4.858 4.480 0.015 0.000 0.278 199 M C -0.900 175.380 176.300 -0.034 0.000 1.040 199 M CA -0.367 54.899 55.300 -0.057 0.000 0.969 199 M CB 1.290 33.845 32.600 -0.074 0.000 1.694 199 M HN 0.876 nan 8.290 nan 0.000 0.472 200 N N 3.024 121.718 118.700 -0.011 0.000 2.716 200 N HA -0.182 4.567 4.740 0.015 0.000 0.250 200 N C 0.581 176.082 175.510 -0.015 0.000 1.033 200 N CA 1.772 54.819 53.050 -0.006 0.000 0.727 200 N CB -1.195 37.291 38.487 -0.001 0.000 0.950 200 N HN 1.206 nan 8.380 nan 0.000 0.541 201 G N -1.187 107.600 108.800 -0.022 0.000 2.155 201 G HA2 -0.336 3.633 3.960 0.015 0.000 0.257 201 G HA3 -0.336 3.633 3.960 0.015 0.000 0.257 201 G C -0.166 174.714 174.900 -0.033 0.000 0.983 201 G CA 0.802 45.887 45.100 -0.026 0.000 0.676 201 G HN 0.613 nan 8.290 nan 0.000 0.528 202 E N 0.051 120.226 120.200 -0.042 0.000 2.199 202 E HA 0.710 5.069 4.350 0.015 0.000 0.265 202 E C 0.320 176.879 176.600 -0.069 0.000 0.882 202 E CA 0.092 56.463 56.400 -0.047 0.000 0.759 202 E CB 1.210 30.886 29.700 -0.040 0.000 1.148 202 E HN 0.903 nan 8.360 nan 0.000 0.412 203 A N 5.044 127.821 122.820 -0.071 0.000 2.484 203 A HA 0.201 4.530 4.320 0.015 0.000 0.268 203 A C 1.089 178.618 177.584 -0.093 0.000 1.114 203 A CA 0.103 52.084 52.037 -0.093 0.000 0.780 203 A CB -0.590 18.364 19.000 -0.077 0.000 1.061 203 A HN 0.785 nan 8.150 nan 0.000 0.505 204 I N -0.333 120.160 120.570 -0.128 0.000 3.645 204 I HA 0.569 4.748 4.170 0.015 0.000 0.300 204 I C 0.651 176.708 176.117 -0.100 0.000 1.260 204 I CA 0.620 61.846 61.300 -0.123 0.000 1.365 204 I CB 0.060 37.963 38.000 -0.162 0.000 1.077 204 I HN 0.605 nan 8.210 nan 0.000 0.439 205 A N -0.213 122.533 122.820 -0.123 0.000 2.567 205 A HA 0.440 4.769 4.320 0.015 0.000 0.291 205 A C 0.165 177.662 177.584 -0.146 0.000 1.048 205 A CA 0.011 52.006 52.037 -0.070 0.000 0.661 205 A CB 0.449 19.432 19.000 -0.027 0.000 1.288 205 A HN 0.559 nan 8.150 nan 0.000 0.424 206 c N 0.150 118.705 118.600 -0.075 0.000 4.167 206 c HA -0.057 4.522 4.570 0.015 0.000 0.302 206 c C 1.761 175.788 174.090 -0.105 0.000 1.384 206 c CA 1.072 57.331 56.329 -0.117 0.000 2.041 206 c CB -2.682 39.625 42.510 -0.338 0.000 1.303 206 c HN 2.372 nan 8.230 nan 0.000 0.718 207 A N -0.006 122.777 122.820 -0.062 0.000 1.972 207 A HA -0.089 4.240 4.320 0.015 0.000 0.219 207 A C 1.840 179.399 177.584 -0.042 0.000 1.169 207 A CA 1.961 53.966 52.037 -0.055 0.000 0.635 207 A CB -0.246 18.732 19.000 -0.036 0.000 0.810 207 A HN 0.905 nan 8.150 nan 0.000 0.446 208 E N -1.179 119.004 120.200 -0.028 0.000 2.685 208 E HA 0.411 4.770 4.350 0.015 0.000 0.208 208 E C 0.169 176.758 176.600 -0.017 0.000 0.996 208 E CA 0.073 56.462 56.400 -0.019 0.000 1.054 208 E CB 0.227 29.923 29.700 -0.007 0.000 1.075 208 E HN 0.688 nan 8.360 nan 0.000 0.460 209 G N 1.116 109.896 108.800 -0.034 0.000 2.719 209 G HA2 -0.154 3.815 3.960 0.015 0.000 0.686 209 G HA3 -0.154 3.815 3.960 0.015 0.000 0.686 209 G C -0.268 174.621 174.900 -0.019 0.000 1.201 209 G CA -0.710 44.370 45.100 -0.034 0.000 0.768 209 G HN 0.400 nan 8.290 nan 0.000 0.629 210 c N 0.334 118.916 118.600 -0.030 0.000 3.311 210 c HA 0.879 5.457 4.570 0.015 0.000 0.325 210 c C -0.511 173.596 174.090 0.028 0.000 1.352 210 c CA -1.308 55.032 56.329 0.019 0.000 1.308 210 c CB 1.921 44.441 42.510 0.016 0.000 1.619 210 c HN 1.045 nan 8.230 nan 0.000 0.469 211 Q N 1.062 120.921 119.800 0.099 0.000 2.243 211 Q HA 0.725 5.074 4.340 0.015 0.000 0.252 211 Q C -0.029 176.056 176.000 0.141 0.000 0.909 211 Q CA 0.285 56.142 55.803 0.090 0.000 0.922 211 Q CB 1.863 30.652 28.738 0.085 0.000 1.215 211 Q HN 1.168 nan 8.270 nan 0.000 0.427 212 A N 2.748 125.613 122.820 0.075 0.000 2.498 212 A HA 0.800 5.129 4.320 0.015 0.000 0.298 212 A C -0.714 176.883 177.584 0.021 0.000 1.075 212 A CA -0.820 51.256 52.037 0.065 0.000 0.714 212 A CB 1.113 20.100 19.000 -0.022 0.000 1.299 212 A HN 0.749 nan 8.150 nan 0.000 0.407 213 I N -0.613 119.958 120.570 0.001 0.000 2.441 213 I HA 0.744 4.923 4.170 0.015 0.000 0.295 213 I C -1.010 175.122 176.117 0.024 0.000 0.994 213 I CA -0.978 60.342 61.300 0.033 0.000 1.144 213 I CB 1.970 39.942 38.000 -0.047 0.000 1.314 213 I HN 0.187 nan 8.210 nan 0.000 0.445 214 V N 4.999 124.986 119.914 0.123 0.000 2.353 214 V HA 0.227 4.356 4.120 0.015 0.000 0.264 214 V C -0.465 175.758 176.094 0.215 0.000 1.049 214 V CA 0.182 62.547 62.300 0.109 0.000 0.896 214 V CB 0.401 32.288 31.823 0.106 0.000 1.025 214 V HN 0.732 nan 8.190 nan 0.000 0.475 215 D N 3.444 123.916 120.400 0.120 0.000 2.462 215 D HA 0.234 4.883 4.640 0.015 0.000 0.245 215 D C 1.312 177.662 176.300 0.084 0.000 1.122 215 D CA -0.155 53.917 54.000 0.120 0.000 0.864 215 D CB 2.009 42.858 40.800 0.082 0.000 1.098 215 D HN 0.563 nan 8.370 nan 0.000 0.541 216 T N 0.111 114.704 114.554 0.066 0.000 2.881 216 T HA -0.023 4.336 4.350 0.015 0.000 0.270 216 T C 1.739 176.472 174.700 0.055 0.000 1.068 216 T CA 0.789 62.901 62.100 0.020 0.000 1.131 216 T CB -0.074 68.774 68.868 -0.033 0.000 0.871 216 T HN 0.347 nan 8.240 nan 0.000 0.479 217 G N 0.572 109.410 108.800 0.063 0.000 2.920 217 G HA2 0.256 4.225 3.960 0.015 0.000 0.208 217 G HA3 0.256 4.225 3.960 0.015 0.000 0.208 217 G C 0.262 175.210 174.900 0.081 0.000 1.159 217 G CA -0.088 45.048 45.100 0.059 0.000 0.784 217 G HN 0.500 nan 8.290 nan 0.000 0.535 218 T N -0.068 114.536 114.554 0.084 0.000 2.823 218 T HA 0.375 4.734 4.350 0.015 0.000 0.279 218 T C 1.161 175.920 174.700 0.098 0.000 0.998 218 T CA -0.439 61.708 62.100 0.079 0.000 0.994 218 T CB 1.935 70.833 68.868 0.051 0.000 0.960 218 T HN 0.017 nan 8.240 nan 0.000 0.448 219 S N 2.177 117.943 115.700 0.110 0.000 2.377 219 S HA 0.173 4.651 4.470 0.015 0.000 0.223 219 S C 0.833 175.485 174.600 0.087 0.000 1.030 219 S CA 0.505 58.781 58.200 0.127 0.000 0.970 219 S CB -0.079 63.203 63.200 0.138 0.000 0.830 219 S HN 0.464 nan 8.310 nan 0.000 0.473 220 L N 0.755 122.013 121.223 0.058 0.000 2.335 220 L HA 0.479 4.828 4.340 0.015 0.000 0.268 220 L C -0.751 176.116 176.870 -0.006 0.000 1.016 220 L CA -1.116 53.735 54.840 0.019 0.000 0.805 220 L CB 0.455 42.529 42.059 0.026 0.000 1.311 220 L HN 0.084 nan 8.230 nan 0.000 0.456 221 L N 0.859 122.035 121.223 -0.079 0.000 2.283 221 L HA 0.331 4.680 4.340 0.015 0.000 0.287 221 L C -0.104 176.812 176.870 0.076 0.000 1.073 221 L CA 0.532 55.338 54.840 -0.057 0.000 0.822 221 L CB 0.641 42.494 42.059 -0.344 0.000 1.186 221 L HN 0.523 nan 8.230 nan 0.000 0.436 222 T N 2.593 117.209 114.554 0.103 0.000 2.855 222 T HA 0.897 5.256 4.350 0.015 0.000 0.281 222 T C 0.143 174.768 174.700 -0.125 0.000 1.007 222 T CA -0.533 61.581 62.100 0.023 0.000 1.009 222 T CB 1.855 70.708 68.868 -0.026 0.000 0.983 222 T HN 0.750 nan 8.240 nan 0.000 0.455 223 G N 1.899 110.444 108.800 -0.424 0.000 2.645 223 G HA2 0.646 4.615 3.960 0.015 0.000 0.292 223 G HA3 0.646 4.615 3.960 0.015 0.000 0.292 223 G C -3.333 171.107 174.900 -0.767 0.000 1.415 223 G CA -1.287 43.088 45.100 -1.209 0.000 0.785 223 G HN 0.424 nan 8.290 nan 0.000 0.483 224 P HA 0.102 nan 4.420 nan 0.000 0.267 224 P C 1.420 178.574 177.300 -0.243 0.000 1.200 224 P CA 0.408 63.292 63.100 -0.360 0.000 0.772 224 P CB 0.741 32.292 31.700 -0.249 0.000 0.855 225 T N -0.925 113.543 114.554 -0.142 0.000 2.699 225 T HA -0.235 4.124 4.350 0.015 0.000 0.268 225 T C 1.927 176.590 174.700 -0.061 0.000 1.036 225 T CA 1.888 63.937 62.100 -0.086 0.000 1.147 225 T CB -1.074 67.761 68.868 -0.054 0.000 0.862 225 T HN 0.396 nan 8.240 nan 0.000 0.446 226 S N 2.693 118.363 115.700 -0.051 0.000 2.348 226 S HA -0.012 4.467 4.470 0.015 0.000 0.221 226 S C -0.448 174.146 174.600 -0.009 0.000 1.033 226 S CA 1.160 59.346 58.200 -0.024 0.000 1.010 226 S CB -1.305 61.887 63.200 -0.013 0.000 0.891 226 S HN 0.403 nan 8.310 nan 0.000 0.442 227 P HA -0.028 nan 4.420 nan 0.000 0.215 227 P C 1.514 178.843 177.300 0.047 0.000 1.157 227 P CA 0.870 64.018 63.100 0.081 0.000 0.863 227 P CB -0.135 31.716 31.700 0.251 0.000 0.787 228 I N -0.291 120.270 120.570 -0.015 0.000 2.264 228 I HA -0.243 3.936 4.170 0.015 0.000 0.248 228 I C 2.185 178.277 176.117 -0.042 0.000 1.111 228 I CA 1.767 63.050 61.300 -0.029 0.000 1.382 228 I CB -1.769 36.210 38.000 -0.034 0.000 1.060 228 I HN -0.081 nan 8.210 nan 0.000 0.418 229 A N 1.251 124.054 122.820 -0.029 0.000 1.908 229 A HA -0.252 4.077 4.320 0.015 0.000 0.218 229 A C 2.089 179.652 177.584 -0.035 0.000 1.181 229 A CA 2.196 54.219 52.037 -0.023 0.000 0.627 229 A CB -0.776 18.215 19.000 -0.016 0.000 0.818 229 A HN 0.430 nan 8.150 nan 0.000 0.445 230 N N 0.162 118.839 118.700 -0.038 0.000 2.084 230 N HA -0.095 4.654 4.740 0.015 0.000 0.190 230 N C 1.550 177.005 175.510 -0.092 0.000 1.030 230 N CA 1.641 54.662 53.050 -0.049 0.000 0.849 230 N CB -0.532 37.932 38.487 -0.038 0.000 1.012 230 N HN 0.572 nan 8.380 nan 0.000 0.423 231 I N 1.097 121.579 120.570 -0.147 0.000 2.208 231 I HA -0.281 3.898 4.170 0.015 0.000 0.245 231 I C 2.148 178.123 176.117 -0.237 0.000 1.097 231 I CA 1.052 62.178 61.300 -0.289 0.000 1.363 231 I CB -0.249 37.425 38.000 -0.542 0.000 1.051 231 I HN 0.148 nan 8.210 nan 0.000 0.413 232 Q N 0.374 120.088 119.800 -0.144 0.000 2.084 232 Q HA -0.147 4.202 4.340 0.015 0.000 0.202 232 Q C 2.448 178.435 176.000 -0.022 0.000 0.978 232 Q CA 1.769 57.544 55.803 -0.047 0.000 0.844 232 Q CB -0.504 28.235 28.738 0.001 0.000 0.898 232 Q HN 0.486 nan 8.270 nan 0.000 0.426 233 S N 1.621 117.302 115.700 -0.032 0.000 2.368 233 S HA -0.113 4.366 4.470 0.015 0.000 0.224 233 S C 1.450 176.038 174.600 -0.019 0.000 1.029 233 S CA 1.151 59.341 58.200 -0.017 0.000 0.988 233 S CB -0.191 62.997 63.200 -0.019 0.000 0.838 233 S HN 0.328 nan 8.310 nan 0.000 0.462 234 D N 1.868 122.240 120.400 -0.046 0.000 2.182 234 D HA -0.083 4.565 4.640 0.015 0.000 0.201 234 D C 1.688 177.979 176.300 -0.015 0.000 0.986 234 D CA 0.982 54.954 54.000 -0.047 0.000 0.847 234 D CB -0.276 40.470 40.800 -0.091 0.000 0.942 234 D HN 0.620 nan 8.370 nan 0.000 0.467 235 I N -4.091 116.477 120.570 -0.003 0.000 3.956 235 I HA 0.357 4.536 4.170 0.015 0.000 0.333 235 I C 1.060 177.227 176.117 0.083 0.000 1.302 235 I CA 0.257 61.603 61.300 0.076 0.000 1.122 235 I CB 0.202 38.294 38.000 0.153 0.000 1.013 235 I HN -0.058 nan 8.210 nan 0.000 0.405 236 G N 1.996 110.825 108.800 0.048 0.000 2.221 236 G HA2 -0.197 3.772 3.960 0.015 0.000 0.265 236 G HA3 -0.197 3.772 3.960 0.015 0.000 0.265 236 G C 0.263 175.196 174.900 0.055 0.000 1.041 236 G CA 0.101 45.228 45.100 0.046 0.000 0.807 236 G HN 0.942 nan 8.290 nan 0.000 0.502 237 A N 0.040 122.896 122.820 0.060 0.000 2.328 237 A HA 0.824 5.153 4.320 0.015 0.000 0.284 237 A C 0.670 178.284 177.584 0.048 0.000 1.160 237 A CA 0.643 52.721 52.037 0.068 0.000 0.818 237 A CB 0.759 19.814 19.000 0.093 0.000 1.087 237 A HN 1.915 nan 8.150 nan 0.000 0.504 238 S N 1.879 117.607 115.700 0.047 0.000 2.513 238 S HA 0.538 5.017 4.470 0.015 0.000 0.299 238 S C -0.503 174.121 174.600 0.039 0.000 1.087 238 S CA -0.784 57.438 58.200 0.037 0.000 1.012 238 S CB 1.422 64.641 63.200 0.031 0.000 1.044 238 S HN 0.777 nan 8.310 nan 0.000 0.485 239 E N 1.549 121.769 120.200 0.034 0.000 2.360 239 E HA 0.150 4.508 4.350 0.015 0.000 0.269 239 E C 0.180 176.797 176.600 0.030 0.000 1.022 239 E CA -0.316 56.104 56.400 0.033 0.000 0.887 239 E CB 0.451 30.168 29.700 0.028 0.000 0.990 239 E HN 0.727 nan 8.360 nan 0.000 0.426 240 N N 1.508 120.227 118.700 0.031 0.000 2.717 240 N HA 0.122 4.871 4.740 0.015 0.000 0.314 240 N C 0.279 175.804 175.510 0.025 0.000 1.324 240 N CA -0.318 52.749 53.050 0.027 0.000 0.902 240 N CB 0.223 38.727 38.487 0.028 0.000 1.126 240 N HN 0.235 nan 8.380 nan 0.000 0.579 241 S N -0.971 114.743 115.700 0.023 0.000 2.406 241 S HA -0.028 4.451 4.470 0.015 0.000 0.224 241 S C 0.637 175.250 174.600 0.022 0.000 1.030 241 S CA 0.896 59.108 58.200 0.020 0.000 0.958 241 S CB -0.438 62.773 63.200 0.018 0.000 0.811 241 S HN 0.654 nan 8.310 nan 0.000 0.489 242 D N 0.918 121.333 120.400 0.024 0.000 2.348 242 D HA 0.238 4.887 4.640 0.015 0.000 0.216 242 D C 1.464 177.782 176.300 0.030 0.000 0.970 242 D CA 0.918 54.934 54.000 0.026 0.000 0.889 242 D CB -0.149 40.667 40.800 0.026 0.000 0.912 242 D HN 0.494 nan 8.370 nan 0.000 0.524 243 G N 0.105 108.923 108.800 0.030 0.000 2.195 243 G HA2 -0.210 3.759 3.960 0.015 0.000 0.224 243 G HA3 -0.210 3.759 3.960 0.015 0.000 0.224 243 G C -0.353 174.570 174.900 0.038 0.000 0.990 243 G CA -0.312 44.807 45.100 0.032 0.000 0.639 243 G HN 0.205 nan 8.290 nan 0.000 0.514 244 D N 1.234 121.658 120.400 0.041 0.000 2.372 244 D HA 0.380 5.029 4.640 0.015 0.000 0.243 244 D C 0.973 177.305 176.300 0.053 0.000 1.121 244 D CA 0.162 54.191 54.000 0.049 0.000 0.898 244 D CB 0.575 41.404 40.800 0.047 0.000 1.202 244 D HN 0.018 nan 8.370 nan 0.000 0.428 245 M N 2.405 122.045 119.600 0.067 0.000 2.435 245 M HA 0.129 4.618 4.480 0.015 0.000 0.344 245 M C -0.274 176.076 176.300 0.083 0.000 1.329 245 M CA -0.614 54.732 55.300 0.076 0.000 1.320 245 M CB 0.067 32.723 32.600 0.095 0.000 1.309 245 M HN 0.140 nan 8.290 nan 0.000 0.451 246 V N 2.236 122.190 119.914 0.067 0.000 2.743 246 V HA 0.835 4.964 4.120 0.015 0.000 0.301 246 V C -0.093 176.042 176.094 0.069 0.000 1.057 246 V CA -0.763 61.576 62.300 0.064 0.000 1.006 246 V CB 1.969 33.821 31.823 0.048 0.000 1.024 246 V HN 0.525 nan 8.190 nan 0.000 0.473 247 V N 2.341 122.297 119.914 0.069 0.000 2.971 247 V HA 0.579 4.708 4.120 0.015 0.000 0.309 247 V C 0.121 176.246 176.094 0.052 0.000 1.130 247 V CA -0.082 62.260 62.300 0.069 0.000 0.964 247 V CB 2.503 34.386 31.823 0.100 0.000 1.029 247 V HN 1.343 nan 8.190 nan 0.000 0.427 248 S N 4.145 119.871 115.700 0.044 0.000 2.515 248 S HA 0.034 4.513 4.470 0.015 0.000 0.285 248 S C 1.340 175.956 174.600 0.028 0.000 1.265 248 S CA 0.243 58.462 58.200 0.032 0.000 1.079 248 S CB -0.070 63.147 63.200 0.027 0.000 0.877 248 S HN 0.949 nan 8.310 nan 0.000 0.493 249 c N 4.270 122.883 118.600 0.021 0.000 2.401 249 c HA -0.109 4.470 4.570 0.015 0.000 0.276 249 c C 2.886 176.980 174.090 0.007 0.000 1.233 249 c CA 1.423 57.760 56.329 0.013 0.000 1.753 249 c CB -1.693 40.823 42.510 0.009 0.000 2.029 249 c HN 0.968 nan 8.230 nan 0.000 0.478 250 S N 1.056 116.762 115.700 0.009 0.000 2.387 250 S HA -0.177 4.302 4.470 0.015 0.000 0.230 250 S C 2.030 176.634 174.600 0.008 0.000 1.035 250 S CA 1.430 59.634 58.200 0.007 0.000 1.014 250 S CB -0.454 62.752 63.200 0.009 0.000 0.836 250 S HN 0.773 nan 8.310 nan 0.000 0.466 251 A N 0.963 123.792 122.820 0.014 0.000 2.172 251 A HA 0.098 4.426 4.320 0.015 0.000 0.216 251 A C 1.872 179.464 177.584 0.014 0.000 1.154 251 A CA 0.482 52.531 52.037 0.019 0.000 0.701 251 A CB -0.745 18.274 19.000 0.032 0.000 0.789 251 A HN 0.495 nan 8.150 nan 0.000 0.465 252 I N 0.072 120.640 120.570 -0.003 0.000 2.194 252 I HA -0.304 3.875 4.170 0.015 0.000 0.246 252 I C 2.440 178.542 176.117 -0.026 0.000 1.093 252 I CA 1.705 62.985 61.300 -0.033 0.000 1.355 252 I CB -0.269 37.701 38.000 -0.050 0.000 1.046 252 I HN 0.256 nan 8.210 nan 0.000 0.413 253 S N 0.097 115.790 115.700 -0.012 0.000 2.442 253 S HA -0.119 4.359 4.470 0.015 0.000 0.236 253 S C 1.762 176.365 174.600 0.004 0.000 1.007 253 S CA 1.470 59.667 58.200 -0.006 0.000 0.965 253 S CB -0.255 62.943 63.200 -0.003 0.000 0.773 253 S HN 0.641 nan 8.310 nan 0.000 0.504 254 S N -0.248 115.459 115.700 0.013 0.000 2.559 254 S HA 0.387 4.866 4.470 0.015 0.000 0.226 254 S C 0.198 174.821 174.600 0.038 0.000 1.000 254 S CA -0.484 57.730 58.200 0.022 0.000 0.948 254 S CB -0.138 63.075 63.200 0.021 0.000 0.870 254 S HN 0.241 nan 8.310 nan 0.000 0.497 255 L N 2.619 123.869 121.223 0.046 0.000 2.350 255 L HA 0.499 4.847 4.340 0.015 0.000 0.275 255 L C -2.370 174.563 176.870 0.106 0.000 1.099 255 L CA -2.241 52.654 54.840 0.091 0.000 0.808 255 L CB 0.678 42.812 42.059 0.125 0.000 1.149 255 L HN 0.046 nan 8.230 nan 0.000 0.442 256 P HA 0.149 nan 4.420 nan 0.000 0.276 256 P C -1.291 176.146 177.300 0.228 0.000 1.252 256 P CA -0.646 62.532 63.100 0.131 0.000 0.802 256 P CB 0.468 32.224 31.700 0.093 0.000 1.035 257 D N 0.522 121.038 120.400 0.193 0.000 2.443 257 D HA 0.121 4.770 4.640 0.015 0.000 0.239 257 D C 0.276 176.713 176.300 0.227 0.000 1.136 257 D CA 0.485 54.645 54.000 0.266 0.000 0.879 257 D CB 0.162 41.071 40.800 0.182 0.000 1.195 257 D HN 0.203 nan 8.370 nan 0.000 0.443 258 I N 1.671 122.403 120.570 0.270 0.000 2.353 258 I HA 0.142 4.321 4.170 0.015 0.000 0.293 258 I C -0.212 175.952 176.117 0.078 0.000 0.992 258 I CA -0.726 60.596 61.300 0.036 0.000 1.268 258 I CB 1.392 39.311 38.000 -0.135 0.000 1.387 258 I HN -0.078 nan 8.210 nan 0.000 0.478 259 V N 7.176 127.058 119.914 -0.054 0.000 2.384 259 V HA 0.328 4.457 4.120 0.015 0.000 0.287 259 V C -0.514 175.525 176.094 -0.093 0.000 1.020 259 V CA -0.522 61.799 62.300 0.034 0.000 0.850 259 V CB 1.203 33.040 31.823 0.024 0.000 0.987 259 V HN 0.362 nan 8.190 nan 0.000 0.436 260 F N 2.389 122.421 119.950 0.136 0.000 2.361 260 F HA 0.386 4.922 4.527 0.014 0.000 0.364 260 F C 0.988 176.870 175.800 0.137 0.000 1.120 260 F CA -0.266 57.787 58.000 0.088 0.000 1.102 260 F CB 1.401 40.478 39.000 0.128 0.000 1.183 260 F HN 0.365 nan 8.300 nan 0.000 0.476 261 T N 5.952 120.614 114.554 0.179 0.000 2.728 261 T HA 0.557 4.916 4.350 0.015 0.000 0.296 261 T C -0.040 174.749 174.700 0.149 0.000 0.940 261 T CA -0.172 62.009 62.100 0.136 0.000 1.013 261 T CB 0.116 69.002 68.868 0.031 0.000 0.912 261 T HN 0.287 nan 8.240 nan 0.000 0.484 262 I N 3.527 124.238 120.570 0.235 0.000 2.447 262 I HA 0.326 4.504 4.170 0.015 0.000 0.287 262 I C 0.402 176.609 176.117 0.149 0.000 1.023 262 I CA -0.947 60.441 61.300 0.148 0.000 1.083 262 I CB 1.597 39.628 38.000 0.052 0.000 1.245 262 I HN 0.490 nan 8.210 nan 0.000 0.434 263 N N 4.839 123.583 118.700 0.075 0.000 2.716 263 N HA -0.205 4.544 4.740 0.015 0.000 0.250 263 N C 0.865 176.407 175.510 0.054 0.000 1.033 263 N CA 1.366 54.453 53.050 0.062 0.000 0.727 263 N CB -0.679 37.851 38.487 0.071 0.000 0.950 263 N HN 1.161 nan 8.380 nan 0.000 0.541 264 G N -2.652 106.171 108.800 0.039 0.000 2.155 264 G HA2 -0.267 3.702 3.960 0.015 0.000 0.257 264 G HA3 -0.267 3.702 3.960 0.015 0.000 0.257 264 G C 0.013 174.907 174.900 -0.010 0.000 0.983 264 G CA 0.481 45.589 45.100 0.013 0.000 0.676 264 G HN 0.743 nan 8.290 nan 0.000 0.528 265 V N 0.354 120.263 119.914 -0.008 0.000 2.628 265 V HA 0.482 4.611 4.120 0.015 0.000 0.306 265 V C 0.399 176.344 176.094 -0.248 0.000 1.045 265 V CA -0.801 61.412 62.300 -0.145 0.000 0.905 265 V CB 1.907 33.619 31.823 -0.184 0.000 0.997 265 V HN 0.360 nan 8.190 nan 0.000 0.436 266 Q N 2.619 122.214 119.800 -0.342 0.000 2.279 266 Q HA 0.401 4.750 4.340 0.015 0.000 0.256 266 Q C -1.666 174.014 176.000 -0.533 0.000 0.937 266 Q CA -0.184 55.462 55.803 -0.262 0.000 0.933 266 Q CB 1.204 29.864 28.738 -0.130 0.000 1.189 266 Q HN 0.686 nan 8.270 nan 0.000 0.417 267 Y N 3.735 124.057 120.300 0.036 0.000 2.805 267 Y HA 0.255 4.814 4.550 0.015 0.000 0.339 267 Y C -2.079 173.972 175.900 0.251 0.000 1.012 267 Y CA -2.619 55.469 58.100 -0.019 0.000 1.262 267 Y CB 0.791 39.136 38.460 -0.192 0.000 1.100 267 Y HN 0.473 nan 8.280 nan 0.000 0.559 268 P HA 0.149 nan 4.420 nan 0.000 0.275 268 P C -0.548 177.013 177.300 0.436 0.000 1.227 268 P CA -0.069 63.239 63.100 0.345 0.000 0.781 268 P CB 2.214 34.041 31.700 0.212 0.000 0.906 269 V N 5.348 125.534 119.914 0.454 0.000 2.350 269 V HA 0.278 4.407 4.120 0.015 0.000 0.285 269 V C -1.890 174.474 176.094 0.450 0.000 1.014 269 V CA -2.111 60.460 62.300 0.451 0.000 0.831 269 V CB 1.411 33.591 31.823 0.594 0.000 1.000 269 V HN 0.561 nan 8.190 nan 0.000 0.433 270 P HA 0.186 nan 4.420 nan 0.000 0.272 270 P C -2.103 175.096 177.300 -0.167 0.000 1.230 270 P CA -1.431 61.730 63.100 0.101 0.000 0.788 270 P CB 0.685 32.398 31.700 0.022 0.000 0.949 271 P HA -0.167 nan 4.420 nan 0.000 0.218 271 P C 1.479 178.453 177.300 -0.545 0.000 1.148 271 P CA 1.691 64.218 63.100 -0.955 0.000 0.822 271 P CB -0.467 30.953 31.700 -0.465 0.000 0.784 272 S N -0.805 114.739 115.700 -0.260 0.000 2.507 272 S HA 0.073 4.551 4.470 0.015 0.000 0.235 272 S C 1.973 176.513 174.600 -0.101 0.000 0.988 272 S CA 0.874 58.989 58.200 -0.142 0.000 0.944 272 S CB -0.845 62.305 63.200 -0.084 0.000 0.762 272 S HN 0.173 nan 8.310 nan 0.000 0.526 273 A N 0.925 123.687 122.820 -0.097 0.000 2.035 273 A HA 0.320 4.649 4.320 0.015 0.000 0.208 273 A C 1.816 179.437 177.584 0.062 0.000 1.206 273 A CA 0.459 52.493 52.037 -0.005 0.000 0.773 273 A CB -0.498 18.522 19.000 0.034 0.000 0.878 273 A HN 0.744 nan 8.150 nan 0.000 0.469 274 Y N -1.333 119.008 120.300 0.067 0.000 2.478 274 Y HA 0.596 5.154 4.550 0.014 0.000 0.261 274 Y C 0.115 176.069 175.900 0.089 0.000 1.127 274 Y CA -1.360 56.774 58.100 0.056 0.000 1.288 274 Y CB -0.418 38.124 38.460 0.137 0.000 1.084 274 Y HN 0.054 nan 8.280 nan 0.000 0.530 275 I N 2.483 123.084 120.570 0.051 0.000 2.378 275 I HA 0.343 4.522 4.170 0.015 0.000 0.291 275 I C -0.893 175.243 176.117 0.031 0.000 0.992 275 I CA -0.753 60.595 61.300 0.079 0.000 1.154 275 I CB 1.785 39.791 38.000 0.009 0.000 1.315 275 I HN -0.027 nan 8.210 nan 0.000 0.448 276 L N 5.863 127.120 121.223 0.057 0.000 2.331 276 L HA 0.467 4.816 4.340 0.015 0.000 0.275 276 L C -0.342 176.545 176.870 0.028 0.000 1.022 276 L CA -0.759 54.102 54.840 0.035 0.000 0.812 276 L CB 1.443 43.530 42.059 0.046 0.000 1.257 276 L HN 0.481 nan 8.230 nan 0.000 0.435 277 Q N 1.327 121.134 119.800 0.012 0.000 2.349 277 Q HA 0.351 4.700 4.340 0.015 0.000 0.254 277 Q C -0.693 175.309 176.000 0.004 0.000 0.980 277 Q CA 0.134 55.941 55.803 0.006 0.000 0.924 277 Q CB 1.407 30.142 28.738 -0.004 0.000 1.209 277 Q HN 0.470 nan 8.270 nan 0.000 0.445 278 S N 3.422 119.129 115.700 0.011 0.000 2.745 278 S HA 0.236 4.715 4.470 0.015 0.000 0.283 278 S C -1.145 173.459 174.600 0.007 0.000 1.170 278 S CA -0.520 57.684 58.200 0.007 0.000 1.119 278 S CB 0.103 63.313 63.200 0.018 0.000 1.035 278 S HN 0.777 nan 8.310 nan 0.000 0.483 279 E N 2.707 122.907 120.200 -0.001 0.000 2.260 279 E HA -0.205 4.153 4.350 0.015 0.000 0.204 279 E C 0.929 177.531 176.600 0.003 0.000 1.319 279 E CA 0.676 57.075 56.400 -0.001 0.000 0.679 279 E CB -1.636 28.065 29.700 0.001 0.000 1.158 279 E HN 1.285 nan 8.360 nan 0.000 0.376 280 G N -0.394 108.407 108.800 0.002 0.000 2.328 280 G HA2 -0.422 3.547 3.960 0.015 0.000 0.256 280 G HA3 -0.422 3.547 3.960 0.015 0.000 0.256 280 G C 0.388 175.292 174.900 0.008 0.000 1.014 280 G CA 0.696 45.798 45.100 0.003 0.000 0.620 280 G HN 1.184 nan 8.290 nan 0.000 0.530 281 S N -0.950 114.757 115.700 0.012 0.000 2.638 281 S HA 0.707 5.186 4.470 0.015 0.000 0.298 281 S C -0.081 174.532 174.600 0.021 0.000 1.111 281 S CA -0.268 57.943 58.200 0.018 0.000 1.027 281 S CB 2.408 65.621 63.200 0.021 0.000 1.064 281 S HN 0.839 nan 8.310 nan 0.000 0.525 282 c N 2.181 120.798 118.600 0.028 0.000 2.329 282 c HA 0.774 5.353 4.570 0.015 0.000 0.329 282 c C -0.002 174.121 174.090 0.054 0.000 1.275 282 c CA -0.762 55.589 56.329 0.036 0.000 1.726 282 c CB -0.716 41.813 42.510 0.032 0.000 2.291 282 c HN 0.870 nan 8.230 nan 0.000 0.514 283 I N 0.656 121.266 120.570 0.066 0.000 2.740 283 I HA 0.645 4.824 4.170 0.015 0.000 0.303 283 I C 0.143 176.335 176.117 0.126 0.000 1.044 283 I CA -0.446 60.907 61.300 0.088 0.000 1.064 283 I CB 1.270 39.316 38.000 0.076 0.000 1.249 283 I HN 0.476 nan 8.210 nan 0.000 0.433 284 S N 2.601 118.399 115.700 0.164 0.000 2.537 284 S HA 0.346 4.825 4.470 0.015 0.000 0.286 284 S C 1.206 175.934 174.600 0.213 0.000 1.299 284 S CA 0.169 58.519 58.200 0.251 0.000 1.067 284 S CB 0.140 63.506 63.200 0.277 0.000 0.864 284 S HN 1.077 nan 8.310 nan 0.000 0.494 285 G N 3.987 112.915 108.800 0.213 0.000 3.181 285 G HA2 0.236 4.205 3.960 0.015 0.000 0.219 285 G HA3 0.236 4.205 3.960 0.015 0.000 0.219 285 G C -0.223 174.593 174.900 -0.140 0.000 1.182 285 G CA -0.220 44.901 45.100 0.035 0.000 0.791 285 G HN 0.579 nan 8.290 nan 0.000 0.537 286 F N -0.225 119.812 119.950 0.146 0.000 2.443 286 F HA 0.550 5.085 4.527 0.014 0.000 0.335 286 F C 0.250 176.095 175.800 0.075 0.000 1.104 286 F CA -0.875 57.197 58.000 0.120 0.000 1.013 286 F CB 2.234 41.299 39.000 0.109 0.000 1.136 286 F HN -0.050 nan 8.300 nan 0.000 0.470 287 Q N 1.731 121.669 119.800 0.230 0.000 2.305 287 Q HA 0.580 4.929 4.340 0.015 0.000 0.271 287 Q C -0.731 175.299 176.000 0.050 0.000 1.046 287 Q CA -0.814 55.056 55.803 0.111 0.000 0.798 287 Q CB 2.175 30.954 28.738 0.068 0.000 1.286 287 Q HN 0.897 nan 8.270 nan 0.000 0.435 288 G N 3.262 112.071 108.800 0.015 0.000 2.333 288 G HA2 0.555 4.524 3.960 0.015 0.000 0.290 288 G HA3 0.555 4.524 3.960 0.015 0.000 0.290 288 G C -0.784 174.080 174.900 -0.059 0.000 1.150 288 G CA -0.308 44.762 45.100 -0.050 0.000 0.895 288 G HN 0.635 nan 8.290 nan 0.000 0.444 289 M N 3.006 122.543 119.600 -0.106 0.000 2.272 289 M HA 0.188 4.677 4.480 0.015 0.000 0.240 289 M C -1.344 174.880 176.300 -0.127 0.000 0.991 289 M CA -0.660 54.585 55.300 -0.090 0.000 1.008 289 M CB 1.137 33.695 32.600 -0.070 0.000 2.221 289 M HN 0.424 nan 8.290 nan 0.000 0.469 290 N N 4.467 123.107 118.700 -0.100 0.000 2.406 290 N HA 0.345 5.094 4.740 0.015 0.000 0.265 290 N C -1.479 173.987 175.510 -0.073 0.000 1.203 290 N CA 0.278 53.270 53.050 -0.097 0.000 0.945 290 N CB 0.335 38.781 38.487 -0.067 0.000 1.165 290 N HN 0.469 nan 8.380 nan 0.000 0.485 291 L N 4.953 126.126 121.223 -0.085 0.000 2.356 291 L HA 0.414 4.763 4.340 0.015 0.000 0.264 291 L C -2.117 174.733 176.870 -0.034 0.000 1.029 291 L CA -1.677 53.130 54.840 -0.055 0.000 0.897 291 L CB 1.070 43.085 42.059 -0.074 0.000 1.256 291 L HN 0.358 nan 8.230 nan 0.000 0.444 292 P HA 0.317 nan 4.420 nan 0.000 0.280 292 P C -0.450 176.861 177.300 0.018 0.000 1.244 292 P CA -0.159 62.941 63.100 -0.000 0.000 0.784 292 P CB 1.593 33.292 31.700 -0.002 0.000 0.913 293 T N -1.799 112.770 114.554 0.026 0.000 2.838 293 T HA 0.264 4.623 4.350 0.015 0.000 0.292 293 T C 1.305 176.023 174.700 0.030 0.000 1.113 293 T CA -0.693 61.431 62.100 0.039 0.000 1.008 293 T CB 1.213 70.119 68.868 0.064 0.000 1.259 293 T HN 0.420 nan 8.240 nan 0.000 0.520 294 E N 1.066 121.283 120.200 0.028 0.000 2.147 294 E HA -0.182 4.177 4.350 0.015 0.000 0.199 294 E C 1.148 177.761 176.600 0.021 0.000 1.005 294 E CA 1.793 58.204 56.400 0.019 0.000 0.810 294 E CB -0.497 29.210 29.700 0.012 0.000 0.736 294 E HN 0.620 nan 8.360 nan 0.000 0.460 295 S N 0.146 115.864 115.700 0.030 0.000 2.519 295 S HA 0.539 5.017 4.470 0.015 0.000 0.245 295 S C 0.721 175.346 174.600 0.042 0.000 1.152 295 S CA -0.408 57.812 58.200 0.033 0.000 1.175 295 S CB 0.457 63.677 63.200 0.034 0.000 0.829 295 S HN 0.692 nan 8.310 nan 0.000 0.472 296 G N 1.593 110.415 108.800 0.037 0.000 2.512 296 G HA2 -0.202 3.767 3.960 0.015 0.000 0.240 296 G HA3 -0.202 3.767 3.960 0.015 0.000 0.240 296 G C -0.921 174.002 174.900 0.040 0.000 1.246 296 G CA -0.520 44.605 45.100 0.041 0.000 0.919 296 G HN 0.537 nan 8.290 nan 0.000 0.577 297 E N 0.302 120.532 120.200 0.050 0.000 2.133 297 E HA 0.525 4.884 4.350 0.015 0.000 0.274 297 E C 0.140 176.775 176.600 0.059 0.000 0.930 297 E CA -0.572 55.842 56.400 0.024 0.000 0.770 297 E CB 1.514 31.207 29.700 -0.011 0.000 1.104 297 E HN 0.450 nan 8.360 nan 0.000 0.403 298 L N 2.609 123.836 121.223 0.007 0.000 2.417 298 L HA 0.245 4.594 4.340 0.015 0.000 0.268 298 L C -0.384 176.466 176.870 -0.034 0.000 1.158 298 L CA -0.349 54.515 54.840 0.040 0.000 0.819 298 L CB 0.368 42.400 42.059 -0.045 0.000 1.112 298 L HN 0.427 nan 8.230 nan 0.000 0.458 299 W N 2.970 124.255 121.300 -0.025 0.000 2.512 299 W HA 0.462 5.133 4.660 0.018 0.000 0.335 299 W C -0.395 176.084 176.519 -0.067 0.000 1.088 299 W CA -0.512 56.826 57.345 -0.012 0.000 1.236 299 W CB 0.882 30.362 29.460 0.032 0.000 1.307 299 W HN 0.045 nan 8.180 nan 0.000 0.567 300 I N 4.088 124.720 120.570 0.104 0.000 2.355 300 I HA 0.222 4.401 4.170 0.015 0.000 0.288 300 I C -0.349 175.766 176.117 -0.003 0.000 0.999 300 I CA -1.632 59.676 61.300 0.014 0.000 1.163 300 I CB 0.583 38.570 38.000 -0.023 0.000 1.316 300 I HN 0.250 nan 8.210 nan 0.000 0.454 301 L N 6.485 127.637 121.223 -0.118 0.000 2.375 301 L HA 0.370 4.718 4.340 0.015 0.000 0.276 301 L C 1.215 178.038 176.870 -0.079 0.000 1.162 301 L CA -0.255 54.422 54.840 -0.272 0.000 0.991 301 L CB -0.009 41.624 42.059 -0.710 0.000 1.315 301 L HN 0.750 nan 8.230 nan 0.000 0.431 302 G N 0.634 109.426 108.800 -0.014 0.000 2.489 302 G HA2 0.009 3.978 3.960 0.015 0.000 0.271 302 G HA3 0.009 3.978 3.960 0.015 0.000 0.271 302 G C 0.517 175.454 174.900 0.062 0.000 1.427 302 G CA -0.324 44.797 45.100 0.035 0.000 1.057 302 G HN 0.496 nan 8.290 nan 0.000 0.532 303 D N -1.078 119.359 120.400 0.061 0.000 2.218 303 D HA -0.116 4.533 4.640 0.015 0.000 0.204 303 D C 2.690 179.012 176.300 0.037 0.000 0.976 303 D CA 0.494 54.516 54.000 0.037 0.000 0.853 303 D CB -0.188 40.687 40.800 0.126 0.000 0.939 303 D HN 0.058 nan 8.370 nan 0.000 0.481 304 V N 0.780 120.729 119.914 0.059 0.000 2.332 304 V HA -0.258 3.871 4.120 0.015 0.000 0.248 304 V C 2.117 178.257 176.094 0.078 0.000 1.055 304 V CA 1.425 63.758 62.300 0.055 0.000 1.038 304 V CB -0.517 31.324 31.823 0.030 0.000 0.651 304 V HN 0.119 nan 8.190 nan 0.000 0.450 305 F N 0.172 120.085 119.950 -0.062 0.000 2.149 305 F HA -0.032 4.503 4.527 0.015 0.000 0.294 305 F C 2.067 177.855 175.800 -0.020 0.000 1.095 305 F CA 1.521 59.492 58.000 -0.048 0.000 1.276 305 F CB -0.083 38.800 39.000 -0.195 0.000 1.023 305 F HN 0.040 nan 8.300 nan 0.000 0.480 306 I N 0.069 120.678 120.570 0.066 0.000 2.493 306 I HA -0.217 3.961 4.170 0.015 0.000 0.254 306 I C 2.346 178.342 176.117 -0.201 0.000 1.160 306 I CA 0.906 62.168 61.300 -0.063 0.000 1.445 306 I CB -0.490 37.474 38.000 -0.061 0.000 1.086 306 I HN 0.045 nan 8.210 nan 0.000 0.433 307 R N 0.457 120.837 120.500 -0.200 0.000 2.120 307 R HA -0.153 4.196 4.340 0.015 0.000 0.234 307 R C 2.154 178.309 176.300 -0.243 0.000 1.123 307 R CA 1.038 57.007 56.100 -0.219 0.000 0.975 307 R CB -0.100 30.119 30.300 -0.136 0.000 0.866 307 R HN 0.412 nan 8.270 nan 0.000 0.446 308 Q N -0.807 118.768 119.800 -0.375 0.000 2.331 308 Q HA -0.008 4.341 4.340 0.015 0.000 0.203 308 Q C -0.228 175.118 176.000 -1.090 0.000 0.944 308 Q CA 1.002 56.399 55.803 -0.678 0.000 0.892 308 Q CB 0.422 28.692 28.738 -0.779 0.000 0.983 308 Q HN 0.299 nan 8.270 nan 0.000 0.482 309 Y N -0.486 119.636 120.300 -0.297 0.000 2.327 309 Y HA 0.254 4.812 4.550 0.014 0.000 0.325 309 Y C -0.517 175.293 175.900 -0.149 0.000 0.999 309 Y CA -1.912 56.036 58.100 -0.253 0.000 1.195 309 Y CB 0.670 38.827 38.460 -0.504 0.000 1.132 309 Y HN -0.112 nan 8.280 nan 0.000 0.455 310 F N 3.497 123.401 119.950 -0.077 0.000 2.612 310 F HA 0.185 4.721 4.527 0.015 0.000 0.389 310 F C 0.169 175.814 175.800 -0.258 0.000 1.055 310 F CA 0.715 58.657 58.000 -0.097 0.000 1.232 310 F CB 0.407 39.392 39.000 -0.026 0.000 1.044 310 F HN 0.412 nan 8.300 nan 0.000 0.560 311 T N 6.294 120.355 114.554 -0.822 0.000 2.824 311 T HA 0.557 4.916 4.350 0.015 0.000 0.282 311 T C -0.862 173.143 174.700 -1.159 0.000 0.993 311 T CA -0.653 60.906 62.100 -0.901 0.000 0.967 311 T CB 1.506 69.886 68.868 -0.812 0.000 0.960 311 T HN 0.351 nan 8.240 nan 0.000 0.441 312 V N 3.777 123.048 119.914 -1.071 0.000 2.417 312 V HA 0.533 4.662 4.120 0.015 0.000 0.291 312 V C -1.021 174.505 176.094 -0.948 0.000 1.024 312 V CA -0.852 60.956 62.300 -0.821 0.000 0.861 312 V CB 1.081 32.615 31.823 -0.481 0.000 0.985 312 V HN 0.836 nan 8.190 nan 0.000 0.436 313 F N 2.670 122.006 119.950 -1.024 0.000 2.325 313 F HA 0.435 4.971 4.527 0.015 0.000 0.369 313 F C 0.102 175.342 175.800 -0.933 0.000 1.095 313 F CA -0.580 56.553 58.000 -1.445 0.000 1.082 313 F CB 1.270 38.736 39.000 -2.557 0.000 1.289 313 F HN 0.425 nan 8.300 nan 0.000 0.462 314 D N 2.800 123.094 120.400 -0.178 0.000 2.392 314 D HA 0.266 4.915 4.640 0.015 0.000 0.228 314 D C 0.990 177.425 176.300 0.224 0.000 1.074 314 D CA -0.320 53.699 54.000 0.032 0.000 0.838 314 D CB 0.898 41.738 40.800 0.066 0.000 1.067 314 D HN 0.268 nan 8.370 nan 0.000 0.511 315 R N 2.806 123.410 120.500 0.174 0.000 2.246 315 R HA 0.145 4.493 4.340 0.015 0.000 0.199 315 R C 1.481 177.786 176.300 0.010 0.000 0.984 315 R CA 0.574 56.766 56.100 0.153 0.000 1.015 315 R CB -0.214 30.198 30.300 0.186 0.000 0.930 315 R HN 0.495 nan 8.270 nan 0.000 0.475 316 A N 0.967 123.739 122.820 -0.081 0.000 1.929 316 A HA -0.097 4.232 4.320 0.015 0.000 0.216 316 A C 1.440 178.997 177.584 -0.044 0.000 1.176 316 A CA 1.368 53.336 52.037 -0.116 0.000 0.628 316 A CB -0.238 18.667 19.000 -0.159 0.000 0.816 316 A HN 0.370 nan 8.150 nan 0.000 0.444 317 N N -0.697 117.982 118.700 -0.035 0.000 2.184 317 N HA 0.064 4.813 4.740 0.015 0.000 0.206 317 N C -0.853 174.683 175.510 0.044 0.000 1.151 317 N CA -0.125 52.907 53.050 -0.030 0.000 0.878 317 N CB 0.344 38.755 38.487 -0.126 0.000 1.014 317 N HN 0.267 nan 8.380 nan 0.000 0.512 318 N N 2.049 120.826 118.700 0.129 0.000 2.671 318 N HA -0.183 4.566 4.740 0.015 0.000 0.261 318 N C -1.132 174.525 175.510 0.246 0.000 1.053 318 N CA 1.061 54.250 53.050 0.231 0.000 0.732 318 N CB -0.928 37.655 38.487 0.160 0.000 0.887 318 N HN 0.538 nan 8.380 nan 0.000 0.546 319 Q N -0.655 119.331 119.800 0.310 0.000 2.379 319 Q HA 0.616 4.965 4.340 0.015 0.000 0.278 319 Q C -0.773 175.405 176.000 0.296 0.000 1.068 319 Q CA -0.805 55.176 55.803 0.297 0.000 0.816 319 Q CB 2.677 31.587 28.738 0.286 0.000 1.387 319 Q HN 0.083 nan 8.270 nan 0.000 0.413 320 V N 0.802 120.813 119.914 0.162 0.000 2.435 320 V HA 0.713 4.842 4.120 0.015 0.000 0.290 320 V C 0.127 176.076 176.094 -0.242 0.000 1.030 320 V CA -0.526 61.665 62.300 -0.181 0.000 0.881 320 V CB 1.624 33.298 31.823 -0.249 0.000 0.983 320 V HN 0.840 nan 8.190 nan 0.000 0.445 321 G N 4.649 113.101 108.800 -0.580 0.000 2.416 321 G HA2 0.724 4.692 3.960 0.015 0.000 0.324 321 G HA3 0.724 4.692 3.960 0.015 0.000 0.324 321 G C -1.207 173.222 174.900 -0.784 0.000 1.194 321 G CA -0.486 43.994 45.100 -1.032 0.000 0.922 321 G HN 0.572 nan 8.290 nan 0.000 0.467 322 L N 1.375 122.223 121.223 -0.625 0.000 2.386 322 L HA 0.847 5.196 4.340 0.015 0.000 0.271 322 L C 0.078 176.817 176.870 -0.218 0.000 0.993 322 L CA -0.856 53.746 54.840 -0.398 0.000 0.819 322 L CB 2.328 44.104 42.059 -0.472 0.000 1.294 322 L HN 0.698 nan 8.230 nan 0.000 0.414 323 A N 3.488 126.270 122.820 -0.062 0.000 2.574 323 A HA 0.844 5.173 4.320 0.015 0.000 0.297 323 A C -2.937 174.806 177.584 0.264 0.000 1.062 323 A CA -1.423 50.654 52.037 0.067 0.000 0.686 323 A CB 1.860 20.738 19.000 -0.202 0.000 1.285 323 A HN 0.358 nan 8.150 nan 0.000 0.403 324 P HA 0.276 nan 4.420 nan 0.000 0.268 324 P C 0.330 177.661 177.300 0.051 0.000 1.204 324 P CA -0.015 63.131 63.100 0.076 0.000 0.768 324 P CB 0.549 32.295 31.700 0.076 0.000 0.842 325 V N 0.827 120.719 119.914 -0.036 0.000 2.872 325 V HA 0.432 4.561 4.120 0.015 0.000 0.307 325 V C 0.554 176.658 176.094 0.017 0.000 1.072 325 V CA -0.669 61.672 62.300 0.068 0.000 1.148 325 V CB -0.392 31.514 31.823 0.138 0.000 0.954 325 V HN 0.667 nan 8.190 nan 0.000 0.490 326 A N 0.000 122.816 122.820 -0.007 0.000 2.254 326 A HA 0.000 4.329 4.320 0.015 0.000 0.244 326 A CA 0.000 51.997 52.037 -0.066 0.000 0.836 326 A CB 0.000 18.905 19.000 -0.158 0.000 0.831 326 A HN 0.000 nan 8.150 nan 0.000 0.486