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 3aek_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKLTLWTYEG PPHVGAMRVA TAMKDLQLVL HGPQGDTYAD LLFTMIERRN DATA SEQUENCE ARPPVSFSTF EASHMGTDTA ILLKDALAAA HARYKPQAMA VALTCTAELL DATA SEQUENCE QDDPNGISRA LNLPVPVVPL ELPSYSRKEN YGADETFRAL VRALAVPMER DATA SEQUENCE TPEVTCNLLG ATALGFRHRD DVAEVTKLLA TMGIKVNVCA PLGASPDDLR DATA SEQUENCE KLGQAHFNVL MYPETGESAA RHLERACKQP FTKIVPIGVG ATRDFLAEVS DATA SEQUENCE KITGLPVVTD ESTLRQPWWS ASVDSTYLTG KRVFIFGDGT HVIAAARIAA DATA SEQUENCE KEVGFEVVGM GCYNREMARP LRTAAAEYGL EALITDDYLE VEKAIEAAAP DATA SEQUENCE ELILGTQMER NIAKKLGLPC AVISAPVHVQ DFPARYAPQM GFEGANVLFD DATA SEQUENCE TWVHPLVMGL EEHLLTMF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.327 176.300 0.045 0.000 1.140 1 M CA 0.000 55.328 55.300 0.046 0.000 0.988 1 M CB 0.000 32.623 32.600 0.038 0.000 1.302 2 K N 2.741 123.172 120.400 0.051 0.000 2.463 2 K HA 0.506 4.826 4.320 -0.000 0.000 0.255 2 K C -1.226 175.403 176.600 0.049 0.000 0.942 2 K CA -0.676 55.642 56.287 0.051 0.000 0.814 2 K CB 2.623 35.159 32.500 0.060 0.000 1.122 2 K HN 0.735 nan 8.250 nan 0.000 0.425 3 L N 2.982 124.232 121.223 0.045 0.000 2.477 3 L HA 0.089 4.429 4.340 -0.000 0.000 0.272 3 L C -0.523 176.387 176.870 0.066 0.000 1.157 3 L CA 1.005 55.873 54.840 0.047 0.000 0.889 3 L CB 0.310 42.393 42.059 0.040 0.000 1.158 3 L HN 0.559 nan 8.230 nan 0.000 0.473 4 T N 5.707 120.299 114.554 0.064 0.000 2.879 4 T HA 0.283 4.633 4.350 -0.000 0.000 0.290 4 T C 0.342 175.085 174.700 0.071 0.000 0.993 4 T CA -0.454 61.694 62.100 0.080 0.000 0.975 4 T CB 2.469 71.364 68.868 0.045 0.000 0.981 4 T HN 0.504 nan 8.240 nan 0.000 0.439 5 L N 2.006 123.304 121.223 0.125 0.000 2.519 5 L HA 0.579 4.919 4.340 -0.000 0.000 0.194 5 L C -0.119 176.773 176.870 0.037 0.000 1.072 5 L CA 0.260 55.145 54.840 0.075 0.000 0.845 5 L CB 0.296 42.417 42.059 0.103 0.000 1.138 5 L HN 0.691 nan 8.230 nan 0.000 0.487 6 W N 0.862 122.040 121.300 -0.203 0.000 2.606 6 W HA 0.530 5.190 4.660 -0.000 0.000 0.332 6 W C -1.226 175.162 176.519 -0.219 0.000 1.052 6 W CA -0.526 56.617 57.345 -0.337 0.000 1.223 6 W CB 1.513 30.554 29.460 -0.697 0.000 1.383 6 W HN -0.012 nan 8.180 nan 0.000 0.524 7 T N 4.745 118.727 114.554 -0.953 0.000 2.841 7 T HA 0.278 4.628 4.350 -0.000 0.000 0.285 7 T C 0.289 174.294 174.700 -1.159 0.000 0.991 7 T CA -0.271 61.395 62.100 -0.722 0.000 0.966 7 T CB 0.789 69.420 68.868 -0.394 0.000 0.962 7 T HN 0.385 nan 8.240 nan 0.000 0.438 8 Y N 2.484 122.430 120.300 -0.591 0.000 2.242 8 Y HA 0.154 4.704 4.550 0.000 0.000 0.291 8 Y C 1.461 177.007 175.900 -0.590 0.000 1.137 8 Y CA 0.702 58.429 58.100 -0.622 0.000 1.181 8 Y CB 0.368 38.319 38.460 -0.848 0.000 0.989 8 Y HN 0.559 nan 8.280 nan 0.000 0.527 9 E N -0.954 119.099 120.200 -0.246 0.000 2.227 9 E HA 0.420 4.770 4.350 -0.000 0.000 0.268 9 E C 0.047 176.549 176.600 -0.164 0.000 0.907 9 E CA -0.606 55.707 56.400 -0.146 0.000 0.786 9 E CB 1.764 31.469 29.700 0.008 0.000 1.191 9 E HN 0.189 nan 8.360 nan 0.000 0.411 10 G N 1.741 110.455 108.800 -0.145 0.000 2.535 10 G HA2 0.306 4.266 3.960 -0.000 0.000 0.282 10 G HA3 0.306 4.266 3.960 -0.000 0.000 0.282 10 G C -2.280 172.547 174.900 -0.121 0.000 1.350 10 G CA -0.859 44.154 45.100 -0.144 0.000 1.039 10 G HN 0.301 nan 8.290 nan 0.000 0.509 11 P HA 0.173 nan 4.420 nan 0.000 0.274 11 P C -2.008 175.200 177.300 -0.152 0.000 1.246 11 P CA -1.258 61.743 63.100 -0.166 0.000 0.795 11 P CB 1.205 32.767 31.700 -0.230 0.000 1.006 12 P HA -0.190 nan 4.420 nan 0.000 0.221 12 P C 1.509 178.833 177.300 0.039 0.000 1.145 12 P CA 1.680 64.812 63.100 0.053 0.000 0.795 12 P CB -0.737 31.062 31.700 0.165 0.000 0.775 13 H N -0.983 118.121 119.070 0.058 0.000 2.491 13 H HA 0.024 4.580 4.556 -0.000 0.000 0.290 13 H C 1.397 176.753 175.328 0.047 0.000 1.050 13 H CA 0.572 56.647 56.048 0.045 0.000 1.309 13 H CB -0.924 28.872 29.762 0.057 0.000 1.392 13 H HN -0.045 nan 8.280 nan 0.000 0.554 14 V N 1.469 121.261 119.914 -0.204 0.000 2.453 14 V HA -0.105 4.015 4.120 -0.000 0.000 0.247 14 V C 3.011 179.136 176.094 0.052 0.000 1.048 14 V CA 1.502 63.767 62.300 -0.057 0.000 1.049 14 V CB -0.796 30.930 31.823 -0.162 0.000 0.672 14 V HN 0.662 nan 8.190 nan 0.000 0.457 15 G N -0.106 108.707 108.800 0.022 0.000 2.418 15 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 15 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 15 G C 1.780 176.710 174.900 0.050 0.000 1.158 15 G CA 1.075 46.203 45.100 0.048 0.000 0.771 15 G HN 0.584 nan 8.290 nan 0.000 0.545 16 A N 0.763 123.609 122.820 0.043 0.000 1.883 16 A HA -0.025 4.295 4.320 -0.000 0.000 0.217 16 A C 2.464 180.049 177.584 0.002 0.000 1.186 16 A CA 1.903 53.954 52.037 0.023 0.000 0.624 16 A CB -0.412 18.605 19.000 0.028 0.000 0.822 16 A HN 0.379 nan 8.150 nan 0.000 0.444 17 M N -0.427 119.190 119.600 0.029 0.000 2.149 17 M HA -0.200 4.280 4.480 -0.000 0.000 0.261 17 M C 2.167 178.415 176.300 -0.087 0.000 1.064 17 M CA 2.007 57.288 55.300 -0.032 0.000 1.102 17 M CB -0.317 32.346 32.600 0.105 0.000 1.369 17 M HN 0.619 nan 8.290 nan 0.000 0.408 18 R N -0.704 119.867 120.500 0.119 0.000 2.275 18 R HA 0.079 4.419 4.340 -0.000 0.000 0.199 18 R C 1.489 177.799 176.300 0.016 0.000 0.989 18 R CA 0.452 56.640 56.100 0.146 0.000 1.016 18 R CB -0.497 30.017 30.300 0.357 0.000 0.918 18 R HN 0.164 nan 8.270 nan 0.000 0.473 19 V N 1.432 121.337 119.914 -0.014 0.000 2.346 19 V HA -0.080 4.040 4.120 -0.000 0.000 0.244 19 V C 2.620 178.672 176.094 -0.070 0.000 1.037 19 V CA 1.843 64.118 62.300 -0.042 0.000 1.029 19 V CB -0.348 31.479 31.823 0.006 0.000 0.663 19 V HN 0.503 nan 8.190 nan 0.000 0.454 20 A N 0.077 122.839 122.820 -0.097 0.000 1.902 20 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 20 A C 2.357 179.832 177.584 -0.183 0.000 1.181 20 A CA 2.480 54.438 52.037 -0.131 0.000 0.623 20 A CB -0.970 17.937 19.000 -0.155 0.000 0.818 20 A HN 0.497 nan 8.150 nan 0.000 0.443 21 T N 0.202 114.590 114.554 -0.276 0.000 2.915 21 T HA 0.103 4.453 4.350 -0.000 0.000 0.269 21 T C 2.074 176.667 174.700 -0.179 0.000 1.071 21 T CA 1.128 63.025 62.100 -0.339 0.000 1.132 21 T CB -0.276 68.147 68.868 -0.742 0.000 0.878 21 T HN 0.569 nan 8.240 nan 0.000 0.479 22 A N 1.132 123.885 122.820 -0.113 0.000 1.930 22 A HA 0.188 4.508 4.320 -0.000 0.000 0.217 22 A C 1.309 178.860 177.584 -0.056 0.000 1.175 22 A CA 0.785 52.789 52.037 -0.055 0.000 0.627 22 A CB -0.410 18.561 19.000 -0.048 0.000 0.815 22 A HN 0.429 nan 8.150 nan 0.000 0.443 23 M N 0.231 119.789 119.600 -0.069 0.000 2.283 23 M HA 0.272 4.752 4.480 -0.000 0.000 0.314 23 M C 0.167 176.435 176.300 -0.054 0.000 1.153 23 M CA -0.297 54.974 55.300 -0.048 0.000 1.084 23 M CB 1.038 33.618 32.600 -0.034 0.000 1.468 23 M HN 0.336 nan 8.290 nan 0.000 0.474 24 K N -0.044 120.335 120.400 -0.034 0.000 2.156 24 K HA 0.336 4.656 4.320 -0.000 0.000 0.250 24 K C -0.717 175.866 176.600 -0.029 0.000 0.955 24 K CA -0.713 55.552 56.287 -0.035 0.000 0.855 24 K CB 1.371 33.859 32.500 -0.020 0.000 1.101 24 K HN 0.746 nan 8.250 nan 0.000 0.434 25 D N 0.086 120.466 120.400 -0.033 0.000 2.945 25 D HA -0.196 4.444 4.640 -0.000 0.000 0.225 25 D C -0.705 175.582 176.300 -0.022 0.000 1.158 25 D CA 0.980 54.968 54.000 -0.019 0.000 0.805 25 D CB -0.931 39.867 40.800 -0.002 0.000 1.098 25 D HN 0.518 nan 8.370 nan 0.000 0.426 26 L N 0.408 121.602 121.223 -0.048 0.000 2.385 26 L HA 0.302 4.642 4.340 -0.000 0.000 0.273 26 L C -0.736 176.079 176.870 -0.091 0.000 0.990 26 L CA -0.521 54.291 54.840 -0.048 0.000 0.821 26 L CB 1.740 43.776 42.059 -0.037 0.000 1.279 26 L HN -0.242 nan 8.230 nan 0.000 0.412 27 Q N 4.399 124.154 119.800 -0.075 0.000 2.307 27 Q HA 0.401 4.741 4.340 -0.000 0.000 0.262 27 Q C -1.182 174.758 176.000 -0.099 0.000 0.961 27 Q CA -0.668 55.067 55.803 -0.113 0.000 0.882 27 Q CB 2.430 31.122 28.738 -0.076 0.000 1.264 27 Q HN 0.570 nan 8.270 nan 0.000 0.446 28 L N 3.036 124.174 121.223 -0.141 0.000 2.295 28 L HA 0.474 4.814 4.340 -0.000 0.000 0.285 28 L C -1.148 175.616 176.870 -0.176 0.000 1.035 28 L CA -0.509 54.246 54.840 -0.142 0.000 0.806 28 L CB 1.615 43.579 42.059 -0.159 0.000 1.214 28 L HN 0.303 nan 8.230 nan 0.000 0.426 29 V N 6.718 126.541 119.914 -0.152 0.000 2.409 29 V HA 0.429 4.549 4.120 -0.000 0.000 0.291 29 V C -0.103 175.868 176.094 -0.205 0.000 1.020 29 V CA -0.514 61.684 62.300 -0.171 0.000 0.848 29 V CB 1.438 33.208 31.823 -0.088 0.000 0.990 29 V HN 0.623 nan 8.190 nan 0.000 0.430 30 L N 4.301 125.299 121.223 -0.375 0.000 2.282 30 L HA 0.491 4.831 4.340 -0.000 0.000 0.288 30 L C -0.158 176.649 176.870 -0.105 0.000 1.033 30 L CA -0.833 53.791 54.840 -0.361 0.000 0.807 30 L CB 1.144 42.727 42.059 -0.793 0.000 1.209 30 L HN 0.605 nan 8.230 nan 0.000 0.423 31 H N 2.646 121.686 119.070 -0.050 0.000 3.015 31 H HA 0.550 5.106 4.556 -0.000 0.000 0.268 31 H C -0.086 175.332 175.328 0.149 0.000 1.113 31 H CA -0.246 55.870 56.048 0.113 0.000 1.479 31 H CB 0.475 30.338 29.762 0.168 0.000 1.493 31 H HN 0.703 nan 8.280 nan 0.000 0.486 32 G N 5.004 113.765 108.800 -0.065 0.000 2.646 32 G HA2 0.315 4.275 3.960 -0.000 0.000 0.291 32 G HA3 0.315 4.275 3.960 -0.000 0.000 0.291 32 G C -3.240 170.983 174.900 -1.128 0.000 1.445 32 G CA -1.459 43.417 45.100 -0.373 0.000 0.814 32 G HN 0.366 nan 8.290 nan 0.000 0.495 33 P HA 0.177 nan 4.420 nan 0.000 0.276 33 P C -0.401 176.617 177.300 -0.470 0.000 1.244 33 P CA -0.361 62.226 63.100 -0.854 0.000 0.801 33 P CB 1.098 32.593 31.700 -0.340 0.000 1.006 34 Q N 0.322 119.936 119.800 -0.310 0.000 2.286 34 Q HA 0.230 4.570 4.340 -0.000 0.000 0.290 34 Q C 0.918 176.805 176.000 -0.188 0.000 1.049 34 Q CA 1.458 57.138 55.803 -0.204 0.000 0.923 34 Q CB -0.510 28.168 28.738 -0.101 0.000 1.183 34 Q HN 0.867 nan 8.270 nan 0.000 0.383 35 G N 3.870 112.545 108.800 -0.209 0.000 2.352 35 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.204 35 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.204 35 G C 0.421 175.241 174.900 -0.133 0.000 1.004 35 G CA 0.129 45.149 45.100 -0.133 0.000 0.648 35 G HN 0.691 nan 8.290 nan 0.000 0.491 36 D N 1.431 121.604 120.400 -0.377 0.000 2.363 36 D HA 0.085 4.725 4.640 -0.000 0.000 0.220 36 D C 2.617 178.375 176.300 -0.903 0.000 0.994 36 D CA 1.517 55.218 54.000 -0.500 0.000 0.890 36 D CB -0.241 40.200 40.800 -0.598 0.000 0.906 36 D HN 0.615 nan 8.370 nan 0.000 0.530 37 T N -1.671 112.397 114.554 -0.810 0.000 3.098 37 T HA -0.209 4.141 4.350 -0.000 0.000 0.266 37 T C 2.025 176.585 174.700 -0.234 0.000 1.145 37 T CA 0.552 62.365 62.100 -0.479 0.000 1.092 37 T CB -0.867 67.853 68.868 -0.248 0.000 0.908 37 T HN 0.409 nan 8.240 nan 0.000 0.526 38 Y N 1.828 122.037 120.300 -0.152 0.000 2.228 38 Y HA 0.006 4.556 4.550 -0.000 0.000 0.285 38 Y C 2.474 178.356 175.900 -0.030 0.000 1.178 38 Y CA 0.409 58.462 58.100 -0.080 0.000 1.202 38 Y CB -1.070 37.337 38.460 -0.088 0.000 0.974 38 Y HN 0.266 nan 8.280 nan 0.000 0.527 39 A N 0.749 123.073 122.820 -0.827 0.000 2.067 39 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 39 A C 1.784 179.352 177.584 -0.026 0.000 1.158 39 A CA 1.460 53.208 52.037 -0.483 0.000 0.661 39 A CB -0.702 18.038 19.000 -0.434 0.000 0.801 39 A HN 0.561 nan 8.150 nan 0.000 0.452 40 D N 0.022 120.457 120.400 0.057 0.000 2.182 40 D HA -0.140 4.500 4.640 -0.000 0.000 0.201 40 D C 1.554 177.951 176.300 0.162 0.000 0.986 40 D CA 0.998 55.116 54.000 0.198 0.000 0.847 40 D CB -0.211 40.651 40.800 0.103 0.000 0.942 40 D HN 0.346 nan 8.370 nan 0.000 0.467 41 L N 0.219 121.470 121.223 0.047 0.000 2.201 41 L HA -0.120 4.220 4.340 -0.000 0.000 0.212 41 L C 2.188 179.013 176.870 -0.075 0.000 1.105 41 L CA 0.574 55.418 54.840 0.005 0.000 0.775 41 L CB -0.572 41.495 42.059 0.013 0.000 0.913 41 L HN 0.033 nan 8.230 nan 0.000 0.440 42 L N -1.347 119.770 121.223 -0.178 0.000 2.013 42 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 42 L C 2.335 178.903 176.870 -0.503 0.000 1.073 42 L CA 1.971 56.559 54.840 -0.419 0.000 0.753 42 L CB -1.054 40.585 42.059 -0.700 0.000 0.890 42 L HN 0.156 nan 8.230 nan 0.000 0.432 43 F N -0.874 118.997 119.950 -0.131 0.000 2.149 43 F HA -0.108 4.419 4.527 -0.000 0.000 0.294 43 F C 2.631 178.355 175.800 -0.126 0.000 1.095 43 F CA 1.360 59.275 58.000 -0.142 0.000 1.276 43 F CB -1.503 37.435 39.000 -0.102 0.000 1.023 43 F HN 0.162 nan 8.300 nan 0.000 0.480 44 T N -2.575 112.034 114.554 0.092 0.000 2.951 44 T HA -0.084 4.266 4.350 -0.000 0.000 0.268 44 T C 1.746 176.435 174.700 -0.019 0.000 1.073 44 T CA 1.019 63.138 62.100 0.032 0.000 1.134 44 T CB -0.054 68.834 68.868 0.035 0.000 0.884 44 T HN 0.017 nan 8.240 nan 0.000 0.479 45 M N 0.044 119.610 119.600 -0.056 0.000 2.718 45 M HA 0.457 4.937 4.480 -0.000 0.000 0.259 45 M C 2.290 178.522 176.300 -0.113 0.000 1.240 45 M CA 0.469 55.727 55.300 -0.069 0.000 1.210 45 M CB -0.634 31.930 32.600 -0.060 0.000 1.281 45 M HN 0.244 nan 8.290 nan 0.000 0.515 46 I N -0.048 120.401 120.570 -0.201 0.000 2.277 46 I HA -0.193 3.977 4.170 -0.000 0.000 0.243 46 I C 2.214 178.041 176.117 -0.484 0.000 1.094 46 I CA 1.156 62.277 61.300 -0.297 0.000 1.393 46 I CB -0.208 37.574 38.000 -0.364 0.000 1.078 46 I HN 0.351 nan 8.210 nan 0.000 0.417 47 E N 1.872 121.730 120.200 -0.569 0.000 2.435 47 E HA -0.106 4.244 4.350 -0.000 0.000 0.195 47 E C 0.434 176.960 176.600 -0.123 0.000 1.029 47 E CA -0.110 56.001 56.400 -0.482 0.000 0.865 47 E CB 0.174 29.645 29.700 -0.382 0.000 0.833 47 E HN 0.291 nan 8.360 nan 0.000 0.510 48 R N 0.921 121.363 120.500 -0.097 0.000 3.301 48 R HA -0.229 4.111 4.340 -0.000 0.000 0.249 48 R C -0.999 175.305 176.300 0.006 0.000 0.964 48 R CA 0.499 56.584 56.100 -0.025 0.000 0.653 48 R CB -2.464 27.832 30.300 -0.007 0.000 1.043 48 R HN 0.106 nan 8.270 nan 0.000 0.454 49 R N 1.362 121.872 120.500 0.016 0.000 2.679 49 R HA -0.016 4.324 4.340 -0.000 0.000 0.268 49 R C 1.114 177.425 176.300 0.019 0.000 1.044 49 R CA 0.453 56.570 56.100 0.028 0.000 1.105 49 R CB 0.264 30.589 30.300 0.042 0.000 0.989 49 R HN 0.590 nan 8.270 nan 0.000 0.447 50 N N 0.493 119.202 118.700 0.015 0.000 2.314 50 N HA 0.066 4.806 4.740 -0.000 0.000 0.200 50 N C -0.776 174.739 175.510 0.007 0.000 1.135 50 N CA -0.138 52.919 53.050 0.012 0.000 0.835 50 N CB 0.832 39.327 38.487 0.014 0.000 0.989 50 N HN 0.485 nan 8.380 nan 0.000 0.478 51 A N 0.007 122.828 122.820 0.000 0.000 2.539 51 A HA 0.595 4.915 4.320 -0.000 0.000 0.296 51 A C -0.502 177.069 177.584 -0.022 0.000 1.073 51 A CA -0.893 51.138 52.037 -0.009 0.000 0.700 51 A CB 1.400 20.388 19.000 -0.019 0.000 1.296 51 A HN 0.150 nan 8.150 nan 0.000 0.405 52 R N 1.060 121.546 120.500 -0.024 0.000 2.538 52 R HA 0.245 4.585 4.340 -0.000 0.000 0.282 52 R C -2.266 173.971 176.300 -0.106 0.000 1.009 52 R CA -0.881 55.196 56.100 -0.039 0.000 1.063 52 R CB -0.162 30.125 30.300 -0.023 0.000 0.945 52 R HN 0.432 nan 8.270 nan 0.000 0.414 53 P HA -0.023 nan 4.420 nan 0.000 0.265 53 P C -2.219 174.928 177.300 -0.256 0.000 1.187 53 P CA -0.808 62.131 63.100 -0.269 0.000 0.766 53 P CB 0.235 31.710 31.700 -0.374 0.000 0.820 54 P HA 0.064 nan 4.420 nan 0.000 0.225 54 P C -0.921 176.211 177.300 -0.281 0.000 1.768 54 P CA 0.401 63.308 63.100 -0.322 0.000 0.943 54 P CB 0.011 31.540 31.700 -0.286 0.000 1.936 55 V N 0.561 120.327 119.914 -0.246 0.000 2.808 55 V HA 0.489 4.609 4.120 -0.000 0.000 0.308 55 V C -0.026 175.966 176.094 -0.171 0.000 1.099 55 V CA -0.541 61.619 62.300 -0.234 0.000 0.920 55 V CB 2.338 34.021 31.823 -0.233 0.000 1.014 55 V HN 0.389 nan 8.190 nan 0.000 0.425 56 S N 3.111 118.685 115.700 -0.210 0.000 2.569 56 S HA 0.876 5.346 4.470 -0.000 0.000 0.280 56 S C -1.274 173.193 174.600 -0.221 0.000 1.111 56 S CA -0.669 57.480 58.200 -0.085 0.000 0.887 56 S CB 1.939 65.134 63.200 -0.008 0.000 1.095 56 S HN 0.304 nan 8.310 nan 0.000 0.476 57 F N 1.551 121.469 119.950 -0.054 0.000 2.450 57 F HA 0.459 4.986 4.527 0.000 0.000 0.332 57 F C 1.905 177.681 175.800 -0.040 0.000 1.093 57 F CA -0.655 57.302 58.000 -0.072 0.000 1.003 57 F CB 2.102 41.022 39.000 -0.134 0.000 1.151 57 F HN 0.837 nan 8.300 nan 0.000 0.474 58 S N -0.434 115.363 115.700 0.162 0.000 2.419 58 S HA -0.145 4.325 4.470 -0.000 0.000 0.233 58 S C 0.755 175.420 174.600 0.109 0.000 1.016 58 S CA 1.027 59.333 58.200 0.177 0.000 0.974 58 S CB -0.912 62.517 63.200 0.383 0.000 0.786 58 S HN 0.845 nan 8.310 nan 0.000 0.492 59 T N 1.925 116.468 114.554 -0.017 0.000 4.221 59 T HA -0.164 4.186 4.350 -0.000 0.000 0.343 59 T C -0.113 174.551 174.700 -0.060 0.000 0.755 59 T CA 0.798 62.839 62.100 -0.098 0.000 1.949 59 T CB -2.868 65.991 68.868 -0.014 0.000 1.874 59 T HN 0.723 nan 8.240 nan 0.000 0.890 60 F N 0.594 120.578 119.950 0.058 0.000 2.459 60 F HA 0.611 5.138 4.527 -0.000 0.000 0.346 60 F C 0.576 176.403 175.800 0.045 0.000 1.128 60 F CA -0.941 57.093 58.000 0.058 0.000 1.268 60 F CB 0.620 39.648 39.000 0.046 0.000 1.161 60 F HN 0.251 nan 8.300 nan 0.000 0.583 61 E N 1.529 121.924 120.200 0.325 0.000 2.456 61 E HA 0.601 4.951 4.350 -0.000 0.000 0.278 61 E C 0.250 176.963 176.600 0.188 0.000 1.034 61 E CA -0.619 55.910 56.400 0.215 0.000 0.846 61 E CB 0.597 30.370 29.700 0.122 0.000 1.460 61 E HN 0.595 nan 8.360 nan 0.000 0.463 62 A N 0.623 123.514 122.820 0.118 0.000 1.997 62 A HA -0.239 4.081 4.320 -0.000 0.000 0.221 62 A C 1.917 179.520 177.584 0.030 0.000 1.172 62 A CA 2.829 54.907 52.037 0.068 0.000 0.645 62 A CB -1.293 17.733 19.000 0.043 0.000 0.813 62 A HN 0.736 nan 8.150 nan 0.000 0.454 63 S N -2.039 113.675 115.700 0.023 0.000 2.558 63 S HA 0.029 4.499 4.470 -0.000 0.000 0.217 63 S C 0.664 175.057 174.600 -0.345 0.000 0.975 63 S CA 0.244 58.371 58.200 -0.122 0.000 0.912 63 S CB -0.253 62.878 63.200 -0.115 0.000 0.776 63 S HN 0.664 nan 8.310 nan 0.000 0.526 64 H N 0.794 119.903 119.070 0.066 0.000 2.439 64 H HA 0.432 4.988 4.556 -0.000 0.000 0.230 64 H C -0.424 174.947 175.328 0.072 0.000 1.420 64 H CA -0.431 55.660 56.048 0.072 0.000 1.305 64 H CB 0.188 30.005 29.762 0.091 0.000 1.667 64 H HN 0.333 nan 8.280 nan 0.000 0.515 65 M N -0.816 118.829 119.600 0.074 0.000 2.799 65 M HA 0.417 4.897 4.480 -0.000 0.000 0.274 65 M C 1.504 177.799 176.300 -0.008 0.000 1.137 65 M CA -0.003 55.301 55.300 0.007 0.000 0.897 65 M CB 0.735 33.323 32.600 -0.020 0.000 1.567 65 M HN 0.575 nan 8.290 nan 0.000 0.536 66 G N 0.770 109.545 108.800 -0.043 0.000 2.543 66 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.286 66 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.286 66 G C 0.676 175.570 174.900 -0.010 0.000 1.153 66 G CA 1.421 46.505 45.100 -0.027 0.000 0.968 66 G HN 0.932 nan 8.290 nan 0.000 0.544 67 T N -1.663 112.895 114.554 0.007 0.000 3.035 67 T HA 0.097 4.447 4.350 -0.000 0.000 0.268 67 T C 1.616 176.342 174.700 0.044 0.000 1.109 67 T CA 1.951 64.063 62.100 0.020 0.000 1.119 67 T CB -0.105 68.773 68.868 0.018 0.000 0.900 67 T HN 0.408 nan 8.240 nan 0.000 0.503 68 D N 2.236 122.677 120.400 0.067 0.000 2.178 68 D HA -0.075 4.565 4.640 -0.000 0.000 0.202 68 D C 2.580 178.958 176.300 0.129 0.000 0.974 68 D CA 1.836 55.907 54.000 0.119 0.000 0.841 68 D CB -0.625 40.298 40.800 0.206 0.000 0.953 68 D HN 0.705 nan 8.370 nan 0.000 0.478 69 T N -0.760 113.855 114.554 0.102 0.000 2.720 69 T HA -0.133 4.217 4.350 -0.000 0.000 0.268 69 T C 2.111 176.942 174.700 0.219 0.000 1.037 69 T CA 1.609 63.803 62.100 0.157 0.000 1.144 69 T CB -0.393 68.429 68.868 -0.077 0.000 0.864 69 T HN 0.088 nan 8.240 nan 0.000 0.444 70 A N 1.370 124.248 122.820 0.097 0.000 1.930 70 A HA 0.159 4.479 4.320 -0.000 0.000 0.217 70 A C 2.409 179.997 177.584 0.007 0.000 1.175 70 A CA 1.256 53.303 52.037 0.017 0.000 0.627 70 A CB -0.777 18.227 19.000 0.006 0.000 0.815 70 A HN 0.603 nan 8.150 nan 0.000 0.443 71 I N -0.217 120.378 120.570 0.041 0.000 2.202 71 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 71 I C 2.322 178.465 176.117 0.044 0.000 1.091 71 I CA 1.062 62.383 61.300 0.035 0.000 1.368 71 I CB -0.365 37.663 38.000 0.046 0.000 1.058 71 I HN 0.281 nan 8.210 nan 0.000 0.410 72 L N -0.040 121.237 121.223 0.089 0.000 2.079 72 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 72 L C 2.604 179.532 176.870 0.096 0.000 1.081 72 L CA 1.014 55.919 54.840 0.109 0.000 0.752 72 L CB -0.595 41.582 42.059 0.195 0.000 0.896 72 L HN 0.319 nan 8.230 nan 0.000 0.433 73 L N 0.388 121.645 121.223 0.057 0.000 2.027 73 L HA -0.215 4.125 4.340 -0.000 0.000 0.206 73 L C 2.610 179.449 176.870 -0.052 0.000 1.074 73 L CA 1.819 56.618 54.840 -0.068 0.000 0.745 73 L CB -0.716 41.097 42.059 -0.408 0.000 0.898 73 L HN 0.152 nan 8.230 nan 0.000 0.433 74 K N -0.615 119.758 120.400 -0.044 0.000 2.020 74 K HA -0.242 4.078 4.320 -0.000 0.000 0.212 74 K C 1.747 178.342 176.600 -0.009 0.000 1.050 74 K CA 2.118 58.387 56.287 -0.029 0.000 0.929 74 K CB -0.312 32.175 32.500 -0.021 0.000 0.714 74 K HN 0.380 nan 8.250 nan 0.000 0.443 75 D N 0.418 120.821 120.400 0.005 0.000 2.104 75 D HA -0.161 4.479 4.640 -0.000 0.000 0.194 75 D C 1.868 178.181 176.300 0.021 0.000 0.994 75 D CA 1.503 55.511 54.000 0.013 0.000 0.830 75 D CB -0.387 40.422 40.800 0.014 0.000 0.959 75 D HN 0.415 nan 8.370 nan 0.000 0.452 76 A N 0.748 123.584 122.820 0.026 0.000 1.908 76 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 76 A C 2.433 180.033 177.584 0.026 0.000 1.181 76 A CA 1.058 53.114 52.037 0.032 0.000 0.627 76 A CB -0.848 18.175 19.000 0.039 0.000 0.818 76 A HN 0.206 nan 8.150 nan 0.000 0.445 77 L N -0.943 120.285 121.223 0.009 0.000 2.017 77 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 77 L C 3.145 180.040 176.870 0.041 0.000 1.073 77 L CA 1.121 55.967 54.840 0.010 0.000 0.745 77 L CB -0.553 41.494 42.059 -0.020 0.000 0.894 77 L HN 0.451 nan 8.230 nan 0.000 0.432 78 A N -0.078 122.760 122.820 0.030 0.000 1.877 78 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 78 A C 2.495 180.129 177.584 0.083 0.000 1.186 78 A CA 1.835 53.901 52.037 0.048 0.000 0.620 78 A CB -0.810 18.204 19.000 0.023 0.000 0.822 78 A HN 0.410 nan 8.150 nan 0.000 0.443 79 A N -0.306 122.550 122.820 0.060 0.000 1.930 79 A HA 0.198 4.518 4.320 -0.000 0.000 0.217 79 A C 2.484 180.117 177.584 0.083 0.000 1.175 79 A CA 1.991 54.061 52.037 0.055 0.000 0.627 79 A CB -0.951 18.073 19.000 0.040 0.000 0.815 79 A HN 1.041 nan 8.150 nan 0.000 0.443 80 A N -1.116 121.775 122.820 0.119 0.000 1.902 80 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 80 A C 2.169 179.877 177.584 0.208 0.000 1.181 80 A CA 1.756 53.908 52.037 0.191 0.000 0.623 80 A CB -0.944 18.129 19.000 0.122 0.000 0.818 80 A HN 0.758 nan 8.150 nan 0.000 0.443 81 H N -0.008 119.104 119.070 0.071 0.000 2.326 81 H HA -0.042 4.514 4.556 -0.000 0.000 0.301 81 H C 2.307 177.653 175.328 0.031 0.000 1.081 81 H CA 1.725 57.803 56.048 0.051 0.000 1.334 81 H CB -0.241 29.534 29.762 0.022 0.000 1.385 81 H HN 0.390 nan 8.280 nan 0.000 0.504 82 A N 1.274 124.114 122.820 0.033 0.000 1.940 82 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 82 A C 2.605 180.103 177.584 -0.142 0.000 1.176 82 A CA 1.813 53.822 52.037 -0.047 0.000 0.631 82 A CB -0.645 18.365 19.000 0.018 0.000 0.814 82 A HN 0.489 nan 8.150 nan 0.000 0.446 83 R N -2.347 118.058 120.500 -0.158 0.000 2.062 83 R HA -0.046 4.294 4.340 -0.000 0.000 0.226 83 R C 1.592 177.610 176.300 -0.469 0.000 1.125 83 R CA 1.621 57.511 56.100 -0.350 0.000 0.966 83 R CB -0.265 29.749 30.300 -0.477 0.000 0.861 83 R HN 0.586 nan 8.270 nan 0.000 0.433 84 Y N 0.305 120.544 120.300 -0.102 0.000 2.481 84 Y HA 0.254 4.804 4.550 -0.000 0.000 0.258 84 Y C 0.009 175.829 175.900 -0.134 0.000 1.103 84 Y CA -0.404 57.639 58.100 -0.096 0.000 1.287 84 Y CB 0.778 39.196 38.460 -0.069 0.000 1.108 84 Y HN -0.175 nan 8.280 nan 0.000 0.529 85 K N 0.926 121.249 120.400 -0.128 0.000 3.451 85 K HA -0.163 4.157 4.320 -0.000 0.000 0.273 85 K C -2.870 173.684 176.600 -0.077 0.000 0.944 85 K CA 0.302 56.450 56.287 -0.232 0.000 0.734 85 K CB -1.713 30.684 32.500 -0.172 0.000 1.437 85 K HN 0.341 nan 8.250 nan 0.000 0.454 86 P HA 0.118 nan 4.420 nan 0.000 0.276 86 P C 0.676 178.003 177.300 0.044 0.000 1.244 86 P CA -0.255 62.860 63.100 0.025 0.000 0.801 86 P CB 0.663 32.385 31.700 0.037 0.000 1.006 87 Q N 0.021 119.840 119.800 0.032 0.000 2.230 87 Q HA 0.149 4.489 4.340 -0.000 0.000 0.202 87 Q C 0.599 176.625 176.000 0.042 0.000 0.963 87 Q CA 1.016 56.840 55.803 0.036 0.000 0.866 87 Q CB 0.028 28.780 28.738 0.023 0.000 0.931 87 Q HN 0.623 nan 8.270 nan 0.000 0.452 88 A N -0.344 122.499 122.820 0.039 0.000 2.610 88 A HA 0.719 5.039 4.320 -0.000 0.000 0.291 88 A C -1.472 176.128 177.584 0.027 0.000 1.086 88 A CA -0.772 51.285 52.037 0.033 0.000 0.677 88 A CB 1.291 20.301 19.000 0.016 0.000 1.278 88 A HN 0.073 nan 8.150 nan 0.000 0.414 89 M N 0.024 119.634 119.600 0.017 0.000 2.658 89 M HA 0.732 5.212 4.480 -0.000 0.000 0.295 89 M C -0.265 176.025 176.300 -0.017 0.000 1.248 89 M CA -0.623 54.677 55.300 0.001 0.000 0.843 89 M CB 2.498 35.108 32.600 0.016 0.000 1.749 89 M HN 1.111 nan 8.290 nan 0.000 0.464 90 A N 1.081 123.881 122.820 -0.033 0.000 2.401 90 A HA 0.878 5.198 4.320 -0.000 0.000 0.310 90 A C -1.695 175.860 177.584 -0.049 0.000 1.075 90 A CA -0.766 51.248 52.037 -0.038 0.000 0.746 90 A CB 1.951 20.928 19.000 -0.038 0.000 1.277 90 A HN 0.632 nan 8.150 nan 0.000 0.425 91 V N 0.792 120.682 119.914 -0.040 0.000 2.656 91 V HA 0.899 5.019 4.120 -0.000 0.000 0.307 91 V C -0.211 175.870 176.094 -0.022 0.000 1.051 91 V CA 0.443 62.718 62.300 -0.042 0.000 0.893 91 V CB 1.512 33.311 31.823 -0.041 0.000 0.999 91 V HN 2.063 nan 8.190 nan 0.000 0.426 92 A N 5.814 128.624 122.820 -0.017 0.000 2.599 92 A HA 0.862 5.182 4.320 -0.000 0.000 0.290 92 A C -1.867 175.752 177.584 0.058 0.000 1.101 92 A CA -0.736 51.313 52.037 0.021 0.000 0.674 92 A CB 1.589 20.600 19.000 0.017 0.000 1.277 92 A HN 0.847 nan 8.150 nan 0.000 0.419 93 L N 0.727 122.009 121.223 0.099 0.000 2.325 93 L HA 0.566 4.906 4.340 -0.000 0.000 0.278 93 L C 0.710 177.642 176.870 0.103 0.000 1.023 93 L CA -0.616 54.311 54.840 0.144 0.000 0.811 93 L CB 1.835 43.999 42.059 0.175 0.000 1.249 93 L HN 0.792 nan 8.230 nan 0.000 0.431 94 T N 0.097 114.686 114.554 0.058 0.000 2.816 94 T HA 0.069 4.419 4.350 -0.000 0.000 0.282 94 T C 1.332 176.105 174.700 0.121 0.000 0.993 94 T CA -0.515 61.568 62.100 -0.028 0.000 0.994 94 T CB 0.863 69.641 68.868 -0.149 0.000 1.025 94 T HN 0.906 nan 8.240 nan 0.000 0.529 95 C N 0.953 120.336 119.300 0.138 0.000 2.413 95 C HA -0.063 4.397 4.460 -0.000 0.000 0.276 95 C C 2.592 177.723 174.990 0.235 0.000 1.248 95 C CA 1.329 60.403 59.018 0.093 0.000 1.742 95 C CB -1.894 25.766 27.740 -0.134 0.000 2.017 95 C HN 0.912 nan 8.230 nan 0.000 0.481 96 T N 1.759 116.437 114.554 0.207 0.000 2.821 96 T HA 0.028 4.378 4.350 -0.000 0.000 0.267 96 T C 2.258 177.094 174.700 0.226 0.000 1.046 96 T CA 1.909 64.155 62.100 0.244 0.000 1.139 96 T CB -0.521 68.508 68.868 0.268 0.000 0.871 96 T HN 0.791 nan 8.240 nan 0.000 0.454 97 A N 1.241 124.206 122.820 0.241 0.000 2.066 97 A HA -0.021 4.299 4.320 -0.000 0.000 0.218 97 A C 2.135 179.800 177.584 0.135 0.000 1.157 97 A CA 1.015 53.132 52.037 0.133 0.000 0.670 97 A CB -0.404 18.677 19.000 0.135 0.000 0.804 97 A HN 0.497 nan 8.150 nan 0.000 0.453 98 E N -0.269 120.042 120.200 0.185 0.000 2.204 98 E HA -0.098 4.252 4.350 -0.000 0.000 0.194 98 E C 1.401 178.082 176.600 0.135 0.000 0.989 98 E CA 0.737 57.251 56.400 0.189 0.000 0.824 98 E CB -0.163 29.709 29.700 0.287 0.000 0.756 98 E HN 0.670 nan 8.360 nan 0.000 0.477 99 L N 0.670 121.964 121.223 0.120 0.000 2.554 99 L HA 0.009 4.349 4.340 -0.000 0.000 0.226 99 L C 0.509 177.382 176.870 0.005 0.000 1.137 99 L CA -0.199 54.666 54.840 0.042 0.000 0.863 99 L CB -0.004 42.079 42.059 0.041 0.000 0.985 99 L HN 0.034 nan 8.230 nan 0.000 0.451 100 L N -0.753 120.469 121.223 -0.001 0.000 2.448 100 L HA 0.184 4.524 4.340 -0.000 0.000 0.258 100 L C 0.863 177.740 176.870 0.011 0.000 1.104 100 L CA 0.437 55.256 54.840 -0.035 0.000 0.800 100 L CB 0.541 42.534 42.059 -0.111 0.000 1.241 100 L HN -0.015 nan 8.230 nan 0.000 0.472 101 Q N -0.448 119.357 119.800 0.008 0.000 2.157 101 Q HA 0.200 4.540 4.340 -0.000 0.000 0.229 101 Q C -1.099 174.920 176.000 0.032 0.000 0.827 101 Q CA -0.341 55.475 55.803 0.021 0.000 1.055 101 Q CB 0.666 29.408 28.738 0.006 0.000 1.157 101 Q HN 0.532 nan 8.270 nan 0.000 0.482 102 D N 1.240 121.676 120.400 0.059 0.000 2.345 102 D HA 0.051 4.691 4.640 -0.000 0.000 0.247 102 D C -0.506 175.819 176.300 0.041 0.000 1.108 102 D CA 0.228 54.260 54.000 0.054 0.000 0.894 102 D CB 1.125 41.984 40.800 0.099 0.000 1.203 102 D HN -0.015 nan 8.370 nan 0.000 0.430 103 D N 1.447 121.851 120.400 0.006 0.000 2.460 103 D HA 0.195 4.835 4.640 -0.000 0.000 0.232 103 D C -1.689 174.597 176.300 -0.022 0.000 1.079 103 D CA -2.153 51.849 54.000 0.003 0.000 0.864 103 D CB 1.502 42.303 40.800 0.002 0.000 1.048 103 D HN -0.047 nan 8.370 nan 0.000 0.523 104 P HA -0.151 nan 4.420 nan 0.000 0.218 104 P C 1.164 178.443 177.300 -0.034 0.000 1.149 104 P CA 0.774 63.846 63.100 -0.046 0.000 0.817 104 P CB 0.338 32.025 31.700 -0.022 0.000 0.785 105 N N 0.264 118.953 118.700 -0.017 0.000 2.084 105 N HA -0.115 4.625 4.740 -0.000 0.000 0.190 105 N C 2.064 177.562 175.510 -0.021 0.000 1.030 105 N CA 1.587 54.627 53.050 -0.017 0.000 0.849 105 N CB -0.536 37.947 38.487 -0.008 0.000 1.012 105 N HN 0.066 nan 8.380 nan 0.000 0.423 106 G N 1.103 109.892 108.800 -0.019 0.000 2.403 106 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.216 106 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.216 106 G C 1.666 176.549 174.900 -0.027 0.000 1.154 106 G CA 0.210 45.299 45.100 -0.020 0.000 0.784 106 G HN 0.267 nan 8.290 nan 0.000 0.538 107 I N 1.102 121.650 120.570 -0.036 0.000 2.202 107 I HA -0.176 3.994 4.170 -0.000 0.000 0.242 107 I C 3.086 179.175 176.117 -0.046 0.000 1.091 107 I CA 1.475 62.747 61.300 -0.046 0.000 1.368 107 I CB -0.113 37.844 38.000 -0.070 0.000 1.058 107 I HN 0.332 nan 8.210 nan 0.000 0.410 108 S N 0.775 116.446 115.700 -0.048 0.000 2.402 108 S HA -0.132 4.338 4.470 -0.000 0.000 0.229 108 S C 2.179 176.752 174.600 -0.046 0.000 1.021 108 S CA 0.966 59.136 58.200 -0.049 0.000 0.974 108 S CB -0.177 62.995 63.200 -0.046 0.000 0.800 108 S HN 0.327 nan 8.310 nan 0.000 0.484 109 R N 0.439 120.916 120.500 -0.038 0.000 2.093 109 R HA 0.176 4.516 4.340 -0.000 0.000 0.224 109 R C 2.676 178.956 176.300 -0.033 0.000 1.101 109 R CA 1.056 57.136 56.100 -0.034 0.000 0.979 109 R CB -0.560 29.724 30.300 -0.026 0.000 0.877 109 R HN 0.539 nan 8.270 nan 0.000 0.441 110 A N 1.080 123.882 122.820 -0.031 0.000 2.015 110 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 110 A C 2.055 179.619 177.584 -0.032 0.000 1.163 110 A CA 0.835 52.855 52.037 -0.028 0.000 0.646 110 A CB -0.355 18.631 19.000 -0.024 0.000 0.806 110 A HN 0.231 nan 8.150 nan 0.000 0.448 111 L N -1.449 119.749 121.223 -0.041 0.000 2.156 111 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 111 L C 0.615 177.449 176.870 -0.061 0.000 1.095 111 L CA 1.073 55.884 54.840 -0.049 0.000 0.770 111 L CB -0.244 41.780 42.059 -0.058 0.000 0.914 111 L HN 0.556 nan 8.230 nan 0.000 0.439 112 N N 0.615 119.277 118.700 -0.063 0.000 2.727 112 N HA -0.201 4.539 4.740 -0.000 0.000 0.251 112 N C -0.509 174.942 175.510 -0.097 0.000 1.040 112 N CA 0.388 53.399 53.050 -0.065 0.000 0.712 112 N CB -1.460 37.000 38.487 -0.045 0.000 0.912 112 N HN 0.212 nan 8.380 nan 0.000 0.545 113 L N 0.403 121.537 121.223 -0.148 0.000 2.439 113 L HA 0.214 4.554 4.340 -0.000 0.000 0.269 113 L C -0.413 176.345 176.870 -0.186 0.000 1.179 113 L CA -1.237 53.443 54.840 -0.267 0.000 0.828 113 L CB 0.206 42.011 42.059 -0.422 0.000 1.106 113 L HN 0.157 nan 8.230 nan 0.000 0.467 114 P HA -0.018 nan 4.420 nan 0.000 0.242 114 P C -0.200 177.099 177.300 -0.002 0.000 1.197 114 P CA 0.502 63.578 63.100 -0.040 0.000 0.765 114 P CB -0.091 31.627 31.700 0.029 0.000 0.936 115 V N -4.623 115.276 119.914 -0.025 0.000 3.074 115 V HA 0.707 4.827 4.120 -0.000 0.000 0.314 115 V C -3.021 173.065 176.094 -0.013 0.000 1.117 115 V CA -3.253 59.058 62.300 0.019 0.000 1.014 115 V CB 0.951 32.828 31.823 0.091 0.000 1.057 115 V HN -0.334 nan 8.190 nan 0.000 0.438 116 P HA 0.320 nan 4.420 nan 0.000 0.267 116 P C -0.793 176.499 177.300 -0.014 0.000 1.205 116 P CA 0.070 63.163 63.100 -0.012 0.000 0.765 116 P CB 0.739 32.435 31.700 -0.006 0.000 0.828 117 V N 4.910 124.808 119.914 -0.026 0.000 2.334 117 V HA 0.173 4.293 4.120 -0.000 0.000 0.281 117 V C 0.134 176.211 176.094 -0.027 0.000 1.016 117 V CA -0.666 61.618 62.300 -0.027 0.000 0.832 117 V CB 1.755 33.555 31.823 -0.038 0.000 0.999 117 V HN 0.223 nan 8.190 nan 0.000 0.439 118 V N 8.408 128.307 119.914 -0.025 0.000 2.348 118 V HA 0.319 4.439 4.120 -0.000 0.000 0.270 118 V C -1.929 174.149 176.094 -0.026 0.000 1.037 118 V CA -1.627 60.657 62.300 -0.028 0.000 0.872 118 V CB 1.372 33.177 31.823 -0.030 0.000 1.002 118 V HN 0.705 nan 8.190 nan 0.000 0.464 119 P HA 0.381 nan 4.420 nan 0.000 0.279 119 P C -1.011 176.284 177.300 -0.009 0.000 1.239 119 P CA -0.240 62.852 63.100 -0.015 0.000 0.789 119 P CB 1.198 32.891 31.700 -0.011 0.000 0.933 120 L N 1.919 123.143 121.223 0.002 0.000 2.346 120 L HA 0.467 4.807 4.340 -0.000 0.000 0.276 120 L C 0.643 177.537 176.870 0.040 0.000 1.006 120 L CA -0.636 54.210 54.840 0.009 0.000 0.817 120 L CB 2.088 44.150 42.059 0.004 0.000 1.272 120 L HN 0.251 nan 8.230 nan 0.000 0.421 121 E N 4.316 124.549 120.200 0.054 0.000 2.063 121 E HA 0.402 4.752 4.350 -0.000 0.000 0.265 121 E C -1.397 175.294 176.600 0.153 0.000 0.919 121 E CA -0.398 56.059 56.400 0.095 0.000 0.756 121 E CB 1.203 30.957 29.700 0.091 0.000 1.120 121 E HN 0.474 nan 8.360 nan 0.000 0.414 122 L N 6.226 127.546 121.223 0.162 0.000 2.366 122 L HA 0.360 4.700 4.340 -0.000 0.000 0.266 122 L C -2.307 174.686 176.870 0.205 0.000 1.010 122 L CA -2.020 52.951 54.840 0.218 0.000 0.879 122 L CB 1.494 43.655 42.059 0.170 0.000 1.228 122 L HN 0.146 nan 8.230 nan 0.000 0.439 123 P HA 0.149 nan 4.420 nan 0.000 0.279 123 P C 0.475 177.852 177.300 0.130 0.000 1.318 123 P CA -0.057 63.138 63.100 0.158 0.000 0.819 123 P CB 1.732 33.494 31.700 0.104 0.000 0.927 124 S N 2.119 117.886 115.700 0.111 0.000 2.461 124 S HA -0.051 4.419 4.470 -0.000 0.000 0.228 124 S C 0.892 175.371 174.600 -0.202 0.000 1.005 124 S CA 0.710 58.873 58.200 -0.061 0.000 0.942 124 S CB -0.547 62.551 63.200 -0.170 0.000 0.776 124 S HN 0.387 nan 8.310 nan 0.000 0.514 125 Y N 0.851 121.190 120.300 0.065 0.000 2.510 125 Y HA 0.148 4.698 4.550 -0.000 0.000 0.273 125 Y C 2.628 178.548 175.900 0.033 0.000 1.119 125 Y CA 0.675 58.805 58.100 0.049 0.000 1.286 125 Y CB 0.143 38.630 38.460 0.045 0.000 1.061 125 Y HN 0.387 nan 8.280 nan 0.000 0.542 126 S N -1.304 114.476 115.700 0.135 0.000 2.564 126 S HA 0.273 4.743 4.470 -0.000 0.000 0.231 126 S C 0.764 175.367 174.600 0.005 0.000 1.067 126 S CA -0.366 57.870 58.200 0.060 0.000 0.908 126 S CB 0.382 63.604 63.200 0.036 0.000 0.809 126 S HN -0.087 nan 8.310 nan 0.000 0.491 127 R N 1.286 121.781 120.500 -0.008 0.000 2.797 127 R HA 0.740 5.080 4.340 -0.000 0.000 0.251 127 R C -0.535 175.797 176.300 0.054 0.000 1.107 127 R CA -0.523 55.563 56.100 -0.023 0.000 1.084 127 R CB 0.641 30.859 30.300 -0.136 0.000 1.205 127 R HN 0.286 nan 8.270 nan 0.000 0.515 128 K N -0.105 120.358 120.400 0.105 0.000 2.197 128 K HA 0.240 4.560 4.320 -0.000 0.000 0.247 128 K C 0.918 177.590 176.600 0.121 0.000 1.077 128 K CA -0.836 55.505 56.287 0.090 0.000 0.882 128 K CB 1.315 33.865 32.500 0.083 0.000 1.396 128 K HN 0.529 nan 8.250 nan 0.000 0.482 129 E N 0.869 121.107 120.200 0.063 0.000 2.065 129 E HA -0.316 4.034 4.350 -0.000 0.000 0.201 129 E C 1.219 177.875 176.600 0.092 0.000 1.016 129 E CA 1.983 58.411 56.400 0.046 0.000 0.818 129 E CB 0.018 29.721 29.700 0.005 0.000 0.749 129 E HN 0.369 nan 8.360 nan 0.000 0.453 130 N N -0.337 118.442 118.700 0.133 0.000 2.120 130 N HA -0.192 4.548 4.740 -0.000 0.000 0.188 130 N C 1.638 177.239 175.510 0.152 0.000 1.024 130 N CA 1.275 54.411 53.050 0.144 0.000 0.852 130 N CB -0.715 37.873 38.487 0.168 0.000 1.003 130 N HN 0.323 nan 8.380 nan 0.000 0.424 131 Y N 1.494 121.840 120.300 0.076 0.000 2.128 131 Y HA -0.146 4.404 4.550 -0.000 0.000 0.284 131 Y C 2.352 178.294 175.900 0.070 0.000 1.154 131 Y CA 1.946 60.089 58.100 0.071 0.000 1.149 131 Y CB -0.809 37.689 38.460 0.063 0.000 0.976 131 Y HN 0.046 nan 8.280 nan 0.000 0.505 132 G N -0.097 108.731 108.800 0.045 0.000 2.476 132 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.218 132 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.218 132 G C 1.829 176.688 174.900 -0.068 0.000 1.164 132 G CA 1.428 46.512 45.100 -0.027 0.000 0.768 132 G HN 0.647 nan 8.290 nan 0.000 0.560 133 A N 0.740 123.555 122.820 -0.009 0.000 1.873 133 A HA -0.046 4.274 4.320 -0.000 0.000 0.215 133 A C 2.096 179.699 177.584 0.031 0.000 1.186 133 A CA 2.216 54.267 52.037 0.022 0.000 0.616 133 A CB -0.644 18.387 19.000 0.052 0.000 0.823 133 A HN 0.381 nan 8.150 nan 0.000 0.442 134 D N -0.674 119.724 120.400 -0.003 0.000 2.097 134 D HA -0.195 4.445 4.640 -0.000 0.000 0.195 134 D C 1.944 178.190 176.300 -0.089 0.000 0.989 134 D CA 1.718 55.726 54.000 0.013 0.000 0.827 134 D CB -0.112 40.694 40.800 0.010 0.000 0.966 134 D HN 0.454 nan 8.370 nan 0.000 0.456 135 E N -0.676 119.328 120.200 -0.328 0.000 2.107 135 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 135 E C 1.926 178.427 176.600 -0.166 0.000 0.982 135 E CA 1.555 57.741 56.400 -0.358 0.000 0.809 135 E CB -0.527 28.730 29.700 -0.738 0.000 0.756 135 E HN 0.205 nan 8.360 nan 0.000 0.459 136 T N 0.513 115.008 114.554 -0.098 0.000 2.674 136 T HA -0.136 4.214 4.350 -0.000 0.000 0.265 136 T C 1.397 176.128 174.700 0.052 0.000 1.039 136 T CA 1.359 63.449 62.100 -0.018 0.000 1.150 136 T CB -0.615 68.257 68.868 0.007 0.000 0.864 136 T HN 0.239 nan 8.240 nan 0.000 0.427 137 F N 2.493 122.398 119.950 -0.076 0.000 2.126 137 F HA -0.070 4.457 4.527 0.000 0.000 0.299 137 F C 2.507 178.269 175.800 -0.065 0.000 1.096 137 F CA 1.188 59.155 58.000 -0.054 0.000 1.255 137 F CB -0.453 38.528 39.000 -0.032 0.000 0.997 137 F HN -0.056 nan 8.300 nan 0.000 0.479 138 R N 0.357 120.735 120.500 -0.203 0.000 2.073 138 R HA -0.163 4.177 4.340 -0.000 0.000 0.234 138 R C 2.325 178.464 176.300 -0.269 0.000 1.134 138 R CA 1.492 57.411 56.100 -0.302 0.000 0.952 138 R CB -0.767 29.417 30.300 -0.193 0.000 0.850 138 R HN 0.346 nan 8.270 nan 0.000 0.433 139 A N 1.043 123.759 122.820 -0.173 0.000 1.978 139 A HA -0.124 4.196 4.320 -0.000 0.000 0.220 139 A C 2.233 179.737 177.584 -0.135 0.000 1.170 139 A CA 1.168 53.119 52.037 -0.143 0.000 0.636 139 A CB -0.410 18.537 19.000 -0.088 0.000 0.810 139 A HN 0.354 nan 8.150 nan 0.000 0.448 140 L N -0.895 120.261 121.223 -0.111 0.000 2.131 140 L HA -0.096 4.244 4.340 -0.000 0.000 0.206 140 L C 2.466 179.267 176.870 -0.114 0.000 1.087 140 L CA 0.718 55.516 54.840 -0.071 0.000 0.767 140 L CB -0.387 41.682 42.059 0.017 0.000 0.917 140 L HN 0.235 nan 8.230 nan 0.000 0.441 141 V N -0.104 119.671 119.914 -0.232 0.000 2.427 141 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 141 V C 2.577 178.576 176.094 -0.158 0.000 1.051 141 V CA 1.675 63.839 62.300 -0.226 0.000 1.048 141 V CB -0.601 30.971 31.823 -0.418 0.000 0.666 141 V HN 0.426 nan 8.190 nan 0.000 0.456 142 R N 0.206 120.520 120.500 -0.309 0.000 2.148 142 R HA -0.071 4.269 4.340 -0.000 0.000 0.227 142 R C 2.093 178.300 176.300 -0.155 0.000 1.103 142 R CA 1.343 57.194 56.100 -0.414 0.000 0.983 142 R CB -0.268 29.677 30.300 -0.592 0.000 0.874 142 R HN 0.500 nan 8.270 nan 0.000 0.451 143 A N -0.214 122.538 122.820 -0.113 0.000 2.021 143 A HA 0.072 4.392 4.320 -0.000 0.000 0.216 143 A C 1.744 179.312 177.584 -0.027 0.000 1.163 143 A CA 0.678 52.680 52.037 -0.059 0.000 0.676 143 A CB 0.123 19.091 19.000 -0.053 0.000 0.818 143 A HN 0.331 nan 8.150 nan 0.000 0.453 144 L N -1.769 119.441 121.223 -0.022 0.000 2.624 144 L HA 0.336 4.676 4.340 -0.000 0.000 0.222 144 L C 1.322 178.199 176.870 0.011 0.000 1.046 144 L CA 0.268 55.106 54.840 -0.002 0.000 0.872 144 L CB -0.123 41.936 42.059 0.000 0.000 1.190 144 L HN 0.236 nan 8.230 nan 0.000 0.487 145 A N 0.861 123.693 122.820 0.019 0.000 2.477 145 A HA 0.474 4.794 4.320 -0.000 0.000 0.246 145 A C -0.435 177.173 177.584 0.039 0.000 1.078 145 A CA 0.243 52.299 52.037 0.032 0.000 0.770 145 A CB 0.454 19.478 19.000 0.041 0.000 1.011 145 A HN -0.002 nan 8.150 nan 0.000 0.494 146 V N 4.347 124.271 119.914 0.016 0.000 2.888 146 V HA 0.378 4.498 4.120 -0.000 0.000 0.309 146 V C -2.445 173.645 176.094 -0.006 0.000 1.114 146 V CA -1.444 60.861 62.300 0.009 0.000 0.940 146 V CB 2.373 34.202 31.823 0.010 0.000 1.021 146 V HN 0.846 nan 8.190 nan 0.000 0.426 147 P HA 0.213 nan 4.420 nan 0.000 0.261 147 P C -0.754 176.537 177.300 -0.014 0.000 1.173 147 P CA 0.641 63.728 63.100 -0.021 0.000 0.760 147 P CB 0.194 31.882 31.700 -0.021 0.000 0.783 148 M N 0.861 120.450 119.600 -0.017 0.000 2.631 148 M HA 0.286 4.766 4.480 -0.000 0.000 0.288 148 M C 0.110 176.397 176.300 -0.022 0.000 1.260 148 M CA -0.905 54.387 55.300 -0.013 0.000 0.842 148 M CB 2.231 34.828 32.600 -0.005 0.000 1.743 148 M HN 0.199 nan 8.290 nan 0.000 0.461 149 E N 1.916 122.106 120.200 -0.017 0.000 2.413 149 E HA 0.098 4.448 4.350 -0.000 0.000 0.263 149 E C -0.512 176.071 176.600 -0.029 0.000 1.015 149 E CA -0.087 56.298 56.400 -0.025 0.000 0.916 149 E CB 0.643 30.335 29.700 -0.013 0.000 0.947 149 E HN 0.312 nan 8.360 nan 0.000 0.440 150 R N 1.389 121.848 120.500 -0.068 0.000 2.734 150 R HA 0.019 4.359 4.340 -0.000 0.000 0.266 150 R C 0.321 176.640 176.300 0.031 0.000 1.044 150 R CA 0.023 56.065 56.100 -0.097 0.000 1.128 150 R CB -0.284 29.800 30.300 -0.359 0.000 1.010 150 R HN 0.599 nan 8.270 nan 0.000 0.461 151 T N -0.115 114.523 114.554 0.139 0.000 2.946 151 T HA 0.038 4.388 4.350 -0.000 0.000 0.311 151 T C -1.290 173.531 174.700 0.202 0.000 1.063 151 T CA -1.297 60.897 62.100 0.157 0.000 1.139 151 T CB 0.483 69.439 68.868 0.146 0.000 0.994 151 T HN 0.365 nan 8.240 nan 0.000 0.547 152 P HA -0.076 nan 4.420 nan 0.000 0.215 152 P C 0.520 177.876 177.300 0.093 0.000 1.153 152 P CA 1.212 64.368 63.100 0.093 0.000 0.853 152 P CB 0.184 31.915 31.700 0.051 0.000 0.788 153 E N -0.226 120.005 120.200 0.052 0.000 2.283 153 E HA 0.227 4.577 4.350 -0.000 0.000 0.271 153 E C -0.294 176.211 176.600 -0.158 0.000 1.031 153 E CA -0.981 55.407 56.400 -0.020 0.000 0.868 153 E CB 1.338 31.024 29.700 -0.023 0.000 1.094 153 E HN -0.198 nan 8.360 nan 0.000 0.401 154 V N 2.835 122.577 119.914 -0.287 0.000 2.450 154 V HA 0.088 4.208 4.120 -0.000 0.000 0.281 154 V C 0.605 176.515 176.094 -0.306 0.000 1.019 154 V CA 0.354 62.305 62.300 -0.582 0.000 1.062 154 V CB -0.184 31.462 31.823 -0.294 0.000 0.979 154 V HN 0.728 nan 8.190 nan 0.000 0.477 155 T N 2.125 116.495 114.554 -0.307 0.000 2.906 155 T HA 0.728 5.078 4.350 -0.000 0.000 0.295 155 T C -0.421 174.182 174.700 -0.161 0.000 1.061 155 T CA -0.755 61.274 62.100 -0.118 0.000 1.000 155 T CB 1.737 70.581 68.868 -0.039 0.000 1.103 155 T HN 0.918 nan 8.240 nan 0.000 0.486 156 C N 0.969 120.084 119.300 -0.309 0.000 2.848 156 C HA 0.806 5.266 4.460 -0.000 0.000 0.317 156 C C -0.279 174.539 174.990 -0.287 0.000 1.260 156 C CA -1.123 57.545 59.018 -0.583 0.000 1.656 156 C CB 0.198 27.163 27.740 -1.292 0.000 2.174 156 C HN 1.047 nan 8.230 nan 0.000 0.479 157 N N 0.129 118.687 118.700 -0.237 0.000 2.487 157 N HA 0.653 5.393 4.740 -0.000 0.000 0.292 157 N C -1.141 174.316 175.510 -0.088 0.000 1.108 157 N CA -0.552 52.437 53.050 -0.101 0.000 0.956 157 N CB 1.016 39.487 38.487 -0.027 0.000 1.176 157 N HN 0.580 nan 8.380 nan 0.000 0.484 158 L N 2.317 123.518 121.223 -0.036 0.000 2.282 158 L HA 0.462 4.802 4.340 -0.000 0.000 0.288 158 L C -1.078 175.803 176.870 0.019 0.000 1.033 158 L CA -0.779 54.049 54.840 -0.021 0.000 0.807 158 L CB 0.715 42.755 42.059 -0.032 0.000 1.209 158 L HN 0.257 nan 8.230 nan 0.000 0.423 159 L N 2.511 123.757 121.223 0.039 0.000 2.362 159 L HA 0.725 5.065 4.340 -0.000 0.000 0.275 159 L C 0.676 177.582 176.870 0.059 0.000 0.998 159 L CA 0.185 55.093 54.840 0.113 0.000 0.820 159 L CB 1.537 43.713 42.059 0.196 0.000 1.270 159 L HN 0.785 nan 8.230 nan 0.000 0.415 160 G N 2.265 111.045 108.800 -0.034 0.000 2.253 160 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.209 160 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.209 160 G C 0.365 175.310 174.900 0.075 0.000 0.997 160 G CA -0.088 45.035 45.100 0.038 0.000 0.640 160 G HN 0.967 nan 8.290 nan 0.000 0.496 161 A N 1.036 123.878 122.820 0.036 0.000 2.450 161 A HA 0.703 5.023 4.320 -0.000 0.000 0.255 161 A C 0.803 178.443 177.584 0.094 0.000 1.096 161 A CA 1.539 53.611 52.037 0.058 0.000 0.778 161 A CB 0.171 19.213 19.000 0.070 0.000 1.031 161 A HN 1.819 nan 8.150 nan 0.000 0.494 162 T N -0.826 113.930 114.554 0.336 0.000 2.864 162 T HA 0.779 5.129 4.350 -0.000 0.000 0.289 162 T C 0.085 174.855 174.700 0.118 0.000 1.082 162 T CA -0.181 61.993 62.100 0.123 0.000 1.009 162 T CB 1.194 70.104 68.868 0.071 0.000 1.234 162 T HN 1.628 nan 8.240 nan 0.000 0.526 163 A N 1.053 123.931 122.820 0.096 0.000 2.386 163 A HA 0.581 4.901 4.320 -0.000 0.000 0.248 163 A C 1.162 178.849 177.584 0.172 0.000 1.082 163 A CA -0.545 51.592 52.037 0.166 0.000 0.789 163 A CB -0.804 18.316 19.000 0.200 0.000 1.025 163 A HN 1.535 nan 8.150 nan 0.000 0.490 164 L N -0.448 120.866 121.223 0.152 0.000 3.717 164 L HA -0.207 4.133 4.340 -0.000 0.000 0.414 164 L C 0.835 177.738 176.870 0.054 0.000 1.228 164 L CA 0.352 55.229 54.840 0.063 0.000 0.918 164 L CB -1.478 40.479 42.059 -0.170 0.000 1.865 164 L HN 1.051 nan 8.230 nan 0.000 0.922 165 G N -0.351 108.325 108.800 -0.205 0.000 2.356 165 G HA2 0.409 4.369 3.960 -0.000 0.000 0.322 165 G HA3 0.409 4.369 3.960 -0.000 0.000 0.322 165 G C -0.771 173.747 174.900 -0.636 0.000 1.125 165 G CA -0.490 43.969 45.100 -1.068 0.000 0.885 165 G HN 0.127 nan 8.290 nan 0.000 0.467 166 F N 3.933 123.550 119.950 -0.555 0.000 2.506 166 F HA 0.253 4.780 4.527 -0.000 0.000 0.369 166 F C 1.314 176.996 175.800 -0.197 0.000 1.114 166 F CA -0.665 57.078 58.000 -0.429 0.000 1.121 166 F CB 0.268 39.072 39.000 -0.326 0.000 1.104 166 F HN 0.539 nan 8.300 nan 0.000 0.564 167 R N 3.399 123.444 120.500 -0.758 0.000 3.758 167 R HA -0.291 4.049 4.340 -0.000 0.000 0.299 167 R C 0.868 177.127 176.300 -0.069 0.000 1.182 167 R CA 1.202 56.995 56.100 -0.511 0.000 0.809 167 R CB -2.951 26.924 30.300 -0.707 0.000 1.249 167 R HN 0.777 nan 8.270 nan 0.000 0.497 168 H N 0.419 119.386 119.070 -0.173 0.000 2.353 168 H HA 0.001 4.557 4.556 0.000 0.000 0.300 168 H C 2.159 177.499 175.328 0.020 0.000 1.090 168 H CA 1.875 57.913 56.048 -0.018 0.000 1.327 168 H CB -0.048 29.678 29.762 -0.059 0.000 1.383 168 H HN 0.392 nan 8.280 nan 0.000 0.508 169 R N 0.593 121.168 120.500 0.124 0.000 2.097 169 R HA -0.163 4.177 4.340 -0.000 0.000 0.236 169 R C 1.129 177.472 176.300 0.071 0.000 1.135 169 R CA 2.276 58.432 56.100 0.093 0.000 0.934 169 R CB -0.052 30.298 30.300 0.083 0.000 0.846 169 R HN 0.304 nan 8.270 nan 0.000 0.431 170 D N -0.033 120.368 120.400 0.003 0.000 2.249 170 D HA -0.071 4.569 4.640 -0.000 0.000 0.205 170 D C 1.426 177.690 176.300 -0.061 0.000 0.962 170 D CA 0.730 54.708 54.000 -0.036 0.000 0.860 170 D CB -0.277 40.334 40.800 -0.316 0.000 0.955 170 D HN 0.262 nan 8.370 nan 0.000 0.505 171 D N 0.466 120.833 120.400 -0.055 0.000 2.117 171 D HA -0.107 4.533 4.640 -0.000 0.000 0.197 171 D C 2.288 178.567 176.300 -0.035 0.000 0.987 171 D CA 0.444 54.414 54.000 -0.048 0.000 0.829 171 D CB -0.215 40.604 40.800 0.031 0.000 0.961 171 D HN 0.039 nan 8.370 nan 0.000 0.460 172 V N 1.367 121.290 119.914 0.015 0.000 2.287 172 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 172 V C 2.520 178.631 176.094 0.029 0.000 1.053 172 V CA 1.947 64.254 62.300 0.013 0.000 1.027 172 V CB -0.842 31.006 31.823 0.040 0.000 0.646 172 V HN 0.206 nan 8.190 nan 0.000 0.447 173 A N -0.346 122.521 122.820 0.078 0.000 1.902 173 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 173 A C 2.196 179.850 177.584 0.116 0.000 1.181 173 A CA 2.157 54.264 52.037 0.116 0.000 0.623 173 A CB -0.485 18.649 19.000 0.224 0.000 0.818 173 A HN 0.565 nan 8.150 nan 0.000 0.443 174 E N -0.290 119.984 120.200 0.123 0.000 2.046 174 E HA -0.082 4.268 4.350 -0.000 0.000 0.190 174 E C 1.849 178.443 176.600 -0.010 0.000 0.982 174 E CA 1.349 57.800 56.400 0.084 0.000 0.800 174 E CB -0.329 29.387 29.700 0.027 0.000 0.756 174 E HN 0.216 nan 8.360 nan 0.000 0.449 175 V N 0.485 120.363 119.914 -0.060 0.000 2.407 175 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 175 V C 2.237 178.332 176.094 0.001 0.000 1.055 175 V CA 2.189 64.441 62.300 -0.080 0.000 1.049 175 V CB -0.858 30.870 31.823 -0.157 0.000 0.662 175 V HN 0.368 nan 8.190 nan 0.000 0.455 176 T N -0.561 113.998 114.554 0.007 0.000 2.746 176 T HA -0.230 4.120 4.350 -0.000 0.000 0.267 176 T C 1.953 176.668 174.700 0.026 0.000 1.039 176 T CA 1.556 63.667 62.100 0.019 0.000 1.142 176 T CB -0.211 68.666 68.868 0.015 0.000 0.866 176 T HN 0.459 nan 8.240 nan 0.000 0.444 177 K N 0.549 120.964 120.400 0.025 0.000 2.057 177 K HA 0.061 4.381 4.320 -0.000 0.000 0.207 177 K C 2.214 178.831 176.600 0.028 0.000 1.049 177 K CA 0.918 57.221 56.287 0.026 0.000 0.931 177 K CB -0.293 32.227 32.500 0.034 0.000 0.714 177 K HN 0.266 nan 8.250 nan 0.000 0.440 178 L N 0.617 121.852 121.223 0.021 0.000 2.083 178 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 178 L C 2.150 179.057 176.870 0.063 0.000 1.083 178 L CA 1.102 55.955 54.840 0.021 0.000 0.752 178 L CB -0.210 41.860 42.059 0.019 0.000 0.899 178 L HN 0.201 nan 8.230 nan 0.000 0.433 179 L N -1.150 120.124 121.223 0.084 0.000 2.131 179 L HA -0.065 4.275 4.340 -0.000 0.000 0.206 179 L C 2.786 179.683 176.870 0.046 0.000 1.087 179 L CA 0.816 55.706 54.840 0.083 0.000 0.767 179 L CB -0.603 41.519 42.059 0.105 0.000 0.917 179 L HN 0.168 nan 8.230 nan 0.000 0.441 180 A N -0.257 122.584 122.820 0.034 0.000 1.933 180 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 180 A C 2.329 179.925 177.584 0.020 0.000 1.175 180 A CA 2.253 54.303 52.037 0.021 0.000 0.628 180 A CB -0.900 18.110 19.000 0.016 0.000 0.814 180 A HN 0.369 nan 8.150 nan 0.000 0.444 181 T N -0.238 114.333 114.554 0.028 0.000 2.881 181 T HA -0.065 4.285 4.350 -0.000 0.000 0.270 181 T C 1.561 176.275 174.700 0.023 0.000 1.068 181 T CA 1.494 63.613 62.100 0.030 0.000 1.131 181 T CB -0.243 68.654 68.868 0.047 0.000 0.871 181 T HN 0.431 nan 8.240 nan 0.000 0.479 182 M N 0.310 119.922 119.600 0.019 0.000 2.494 182 M HA 0.247 4.727 4.480 -0.000 0.000 0.232 182 M C 1.417 177.718 176.300 0.002 0.000 1.137 182 M CA 0.045 55.348 55.300 0.006 0.000 1.012 182 M CB 0.354 32.950 32.600 -0.005 0.000 1.567 182 M HN 0.415 nan 8.290 nan 0.000 0.486 183 G N 1.941 110.744 108.800 0.006 0.000 2.160 183 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.244 183 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.244 183 G C -0.131 174.766 174.900 -0.004 0.000 1.022 183 G CA -0.160 44.939 45.100 -0.001 0.000 0.741 183 G HN 0.493 nan 8.290 nan 0.000 0.508 184 I N 0.419 120.995 120.570 0.010 0.000 2.362 184 I HA 0.376 4.545 4.170 -0.000 0.000 0.289 184 I C 0.499 176.618 176.117 0.003 0.000 0.994 184 I CA -0.700 60.610 61.300 0.016 0.000 1.158 184 I CB 1.489 39.537 38.000 0.081 0.000 1.315 184 I HN -0.071 nan 8.210 nan 0.000 0.451 185 K N 4.461 124.850 120.400 -0.020 0.000 2.098 185 K HA 0.496 4.816 4.320 -0.000 0.000 0.258 185 K C -0.683 175.893 176.600 -0.040 0.000 0.973 185 K CA -0.724 55.550 56.287 -0.022 0.000 0.898 185 K CB 2.601 35.090 32.500 -0.019 0.000 1.057 185 K HN 0.379 nan 8.250 nan 0.000 0.447 186 V N 2.661 122.556 119.914 -0.033 0.000 2.498 186 V HA 0.043 4.163 4.120 -0.000 0.000 0.279 186 V C 0.683 176.757 176.094 -0.033 0.000 1.048 186 V CA 0.010 62.282 62.300 -0.046 0.000 0.967 186 V CB 0.996 32.799 31.823 -0.034 0.000 0.988 186 V HN 0.816 nan 8.190 nan 0.000 0.473 187 N N 5.209 123.884 118.700 -0.041 0.000 2.143 187 N HA 0.048 4.788 4.740 -0.000 0.000 0.190 187 N C 0.064 175.570 175.510 -0.006 0.000 1.058 187 N CA 1.644 54.684 53.050 -0.017 0.000 0.860 187 N CB 0.148 38.627 38.487 -0.012 0.000 1.044 187 N HN 0.556 nan 8.380 nan 0.000 0.445 188 V N 0.195 120.106 119.914 -0.005 0.000 2.540 188 V HA 0.330 4.450 4.120 -0.000 0.000 0.302 188 V C -0.692 175.409 176.094 0.011 0.000 1.035 188 V CA -1.102 61.206 62.300 0.013 0.000 0.873 188 V CB 1.256 33.100 31.823 0.034 0.000 0.992 188 V HN 0.434 nan 8.190 nan 0.000 0.428 189 C N 5.377 124.683 119.300 0.010 0.000 2.307 189 C HA 0.912 5.372 4.460 -0.000 0.000 0.340 189 C C 0.351 175.345 174.990 0.007 0.000 1.275 189 C CA 0.089 59.111 59.018 0.005 0.000 1.811 189 C CB -0.555 27.185 27.740 -0.001 0.000 2.372 189 C HN 1.148 nan 8.230 nan 0.000 0.531 190 A N 7.213 130.028 122.820 -0.008 0.000 2.574 190 A HA 0.788 5.108 4.320 -0.000 0.000 0.297 190 A C -2.311 175.026 177.584 -0.410 0.000 1.062 190 A CA -0.871 51.130 52.037 -0.060 0.000 0.686 190 A CB 1.388 20.496 19.000 0.179 0.000 1.285 190 A HN 0.544 nan 8.150 nan 0.000 0.403 191 P HA -0.014 nan 4.420 nan 0.000 0.223 191 P C 0.571 177.788 177.300 -0.138 0.000 1.151 191 P CA 0.446 63.332 63.100 -0.357 0.000 0.787 191 P CB -0.050 31.401 31.700 -0.416 0.000 0.788 192 L N 0.681 121.840 121.223 -0.107 0.000 2.530 192 L HA 0.354 4.694 4.340 -0.000 0.000 0.273 192 L C 1.322 178.186 176.870 -0.010 0.000 1.141 192 L CA 1.284 56.107 54.840 -0.028 0.000 0.905 192 L CB -0.942 41.132 42.059 0.025 0.000 1.202 192 L HN 0.354 nan 8.230 nan 0.000 0.473 193 G N 2.985 111.781 108.800 -0.007 0.000 2.217 193 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.246 193 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.246 193 G C 0.356 175.257 174.900 0.001 0.000 0.990 193 G CA 0.084 45.185 45.100 0.001 0.000 0.627 193 G HN 1.181 nan 8.290 nan 0.000 0.522 194 A N 0.324 123.144 122.820 0.000 0.000 2.304 194 A HA 0.841 5.161 4.320 -0.000 0.000 0.301 194 A C 0.703 178.296 177.584 0.015 0.000 1.132 194 A CA 0.883 52.929 52.037 0.016 0.000 0.819 194 A CB 0.867 19.890 19.000 0.037 0.000 1.094 194 A HN 1.855 nan 8.150 nan 0.000 0.492 195 S N 1.689 117.401 115.700 0.019 0.000 2.722 195 S HA 0.581 5.051 4.470 -0.000 0.000 0.292 195 S C -2.187 172.430 174.600 0.030 0.000 1.135 195 S CA -1.259 56.951 58.200 0.017 0.000 1.003 195 S CB 1.070 64.277 63.200 0.012 0.000 1.067 195 S HN 0.351 nan 8.310 nan 0.000 0.546 196 P HA -0.101 nan 4.420 nan 0.000 0.216 196 P C 0.524 177.840 177.300 0.027 0.000 1.153 196 P CA 1.349 64.466 63.100 0.028 0.000 0.858 196 P CB -0.098 31.614 31.700 0.021 0.000 0.789 197 D N -1.051 119.362 120.400 0.022 0.000 2.178 197 D HA -0.135 4.505 4.640 -0.000 0.000 0.201 197 D C 1.496 177.810 176.300 0.023 0.000 0.980 197 D CA 1.002 55.014 54.000 0.020 0.000 0.842 197 D CB -0.734 40.077 40.800 0.017 0.000 0.948 197 D HN 0.171 nan 8.370 nan 0.000 0.472 198 D N 0.050 120.467 120.400 0.027 0.000 2.144 198 D HA -0.072 4.568 4.640 -0.000 0.000 0.200 198 D C 2.269 178.594 176.300 0.042 0.000 0.978 198 D CA 0.359 54.378 54.000 0.032 0.000 0.833 198 D CB -0.190 40.630 40.800 0.034 0.000 0.961 198 D HN 0.263 nan 8.370 nan 0.000 0.470 199 L N 0.408 121.662 121.223 0.051 0.000 2.141 199 L HA -0.077 4.263 4.340 -0.000 0.000 0.209 199 L C 2.434 179.323 176.870 0.032 0.000 1.094 199 L CA 0.840 55.714 54.840 0.055 0.000 0.763 199 L CB -0.303 41.794 42.059 0.063 0.000 0.908 199 L HN -0.044 nan 8.230 nan 0.000 0.437 200 R N 1.108 121.623 120.500 0.025 0.000 2.152 200 R HA -0.140 4.200 4.340 -0.000 0.000 0.232 200 R C 1.703 178.014 176.300 0.017 0.000 1.117 200 R CA 1.138 57.249 56.100 0.018 0.000 0.981 200 R CB -0.163 30.146 30.300 0.016 0.000 0.870 200 R HN 0.463 nan 8.270 nan 0.000 0.451 201 K N 0.548 120.960 120.400 0.020 0.000 2.437 201 K HA 0.126 4.446 4.320 -0.000 0.000 0.205 201 K C 1.268 177.879 176.600 0.019 0.000 1.026 201 K CA 0.030 56.328 56.287 0.018 0.000 1.153 201 K CB 0.268 32.779 32.500 0.018 0.000 0.863 201 K HN 0.083 nan 8.250 nan 0.000 0.502 202 L N 0.813 122.049 121.223 0.020 0.000 2.201 202 L HA -0.047 4.293 4.340 -0.000 0.000 0.212 202 L C 2.310 179.186 176.870 0.010 0.000 1.105 202 L CA 1.414 56.266 54.840 0.020 0.000 0.775 202 L CB -0.341 41.731 42.059 0.023 0.000 0.913 202 L HN 0.561 nan 8.230 nan 0.000 0.440 203 G N -0.456 108.346 108.800 0.004 0.000 2.598 203 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.215 203 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.215 203 G C 1.383 176.281 174.900 -0.002 0.000 1.131 203 G CA 0.326 45.422 45.100 -0.006 0.000 0.785 203 G HN 0.600 nan 8.290 nan 0.000 0.539 204 Q N -0.097 119.709 119.800 0.010 0.000 2.451 204 Q HA 0.470 4.810 4.340 -0.000 0.000 0.206 204 Q C 1.203 177.238 176.000 0.059 0.000 0.947 204 Q CA 0.305 56.120 55.803 0.019 0.000 0.937 204 Q CB 0.021 28.774 28.738 0.026 0.000 1.025 204 Q HN 0.252 nan 8.270 nan 0.000 0.511 205 A N 0.917 123.772 122.820 0.059 0.000 2.386 205 A HA 0.153 4.473 4.320 -0.000 0.000 0.248 205 A C -0.255 177.427 177.584 0.165 0.000 1.082 205 A CA -0.311 51.790 52.037 0.106 0.000 0.789 205 A CB 0.290 19.294 19.000 0.006 0.000 1.025 205 A HN 0.369 nan 8.150 nan 0.000 0.490 206 H N 0.111 119.213 119.070 0.054 0.000 2.415 206 H HA 0.247 4.803 4.556 -0.000 0.000 0.297 206 H C 0.191 175.681 175.328 0.270 0.000 1.048 206 H CA 1.953 58.097 56.048 0.161 0.000 1.365 206 H CB -0.080 29.823 29.762 0.236 0.000 1.421 206 H HN 0.671 nan 8.280 nan 0.000 0.533 207 F N -2.502 117.542 119.950 0.157 0.000 2.923 207 F HA 0.535 5.062 4.527 0.000 0.000 0.323 207 F C -1.504 174.366 175.800 0.117 0.000 1.189 207 F CA -1.447 56.621 58.000 0.114 0.000 0.930 207 F CB 1.410 40.462 39.000 0.086 0.000 1.414 207 F HN -0.346 nan 8.300 nan 0.000 0.496 208 N N 0.707 119.497 118.700 0.151 0.000 2.258 208 N HA 0.455 5.195 4.740 -0.000 0.000 0.299 208 N C -1.639 173.996 175.510 0.208 0.000 1.047 208 N CA -0.543 52.536 53.050 0.047 0.000 0.814 208 N CB 2.815 41.392 38.487 0.149 0.000 1.413 208 N HN 0.509 nan 8.380 nan 0.000 0.478 209 V N 2.662 122.623 119.914 0.078 0.000 2.353 209 V HA 0.176 4.296 4.120 -0.000 0.000 0.264 209 V C 0.716 176.895 176.094 0.141 0.000 1.049 209 V CA -0.546 61.888 62.300 0.224 0.000 0.896 209 V CB 0.788 32.734 31.823 0.206 0.000 1.025 209 V HN 0.475 nan 8.190 nan 0.000 0.475 210 L N 6.588 127.936 121.223 0.208 0.000 2.385 210 L HA 0.237 4.577 4.340 -0.000 0.000 0.285 210 L C 1.205 178.053 176.870 -0.036 0.000 1.125 210 L CA 0.045 54.963 54.840 0.130 0.000 0.890 210 L CB 0.763 42.989 42.059 0.278 0.000 1.251 210 L HN 0.762 nan 8.230 nan 0.000 0.445 211 M N 4.147 123.631 119.600 -0.192 0.000 2.123 211 M HA -0.096 4.384 4.480 -0.000 0.000 0.263 211 M C -0.436 175.369 176.300 -0.825 0.000 1.069 211 M CA 1.737 56.680 55.300 -0.595 0.000 1.133 211 M CB 0.048 32.212 32.600 -0.728 0.000 1.356 211 M HN 0.421 nan 8.290 nan 0.000 0.415 212 Y N -1.801 118.465 120.300 -0.056 0.000 2.373 212 Y HA 0.292 4.842 4.550 0.000 0.000 0.327 212 Y C -2.024 173.899 175.900 0.039 0.000 1.036 212 Y CA -2.188 55.902 58.100 -0.016 0.000 1.265 212 Y CB 0.340 38.795 38.460 -0.008 0.000 1.108 212 Y HN -0.045 nan 8.280 nan 0.000 0.471 213 P HA -0.259 nan 4.420 nan 0.000 0.217 213 P C 1.283 178.673 177.300 0.150 0.000 1.151 213 P CA 1.913 65.097 63.100 0.139 0.000 0.849 213 P CB 0.413 32.183 31.700 0.117 0.000 0.787 214 E N -0.871 119.432 120.200 0.172 0.000 2.204 214 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 214 E C 1.268 177.963 176.600 0.158 0.000 0.989 214 E CA 1.924 58.417 56.400 0.155 0.000 0.824 214 E CB -1.437 28.349 29.700 0.143 0.000 0.756 214 E HN 0.375 nan 8.360 nan 0.000 0.477 215 T N -3.998 110.666 114.554 0.183 0.000 3.040 215 T HA 0.419 4.769 4.350 -0.000 0.000 0.266 215 T C 1.426 176.245 174.700 0.199 0.000 1.005 215 T CA 0.167 62.364 62.100 0.161 0.000 0.906 215 T CB 0.709 69.662 68.868 0.141 0.000 1.082 215 T HN 0.206 nan 8.240 nan 0.000 0.531 216 G N 0.747 109.670 108.800 0.205 0.000 3.215 216 G HA2 0.206 4.166 3.960 -0.000 0.000 0.236 216 G HA3 0.206 4.166 3.960 -0.000 0.000 0.236 216 G C 1.026 175.989 174.900 0.104 0.000 1.029 216 G CA 0.225 45.474 45.100 0.248 0.000 0.909 216 G HN 0.384 nan 8.290 nan 0.000 0.543 217 E N 1.573 121.813 120.200 0.066 0.000 2.070 217 E HA -0.142 4.208 4.350 -0.000 0.000 0.197 217 E C 2.437 178.981 176.600 -0.093 0.000 1.004 217 E CA 2.082 58.473 56.400 -0.016 0.000 0.805 217 E CB -0.203 29.538 29.700 0.067 0.000 0.744 217 E HN 0.268 nan 8.360 nan 0.000 0.451 218 S N -0.211 115.471 115.700 -0.030 0.000 2.383 218 S HA -0.044 4.426 4.470 -0.000 0.000 0.227 218 S C 1.990 176.522 174.600 -0.113 0.000 1.026 218 S CA 0.833 59.003 58.200 -0.051 0.000 0.981 218 S CB -0.291 62.892 63.200 -0.028 0.000 0.818 218 S HN 0.502 nan 8.310 nan 0.000 0.472 219 A N 1.451 124.171 122.820 -0.167 0.000 1.968 219 A HA 0.257 4.577 4.320 -0.000 0.000 0.217 219 A C 2.293 179.742 177.584 -0.225 0.000 1.169 219 A CA 1.398 53.270 52.037 -0.275 0.000 0.638 219 A CB -0.849 17.756 19.000 -0.659 0.000 0.812 219 A HN 0.486 nan 8.150 nan 0.000 0.446 220 A N 0.084 122.715 122.820 -0.316 0.000 1.898 220 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 220 A C 2.255 179.458 177.584 -0.635 0.000 1.181 220 A CA 1.380 53.052 52.037 -0.609 0.000 0.620 220 A CB -0.413 17.903 19.000 -1.140 0.000 0.819 220 A HN 0.537 nan 8.150 nan 0.000 0.442 221 R N -1.686 118.547 120.500 -0.445 0.000 2.075 221 R HA -0.120 4.220 4.340 -0.000 0.000 0.232 221 R C 2.255 178.547 176.300 -0.013 0.000 1.126 221 R CA 1.525 57.556 56.100 -0.115 0.000 0.963 221 R CB -0.560 29.736 30.300 -0.006 0.000 0.858 221 R HN 0.796 nan 8.270 nan 0.000 0.435 222 H N 1.177 120.179 119.070 -0.113 0.000 2.353 222 H HA -0.024 4.532 4.556 -0.000 0.000 0.300 222 H C 1.876 177.166 175.328 -0.063 0.000 1.090 222 H CA 1.491 57.490 56.048 -0.082 0.000 1.327 222 H CB -0.196 29.496 29.762 -0.115 0.000 1.383 222 H HN 0.041 nan 8.280 nan 0.000 0.508 223 L N 0.094 121.205 121.223 -0.186 0.000 2.275 223 L HA -0.096 4.244 4.340 -0.000 0.000 0.215 223 L C 2.539 179.348 176.870 -0.102 0.000 1.119 223 L CA 1.382 56.111 54.840 -0.186 0.000 0.790 223 L CB -0.322 41.686 42.059 -0.085 0.000 0.919 223 L HN 0.480 nan 8.230 nan 0.000 0.443 224 E N 0.331 120.517 120.200 -0.023 0.000 2.107 224 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 224 E C 2.291 178.891 176.600 0.000 0.000 0.982 224 E CA 0.803 57.247 56.400 0.074 0.000 0.809 224 E CB 0.231 30.071 29.700 0.234 0.000 0.756 224 E HN 0.424 nan 8.360 nan 0.000 0.459 225 R N 0.000 120.465 120.500 -0.058 0.000 2.055 225 R HA 0.028 4.368 4.340 -0.000 0.000 0.226 225 R C 2.393 178.613 176.300 -0.134 0.000 1.135 225 R CA 1.145 57.201 56.100 -0.072 0.000 0.959 225 R CB -0.230 30.039 30.300 -0.052 0.000 0.854 225 R HN 0.088 nan 8.270 nan 0.000 0.431 226 A N 0.126 122.770 122.820 -0.292 0.000 1.897 226 A HA -0.099 4.221 4.320 -0.000 0.000 0.215 226 A C 1.796 179.287 177.584 -0.156 0.000 1.181 226 A CA 1.087 52.955 52.037 -0.281 0.000 0.620 226 A CB -0.185 18.479 19.000 -0.560 0.000 0.821 226 A HN 0.455 nan 8.150 nan 0.000 0.443 227 C N -0.809 118.407 119.300 -0.141 0.000 3.104 227 C HA 0.313 4.773 4.460 -0.000 0.000 0.284 227 C C 0.206 175.174 174.990 -0.038 0.000 1.326 227 C CA -0.550 58.424 59.018 -0.074 0.000 1.725 227 C CB -0.421 27.282 27.740 -0.063 0.000 2.156 227 C HN 0.566 nan 8.230 nan 0.000 0.638 228 K N 1.078 121.458 120.400 -0.032 0.000 3.071 228 K HA -0.229 4.091 4.320 -0.000 0.000 0.262 228 K C -0.469 176.150 176.600 0.032 0.000 0.977 228 K CA 0.951 57.237 56.287 -0.002 0.000 0.721 228 K CB -1.819 30.674 32.500 -0.012 0.000 1.293 228 K HN 0.709 nan 8.250 nan 0.000 0.475 229 Q N 0.508 120.344 119.800 0.061 0.000 2.331 229 Q HA 0.280 4.620 4.340 -0.000 0.000 0.257 229 Q C -2.322 173.797 176.000 0.199 0.000 0.957 229 Q CA -2.028 53.851 55.803 0.126 0.000 0.923 229 Q CB 1.264 30.073 28.738 0.117 0.000 1.212 229 Q HN -0.019 nan 8.270 nan 0.000 0.443 230 P HA -0.030 nan 4.420 nan 0.000 0.269 230 P C -1.155 176.342 177.300 0.329 0.000 1.209 230 P CA 0.107 63.308 63.100 0.168 0.000 0.776 230 P CB 0.318 32.052 31.700 0.058 0.000 0.876 231 F N -1.540 118.488 119.950 0.130 0.000 2.563 231 F HA 0.625 5.152 4.527 0.000 0.000 0.316 231 F C -0.003 175.883 175.800 0.144 0.000 1.076 231 F CA -1.202 56.898 58.000 0.168 0.000 0.921 231 F CB 0.583 39.656 39.000 0.122 0.000 1.209 231 F HN 0.191 nan 8.300 nan 0.000 0.462 232 T N 0.162 114.882 114.554 0.276 0.000 2.916 232 T HA 0.223 4.573 4.350 -0.000 0.000 0.303 232 T C 0.499 175.273 174.700 0.124 0.000 1.025 232 T CA -0.769 61.428 62.100 0.162 0.000 1.142 232 T CB 1.015 70.086 68.868 0.338 0.000 0.947 232 T HN 0.708 nan 8.240 nan 0.000 0.544 233 K N 1.784 122.193 120.400 0.014 0.000 2.361 233 K HA 0.319 4.639 4.320 -0.000 0.000 0.194 233 K C 0.479 177.117 176.600 0.063 0.000 1.032 233 K CA 0.185 56.482 56.287 0.017 0.000 1.048 233 K CB 0.292 32.751 32.500 -0.068 0.000 0.842 233 K HN 0.693 nan 8.250 nan 0.000 0.526 234 I N 1.887 122.518 120.570 0.102 0.000 2.336 234 I HA 0.134 4.304 4.170 -0.000 0.000 0.292 234 I C -0.265 175.899 176.117 0.079 0.000 0.991 234 I CA -0.960 60.400 61.300 0.101 0.000 1.227 234 I CB 1.856 39.931 38.000 0.124 0.000 1.366 234 I HN -0.374 nan 8.210 nan 0.000 0.466 235 V N 8.685 128.577 119.914 -0.037 0.000 2.385 235 V HA 0.195 4.315 4.120 -0.000 0.000 0.269 235 V C -1.766 174.192 176.094 -0.225 0.000 1.043 235 V CA -1.381 60.809 62.300 -0.185 0.000 0.906 235 V CB 0.943 32.651 31.823 -0.190 0.000 0.995 235 V HN 0.610 nan 8.190 nan 0.000 0.467 236 P HA 0.232 nan 4.420 nan 0.000 0.231 236 P C -0.411 176.734 177.300 -0.258 0.000 1.756 236 P CA 0.308 63.184 63.100 -0.372 0.000 0.990 236 P CB -0.238 31.010 31.700 -0.754 0.000 1.973 237 I N 0.917 121.392 120.570 -0.159 0.000 2.355 237 I HA 0.616 4.786 4.170 -0.000 0.000 0.288 237 I C 0.674 176.772 176.117 -0.032 0.000 0.999 237 I CA -0.118 61.126 61.300 -0.093 0.000 1.163 237 I CB 1.490 39.445 38.000 -0.074 0.000 1.316 237 I HN 0.268 nan 8.210 nan 0.000 0.454 238 G N 3.553 112.338 108.800 -0.024 0.000 2.587 238 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.686 238 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.686 238 G C 0.054 174.985 174.900 0.051 0.000 1.236 238 G CA -0.620 44.486 45.100 0.009 0.000 0.820 238 G HN 0.327 nan 8.290 nan 0.000 0.645 239 V N 1.652 121.621 119.914 0.092 0.000 2.307 239 V HA 0.047 4.167 4.120 -0.000 0.000 0.245 239 V C 3.193 179.383 176.094 0.161 0.000 1.045 239 V CA 3.254 65.665 62.300 0.186 0.000 1.024 239 V CB -1.209 30.699 31.823 0.142 0.000 0.651 239 V HN 1.549 nan 8.190 nan 0.000 0.449 240 G N -0.066 108.797 108.800 0.104 0.000 2.459 240 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 240 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 240 G C 1.778 176.728 174.900 0.083 0.000 1.183 240 G CA 1.224 46.377 45.100 0.088 0.000 0.776 240 G HN 0.615 nan 8.290 nan 0.000 0.552 241 A N -0.034 122.827 122.820 0.068 0.000 1.933 241 A HA -0.012 4.308 4.320 -0.000 0.000 0.218 241 A C 2.520 180.146 177.584 0.071 0.000 1.175 241 A CA 2.461 54.532 52.037 0.056 0.000 0.628 241 A CB -0.895 18.120 19.000 0.026 0.000 0.814 241 A HN 0.319 nan 8.150 nan 0.000 0.444 242 T N -0.369 114.212 114.554 0.045 0.000 2.746 242 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 242 T C 2.062 176.833 174.700 0.118 0.000 1.039 242 T CA 1.429 63.544 62.100 0.024 0.000 1.142 242 T CB -0.217 68.566 68.868 -0.142 0.000 0.866 242 T HN 0.505 nan 8.240 nan 0.000 0.444 243 R N 1.000 121.577 120.500 0.128 0.000 2.075 243 R HA -0.070 4.270 4.340 -0.000 0.000 0.232 243 R C 2.155 178.502 176.300 0.078 0.000 1.126 243 R CA 1.452 57.624 56.100 0.121 0.000 0.963 243 R CB -0.379 29.999 30.300 0.130 0.000 0.858 243 R HN 0.387 nan 8.270 nan 0.000 0.435 244 D N 0.521 120.970 120.400 0.081 0.000 2.117 244 D HA -0.177 4.463 4.640 -0.000 0.000 0.197 244 D C 1.595 177.931 176.300 0.059 0.000 0.987 244 D CA 0.941 54.974 54.000 0.054 0.000 0.829 244 D CB -0.374 40.459 40.800 0.055 0.000 0.961 244 D HN 0.103 nan 8.370 nan 0.000 0.460 245 F N 1.581 121.508 119.950 -0.039 0.000 2.095 245 F HA -0.176 4.351 4.527 0.000 0.000 0.298 245 F C 2.056 177.827 175.800 -0.048 0.000 1.104 245 F CA 1.308 59.280 58.000 -0.047 0.000 1.232 245 F CB -0.408 38.556 39.000 -0.061 0.000 0.987 245 F HN -0.115 nan 8.300 nan 0.000 0.475 246 L N 0.018 121.119 121.223 -0.203 0.000 2.093 246 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 246 L C 2.826 179.552 176.870 -0.240 0.000 1.085 246 L CA 1.044 55.704 54.840 -0.300 0.000 0.755 246 L CB -1.252 40.758 42.059 -0.081 0.000 0.904 246 L HN 0.282 nan 8.230 nan 0.000 0.435 247 A N -0.312 122.423 122.820 -0.141 0.000 1.933 247 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 247 A C 2.284 179.767 177.584 -0.169 0.000 1.175 247 A CA 1.704 53.669 52.037 -0.120 0.000 0.628 247 A CB -0.436 18.526 19.000 -0.064 0.000 0.814 247 A HN 0.452 nan 8.150 nan 0.000 0.444 248 E N -0.183 119.899 120.200 -0.197 0.000 2.051 248 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 248 E C 1.933 178.333 176.600 -0.333 0.000 0.991 248 E CA 1.497 57.765 56.400 -0.220 0.000 0.799 248 E CB -0.121 29.478 29.700 -0.168 0.000 0.748 248 E HN 0.328 nan 8.360 nan 0.000 0.449 249 V N 0.690 120.317 119.914 -0.479 0.000 2.332 249 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 249 V C 2.492 178.314 176.094 -0.453 0.000 1.055 249 V CA 1.915 63.865 62.300 -0.584 0.000 1.038 249 V CB -0.630 30.828 31.823 -0.609 0.000 0.651 249 V HN 0.303 nan 8.190 nan 0.000 0.450 250 S N -0.607 114.906 115.700 -0.311 0.000 2.370 250 S HA -0.298 4.172 4.470 -0.000 0.000 0.226 250 S C 2.139 176.620 174.600 -0.198 0.000 1.033 250 S CA 2.253 60.325 58.200 -0.213 0.000 1.011 250 S CB -0.264 62.846 63.200 -0.151 0.000 0.852 250 S HN 0.632 nan 8.310 nan 0.000 0.457 251 K N 0.236 120.514 120.400 -0.202 0.000 2.057 251 K HA 0.043 4.363 4.320 -0.000 0.000 0.206 251 K C 2.042 178.526 176.600 -0.192 0.000 1.050 251 K CA 1.430 57.617 56.287 -0.166 0.000 0.935 251 K CB -0.266 32.147 32.500 -0.145 0.000 0.715 251 K HN 0.458 nan 8.250 nan 0.000 0.439 252 I N 0.876 121.275 120.570 -0.286 0.000 2.286 252 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 252 I C 2.238 178.192 176.117 -0.272 0.000 1.115 252 I CA 1.848 62.952 61.300 -0.328 0.000 1.392 252 I CB -0.268 37.386 38.000 -0.578 0.000 1.065 252 I HN 0.410 nan 8.210 nan 0.000 0.418 253 T N -3.499 110.880 114.554 -0.291 0.000 3.000 253 T HA 0.322 4.672 4.350 -0.000 0.000 0.248 253 T C 1.590 176.232 174.700 -0.097 0.000 1.034 253 T CA 0.492 62.487 62.100 -0.174 0.000 1.060 253 T CB 0.774 69.525 68.868 -0.195 0.000 0.983 253 T HN 0.449 nan 8.240 nan 0.000 0.482 254 G N 1.497 110.230 108.800 -0.111 0.000 2.159 254 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.256 254 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.256 254 G C -0.109 174.752 174.900 -0.064 0.000 0.977 254 G CA 0.194 45.249 45.100 -0.074 0.000 0.652 254 G HN 0.636 nan 8.290 nan 0.000 0.531 255 L N 2.132 123.308 121.223 -0.079 0.000 2.350 255 L HA 0.453 4.793 4.340 -0.000 0.000 0.275 255 L C -1.340 175.491 176.870 -0.065 0.000 1.099 255 L CA -2.229 52.574 54.840 -0.062 0.000 0.808 255 L CB 1.047 43.070 42.059 -0.060 0.000 1.149 255 L HN -0.053 nan 8.230 nan 0.000 0.442 256 P HA -0.031 nan 4.420 nan 0.000 0.269 256 P C -0.480 176.795 177.300 -0.041 0.000 1.209 256 P CA -0.168 62.908 63.100 -0.040 0.000 0.776 256 P CB 1.190 32.875 31.700 -0.025 0.000 0.876 257 V N 4.221 124.111 119.914 -0.040 0.000 2.479 257 V HA 0.123 4.243 4.120 -0.000 0.000 0.281 257 V C -0.448 175.646 176.094 0.000 0.000 1.031 257 V CA 0.124 62.406 62.300 -0.029 0.000 1.038 257 V CB 0.128 31.933 31.823 -0.030 0.000 0.981 257 V HN 0.213 nan 8.190 nan 0.000 0.478 258 V N 6.337 126.258 119.914 0.011 0.000 2.495 258 V HA 0.689 4.809 4.120 -0.000 0.000 0.298 258 V C 0.212 176.346 176.094 0.066 0.000 1.031 258 V CA -0.018 62.301 62.300 0.031 0.000 0.871 258 V CB 2.116 33.952 31.823 0.021 0.000 0.988 258 V HN 1.074 nan 8.190 nan 0.000 0.432 259 T N -0.515 114.098 114.554 0.098 0.000 2.893 259 T HA 0.559 4.909 4.350 -0.000 0.000 0.291 259 T C -1.125 173.662 174.700 0.146 0.000 1.028 259 T CA -0.709 61.500 62.100 0.182 0.000 0.995 259 T CB 2.141 71.193 68.868 0.307 0.000 1.051 259 T HN 0.550 nan 8.240 nan 0.000 0.470 260 D N 0.995 121.507 120.400 0.187 0.000 2.427 260 D HA 0.258 4.898 4.640 -0.000 0.000 0.226 260 D C 0.127 176.504 176.300 0.128 0.000 1.076 260 D CA -0.458 53.616 54.000 0.123 0.000 0.849 260 D CB 1.207 42.066 40.800 0.099 0.000 1.052 260 D HN 0.706 nan 8.370 nan 0.000 0.515 261 E N 1.156 121.353 120.200 -0.006 0.000 2.499 261 E HA 0.009 4.359 4.350 -0.000 0.000 0.199 261 E C 1.480 178.006 176.600 -0.124 0.000 1.016 261 E CA -0.039 56.253 56.400 -0.181 0.000 0.933 261 E CB 0.480 30.003 29.700 -0.295 0.000 1.050 261 E HN 0.444 nan 8.360 nan 0.000 0.462 262 S N -0.151 115.521 115.700 -0.047 0.000 2.442 262 S HA -0.142 4.328 4.470 -0.000 0.000 0.236 262 S C 1.893 176.471 174.600 -0.036 0.000 1.007 262 S CA 1.397 59.575 58.200 -0.036 0.000 0.965 262 S CB -0.371 62.821 63.200 -0.013 0.000 0.773 262 S HN 0.257 nan 8.310 nan 0.000 0.504 263 T N -1.436 113.098 114.554 -0.034 0.000 3.182 263 T HA 0.408 4.758 4.350 -0.000 0.000 0.277 263 T C 0.182 174.837 174.700 -0.076 0.000 1.013 263 T CA -0.557 61.521 62.100 -0.037 0.000 0.900 263 T CB -0.253 68.612 68.868 -0.005 0.000 1.098 263 T HN 0.324 nan 8.240 nan 0.000 0.543 264 L N 2.444 123.584 121.223 -0.139 0.000 2.407 264 L HA 0.406 4.746 4.340 -0.000 0.000 0.282 264 L C 0.932 177.711 176.870 -0.153 0.000 1.110 264 L CA -0.118 54.594 54.840 -0.213 0.000 0.863 264 L CB 0.391 42.160 42.059 -0.484 0.000 1.207 264 L HN 0.292 nan 8.230 nan 0.000 0.454 265 R N 1.493 121.884 120.500 -0.183 0.000 2.394 265 R HA -0.004 4.336 4.340 -0.000 0.000 0.220 265 R C 1.652 177.842 176.300 -0.182 0.000 0.887 265 R CA -0.156 55.830 56.100 -0.190 0.000 1.034 265 R CB 0.322 30.289 30.300 -0.555 0.000 1.179 265 R HN 0.673 nan 8.270 nan 0.000 0.561 266 Q N 1.881 121.526 119.800 -0.260 0.000 2.077 266 Q HA -0.125 4.215 4.340 -0.000 0.000 0.206 266 Q C -1.029 174.850 176.000 -0.202 0.000 0.989 266 Q CA 1.821 57.442 55.803 -0.303 0.000 0.853 266 Q CB -0.689 27.943 28.738 -0.176 0.000 0.907 266 Q HN 0.143 nan 8.270 nan 0.000 0.418 267 P HA -0.187 nan 4.420 nan 0.000 0.215 267 P C 1.076 178.425 177.300 0.082 0.000 1.153 267 P CA 1.329 64.429 63.100 -0.000 0.000 0.853 267 P CB -0.725 30.987 31.700 0.020 0.000 0.788 268 W N -0.991 120.307 121.300 -0.004 0.000 2.409 268 W HA -0.121 4.539 4.660 -0.000 0.000 0.299 268 W C 1.782 178.316 176.519 0.026 0.000 1.203 268 W CA 0.625 57.993 57.345 0.038 0.000 1.298 268 W CB -0.826 28.692 29.460 0.097 0.000 1.127 268 W HN -0.000 nan 8.180 nan 0.000 0.528 269 W N 0.457 121.457 121.300 -0.500 0.000 2.321 269 W HA -0.263 4.397 4.660 -0.000 0.000 0.306 269 W C 2.785 178.873 176.519 -0.718 0.000 1.217 269 W CA 1.691 58.594 57.345 -0.736 0.000 1.257 269 W CB -1.035 27.828 29.460 -0.994 0.000 1.145 269 W HN -0.103 nan 8.180 nan 0.000 0.509 270 S N -0.314 115.117 115.700 -0.448 0.000 2.436 270 S HA 0.004 4.474 4.470 -0.000 0.000 0.228 270 S C 1.767 176.288 174.600 -0.132 0.000 1.014 270 S CA 1.144 59.256 58.200 -0.147 0.000 0.950 270 S CB -0.193 62.988 63.200 -0.031 0.000 0.784 270 S HN 0.149 nan 8.310 nan 0.000 0.504 271 A N 1.127 123.820 122.820 -0.212 0.000 2.072 271 A HA 0.244 4.564 4.320 -0.000 0.000 0.216 271 A C 1.286 178.637 177.584 -0.388 0.000 1.156 271 A CA 0.638 52.566 52.037 -0.181 0.000 0.701 271 A CB -0.647 18.354 19.000 0.000 0.000 0.816 271 A HN 0.635 nan 8.150 nan 0.000 0.458 272 S N 0.022 115.253 115.700 -0.782 0.000 2.573 272 S HA 0.209 4.679 4.470 -0.000 0.000 0.277 272 S C 1.234 175.618 174.600 -0.360 0.000 1.346 272 S CA -0.064 57.620 58.200 -0.860 0.000 1.034 272 S CB 1.024 63.524 63.200 -1.167 0.000 0.879 272 S HN 1.183 nan 8.310 nan 0.000 0.528 273 V N -1.011 118.759 119.914 -0.240 0.000 2.913 273 V HA -0.113 4.007 4.120 -0.000 0.000 0.260 273 V C 1.388 177.463 176.094 -0.032 0.000 1.098 273 V CA 1.860 64.106 62.300 -0.089 0.000 1.121 273 V CB -1.427 30.367 31.823 -0.048 0.000 0.714 273 V HN 0.803 nan 8.190 nan 0.000 0.487 274 D N 1.393 121.745 120.400 -0.080 0.000 2.190 274 D HA -0.142 4.498 4.640 -0.000 0.000 0.200 274 D C 2.104 178.529 176.300 0.208 0.000 0.992 274 D CA 1.928 55.933 54.000 0.008 0.000 0.854 274 D CB -0.285 40.477 40.800 -0.063 0.000 0.936 274 D HN 0.563 nan 8.370 nan 0.000 0.462 275 S N -0.965 114.829 115.700 0.157 0.000 2.575 275 S HA -0.029 4.441 4.470 -0.000 0.000 0.215 275 S C 1.932 176.627 174.600 0.158 0.000 0.966 275 S CA 0.588 58.925 58.200 0.228 0.000 0.911 275 S CB 0.012 63.316 63.200 0.172 0.000 0.780 275 S HN 0.499 nan 8.310 nan 0.000 0.514 276 T N 0.387 115.045 114.554 0.174 0.000 2.962 276 T HA -0.182 4.168 4.350 -0.000 0.000 0.270 276 T C 1.738 176.540 174.700 0.170 0.000 1.088 276 T CA 1.007 63.184 62.100 0.128 0.000 1.127 276 T CB -0.773 68.155 68.868 0.100 0.000 0.883 276 T HN 0.682 nan 8.240 nan 0.000 0.493 277 Y N 0.970 121.323 120.300 0.087 0.000 2.497 277 Y HA 0.294 4.844 4.550 -0.000 0.000 0.292 277 Y C 1.772 177.744 175.900 0.119 0.000 1.137 277 Y CA 0.155 58.312 58.100 0.095 0.000 1.285 277 Y CB -0.660 37.855 38.460 0.092 0.000 0.991 277 Y HN 0.180 nan 8.280 nan 0.000 0.556 278 L N 0.636 121.611 121.223 -0.413 0.000 2.552 278 L HA 0.028 4.368 4.340 -0.000 0.000 0.227 278 L C 0.545 177.447 176.870 0.055 0.000 1.146 278 L CA 0.127 54.821 54.840 -0.244 0.000 0.858 278 L CB -0.590 41.340 42.059 -0.216 0.000 0.969 278 L HN 0.122 nan 8.230 nan 0.000 0.451 279 T N 0.863 115.438 114.554 0.035 0.000 2.817 279 T HA 0.280 4.630 4.350 -0.000 0.000 0.295 279 T C 1.206 175.965 174.700 0.098 0.000 0.958 279 T CA 0.730 62.874 62.100 0.074 0.000 1.157 279 T CB 0.822 69.725 68.868 0.059 0.000 0.898 279 T HN 0.548 nan 8.240 nan 0.000 0.536 280 G N 3.242 112.122 108.800 0.132 0.000 2.162 280 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.260 280 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.260 280 G C 0.176 175.127 174.900 0.085 0.000 0.976 280 G CA -0.196 44.968 45.100 0.106 0.000 0.655 280 G HN 0.676 nan 8.290 nan 0.000 0.533 281 K N 0.747 121.213 120.400 0.110 0.000 2.447 281 K HA 0.209 4.529 4.320 -0.000 0.000 0.281 281 K C 0.775 177.301 176.600 -0.124 0.000 1.031 281 K CA -0.026 56.237 56.287 -0.040 0.000 1.019 281 K CB 0.390 32.803 32.500 -0.145 0.000 0.918 281 K HN 0.317 nan 8.250 nan 0.000 0.476 282 R N 1.862 122.287 120.500 -0.126 0.000 2.248 282 R HA 0.150 4.490 4.340 -0.000 0.000 0.328 282 R C -0.399 175.795 176.300 -0.176 0.000 1.067 282 R CA -0.324 55.716 56.100 -0.100 0.000 0.924 282 R CB 0.949 31.220 30.300 -0.048 0.000 1.013 282 R HN 0.236 nan 8.270 nan 0.000 0.454 283 V N 5.735 125.550 119.914 -0.165 0.000 2.448 283 V HA 0.392 4.512 4.120 -0.000 0.000 0.295 283 V C -1.190 174.856 176.094 -0.081 0.000 1.025 283 V CA -0.814 61.362 62.300 -0.206 0.000 0.859 283 V CB 1.276 32.896 31.823 -0.338 0.000 0.988 283 V HN 0.624 nan 8.190 nan 0.000 0.431 284 F N 7.310 127.154 119.950 -0.176 0.000 2.408 284 F HA 0.693 5.220 4.527 0.000 0.000 0.344 284 F C -0.137 175.591 175.800 -0.119 0.000 1.112 284 F CA -0.455 57.473 58.000 -0.121 0.000 1.096 284 F CB 1.087 40.027 39.000 -0.100 0.000 1.129 284 F HN 0.381 nan 8.300 nan 0.000 0.486 285 I N 7.245 127.563 120.570 -0.420 0.000 2.436 285 I HA 0.392 4.562 4.170 -0.000 0.000 0.289 285 I C -1.205 174.842 176.117 -0.117 0.000 1.010 285 I CA -0.646 60.520 61.300 -0.223 0.000 1.098 285 I CB 1.741 39.584 38.000 -0.260 0.000 1.266 285 I HN 0.533 nan 8.210 nan 0.000 0.434 286 F N 3.932 123.826 119.950 -0.092 0.000 2.643 286 F HA 0.876 5.403 4.527 -0.000 0.000 0.314 286 F C 0.250 176.045 175.800 -0.008 0.000 1.096 286 F CA 0.174 58.159 58.000 -0.026 0.000 0.953 286 F CB 2.327 41.416 39.000 0.150 0.000 1.345 286 F HN 0.620 nan 8.300 nan 0.000 0.468 287 G N 2.344 110.779 108.800 -0.609 0.000 2.291 287 G HA2 0.193 4.153 3.960 -0.000 0.000 0.249 287 G HA3 0.193 4.153 3.960 -0.000 0.000 0.249 287 G C -1.984 172.467 174.900 -0.749 0.000 1.340 287 G CA -0.403 44.531 45.100 -0.277 0.000 1.017 287 G HN 0.890 nan 8.290 nan 0.000 0.470 288 D N 0.383 120.464 120.400 -0.532 0.000 2.344 288 D HA 0.482 5.122 4.640 -0.000 0.000 0.244 288 D C 1.637 177.743 176.300 -0.323 0.000 1.134 288 D CA 0.735 54.357 54.000 -0.629 0.000 0.930 288 D CB 0.758 41.395 40.800 -0.271 0.000 1.175 288 D HN 0.971 nan 8.370 nan 0.000 0.437 289 G N 0.424 109.052 108.800 -0.287 0.000 2.476 289 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.218 289 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.218 289 G C 1.412 176.275 174.900 -0.063 0.000 1.164 289 G CA 1.412 46.415 45.100 -0.163 0.000 0.768 289 G HN 0.587 nan 8.290 nan 0.000 0.560 290 T N 0.257 114.807 114.554 -0.005 0.000 2.684 290 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 290 T C 2.120 176.787 174.700 -0.055 0.000 1.036 290 T CA 1.844 63.935 62.100 -0.015 0.000 1.148 290 T CB -0.337 68.537 68.868 0.010 0.000 0.863 290 T HN 0.513 nan 8.240 nan 0.000 0.436 291 H N -0.316 118.782 119.070 0.045 0.000 2.436 291 H HA 0.134 4.690 4.556 0.000 0.000 0.294 291 H C 2.227 177.580 175.328 0.041 0.000 1.048 291 H CA 0.695 56.794 56.048 0.086 0.000 1.353 291 H CB -0.218 29.617 29.762 0.121 0.000 1.414 291 H HN 0.118 nan 8.280 nan 0.000 0.536 292 V N 0.480 120.425 119.914 0.051 0.000 2.307 292 V HA -0.201 3.919 4.120 -0.000 0.000 0.245 292 V C 2.230 178.311 176.094 -0.022 0.000 1.045 292 V CA 1.615 63.892 62.300 -0.038 0.000 1.024 292 V CB -0.403 31.325 31.823 -0.159 0.000 0.651 292 V HN 0.377 nan 8.190 nan 0.000 0.449 293 I N 0.599 121.163 120.570 -0.009 0.000 2.163 293 I HA -0.270 3.900 4.170 -0.000 0.000 0.243 293 I C 2.695 178.852 176.117 0.067 0.000 1.085 293 I CA 1.674 62.991 61.300 0.029 0.000 1.347 293 I CB -0.642 37.374 38.000 0.027 0.000 1.044 293 I HN 0.292 nan 8.210 nan 0.000 0.408 294 A N 0.714 123.571 122.820 0.061 0.000 1.877 294 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 294 A C 2.545 180.236 177.584 0.178 0.000 1.186 294 A CA 1.933 54.023 52.037 0.089 0.000 0.620 294 A CB -0.911 18.111 19.000 0.037 0.000 0.822 294 A HN 0.443 nan 8.150 nan 0.000 0.443 295 A N -0.194 122.764 122.820 0.231 0.000 1.933 295 A HA 0.159 4.479 4.320 -0.000 0.000 0.218 295 A C 2.494 180.241 177.584 0.271 0.000 1.175 295 A CA 2.080 54.358 52.037 0.402 0.000 0.628 295 A CB -0.987 18.163 19.000 0.250 0.000 0.814 295 A HN 1.070 nan 8.150 nan 0.000 0.444 296 A N -0.365 122.493 122.820 0.063 0.000 1.902 296 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 296 A C 2.262 179.887 177.584 0.069 0.000 1.181 296 A CA 1.746 53.715 52.037 -0.113 0.000 0.623 296 A CB -0.489 18.264 19.000 -0.412 0.000 0.818 296 A HN 0.556 nan 8.150 nan 0.000 0.443 297 R N -0.347 120.280 120.500 0.212 0.000 2.075 297 R HA -0.067 4.273 4.340 -0.000 0.000 0.232 297 R C 1.966 178.389 176.300 0.205 0.000 1.126 297 R CA 1.663 57.920 56.100 0.260 0.000 0.963 297 R CB -0.387 30.033 30.300 0.199 0.000 0.858 297 R HN 0.552 nan 8.270 nan 0.000 0.435 298 I N 0.826 121.520 120.570 0.208 0.000 2.179 298 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 298 I C 2.641 178.890 176.117 0.221 0.000 1.088 298 I CA 1.348 62.751 61.300 0.172 0.000 1.357 298 I CB -0.489 37.577 38.000 0.110 0.000 1.051 298 I HN 0.280 nan 8.210 nan 0.000 0.409 299 A N 0.828 123.881 122.820 0.389 0.000 1.873 299 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 299 A C 2.499 180.189 177.584 0.177 0.000 1.193 299 A CA 2.586 54.835 52.037 0.353 0.000 0.629 299 A CB -1.067 18.150 19.000 0.361 0.000 0.826 299 A HN 0.470 nan 8.150 nan 0.000 0.447 300 A N -1.211 121.726 122.820 0.195 0.000 1.898 300 A HA -0.007 4.313 4.320 -0.000 0.000 0.214 300 A C 2.079 179.749 177.584 0.143 0.000 1.183 300 A CA 1.530 53.690 52.037 0.204 0.000 0.622 300 A CB -0.191 19.024 19.000 0.359 0.000 0.824 300 A HN 0.498 nan 8.150 nan 0.000 0.444 301 K N -1.049 119.432 120.400 0.135 0.000 2.354 301 K HA 0.146 4.466 4.320 -0.000 0.000 0.194 301 K C 1.030 177.666 176.600 0.060 0.000 1.045 301 K CA 0.602 56.944 56.287 0.093 0.000 1.026 301 K CB 0.525 33.084 32.500 0.097 0.000 0.866 301 K HN 0.537 nan 8.250 nan 0.000 0.530 302 E N -0.023 120.207 120.200 0.049 0.000 2.391 302 E HA 0.029 4.379 4.350 -0.000 0.000 0.206 302 E C 1.460 178.059 176.600 -0.000 0.000 0.851 302 E CA 0.221 56.637 56.400 0.027 0.000 1.059 302 E CB 0.857 30.575 29.700 0.031 0.000 1.065 302 E HN -0.093 nan 8.360 nan 0.000 0.512 303 V N -0.442 119.431 119.914 -0.070 0.000 3.379 303 V HA 0.214 4.334 4.120 -0.000 0.000 0.249 303 V C 1.317 177.233 176.094 -0.296 0.000 1.184 303 V CA 0.851 63.017 62.300 -0.224 0.000 1.106 303 V CB 0.793 32.300 31.823 -0.527 0.000 0.826 303 V HN 0.458 nan 8.190 nan 0.000 0.465 304 G N 0.430 109.129 108.800 -0.167 0.000 2.132 304 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.234 304 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.234 304 G C -0.116 174.822 174.900 0.064 0.000 0.989 304 G CA -0.240 44.837 45.100 -0.039 0.000 0.676 304 G HN 0.252 nan 8.290 nan 0.000 0.522 305 F N 0.854 120.840 119.950 0.060 0.000 2.444 305 F HA 0.463 4.990 4.527 -0.000 0.000 0.331 305 F C 1.087 176.906 175.800 0.032 0.000 1.167 305 F CA -1.213 56.803 58.000 0.028 0.000 1.262 305 F CB 0.649 39.662 39.000 0.022 0.000 1.196 305 F HN 0.157 nan 8.300 nan 0.000 0.583 306 E N 1.374 121.704 120.200 0.217 0.000 2.130 306 E HA 0.335 4.685 4.350 -0.000 0.000 0.284 306 E C -1.284 175.355 176.600 0.066 0.000 1.018 306 E CA -0.457 56.017 56.400 0.123 0.000 0.817 306 E CB 0.955 30.703 29.700 0.080 0.000 1.078 306 E HN 0.340 nan 8.360 nan 0.000 0.396 307 V N 5.560 125.496 119.914 0.037 0.000 2.470 307 V HA 0.001 4.121 4.120 -0.000 0.000 0.276 307 V C 0.819 176.877 176.094 -0.060 0.000 1.040 307 V CA 0.029 62.279 62.300 -0.082 0.000 1.008 307 V CB 1.178 32.828 31.823 -0.289 0.000 0.990 307 V HN 0.639 nan 8.190 nan 0.000 0.477 308 V N 3.954 123.826 119.914 -0.069 0.000 3.556 308 V HA 0.597 4.717 4.120 -0.000 0.000 0.287 308 V C 0.742 176.823 176.094 -0.021 0.000 1.422 308 V CA 0.991 63.286 62.300 -0.010 0.000 1.038 308 V CB 0.539 32.380 31.823 0.030 0.000 0.850 308 V HN 0.950 nan 8.190 nan 0.000 0.437 309 G N 0.430 109.108 108.800 -0.203 0.000 2.755 309 G HA2 0.606 4.566 3.960 -0.000 0.000 0.297 309 G HA3 0.606 4.566 3.960 -0.000 0.000 0.297 309 G C -1.488 172.978 174.900 -0.722 0.000 1.441 309 G CA -0.490 44.318 45.100 -0.487 0.000 0.964 309 G HN 0.029 nan 8.290 nan 0.000 0.540 310 M N 0.985 120.278 119.600 -0.512 0.000 2.324 310 M HA 0.660 5.140 4.480 -0.000 0.000 0.288 310 M C -0.101 176.072 176.300 -0.211 0.000 1.097 310 M CA -0.340 54.737 55.300 -0.373 0.000 0.928 310 M CB 2.792 35.246 32.600 -0.244 0.000 1.648 310 M HN 0.974 nan 8.290 nan 0.000 0.460 311 G N 1.316 110.031 108.800 -0.142 0.000 2.623 311 G HA2 0.749 4.709 3.960 -0.000 0.000 0.290 311 G HA3 0.749 4.709 3.960 -0.000 0.000 0.290 311 G C -1.864 172.780 174.900 -0.427 0.000 1.437 311 G CA -0.692 44.387 45.100 -0.034 0.000 0.798 311 G HN 1.057 nan 8.290 nan 0.000 0.488 312 C N -0.999 117.995 119.300 -0.509 0.000 3.090 312 C HA 0.778 5.238 4.460 -0.000 0.000 0.305 312 C C 0.801 175.399 174.990 -0.654 0.000 1.292 312 C CA -0.896 57.592 59.018 -0.883 0.000 1.482 312 C CB 0.479 27.876 27.740 -0.572 0.000 1.897 312 C HN 1.149 nan 8.230 nan 0.000 0.469 313 Y N 0.772 120.723 120.300 -0.581 0.000 2.497 313 Y HA 0.309 4.859 4.550 0.000 0.000 0.265 313 Y C 0.746 176.599 175.900 -0.078 0.000 1.111 313 Y CA 0.045 58.002 58.100 -0.239 0.000 1.288 313 Y CB -0.360 37.859 38.460 -0.400 0.000 1.082 313 Y HN 0.703 nan 8.280 nan 0.000 0.536 314 N N 3.007 121.564 118.700 -0.238 0.000 2.485 314 N HA 0.100 4.840 4.740 -0.000 0.000 0.243 314 N C 0.243 175.725 175.510 -0.046 0.000 0.987 314 N CA -0.648 52.376 53.050 -0.044 0.000 0.940 314 N CB 0.894 39.324 38.487 -0.096 0.000 1.122 314 N HN 0.593 nan 8.380 nan 0.000 0.509 315 R N 1.448 121.960 120.500 0.021 0.000 2.339 315 R HA -0.000 4.340 4.340 -0.000 0.000 0.199 315 R C 0.184 176.495 176.300 0.018 0.000 1.018 315 R CA 0.391 56.500 56.100 0.015 0.000 1.036 315 R CB -0.205 30.116 30.300 0.035 0.000 0.899 315 R HN 0.548 nan 8.270 nan 0.000 0.473 316 E N 0.904 121.122 120.200 0.030 0.000 2.268 316 E HA -0.082 4.268 4.350 -0.000 0.000 0.195 316 E C 1.205 177.825 176.600 0.033 0.000 0.995 316 E CA 0.682 57.110 56.400 0.048 0.000 0.836 316 E CB 0.008 29.759 29.700 0.085 0.000 0.763 316 E HN 0.325 nan 8.360 nan 0.000 0.491 317 M N 0.047 119.645 119.600 -0.002 0.000 2.475 317 M HA 0.277 4.757 4.480 -0.000 0.000 0.283 317 M C 1.608 177.893 176.300 -0.025 0.000 1.165 317 M CA -0.193 55.098 55.300 -0.014 0.000 0.976 317 M CB 0.276 32.849 32.600 -0.046 0.000 1.428 317 M HN 0.045 nan 8.290 nan 0.000 0.495 318 A N 0.848 123.658 122.820 -0.015 0.000 1.902 318 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 318 A C 2.354 179.939 177.584 0.002 0.000 1.181 318 A CA 1.413 53.443 52.037 -0.011 0.000 0.623 318 A CB -0.347 18.655 19.000 0.003 0.000 0.818 318 A HN 0.420 nan 8.150 nan 0.000 0.443 319 R N -0.419 120.089 120.500 0.013 0.000 2.088 319 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 319 R C -0.536 175.774 176.300 0.017 0.000 1.136 319 R CA 1.974 58.085 56.100 0.018 0.000 0.926 319 R CB -1.322 28.993 30.300 0.026 0.000 0.837 319 R HN 0.444 nan 8.270 nan 0.000 0.429 320 P HA -0.162 nan 4.420 nan 0.000 0.220 320 P C 1.305 178.615 177.300 0.016 0.000 1.148 320 P CA 1.047 64.159 63.100 0.020 0.000 0.803 320 P CB 0.004 31.718 31.700 0.023 0.000 0.782 321 L N -0.009 121.215 121.223 0.001 0.000 2.072 321 L HA -0.012 4.328 4.340 -0.000 0.000 0.205 321 L C 2.740 179.618 176.870 0.013 0.000 1.079 321 L CA 1.641 56.477 54.840 -0.007 0.000 0.752 321 L CB -0.868 41.162 42.059 -0.049 0.000 0.906 321 L HN -0.253 nan 8.230 nan 0.000 0.436 322 R N -1.281 119.226 120.500 0.012 0.000 2.091 322 R HA -0.154 4.186 4.340 -0.000 0.000 0.238 322 R C 2.037 178.355 176.300 0.030 0.000 1.136 322 R CA 1.935 58.048 56.100 0.022 0.000 0.959 322 R CB -0.754 29.557 30.300 0.019 0.000 0.856 322 R HN 0.413 nan 8.270 nan 0.000 0.437 323 T N 0.677 115.247 114.554 0.027 0.000 2.777 323 T HA -0.107 4.243 4.350 -0.000 0.000 0.266 323 T C 1.906 176.627 174.700 0.035 0.000 1.040 323 T CA 1.367 63.481 62.100 0.024 0.000 1.141 323 T CB -0.181 68.698 68.868 0.018 0.000 0.868 323 T HN 0.377 nan 8.240 nan 0.000 0.444 324 A N 1.533 124.391 122.820 0.063 0.000 1.873 324 A HA 0.204 4.524 4.320 -0.000 0.000 0.215 324 A C 2.669 180.393 177.584 0.234 0.000 1.186 324 A CA 1.762 53.878 52.037 0.131 0.000 0.616 324 A CB -1.185 17.905 19.000 0.149 0.000 0.823 324 A HN 0.489 nan 8.150 nan 0.000 0.442 325 A N -0.045 122.883 122.820 0.180 0.000 1.940 325 A HA 0.096 4.416 4.320 -0.000 0.000 0.219 325 A C 2.484 180.184 177.584 0.193 0.000 1.176 325 A CA 2.222 54.384 52.037 0.208 0.000 0.631 325 A CB -1.023 18.022 19.000 0.076 0.000 0.814 325 A HN 1.119 nan 8.150 nan 0.000 0.446 326 A N -0.156 122.718 122.820 0.090 0.000 1.940 326 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 326 A C 1.823 179.398 177.584 -0.015 0.000 1.176 326 A CA 1.693 53.753 52.037 0.038 0.000 0.631 326 A CB -0.570 18.439 19.000 0.015 0.000 0.814 326 A HN 0.653 nan 8.150 nan 0.000 0.446 327 E N -1.555 118.586 120.200 -0.098 0.000 2.267 327 E HA -0.207 4.143 4.350 -0.000 0.000 0.197 327 E C 0.924 177.278 176.600 -0.410 0.000 0.998 327 E CA 1.430 57.650 56.400 -0.301 0.000 0.830 327 E CB -0.253 29.162 29.700 -0.475 0.000 0.751 327 E HN 0.905 nan 8.360 nan 0.000 0.491 328 Y N -1.107 119.197 120.300 0.007 0.000 2.458 328 Y HA 0.283 4.833 4.550 0.000 0.000 0.256 328 Y C 1.435 177.340 175.900 0.007 0.000 1.159 328 Y CA 0.115 58.220 58.100 0.009 0.000 1.261 328 Y CB 1.022 39.485 38.460 0.004 0.000 1.119 328 Y HN 0.025 nan 8.280 nan 0.000 0.524 329 G N 0.720 109.581 108.800 0.101 0.000 2.160 329 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.244 329 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.244 329 G C -0.708 174.236 174.900 0.074 0.000 1.022 329 G CA -0.217 44.924 45.100 0.068 0.000 0.741 329 G HN 0.105 nan 8.290 nan 0.000 0.508 330 L N -0.186 121.092 121.223 0.092 0.000 2.354 330 L HA 0.703 5.043 4.340 -0.000 0.000 0.269 330 L C 0.228 177.129 176.870 0.051 0.000 1.005 330 L CA -1.459 53.420 54.840 0.066 0.000 0.819 330 L CB 1.881 43.975 42.059 0.058 0.000 1.311 330 L HN 0.320 nan 8.230 nan 0.000 0.423 331 E N 1.014 121.236 120.200 0.037 0.000 2.216 331 E HA 0.639 4.989 4.350 -0.000 0.000 0.279 331 E C -0.714 175.901 176.600 0.024 0.000 0.997 331 E CA -0.746 55.673 56.400 0.033 0.000 0.817 331 E CB 1.420 31.140 29.700 0.033 0.000 1.096 331 E HN 0.728 nan 8.360 nan 0.000 0.393 332 A N 4.931 127.764 122.820 0.022 0.000 2.440 332 A HA 0.153 4.473 4.320 -0.000 0.000 0.251 332 A C -0.276 177.331 177.584 0.038 0.000 1.089 332 A CA -0.301 51.743 52.037 0.011 0.000 0.779 332 A CB 0.302 19.305 19.000 0.004 0.000 1.022 332 A HN 0.710 nan 8.150 nan 0.000 0.492 333 L N 4.697 125.956 121.223 0.060 0.000 2.268 333 L HA 0.305 4.645 4.340 -0.000 0.000 0.289 333 L C -1.031 175.935 176.870 0.160 0.000 1.064 333 L CA -0.458 54.462 54.840 0.133 0.000 0.824 333 L CB 0.252 42.439 42.059 0.213 0.000 1.202 333 L HN 0.500 nan 8.230 nan 0.000 0.433 334 I N 4.417 125.058 120.570 0.120 0.000 2.330 334 I HA 0.394 4.564 4.170 -0.000 0.000 0.286 334 I C 0.139 176.344 176.117 0.148 0.000 1.025 334 I CA -0.110 61.253 61.300 0.105 0.000 1.197 334 I CB 0.966 38.998 38.000 0.053 0.000 1.358 334 I HN 0.475 nan 8.210 nan 0.000 0.467 335 T N 3.841 118.530 114.554 0.224 0.000 2.957 335 T HA 0.242 4.592 4.350 -0.000 0.000 0.336 335 T C -0.269 174.631 174.700 0.334 0.000 1.462 335 T CA -0.506 61.736 62.100 0.236 0.000 1.073 335 T CB 1.513 70.499 68.868 0.197 0.000 1.319 335 T HN 0.690 nan 8.240 nan 0.000 0.485 336 D N 1.473 122.061 120.400 0.314 0.000 2.395 336 D HA 0.175 4.815 4.640 -0.000 0.000 0.213 336 D C 0.041 176.666 176.300 0.542 0.000 1.110 336 D CA -0.142 54.122 54.000 0.440 0.000 0.835 336 D CB 0.314 41.319 40.800 0.341 0.000 0.965 336 D HN 0.389 nan 8.370 nan 0.000 0.505 337 D N 0.573 121.202 120.400 0.382 0.000 2.359 337 D HA 0.030 4.670 4.640 -0.000 0.000 0.230 337 D C 1.120 177.571 176.300 0.252 0.000 1.118 337 D CA -0.861 53.312 54.000 0.287 0.000 0.844 337 D CB 0.373 41.242 40.800 0.115 0.000 1.059 337 D HN 0.191 nan 8.370 nan 0.000 0.493 338 Y N 3.118 123.569 120.300 0.252 0.000 2.274 338 Y HA -0.079 4.471 4.550 0.000 0.000 0.290 338 Y C 1.456 177.328 175.900 -0.045 0.000 1.145 338 Y CA 0.794 58.950 58.100 0.094 0.000 1.203 338 Y CB -0.480 37.915 38.460 -0.109 0.000 0.984 338 Y HN 0.340 nan 8.280 nan 0.000 0.533 339 L N 0.640 121.310 121.223 -0.922 0.000 2.083 339 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 339 L C 2.747 179.431 176.870 -0.310 0.000 1.083 339 L CA 1.961 56.400 54.840 -0.667 0.000 0.752 339 L CB -0.525 41.158 42.059 -0.626 0.000 0.899 339 L HN 0.367 nan 8.230 nan 0.000 0.433 340 E N -0.023 120.052 120.200 -0.207 0.000 2.106 340 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 340 E C 2.197 178.714 176.600 -0.138 0.000 0.984 340 E CA 1.049 57.378 56.400 -0.118 0.000 0.806 340 E CB 0.198 29.875 29.700 -0.040 0.000 0.750 340 E HN 0.247 nan 8.360 nan 0.000 0.458 341 V N 1.189 120.988 119.914 -0.192 0.000 2.343 341 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 341 V C 2.363 178.257 176.094 -0.333 0.000 1.051 341 V CA 2.203 64.312 62.300 -0.317 0.000 1.036 341 V CB -0.580 30.931 31.823 -0.521 0.000 0.654 341 V HN 0.353 nan 8.190 nan 0.000 0.451 342 E N 0.231 120.272 120.200 -0.266 0.000 2.077 342 E HA -0.256 4.094 4.350 -0.000 0.000 0.193 342 E C 2.279 178.732 176.600 -0.244 0.000 0.989 342 E CA 1.390 57.638 56.400 -0.253 0.000 0.800 342 E CB -0.030 29.553 29.700 -0.194 0.000 0.746 342 E HN 0.564 nan 8.360 nan 0.000 0.452 343 K N -0.117 120.163 120.400 -0.199 0.000 2.057 343 K HA -0.115 4.205 4.320 -0.000 0.000 0.207 343 K C 2.108 178.615 176.600 -0.155 0.000 1.049 343 K CA 1.086 57.281 56.287 -0.153 0.000 0.931 343 K CB -0.109 32.324 32.500 -0.113 0.000 0.714 343 K HN 0.120 nan 8.250 nan 0.000 0.440 344 A N 1.265 123.987 122.820 -0.164 0.000 1.898 344 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 344 A C 2.092 179.494 177.584 -0.304 0.000 1.181 344 A CA 1.188 53.162 52.037 -0.106 0.000 0.620 344 A CB -0.528 18.515 19.000 0.072 0.000 0.819 344 A HN 0.163 nan 8.150 nan 0.000 0.442 345 I N -0.386 119.772 120.570 -0.687 0.000 2.142 345 I HA -0.287 3.883 4.170 -0.000 0.000 0.240 345 I C 2.523 178.414 176.117 -0.376 0.000 1.078 345 I CA 1.785 62.581 61.300 -0.840 0.000 1.343 345 I CB -0.503 36.993 38.000 -0.841 0.000 1.046 345 I HN 0.422 nan 8.210 nan 0.000 0.405 346 E N 0.836 120.873 120.200 -0.271 0.000 2.085 346 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 346 E C 2.291 178.820 176.600 -0.118 0.000 0.994 346 E CA 1.454 57.753 56.400 -0.168 0.000 0.801 346 E CB -0.239 29.378 29.700 -0.139 0.000 0.743 346 E HN 0.545 nan 8.360 nan 0.000 0.453 347 A N 1.107 123.864 122.820 -0.105 0.000 1.930 347 A HA -0.025 4.295 4.320 -0.000 0.000 0.217 347 A C 2.292 179.859 177.584 -0.028 0.000 1.175 347 A CA 1.512 53.517 52.037 -0.053 0.000 0.627 347 A CB -0.378 18.603 19.000 -0.032 0.000 0.815 347 A HN 0.283 nan 8.150 nan 0.000 0.443 348 A N -1.351 121.455 122.820 -0.023 0.000 2.123 348 A HA 0.466 4.786 4.320 -0.000 0.000 0.214 348 A C 1.499 179.082 177.584 -0.002 0.000 1.152 348 A CA 1.145 53.203 52.037 0.034 0.000 0.728 348 A CB -0.873 18.229 19.000 0.170 0.000 0.814 348 A HN 1.990 nan 8.150 nan 0.000 0.464 349 A N -0.328 122.460 122.820 -0.053 0.000 2.466 349 A HA -0.089 4.231 4.320 -0.000 0.000 0.295 349 A C -1.564 175.989 177.584 -0.052 0.000 1.465 349 A CA 0.595 52.596 52.037 -0.060 0.000 0.744 349 A CB -1.993 16.980 19.000 -0.045 0.000 1.098 349 A HN 0.509 nan 8.150 nan 0.000 0.402 350 P HA 0.316 nan 4.420 nan 0.000 0.276 350 P C 0.563 177.810 177.300 -0.088 0.000 1.261 350 P CA -0.213 62.855 63.100 -0.052 0.000 0.800 350 P CB 0.595 32.287 31.700 -0.014 0.000 1.066 351 E N -0.684 119.446 120.200 -0.117 0.000 2.364 351 E HA 0.136 4.486 4.350 -0.000 0.000 0.196 351 E C 0.160 176.656 176.600 -0.173 0.000 0.990 351 E CA 0.195 56.515 56.400 -0.133 0.000 0.886 351 E CB 0.175 29.795 29.700 -0.134 0.000 0.866 351 E HN 0.167 nan 8.360 nan 0.000 0.493 352 L N 0.683 121.771 121.223 -0.224 0.000 2.445 352 L HA 0.455 4.795 4.340 -0.000 0.000 0.262 352 L C -1.721 175.037 176.870 -0.187 0.000 0.974 352 L CA -0.649 54.043 54.840 -0.247 0.000 0.822 352 L CB 1.873 43.682 42.059 -0.416 0.000 1.339 352 L HN -0.150 nan 8.230 nan 0.000 0.409 353 I N 5.180 125.664 120.570 -0.144 0.000 2.378 353 I HA 0.420 4.590 4.170 -0.000 0.000 0.291 353 I C -0.865 175.169 176.117 -0.138 0.000 0.992 353 I CA -0.424 60.831 61.300 -0.076 0.000 1.154 353 I CB 1.575 39.545 38.000 -0.050 0.000 1.315 353 I HN 0.419 nan 8.210 nan 0.000 0.448 354 L N 6.386 127.513 121.223 -0.160 0.000 2.280 354 L HA 0.803 5.143 4.340 -0.000 0.000 0.287 354 L C 0.474 177.305 176.870 -0.065 0.000 1.023 354 L CA -0.080 54.616 54.840 -0.240 0.000 0.819 354 L CB 1.277 43.035 42.059 -0.501 0.000 1.212 354 L HN 0.861 nan 8.230 nan 0.000 0.420 355 G N 1.690 110.474 108.800 -0.026 0.000 2.696 355 G HA2 0.307 4.267 3.960 -0.000 0.000 0.151 355 G HA3 0.307 4.267 3.960 -0.000 0.000 0.151 355 G C -1.012 173.905 174.900 0.028 0.000 1.197 355 G CA -0.152 44.992 45.100 0.073 0.000 1.053 355 G HN 0.312 nan 8.290 nan 0.000 0.546 356 T N -0.219 114.409 114.554 0.123 0.000 2.897 356 T HA 0.366 4.716 4.350 -0.000 0.000 0.278 356 T C 1.301 175.997 174.700 -0.007 0.000 0.981 356 T CA -0.037 62.122 62.100 0.098 0.000 0.973 356 T CB 1.609 70.707 68.868 0.384 0.000 1.092 356 T HN 0.472 nan 8.240 nan 0.000 0.543 357 Q N 0.691 120.451 119.800 -0.066 0.000 2.197 357 Q HA -0.139 4.201 4.340 -0.000 0.000 0.207 357 Q C 1.998 177.812 176.000 -0.310 0.000 0.984 357 Q CA 1.847 57.540 55.803 -0.184 0.000 0.869 357 Q CB -0.443 28.102 28.738 -0.320 0.000 0.906 357 Q HN 0.608 nan 8.270 nan 0.000 0.426 358 M N 0.042 119.384 119.600 -0.430 0.000 2.117 358 M HA -0.102 4.378 4.480 -0.000 0.000 0.262 358 M C 1.247 177.331 176.300 -0.361 0.000 1.065 358 M CA 1.828 56.674 55.300 -0.757 0.000 1.114 358 M CB -0.192 31.713 32.600 -1.158 0.000 1.361 358 M HN 0.122 nan 8.290 nan 0.000 0.408 359 E N -0.389 119.730 120.200 -0.135 0.000 2.204 359 E HA -0.074 4.276 4.350 -0.000 0.000 0.194 359 E C 2.071 178.606 176.600 -0.108 0.000 0.989 359 E CA 0.724 57.074 56.400 -0.084 0.000 0.824 359 E CB -0.250 29.471 29.700 0.034 0.000 0.756 359 E HN 0.363 nan 8.360 nan 0.000 0.477 360 R N 0.644 121.077 120.500 -0.111 0.000 2.091 360 R HA -0.057 4.283 4.340 -0.000 0.000 0.238 360 R C 1.660 177.894 176.300 -0.111 0.000 1.136 360 R CA 1.087 57.131 56.100 -0.092 0.000 0.959 360 R CB -0.535 29.721 30.300 -0.074 0.000 0.856 360 R HN 0.310 nan 8.270 nan 0.000 0.437 361 N N 0.490 119.091 118.700 -0.166 0.000 2.250 361 N HA -0.026 4.714 4.740 -0.000 0.000 0.181 361 N C 2.055 177.474 175.510 -0.152 0.000 1.017 361 N CA 0.705 53.657 53.050 -0.164 0.000 0.866 361 N CB -0.036 38.316 38.487 -0.224 0.000 0.985 361 N HN 0.191 nan 8.380 nan 0.000 0.429 362 I N 1.638 122.105 120.570 -0.171 0.000 2.208 362 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 362 I C 2.459 178.499 176.117 -0.129 0.000 1.097 362 I CA 1.072 62.285 61.300 -0.144 0.000 1.363 362 I CB -0.284 37.620 38.000 -0.160 0.000 1.051 362 I HN 0.057 nan 8.210 nan 0.000 0.413 363 A N 0.338 123.085 122.820 -0.122 0.000 1.902 363 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 363 A C 2.415 179.947 177.584 -0.086 0.000 1.181 363 A CA 1.603 53.576 52.037 -0.106 0.000 0.623 363 A CB -0.487 18.457 19.000 -0.093 0.000 0.818 363 A HN 0.296 nan 8.150 nan 0.000 0.443 364 K N 0.085 120.437 120.400 -0.079 0.000 2.009 364 K HA -0.200 4.120 4.320 -0.000 0.000 0.210 364 K C 2.023 178.584 176.600 -0.064 0.000 1.049 364 K CA 1.909 58.158 56.287 -0.063 0.000 0.929 364 K CB -0.247 32.218 32.500 -0.058 0.000 0.714 364 K HN 0.467 nan 8.250 nan 0.000 0.440 365 K N 0.471 120.826 120.400 -0.074 0.000 2.089 365 K HA -0.149 4.171 4.320 -0.000 0.000 0.210 365 K C 1.987 178.546 176.600 -0.069 0.000 1.048 365 K CA 1.565 57.811 56.287 -0.069 0.000 0.926 365 K CB -0.144 32.311 32.500 -0.075 0.000 0.714 365 K HN 0.182 nan 8.250 nan 0.000 0.448 366 L N -0.386 120.789 121.223 -0.081 0.000 2.591 366 L HA 0.129 4.469 4.340 -0.000 0.000 0.228 366 L C 0.850 177.678 176.870 -0.071 0.000 1.133 366 L CA 0.158 54.949 54.840 -0.081 0.000 0.880 366 L CB -0.050 41.947 42.059 -0.104 0.000 1.033 366 L HN 0.429 nan 8.230 nan 0.000 0.450 367 G N 1.246 110.008 108.800 -0.064 0.000 2.272 367 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.280 367 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.280 367 G C -0.206 174.658 174.900 -0.060 0.000 1.067 367 G CA -0.010 45.057 45.100 -0.055 0.000 0.902 367 G HN 0.240 nan 8.290 nan 0.000 0.500 368 L N -0.331 120.849 121.223 -0.071 0.000 2.362 368 L HA 0.496 4.836 4.340 -0.000 0.000 0.271 368 L C -2.032 174.792 176.870 -0.076 0.000 1.002 368 L CA -2.560 52.233 54.840 -0.078 0.000 0.818 368 L CB 2.219 44.220 42.059 -0.096 0.000 1.298 368 L HN -0.127 nan 8.230 nan 0.000 0.420 369 P HA 0.030 nan 4.420 nan 0.000 0.265 369 P C -0.992 176.258 177.300 -0.083 0.000 1.193 369 P CA -0.191 62.864 63.100 -0.075 0.000 0.765 369 P CB 0.589 32.240 31.700 -0.081 0.000 0.823 370 C N 3.191 122.456 119.300 -0.059 0.000 2.880 370 C HA 0.831 5.291 4.460 -0.000 0.000 0.320 370 C C -1.073 173.906 174.990 -0.018 0.000 1.176 370 C CA -0.098 58.884 59.018 -0.060 0.000 1.390 370 C CB 0.712 28.418 27.740 -0.057 0.000 1.846 370 C HN 0.697 nan 8.230 nan 0.000 0.478 371 A N 3.997 126.791 122.820 -0.044 0.000 2.401 371 A HA 0.809 5.129 4.320 -0.000 0.000 0.310 371 A C -1.056 176.524 177.584 -0.007 0.000 1.075 371 A CA -0.400 51.651 52.037 0.023 0.000 0.746 371 A CB 1.338 20.386 19.000 0.080 0.000 1.277 371 A HN 1.047 nan 8.150 nan 0.000 0.425 372 V N 2.431 122.380 119.914 0.057 0.000 2.498 372 V HA 0.262 4.382 4.120 -0.000 0.000 0.279 372 V C 0.886 177.016 176.094 0.061 0.000 1.048 372 V CA 0.612 62.911 62.300 -0.001 0.000 0.967 372 V CB 0.791 32.602 31.823 -0.020 0.000 0.988 372 V HN 0.839 nan 8.190 nan 0.000 0.473 373 I N 1.352 121.885 120.570 -0.061 0.000 4.240 373 I HA 0.541 4.711 4.170 -0.000 0.000 0.331 373 I C 0.392 176.366 176.117 -0.239 0.000 1.381 373 I CA 0.130 61.484 61.300 0.090 0.000 1.136 373 I CB 0.884 38.988 38.000 0.173 0.000 1.137 373 I HN 0.510 nan 8.210 nan 0.000 0.411 374 S N 1.016 116.259 115.700 -0.761 0.000 2.543 374 S HA 0.766 5.236 4.470 -0.000 0.000 0.274 374 S C -0.444 173.711 174.600 -0.742 0.000 1.149 374 S CA -0.123 57.602 58.200 -0.791 0.000 0.866 374 S CB 1.432 64.475 63.200 -0.261 0.000 1.111 374 S HN 0.489 nan 8.310 nan 0.000 0.457 375 A N 4.150 126.659 122.820 -0.517 0.000 2.448 375 A HA 0.559 4.879 4.320 -0.000 0.000 0.239 375 A C -2.373 175.253 177.584 0.070 0.000 1.080 375 A CA -0.745 51.200 52.037 -0.155 0.000 0.779 375 A CB -0.572 18.421 19.000 -0.012 0.000 1.026 375 A HN 0.639 nan 8.150 nan 0.000 0.499 376 P HA 0.329 nan 4.420 nan 0.000 0.271 376 P C -0.711 176.584 177.300 -0.008 0.000 1.218 376 P CA 0.076 63.188 63.100 0.019 0.000 0.780 376 P CB 1.009 32.703 31.700 -0.010 0.000 0.901 377 V N 2.766 122.686 119.914 0.010 0.000 3.049 377 V HA 0.300 4.420 4.120 -0.000 0.000 0.309 377 V C 0.084 176.251 176.094 0.123 0.000 1.148 377 V CA -0.683 61.629 62.300 0.020 0.000 0.990 377 V CB 2.199 34.063 31.823 0.067 0.000 1.039 377 V HN 0.633 nan 8.190 nan 0.000 0.430 378 H N 0.785 119.950 119.070 0.157 0.000 2.497 378 H HA 0.381 4.937 4.556 0.000 0.000 0.331 378 H C 1.078 176.528 175.328 0.204 0.000 1.457 378 H CA 0.073 56.202 56.048 0.134 0.000 1.459 378 H CB 1.570 31.384 29.762 0.087 0.000 1.728 378 H HN 0.348 nan 8.280 nan 0.000 0.691 379 V N 0.953 121.029 119.914 0.269 0.000 2.392 379 V HA -0.291 3.829 4.120 -0.000 0.000 0.249 379 V C 1.561 177.800 176.094 0.242 0.000 1.059 379 V CA 2.057 64.475 62.300 0.196 0.000 1.051 379 V CB -0.281 31.582 31.823 0.066 0.000 0.658 379 V HN 0.625 nan 8.190 nan 0.000 0.455 380 Q N -0.299 119.625 119.800 0.207 0.000 2.226 380 Q HA -0.148 4.192 4.340 -0.000 0.000 0.204 380 Q C 1.670 177.778 176.000 0.180 0.000 0.975 380 Q CA 1.815 57.718 55.803 0.167 0.000 0.866 380 Q CB -0.296 28.526 28.738 0.140 0.000 0.915 380 Q HN 0.626 nan 8.270 nan 0.000 0.440 381 D N -0.837 119.707 120.400 0.240 0.000 2.325 381 D HA 0.053 4.693 4.640 -0.000 0.000 0.225 381 D C -0.755 175.561 176.300 0.027 0.000 1.096 381 D CA 0.166 54.286 54.000 0.200 0.000 0.844 381 D CB 0.283 41.261 40.800 0.297 0.000 0.925 381 D HN 0.177 nan 8.370 nan 0.000 0.513 382 F N 2.532 122.538 119.950 0.094 0.000 2.334 382 F HA 0.264 4.791 4.527 0.000 0.000 0.343 382 F C -1.876 173.944 175.800 0.034 0.000 1.136 382 F CA -1.983 56.043 58.000 0.045 0.000 1.237 382 F CB 1.028 40.051 39.000 0.038 0.000 1.525 382 F HN -0.192 nan 8.300 nan 0.000 0.528 383 P HA 0.199 nan 4.420 nan 0.000 0.277 383 P C 0.346 177.692 177.300 0.076 0.000 1.240 383 P CA -0.113 63.031 63.100 0.072 0.000 0.798 383 P CB 1.674 33.386 31.700 0.020 0.000 0.979 384 A N 2.853 125.716 122.820 0.072 0.000 1.969 384 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 384 A C 1.296 178.921 177.584 0.070 0.000 1.169 384 A CA 0.966 53.044 52.037 0.069 0.000 0.635 384 A CB -0.635 18.400 19.000 0.058 0.000 0.810 384 A HN 0.724 nan 8.150 nan 0.000 0.445 385 R N -2.275 118.263 120.500 0.063 0.000 2.543 385 R HA 0.399 4.739 4.340 -0.000 0.000 0.268 385 R C -0.396 175.968 176.300 0.107 0.000 1.067 385 R CA -0.638 55.511 56.100 0.081 0.000 1.142 385 R CB 0.132 30.470 30.300 0.064 0.000 1.110 385 R HN 0.237 nan 8.270 nan 0.000 0.549 386 Y N 0.819 121.113 120.300 -0.010 0.000 2.677 386 Y HA 0.179 4.729 4.550 -0.000 0.000 0.335 386 Y C -0.234 175.645 175.900 -0.034 0.000 1.162 386 Y CA 0.539 58.627 58.100 -0.021 0.000 1.483 386 Y CB 0.473 38.923 38.460 -0.016 0.000 1.209 386 Y HN 0.794 nan 8.280 nan 0.000 0.528 387 A N 8.445 131.041 122.820 -0.373 0.000 3.292 387 A HA 0.323 4.643 4.320 -0.000 0.000 0.231 387 A C -2.869 174.462 177.584 -0.421 0.000 0.952 387 A CA -1.145 50.695 52.037 -0.327 0.000 1.044 387 A CB -0.205 18.680 19.000 -0.192 0.000 1.236 387 A HN 0.516 nan 8.150 nan 0.000 0.525 388 P HA 0.130 nan 4.420 nan 0.000 0.272 388 P C -0.009 177.137 177.300 -0.258 0.000 1.230 388 P CA 0.190 63.040 63.100 -0.416 0.000 0.788 388 P CB 0.972 32.395 31.700 -0.462 0.000 0.949 389 Q N 0.138 119.837 119.800 -0.169 0.000 2.391 389 Q HA 0.205 4.545 4.340 -0.000 0.000 0.211 389 Q C 0.914 176.870 176.000 -0.073 0.000 0.908 389 Q CA 0.675 56.443 55.803 -0.059 0.000 0.920 389 Q CB 0.147 28.943 28.738 0.097 0.000 1.056 389 Q HN 0.558 nan 8.270 nan 0.000 0.523 390 M N -0.169 119.360 119.600 -0.118 0.000 2.359 390 M HA 0.417 4.896 4.480 -0.000 0.000 0.322 390 M C 0.764 176.966 176.300 -0.163 0.000 1.166 390 M CA 0.286 55.487 55.300 -0.164 0.000 1.067 390 M CB 1.314 33.778 32.600 -0.227 0.000 1.523 390 M HN 0.296 nan 8.290 nan 0.000 0.467 391 G N 0.758 109.433 108.800 -0.208 0.000 2.645 391 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.239 391 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.239 391 G C -0.172 174.663 174.900 -0.109 0.000 1.331 391 G CA -0.231 44.708 45.100 -0.268 0.000 0.890 391 G HN 0.601 nan 8.290 nan 0.000 0.572 392 F N 0.490 120.425 119.950 -0.025 0.000 2.163 392 F HA 0.138 4.665 4.527 -0.000 0.000 0.297 392 F C 2.618 178.390 175.800 -0.048 0.000 1.094 392 F CA 1.802 59.783 58.000 -0.031 0.000 1.290 392 F CB -0.733 38.259 39.000 -0.012 0.000 1.017 392 F HN 0.601 nan 8.300 nan 0.000 0.483 393 E N 0.393 120.685 120.200 0.153 0.000 2.106 393 E HA -0.072 4.278 4.350 -0.000 0.000 0.192 393 E C 2.514 179.097 176.600 -0.027 0.000 0.984 393 E CA 1.359 57.800 56.400 0.070 0.000 0.806 393 E CB -0.854 28.937 29.700 0.152 0.000 0.750 393 E HN 0.260 nan 8.360 nan 0.000 0.458 394 G N 0.298 109.062 108.800 -0.061 0.000 2.442 394 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.219 394 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.219 394 G C 1.693 176.540 174.900 -0.087 0.000 1.141 394 G CA 1.097 46.136 45.100 -0.102 0.000 0.763 394 G HN 0.449 nan 8.290 nan 0.000 0.554 395 A N 1.318 124.113 122.820 -0.042 0.000 1.902 395 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 395 A C 2.315 179.847 177.584 -0.087 0.000 1.181 395 A CA 1.886 53.888 52.037 -0.059 0.000 0.623 395 A CB -0.431 18.582 19.000 0.023 0.000 0.818 395 A HN 0.351 nan 8.150 nan 0.000 0.443 396 N N 0.379 119.025 118.700 -0.089 0.000 2.043 396 N HA -0.141 4.599 4.740 -0.000 0.000 0.193 396 N C 1.748 177.199 175.510 -0.098 0.000 1.037 396 N CA 1.741 54.705 53.050 -0.144 0.000 0.851 396 N CB -0.866 37.523 38.487 -0.163 0.000 1.027 396 N HN 0.249 nan 8.380 nan 0.000 0.422 397 V N 1.823 121.681 119.914 -0.093 0.000 2.287 397 V HA -0.196 3.924 4.120 -0.000 0.000 0.248 397 V C 2.435 178.476 176.094 -0.089 0.000 1.053 397 V CA 1.337 63.589 62.300 -0.080 0.000 1.027 397 V CB -0.623 31.137 31.823 -0.105 0.000 0.646 397 V HN 0.231 nan 8.190 nan 0.000 0.447 398 L N -1.538 119.577 121.223 -0.180 0.000 2.083 398 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 398 L C 2.339 178.878 176.870 -0.551 0.000 1.083 398 L CA 1.703 56.278 54.840 -0.442 0.000 0.752 398 L CB -0.570 41.122 42.059 -0.611 0.000 0.899 398 L HN 0.324 nan 8.230 nan 0.000 0.433 399 F N 1.292 121.009 119.950 -0.388 0.000 2.075 399 F HA -0.275 4.252 4.527 -0.000 0.000 0.297 399 F C 2.282 178.066 175.800 -0.028 0.000 1.113 399 F CA 1.922 59.791 58.000 -0.218 0.000 1.218 399 F CB -0.190 38.719 39.000 -0.152 0.000 0.984 399 F HN 0.113 nan 8.300 nan 0.000 0.472 400 D N -0.487 119.997 120.400 0.140 0.000 2.123 400 D HA -0.172 4.468 4.640 -0.000 0.000 0.196 400 D C 2.289 178.664 176.300 0.124 0.000 0.992 400 D CA 2.080 56.167 54.000 0.145 0.000 0.833 400 D CB -0.853 40.010 40.800 0.106 0.000 0.954 400 D HN 0.292 nan 8.370 nan 0.000 0.455 401 T N -0.012 114.609 114.554 0.111 0.000 2.746 401 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 401 T C 1.561 176.506 174.700 0.408 0.000 1.039 401 T CA 0.946 63.188 62.100 0.237 0.000 1.142 401 T CB -0.193 68.834 68.868 0.265 0.000 0.866 401 T HN 0.231 nan 8.240 nan 0.000 0.444 402 W N 1.096 122.425 121.300 0.048 0.000 2.494 402 W HA 0.148 4.808 4.660 -0.000 0.000 0.286 402 W C 2.489 179.033 176.519 0.043 0.000 1.218 402 W CA -0.076 57.306 57.345 0.061 0.000 1.313 402 W CB -1.346 28.169 29.460 0.092 0.000 1.105 402 W HN 0.196 nan 8.180 nan 0.000 0.561 403 V N -1.663 118.350 119.914 0.166 0.000 2.951 403 V HA -0.135 3.985 4.120 -0.000 0.000 0.255 403 V C 2.196 178.396 176.094 0.176 0.000 1.088 403 V CA 2.111 64.473 62.300 0.104 0.000 1.109 403 V CB -1.081 30.683 31.823 -0.097 0.000 0.724 403 V HN 0.179 nan 8.190 nan 0.000 0.471 404 H N 3.287 122.429 119.070 0.120 0.000 2.265 404 H HA -0.084 4.472 4.556 -0.000 0.000 0.293 404 H C 0.132 175.522 175.328 0.102 0.000 1.089 404 H CA 3.103 59.222 56.048 0.118 0.000 1.244 404 H CB -1.501 28.330 29.762 0.115 0.000 1.355 404 H HN 0.436 nan 8.280 nan 0.000 0.485 405 P HA -0.079 nan 4.420 nan 0.000 0.225 405 P C -0.125 177.117 177.300 -0.097 0.000 1.148 405 P CA 0.805 63.802 63.100 -0.172 0.000 0.779 405 P CB 0.074 31.750 31.700 -0.040 0.000 0.780 406 L N 1.418 122.635 121.223 -0.009 0.000 2.319 406 L HA 0.158 4.498 4.340 -0.000 0.000 0.280 406 L C 1.041 177.961 176.870 0.085 0.000 1.099 406 L CA -1.051 53.822 54.840 0.055 0.000 0.828 406 L CB 1.240 43.376 42.059 0.127 0.000 1.150 406 L HN -0.191 nan 8.230 nan 0.000 0.442 407 V N 2.540 122.489 119.914 0.058 0.000 2.901 407 V HA 0.072 4.192 4.120 -0.000 0.000 0.307 407 V C 0.567 176.698 176.094 0.061 0.000 1.084 407 V CA -0.286 62.037 62.300 0.039 0.000 1.184 407 V CB 0.552 32.383 31.823 0.013 0.000 0.941 407 V HN 0.722 nan 8.190 nan 0.000 0.493 408 M N 3.970 123.542 119.600 -0.047 0.000 2.245 408 M HA 0.362 4.842 4.480 -0.000 0.000 0.292 408 M C 1.750 177.807 176.300 -0.406 0.000 1.176 408 M CA 0.232 55.375 55.300 -0.262 0.000 1.035 408 M CB 0.940 33.444 32.600 -0.159 0.000 1.440 408 M HN 0.943 nan 8.290 nan 0.000 0.494 409 G N 0.536 108.907 108.800 -0.715 0.000 2.553 409 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.218 409 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.218 409 G C 1.309 176.228 174.900 0.032 0.000 1.195 409 G CA 0.762 45.637 45.100 -0.374 0.000 0.779 409 G HN 0.641 nan 8.290 nan 0.000 0.577 410 L N 0.101 121.324 121.223 0.001 0.000 1.989 410 L HA -0.123 4.217 4.340 -0.000 0.000 0.211 410 L C 2.875 179.803 176.870 0.097 0.000 1.071 410 L CA 2.324 57.209 54.840 0.075 0.000 0.749 410 L CB -0.456 41.614 42.059 0.018 0.000 0.890 410 L HN 0.462 nan 8.230 nan 0.000 0.431 411 E N -0.147 120.070 120.200 0.028 0.000 2.070 411 E HA -0.309 4.041 4.350 -0.000 0.000 0.197 411 E C 1.960 178.576 176.600 0.027 0.000 1.004 411 E CA 1.862 58.279 56.400 0.029 0.000 0.805 411 E CB -0.039 29.662 29.700 0.001 0.000 0.744 411 E HN 0.496 nan 8.360 nan 0.000 0.451 412 E N -0.652 119.533 120.200 -0.024 0.000 2.097 412 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 412 E C 2.071 178.586 176.600 -0.141 0.000 1.000 412 E CA 1.178 57.521 56.400 -0.095 0.000 0.804 412 E CB -0.145 29.457 29.700 -0.163 0.000 0.740 412 E HN 0.503 nan 8.360 nan 0.000 0.454 413 H N -0.361 118.713 119.070 0.006 0.000 2.502 413 H HA 0.020 4.576 4.556 -0.000 0.000 0.283 413 H C 2.094 177.437 175.328 0.026 0.000 1.015 413 H CA 0.702 56.750 56.048 -0.001 0.000 1.298 413 H CB 0.304 30.068 29.762 0.004 0.000 1.411 413 H HN 0.183 nan 8.280 nan 0.000 0.556 414 L N -0.124 121.229 121.223 0.217 0.000 2.307 414 L HA -0.031 4.309 4.340 -0.000 0.000 0.211 414 L C 1.335 178.341 176.870 0.227 0.000 1.099 414 L CA 0.204 55.260 54.840 0.360 0.000 0.816 414 L CB 0.012 42.247 42.059 0.292 0.000 0.952 414 L HN 0.082 nan 8.230 nan 0.000 0.455 415 L N -0.062 121.220 121.223 0.098 0.000 2.627 415 L HA 0.029 4.369 4.340 -0.000 0.000 0.232 415 L C 1.791 178.665 176.870 0.007 0.000 1.150 415 L CA 1.065 55.935 54.840 0.051 0.000 0.917 415 L CB -0.537 41.535 42.059 0.022 0.000 1.104 415 L HN 0.347 nan 8.230 nan 0.000 0.445 416 T N -5.589 108.952 114.554 -0.022 0.000 3.176 416 T HA 0.049 4.399 4.350 -0.000 0.000 0.259 416 T C 1.396 176.030 174.700 -0.111 0.000 0.978 416 T CA 0.347 62.410 62.100 -0.063 0.000 1.050 416 T CB -0.244 68.575 68.868 -0.082 0.000 1.136 416 T HN 0.176 nan 8.240 nan 0.000 0.465 417 M N -0.275 119.183 119.600 -0.236 0.000 2.441 417 M HA 0.524 5.004 4.480 -0.000 0.000 0.244 417 M C -0.727 175.257 176.300 -0.527 0.000 1.122 417 M CA -0.111 54.945 55.300 -0.407 0.000 1.041 417 M CB -0.036 32.251 32.600 -0.522 0.000 1.438 417 M HN 0.088 nan 8.290 nan 0.000 0.484 418 F N 0.000 119.959 119.950 0.016 0.000 2.286 418 F HA 0.000 4.527 4.527 0.000 0.000 0.279 418 F CA 0.000 58.006 58.000 0.010 0.000 1.383 418 F CB 0.000 39.007 39.000 0.012 0.000 1.145 418 F HN 0.000 nan 8.300 nan 0.000 0.574