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 3c3j_1_F DATA FIRST_RESID 5 DATA SEQUENCE YTPAAAATGT WTEEEIRHQP RAWIRSLTNI DALRSALNNF LEPLLRKENL DATA SEQUENCE RIILTGAGTS AFIGDIIAPW LASHTGKNFS AVPTTDLVTN PXDYLNPAHP DATA SEQUENCE LLLISFGRSG NSPESVAAVE LANQFVPECY HLPITCNEAG ALYQNAINSD DATA SEQUENCE NAFALLXPAE THDRGFAXTS SITTXXASCL AVFAPETINS QTFRDVADRC DATA SEQUENCE QAILTSLGDF SEGVFGYAPW KRIVYLGSGG LQGAARESAL KVLELTAGKL DATA SEQUENCE AAFYDSPTGF RHGPKSLVDD ETLVVVFVSS HPYTRQYDLD LLAELRRDNQ DATA SEQUENCE AXRVIAIAAE SSDIVAAGPH IILPPSRHFI DVEQAFCFLX YAQTFALXQS DATA SEQUENCE LHXGNTPDTP XXXXXXXXXX XGVIIHPWQA 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 5 Y HA 0.000 nan 4.550 nan 0.000 0.201 5 Y C 0.000 175.875 175.900 -0.042 0.000 1.272 5 Y CA 0.000 58.072 58.100 -0.046 0.000 1.940 5 Y CB 0.000 38.423 38.460 -0.062 0.000 1.050 6 T N 5.180 119.765 114.554 0.052 0.000 2.853 6 T HA 0.240 4.591 4.350 0.000 0.000 0.298 6 T C -2.110 172.607 174.700 0.028 0.000 0.978 6 T CA -0.688 61.432 62.100 0.034 0.000 1.152 6 T CB 0.653 69.523 68.868 0.003 0.000 0.914 6 T HN -0.019 nan 8.240 nan 0.000 0.539 7 P HA 0.376 nan 4.420 nan 0.000 0.274 7 P C -0.461 176.829 177.300 -0.017 0.000 1.231 7 P CA -0.641 62.465 63.100 0.010 0.000 0.790 7 P CB 0.470 32.185 31.700 0.026 0.000 0.951 8 A N 2.015 124.806 122.820 -0.048 0.000 2.386 8 A HA 0.476 4.796 4.320 0.000 0.000 0.246 8 A C 0.599 178.132 177.584 -0.086 0.000 1.089 8 A CA -0.032 51.959 52.037 -0.078 0.000 0.790 8 A CB -0.573 18.353 19.000 -0.124 0.000 1.042 8 A HN 0.675 nan 8.150 nan 0.000 0.497 9 A N 0.073 122.840 122.820 -0.087 0.000 2.531 9 A HA 0.455 4.775 4.320 0.000 0.000 0.236 9 A C 0.781 178.293 177.584 -0.121 0.000 1.062 9 A CA 0.408 52.394 52.037 -0.085 0.000 0.760 9 A CB -0.344 18.610 19.000 -0.077 0.000 0.995 9 A HN 2.123 nan 8.150 nan 0.000 0.501 10 A N 2.622 125.382 122.820 -0.100 0.000 2.922 10 A HA 0.522 4.842 4.320 0.000 0.000 0.298 10 A C 1.356 178.877 177.584 -0.104 0.000 1.588 10 A CA 0.274 52.246 52.037 -0.107 0.000 1.288 10 A CB -0.781 18.174 19.000 -0.075 0.000 1.130 10 A HN 1.795 nan 8.150 nan 0.000 0.557 11 A N 1.606 124.357 122.820 -0.116 0.000 2.070 11 A HA -0.080 4.240 4.320 0.000 0.000 0.220 11 A C 2.231 179.777 177.584 -0.063 0.000 1.159 11 A CA 2.099 54.084 52.037 -0.087 0.000 0.656 11 A CB -0.774 18.174 19.000 -0.086 0.000 0.800 11 A HN 1.028 nan 8.150 nan 0.000 0.453 12 T N -3.786 110.741 114.554 -0.046 0.000 3.035 12 T HA 0.286 4.636 4.350 0.000 0.000 0.268 12 T C 1.518 176.180 174.700 -0.063 0.000 1.109 12 T CA 1.140 63.227 62.100 -0.023 0.000 1.119 12 T CB -0.529 68.354 68.868 0.025 0.000 0.900 12 T HN 1.687 nan 8.240 nan 0.000 0.503 13 G N 1.824 110.564 108.800 -0.100 0.000 2.179 13 G HA2 -0.244 3.716 3.960 0.000 0.000 0.257 13 G HA3 -0.244 3.716 3.960 0.000 0.000 0.257 13 G C 0.178 174.935 174.900 -0.238 0.000 1.010 13 G CA 0.542 45.542 45.100 -0.167 0.000 0.736 13 G HN 1.200 nan 8.290 nan 0.000 0.513 14 T N -4.021 110.431 114.554 -0.170 0.000 2.929 14 T HA 0.519 4.869 4.350 0.000 0.000 0.284 14 T C 1.075 175.694 174.700 -0.135 0.000 1.014 14 T CA -0.187 61.816 62.100 -0.162 0.000 1.051 14 T CB 1.496 70.355 68.868 -0.015 0.000 1.028 14 T HN 0.235 nan 8.240 nan 0.000 0.485 15 W N 1.096 122.408 121.300 0.020 0.000 2.363 15 W HA -0.062 4.598 4.660 0.000 0.000 0.296 15 W C 2.673 179.192 176.519 0.000 0.000 1.212 15 W CA 0.820 58.173 57.345 0.013 0.000 1.260 15 W CB -0.679 28.796 29.460 0.024 0.000 1.131 15 W HN 0.696 nan 8.180 nan 0.000 0.530 16 T N -0.110 114.590 114.554 0.244 0.000 2.746 16 T HA -0.277 4.073 4.350 0.000 0.000 0.267 16 T C 1.482 176.240 174.700 0.097 0.000 1.039 16 T CA 1.749 63.940 62.100 0.151 0.000 1.142 16 T CB -0.348 68.603 68.868 0.138 0.000 0.866 16 T HN 0.299 nan 8.240 nan 0.000 0.444 17 E N 1.031 121.291 120.200 0.100 0.000 2.047 17 E HA -0.180 4.170 4.350 0.000 0.000 0.191 17 E C 2.094 178.725 176.600 0.051 0.000 0.987 17 E CA 1.114 57.586 56.400 0.120 0.000 0.799 17 E CB -0.022 29.750 29.700 0.121 0.000 0.752 17 E HN 0.568 nan 8.360 nan 0.000 0.449 18 E N 0.294 120.506 120.200 0.021 0.000 2.085 18 E HA -0.232 4.118 4.350 0.000 0.000 0.194 18 E C 2.059 178.494 176.600 -0.276 0.000 0.994 18 E CA 1.541 57.929 56.400 -0.020 0.000 0.801 18 E CB -0.030 29.739 29.700 0.116 0.000 0.743 18 E HN 0.367 nan 8.360 nan 0.000 0.453 19 E N 0.309 120.340 120.200 -0.282 0.000 2.112 19 E HA -0.099 4.251 4.350 0.000 0.000 0.190 19 E C 2.074 178.418 176.600 -0.427 0.000 0.979 19 E CA 0.479 56.509 56.400 -0.617 0.000 0.814 19 E CB 0.050 29.667 29.700 -0.139 0.000 0.762 19 E HN 0.238 nan 8.360 nan 0.000 0.460 20 I N 0.848 121.327 120.570 -0.152 0.000 2.179 20 I HA -0.288 3.882 4.170 0.000 0.000 0.242 20 I C 2.366 178.438 176.117 -0.074 0.000 1.088 20 I CA 1.258 62.524 61.300 -0.056 0.000 1.357 20 I CB -0.161 37.853 38.000 0.022 0.000 1.051 20 I HN 0.013 nan 8.210 nan 0.000 0.409 21 R N 0.018 120.484 120.500 -0.056 0.000 2.148 21 R HA -0.152 4.188 4.340 0.000 0.000 0.223 21 R C 1.944 178.221 176.300 -0.039 0.000 1.088 21 R CA 1.177 57.265 56.100 -0.020 0.000 0.985 21 R CB -0.427 29.876 30.300 0.004 0.000 0.880 21 R HN 0.599 nan 8.270 nan 0.000 0.451 22 H N -0.443 118.594 119.070 -0.055 0.000 2.533 22 H HA 0.151 4.707 4.556 0.000 0.000 0.271 22 H C 1.260 176.446 175.328 -0.238 0.000 1.000 22 H CA 0.004 55.992 56.048 -0.099 0.000 1.149 22 H CB -0.270 29.471 29.762 -0.036 0.000 1.375 22 H HN 0.154 nan 8.280 nan 0.000 0.582 23 Q N 0.658 120.373 119.800 -0.143 0.000 1.993 23 Q HA -0.056 4.284 4.340 0.000 0.000 0.202 23 Q C -0.383 174.806 176.000 -1.352 0.000 0.984 23 Q CA 1.832 57.283 55.803 -0.588 0.000 0.837 23 Q CB -0.818 27.614 28.738 -0.510 0.000 0.902 23 Q HN 0.477 nan 8.270 nan 0.000 0.423 24 P HA -0.223 nan 4.420 nan 0.000 0.215 24 P C 0.873 177.678 177.300 -0.825 0.000 1.157 24 P CA 1.381 63.798 63.100 -1.139 0.000 0.874 24 P CB -0.080 31.196 31.700 -0.707 0.000 0.790 25 R N -0.361 119.866 120.500 -0.455 0.000 2.091 25 R HA -0.144 4.196 4.340 0.000 0.000 0.238 25 R C 2.129 178.339 176.300 -0.149 0.000 1.136 25 R CA 1.810 57.809 56.100 -0.169 0.000 0.959 25 R CB -0.884 29.414 30.300 -0.003 0.000 0.856 25 R HN 0.081 nan 8.270 nan 0.000 0.437 26 A N 0.307 123.002 122.820 -0.208 0.000 1.902 26 A HA -0.163 4.157 4.320 0.000 0.000 0.217 26 A C 1.720 179.344 177.584 0.066 0.000 1.181 26 A CA 1.213 53.190 52.037 -0.099 0.000 0.623 26 A CB -0.825 18.118 19.000 -0.095 0.000 0.818 26 A HN 0.499 nan 8.150 nan 0.000 0.443 27 W N 0.135 121.410 121.300 -0.042 0.000 2.335 27 W HA -0.147 4.513 4.660 0.000 0.000 0.311 27 W C 1.957 178.443 176.519 -0.054 0.000 1.213 27 W CA 0.505 57.826 57.345 -0.040 0.000 1.274 27 W CB -1.149 28.346 29.460 0.058 0.000 1.148 27 W HN 0.217 nan 8.180 nan 0.000 0.498 28 I N 0.178 120.843 120.570 0.158 0.000 2.353 28 I HA -0.169 4.001 4.170 0.000 0.000 0.248 28 I C 2.311 178.477 176.117 0.082 0.000 1.119 28 I CA 1.002 62.371 61.300 0.115 0.000 1.417 28 I CB -1.422 36.645 38.000 0.111 0.000 1.078 28 I HN 0.018 nan 8.210 nan 0.000 0.421 29 R N 0.247 120.782 120.500 0.059 0.000 2.083 29 R HA -0.161 4.179 4.340 0.000 0.000 0.237 29 R C 2.606 178.927 176.300 0.034 0.000 1.137 29 R CA 1.831 57.953 56.100 0.038 0.000 0.951 29 R CB -0.412 29.895 30.300 0.011 0.000 0.851 29 R HN 0.210 nan 8.270 nan 0.000 0.434 30 S N 0.171 115.898 115.700 0.045 0.000 2.356 30 S HA -0.087 4.383 4.470 0.000 0.000 0.223 30 S C 1.732 176.336 174.600 0.006 0.000 1.032 30 S CA 1.028 59.245 58.200 0.030 0.000 1.005 30 S CB -0.054 63.172 63.200 0.043 0.000 0.867 30 S HN 0.079 nan 8.310 nan 0.000 0.449 31 L N 1.661 122.879 121.223 -0.007 0.000 2.141 31 L HA -0.017 4.323 4.340 0.000 0.000 0.209 31 L C 2.860 179.730 176.870 -0.001 0.000 1.094 31 L CA 2.067 56.887 54.840 -0.034 0.000 0.763 31 L CB -1.524 40.496 42.059 -0.065 0.000 0.908 31 L HN 0.548 nan 8.230 nan 0.000 0.437 32 T N -3.665 110.903 114.554 0.022 0.000 2.867 32 T HA -0.180 4.170 4.350 0.000 0.000 0.268 32 T C 1.805 176.517 174.700 0.021 0.000 1.057 32 T CA 1.393 63.509 62.100 0.027 0.000 1.136 32 T CB -0.535 68.356 68.868 0.038 0.000 0.874 32 T HN 0.232 nan 8.240 nan 0.000 0.466 33 N N 1.320 120.032 118.700 0.021 0.000 2.142 33 N HA 0.047 4.788 4.740 0.000 0.000 0.186 33 N C 1.736 177.264 175.510 0.029 0.000 1.023 33 N CA 1.076 54.140 53.050 0.024 0.000 0.852 33 N CB -0.535 37.966 38.487 0.023 0.000 0.998 33 N HN 0.503 nan 8.380 nan 0.000 0.424 34 I N 0.437 121.018 120.570 0.019 0.000 2.286 34 I HA -0.247 3.923 4.170 0.000 0.000 0.248 34 I C 1.463 177.583 176.117 0.004 0.000 1.115 34 I CA 1.016 62.323 61.300 0.012 0.000 1.392 34 I CB -0.330 37.659 38.000 -0.018 0.000 1.065 34 I HN 0.175 nan 8.210 nan 0.000 0.418 35 D N 1.178 121.579 120.400 0.003 0.000 2.133 35 D HA -0.205 4.435 4.640 0.000 0.000 0.195 35 D C 2.260 178.567 176.300 0.012 0.000 0.997 35 D CA 1.740 55.742 54.000 0.004 0.000 0.840 35 D CB -0.210 40.596 40.800 0.010 0.000 0.947 35 D HN 0.382 nan 8.370 nan 0.000 0.452 36 A N 0.370 123.203 122.820 0.021 0.000 1.933 36 A HA -0.085 4.235 4.320 0.000 0.000 0.218 36 A C 2.239 179.846 177.584 0.039 0.000 1.175 36 A CA 0.830 52.883 52.037 0.028 0.000 0.628 36 A CB -0.543 18.474 19.000 0.029 0.000 0.814 36 A HN 0.243 nan 8.150 nan 0.000 0.444 37 L N -1.084 120.170 121.223 0.052 0.000 2.592 37 L HA 0.073 4.413 4.340 0.000 0.000 0.227 37 L C 2.311 179.201 176.870 0.033 0.000 1.127 37 L CA 0.049 54.941 54.840 0.087 0.000 0.884 37 L CB -0.166 41.986 42.059 0.156 0.000 1.065 37 L HN 0.295 nan 8.230 nan 0.000 0.457 38 R N 0.425 120.924 120.500 -0.002 0.000 2.096 38 R HA -0.110 4.230 4.340 0.000 0.000 0.235 38 R C 2.182 178.448 176.300 -0.057 0.000 1.127 38 R CA 1.876 57.950 56.100 -0.042 0.000 0.968 38 R CB -0.600 29.681 30.300 -0.032 0.000 0.861 38 R HN 0.111 nan 8.270 nan 0.000 0.440 39 S N 0.061 115.746 115.700 -0.026 0.000 2.368 39 S HA -0.033 4.437 4.470 0.000 0.000 0.224 39 S C 1.912 176.491 174.600 -0.034 0.000 1.029 39 S CA 1.068 59.252 58.200 -0.025 0.000 0.988 39 S CB -0.389 62.809 63.200 -0.003 0.000 0.838 39 S HN 0.556 nan 8.310 nan 0.000 0.462 40 A N 1.402 124.218 122.820 -0.006 0.000 1.877 40 A HA -0.018 4.302 4.320 0.000 0.000 0.216 40 A C 2.128 179.558 177.584 -0.257 0.000 1.186 40 A CA 1.168 53.212 52.037 0.013 0.000 0.620 40 A CB -0.787 18.346 19.000 0.220 0.000 0.822 40 A HN 0.437 nan 8.150 nan 0.000 0.443 41 L N -0.268 120.711 121.223 -0.406 0.000 2.012 41 L HA -0.236 4.104 4.340 0.000 0.000 0.210 41 L C 2.355 179.028 176.870 -0.328 0.000 1.073 41 L CA 1.455 55.920 54.840 -0.626 0.000 0.748 41 L CB -0.559 41.258 42.059 -0.403 0.000 0.891 41 L HN 0.376 nan 8.230 nan 0.000 0.431 42 N N -0.143 118.438 118.700 -0.198 0.000 2.188 42 N HA -0.149 4.591 4.740 0.000 0.000 0.184 42 N C 1.580 177.023 175.510 -0.113 0.000 1.018 42 N CA 1.027 53.995 53.050 -0.138 0.000 0.858 42 N CB -0.488 37.943 38.487 -0.093 0.000 0.989 42 N HN 0.293 nan 8.380 nan 0.000 0.426 43 N N 0.297 118.948 118.700 -0.083 0.000 2.244 43 N HA -0.106 4.634 4.740 0.000 0.000 0.183 43 N C 1.487 176.984 175.510 -0.021 0.000 1.016 43 N CA 0.423 53.449 53.050 -0.040 0.000 0.866 43 N CB -0.447 38.041 38.487 0.003 0.000 0.980 43 N HN 0.230 nan 8.380 nan 0.000 0.430 44 F N 1.066 120.894 119.950 -0.203 0.000 2.128 44 F HA 0.104 4.631 4.527 0.000 0.000 0.295 44 F C 1.920 177.599 175.800 -0.201 0.000 1.100 44 F CA 0.952 58.838 58.000 -0.189 0.000 1.260 44 F CB -0.211 38.627 39.000 -0.270 0.000 1.009 44 F HN -0.091 nan 8.300 nan 0.000 0.476 45 L N -0.263 120.773 121.223 -0.311 0.000 2.249 45 L HA -0.046 4.294 4.340 0.000 0.000 0.207 45 L C 2.384 179.087 176.870 -0.278 0.000 1.090 45 L CA 0.549 55.174 54.840 -0.358 0.000 0.802 45 L CB -0.583 41.368 42.059 -0.180 0.000 0.947 45 L HN 0.048 nan 8.230 nan 0.000 0.453 46 E N 0.433 120.513 120.200 -0.201 0.000 2.077 46 E HA -0.181 4.169 4.350 0.000 0.000 0.193 46 E C -0.467 176.032 176.600 -0.168 0.000 0.989 46 E CA 1.249 57.562 56.400 -0.145 0.000 0.800 46 E CB -1.338 28.300 29.700 -0.103 0.000 0.746 46 E HN 0.449 nan 8.360 nan 0.000 0.452 47 P HA -0.094 nan 4.420 nan 0.000 0.220 47 P C 1.624 178.762 177.300 -0.270 0.000 1.148 47 P CA 0.957 63.932 63.100 -0.209 0.000 0.803 47 P CB -0.094 31.478 31.700 -0.213 0.000 0.782 48 L N -1.580 119.409 121.223 -0.391 0.000 2.095 48 L HA -0.057 4.283 4.340 0.000 0.000 0.204 48 L C 2.289 179.004 176.870 -0.258 0.000 1.080 48 L CA 1.120 55.698 54.840 -0.437 0.000 0.759 48 L CB -0.985 40.688 42.059 -0.643 0.000 0.914 48 L HN -0.076 nan 8.230 nan 0.000 0.439 49 L N -0.494 120.611 121.223 -0.197 0.000 2.465 49 L HA -0.068 4.272 4.340 0.000 0.000 0.224 49 L C 2.601 179.408 176.870 -0.105 0.000 1.145 49 L CA 0.518 55.284 54.840 -0.123 0.000 0.834 49 L CB -0.433 41.597 42.059 -0.048 0.000 0.944 49 L HN 0.200 nan 8.230 nan 0.000 0.451 50 R N 0.600 121.031 120.500 -0.114 0.000 2.189 50 R HA -0.044 4.296 4.340 0.000 0.000 0.223 50 R C 0.419 176.668 176.300 -0.085 0.000 1.092 50 R CA 0.523 56.570 56.100 -0.089 0.000 0.989 50 R CB -0.065 30.183 30.300 -0.086 0.000 0.876 50 R HN 0.298 nan 8.270 nan 0.000 0.457 51 K N 1.616 121.955 120.400 -0.101 0.000 2.336 51 K HA -0.030 4.291 4.320 0.000 0.000 0.290 51 K C 0.753 177.301 176.600 -0.087 0.000 1.067 51 K CA -0.013 56.225 56.287 -0.083 0.000 0.962 51 K CB 0.804 33.255 32.500 -0.081 0.000 1.008 51 K HN 0.098 nan 8.250 nan 0.000 0.467 52 E N 2.667 122.823 120.200 -0.073 0.000 2.204 52 E HA -0.205 4.145 4.350 0.000 0.000 0.195 52 E C 0.777 177.312 176.600 -0.107 0.000 0.990 52 E CA 1.157 57.509 56.400 -0.081 0.000 0.821 52 E CB 0.250 29.912 29.700 -0.063 0.000 0.750 52 E HN 0.589 nan 8.360 nan 0.000 0.477 53 N N 0.735 119.373 118.700 -0.102 0.000 2.322 53 N HA -0.043 4.697 4.740 0.000 0.000 0.194 53 N C 0.515 175.915 175.510 -0.183 0.000 1.126 53 N CA -0.140 52.811 53.050 -0.165 0.000 0.845 53 N CB -0.349 38.086 38.487 -0.087 0.000 0.976 53 N HN 0.038 nan 8.380 nan 0.000 0.475 54 L N 1.566 122.708 121.223 -0.135 0.000 2.540 54 L HA 0.092 4.432 4.340 0.000 0.000 0.276 54 L C -0.020 176.739 176.870 -0.185 0.000 1.212 54 L CA 0.389 55.150 54.840 -0.131 0.000 0.893 54 L CB 0.194 42.160 42.059 -0.155 0.000 1.138 54 L HN -0.008 nan 8.230 nan 0.000 0.491 55 R N 5.139 125.553 120.500 -0.144 0.000 2.407 55 R HA 0.638 4.978 4.340 0.000 0.000 0.303 55 R C -0.951 175.225 176.300 -0.208 0.000 0.981 55 R CA -0.329 55.674 56.100 -0.162 0.000 0.905 55 R CB 1.013 31.272 30.300 -0.069 0.000 1.099 55 R HN 0.632 nan 8.270 nan 0.000 0.459 56 I N 4.303 124.685 120.570 -0.314 0.000 2.418 56 I HA 0.425 4.595 4.170 0.000 0.000 0.287 56 I C -0.392 175.597 176.117 -0.214 0.000 1.008 56 I CA -0.444 60.627 61.300 -0.382 0.000 1.104 56 I CB 1.443 38.906 38.000 -0.896 0.000 1.264 56 I HN 0.352 nan 8.210 nan 0.000 0.438 57 I N 6.766 127.265 120.570 -0.118 0.000 2.389 57 I HA 0.311 4.481 4.170 0.000 0.000 0.288 57 I C -0.818 175.290 176.117 -0.014 0.000 0.999 57 I CA -0.799 60.475 61.300 -0.044 0.000 1.129 57 I CB 1.828 39.804 38.000 -0.040 0.000 1.288 57 I HN 0.293 nan 8.210 nan 0.000 0.444 58 L N 5.800 127.055 121.223 0.053 0.000 2.265 58 L HA 0.446 4.786 4.340 0.000 0.000 0.288 58 L C 0.282 177.217 176.870 0.109 0.000 1.058 58 L CA 0.396 55.305 54.840 0.115 0.000 0.809 58 L CB 1.294 43.518 42.059 0.274 0.000 1.179 58 L HN 0.507 nan 8.230 nan 0.000 0.429 59 T N 2.322 116.922 114.554 0.078 0.000 2.886 59 T HA 0.873 5.223 4.350 0.000 0.000 0.292 59 T C -0.398 174.389 174.700 0.145 0.000 1.012 59 T CA -0.332 61.808 62.100 0.066 0.000 0.982 59 T CB 1.204 70.065 68.868 -0.012 0.000 1.018 59 T HN 0.766 nan 8.240 nan 0.000 0.451 60 G N 1.547 110.408 108.800 0.101 0.000 2.660 60 G HA2 0.738 4.698 3.960 0.000 0.000 0.290 60 G HA3 0.738 4.698 3.960 0.000 0.000 0.290 60 G C -1.525 173.343 174.900 -0.052 0.000 1.432 60 G CA -0.294 44.845 45.100 0.065 0.000 0.807 60 G HN 0.955 nan 8.290 nan 0.000 0.485 61 A N -0.640 122.125 122.820 -0.091 0.000 2.340 61 A HA 0.946 5.266 4.320 0.000 0.000 0.331 61 A C 1.124 178.558 177.584 -0.250 0.000 1.140 61 A CA 0.829 52.784 52.037 -0.137 0.000 0.801 61 A CB 0.870 19.819 19.000 -0.085 0.000 1.234 61 A HN 2.737 nan 8.150 nan 0.000 0.469 62 G N 1.168 109.783 108.800 -0.309 0.000 2.611 62 G HA2 -0.344 3.616 3.960 0.000 0.000 0.301 62 G HA3 -0.344 3.616 3.960 0.000 0.000 0.301 62 G C 1.178 175.490 174.900 -0.980 0.000 1.233 62 G CA 1.192 46.015 45.100 -0.461 0.000 0.993 62 G HN 1.358 nan 8.290 nan 0.000 0.553 63 T N 0.885 115.014 114.554 -0.709 0.000 2.685 63 T HA -0.138 4.212 4.350 0.000 0.000 0.268 63 T C 2.736 177.091 174.700 -0.576 0.000 1.034 63 T CA 2.489 64.198 62.100 -0.651 0.000 1.149 63 T CB -0.490 68.230 68.868 -0.246 0.000 0.860 63 T HN 0.558 nan 8.240 nan 0.000 0.449 64 S N 0.998 116.456 115.700 -0.404 0.000 2.419 64 S HA 0.006 4.476 4.470 0.000 0.000 0.233 64 S C 2.470 176.913 174.600 -0.262 0.000 1.016 64 S CA 0.771 58.807 58.200 -0.274 0.000 0.974 64 S CB -0.397 62.742 63.200 -0.102 0.000 0.786 64 S HN 0.611 nan 8.310 nan 0.000 0.492 65 A N 0.809 123.407 122.820 -0.370 0.000 2.019 65 A HA -0.001 4.319 4.320 0.000 0.000 0.219 65 A C 1.513 179.056 177.584 -0.070 0.000 1.164 65 A CA 1.088 52.994 52.037 -0.218 0.000 0.644 65 A CB -0.613 18.239 19.000 -0.246 0.000 0.805 65 A HN 0.482 nan 8.150 nan 0.000 0.449 66 F N -0.155 119.717 119.950 -0.131 0.000 2.615 66 F HA 0.126 4.653 4.527 0.000 0.000 0.297 66 F C 1.883 177.575 175.800 -0.180 0.000 1.124 66 F CA -0.648 57.260 58.000 -0.153 0.000 1.451 66 F CB -0.863 38.031 39.000 -0.177 0.000 1.103 66 F HN 0.141 nan 8.300 nan 0.000 0.569 67 I N 0.185 120.683 120.570 -0.120 0.000 2.099 67 I HA -0.254 3.916 4.170 0.000 0.000 0.239 67 I C 2.804 178.859 176.117 -0.103 0.000 1.066 67 I CA 1.767 62.910 61.300 -0.262 0.000 1.324 67 I CB -1.229 36.339 38.000 -0.719 0.000 1.037 67 I HN 0.190 nan 8.210 nan 0.000 0.401 68 G N 0.345 109.147 108.800 0.004 0.000 2.442 68 G HA2 -0.247 3.713 3.960 0.000 0.000 0.219 68 G HA3 -0.247 3.713 3.960 0.000 0.000 0.219 68 G C 1.248 176.188 174.900 0.066 0.000 1.141 68 G CA 0.974 46.133 45.100 0.098 0.000 0.763 68 G HN 0.311 nan 8.290 nan 0.000 0.554 69 D N 0.493 120.929 120.400 0.061 0.000 2.178 69 D HA -0.060 4.580 4.640 0.000 0.000 0.201 69 D C 2.494 178.805 176.300 0.018 0.000 0.980 69 D CA 0.543 54.572 54.000 0.048 0.000 0.842 69 D CB -0.047 40.784 40.800 0.053 0.000 0.948 69 D HN 0.409 nan 8.370 nan 0.000 0.472 70 I N 0.560 121.125 120.570 -0.009 0.000 2.333 70 I HA -0.104 4.066 4.170 0.000 0.000 0.246 70 I C 2.320 178.433 176.117 -0.006 0.000 1.106 70 I CA 0.763 62.041 61.300 -0.037 0.000 1.411 70 I CB -0.007 37.926 38.000 -0.111 0.000 1.082 70 I HN -0.007 nan 8.210 nan 0.000 0.420 71 I N -2.564 118.012 120.570 0.009 0.000 4.035 71 I HA 0.338 4.508 4.170 0.000 0.000 0.321 71 I C 2.356 178.528 176.117 0.091 0.000 1.289 71 I CA 0.376 61.713 61.300 0.062 0.000 1.236 71 I CB -0.100 37.923 38.000 0.038 0.000 1.076 71 I HN -0.069 nan 8.210 nan 0.000 0.418 72 A N 2.683 125.545 122.820 0.070 0.000 1.877 72 A HA 0.037 4.357 4.320 0.000 0.000 0.216 72 A C 0.186 177.800 177.584 0.051 0.000 1.186 72 A CA 1.739 53.812 52.037 0.061 0.000 0.620 72 A CB -1.885 17.180 19.000 0.109 0.000 0.822 72 A HN 0.377 nan 8.150 nan 0.000 0.443 73 P HA -0.179 nan 4.420 nan 0.000 0.215 73 P C 1.350 178.694 177.300 0.072 0.000 1.157 73 P CA 1.255 64.399 63.100 0.074 0.000 0.868 73 P CB -0.226 31.526 31.700 0.085 0.000 0.788 74 W N 0.388 121.656 121.300 -0.054 0.000 2.338 74 W HA -0.153 4.507 4.660 0.000 0.000 0.304 74 W C 1.952 178.413 176.519 -0.096 0.000 1.212 74 W CA 1.430 58.738 57.345 -0.061 0.000 1.264 74 W CB -0.963 28.453 29.460 -0.073 0.000 1.142 74 W HN -0.214 nan 8.180 nan 0.000 0.512 75 L N 0.333 121.454 121.223 -0.170 0.000 2.046 75 L HA -0.192 4.148 4.340 0.000 0.000 0.208 75 L C 2.744 179.309 176.870 -0.508 0.000 1.077 75 L CA 1.399 55.877 54.840 -0.604 0.000 0.747 75 L CB -1.333 40.103 42.059 -1.038 0.000 0.896 75 L HN 0.098 nan 8.230 nan 0.000 0.432 76 A N -0.916 121.780 122.820 -0.206 0.000 1.877 76 A HA -0.256 4.064 4.320 0.000 0.000 0.216 76 A C 2.545 180.086 177.584 -0.072 0.000 1.186 76 A CA 2.199 54.256 52.037 0.033 0.000 0.620 76 A CB -0.829 18.218 19.000 0.078 0.000 0.822 76 A HN 0.365 nan 8.150 nan 0.000 0.443 77 S N -1.481 114.131 115.700 -0.146 0.000 2.348 77 S HA -0.249 4.221 4.470 0.000 0.000 0.221 77 S C 2.033 176.484 174.600 -0.248 0.000 1.033 77 S CA 1.895 59.995 58.200 -0.166 0.000 1.010 77 S CB -0.537 62.570 63.200 -0.154 0.000 0.891 77 S HN 0.791 nan 8.310 nan 0.000 0.442 78 H N 0.502 119.230 119.070 -0.571 0.000 2.353 78 H HA -0.052 4.504 4.556 0.000 0.000 0.300 78 H C 2.302 177.416 175.328 -0.358 0.000 1.090 78 H CA 2.497 58.167 56.048 -0.630 0.000 1.327 78 H CB -0.450 28.537 29.762 -1.292 0.000 1.383 78 H HN 0.581 nan 8.280 nan 0.000 0.508 79 T N -3.994 110.417 114.554 -0.239 0.000 3.057 79 T HA 0.176 4.526 4.350 0.000 0.000 0.254 79 T C 1.819 176.475 174.700 -0.072 0.000 1.094 79 T CA 0.606 62.641 62.100 -0.109 0.000 1.088 79 T CB -0.194 68.735 68.868 0.101 0.000 0.934 79 T HN 0.594 nan 8.240 nan 0.000 0.497 80 G N 1.716 110.472 108.800 -0.074 0.000 2.155 80 G HA2 -0.223 3.737 3.960 0.000 0.000 0.257 80 G HA3 -0.223 3.737 3.960 0.000 0.000 0.257 80 G C 0.044 174.937 174.900 -0.012 0.000 0.983 80 G CA 0.361 45.431 45.100 -0.050 0.000 0.676 80 G HN 0.629 nan 8.290 nan 0.000 0.528 81 K N -0.204 120.231 120.400 0.058 0.000 2.168 81 K HA 0.341 4.661 4.320 0.000 0.000 0.239 81 K C 0.262 176.870 176.600 0.014 0.000 0.999 81 K CA -0.975 55.317 56.287 0.008 0.000 0.900 81 K CB 0.492 32.975 32.500 -0.029 0.000 1.111 81 K HN 0.217 nan 8.250 nan 0.000 0.452 82 N N 0.906 119.518 118.700 -0.147 0.000 3.245 82 N HA 0.149 4.889 4.740 0.000 0.000 0.296 82 N C -1.083 174.307 175.510 -0.201 0.000 1.254 82 N CA -0.170 52.799 53.050 -0.134 0.000 1.190 82 N CB -0.266 38.120 38.487 -0.168 0.000 1.460 82 N HN 0.206 nan 8.380 nan 0.000 0.538 83 F N 1.091 120.976 119.950 -0.109 0.000 2.410 83 F HA 0.339 4.867 4.527 0.000 0.000 0.348 83 F C 1.106 176.869 175.800 -0.061 0.000 1.106 83 F CA -0.431 57.501 58.000 -0.113 0.000 1.163 83 F CB 1.033 39.953 39.000 -0.132 0.000 1.129 83 F HN 0.149 nan 8.300 nan 0.000 0.516 84 S N 1.887 117.660 115.700 0.122 0.000 2.638 84 S HA 0.922 5.392 4.470 0.000 0.000 0.274 84 S C -1.263 173.387 174.600 0.083 0.000 1.157 84 S CA -0.999 57.255 58.200 0.090 0.000 0.826 84 S CB 1.695 64.927 63.200 0.053 0.000 1.139 84 S HN 0.852 nan 8.310 nan 0.000 0.474 85 A N 0.826 123.685 122.820 0.065 0.000 2.318 85 A HA 0.781 5.102 4.320 0.000 0.000 0.317 85 A C -1.067 176.511 177.584 -0.009 0.000 1.159 85 A CA -0.758 51.312 52.037 0.054 0.000 0.799 85 A CB 1.067 20.111 19.000 0.074 0.000 1.194 85 A HN 1.161 nan 8.150 nan 0.000 0.479 86 V N 4.378 124.257 119.914 -0.059 0.000 2.525 86 V HA 0.386 4.506 4.120 0.000 0.000 0.299 86 V C -2.576 173.424 176.094 -0.157 0.000 1.034 86 V CA -1.734 60.450 62.300 -0.193 0.000 0.863 86 V CB 1.868 33.488 31.823 -0.339 0.000 0.999 86 V HN 0.788 nan 8.190 nan 0.000 0.423 87 P HA 0.111 nan 4.420 nan 0.000 0.269 87 P C 1.247 178.477 177.300 -0.117 0.000 1.209 87 P CA 0.087 63.128 63.100 -0.098 0.000 0.776 87 P CB 0.531 32.187 31.700 -0.073 0.000 0.876 88 T N -1.508 113.002 114.554 -0.074 0.000 2.803 88 T HA -0.207 4.143 4.350 0.000 0.000 0.269 88 T C 1.557 176.224 174.700 -0.055 0.000 1.052 88 T CA 2.098 64.161 62.100 -0.062 0.000 1.136 88 T CB -1.711 67.135 68.868 -0.037 0.000 0.864 88 T HN 0.514 nan 8.240 nan 0.000 0.467 89 T N 0.118 114.643 114.554 -0.047 0.000 2.833 89 T HA -0.128 4.222 4.350 0.000 0.000 0.269 89 T C 1.583 176.275 174.700 -0.013 0.000 1.054 89 T CA 1.372 63.462 62.100 -0.018 0.000 1.135 89 T CB -0.512 68.352 68.868 -0.008 0.000 0.869 89 T HN 0.294 nan 8.240 nan 0.000 0.466 90 D N 1.287 121.649 120.400 -0.065 0.000 2.137 90 D HA 0.120 4.760 4.640 0.000 0.000 0.202 90 D C 2.207 178.482 176.300 -0.043 0.000 0.970 90 D CA 0.543 54.502 54.000 -0.068 0.000 0.837 90 D CB -0.315 40.314 40.800 -0.284 0.000 0.981 90 D HN 0.350 nan 8.370 nan 0.000 0.475 91 L N 0.443 121.586 121.223 -0.133 0.000 2.083 91 L HA -0.133 4.207 4.340 0.000 0.000 0.209 91 L C 2.453 179.285 176.870 -0.063 0.000 1.083 91 L CA 0.654 55.439 54.840 -0.092 0.000 0.752 91 L CB -0.290 41.695 42.059 -0.124 0.000 0.899 91 L HN -0.053 nan 8.230 nan 0.000 0.433 92 V N -0.384 119.515 119.914 -0.025 0.000 2.453 92 V HA -0.210 3.910 4.120 0.000 0.000 0.247 92 V C 2.643 178.777 176.094 0.068 0.000 1.048 92 V CA 2.194 64.503 62.300 0.015 0.000 1.049 92 V CB -0.632 31.210 31.823 0.031 0.000 0.672 92 V HN 0.667 nan 8.190 nan 0.000 0.457 93 T N -3.221 111.382 114.554 0.081 0.000 3.009 93 T HA 0.020 4.370 4.350 0.000 0.000 0.258 93 T C 0.991 175.774 174.700 0.138 0.000 1.063 93 T CA 0.726 62.900 62.100 0.122 0.000 1.139 93 T CB -0.112 68.823 68.868 0.113 0.000 0.890 93 T HN 0.453 nan 8.240 nan 0.000 0.471 94 N N 2.385 121.157 118.700 0.121 0.000 2.642 94 N HA 0.249 4.990 4.740 0.000 0.000 0.308 94 N C -2.895 172.610 175.510 -0.009 0.000 1.914 94 N CA -0.945 52.167 53.050 0.104 0.000 0.893 94 N CB 1.748 40.334 38.487 0.166 0.000 1.322 94 N HN 0.399 nan 8.380 nan 0.000 0.490 98 Y N 0.235 120.466 120.300 -0.115 0.000 2.494 98 Y HA 0.435 4.985 4.550 0.000 0.000 0.271 98 Y C 0.667 176.498 175.900 -0.115 0.000 1.113 98 Y CA -0.084 57.956 58.100 -0.101 0.000 1.240 98 Y CB 1.145 39.540 38.460 -0.107 0.000 1.268 98 Y HN -0.218 nan 8.280 nan 0.000 0.510 99 L N 2.093 123.274 121.223 -0.070 0.000 2.257 99 L HA 0.336 4.676 4.340 0.000 0.000 0.290 99 L C -0.265 176.612 176.870 0.012 0.000 1.044 99 L CA -0.472 54.319 54.840 -0.081 0.000 0.810 99 L CB 0.627 42.519 42.059 -0.279 0.000 1.193 99 L HN 0.088 nan 8.230 nan 0.000 0.425 100 N N 5.201 123.922 118.700 0.035 0.000 2.485 100 N HA 0.278 5.018 4.740 0.000 0.000 0.243 100 N C -1.961 173.546 175.510 -0.006 0.000 0.987 100 N CA -1.992 51.069 53.050 0.019 0.000 0.940 100 N CB 1.792 40.299 38.487 0.033 0.000 1.122 100 N HN 0.214 nan 8.380 nan 0.000 0.509 101 P HA 0.017 nan 4.420 nan 0.000 0.225 101 P C 0.571 177.817 177.300 -0.089 0.000 1.148 101 P CA 0.595 63.682 63.100 -0.021 0.000 0.779 101 P CB 0.314 32.004 31.700 -0.016 0.000 0.780 102 A N -1.575 121.123 122.820 -0.204 0.000 2.169 102 A HA -0.016 4.304 4.320 0.000 0.000 0.212 102 A C 0.659 178.040 177.584 -0.339 0.000 1.153 102 A CA 0.787 52.638 52.037 -0.309 0.000 0.756 102 A CB -0.648 18.087 19.000 -0.441 0.000 0.813 102 A HN 0.192 nan 8.150 nan 0.000 0.471 103 H N -1.418 117.647 119.070 -0.007 0.000 2.797 103 H HA 0.435 4.991 4.556 0.000 0.000 0.372 103 H C -2.946 172.374 175.328 -0.013 0.000 1.168 103 H CA -2.642 53.398 56.048 -0.013 0.000 1.163 103 H CB 0.657 30.406 29.762 -0.021 0.000 1.778 103 H HN -0.044 nan 8.280 nan 0.000 0.551 104 P HA 0.076 nan 4.420 nan 0.000 0.269 104 P C -0.557 176.783 177.300 0.067 0.000 1.209 104 P CA -0.361 62.794 63.100 0.092 0.000 0.776 104 P CB 0.670 32.444 31.700 0.124 0.000 0.876 105 L N 3.282 124.530 121.223 0.040 0.000 2.385 105 L HA 0.597 4.937 4.340 0.000 0.000 0.273 105 L C -1.630 175.252 176.870 0.021 0.000 0.990 105 L CA -0.912 53.925 54.840 -0.006 0.000 0.821 105 L CB 1.746 43.779 42.059 -0.043 0.000 1.279 105 L HN 0.121 nan 8.230 nan 0.000 0.412 106 L N 5.559 126.767 121.223 -0.026 0.000 2.298 106 L HA 0.583 4.923 4.340 0.000 0.000 0.284 106 L C -1.476 175.351 176.870 -0.071 0.000 1.013 106 L CA -0.341 54.486 54.840 -0.020 0.000 0.824 106 L CB 1.349 43.380 42.059 -0.047 0.000 1.221 106 L HN 0.689 nan 8.230 nan 0.000 0.418 107 L N 6.777 127.948 121.223 -0.086 0.000 2.262 107 L HA 0.534 4.874 4.340 0.000 0.000 0.288 107 L C -0.632 176.247 176.870 0.014 0.000 1.035 107 L CA 0.064 54.875 54.840 -0.048 0.000 0.820 107 L CB 0.754 42.792 42.059 -0.035 0.000 1.204 107 L HN 0.541 nan 8.230 nan 0.000 0.424 108 I N 4.305 124.852 120.570 -0.040 0.000 2.291 108 I HA 0.238 4.409 4.170 0.000 0.000 0.292 108 I C 0.064 175.991 176.117 -0.316 0.000 1.064 108 I CA 0.039 61.258 61.300 -0.136 0.000 1.269 108 I CB 0.618 38.539 38.000 -0.132 0.000 1.418 108 I HN 0.542 nan 8.210 nan 0.000 0.485 109 S N 6.447 121.989 115.700 -0.264 0.000 2.422 109 S HA 0.516 4.986 4.470 0.000 0.000 0.308 109 S C -0.425 174.003 174.600 -0.288 0.000 1.097 109 S CA -0.476 57.600 58.200 -0.206 0.000 1.099 109 S CB 0.323 63.493 63.200 -0.050 0.000 0.976 109 S HN 0.219 nan 8.310 nan 0.000 0.471 110 F N 1.910 121.874 119.950 0.023 0.000 2.404 110 F HA 0.667 5.194 4.527 0.000 0.000 0.345 110 F C 1.044 176.827 175.800 -0.028 0.000 1.110 110 F CA -0.517 57.484 58.000 0.002 0.000 1.130 110 F CB 1.490 40.481 39.000 -0.014 0.000 1.129 110 F HN 0.621 nan 8.300 nan 0.000 0.500 111 G N 2.990 111.881 108.800 0.151 0.000 2.635 111 G HA2 0.273 4.233 3.960 0.000 0.000 0.295 111 G HA3 0.273 4.233 3.960 0.000 0.000 0.295 111 G C -0.039 174.856 174.900 -0.008 0.000 1.359 111 G CA -0.854 44.273 45.100 0.045 0.000 1.232 111 G HN 0.661 nan 8.290 nan 0.000 0.597 112 R N 1.386 121.861 120.500 -0.041 0.000 2.075 112 R HA -0.123 4.217 4.340 0.000 0.000 0.230 112 R C 2.589 178.740 176.300 -0.248 0.000 1.140 112 R CA 2.768 58.805 56.100 -0.106 0.000 0.928 112 R CB -0.285 29.985 30.300 -0.050 0.000 0.834 112 R HN 0.621 nan 8.270 nan 0.000 0.429 113 S N -1.142 114.465 115.700 -0.155 0.000 2.436 113 S HA 0.084 4.554 4.470 0.000 0.000 0.228 113 S C 1.542 176.074 174.600 -0.114 0.000 1.014 113 S CA 0.753 58.861 58.200 -0.153 0.000 0.950 113 S CB 0.025 63.228 63.200 0.004 0.000 0.784 113 S HN 0.746 nan 8.310 nan 0.000 0.504 114 G N 1.696 110.453 108.800 -0.072 0.000 2.175 114 G HA2 -0.274 3.686 3.960 0.000 0.000 0.265 114 G HA3 -0.274 3.686 3.960 0.000 0.000 0.265 114 G C 0.547 175.434 174.900 -0.021 0.000 0.979 114 G CA 0.520 45.599 45.100 -0.035 0.000 0.663 114 G HN 0.574 nan 8.290 nan 0.000 0.533 115 N N -0.189 118.500 118.700 -0.018 0.000 2.171 115 N HA 0.162 4.902 4.740 0.000 0.000 0.212 115 N C 0.799 176.305 175.510 -0.007 0.000 1.184 115 N CA 0.644 53.690 53.050 -0.008 0.000 0.888 115 N CB 0.828 39.317 38.487 0.003 0.000 1.038 115 N HN 0.464 nan 8.380 nan 0.000 0.517 116 S N 2.181 117.874 115.700 -0.010 0.000 2.563 116 S HA 0.069 4.539 4.470 0.000 0.000 0.294 116 S C -1.311 173.283 174.600 -0.009 0.000 1.279 116 S CA -0.787 57.407 58.200 -0.010 0.000 1.069 116 S CB 1.067 64.257 63.200 -0.017 0.000 0.828 116 S HN -0.022 nan 8.310 nan 0.000 0.497 117 P HA -0.103 nan 4.420 nan 0.000 0.216 117 P C 0.917 178.214 177.300 -0.006 0.000 1.153 117 P CA 1.379 64.475 63.100 -0.007 0.000 0.858 117 P CB 0.064 31.760 31.700 -0.007 0.000 0.789 118 E N -0.917 119.280 120.200 -0.005 0.000 2.150 118 E HA -0.093 4.257 4.350 0.000 0.000 0.193 118 E C 2.104 178.697 176.600 -0.011 0.000 0.985 118 E CA 1.115 57.512 56.400 -0.005 0.000 0.814 118 E CB -0.665 29.031 29.700 -0.006 0.000 0.752 118 E HN 0.160 nan 8.360 nan 0.000 0.466 119 S N 0.077 115.769 115.700 -0.014 0.000 2.348 119 S HA -0.142 4.328 4.470 0.000 0.000 0.221 119 S C 2.134 176.721 174.600 -0.022 0.000 1.033 119 S CA 1.166 59.356 58.200 -0.016 0.000 1.010 119 S CB -0.231 62.960 63.200 -0.015 0.000 0.891 119 S HN 0.073 nan 8.310 nan 0.000 0.442 120 V N 2.002 121.902 119.914 -0.022 0.000 2.358 120 V HA -0.160 3.960 4.120 0.000 0.000 0.246 120 V C 2.629 178.711 176.094 -0.021 0.000 1.047 120 V CA 1.619 63.901 62.300 -0.030 0.000 1.035 120 V CB -1.238 30.570 31.823 -0.024 0.000 0.658 120 V HN 0.531 nan 8.190 nan 0.000 0.452 121 A N 0.112 122.928 122.820 -0.007 0.000 1.933 121 A HA -0.120 4.201 4.320 0.000 0.000 0.218 121 A C 2.425 180.010 177.584 0.001 0.000 1.175 121 A CA 2.088 54.130 52.037 0.008 0.000 0.628 121 A CB -0.752 18.261 19.000 0.020 0.000 0.814 121 A HN 0.568 nan 8.150 nan 0.000 0.444 122 A N -0.604 122.210 122.820 -0.011 0.000 1.902 122 A HA 0.007 4.327 4.320 0.000 0.000 0.217 122 A C 2.227 179.814 177.584 0.005 0.000 1.181 122 A CA 1.748 53.772 52.037 -0.021 0.000 0.623 122 A CB -0.896 18.088 19.000 -0.026 0.000 0.818 122 A HN 0.378 nan 8.150 nan 0.000 0.443 123 V N 0.098 120.012 119.914 0.001 0.000 2.295 123 V HA -0.281 3.839 4.120 0.000 0.000 0.246 123 V C 2.426 178.527 176.094 0.011 0.000 1.049 123 V CA 2.364 64.662 62.300 -0.005 0.000 1.024 123 V CB -0.844 30.878 31.823 -0.167 0.000 0.648 123 V HN 0.650 nan 8.190 nan 0.000 0.447 124 E N -0.078 120.119 120.200 -0.005 0.000 2.077 124 E HA -0.193 4.158 4.350 0.000 0.000 0.193 124 E C 2.245 178.885 176.600 0.067 0.000 0.989 124 E CA 1.256 57.671 56.400 0.024 0.000 0.800 124 E CB -0.212 29.505 29.700 0.027 0.000 0.746 124 E HN 0.486 nan 8.360 nan 0.000 0.452 125 L N 0.599 121.852 121.223 0.050 0.000 2.046 125 L HA -0.196 4.144 4.340 0.000 0.000 0.208 125 L C 2.589 179.502 176.870 0.073 0.000 1.077 125 L CA 0.997 55.866 54.840 0.048 0.000 0.747 125 L CB -0.470 41.527 42.059 -0.104 0.000 0.896 125 L HN 0.156 nan 8.230 nan 0.000 0.432 126 A N 0.254 123.098 122.820 0.039 0.000 1.883 126 A HA -0.247 4.073 4.320 0.000 0.000 0.217 126 A C 2.073 179.724 177.584 0.111 0.000 1.186 126 A CA 2.116 54.191 52.037 0.063 0.000 0.624 126 A CB -0.639 18.420 19.000 0.097 0.000 0.822 126 A HN 0.442 nan 8.150 nan 0.000 0.444 127 N N -0.272 118.514 118.700 0.143 0.000 2.120 127 N HA -0.160 4.580 4.740 0.000 0.000 0.188 127 N C 1.937 177.496 175.510 0.082 0.000 1.024 127 N CA 1.595 54.714 53.050 0.114 0.000 0.852 127 N CB -0.452 38.100 38.487 0.108 0.000 1.003 127 N HN 0.676 nan 8.380 nan 0.000 0.424 128 Q N -0.870 118.997 119.800 0.111 0.000 2.079 128 Q HA -0.033 4.307 4.340 0.000 0.000 0.200 128 Q C 1.555 177.575 176.000 0.034 0.000 0.974 128 Q CA 1.089 56.941 55.803 0.083 0.000 0.840 128 Q CB -0.099 28.713 28.738 0.125 0.000 0.898 128 Q HN 0.308 nan 8.270 nan 0.000 0.430 129 F N -0.298 119.596 119.950 -0.093 0.000 2.270 129 F HA -0.018 4.509 4.527 0.000 0.000 0.295 129 F C 0.775 176.529 175.800 -0.076 0.000 1.087 129 F CA 0.385 58.319 58.000 -0.109 0.000 1.365 129 F CB 0.572 39.473 39.000 -0.164 0.000 1.056 129 F HN -0.233 nan 8.300 nan 0.000 0.506 130 V N 1.736 121.719 119.914 0.115 0.000 2.313 130 V HA 0.186 4.306 4.120 0.000 0.000 0.278 130 V C -1.619 174.462 176.094 -0.021 0.000 1.017 130 V CA -1.393 60.927 62.300 0.034 0.000 0.823 130 V CB 1.193 33.025 31.823 0.014 0.000 1.010 130 V HN -0.072 nan 8.190 nan 0.000 0.443 131 P HA -0.140 nan 4.420 nan 0.000 0.215 131 P C 0.571 177.816 177.300 -0.093 0.000 1.153 131 P CA 1.034 64.103 63.100 -0.051 0.000 0.853 131 P CB 0.437 32.113 31.700 -0.041 0.000 0.788 132 E N -0.590 119.545 120.200 -0.108 0.000 2.103 132 E HA 0.294 4.644 4.350 0.000 0.000 0.254 132 E C -1.436 174.963 176.600 -0.336 0.000 0.940 132 E CA -0.567 55.710 56.400 -0.205 0.000 0.771 132 E CB -0.036 29.622 29.700 -0.071 0.000 1.153 132 E HN -0.000 nan 8.360 nan 0.000 0.428 133 C N 5.208 124.199 119.300 -0.516 0.000 2.441 133 C HA 0.625 5.085 4.460 0.000 0.000 0.318 133 C C -1.397 173.179 174.990 -0.690 0.000 1.222 133 C CA -0.407 58.339 59.018 -0.452 0.000 1.474 133 C CB 0.048 27.655 27.740 -0.220 0.000 2.125 133 C HN 0.720 nan 8.230 nan 0.000 0.479 134 Y N 3.506 123.666 120.300 -0.233 0.000 2.570 134 Y HA 0.649 5.199 4.550 0.000 0.000 0.345 134 Y C 0.396 176.090 175.900 -0.344 0.000 1.014 134 Y CA -0.780 57.255 58.100 -0.110 0.000 1.063 134 Y CB 1.368 39.819 38.460 -0.015 0.000 1.272 134 Y HN 0.586 nan 8.280 nan 0.000 0.477 135 H N 1.994 121.300 119.070 0.393 0.000 2.771 135 H HA 0.464 5.021 4.556 0.000 0.000 0.361 135 H C -1.613 173.870 175.328 0.257 0.000 1.108 135 H CA -0.795 55.389 56.048 0.226 0.000 1.201 135 H CB 2.953 32.774 29.762 0.098 0.000 1.681 135 H HN 0.531 nan 8.280 nan 0.000 0.534 136 L N 5.158 126.556 121.223 0.293 0.000 2.470 136 L HA 0.357 4.698 4.340 0.000 0.000 0.253 136 L C -2.756 174.173 176.870 0.099 0.000 1.163 136 L CA -1.486 53.491 54.840 0.229 0.000 0.932 136 L CB 1.024 43.279 42.059 0.326 0.000 1.213 136 L HN 0.290 nan 8.230 nan 0.000 0.485 137 P HA 0.235 nan 4.420 nan 0.000 0.271 137 P C -0.771 176.543 177.300 0.023 0.000 1.216 137 P CA 0.396 63.495 63.100 -0.003 0.000 0.771 137 P CB 0.688 32.386 31.700 -0.004 0.000 0.864 138 I N 2.356 122.916 120.570 -0.016 0.000 2.411 138 I HA 0.415 4.585 4.170 0.000 0.000 0.284 138 I C 0.220 176.414 176.117 0.129 0.000 1.012 138 I CA -0.086 61.267 61.300 0.089 0.000 1.119 138 I CB 1.780 39.869 38.000 0.148 0.000 1.261 138 I HN 0.247 nan 8.210 nan 0.000 0.448 139 T N 3.966 118.576 114.554 0.093 0.000 2.894 139 T HA 0.292 4.642 4.350 0.000 0.000 0.309 139 T C -0.027 174.643 174.700 -0.051 0.000 1.208 139 T CA -0.348 61.771 62.100 0.031 0.000 1.016 139 T CB 1.330 70.219 68.868 0.035 0.000 1.192 139 T HN 0.618 nan 8.240 nan 0.000 0.491 140 C N 2.965 122.186 119.300 -0.131 0.000 2.906 140 C HA 0.475 4.935 4.460 0.000 0.000 0.274 140 C C 0.610 175.400 174.990 -0.334 0.000 1.257 140 C CA -0.499 58.402 59.018 -0.194 0.000 1.695 140 C CB -1.681 25.960 27.740 -0.165 0.000 1.958 140 C HN 0.727 nan 8.230 nan 0.000 0.619 141 N N 0.992 119.487 118.700 -0.342 0.000 2.504 141 N HA 0.104 4.844 4.740 0.000 0.000 0.280 141 N C 0.697 176.053 175.510 -0.257 0.000 1.052 141 N CA -0.074 52.794 53.050 -0.304 0.000 0.887 141 N CB 0.785 39.069 38.487 -0.337 0.000 1.323 141 N HN 0.148 nan 8.380 nan 0.000 0.509 142 E N 2.983 123.002 120.200 -0.301 0.000 2.204 142 E HA -0.082 4.268 4.350 0.000 0.000 0.195 142 E C 0.403 176.932 176.600 -0.120 0.000 0.990 142 E CA 0.842 56.977 56.400 -0.440 0.000 0.821 142 E CB 0.248 29.740 29.700 -0.348 0.000 0.750 142 E HN 0.620 nan 8.360 nan 0.000 0.477 143 A N 0.509 123.297 122.820 -0.052 0.000 2.387 143 A HA 0.367 4.687 4.320 0.000 0.000 0.234 143 A C 1.073 178.671 177.584 0.023 0.000 1.253 143 A CA 0.371 52.414 52.037 0.011 0.000 0.894 143 A CB 0.008 19.011 19.000 0.005 0.000 0.963 143 A HN 0.198 nan 8.150 nan 0.000 0.508 144 G N -1.846 106.963 108.800 0.015 0.000 2.539 144 G HA2 0.426 4.386 3.960 0.000 0.000 0.258 144 G HA3 0.426 4.386 3.960 0.000 0.000 0.258 144 G C 1.115 176.034 174.900 0.032 0.000 1.202 144 G CA 0.102 45.209 45.100 0.012 0.000 0.851 144 G HN 0.506 nan 8.290 nan 0.000 0.556 145 A N 1.054 123.878 122.820 0.007 0.000 1.883 145 A HA -0.078 4.242 4.320 0.000 0.000 0.217 145 A C 2.416 179.989 177.584 -0.020 0.000 1.186 145 A CA 1.531 53.562 52.037 -0.010 0.000 0.624 145 A CB -0.529 18.459 19.000 -0.021 0.000 0.822 145 A HN 0.539 nan 8.150 nan 0.000 0.444 146 L N -1.917 119.300 121.223 -0.011 0.000 1.990 146 L HA -0.181 4.159 4.340 0.000 0.000 0.213 146 L C 2.358 179.218 176.870 -0.017 0.000 1.072 146 L CA 2.186 57.012 54.840 -0.023 0.000 0.755 146 L CB -1.205 40.852 42.059 -0.004 0.000 0.889 146 L HN 0.573 nan 8.230 nan 0.000 0.432 147 Y N -0.455 119.791 120.300 -0.090 0.000 2.163 147 Y HA -0.251 4.299 4.550 0.000 0.000 0.288 147 Y C 2.651 178.487 175.900 -0.106 0.000 1.136 147 Y CA 1.715 59.754 58.100 -0.103 0.000 1.147 147 Y CB -0.023 38.379 38.460 -0.098 0.000 0.987 147 Y HN 0.250 nan 8.280 nan 0.000 0.509 148 Q N 0.054 119.850 119.800 -0.006 0.000 2.123 148 Q HA -0.142 4.198 4.340 0.000 0.000 0.199 148 Q C 1.807 177.730 176.000 -0.129 0.000 0.966 148 Q CA 1.202 56.967 55.803 -0.064 0.000 0.845 148 Q CB -0.459 28.283 28.738 0.006 0.000 0.907 148 Q HN 0.548 nan 8.270 nan 0.000 0.439 149 N N 0.727 119.356 118.700 -0.118 0.000 2.244 149 N HA -0.079 4.661 4.740 0.000 0.000 0.183 149 N C 1.596 177.006 175.510 -0.166 0.000 1.016 149 N CA 1.224 54.198 53.050 -0.126 0.000 0.866 149 N CB -0.144 38.270 38.487 -0.122 0.000 0.980 149 N HN 0.214 nan 8.380 nan 0.000 0.430 150 A N 1.742 124.430 122.820 -0.220 0.000 1.872 150 A HA -0.034 4.286 4.320 0.000 0.000 0.214 150 A C 2.214 179.621 177.584 -0.295 0.000 1.187 150 A CA 0.919 52.809 52.037 -0.245 0.000 0.614 150 A CB -0.665 18.167 19.000 -0.279 0.000 0.826 150 A HN 0.399 nan 8.150 nan 0.000 0.442 151 I N -2.589 117.738 120.570 -0.404 0.000 2.394 151 I HA -0.166 4.004 4.170 0.000 0.000 0.251 151 I C 1.311 177.299 176.117 -0.215 0.000 1.136 151 I CA 1.912 62.983 61.300 -0.382 0.000 1.425 151 I CB -0.609 37.111 38.000 -0.467 0.000 1.079 151 I HN 0.058 nan 8.210 nan 0.000 0.425 152 N N 1.289 119.888 118.700 -0.167 0.000 2.512 152 N HA 0.025 4.765 4.740 0.000 0.000 0.183 152 N C 0.087 175.554 175.510 -0.072 0.000 1.073 152 N CA 0.457 53.447 53.050 -0.101 0.000 0.911 152 N CB 0.037 38.474 38.487 -0.083 0.000 0.964 152 N HN 0.393 nan 8.380 nan 0.000 0.447 153 S N -0.102 115.552 115.700 -0.077 0.000 2.501 153 S HA 0.231 4.701 4.470 0.000 0.000 0.301 153 S C 0.192 174.798 174.600 0.011 0.000 1.096 153 S CA -0.783 57.401 58.200 -0.026 0.000 1.063 153 S CB 2.008 65.195 63.200 -0.021 0.000 1.042 153 S HN 0.081 nan 8.310 nan 0.000 0.494 154 D N 1.611 122.042 120.400 0.052 0.000 2.269 154 D HA -0.091 4.549 4.640 0.000 0.000 0.208 154 D C 1.334 177.760 176.300 0.211 0.000 0.963 154 D CA 0.561 54.622 54.000 0.102 0.000 0.864 154 D CB -0.041 40.814 40.800 0.091 0.000 0.936 154 D HN 0.533 nan 8.370 nan 0.000 0.505 155 N N 0.626 119.461 118.700 0.225 0.000 2.362 155 N HA 0.111 4.851 4.740 0.000 0.000 0.204 155 N C -0.495 175.329 175.510 0.524 0.000 1.166 155 N CA -0.143 53.143 53.050 0.393 0.000 0.831 155 N CB 0.218 38.814 38.487 0.183 0.000 1.008 155 N HN 0.033 nan 8.380 nan 0.000 0.472 156 A N -0.239 122.746 122.820 0.275 0.000 2.475 156 A HA 0.710 5.030 4.320 0.000 0.000 0.301 156 A C -1.929 175.416 177.584 -0.398 0.000 1.059 156 A CA -0.800 51.276 52.037 0.065 0.000 0.710 156 A CB 1.308 20.330 19.000 0.038 0.000 1.288 156 A HN 0.232 nan 8.150 nan 0.000 0.408 157 F N 1.505 120.969 119.950 -0.809 0.000 2.562 157 F HA 0.662 5.189 4.527 0.000 0.000 0.319 157 F C 0.038 175.604 175.800 -0.390 0.000 1.154 157 F CA -0.189 57.344 58.000 -0.778 0.000 0.931 157 F CB 1.569 39.816 39.000 -1.256 0.000 1.198 157 F HN 0.863 nan 8.300 nan 0.000 0.444 158 A N 5.626 128.088 122.820 -0.596 0.000 2.312 158 A HA 0.763 5.083 4.320 0.000 0.000 0.326 158 A C -2.007 175.482 177.584 -0.158 0.000 1.172 158 A CA -0.646 51.206 52.037 -0.309 0.000 0.821 158 A CB 1.381 20.097 19.000 -0.474 0.000 1.166 158 A HN 0.756 nan 8.150 nan 0.000 0.493 159 L N 2.466 123.757 121.223 0.114 0.000 2.325 159 L HA 0.659 4.999 4.340 0.000 0.000 0.281 159 L C -0.741 176.227 176.870 0.164 0.000 1.004 159 L CA -0.451 54.492 54.840 0.172 0.000 0.823 159 L CB 1.354 43.530 42.059 0.194 0.000 1.236 159 L HN 0.734 nan 8.230 nan 0.000 0.415 163 A N 1.524 124.310 122.820 -0.058 0.000 1.948 163 A HA -0.213 4.107 4.320 0.000 0.000 0.220 163 A C 1.611 179.173 177.584 -0.037 0.000 1.177 163 A CA 2.121 54.132 52.037 -0.043 0.000 0.636 163 A CB -0.485 18.487 19.000 -0.046 0.000 0.815 163 A HN 0.745 nan 8.150 nan 0.000 0.449 164 E N 0.519 120.657 120.200 -0.103 0.000 2.409 164 E HA -0.143 4.207 4.350 0.000 0.000 0.198 164 E C 1.381 177.937 176.600 -0.073 0.000 1.024 164 E CA 1.555 57.859 56.400 -0.160 0.000 0.861 164 E CB -1.118 28.318 29.700 -0.440 0.000 0.788 164 E HN 0.643 nan 8.360 nan 0.000 0.521 165 T N -2.337 112.206 114.554 -0.018 0.000 3.129 165 T HA -0.035 4.315 4.350 0.000 0.000 0.251 165 T C 0.719 175.497 174.700 0.131 0.000 1.117 165 T CA -0.154 62.005 62.100 0.098 0.000 1.034 165 T CB -0.918 68.002 68.868 0.087 0.000 0.968 165 T HN 0.346 nan 8.240 nan 0.000 0.526 166 H N 2.248 121.309 119.070 -0.014 0.000 3.198 166 H HA 0.163 4.719 4.556 0.000 0.000 0.255 166 H C -0.654 174.647 175.328 -0.044 0.000 1.729 166 H CA -1.088 54.938 56.048 -0.037 0.000 1.495 166 H CB -0.361 29.360 29.762 -0.068 0.000 1.807 166 H HN 0.225 nan 8.280 nan 0.000 0.554 167 D N 2.982 123.483 120.400 0.168 0.000 2.487 167 D HA -0.067 4.573 4.640 0.000 0.000 0.243 167 D C 1.122 177.402 176.300 -0.032 0.000 1.154 167 D CA 0.358 54.401 54.000 0.072 0.000 0.876 167 D CB 0.875 41.723 40.800 0.079 0.000 1.161 167 D HN 0.664 nan 8.370 nan 0.000 0.478 168 R N 1.744 122.144 120.500 -0.166 0.000 2.127 168 R HA 0.067 4.407 4.340 0.000 0.000 0.217 168 R C 1.371 177.622 176.300 -0.081 0.000 1.074 168 R CA 0.239 56.152 56.100 -0.312 0.000 0.991 168 R CB -0.025 29.746 30.300 -0.882 0.000 0.895 168 R HN 0.373 nan 8.270 nan 0.000 0.450 169 G N 0.519 109.358 108.800 0.066 0.000 2.414 169 G HA2 -0.113 3.847 3.960 0.000 0.000 0.236 169 G HA3 -0.113 3.847 3.960 0.000 0.000 0.236 169 G C 0.316 175.316 174.900 0.167 0.000 1.293 169 G CA -0.366 44.846 45.100 0.187 0.000 0.869 169 G HN 0.140 nan 8.290 nan 0.000 0.556 170 F N 2.875 122.865 119.950 0.066 0.000 2.063 170 F HA -0.057 4.470 4.527 0.000 0.000 0.298 170 F C 1.967 177.794 175.800 0.046 0.000 1.109 170 F CA 1.686 59.716 58.000 0.049 0.000 1.212 170 F CB -0.275 38.756 39.000 0.052 0.000 0.973 170 F HN 0.567 nan 8.300 nan 0.000 0.480 174 S N 2.437 118.231 115.700 0.157 0.000 2.423 174 S HA -0.067 4.403 4.470 0.000 0.000 0.231 174 S C 2.251 176.992 174.600 0.236 0.000 1.014 174 S CA 1.889 60.243 58.200 0.256 0.000 0.965 174 S CB -1.024 62.389 63.200 0.356 0.000 0.785 174 S HN 1.071 nan 8.310 nan 0.000 0.495 175 S N 2.638 118.430 115.700 0.154 0.000 2.348 175 S HA -0.078 4.392 4.470 0.000 0.000 0.221 175 S C 1.902 176.545 174.600 0.071 0.000 1.033 175 S CA 0.963 59.224 58.200 0.101 0.000 1.010 175 S CB -1.046 62.187 63.200 0.055 0.000 0.891 175 S HN 0.662 nan 8.310 nan 0.000 0.442 176 I N 2.775 123.366 120.570 0.035 0.000 2.179 176 I HA -0.222 3.948 4.170 0.000 0.000 0.242 176 I C 2.654 178.763 176.117 -0.013 0.000 1.088 176 I CA 2.092 63.366 61.300 -0.044 0.000 1.357 176 I CB -0.781 37.169 38.000 -0.082 0.000 1.051 176 I HN 0.579 nan 8.210 nan 0.000 0.409 177 T N -1.553 113.078 114.554 0.129 0.000 2.821 177 T HA -0.054 4.296 4.350 0.000 0.000 0.267 177 T C 1.207 176.037 174.700 0.218 0.000 1.046 177 T CA 1.206 63.441 62.100 0.225 0.000 1.139 177 T CB -1.222 67.992 68.868 0.577 0.000 0.871 177 T HN 0.368 nan 8.240 nan 0.000 0.454 182 S N -0.382 115.223 115.700 -0.157 0.000 2.356 182 S HA -0.204 4.266 4.470 0.000 0.000 0.223 182 S C 1.872 176.491 174.600 0.032 0.000 1.032 182 S CA 1.574 59.740 58.200 -0.056 0.000 1.005 182 S CB -0.733 62.489 63.200 0.036 0.000 0.867 182 S HN 0.856 nan 8.310 nan 0.000 0.449 183 C N 1.758 121.152 119.300 0.157 0.000 2.429 183 C HA 0.004 4.464 4.460 0.000 0.000 0.277 183 C C 2.476 177.623 174.990 0.262 0.000 1.262 183 C CA 0.592 59.795 59.018 0.309 0.000 1.733 183 C CB -1.623 26.411 27.740 0.491 0.000 2.010 183 C HN 0.559 nan 8.230 nan 0.000 0.483 184 L N 1.078 122.371 121.223 0.116 0.000 2.012 184 L HA -0.162 4.178 4.340 0.000 0.000 0.210 184 L C 2.945 179.838 176.870 0.038 0.000 1.073 184 L CA 1.928 56.815 54.840 0.078 0.000 0.748 184 L CB -0.716 41.304 42.059 -0.064 0.000 0.891 184 L HN 0.445 nan 8.230 nan 0.000 0.431 185 A N -0.821 121.953 122.820 -0.077 0.000 1.969 185 A HA -0.095 4.225 4.320 0.000 0.000 0.218 185 A C 2.309 179.846 177.584 -0.078 0.000 1.169 185 A CA 1.330 53.307 52.037 -0.100 0.000 0.635 185 A CB -0.610 18.288 19.000 -0.170 0.000 0.810 185 A HN 0.204 nan 8.150 nan 0.000 0.445 186 V N -1.628 118.223 119.914 -0.104 0.000 2.358 186 V HA -0.187 3.933 4.120 0.000 0.000 0.246 186 V C 2.059 177.913 176.094 -0.401 0.000 1.047 186 V CA 1.958 64.074 62.300 -0.306 0.000 1.035 186 V CB -0.759 30.780 31.823 -0.473 0.000 0.658 186 V HN 0.596 nan 8.190 nan 0.000 0.452 187 F N -0.415 119.574 119.950 0.064 0.000 2.717 187 F HA 0.497 5.024 4.527 0.000 0.000 0.295 187 F C 1.308 177.147 175.800 0.064 0.000 1.117 187 F CA 0.634 58.685 58.000 0.085 0.000 1.361 187 F CB 0.093 39.163 39.000 0.118 0.000 1.112 187 F HN 0.072 nan 8.300 nan 0.000 0.594 188 A N 0.627 123.560 122.820 0.189 0.000 3.253 188 A HA 0.392 4.712 4.320 0.000 0.000 0.290 188 A C -1.797 175.853 177.584 0.110 0.000 0.950 188 A CA -0.816 51.319 52.037 0.163 0.000 0.986 188 A CB -0.386 18.681 19.000 0.111 0.000 1.104 188 A HN -0.066 nan 8.150 nan 0.000 0.481 189 P HA -0.193 nan 4.420 nan 0.000 0.222 189 P C 1.137 178.467 177.300 0.050 0.000 1.147 189 P CA 1.253 64.370 63.100 0.028 0.000 0.790 189 P CB 0.237 31.937 31.700 0.001 0.000 0.780 190 E N -0.138 120.114 120.200 0.087 0.000 2.268 190 E HA -0.094 4.256 4.350 0.000 0.000 0.195 190 E C 0.971 177.638 176.600 0.112 0.000 0.995 190 E CA 1.385 57.843 56.400 0.097 0.000 0.836 190 E CB -1.165 28.605 29.700 0.116 0.000 0.763 190 E HN 0.168 nan 8.360 nan 0.000 0.491 191 T N 0.387 115.016 114.554 0.125 0.000 3.085 191 T HA 0.240 4.590 4.350 0.000 0.000 0.241 191 T C 0.654 175.380 174.700 0.044 0.000 0.988 191 T CA -0.012 62.156 62.100 0.113 0.000 1.117 191 T CB 0.500 69.469 68.868 0.169 0.000 0.978 191 T HN 0.027 nan 8.240 nan 0.000 0.454 192 I N 4.315 124.899 120.570 0.024 0.000 2.359 192 I HA 0.480 4.650 4.170 0.000 0.000 0.284 192 I C -0.680 175.406 176.117 -0.051 0.000 1.018 192 I CA -0.758 60.520 61.300 -0.037 0.000 1.173 192 I CB 0.207 38.137 38.000 -0.117 0.000 1.326 192 I HN 0.397 nan 8.210 nan 0.000 0.462 193 N N 2.332 121.020 118.700 -0.019 0.000 2.972 193 N HA 0.226 4.967 4.740 0.000 0.000 0.262 193 N C 0.470 175.992 175.510 0.019 0.000 1.478 193 N CA -0.533 52.505 53.050 -0.019 0.000 0.841 193 N CB 0.598 39.088 38.487 0.004 0.000 1.512 193 N HN 0.172 nan 8.380 nan 0.000 0.548 194 S N -1.790 113.921 115.700 0.019 0.000 2.507 194 S HA -0.123 4.347 4.470 0.000 0.000 0.235 194 S C 0.959 175.606 174.600 0.078 0.000 0.988 194 S CA 0.700 58.932 58.200 0.053 0.000 0.944 194 S CB -0.357 62.866 63.200 0.040 0.000 0.762 194 S HN 0.511 nan 8.310 nan 0.000 0.526 195 Q N 1.607 121.444 119.800 0.061 0.000 2.063 195 Q HA 0.009 4.349 4.340 0.000 0.000 0.194 195 Q C 2.736 178.771 176.000 0.058 0.000 0.974 195 Q CA 2.057 57.896 55.803 0.060 0.000 0.827 195 Q CB -1.356 27.408 28.738 0.044 0.000 0.902 195 Q HN 0.832 nan 8.270 nan 0.000 0.462 196 T N -1.053 113.528 114.554 0.045 0.000 2.833 196 T HA -0.120 4.230 4.350 0.000 0.000 0.269 196 T C 1.684 176.372 174.700 -0.020 0.000 1.054 196 T CA 0.921 63.029 62.100 0.012 0.000 1.135 196 T CB -0.476 68.393 68.868 0.002 0.000 0.869 196 T HN 0.069 nan 8.240 nan 0.000 0.466 197 F N 2.019 121.881 119.950 -0.147 0.000 2.604 197 F HA 0.304 4.831 4.527 0.000 0.000 0.298 197 F C 2.436 178.168 175.800 -0.113 0.000 1.131 197 F CA -0.185 57.685 58.000 -0.216 0.000 1.457 197 F CB -0.214 38.635 39.000 -0.252 0.000 1.095 197 F HN 0.019 nan 8.300 nan 0.000 0.574 198 R N 0.083 120.610 120.500 0.045 0.000 2.127 198 R HA -0.172 4.169 4.340 0.000 0.000 0.238 198 R C 1.687 178.010 176.300 0.038 0.000 1.134 198 R CA 1.609 57.767 56.100 0.095 0.000 0.975 198 R CB -0.437 29.958 30.300 0.158 0.000 0.865 198 R HN 0.255 nan 8.270 nan 0.000 0.447 199 D N -0.140 120.237 120.400 -0.038 0.000 2.144 199 D HA -0.108 4.532 4.640 0.000 0.000 0.200 199 D C 1.922 178.233 176.300 0.018 0.000 0.978 199 D CA 1.033 55.045 54.000 0.020 0.000 0.833 199 D CB -0.079 40.748 40.800 0.046 0.000 0.961 199 D HN 0.050 nan 8.370 nan 0.000 0.470 200 V N 1.584 121.268 119.914 -0.384 0.000 2.323 200 V HA -0.181 3.939 4.120 0.000 0.000 0.244 200 V C 2.619 178.577 176.094 -0.227 0.000 1.041 200 V CA 1.658 63.655 62.300 -0.506 0.000 1.025 200 V CB -0.910 29.981 31.823 -1.553 0.000 0.656 200 V HN 0.155 nan 8.190 nan 0.000 0.451 201 A N 0.253 122.906 122.820 -0.278 0.000 1.892 201 A HA -0.298 4.022 4.320 0.000 0.000 0.218 201 A C 1.983 179.576 177.584 0.014 0.000 1.188 201 A CA 2.291 54.247 52.037 -0.135 0.000 0.631 201 A CB -0.774 17.949 19.000 -0.461 0.000 0.822 201 A HN 0.540 nan 8.150 nan 0.000 0.447 202 D N -0.978 119.536 120.400 0.189 0.000 2.123 202 D HA -0.157 4.483 4.640 0.000 0.000 0.196 202 D C 2.098 178.471 176.300 0.120 0.000 0.992 202 D CA 1.389 55.534 54.000 0.242 0.000 0.833 202 D CB -0.337 40.566 40.800 0.171 0.000 0.954 202 D HN 0.503 nan 8.370 nan 0.000 0.455 203 R N 0.001 120.557 120.500 0.094 0.000 2.075 203 R HA -0.071 4.269 4.340 0.000 0.000 0.232 203 R C 2.197 178.510 176.300 0.021 0.000 1.126 203 R CA 1.091 57.214 56.100 0.038 0.000 0.963 203 R CB -0.289 30.016 30.300 0.007 0.000 0.858 203 R HN 0.194 nan 8.270 nan 0.000 0.435 204 C N 0.250 119.583 119.300 0.056 0.000 2.440 204 C HA -0.039 4.421 4.460 0.000 0.000 0.278 204 C C 2.576 177.552 174.990 -0.024 0.000 1.295 204 C CA 0.535 59.572 59.018 0.032 0.000 1.738 204 C CB -0.605 27.242 27.740 0.179 0.000 1.987 204 C HN 0.548 nan 8.230 nan 0.000 0.492 205 Q N 1.749 121.549 119.800 -0.000 0.000 2.061 205 Q HA -0.140 4.200 4.340 0.000 0.000 0.204 205 Q C 2.188 178.203 176.000 0.025 0.000 0.984 205 Q CA 2.474 58.296 55.803 0.031 0.000 0.846 205 Q CB -0.480 28.347 28.738 0.147 0.000 0.902 205 Q HN 0.609 nan 8.270 nan 0.000 0.421 206 A N -0.050 122.785 122.820 0.025 0.000 1.933 206 A HA -0.145 4.175 4.320 0.000 0.000 0.218 206 A C 2.140 179.725 177.584 0.000 0.000 1.175 206 A CA 1.495 53.541 52.037 0.014 0.000 0.628 206 A CB -0.719 18.288 19.000 0.012 0.000 0.814 206 A HN 0.490 nan 8.150 nan 0.000 0.444 207 I N -0.379 120.168 120.570 -0.038 0.000 2.179 207 I HA -0.259 3.911 4.170 0.000 0.000 0.242 207 I C 2.389 178.455 176.117 -0.086 0.000 1.088 207 I CA 1.172 62.406 61.300 -0.111 0.000 1.357 207 I CB -0.333 37.490 38.000 -0.296 0.000 1.051 207 I HN 0.295 nan 8.210 nan 0.000 0.409 208 L N -0.055 121.143 121.223 -0.042 0.000 2.046 208 L HA -0.208 4.132 4.340 0.000 0.000 0.208 208 L C 2.622 179.573 176.870 0.135 0.000 1.077 208 L CA 1.557 56.450 54.840 0.089 0.000 0.747 208 L CB -0.983 41.137 42.059 0.101 0.000 0.896 208 L HN 0.281 nan 8.230 nan 0.000 0.432 209 T N -0.736 113.852 114.554 0.058 0.000 2.746 209 T HA -0.172 4.178 4.350 0.000 0.000 0.267 209 T C 2.092 176.824 174.700 0.055 0.000 1.039 209 T CA 1.615 63.739 62.100 0.039 0.000 1.142 209 T CB -0.260 68.620 68.868 0.019 0.000 0.866 209 T HN 0.542 nan 8.240 nan 0.000 0.444 210 S N 1.644 117.379 115.700 0.059 0.000 2.442 210 S HA 0.007 4.477 4.470 0.000 0.000 0.236 210 S C 1.805 176.470 174.600 0.108 0.000 1.007 210 S CA 0.764 59.008 58.200 0.074 0.000 0.965 210 S CB -0.726 62.523 63.200 0.081 0.000 0.773 210 S HN 0.504 nan 8.310 nan 0.000 0.504 211 L N 1.162 122.475 121.223 0.150 0.000 2.591 211 L HA 0.307 4.647 4.340 0.000 0.000 0.228 211 L C 1.895 178.920 176.870 0.259 0.000 1.133 211 L CA 0.089 55.066 54.840 0.229 0.000 0.880 211 L CB -1.296 40.921 42.059 0.263 0.000 1.033 211 L HN 0.610 nan 8.230 nan 0.000 0.450 212 G N 2.243 111.120 108.800 0.128 0.000 2.611 212 G HA2 -0.434 3.526 3.960 0.000 0.000 0.301 212 G HA3 -0.434 3.526 3.960 0.000 0.000 0.301 212 G C 0.425 175.256 174.900 -0.116 0.000 1.233 212 G CA 0.536 45.650 45.100 0.024 0.000 0.993 212 G HN 0.545 nan 8.290 nan 0.000 0.553 213 D N -0.034 120.301 120.400 -0.107 0.000 2.328 213 D HA 0.278 4.918 4.640 0.000 0.000 0.226 213 D C 1.328 177.552 176.300 -0.126 0.000 1.066 213 D CA 0.756 54.614 54.000 -0.238 0.000 0.861 213 D CB -0.175 40.558 40.800 -0.112 0.000 0.912 213 D HN 0.729 nan 8.370 nan 0.000 0.521 214 F N -0.316 119.652 119.950 0.031 0.000 2.619 214 F HA -0.324 4.204 4.527 0.000 0.000 0.425 214 F C 2.047 177.899 175.800 0.087 0.000 0.575 214 F CA 0.466 58.492 58.000 0.042 0.000 1.289 214 F CB -2.444 36.574 39.000 0.030 0.000 1.859 214 F HN 0.230 nan 8.300 nan 0.000 0.280 215 S N -0.137 115.717 115.700 0.255 0.000 2.419 215 S HA -0.203 4.267 4.470 0.000 0.000 0.235 215 S C 1.380 176.174 174.600 0.323 0.000 1.019 215 S CA 1.656 60.005 58.200 0.248 0.000 0.982 215 S CB -0.446 62.848 63.200 0.157 0.000 0.789 215 S HN 0.676 nan 8.310 nan 0.000 0.490 216 E N 0.956 121.297 120.200 0.235 0.000 2.511 216 E HA 0.202 4.552 4.350 0.000 0.000 0.196 216 E C 1.368 177.951 176.600 -0.029 0.000 1.066 216 E CA 0.193 56.704 56.400 0.186 0.000 0.871 216 E CB -0.449 29.325 29.700 0.124 0.000 0.863 216 E HN 0.754 nan 8.360 nan 0.000 0.520 217 G N 0.694 109.460 108.800 -0.057 0.000 2.162 217 G HA2 -0.399 3.561 3.960 0.000 0.000 0.260 217 G HA3 -0.399 3.561 3.960 0.000 0.000 0.260 217 G C 0.936 175.727 174.900 -0.182 0.000 0.976 217 G CA 0.212 45.080 45.100 -0.388 0.000 0.655 217 G HN 0.237 nan 8.290 nan 0.000 0.533 218 V N -2.640 117.224 119.914 -0.084 0.000 0.575 218 V HA -0.426 3.694 4.120 0.000 0.000 0.092 218 V C 1.820 177.893 176.094 -0.034 0.000 1.919 218 V CA 3.098 65.335 62.300 -0.105 0.000 3.435 218 V CB -1.744 29.900 31.823 -0.298 0.000 0.726 218 V HN 0.759 nan 8.190 nan 0.000 0.753 219 F N 2.241 122.254 119.950 0.105 0.000 2.746 219 F HA 0.602 5.129 4.527 0.000 0.000 0.297 219 F C 1.341 177.240 175.800 0.166 0.000 1.113 219 F CA 0.966 58.953 58.000 -0.022 0.000 1.367 219 F CB 0.488 39.217 39.000 -0.452 0.000 1.111 219 F HN 0.947 nan 8.300 nan 0.000 0.590 220 G N -0.675 108.275 108.800 0.250 0.000 2.408 220 G HA2 -0.022 3.938 3.960 0.000 0.000 0.682 220 G HA3 -0.022 3.938 3.960 0.000 0.000 0.682 220 G C -1.771 173.048 174.900 -0.135 0.000 1.303 220 G CA -1.341 43.793 45.100 0.057 0.000 0.966 220 G HN -0.065 nan 8.290 nan 0.000 0.560 221 Y N -0.031 120.284 120.300 0.024 0.000 2.387 221 Y HA 0.804 5.354 4.550 0.000 0.000 0.336 221 Y C 0.768 176.385 175.900 -0.472 0.000 1.067 221 Y CA 0.141 58.094 58.100 -0.244 0.000 1.114 221 Y CB 2.168 40.317 38.460 -0.519 0.000 1.208 221 Y HN 1.530 nan 8.280 nan 0.000 0.458 222 A N 2.668 125.016 122.820 -0.787 0.000 2.590 222 A HA 0.513 4.833 4.320 0.000 0.000 0.294 222 A C -2.915 174.070 177.584 -0.998 0.000 1.046 222 A CA -1.468 50.014 52.037 -0.926 0.000 0.684 222 A CB 1.087 19.347 19.000 -1.234 0.000 1.279 222 A HN 0.445 nan 8.150 nan 0.000 0.415 223 P HA 0.204 nan 4.420 nan 0.000 0.237 223 P C -0.582 176.654 177.300 -0.106 0.000 1.723 223 P CA -0.088 62.867 63.100 -0.242 0.000 0.882 223 P CB -1.187 30.454 31.700 -0.099 0.000 1.810 224 W N 0.179 121.546 121.300 0.111 0.000 2.158 224 W HA 0.319 4.979 4.660 0.000 0.000 0.339 224 W C 0.916 177.502 176.519 0.112 0.000 1.294 224 W CA -0.689 56.718 57.345 0.104 0.000 1.231 224 W CB 0.086 29.615 29.460 0.115 0.000 1.143 224 W HN -0.083 nan 8.180 nan 0.000 0.571 225 K N 0.871 121.484 120.400 0.356 0.000 2.425 225 K HA 0.226 4.546 4.320 0.000 0.000 0.201 225 K C 0.187 176.940 176.600 0.254 0.000 1.128 225 K CA -0.004 56.440 56.287 0.261 0.000 1.000 225 K CB 0.560 33.169 32.500 0.182 0.000 0.961 225 K HN 0.384 nan 8.250 nan 0.000 0.555 226 R N 0.760 121.417 120.500 0.262 0.000 2.628 226 R HA 0.479 4.819 4.340 0.000 0.000 0.288 226 R C -1.361 175.034 176.300 0.158 0.000 0.980 226 R CA -0.542 55.721 56.100 0.273 0.000 0.891 226 R CB 2.459 32.937 30.300 0.296 0.000 1.188 226 R HN -0.024 nan 8.270 nan 0.000 0.450 227 I N 2.355 123.005 120.570 0.132 0.000 2.498 227 I HA 0.439 4.609 4.170 0.000 0.000 0.290 227 I C -1.371 174.748 176.117 0.004 0.000 1.032 227 I CA -0.976 60.276 61.300 -0.081 0.000 1.073 227 I CB 1.917 39.819 38.000 -0.162 0.000 1.251 227 I HN 0.377 nan 8.210 nan 0.000 0.426 228 V N 8.223 128.019 119.914 -0.197 0.000 2.487 228 V HA 0.514 4.634 4.120 0.000 0.000 0.298 228 V C -1.523 174.274 176.094 -0.496 0.000 1.028 228 V CA -0.222 61.967 62.300 -0.185 0.000 0.860 228 V CB 1.644 33.359 31.823 -0.179 0.000 0.991 228 V HN 0.647 nan 8.190 nan 0.000 0.427 229 Y N 6.250 126.367 120.300 -0.305 0.000 2.342 229 Y HA 0.688 5.238 4.550 0.000 0.000 0.334 229 Y C 0.110 175.685 175.900 -0.543 0.000 1.067 229 Y CA -0.576 57.206 58.100 -0.531 0.000 1.128 229 Y CB 1.764 39.916 38.460 -0.514 0.000 1.200 229 Y HN 0.465 nan 8.280 nan 0.000 0.464 230 L N 2.917 123.819 121.223 -0.535 0.000 2.385 230 L HA 0.890 5.230 4.340 0.000 0.000 0.273 230 L C -0.026 176.612 176.870 -0.387 0.000 0.990 230 L CA -0.770 53.809 54.840 -0.434 0.000 0.821 230 L CB 2.206 43.981 42.059 -0.475 0.000 1.279 230 L HN 0.806 nan 8.230 nan 0.000 0.412 231 G N 0.807 109.487 108.800 -0.200 0.000 2.746 231 G HA2 0.487 4.447 3.960 0.000 0.000 0.297 231 G HA3 0.487 4.447 3.960 0.000 0.000 0.297 231 G C -1.339 173.550 174.900 -0.020 0.000 1.426 231 G CA -0.331 44.718 45.100 -0.086 0.000 0.989 231 G HN 0.405 nan 8.290 nan 0.000 0.520 232 S N 0.154 115.863 115.700 0.015 0.000 2.584 232 S HA 0.642 5.112 4.470 0.000 0.000 0.273 232 S C 1.356 175.989 174.600 0.056 0.000 1.311 232 S CA 0.828 59.051 58.200 0.039 0.000 1.034 232 S CB 1.066 64.303 63.200 0.063 0.000 0.939 232 S HN 2.075 nan 8.310 nan 0.000 0.513 233 G N 2.779 111.611 108.800 0.052 0.000 2.651 233 G HA2 -0.328 3.632 3.960 0.000 0.000 0.315 233 G HA3 -0.328 3.632 3.960 0.000 0.000 0.315 233 G C 1.150 176.080 174.900 0.051 0.000 1.258 233 G CA 0.384 45.519 45.100 0.059 0.000 1.002 233 G HN 1.200 nan 8.290 nan 0.000 0.551 234 G N -0.274 108.560 108.800 0.056 0.000 2.448 234 G HA2 0.073 4.033 3.960 0.000 0.000 0.219 234 G HA3 0.073 4.033 3.960 0.000 0.000 0.219 234 G C 1.887 176.798 174.900 0.019 0.000 1.127 234 G CA 1.307 46.428 45.100 0.036 0.000 0.766 234 G HN 0.741 nan 8.290 nan 0.000 0.552 235 L N -0.121 121.130 121.223 0.047 0.000 2.265 235 L HA -0.100 4.240 4.340 0.000 0.000 0.215 235 L C 2.851 179.752 176.870 0.051 0.000 1.117 235 L CA 0.938 55.822 54.840 0.073 0.000 0.782 235 L CB -0.326 41.798 42.059 0.108 0.000 0.914 235 L HN 0.337 nan 8.230 nan 0.000 0.441 236 Q N 0.343 120.151 119.800 0.014 0.000 2.170 236 Q HA -0.180 4.160 4.340 0.000 0.000 0.203 236 Q C 2.184 178.123 176.000 -0.100 0.000 0.976 236 Q CA 1.608 57.404 55.803 -0.012 0.000 0.858 236 Q CB -0.145 28.610 28.738 0.028 0.000 0.907 236 Q HN 0.545 nan 8.270 nan 0.000 0.433 237 G N 0.201 108.939 108.800 -0.103 0.000 2.418 237 G HA2 -0.253 3.707 3.960 0.000 0.000 0.217 237 G HA3 -0.253 3.707 3.960 0.000 0.000 0.217 237 G C 1.419 176.193 174.900 -0.211 0.000 1.158 237 G CA 0.847 45.832 45.100 -0.190 0.000 0.771 237 G HN 0.485 nan 8.290 nan 0.000 0.545 238 A N 1.270 124.040 122.820 -0.083 0.000 1.902 238 A HA 0.259 4.579 4.320 0.000 0.000 0.217 238 A C 2.846 180.454 177.584 0.041 0.000 1.181 238 A CA 2.259 54.289 52.037 -0.011 0.000 0.623 238 A CB -0.884 18.151 19.000 0.058 0.000 0.818 238 A HN 0.822 nan 8.150 nan 0.000 0.443 239 A N -0.292 122.546 122.820 0.029 0.000 1.917 239 A HA -0.237 4.084 4.320 0.000 0.000 0.219 239 A C 2.273 179.697 177.584 -0.266 0.000 1.182 239 A CA 1.992 53.929 52.037 -0.166 0.000 0.633 239 A CB -0.524 18.379 19.000 -0.163 0.000 0.819 239 A HN 0.567 nan 8.150 nan 0.000 0.448 240 R N -0.614 119.590 120.500 -0.493 0.000 2.075 240 R HA -0.179 4.161 4.340 0.000 0.000 0.232 240 R C 2.201 178.024 176.300 -0.794 0.000 1.126 240 R CA 1.761 57.257 56.100 -1.006 0.000 0.963 240 R CB -0.223 29.084 30.300 -1.655 0.000 0.858 240 R HN 0.538 nan 8.270 nan 0.000 0.435 241 E N 0.280 120.134 120.200 -0.577 0.000 2.077 241 E HA -0.127 4.223 4.350 0.000 0.000 0.193 241 E C 1.725 178.253 176.600 -0.120 0.000 0.989 241 E CA 2.136 58.464 56.400 -0.120 0.000 0.800 241 E CB -0.197 29.524 29.700 0.035 0.000 0.746 241 E HN 0.221 nan 8.360 nan 0.000 0.452 242 S N 0.175 115.718 115.700 -0.261 0.000 2.356 242 S HA -0.144 4.327 4.470 0.000 0.000 0.223 242 S C 2.036 176.490 174.600 -0.243 0.000 1.032 242 S CA 1.150 59.076 58.200 -0.456 0.000 1.005 242 S CB -0.607 61.873 63.200 -1.200 0.000 0.867 242 S HN 0.533 nan 8.310 nan 0.000 0.449 243 A N 1.320 124.078 122.820 -0.104 0.000 1.877 243 A HA -0.058 4.262 4.320 0.000 0.000 0.216 243 A C 2.130 179.784 177.584 0.116 0.000 1.186 243 A CA 1.420 53.564 52.037 0.178 0.000 0.620 243 A CB -0.745 18.384 19.000 0.216 0.000 0.822 243 A HN 0.409 nan 8.150 nan 0.000 0.443 244 L N -0.427 120.830 121.223 0.058 0.000 2.083 244 L HA -0.125 4.215 4.340 0.000 0.000 0.209 244 L C 2.167 179.111 176.870 0.123 0.000 1.083 244 L CA 1.949 56.857 54.840 0.114 0.000 0.752 244 L CB -0.463 41.715 42.059 0.199 0.000 0.899 244 L HN 0.169 nan 8.230 nan 0.000 0.433 245 K N -0.756 119.707 120.400 0.105 0.000 2.032 245 K HA -0.144 4.177 4.320 0.000 0.000 0.209 245 K C 2.171 178.855 176.600 0.141 0.000 1.048 245 K CA 1.684 58.039 56.287 0.113 0.000 0.927 245 K CB -1.066 31.488 32.500 0.090 0.000 0.712 245 K HN 0.356 nan 8.250 nan 0.000 0.441 246 V N 1.276 121.296 119.914 0.176 0.000 2.548 246 V HA -0.162 3.958 4.120 0.000 0.000 0.249 246 V C 2.250 178.426 176.094 0.137 0.000 1.055 246 V CA 0.898 63.303 62.300 0.175 0.000 1.065 246 V CB -0.226 31.767 31.823 0.284 0.000 0.681 246 V HN 0.125 nan 8.190 nan 0.000 0.462 247 L N 0.544 121.845 121.223 0.129 0.000 1.989 247 L HA -0.206 4.135 4.340 0.000 0.000 0.211 247 L C 2.453 179.397 176.870 0.122 0.000 1.071 247 L CA 2.446 57.347 54.840 0.102 0.000 0.749 247 L CB -0.816 41.291 42.059 0.081 0.000 0.890 247 L HN 0.429 nan 8.230 nan 0.000 0.431 248 E N -0.827 119.473 120.200 0.166 0.000 2.038 248 E HA -0.236 4.114 4.350 0.000 0.000 0.195 248 E C 2.197 178.912 176.600 0.191 0.000 1.000 248 E CA 1.642 58.193 56.400 0.251 0.000 0.803 248 E CB -0.264 29.649 29.700 0.355 0.000 0.750 248 E HN 0.481 nan 8.360 nan 0.000 0.448 249 L N 0.461 121.781 121.223 0.161 0.000 2.313 249 L HA -0.038 4.302 4.340 0.000 0.000 0.214 249 L C 2.401 179.315 176.870 0.072 0.000 1.119 249 L CA 1.140 56.052 54.840 0.119 0.000 0.809 249 L CB -0.302 41.823 42.059 0.109 0.000 0.933 249 L HN 0.243 nan 8.230 nan 0.000 0.449 250 T N -3.172 111.427 114.554 0.074 0.000 3.144 250 T HA 0.363 4.713 4.350 0.000 0.000 0.249 250 T C 1.083 175.814 174.700 0.052 0.000 1.089 250 T CA 0.265 62.404 62.100 0.065 0.000 0.989 250 T CB 0.172 69.090 68.868 0.083 0.000 0.992 250 T HN 0.277 nan 8.240 nan 0.000 0.540 251 A N 0.379 123.224 122.820 0.041 0.000 2.745 251 A HA 0.110 4.430 4.320 0.000 0.000 0.296 251 A C 1.800 179.406 177.584 0.037 0.000 1.500 251 A CA 0.975 53.024 52.037 0.020 0.000 0.766 251 A CB -2.303 16.692 19.000 -0.008 0.000 1.030 251 A HN 2.172 nan 8.150 nan 0.000 0.489 252 G N -1.706 107.127 108.800 0.054 0.000 2.184 252 G HA2 -0.373 3.587 3.960 0.000 0.000 0.264 252 G HA3 -0.373 3.587 3.960 0.000 0.000 0.264 252 G C 0.799 175.733 174.900 0.057 0.000 0.975 252 G CA 1.366 46.497 45.100 0.051 0.000 0.642 252 G HN 1.010 nan 8.290 nan 0.000 0.536 253 K N -1.164 119.276 120.400 0.067 0.000 2.155 253 K HA 0.163 4.483 4.320 0.000 0.000 0.203 253 K C 0.960 177.624 176.600 0.107 0.000 1.052 253 K CA 0.694 57.029 56.287 0.079 0.000 0.948 253 K CB 0.134 32.680 32.500 0.077 0.000 0.728 253 K HN 0.334 nan 8.250 nan 0.000 0.448 254 L N 1.410 122.705 121.223 0.120 0.000 2.257 254 L HA 0.292 4.632 4.340 0.000 0.000 0.290 254 L C -0.687 176.239 176.870 0.093 0.000 1.044 254 L CA -0.620 54.311 54.840 0.152 0.000 0.810 254 L CB 0.482 42.658 42.059 0.196 0.000 1.193 254 L HN 0.009 nan 8.230 nan 0.000 0.425 255 A N 4.701 127.571 122.820 0.082 0.000 2.477 255 A HA 0.651 4.971 4.320 0.000 0.000 0.246 255 A C 0.018 177.520 177.584 -0.137 0.000 1.078 255 A CA 0.319 52.328 52.037 -0.046 0.000 0.770 255 A CB -0.120 18.919 19.000 0.065 0.000 1.011 255 A HN 1.114 nan 8.150 nan 0.000 0.494 256 A N 2.001 124.579 122.820 -0.404 0.000 2.414 256 A HA 0.856 5.176 4.320 0.000 0.000 0.306 256 A C -0.905 176.330 177.584 -0.582 0.000 1.054 256 A CA -0.446 51.431 52.037 -0.267 0.000 0.724 256 A CB 0.813 19.823 19.000 0.016 0.000 1.267 256 A HN 0.759 nan 8.150 nan 0.000 0.418 257 F N 0.186 120.197 119.950 0.102 0.000 2.629 257 F HA 0.736 5.263 4.527 0.000 0.000 0.316 257 F C -0.387 175.461 175.800 0.080 0.000 1.081 257 F CA -0.568 57.457 58.000 0.040 0.000 0.954 257 F CB 1.960 40.947 39.000 -0.020 0.000 1.337 257 F HN 0.694 nan 8.300 nan 0.000 0.474 258 Y N -1.206 119.184 120.300 0.151 0.000 2.588 258 Y HA 0.856 5.406 4.550 0.000 0.000 0.343 258 Y C -1.559 174.339 175.900 -0.003 0.000 1.065 258 Y CA -1.045 57.055 58.100 -0.001 0.000 1.038 258 Y CB 2.043 40.460 38.460 -0.071 0.000 1.297 258 Y HN 0.602 nan 8.280 nan 0.000 0.467 259 D N -0.272 120.141 120.400 0.021 0.000 2.769 259 D HA 0.297 4.937 4.640 0.000 0.000 0.309 259 D C -1.410 174.884 176.300 -0.010 0.000 1.315 259 D CA -0.291 53.717 54.000 0.013 0.000 0.780 259 D CB 2.133 42.966 40.800 0.055 0.000 1.312 259 D HN 0.767 nan 8.370 nan 0.000 0.437 260 S N -0.065 115.651 115.700 0.026 0.000 2.616 260 S HA 0.525 4.995 4.470 0.000 0.000 0.277 260 S C -1.981 172.622 174.600 0.005 0.000 1.234 260 S CA -0.804 57.398 58.200 0.004 0.000 1.028 260 S CB 2.037 65.257 63.200 0.033 0.000 0.988 260 S HN 0.215 nan 8.310 nan 0.000 0.522 261 P HA -0.148 nan 4.420 nan 0.000 0.215 261 P C 1.794 179.162 177.300 0.113 0.000 1.157 261 P CA 2.130 65.240 63.100 0.016 0.000 0.874 261 P CB -0.384 31.319 31.700 0.004 0.000 0.790 262 T N -4.011 110.603 114.554 0.101 0.000 2.857 262 T HA -0.013 4.337 4.350 0.000 0.000 0.266 262 T C 2.177 177.000 174.700 0.205 0.000 1.048 262 T CA 1.311 63.491 62.100 0.134 0.000 1.139 262 T CB -1.664 67.252 68.868 0.080 0.000 0.874 262 T HN 0.086 nan 8.240 nan 0.000 0.455 263 G N 0.376 109.276 108.800 0.167 0.000 2.422 263 G HA2 -0.127 3.834 3.960 0.000 0.000 0.218 263 G HA3 -0.127 3.834 3.960 0.000 0.000 0.218 263 G C 1.227 176.269 174.900 0.236 0.000 1.146 263 G CA 0.446 45.657 45.100 0.186 0.000 0.769 263 G HN 0.430 nan 8.290 nan 0.000 0.547 264 F N 1.666 121.627 119.950 0.020 0.000 2.202 264 F HA -0.001 4.527 4.527 0.000 0.000 0.301 264 F C 2.729 178.501 175.800 -0.046 0.000 1.082 264 F CA 1.019 58.999 58.000 -0.033 0.000 1.313 264 F CB -0.053 38.908 39.000 -0.064 0.000 1.024 264 F HN 0.025 nan 8.300 nan 0.000 0.495 265 R N -1.184 119.313 120.500 -0.005 0.000 2.189 265 R HA -0.131 4.209 4.340 0.000 0.000 0.223 265 R C 0.486 176.604 176.300 -0.304 0.000 1.092 265 R CA 1.075 57.052 56.100 -0.205 0.000 0.989 265 R CB -0.645 29.517 30.300 -0.231 0.000 0.876 265 R HN 0.373 nan 8.270 nan 0.000 0.457 266 H N -0.836 118.181 119.070 -0.088 0.000 2.820 266 H HA 0.175 4.731 4.556 0.000 0.000 0.291 266 H C 0.984 176.249 175.328 -0.105 0.000 1.412 266 H CA 0.528 56.531 56.048 -0.075 0.000 1.176 266 H CB 0.313 30.053 29.762 -0.037 0.000 1.467 266 H HN 0.443 nan 8.280 nan 0.000 0.517 267 G N 0.187 108.915 108.800 -0.120 0.000 2.659 267 G HA2 -0.237 3.723 3.960 0.000 0.000 0.202 267 G HA3 -0.237 3.723 3.960 0.000 0.000 0.202 267 G C -1.022 173.731 174.900 -0.245 0.000 1.186 267 G CA -0.209 44.805 45.100 -0.143 0.000 0.783 267 G HN 0.326 nan 8.290 nan 0.000 0.521 268 P HA 0.019 nan 4.420 nan 0.000 0.221 268 P C 1.492 178.331 177.300 -0.769 0.000 1.145 268 P CA 1.574 64.453 63.100 -0.369 0.000 0.795 268 P CB -0.086 31.521 31.700 -0.154 0.000 0.775 269 K N 0.608 120.347 120.400 -1.102 0.000 2.360 269 K HA -0.120 4.200 4.320 0.000 0.000 0.201 269 K C 1.863 178.128 176.600 -0.559 0.000 1.046 269 K CA 1.499 57.039 56.287 -1.246 0.000 0.945 269 K CB -0.303 31.674 32.500 -0.872 0.000 0.750 269 K HN 0.165 nan 8.250 nan 0.000 0.464 270 S N 1.160 116.618 115.700 -0.403 0.000 2.440 270 S HA -0.170 4.300 4.470 0.000 0.000 0.238 270 S C 1.929 176.392 174.600 -0.229 0.000 1.010 270 S CA 1.164 59.212 58.200 -0.253 0.000 0.972 270 S CB -0.674 62.408 63.200 -0.197 0.000 0.774 270 S HN 0.484 nan 8.310 nan 0.000 0.501 271 L N 0.476 121.521 121.223 -0.297 0.000 2.275 271 L HA 0.313 4.653 4.340 0.000 0.000 0.215 271 L C 0.600 177.355 176.870 -0.191 0.000 1.119 271 L CA 0.270 54.930 54.840 -0.300 0.000 0.790 271 L CB -1.035 40.687 42.059 -0.562 0.000 0.919 271 L HN 0.087 nan 8.230 nan 0.000 0.443 272 V N 3.321 123.153 119.914 -0.136 0.000 2.485 272 V HA 0.223 4.343 4.120 0.000 0.000 0.287 272 V C -0.099 175.966 176.094 -0.048 0.000 1.022 272 V CA 0.079 62.348 62.300 -0.051 0.000 1.067 272 V CB -0.155 31.664 31.823 -0.005 0.000 0.967 272 V HN 0.679 nan 8.190 nan 0.000 0.479 273 D N 2.796 123.186 120.400 -0.017 0.000 2.732 273 D HA 0.267 4.907 4.640 0.000 0.000 0.292 273 D C 0.263 176.577 176.300 0.023 0.000 1.135 273 D CA -0.651 53.348 54.000 -0.002 0.000 1.071 273 D CB 0.828 41.630 40.800 0.003 0.000 1.457 273 D HN 0.402 nan 8.370 nan 0.000 0.547 274 D N -1.450 118.967 120.400 0.028 0.000 2.352 274 D HA -0.051 4.589 4.640 0.000 0.000 0.232 274 D C 0.126 176.467 176.300 0.069 0.000 1.055 274 D CA 0.394 54.419 54.000 0.040 0.000 0.891 274 D CB -0.224 40.592 40.800 0.027 0.000 0.897 274 D HN 0.588 nan 8.370 nan 0.000 0.529 275 E N -0.691 119.562 120.200 0.088 0.000 2.624 275 E HA 0.124 4.474 4.350 0.000 0.000 0.210 275 E C -0.448 176.268 176.600 0.194 0.000 0.997 275 E CA -0.167 56.317 56.400 0.140 0.000 0.999 275 E CB 0.809 30.584 29.700 0.125 0.000 1.040 275 E HN 0.054 nan 8.360 nan 0.000 0.469 276 T N 1.545 116.181 114.554 0.137 0.000 2.795 276 T HA 0.315 4.665 4.350 0.000 0.000 0.282 276 T C -0.589 174.146 174.700 0.057 0.000 0.980 276 T CA -0.571 61.589 62.100 0.099 0.000 1.012 276 T CB 1.318 70.208 68.868 0.036 0.000 0.936 276 T HN -0.015 nan 8.240 nan 0.000 0.457 277 L N 5.319 126.511 121.223 -0.052 0.000 2.276 277 L HA 0.600 4.940 4.340 0.000 0.000 0.286 277 L C -0.838 175.796 176.870 -0.394 0.000 1.061 277 L CA -0.264 54.396 54.840 -0.299 0.000 0.807 277 L CB 0.782 42.377 42.059 -0.773 0.000 1.177 277 L HN 0.421 nan 8.230 nan 0.000 0.429 278 V N 5.918 125.597 119.914 -0.390 0.000 2.459 278 V HA 0.556 4.676 4.120 0.000 0.000 0.295 278 V C -0.416 175.323 176.094 -0.592 0.000 1.029 278 V CA -0.693 61.333 62.300 -0.457 0.000 0.874 278 V CB 1.747 33.384 31.823 -0.310 0.000 0.985 278 V HN 0.527 nan 8.190 nan 0.000 0.438 279 V N 5.320 124.787 119.914 -0.745 0.000 2.487 279 V HA 0.485 4.605 4.120 0.000 0.000 0.298 279 V C -0.323 175.398 176.094 -0.622 0.000 1.028 279 V CA -0.612 61.236 62.300 -0.753 0.000 0.860 279 V CB 2.025 33.253 31.823 -0.991 0.000 0.991 279 V HN 0.606 nan 8.190 nan 0.000 0.427 280 V N 5.232 124.883 119.914 -0.439 0.000 2.357 280 V HA 0.451 4.571 4.120 0.000 0.000 0.284 280 V C -0.574 175.390 176.094 -0.216 0.000 1.018 280 V CA -0.491 61.593 62.300 -0.360 0.000 0.841 280 V CB 1.353 33.031 31.823 -0.241 0.000 0.991 280 V HN 0.639 nan 8.190 nan 0.000 0.437 281 F N 4.476 124.149 119.950 -0.462 0.000 2.405 281 F HA 0.327 4.854 4.527 0.000 0.000 0.358 281 F C 0.456 175.941 175.800 -0.525 0.000 1.151 281 F CA -0.908 56.526 58.000 -0.943 0.000 1.161 281 F CB 0.628 38.813 39.000 -1.357 0.000 1.245 281 F HN 0.161 nan 8.300 nan 0.000 0.545 282 V N 2.958 122.860 119.914 -0.020 0.000 2.488 282 V HA 0.104 4.224 4.120 0.000 0.000 0.277 282 V C 0.719 176.945 176.094 0.221 0.000 1.046 282 V CA -0.529 61.830 62.300 0.098 0.000 0.986 282 V CB 1.172 33.058 31.823 0.104 0.000 0.989 282 V HN 0.778 nan 8.190 nan 0.000 0.475 283 S N 3.682 119.488 115.700 0.175 0.000 2.568 283 S HA 0.023 4.493 4.470 0.000 0.000 0.282 283 S C 1.476 176.211 174.600 0.226 0.000 1.338 283 S CA 0.097 58.432 58.200 0.225 0.000 1.045 283 S CB 0.829 64.157 63.200 0.213 0.000 0.873 283 S HN 1.103 nan 8.310 nan 0.000 0.516 284 S N 2.654 118.498 115.700 0.239 0.000 2.562 284 S HA 0.013 4.483 4.470 0.000 0.000 0.221 284 S C 0.505 175.328 174.600 0.371 0.000 0.975 284 S CA 0.140 58.484 58.200 0.239 0.000 0.918 284 S CB -0.392 62.871 63.200 0.106 0.000 0.772 284 S HN 0.875 nan 8.310 nan 0.000 0.531 285 H N 3.373 122.587 119.070 0.241 0.000 2.782 285 H HA 0.395 4.951 4.556 0.000 0.000 0.285 285 H C -2.089 173.366 175.328 0.212 0.000 1.093 285 H CA -2.110 54.087 56.048 0.248 0.000 1.410 285 H CB 1.026 30.934 29.762 0.244 0.000 1.439 285 H HN -0.006 nan 8.280 nan 0.000 0.469 286 P HA -0.232 nan 4.420 nan 0.000 0.216 286 P C 1.023 178.261 177.300 -0.104 0.000 1.150 286 P CA 1.279 64.331 63.100 -0.080 0.000 0.843 286 P CB -0.077 31.585 31.700 -0.064 0.000 0.787 287 Y N 0.460 120.543 120.300 -0.362 0.000 2.097 287 Y HA -0.239 4.311 4.550 0.000 0.000 0.282 287 Y C 2.135 178.121 175.900 0.144 0.000 1.152 287 Y CA 2.338 60.375 58.100 -0.106 0.000 1.136 287 Y CB -1.215 37.203 38.460 -0.070 0.000 0.975 287 Y HN -0.103 nan 8.280 nan 0.000 0.498 288 T N 0.775 115.447 114.554 0.196 0.000 2.746 288 T HA -0.222 4.128 4.350 0.000 0.000 0.267 288 T C 1.912 176.704 174.700 0.153 0.000 1.039 288 T CA 1.674 63.919 62.100 0.241 0.000 1.142 288 T CB -0.404 68.688 68.868 0.374 0.000 0.866 288 T HN 0.330 nan 8.240 nan 0.000 0.444 289 R N 1.030 121.591 120.500 0.101 0.000 2.139 289 R HA -0.169 4.171 4.340 0.000 0.000 0.243 289 R C 2.458 178.753 176.300 -0.010 0.000 1.145 289 R CA 1.515 57.651 56.100 0.061 0.000 0.976 289 R CB -0.213 30.122 30.300 0.059 0.000 0.866 289 R HN 0.534 nan 8.270 nan 0.000 0.449 290 Q N -1.011 118.730 119.800 -0.098 0.000 2.112 290 Q HA -0.233 4.107 4.340 0.000 0.000 0.206 290 Q C 1.790 177.639 176.000 -0.251 0.000 0.987 290 Q CA 2.104 57.769 55.803 -0.231 0.000 0.858 290 Q CB -0.250 28.237 28.738 -0.418 0.000 0.905 290 Q HN 0.492 nan 8.270 nan 0.000 0.420 291 Y N 1.072 121.286 120.300 -0.144 0.000 2.220 291 Y HA -0.175 4.375 4.550 0.000 0.000 0.291 291 Y C 2.019 177.884 175.900 -0.059 0.000 1.129 291 Y CA 1.061 59.101 58.100 -0.100 0.000 1.161 291 Y CB -0.065 38.333 38.460 -0.103 0.000 0.997 291 Y HN 0.117 nan 8.280 nan 0.000 0.522 292 D N 0.116 120.573 120.400 0.095 0.000 2.117 292 D HA -0.162 4.479 4.640 0.000 0.000 0.197 292 D C 2.182 178.477 176.300 -0.008 0.000 0.987 292 D CA 1.264 55.285 54.000 0.034 0.000 0.829 292 D CB -0.472 40.346 40.800 0.030 0.000 0.961 292 D HN 0.312 nan 8.370 nan 0.000 0.460 293 L N 0.739 121.947 121.223 -0.026 0.000 2.093 293 L HA -0.136 4.204 4.340 0.000 0.000 0.208 293 L C 1.972 178.810 176.870 -0.054 0.000 1.085 293 L CA 0.878 55.690 54.840 -0.047 0.000 0.755 293 L CB -0.295 41.729 42.059 -0.057 0.000 0.904 293 L HN -0.106 nan 8.230 nan 0.000 0.435 294 D N 0.305 120.666 120.400 -0.065 0.000 2.104 294 D HA -0.203 4.437 4.640 0.000 0.000 0.194 294 D C 2.097 178.379 176.300 -0.030 0.000 0.994 294 D CA 1.196 55.160 54.000 -0.061 0.000 0.830 294 D CB -0.177 40.573 40.800 -0.084 0.000 0.959 294 D HN 0.155 nan 8.370 nan 0.000 0.452 295 L N 0.326 121.545 121.223 -0.006 0.000 2.046 295 L HA -0.112 4.228 4.340 0.000 0.000 0.208 295 L C 2.157 179.017 176.870 -0.016 0.000 1.077 295 L CA 1.109 55.953 54.840 0.007 0.000 0.747 295 L CB -0.443 41.636 42.059 0.033 0.000 0.896 295 L HN -0.010 nan 8.230 nan 0.000 0.432 296 L N 0.084 121.284 121.223 -0.037 0.000 2.013 296 L HA -0.194 4.146 4.340 0.000 0.000 0.212 296 L C 2.560 179.401 176.870 -0.048 0.000 1.073 296 L CA 2.208 57.015 54.840 -0.055 0.000 0.753 296 L CB -1.151 40.870 42.059 -0.064 0.000 0.890 296 L HN 0.323 nan 8.230 nan 0.000 0.432 297 A N -0.942 121.851 122.820 -0.045 0.000 1.908 297 A HA -0.301 4.019 4.320 0.000 0.000 0.218 297 A C 2.331 179.894 177.584 -0.036 0.000 1.181 297 A CA 1.945 53.956 52.037 -0.043 0.000 0.627 297 A CB -0.812 18.160 19.000 -0.046 0.000 0.818 297 A HN 0.646 nan 8.150 nan 0.000 0.445 298 E N -0.140 120.042 120.200 -0.031 0.000 2.058 298 E HA -0.185 4.165 4.350 0.000 0.000 0.194 298 E C 1.961 178.547 176.600 -0.023 0.000 0.997 298 E CA 1.326 57.710 56.400 -0.026 0.000 0.801 298 E CB -0.239 29.448 29.700 -0.022 0.000 0.746 298 E HN 0.635 nan 8.360 nan 0.000 0.450 299 L N 0.242 121.455 121.223 -0.016 0.000 2.083 299 L HA -0.159 4.181 4.340 0.000 0.000 0.209 299 L C 2.863 179.717 176.870 -0.027 0.000 1.083 299 L CA 1.064 55.896 54.840 -0.014 0.000 0.752 299 L CB -0.438 41.613 42.059 -0.013 0.000 0.899 299 L HN 0.110 nan 8.230 nan 0.000 0.433 300 R N -0.175 120.305 120.500 -0.034 0.000 2.081 300 R HA -0.159 4.181 4.340 0.000 0.000 0.235 300 R C 2.424 178.709 176.300 -0.026 0.000 1.131 300 R CA 1.292 57.373 56.100 -0.033 0.000 0.960 300 R CB -0.315 29.963 30.300 -0.037 0.000 0.856 300 R HN 0.311 nan 8.270 nan 0.000 0.436 301 R N 0.862 121.346 120.500 -0.027 0.000 2.075 301 R HA -0.124 4.216 4.340 0.000 0.000 0.232 301 R C 1.406 177.692 176.300 -0.024 0.000 1.126 301 R CA 1.707 57.792 56.100 -0.025 0.000 0.963 301 R CB -0.059 30.225 30.300 -0.028 0.000 0.858 301 R HN 0.090 nan 8.270 nan 0.000 0.435 302 D N 0.546 120.930 120.400 -0.026 0.000 2.133 302 D HA -0.247 4.394 4.640 0.000 0.000 0.195 302 D C 0.419 176.706 176.300 -0.022 0.000 0.997 302 D CA 1.284 55.268 54.000 -0.027 0.000 0.840 302 D CB -0.446 40.336 40.800 -0.029 0.000 0.947 302 D HN 0.406 nan 8.370 nan 0.000 0.452 303 N N -0.207 118.482 118.700 -0.019 0.000 2.721 303 N HA -0.291 4.449 4.740 0.000 0.000 0.249 303 N C 0.446 175.950 175.510 -0.011 0.000 1.072 303 N CA 0.157 53.199 53.050 -0.013 0.000 0.710 303 N CB -0.474 38.006 38.487 -0.011 0.000 0.993 303 N HN 0.366 nan 8.380 nan 0.000 0.547 304 Q N -0.482 119.310 119.800 -0.013 0.000 2.349 304 Q HA 0.250 4.590 4.340 0.000 0.000 0.209 304 Q C 1.194 177.194 176.000 -0.001 0.000 0.920 304 Q CA 0.888 56.684 55.803 -0.011 0.000 0.901 304 Q CB 0.368 29.093 28.738 -0.022 0.000 1.021 304 Q HN 0.493 nan 8.270 nan 0.000 0.519 308 V N 5.695 125.545 119.914 -0.106 0.000 2.407 308 V HA 0.510 4.630 4.120 0.000 0.000 0.291 308 V C -0.134 175.847 176.094 -0.189 0.000 1.018 308 V CA -0.553 61.644 62.300 -0.171 0.000 0.842 308 V CB 1.576 33.328 31.823 -0.119 0.000 0.996 308 V HN 0.538 nan 8.190 nan 0.000 0.426 309 I N 4.151 124.537 120.570 -0.306 0.000 2.362 309 I HA 0.705 4.875 4.170 0.000 0.000 0.289 309 I C 0.426 176.382 176.117 -0.269 0.000 0.994 309 I CA -0.521 60.594 61.300 -0.310 0.000 1.158 309 I CB 1.847 39.517 38.000 -0.550 0.000 1.315 309 I HN 0.653 nan 8.210 nan 0.000 0.451 310 A N 8.007 130.748 122.820 -0.132 0.000 2.290 310 A HA 0.777 5.097 4.320 0.000 0.000 0.310 310 A C -0.466 177.108 177.584 -0.015 0.000 1.202 310 A CA -0.422 51.570 52.037 -0.075 0.000 0.837 310 A CB 0.408 19.387 19.000 -0.034 0.000 1.139 310 A HN 0.691 nan 8.150 nan 0.000 0.509 311 I N 2.049 122.642 120.570 0.037 0.000 2.362 311 I HA 0.623 4.793 4.170 0.000 0.000 0.289 311 I C 0.319 176.600 176.117 0.273 0.000 0.994 311 I CA -0.131 61.251 61.300 0.135 0.000 1.158 311 I CB 1.717 39.852 38.000 0.226 0.000 1.315 311 I HN 0.732 nan 8.210 nan 0.000 0.451 312 A N 4.003 126.936 122.820 0.188 0.000 2.572 312 A HA 0.793 5.113 4.320 0.000 0.000 0.295 312 A C 0.270 177.902 177.584 0.080 0.000 1.072 312 A CA -0.158 51.978 52.037 0.166 0.000 0.691 312 A CB 1.525 20.586 19.000 0.101 0.000 1.291 312 A HN 0.774 nan 8.150 nan 0.000 0.404 313 A N -0.006 122.841 122.820 0.045 0.000 1.968 313 A HA 0.224 4.544 4.320 0.000 0.000 0.217 313 A C 0.814 178.399 177.584 0.003 0.000 1.169 313 A CA 1.684 53.706 52.037 -0.025 0.000 0.638 313 A CB -0.106 18.854 19.000 -0.067 0.000 0.812 313 A HN 0.783 nan 8.150 nan 0.000 0.446 314 E N 0.109 120.325 120.200 0.027 0.000 2.210 314 E HA 0.456 4.806 4.350 0.000 0.000 0.266 314 E C -0.830 175.777 176.600 0.011 0.000 0.883 314 E CA -0.438 55.974 56.400 0.021 0.000 0.761 314 E CB 1.483 31.199 29.700 0.027 0.000 1.156 314 E HN 0.174 nan 8.360 nan 0.000 0.412 315 S N 1.831 117.531 115.700 0.000 0.000 2.600 315 S HA 0.395 4.865 4.470 0.000 0.000 0.265 315 S C -0.474 174.094 174.600 -0.053 0.000 1.325 315 S CA 0.140 58.315 58.200 -0.041 0.000 1.002 315 S CB 0.535 63.709 63.200 -0.043 0.000 0.921 315 S HN 0.596 nan 8.310 nan 0.000 0.554 316 S N 1.596 117.242 115.700 -0.091 0.000 2.643 316 S HA 0.399 4.870 4.470 0.000 0.000 0.270 316 S C -0.071 174.469 174.600 -0.100 0.000 1.166 316 S CA -0.786 57.369 58.200 -0.074 0.000 0.815 316 S CB 0.559 63.724 63.200 -0.058 0.000 1.139 316 S HN 0.509 nan 8.310 nan 0.000 0.472 317 D N 0.756 121.110 120.400 -0.076 0.000 2.104 317 D HA -0.067 4.573 4.640 0.000 0.000 0.194 317 D C 1.843 178.089 176.300 -0.090 0.000 0.994 317 D CA 1.349 55.303 54.000 -0.076 0.000 0.830 317 D CB -0.225 40.542 40.800 -0.055 0.000 0.959 317 D HN 0.466 nan 8.370 nan 0.000 0.452 318 I N 0.475 120.995 120.570 -0.083 0.000 2.202 318 I HA -0.165 4.005 4.170 0.000 0.000 0.242 318 I C 2.493 178.546 176.117 -0.107 0.000 1.091 318 I CA 0.629 61.880 61.300 -0.081 0.000 1.368 318 I CB -0.999 36.960 38.000 -0.068 0.000 1.058 318 I HN -0.065 nan 8.210 nan 0.000 0.410 319 V N 1.393 121.228 119.914 -0.131 0.000 2.343 319 V HA -0.222 3.898 4.120 0.000 0.000 0.247 319 V C 2.634 178.512 176.094 -0.360 0.000 1.051 319 V CA 1.831 64.024 62.300 -0.178 0.000 1.036 319 V CB -0.994 30.738 31.823 -0.152 0.000 0.654 319 V HN 0.472 nan 8.190 nan 0.000 0.451 320 A N -0.434 122.144 122.820 -0.405 0.000 2.167 320 A HA 0.293 4.613 4.320 0.000 0.000 0.214 320 A C 1.951 179.416 177.584 -0.199 0.000 1.151 320 A CA 0.968 52.689 52.037 -0.526 0.000 0.735 320 A CB -0.355 18.453 19.000 -0.320 0.000 0.802 320 A HN 0.544 nan 8.150 nan 0.000 0.467 321 A N -0.521 122.225 122.820 -0.122 0.000 2.412 321 A HA 0.535 4.855 4.320 0.000 0.000 0.253 321 A C 0.907 178.481 177.584 -0.017 0.000 1.334 321 A CA 0.709 52.716 52.037 -0.051 0.000 0.929 321 A CB -0.977 17.993 19.000 -0.051 0.000 0.983 321 A HN 1.313 nan 8.150 nan 0.000 0.508 322 G N -1.167 107.645 108.800 0.020 0.000 2.321 322 G HA2 0.432 4.392 3.960 0.000 0.000 0.296 322 G HA3 0.432 4.392 3.960 0.000 0.000 0.296 322 G C -3.550 171.437 174.900 0.144 0.000 1.287 322 G CA -0.780 44.352 45.100 0.052 0.000 0.846 322 G HN -0.074 nan 8.290 nan 0.000 0.508 323 P HA 0.261 nan 4.420 nan 0.000 0.265 323 P C -0.667 176.689 177.300 0.093 0.000 1.193 323 P CA 0.502 63.635 63.100 0.054 0.000 0.765 323 P CB 0.314 32.004 31.700 -0.017 0.000 0.823 324 H N 1.311 120.347 119.070 -0.058 0.000 3.042 324 H HA 0.550 5.106 4.556 0.000 0.000 0.346 324 H C -1.657 173.642 175.328 -0.049 0.000 1.294 324 H CA -0.991 55.017 56.048 -0.066 0.000 1.141 324 H CB 0.696 30.430 29.762 -0.047 0.000 1.872 324 H HN 0.191 nan 8.280 nan 0.000 0.541 325 I N 2.644 123.197 120.570 -0.028 0.000 2.478 325 I HA 0.208 4.378 4.170 0.000 0.000 0.287 325 I C -0.565 175.566 176.117 0.023 0.000 1.042 325 I CA -0.883 60.370 61.300 -0.079 0.000 1.067 325 I CB 1.869 39.739 38.000 -0.216 0.000 1.233 325 I HN 0.333 nan 8.210 nan 0.000 0.431 326 I N 6.561 127.172 120.570 0.068 0.000 2.353 326 I HA 0.340 4.510 4.170 0.000 0.000 0.293 326 I C 0.364 176.515 176.117 0.057 0.000 0.992 326 I CA -0.571 60.778 61.300 0.082 0.000 1.268 326 I CB 1.185 39.246 38.000 0.102 0.000 1.387 326 I HN 0.399 nan 8.210 nan 0.000 0.478 327 L N 7.223 128.465 121.223 0.031 0.000 2.467 327 L HA 0.172 4.512 4.340 0.000 0.000 0.270 327 L C -1.856 175.005 176.870 -0.015 0.000 1.205 327 L CA -1.430 53.420 54.840 0.016 0.000 0.828 327 L CB -0.251 41.751 42.059 -0.095 0.000 1.101 327 L HN 0.335 nan 8.230 nan 0.000 0.479 328 P HA 0.048 nan 4.420 nan 0.000 0.266 328 P C -2.438 174.812 177.300 -0.083 0.000 1.193 328 P CA -0.711 62.370 63.100 -0.031 0.000 0.770 328 P CB -0.202 31.482 31.700 -0.026 0.000 0.836 329 P HA 0.077 nan 4.420 nan 0.000 0.265 329 P C -0.277 176.967 177.300 -0.093 0.000 1.193 329 P CA 0.573 63.635 63.100 -0.064 0.000 0.765 329 P CB 0.380 32.065 31.700 -0.026 0.000 0.823 330 S N 1.429 117.056 115.700 -0.122 0.000 2.661 330 S HA 0.576 5.046 4.470 0.000 0.000 0.268 330 S C -0.469 174.107 174.600 -0.041 0.000 1.162 330 S CA -1.210 56.925 58.200 -0.108 0.000 0.817 330 S CB 1.045 64.074 63.200 -0.286 0.000 1.141 330 S HN 0.509 nan 8.310 nan 0.000 0.477 331 R N 0.229 120.771 120.500 0.070 0.000 2.893 331 R HA 0.310 4.650 4.340 0.000 0.000 0.279 331 R C 0.059 176.466 176.300 0.178 0.000 1.076 331 R CA -0.282 55.906 56.100 0.145 0.000 1.203 331 R CB -0.399 30.018 30.300 0.195 0.000 1.137 331 R HN 0.831 nan 8.270 nan 0.000 0.541 332 H N -0.016 119.140 119.070 0.144 0.000 3.004 332 H HA 0.096 4.652 4.556 0.000 0.000 0.316 332 H C -1.157 174.385 175.328 0.357 0.000 1.014 332 H CA 0.253 56.403 56.048 0.169 0.000 1.454 332 H CB 0.190 30.029 29.762 0.128 0.000 1.472 332 H HN 0.320 nan 8.280 nan 0.000 0.571 333 F N 5.499 125.077 119.950 -0.620 0.000 2.443 333 F HA 0.240 4.767 4.527 0.000 0.000 0.335 333 F C 0.397 175.846 175.800 -0.584 0.000 1.104 333 F CA -1.534 56.195 58.000 -0.452 0.000 1.013 333 F CB 0.700 39.514 39.000 -0.309 0.000 1.136 333 F HN 0.542 nan 8.300 nan 0.000 0.470 334 I N -0.589 119.883 120.570 -0.165 0.000 3.079 334 I HA 0.288 4.459 4.170 0.000 0.000 0.295 334 I C 0.822 176.877 176.117 -0.103 0.000 1.094 334 I CA -0.472 60.771 61.300 -0.094 0.000 1.295 334 I CB 0.596 38.538 38.000 -0.097 0.000 1.443 334 I HN 0.378 nan 8.210 nan 0.000 0.607 335 D N 1.438 121.800 120.400 -0.063 0.000 2.178 335 D HA -0.129 4.511 4.640 0.000 0.000 0.201 335 D C 2.207 178.455 176.300 -0.087 0.000 0.980 335 D CA 1.686 55.685 54.000 -0.003 0.000 0.842 335 D CB -0.109 40.731 40.800 0.066 0.000 0.948 335 D HN 0.627 nan 8.370 nan 0.000 0.472 336 V N -0.939 118.810 119.914 -0.276 0.000 2.594 336 V HA -0.171 3.949 4.120 0.000 0.000 0.253 336 V C 1.836 177.864 176.094 -0.110 0.000 1.069 336 V CA 1.429 63.548 62.300 -0.301 0.000 1.082 336 V CB -0.642 30.819 31.823 -0.604 0.000 0.680 336 V HN 0.056 nan 8.190 nan 0.000 0.469 337 E N 0.116 120.230 120.200 -0.142 0.000 2.051 337 E HA -0.147 4.203 4.350 0.000 0.000 0.189 337 E C 2.417 179.079 176.600 0.103 0.000 0.979 337 E CA 1.168 57.520 56.400 -0.079 0.000 0.803 337 E CB -0.240 29.153 29.700 -0.511 0.000 0.761 337 E HN 0.662 nan 8.360 nan 0.000 0.451 338 Q N 0.395 120.236 119.800 0.068 0.000 2.181 338 Q HA -0.185 4.155 4.340 0.000 0.000 0.205 338 Q C 2.279 178.156 176.000 -0.205 0.000 0.980 338 Q CA 1.098 56.845 55.803 -0.094 0.000 0.862 338 Q CB -0.215 28.450 28.738 -0.123 0.000 0.905 338 Q HN 0.226 nan 8.270 nan 0.000 0.429 339 A N 0.736 123.528 122.820 -0.047 0.000 1.927 339 A HA -0.223 4.097 4.320 0.000 0.000 0.220 339 A C 1.762 179.197 177.584 -0.248 0.000 1.185 339 A CA 1.554 53.520 52.037 -0.118 0.000 0.639 339 A CB -0.943 17.884 19.000 -0.289 0.000 0.820 339 A HN 0.332 nan 8.150 nan 0.000 0.451 340 F N -0.096 119.759 119.950 -0.158 0.000 2.126 340 F HA -0.255 4.272 4.527 0.000 0.000 0.299 340 F C 2.771 178.526 175.800 -0.075 0.000 1.096 340 F CA 1.369 59.284 58.000 -0.142 0.000 1.255 340 F CB -1.056 37.756 39.000 -0.313 0.000 0.997 340 F HN 0.273 nan 8.300 nan 0.000 0.479 341 C N -0.290 119.012 119.300 0.002 0.000 2.436 341 C HA -0.193 4.267 4.460 0.000 0.000 0.277 341 C C 2.658 177.575 174.990 -0.121 0.000 1.241 341 C CA 0.389 59.333 59.018 -0.124 0.000 1.721 341 C CB -1.469 26.092 27.740 -0.299 0.000 2.043 341 C HN 0.345 nan 8.230 nan 0.000 0.472 342 F N 1.275 121.147 119.950 -0.130 0.000 2.126 342 F HA -0.000 4.527 4.527 0.000 0.000 0.299 342 F C 1.562 177.220 175.800 -0.237 0.000 1.096 342 F CA 0.614 58.378 58.000 -0.392 0.000 1.255 342 F CB -1.338 36.864 39.000 -1.330 0.000 0.997 342 F HN 0.138 nan 8.300 nan 0.000 0.479 346 A N 0.739 123.740 122.820 0.302 0.000 1.902 346 A HA -0.222 4.098 4.320 0.000 0.000 0.217 346 A C 1.810 179.492 177.584 0.163 0.000 1.181 346 A CA 2.326 54.535 52.037 0.286 0.000 0.623 346 A CB -0.571 18.507 19.000 0.130 0.000 0.818 346 A HN 0.620 nan 8.150 nan 0.000 0.443 347 Q N -0.698 119.136 119.800 0.058 0.000 2.046 347 Q HA -0.134 4.206 4.340 0.000 0.000 0.200 347 Q C 2.396 178.365 176.000 -0.051 0.000 0.975 347 Q CA 2.148 57.959 55.803 0.013 0.000 0.836 347 Q CB -0.456 28.278 28.738 -0.006 0.000 0.896 347 Q HN 0.889 nan 8.270 nan 0.000 0.428 348 T N -1.161 113.292 114.554 -0.167 0.000 2.821 348 T HA -0.155 4.195 4.350 0.000 0.000 0.267 348 T C 1.609 176.184 174.700 -0.208 0.000 1.046 348 T CA 0.846 62.732 62.100 -0.358 0.000 1.139 348 T CB -0.493 67.912 68.868 -0.773 0.000 0.871 348 T HN 0.244 nan 8.240 nan 0.000 0.454 349 F N 2.994 122.771 119.950 -0.288 0.000 2.095 349 F HA 0.093 4.620 4.527 0.000 0.000 0.298 349 F C 2.633 178.406 175.800 -0.045 0.000 1.104 349 F CA 1.016 58.862 58.000 -0.256 0.000 1.232 349 F CB -0.979 37.766 39.000 -0.424 0.000 0.987 349 F HN 0.272 nan 8.300 nan 0.000 0.475 350 A N 0.710 123.493 122.820 -0.061 0.000 1.902 350 A HA -0.033 4.287 4.320 0.000 0.000 0.217 350 A C 1.343 178.881 177.584 -0.076 0.000 1.181 350 A CA 0.990 52.974 52.037 -0.087 0.000 0.623 350 A CB -1.234 17.813 19.000 0.078 0.000 0.818 350 A HN 0.413 nan 8.150 nan 0.000 0.443 354 S N 1.028 116.754 115.700 0.044 0.000 2.348 354 S HA 0.000 4.470 4.470 0.000 0.000 0.221 354 S C 1.959 176.600 174.600 0.068 0.000 1.033 354 S CA 1.309 59.544 58.200 0.057 0.000 1.010 354 S CB -0.185 63.045 63.200 0.050 0.000 0.891 354 S HN 0.309 nan 8.310 nan 0.000 0.442 355 L N 0.418 121.690 121.223 0.082 0.000 2.046 355 L HA -0.039 4.301 4.340 0.000 0.000 0.208 355 L C 1.785 178.690 176.870 0.059 0.000 1.077 355 L CA 1.146 56.027 54.840 0.067 0.000 0.747 355 L CB -0.763 41.346 42.059 0.083 0.000 0.896 355 L HN 0.458 nan 8.230 nan 0.000 0.432 359 N N 1.472 120.170 118.700 -0.004 0.000 2.408 359 N HA 0.464 5.204 4.740 0.000 0.000 0.260 359 N C 0.251 175.762 175.510 0.002 0.000 1.242 359 N CA 0.528 53.577 53.050 -0.000 0.000 0.959 359 N CB 1.254 39.747 38.487 0.011 0.000 1.201 359 N HN 0.127 nan 8.380 nan 0.000 0.511 360 T N -0.422 114.130 114.554 -0.003 0.000 3.029 360 T HA 0.356 4.706 4.350 0.000 0.000 0.346 360 T C -1.927 172.785 174.700 0.020 0.000 1.211 360 T CA -1.570 60.533 62.100 0.005 0.000 1.009 360 T CB 1.353 70.220 68.868 -0.002 0.000 1.084 360 T HN 0.337 nan 8.240 nan 0.000 0.536 361 P HA -0.052 nan 4.420 nan 0.000 0.220 361 P C 0.775 178.148 177.300 0.121 0.000 1.148 361 P CA 0.873 64.019 63.100 0.077 0.000 0.803 361 P CB 0.270 32.021 31.700 0.084 0.000 0.782 362 D N -0.225 120.251 120.400 0.126 0.000 2.219 362 D HA -0.044 4.596 4.640 0.000 0.000 0.205 362 D C 0.854 177.259 176.300 0.175 0.000 0.970 362 D CA 1.426 55.546 54.000 0.200 0.000 0.851 362 D CB -0.324 40.629 40.800 0.255 0.000 0.943 362 D HN 0.295 nan 8.370 nan 0.000 0.488 363 T N -0.971 113.624 114.554 0.068 0.000 3.305 363 T HA 0.399 4.749 4.350 0.000 0.000 0.348 363 T C -2.901 171.721 174.700 -0.129 0.000 1.394 363 T CA -1.579 60.495 62.100 -0.045 0.000 1.549 363 T CB 2.366 71.230 68.868 -0.006 0.000 0.962 363 T HN -0.178 nan 8.240 nan 0.000 0.609 377 V N 0.814 120.746 119.914 0.030 0.000 2.673 377 V HA 0.402 4.522 4.120 0.000 0.000 0.303 377 V C 0.145 176.238 176.094 -0.003 0.000 1.046 377 V CA 0.052 62.368 62.300 0.027 0.000 1.126 377 V CB 0.242 32.081 31.823 0.027 0.000 0.934 377 V HN 0.438 nan 8.190 nan 0.000 0.487 378 I N 7.471 128.029 120.570 -0.020 0.000 2.336 378 I HA 0.366 4.536 4.170 0.000 0.000 0.292 378 I C -0.154 175.824 176.117 -0.231 0.000 0.991 378 I CA -0.595 60.623 61.300 -0.137 0.000 1.227 378 I CB 1.462 39.356 38.000 -0.176 0.000 1.366 378 I HN 0.366 nan 8.210 nan 0.000 0.466 379 I N 6.009 126.456 120.570 -0.206 0.000 2.416 379 I HA 0.183 4.353 4.170 0.000 0.000 0.288 379 I C 0.023 175.970 176.117 -0.282 0.000 1.051 379 I CA -0.238 60.977 61.300 -0.142 0.000 1.375 379 I CB 0.138 38.113 38.000 -0.041 0.000 1.407 379 I HN 0.520 nan 8.210 nan 0.000 0.516 380 H N 5.903 125.020 119.070 0.078 0.000 2.457 380 H HA 0.435 4.991 4.556 0.000 0.000 0.335 380 H C -1.906 173.494 175.328 0.120 0.000 1.115 380 H CA -1.391 54.707 56.048 0.083 0.000 1.219 380 H CB 0.858 30.667 29.762 0.079 0.000 1.471 380 H HN 0.429 nan 8.280 nan 0.000 0.491 381 P HA -0.110 nan 4.420 nan 0.000 0.275 381 P C 0.479 177.938 177.300 0.265 0.000 1.227 381 P CA -0.513 62.710 63.100 0.205 0.000 0.781 381 P CB 1.387 33.168 31.700 0.134 0.000 0.906 382 W N 2.910 124.279 121.300 0.114 0.000 2.381 382 W HA -0.084 4.577 4.660 0.000 0.000 0.301 382 W C -0.026 176.538 176.519 0.075 0.000 1.205 382 W CA 0.699 58.118 57.345 0.124 0.000 1.285 382 W CB 0.338 29.914 29.460 0.193 0.000 1.133 382 W HN 0.410 nan 8.180 nan 0.000 0.521 383 Q N 1.292 121.175 119.800 0.138 0.000 2.389 383 Q HA 0.368 4.708 4.340 0.000 0.000 0.244 383 Q C 0.332 176.333 176.000 0.001 0.000 1.056 383 Q CA -0.425 55.383 55.803 0.007 0.000 0.908 383 Q CB 1.234 30.010 28.738 0.065 0.000 1.273 383 Q HN -0.032 nan 8.270 nan 0.000 0.471 384 A N 0.000 122.786 122.820 -0.057 0.000 2.254 384 A HA 0.000 4.320 4.320 0.000 0.000 0.244 384 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 384 A CB 0.000 18.960 19.000 -0.067 0.000 0.831 384 A HN 0.000 nan 8.150 nan 0.000 0.486