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_C 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 LHXGNTPDTX XXXXXXXXXX XGVIIHPWQ 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 0.000 175.871 175.900 -0.049 0.000 1.272 5 Y CA 0.000 58.068 58.100 -0.053 0.000 1.940 5 Y CB 0.000 38.418 38.460 -0.071 0.000 1.050 6 T N 5.460 120.043 114.554 0.049 0.000 2.853 6 T HA 0.215 4.565 4.350 -0.000 0.000 0.298 6 T C -2.110 172.602 174.700 0.020 0.000 0.978 6 T CA -0.630 61.488 62.100 0.029 0.000 1.152 6 T CB 0.602 69.469 68.868 -0.001 0.000 0.914 6 T HN 0.000 nan 8.240 nan 0.000 0.539 7 P HA 0.386 nan 4.420 nan 0.000 0.275 7 P C -0.438 176.845 177.300 -0.028 0.000 1.228 7 P CA -0.639 62.461 63.100 -0.001 0.000 0.786 7 P CB 0.547 32.256 31.700 0.014 0.000 0.927 8 A N 2.507 125.292 122.820 -0.059 0.000 2.429 8 A HA 0.450 4.770 4.320 -0.000 0.000 0.242 8 A C 0.660 178.184 177.584 -0.099 0.000 1.088 8 A CA 0.007 51.991 52.037 -0.088 0.000 0.784 8 A CB -0.598 18.323 19.000 -0.133 0.000 1.038 8 A HN 0.691 nan 8.150 nan 0.000 0.501 9 A N 0.132 122.892 122.820 -0.100 0.000 2.531 9 A HA 0.454 4.774 4.320 -0.000 0.000 0.236 9 A C 0.822 178.325 177.584 -0.136 0.000 1.062 9 A CA 0.382 52.360 52.037 -0.100 0.000 0.760 9 A CB -0.387 18.560 19.000 -0.088 0.000 0.995 9 A HN 2.139 nan 8.150 nan 0.000 0.501 10 A N 2.741 125.489 122.820 -0.120 0.000 2.915 10 A HA 0.501 4.821 4.320 -0.000 0.000 0.292 10 A C 1.421 178.933 177.584 -0.121 0.000 1.632 10 A CA 0.309 52.269 52.037 -0.127 0.000 1.337 10 A CB -0.851 18.085 19.000 -0.106 0.000 1.111 10 A HN 1.805 nan 8.150 nan 0.000 0.569 11 A N 1.853 124.596 122.820 -0.129 0.000 2.019 11 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 11 A C 2.274 179.817 177.584 -0.069 0.000 1.164 11 A CA 2.175 54.154 52.037 -0.097 0.000 0.644 11 A CB -0.837 18.103 19.000 -0.100 0.000 0.805 11 A HN 1.082 nan 8.150 nan 0.000 0.449 12 T N -3.830 110.693 114.554 -0.052 0.000 3.035 12 T HA 0.279 4.629 4.350 -0.000 0.000 0.268 12 T C 1.555 176.223 174.700 -0.053 0.000 1.109 12 T CA 1.202 63.289 62.100 -0.022 0.000 1.119 12 T CB -0.527 68.358 68.868 0.029 0.000 0.900 12 T HN 1.717 nan 8.240 nan 0.000 0.503 13 G N 1.596 110.338 108.800 -0.096 0.000 2.155 13 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.257 13 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.257 13 G C 0.226 175.003 174.900 -0.204 0.000 0.983 13 G CA 0.626 45.635 45.100 -0.151 0.000 0.676 13 G HN 1.236 nan 8.290 nan 0.000 0.528 14 T N -3.909 110.557 114.554 -0.146 0.000 2.929 14 T HA 0.515 4.865 4.350 -0.000 0.000 0.284 14 T C 1.059 175.681 174.700 -0.129 0.000 1.014 14 T CA -0.112 61.917 62.100 -0.118 0.000 1.051 14 T CB 1.518 70.395 68.868 0.014 0.000 1.028 14 T HN 0.226 nan 8.240 nan 0.000 0.485 15 W N 1.304 122.612 121.300 0.013 0.000 2.363 15 W HA -0.072 4.588 4.660 -0.000 0.000 0.296 15 W C 2.747 179.252 176.519 -0.023 0.000 1.212 15 W CA 1.074 58.419 57.345 -0.000 0.000 1.260 15 W CB -0.786 28.683 29.460 0.014 0.000 1.131 15 W HN 0.708 nan 8.180 nan 0.000 0.530 16 T N -0.111 114.575 114.554 0.221 0.000 2.720 16 T HA -0.296 4.054 4.350 -0.000 0.000 0.268 16 T C 1.485 176.222 174.700 0.061 0.000 1.037 16 T CA 1.793 63.958 62.100 0.107 0.000 1.144 16 T CB -0.402 68.511 68.868 0.075 0.000 0.864 16 T HN 0.293 nan 8.240 nan 0.000 0.444 17 E N 0.712 120.956 120.200 0.073 0.000 2.051 17 E HA -0.203 4.147 4.350 -0.000 0.000 0.192 17 E C 2.360 178.975 176.600 0.026 0.000 0.991 17 E CA 1.014 57.472 56.400 0.097 0.000 0.799 17 E CB -0.068 29.691 29.700 0.097 0.000 0.748 17 E HN 0.407 nan 8.360 nan 0.000 0.449 18 E N 0.612 120.805 120.200 -0.013 0.000 2.085 18 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 18 E C 1.792 178.209 176.600 -0.306 0.000 0.994 18 E CA 1.513 57.875 56.400 -0.063 0.000 0.801 18 E CB 0.013 29.742 29.700 0.047 0.000 0.743 18 E HN 0.385 nan 8.360 nan 0.000 0.453 19 E N 0.062 120.079 120.200 -0.306 0.000 2.107 19 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 19 E C 2.288 178.642 176.600 -0.410 0.000 0.982 19 E CA 0.835 56.866 56.400 -0.615 0.000 0.809 19 E CB -0.032 29.584 29.700 -0.139 0.000 0.756 19 E HN 0.313 nan 8.360 nan 0.000 0.459 20 I N 0.851 121.325 120.570 -0.160 0.000 2.142 20 I HA -0.286 3.884 4.170 -0.000 0.000 0.240 20 I C 2.412 178.482 176.117 -0.078 0.000 1.078 20 I CA 1.248 62.507 61.300 -0.068 0.000 1.343 20 I CB -0.189 37.810 38.000 -0.001 0.000 1.046 20 I HN 0.014 nan 8.210 nan 0.000 0.405 21 R N 0.088 120.553 120.500 -0.057 0.000 2.115 21 R HA -0.171 4.168 4.340 -0.000 0.000 0.230 21 R C 1.995 178.269 176.300 -0.044 0.000 1.111 21 R CA 1.312 57.396 56.100 -0.026 0.000 0.976 21 R CB -0.484 29.810 30.300 -0.009 0.000 0.870 21 R HN 0.601 nan 8.270 nan 0.000 0.445 22 H N -0.285 118.748 119.070 -0.062 0.000 2.533 22 H HA 0.146 4.702 4.556 -0.000 0.000 0.271 22 H C 1.254 176.440 175.328 -0.236 0.000 1.000 22 H CA 0.039 56.025 56.048 -0.103 0.000 1.149 22 H CB -0.287 29.455 29.762 -0.034 0.000 1.375 22 H HN 0.167 nan 8.280 nan 0.000 0.582 23 Q N 0.644 120.382 119.800 -0.104 0.000 2.002 23 Q HA -0.065 4.275 4.340 -0.000 0.000 0.204 23 Q C -0.393 174.800 176.000 -1.345 0.000 0.988 23 Q CA 1.900 57.360 55.803 -0.571 0.000 0.843 23 Q CB -0.827 27.608 28.738 -0.505 0.000 0.908 23 Q HN 0.483 nan 8.270 nan 0.000 0.420 24 P HA -0.208 nan 4.420 nan 0.000 0.216 24 P C 0.881 177.682 177.300 -0.831 0.000 1.153 24 P CA 1.355 63.761 63.100 -1.156 0.000 0.858 24 P CB -0.084 31.176 31.700 -0.733 0.000 0.789 25 R N -0.230 119.987 120.500 -0.472 0.000 2.075 25 R HA -0.084 4.256 4.340 -0.000 0.000 0.232 25 R C 2.125 178.329 176.300 -0.160 0.000 1.126 25 R CA 1.610 57.597 56.100 -0.189 0.000 0.963 25 R CB -0.853 29.442 30.300 -0.007 0.000 0.858 25 R HN 0.055 nan 8.270 nan 0.000 0.435 26 A N 0.511 123.200 122.820 -0.219 0.000 1.933 26 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 26 A C 1.708 179.333 177.584 0.067 0.000 1.175 26 A CA 1.252 53.223 52.037 -0.110 0.000 0.628 26 A CB -0.841 18.085 19.000 -0.124 0.000 0.814 26 A HN 0.511 nan 8.150 nan 0.000 0.444 27 W N 0.063 121.333 121.300 -0.050 0.000 2.335 27 W HA -0.132 4.528 4.660 -0.000 0.000 0.311 27 W C 1.969 178.457 176.519 -0.052 0.000 1.213 27 W CA 0.491 57.813 57.345 -0.037 0.000 1.274 27 W CB -1.151 28.339 29.460 0.051 0.000 1.148 27 W HN 0.218 nan 8.180 nan 0.000 0.498 28 I N 0.237 120.898 120.570 0.151 0.000 2.439 28 I HA -0.166 4.004 4.170 -0.000 0.000 0.251 28 I C 2.293 178.458 176.117 0.079 0.000 1.139 28 I CA 0.965 62.330 61.300 0.109 0.000 1.438 28 I CB -1.438 36.621 38.000 0.098 0.000 1.085 28 I HN 0.022 nan 8.210 nan 0.000 0.427 29 R N 0.271 120.805 120.500 0.057 0.000 2.083 29 R HA -0.170 4.170 4.340 -0.000 0.000 0.237 29 R C 2.587 178.908 176.300 0.035 0.000 1.137 29 R CA 1.871 57.994 56.100 0.038 0.000 0.951 29 R CB -0.458 29.849 30.300 0.011 0.000 0.851 29 R HN 0.214 nan 8.270 nan 0.000 0.434 30 S N 0.156 115.884 115.700 0.047 0.000 2.368 30 S HA -0.077 4.393 4.470 -0.000 0.000 0.225 30 S C 1.721 176.326 174.600 0.009 0.000 1.030 30 S CA 0.973 59.193 58.200 0.034 0.000 0.999 30 S CB -0.027 63.203 63.200 0.049 0.000 0.844 30 S HN 0.078 nan 8.310 nan 0.000 0.459 31 L N 1.616 122.838 121.223 -0.001 0.000 2.156 31 L HA 0.005 4.345 4.340 -0.000 0.000 0.208 31 L C 2.846 179.716 176.870 0.000 0.000 1.095 31 L CA 2.003 56.825 54.840 -0.029 0.000 0.770 31 L CB -1.449 40.577 42.059 -0.056 0.000 0.914 31 L HN 0.540 nan 8.230 nan 0.000 0.439 32 T N -3.747 110.821 114.554 0.023 0.000 2.821 32 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 32 T C 1.835 176.548 174.700 0.022 0.000 1.046 32 T CA 1.325 63.440 62.100 0.026 0.000 1.139 32 T CB -0.524 68.367 68.868 0.038 0.000 0.871 32 T HN 0.194 nan 8.240 nan 0.000 0.454 33 N N 1.466 120.179 118.700 0.022 0.000 2.120 33 N HA 0.005 4.745 4.740 -0.000 0.000 0.188 33 N C 1.730 177.258 175.510 0.029 0.000 1.024 33 N CA 1.283 54.349 53.050 0.026 0.000 0.852 33 N CB -0.582 37.922 38.487 0.028 0.000 1.003 33 N HN 0.518 nan 8.380 nan 0.000 0.424 34 I N 0.376 120.955 120.570 0.016 0.000 2.286 34 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 34 I C 1.482 177.599 176.117 -0.000 0.000 1.115 34 I CA 1.001 62.304 61.300 0.005 0.000 1.392 34 I CB -0.321 37.662 38.000 -0.028 0.000 1.065 34 I HN 0.176 nan 8.210 nan 0.000 0.418 35 D N 1.180 121.580 120.400 0.001 0.000 2.116 35 D HA -0.204 4.436 4.640 -0.000 0.000 0.193 35 D C 2.265 178.573 176.300 0.013 0.000 0.998 35 D CA 1.762 55.764 54.000 0.004 0.000 0.836 35 D CB -0.222 40.584 40.800 0.010 0.000 0.951 35 D HN 0.376 nan 8.370 nan 0.000 0.449 36 A N 0.360 123.193 122.820 0.022 0.000 1.972 36 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 36 A C 2.240 179.850 177.584 0.042 0.000 1.169 36 A CA 0.862 52.916 52.037 0.030 0.000 0.635 36 A CB -0.543 18.475 19.000 0.030 0.000 0.810 36 A HN 0.246 nan 8.150 nan 0.000 0.446 37 L N -1.408 119.848 121.223 0.054 0.000 2.592 37 L HA 0.104 4.444 4.340 -0.000 0.000 0.227 37 L C 2.280 179.178 176.870 0.048 0.000 1.127 37 L CA 0.049 54.945 54.840 0.095 0.000 0.884 37 L CB -0.176 41.978 42.059 0.158 0.000 1.065 37 L HN 0.303 nan 8.230 nan 0.000 0.457 38 R N 1.043 121.548 120.500 0.008 0.000 2.091 38 R HA -0.192 4.148 4.340 -0.000 0.000 0.238 38 R C 2.577 178.856 176.300 -0.036 0.000 1.136 38 R CA 2.118 58.199 56.100 -0.031 0.000 0.959 38 R CB -0.400 29.886 30.300 -0.023 0.000 0.856 38 R HN 0.446 nan 8.270 nan 0.000 0.437 39 S N -0.609 115.089 115.700 -0.003 0.000 2.368 39 S HA -0.033 4.437 4.470 -0.000 0.000 0.224 39 S C 2.193 176.800 174.600 0.011 0.000 1.029 39 S CA 0.855 59.056 58.200 0.002 0.000 0.988 39 S CB -0.513 62.697 63.200 0.017 0.000 0.838 39 S HN 0.391 nan 8.310 nan 0.000 0.462 40 A N 2.097 124.950 122.820 0.056 0.000 1.877 40 A HA 0.110 4.430 4.320 -0.000 0.000 0.216 40 A C 2.369 179.913 177.584 -0.066 0.000 1.186 40 A CA 1.510 53.629 52.037 0.136 0.000 0.620 40 A CB -0.990 18.207 19.000 0.329 0.000 0.822 40 A HN 0.543 nan 8.150 nan 0.000 0.443 41 L N -0.336 120.707 121.223 -0.300 0.000 2.012 41 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 41 L C 2.383 179.080 176.870 -0.289 0.000 1.073 41 L CA 1.514 55.991 54.840 -0.605 0.000 0.748 41 L CB -0.610 41.176 42.059 -0.455 0.000 0.891 41 L HN 0.369 nan 8.230 nan 0.000 0.431 42 N N -0.046 118.555 118.700 -0.164 0.000 2.166 42 N HA -0.164 4.576 4.740 -0.000 0.000 0.186 42 N C 1.586 177.052 175.510 -0.073 0.000 1.019 42 N CA 1.095 54.081 53.050 -0.107 0.000 0.856 42 N CB -0.539 37.906 38.487 -0.071 0.000 0.993 42 N HN 0.277 nan 8.380 nan 0.000 0.426 43 N N 0.225 118.905 118.700 -0.033 0.000 2.166 43 N HA -0.118 4.622 4.740 -0.000 0.000 0.186 43 N C 1.484 177.010 175.510 0.027 0.000 1.019 43 N CA 0.502 53.556 53.050 0.007 0.000 0.856 43 N CB -0.453 38.067 38.487 0.054 0.000 0.993 43 N HN 0.262 nan 8.380 nan 0.000 0.426 44 F N 0.831 120.703 119.950 -0.130 0.000 2.187 44 F HA 0.130 4.657 4.527 -0.000 0.000 0.295 44 F C 1.874 177.572 175.800 -0.171 0.000 1.091 44 F CA 0.851 58.778 58.000 -0.122 0.000 1.308 44 F CB -0.092 38.824 39.000 -0.141 0.000 1.030 44 F HN -0.087 nan 8.300 nan 0.000 0.487 45 L N -0.321 120.776 121.223 -0.210 0.000 2.249 45 L HA -0.024 4.316 4.340 -0.000 0.000 0.207 45 L C 2.260 178.993 176.870 -0.229 0.000 1.090 45 L CA 0.776 55.458 54.840 -0.264 0.000 0.802 45 L CB -0.580 41.405 42.059 -0.122 0.000 0.947 45 L HN 0.079 nan 8.230 nan 0.000 0.453 46 E N 0.377 120.478 120.200 -0.165 0.000 2.077 46 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 46 E C -0.635 175.875 176.600 -0.151 0.000 0.989 46 E CA 1.256 57.582 56.400 -0.123 0.000 0.800 46 E CB -0.819 28.831 29.700 -0.083 0.000 0.746 46 E HN 0.424 nan 8.360 nan 0.000 0.452 47 P HA -0.154 nan 4.420 nan 0.000 0.218 47 P C 1.223 178.368 177.300 -0.259 0.000 1.148 47 P CA 1.121 64.102 63.100 -0.199 0.000 0.822 47 P CB 0.001 31.573 31.700 -0.213 0.000 0.784 48 L N -1.603 119.395 121.223 -0.376 0.000 2.044 48 L HA -0.072 4.268 4.340 -0.000 0.000 0.205 48 L C 2.355 179.080 176.870 -0.242 0.000 1.075 48 L CA 1.130 55.721 54.840 -0.414 0.000 0.747 48 L CB -1.039 40.656 42.059 -0.607 0.000 0.903 48 L HN -0.079 nan 8.230 nan 0.000 0.435 49 L N -0.436 120.677 121.223 -0.183 0.000 2.362 49 L HA -0.076 4.264 4.340 -0.000 0.000 0.219 49 L C 2.380 179.190 176.870 -0.099 0.000 1.134 49 L CA 0.303 55.073 54.840 -0.116 0.000 0.807 49 L CB -0.406 41.627 42.059 -0.044 0.000 0.927 49 L HN 0.201 nan 8.230 nan 0.000 0.447 50 R N 0.730 121.167 120.500 -0.105 0.000 2.299 50 R HA 0.061 4.401 4.340 -0.000 0.000 0.197 50 R C 0.222 176.474 176.300 -0.080 0.000 0.971 50 R CA 0.297 56.347 56.100 -0.082 0.000 1.030 50 R CB -0.256 30.000 30.300 -0.074 0.000 0.932 50 R HN 0.307 nan 8.270 nan 0.000 0.477 51 K N 1.420 121.762 120.400 -0.096 0.000 2.292 51 K HA -0.015 4.305 4.320 -0.000 0.000 0.290 51 K C 0.941 177.491 176.600 -0.083 0.000 1.083 51 K CA -0.101 56.139 56.287 -0.078 0.000 0.918 51 K CB 1.109 33.566 32.500 -0.073 0.000 1.089 51 K HN -0.149 nan 8.250 nan 0.000 0.473 52 E N 3.320 123.478 120.200 -0.070 0.000 2.160 52 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 52 E C 1.024 177.560 176.600 -0.107 0.000 0.991 52 E CA 1.790 58.143 56.400 -0.079 0.000 0.810 52 E CB 0.056 29.720 29.700 -0.060 0.000 0.742 52 E HN 0.614 nan 8.360 nan 0.000 0.466 53 N N 0.634 119.272 118.700 -0.103 0.000 2.322 53 N HA -0.024 4.716 4.740 -0.000 0.000 0.194 53 N C 0.184 175.581 175.510 -0.189 0.000 1.126 53 N CA -0.183 52.764 53.050 -0.170 0.000 0.845 53 N CB -0.414 38.020 38.487 -0.087 0.000 0.976 53 N HN 0.197 nan 8.380 nan 0.000 0.475 54 L N 1.446 122.587 121.223 -0.138 0.000 2.499 54 L HA 0.155 4.495 4.340 -0.000 0.000 0.273 54 L C -0.032 176.728 176.870 -0.184 0.000 1.195 54 L CA 0.221 54.984 54.840 -0.129 0.000 0.882 54 L CB 0.281 42.250 42.059 -0.151 0.000 1.133 54 L HN -0.035 nan 8.230 nan 0.000 0.483 55 R N 5.102 125.517 120.500 -0.142 0.000 2.368 55 R HA 0.640 4.980 4.340 -0.000 0.000 0.302 55 R C -0.952 175.225 176.300 -0.206 0.000 1.002 55 R CA -0.289 55.714 56.100 -0.162 0.000 0.929 55 R CB 0.992 31.249 30.300 -0.072 0.000 1.073 55 R HN 0.646 nan 8.270 nan 0.000 0.464 56 I N 4.073 124.455 120.570 -0.313 0.000 2.389 56 I HA 0.429 4.599 4.170 -0.000 0.000 0.288 56 I C -0.366 175.633 176.117 -0.197 0.000 0.999 56 I CA -0.417 60.660 61.300 -0.371 0.000 1.129 56 I CB 1.404 38.876 38.000 -0.880 0.000 1.288 56 I HN 0.337 nan 8.210 nan 0.000 0.444 57 I N 6.678 127.187 120.570 -0.102 0.000 2.406 57 I HA 0.341 4.511 4.170 -0.000 0.000 0.290 57 I C -0.889 175.232 176.117 0.006 0.000 0.999 57 I CA -0.818 60.466 61.300 -0.027 0.000 1.124 57 I CB 1.956 39.940 38.000 -0.027 0.000 1.289 57 I HN 0.292 nan 8.210 nan 0.000 0.441 58 L N 5.599 126.866 121.223 0.073 0.000 2.275 58 L HA 0.491 4.831 4.340 -0.000 0.000 0.288 58 L C 0.196 177.145 176.870 0.132 0.000 1.046 58 L CA 0.235 55.157 54.840 0.137 0.000 0.805 58 L CB 1.455 43.695 42.059 0.301 0.000 1.193 58 L HN 0.497 nan 8.230 nan 0.000 0.426 59 T N 2.186 116.803 114.554 0.106 0.000 2.881 59 T HA 0.866 5.216 4.350 -0.000 0.000 0.290 59 T C -0.425 174.375 174.700 0.167 0.000 1.000 59 T CA -0.372 61.780 62.100 0.087 0.000 0.978 59 T CB 1.183 70.054 68.868 0.005 0.000 0.997 59 T HN 0.767 nan 8.240 nan 0.000 0.443 60 G N 1.623 110.494 108.800 0.118 0.000 2.684 60 G HA2 0.749 4.709 3.960 -0.000 0.000 0.290 60 G HA3 0.749 4.709 3.960 -0.000 0.000 0.290 60 G C -1.454 173.425 174.900 -0.036 0.000 1.425 60 G CA -0.334 44.816 45.100 0.084 0.000 0.822 60 G HN 0.956 nan 8.290 nan 0.000 0.482 61 A N -0.599 122.182 122.820 -0.064 0.000 2.325 61 A HA 0.925 5.245 4.320 -0.000 0.000 0.333 61 A C 1.177 178.639 177.584 -0.203 0.000 1.155 61 A CA 0.840 52.813 52.037 -0.106 0.000 0.814 61 A CB 0.804 19.772 19.000 -0.053 0.000 1.206 61 A HN 2.711 nan 8.150 nan 0.000 0.482 62 G N 1.119 109.766 108.800 -0.256 0.000 2.651 62 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.315 62 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.315 62 G C 1.193 175.574 174.900 -0.866 0.000 1.258 62 G CA 1.261 46.129 45.100 -0.387 0.000 1.002 62 G HN 1.327 nan 8.290 nan 0.000 0.551 63 T N 0.876 115.064 114.554 -0.609 0.000 2.737 63 T HA -0.099 4.251 4.350 -0.000 0.000 0.269 63 T C 2.740 177.101 174.700 -0.565 0.000 1.040 63 T CA 2.321 64.052 62.100 -0.615 0.000 1.142 63 T CB -0.432 68.319 68.868 -0.195 0.000 0.861 63 T HN 0.512 nan 8.240 nan 0.000 0.456 64 S N 0.950 116.421 115.700 -0.381 0.000 2.419 64 S HA 0.029 4.499 4.470 -0.000 0.000 0.233 64 S C 2.432 176.875 174.600 -0.261 0.000 1.016 64 S CA 0.733 58.776 58.200 -0.260 0.000 0.974 64 S CB -0.329 62.818 63.200 -0.087 0.000 0.786 64 S HN 0.602 nan 8.310 nan 0.000 0.492 65 A N 0.762 123.357 122.820 -0.374 0.000 2.015 65 A HA 0.033 4.352 4.320 -0.000 0.000 0.219 65 A C 1.489 179.022 177.584 -0.084 0.000 1.163 65 A CA 0.960 52.864 52.037 -0.221 0.000 0.646 65 A CB -0.607 18.256 19.000 -0.228 0.000 0.806 65 A HN 0.475 nan 8.150 nan 0.000 0.448 66 F N -0.035 119.842 119.950 -0.123 0.000 2.558 66 F HA 0.076 4.603 4.527 -0.000 0.000 0.298 66 F C 1.882 177.574 175.800 -0.180 0.000 1.119 66 F CA -0.519 57.390 58.000 -0.150 0.000 1.451 66 F CB -0.930 37.966 39.000 -0.173 0.000 1.091 66 F HN 0.145 nan 8.300 nan 0.000 0.563 67 I N 0.174 120.672 120.570 -0.119 0.000 2.127 67 I HA -0.254 3.916 4.170 -0.000 0.000 0.241 67 I C 2.783 178.835 176.117 -0.109 0.000 1.075 67 I CA 1.784 62.924 61.300 -0.266 0.000 1.334 67 I CB -1.160 36.408 38.000 -0.720 0.000 1.040 67 I HN 0.190 nan 8.210 nan 0.000 0.405 68 G N 0.139 108.937 108.800 -0.003 0.000 2.432 68 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.219 68 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.219 68 G C 1.231 176.170 174.900 0.065 0.000 1.135 68 G CA 0.781 45.936 45.100 0.091 0.000 0.767 68 G HN 0.294 nan 8.290 nan 0.000 0.550 69 D N 0.635 121.072 120.400 0.063 0.000 2.149 69 D HA -0.084 4.556 4.640 -0.000 0.000 0.198 69 D C 2.452 178.763 176.300 0.019 0.000 0.990 69 D CA 0.617 54.647 54.000 0.050 0.000 0.839 69 D CB -0.068 40.765 40.800 0.055 0.000 0.948 69 D HN 0.406 nan 8.370 nan 0.000 0.460 70 I N 0.486 121.050 120.570 -0.010 0.000 2.333 70 I HA -0.099 4.070 4.170 -0.000 0.000 0.246 70 I C 2.324 178.434 176.117 -0.011 0.000 1.106 70 I CA 0.727 62.004 61.300 -0.039 0.000 1.411 70 I CB 0.009 37.942 38.000 -0.113 0.000 1.082 70 I HN 0.003 nan 8.210 nan 0.000 0.420 71 I N -2.594 117.977 120.570 0.003 0.000 4.035 71 I HA 0.333 4.503 4.170 -0.000 0.000 0.321 71 I C 2.340 178.508 176.117 0.085 0.000 1.289 71 I CA 0.411 61.740 61.300 0.049 0.000 1.236 71 I CB -0.109 37.903 38.000 0.019 0.000 1.076 71 I HN -0.066 nan 8.210 nan 0.000 0.418 72 A N 2.631 125.492 122.820 0.068 0.000 1.902 72 A HA 0.060 4.380 4.320 -0.000 0.000 0.217 72 A C 0.131 177.753 177.584 0.063 0.000 1.181 72 A CA 1.627 53.701 52.037 0.062 0.000 0.623 72 A CB -1.827 17.241 19.000 0.114 0.000 0.818 72 A HN 0.390 nan 8.150 nan 0.000 0.443 73 P HA -0.155 nan 4.420 nan 0.000 0.216 73 P C 1.338 178.698 177.300 0.101 0.000 1.153 73 P CA 1.097 64.250 63.100 0.088 0.000 0.848 73 P CB -0.211 31.543 31.700 0.090 0.000 0.787 74 W N 0.524 121.806 121.300 -0.029 0.000 2.335 74 W HA -0.154 4.506 4.660 0.000 0.000 0.311 74 W C 1.965 178.446 176.519 -0.062 0.000 1.213 74 W CA 1.425 58.755 57.345 -0.025 0.000 1.274 74 W CB -0.991 28.447 29.460 -0.036 0.000 1.148 74 W HN -0.225 nan 8.180 nan 0.000 0.498 75 L N 0.402 121.565 121.223 -0.100 0.000 2.042 75 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 75 L C 2.752 179.356 176.870 -0.443 0.000 1.076 75 L CA 1.549 56.060 54.840 -0.547 0.000 0.749 75 L CB -1.396 40.033 42.059 -1.050 0.000 0.893 75 L HN 0.118 nan 8.230 nan 0.000 0.432 76 A N 0.175 122.907 122.820 -0.147 0.000 1.883 76 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 76 A C 2.525 180.083 177.584 -0.044 0.000 1.186 76 A CA 2.378 54.460 52.037 0.075 0.000 0.624 76 A CB -0.812 18.248 19.000 0.100 0.000 0.822 76 A HN 0.543 nan 8.150 nan 0.000 0.444 77 S N -1.367 114.263 115.700 -0.118 0.000 2.371 77 S HA -0.210 4.260 4.470 -0.000 0.000 0.224 77 S C 1.998 176.464 174.600 -0.222 0.000 1.029 77 S CA 1.241 59.360 58.200 -0.134 0.000 0.978 77 S CB -0.929 62.216 63.200 -0.093 0.000 0.833 77 S HN 0.725 nan 8.310 nan 0.000 0.466 78 H N 2.140 120.876 119.070 -0.557 0.000 2.321 78 H HA -0.093 4.463 4.556 -0.000 0.000 0.300 78 H C 2.328 177.449 175.328 -0.345 0.000 1.087 78 H CA 2.157 57.826 56.048 -0.632 0.000 1.319 78 H CB -0.343 28.621 29.762 -1.331 0.000 1.379 78 H HN 0.691 nan 8.280 nan 0.000 0.501 79 T N -3.318 111.100 114.554 -0.227 0.000 3.054 79 T HA 0.181 4.531 4.350 -0.000 0.000 0.259 79 T C 1.661 176.322 174.700 -0.064 0.000 1.092 79 T CA 0.985 63.027 62.100 -0.096 0.000 1.121 79 T CB 0.028 68.971 68.868 0.125 0.000 0.912 79 T HN 0.538 nan 8.240 nan 0.000 0.489 80 G N 1.572 110.336 108.800 -0.060 0.000 2.162 80 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.260 80 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.260 80 G C 0.048 174.941 174.900 -0.012 0.000 0.976 80 G CA 0.275 45.350 45.100 -0.043 0.000 0.655 80 G HN 0.631 nan 8.290 nan 0.000 0.533 81 K N 0.025 120.455 120.400 0.050 0.000 2.168 81 K HA 0.341 4.661 4.320 -0.000 0.000 0.239 81 K C 0.337 176.927 176.600 -0.017 0.000 0.999 81 K CA -0.938 55.341 56.287 -0.012 0.000 0.900 81 K CB 0.432 32.896 32.500 -0.059 0.000 1.111 81 K HN 0.244 nan 8.250 nan 0.000 0.452 82 N N 1.033 119.628 118.700 -0.175 0.000 3.178 82 N HA 0.122 4.862 4.740 -0.000 0.000 0.300 82 N C -1.018 174.362 175.510 -0.216 0.000 1.242 82 N CA -0.172 52.787 53.050 -0.153 0.000 1.192 82 N CB -0.327 38.053 38.487 -0.178 0.000 1.463 82 N HN 0.212 nan 8.380 nan 0.000 0.539 83 F N 1.129 121.017 119.950 -0.103 0.000 2.427 83 F HA 0.267 4.793 4.527 -0.000 0.000 0.352 83 F C 1.187 176.954 175.800 -0.054 0.000 1.100 83 F CA -0.398 57.539 58.000 -0.105 0.000 1.191 83 F CB 0.885 39.814 39.000 -0.118 0.000 1.128 83 F HN 0.138 nan 8.300 nan 0.000 0.533 84 S N 1.940 117.719 115.700 0.132 0.000 2.685 84 S HA 0.926 5.396 4.470 -0.000 0.000 0.282 84 S C -1.209 173.448 174.600 0.094 0.000 1.159 84 S CA -0.990 57.270 58.200 0.099 0.000 0.833 84 S CB 1.720 64.955 63.200 0.057 0.000 1.151 84 S HN 0.841 nan 8.310 nan 0.000 0.485 85 A N 0.808 123.672 122.820 0.073 0.000 2.319 85 A HA 0.773 5.093 4.320 -0.000 0.000 0.310 85 A C -1.061 176.524 177.584 0.002 0.000 1.152 85 A CA -0.745 51.330 52.037 0.062 0.000 0.783 85 A CB 1.006 20.053 19.000 0.078 0.000 1.184 85 A HN 1.140 nan 8.150 nan 0.000 0.474 86 V N 4.267 124.155 119.914 -0.044 0.000 2.525 86 V HA 0.390 4.510 4.120 -0.000 0.000 0.299 86 V C -2.600 173.408 176.094 -0.143 0.000 1.034 86 V CA -1.768 60.429 62.300 -0.172 0.000 0.863 86 V CB 1.897 33.531 31.823 -0.316 0.000 0.999 86 V HN 0.776 nan 8.190 nan 0.000 0.423 87 P HA 0.127 nan 4.420 nan 0.000 0.269 87 P C 1.223 178.456 177.300 -0.111 0.000 1.209 87 P CA 0.035 63.080 63.100 -0.092 0.000 0.776 87 P CB 0.576 32.233 31.700 -0.072 0.000 0.876 88 T N -1.773 112.742 114.554 -0.065 0.000 2.833 88 T HA -0.188 4.162 4.350 -0.000 0.000 0.269 88 T C 1.551 176.221 174.700 -0.050 0.000 1.054 88 T CA 2.029 64.097 62.100 -0.052 0.000 1.135 88 T CB -1.673 67.181 68.868 -0.022 0.000 0.869 88 T HN 0.498 nan 8.240 nan 0.000 0.466 89 T N 0.090 114.618 114.554 -0.042 0.000 2.833 89 T HA -0.132 4.218 4.350 -0.000 0.000 0.269 89 T C 1.566 176.256 174.700 -0.017 0.000 1.054 89 T CA 1.394 63.485 62.100 -0.016 0.000 1.135 89 T CB -0.510 68.356 68.868 -0.003 0.000 0.869 89 T HN 0.305 nan 8.240 nan 0.000 0.466 90 D N 1.353 121.707 120.400 -0.077 0.000 2.137 90 D HA 0.120 4.760 4.640 -0.000 0.000 0.202 90 D C 2.234 178.490 176.300 -0.074 0.000 0.970 90 D CA 0.550 54.492 54.000 -0.097 0.000 0.837 90 D CB -0.360 40.241 40.800 -0.332 0.000 0.981 90 D HN 0.346 nan 8.370 nan 0.000 0.475 91 L N 0.519 121.647 121.223 -0.157 0.000 2.079 91 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 91 L C 2.461 179.294 176.870 -0.062 0.000 1.081 91 L CA 0.737 55.518 54.840 -0.098 0.000 0.752 91 L CB -0.370 41.619 42.059 -0.116 0.000 0.896 91 L HN -0.046 nan 8.230 nan 0.000 0.433 92 V N -0.443 119.456 119.914 -0.024 0.000 2.453 92 V HA -0.198 3.922 4.120 -0.000 0.000 0.247 92 V C 2.626 178.759 176.094 0.063 0.000 1.048 92 V CA 2.143 64.453 62.300 0.016 0.000 1.049 92 V CB -0.551 31.291 31.823 0.032 0.000 0.672 92 V HN 0.672 nan 8.190 nan 0.000 0.457 93 T N -3.284 111.315 114.554 0.075 0.000 3.009 93 T HA 0.026 4.376 4.350 -0.000 0.000 0.258 93 T C 0.986 175.762 174.700 0.126 0.000 1.063 93 T CA 0.705 62.874 62.100 0.115 0.000 1.139 93 T CB -0.101 68.832 68.868 0.107 0.000 0.890 93 T HN 0.455 nan 8.240 nan 0.000 0.471 94 N N 2.324 121.089 118.700 0.109 0.000 2.646 94 N HA 0.245 4.985 4.740 -0.000 0.000 0.303 94 N C -2.905 172.588 175.510 -0.029 0.000 1.921 94 N CA -0.940 52.164 53.050 0.090 0.000 0.872 94 N CB 1.754 40.340 38.487 0.164 0.000 1.327 94 N HN 0.391 nan 8.380 nan 0.000 0.492 98 Y N 0.287 120.499 120.300 -0.147 0.000 2.494 98 Y HA 0.428 4.978 4.550 -0.000 0.000 0.271 98 Y C 0.701 176.523 175.900 -0.130 0.000 1.113 98 Y CA -0.050 57.979 58.100 -0.119 0.000 1.240 98 Y CB 1.091 39.479 38.460 -0.119 0.000 1.268 98 Y HN -0.222 nan 8.280 nan 0.000 0.510 99 L N 2.105 123.270 121.223 -0.097 0.000 2.257 99 L HA 0.336 4.676 4.340 -0.000 0.000 0.290 99 L C -0.271 176.587 176.870 -0.020 0.000 1.044 99 L CA -0.450 54.328 54.840 -0.104 0.000 0.810 99 L CB 0.603 42.492 42.059 -0.284 0.000 1.193 99 L HN 0.100 nan 8.230 nan 0.000 0.425 100 N N 5.097 123.811 118.700 0.024 0.000 2.469 100 N HA 0.295 5.035 4.740 -0.000 0.000 0.253 100 N C -2.030 173.480 175.510 0.000 0.000 0.970 100 N CA -1.986 51.075 53.050 0.018 0.000 0.940 100 N CB 1.963 40.472 38.487 0.037 0.000 1.128 100 N HN 0.211 nan 8.380 nan 0.000 0.503 101 P HA 0.042 nan 4.420 nan 0.000 0.230 101 P C 0.490 177.742 177.300 -0.081 0.000 1.158 101 P CA 0.569 63.663 63.100 -0.009 0.000 0.769 101 P CB 0.341 32.044 31.700 0.005 0.000 0.807 102 A N -1.709 120.994 122.820 -0.194 0.000 2.218 102 A HA 0.021 4.341 4.320 -0.000 0.000 0.209 102 A C 0.549 177.914 177.584 -0.365 0.000 1.168 102 A CA 0.648 52.503 52.037 -0.302 0.000 0.804 102 A CB -0.614 18.140 19.000 -0.410 0.000 0.834 102 A HN 0.170 nan 8.150 nan 0.000 0.482 103 H N -1.160 117.906 119.070 -0.006 0.000 2.797 103 H HA 0.451 5.007 4.556 -0.000 0.000 0.372 103 H C -2.940 172.380 175.328 -0.013 0.000 1.168 103 H CA -2.578 53.462 56.048 -0.012 0.000 1.163 103 H CB 0.913 30.663 29.762 -0.020 0.000 1.778 103 H HN -0.026 nan 8.280 nan 0.000 0.551 104 P HA 0.130 nan 4.420 nan 0.000 0.272 104 P C -0.610 176.731 177.300 0.069 0.000 1.223 104 P CA -0.467 62.688 63.100 0.092 0.000 0.784 104 P CB 0.774 32.554 31.700 0.133 0.000 0.923 105 L N 2.916 124.164 121.223 0.043 0.000 2.408 105 L HA 0.620 4.960 4.340 -0.000 0.000 0.268 105 L C -1.677 175.207 176.870 0.024 0.000 0.986 105 L CA -0.921 53.918 54.840 -0.002 0.000 0.820 105 L CB 1.844 43.880 42.059 -0.039 0.000 1.303 105 L HN 0.128 nan 8.230 nan 0.000 0.411 106 L N 5.429 126.640 121.223 -0.021 0.000 2.294 106 L HA 0.591 4.931 4.340 -0.000 0.000 0.283 106 L C -1.514 175.322 176.870 -0.055 0.000 1.015 106 L CA -0.342 54.494 54.840 -0.007 0.000 0.831 106 L CB 1.357 43.401 42.059 -0.025 0.000 1.217 106 L HN 0.705 nan 8.230 nan 0.000 0.420 107 L N 6.626 127.805 121.223 -0.074 0.000 2.257 107 L HA 0.523 4.863 4.340 -0.000 0.000 0.290 107 L C -0.776 176.111 176.870 0.028 0.000 1.044 107 L CA -0.075 54.746 54.840 -0.032 0.000 0.810 107 L CB 0.834 42.886 42.059 -0.012 0.000 1.193 107 L HN 0.437 nan 8.230 nan 0.000 0.425 108 I N 4.344 124.896 120.570 -0.030 0.000 2.291 108 I HA 0.272 4.442 4.170 -0.000 0.000 0.290 108 I C 0.060 175.987 176.117 -0.316 0.000 1.050 108 I CA -0.055 61.165 61.300 -0.133 0.000 1.245 108 I CB 0.511 38.428 38.000 -0.138 0.000 1.405 108 I HN 0.543 nan 8.210 nan 0.000 0.478 109 S N 6.849 122.392 115.700 -0.262 0.000 2.422 109 S HA 0.572 5.042 4.470 -0.000 0.000 0.308 109 S C -0.401 174.028 174.600 -0.285 0.000 1.097 109 S CA -0.381 57.702 58.200 -0.196 0.000 1.099 109 S CB 0.504 63.681 63.200 -0.038 0.000 0.976 109 S HN 0.226 nan 8.310 nan 0.000 0.471 110 F N 1.879 121.851 119.950 0.036 0.000 2.404 110 F HA 0.662 5.189 4.527 -0.000 0.000 0.345 110 F C 1.035 176.829 175.800 -0.009 0.000 1.110 110 F CA -0.524 57.486 58.000 0.016 0.000 1.130 110 F CB 1.495 40.494 39.000 -0.001 0.000 1.129 110 F HN 0.624 nan 8.300 nan 0.000 0.500 111 G N 2.994 111.894 108.800 0.167 0.000 2.659 111 G HA2 0.290 4.250 3.960 -0.000 0.000 0.291 111 G HA3 0.290 4.250 3.960 -0.000 0.000 0.291 111 G C 0.015 174.922 174.900 0.011 0.000 1.379 111 G CA -0.831 44.309 45.100 0.067 0.000 1.254 111 G HN 0.664 nan 8.290 nan 0.000 0.590 112 R N 1.467 121.958 120.500 -0.015 0.000 2.082 112 R HA -0.135 4.205 4.340 -0.000 0.000 0.234 112 R C 2.577 178.725 176.300 -0.253 0.000 1.136 112 R CA 2.848 58.896 56.100 -0.087 0.000 0.935 112 R CB -0.219 30.069 30.300 -0.020 0.000 0.842 112 R HN 0.614 nan 8.270 nan 0.000 0.430 113 S N -1.298 114.312 115.700 -0.150 0.000 2.446 113 S HA 0.101 4.571 4.470 -0.000 0.000 0.225 113 S C 1.497 176.039 174.600 -0.096 0.000 1.016 113 S CA 0.740 58.852 58.200 -0.148 0.000 0.943 113 S CB 0.173 63.390 63.200 0.028 0.000 0.786 113 S HN 0.746 nan 8.310 nan 0.000 0.508 114 G N 1.453 110.222 108.800 -0.052 0.000 2.168 114 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.263 114 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.263 114 G C 0.402 175.300 174.900 -0.004 0.000 0.977 114 G CA 0.584 45.673 45.100 -0.017 0.000 0.659 114 G HN 0.664 nan 8.290 nan 0.000 0.533 115 N N -0.575 118.125 118.700 -0.000 0.000 2.171 115 N HA 0.256 4.996 4.740 -0.000 0.000 0.212 115 N C 0.760 176.275 175.510 0.009 0.000 1.184 115 N CA 0.405 53.459 53.050 0.007 0.000 0.888 115 N CB 0.713 39.210 38.487 0.016 0.000 1.038 115 N HN 0.291 nan 8.380 nan 0.000 0.517 116 S N 1.895 117.600 115.700 0.009 0.000 2.575 116 S HA 0.052 4.521 4.470 -0.000 0.000 0.295 116 S C -1.450 173.154 174.600 0.006 0.000 1.267 116 S CA -1.160 57.045 58.200 0.010 0.000 1.074 116 S CB 0.705 63.910 63.200 0.009 0.000 0.829 116 S HN 0.037 nan 8.310 nan 0.000 0.497 117 P HA -0.104 nan 4.420 nan 0.000 0.216 117 P C 0.959 178.262 177.300 0.006 0.000 1.150 117 P CA 1.288 64.389 63.100 0.003 0.000 0.843 117 P CB 0.101 31.800 31.700 -0.000 0.000 0.787 118 E N -0.808 119.397 120.200 0.008 0.000 2.110 118 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 118 E C 2.065 178.666 176.600 0.003 0.000 0.988 118 E CA 1.292 57.697 56.400 0.008 0.000 0.804 118 E CB -0.420 29.284 29.700 0.007 0.000 0.745 118 E HN 0.202 nan 8.360 nan 0.000 0.458 119 S N 0.164 115.865 115.700 0.002 0.000 2.355 119 S HA -0.128 4.342 4.470 -0.000 0.000 0.222 119 S C 2.185 176.780 174.600 -0.008 0.000 1.031 119 S CA 0.977 59.177 58.200 -0.000 0.000 0.993 119 S CB -0.168 63.034 63.200 0.003 0.000 0.859 119 S HN 0.060 nan 8.310 nan 0.000 0.453 120 V N 2.139 122.047 119.914 -0.009 0.000 2.343 120 V HA -0.179 3.941 4.120 -0.000 0.000 0.247 120 V C 2.668 178.757 176.094 -0.009 0.000 1.051 120 V CA 1.665 63.955 62.300 -0.018 0.000 1.036 120 V CB -1.246 30.569 31.823 -0.013 0.000 0.654 120 V HN 0.536 nan 8.190 nan 0.000 0.451 121 A N 0.041 122.864 122.820 0.005 0.000 1.902 121 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 121 A C 2.418 180.012 177.584 0.016 0.000 1.181 121 A CA 2.094 54.143 52.037 0.020 0.000 0.623 121 A CB -0.753 18.266 19.000 0.031 0.000 0.818 121 A HN 0.571 nan 8.150 nan 0.000 0.443 122 A N -0.634 122.188 122.820 0.004 0.000 1.933 122 A HA 0.026 4.346 4.320 -0.000 0.000 0.218 122 A C 2.221 179.819 177.584 0.024 0.000 1.175 122 A CA 1.705 53.741 52.037 -0.003 0.000 0.628 122 A CB -0.857 18.136 19.000 -0.011 0.000 0.814 122 A HN 0.371 nan 8.150 nan 0.000 0.444 123 V N 0.119 120.042 119.914 0.016 0.000 2.295 123 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 123 V C 2.408 178.522 176.094 0.032 0.000 1.049 123 V CA 2.325 64.632 62.300 0.011 0.000 1.024 123 V CB -0.861 30.860 31.823 -0.171 0.000 0.648 123 V HN 0.646 nan 8.190 nan 0.000 0.447 124 E N -0.035 120.170 120.200 0.010 0.000 2.085 124 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 124 E C 2.228 178.876 176.600 0.080 0.000 0.994 124 E CA 1.377 57.800 56.400 0.037 0.000 0.801 124 E CB -0.222 29.500 29.700 0.037 0.000 0.743 124 E HN 0.491 nan 8.360 nan 0.000 0.453 125 L N 0.408 121.674 121.223 0.070 0.000 2.056 125 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 125 L C 2.552 179.492 176.870 0.117 0.000 1.078 125 L CA 0.902 55.792 54.840 0.083 0.000 0.749 125 L CB -0.391 41.641 42.059 -0.044 0.000 0.901 125 L HN 0.150 nan 8.230 nan 0.000 0.433 126 A N 0.157 123.024 122.820 0.078 0.000 1.902 126 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 126 A C 2.062 179.719 177.584 0.122 0.000 1.181 126 A CA 1.889 53.978 52.037 0.087 0.000 0.623 126 A CB -0.562 18.505 19.000 0.111 0.000 0.818 126 A HN 0.423 nan 8.150 nan 0.000 0.443 127 N N -0.148 118.644 118.700 0.153 0.000 2.120 127 N HA -0.162 4.578 4.740 -0.000 0.000 0.188 127 N C 1.924 177.482 175.510 0.080 0.000 1.024 127 N CA 1.580 54.700 53.050 0.117 0.000 0.852 127 N CB -0.453 38.103 38.487 0.116 0.000 1.003 127 N HN 0.665 nan 8.380 nan 0.000 0.424 128 Q N -0.867 118.995 119.800 0.102 0.000 2.084 128 Q HA -0.047 4.293 4.340 -0.000 0.000 0.202 128 Q C 1.543 177.547 176.000 0.005 0.000 0.978 128 Q CA 1.137 56.975 55.803 0.060 0.000 0.844 128 Q CB -0.102 28.688 28.738 0.086 0.000 0.898 128 Q HN 0.320 nan 8.270 nan 0.000 0.426 129 F N -0.385 119.521 119.950 -0.073 0.000 2.270 129 F HA -0.000 4.527 4.527 -0.000 0.000 0.295 129 F C 0.732 176.494 175.800 -0.063 0.000 1.087 129 F CA 0.321 58.268 58.000 -0.089 0.000 1.365 129 F CB 0.672 39.584 39.000 -0.146 0.000 1.056 129 F HN -0.241 nan 8.300 nan 0.000 0.506 130 V N 1.804 121.790 119.914 0.121 0.000 2.334 130 V HA 0.179 4.299 4.120 -0.000 0.000 0.281 130 V C -1.608 174.475 176.094 -0.018 0.000 1.016 130 V CA -1.390 60.933 62.300 0.038 0.000 0.832 130 V CB 1.211 33.044 31.823 0.017 0.000 0.999 130 V HN -0.059 nan 8.190 nan 0.000 0.439 131 P HA -0.139 nan 4.420 nan 0.000 0.215 131 P C 0.563 177.805 177.300 -0.097 0.000 1.153 131 P CA 0.990 64.060 63.100 -0.051 0.000 0.853 131 P CB 0.418 32.094 31.700 -0.040 0.000 0.788 132 E N -0.567 119.566 120.200 -0.113 0.000 2.103 132 E HA 0.292 4.642 4.350 -0.000 0.000 0.254 132 E C -1.443 174.946 176.600 -0.352 0.000 0.940 132 E CA -0.589 55.680 56.400 -0.217 0.000 0.771 132 E CB -0.101 29.549 29.700 -0.083 0.000 1.153 132 E HN 0.001 nan 8.360 nan 0.000 0.428 133 C N 5.254 124.244 119.300 -0.516 0.000 2.441 133 C HA 0.623 5.083 4.460 -0.000 0.000 0.318 133 C C -1.420 173.172 174.990 -0.664 0.000 1.222 133 C CA -0.402 58.348 59.018 -0.447 0.000 1.474 133 C CB 0.049 27.654 27.740 -0.226 0.000 2.125 133 C HN 0.723 nan 8.230 nan 0.000 0.479 134 Y N 2.608 122.781 120.300 -0.212 0.000 2.536 134 Y HA 0.595 5.144 4.550 -0.000 0.000 0.347 134 Y C -0.003 175.732 175.900 -0.275 0.000 1.000 134 Y CA -0.622 57.424 58.100 -0.089 0.000 1.051 134 Y CB 1.368 39.807 38.460 -0.034 0.000 1.259 134 Y HN 0.710 nan 8.280 nan 0.000 0.468 135 H N 1.437 120.747 119.070 0.401 0.000 2.679 135 H HA 0.585 5.141 4.556 -0.000 0.000 0.360 135 H C -1.549 173.932 175.328 0.255 0.000 1.105 135 H CA -0.753 55.437 56.048 0.236 0.000 1.196 135 H CB 2.197 32.026 29.762 0.111 0.000 1.636 135 H HN 0.486 nan 8.280 nan 0.000 0.531 136 L N 5.000 126.399 121.223 0.293 0.000 2.470 136 L HA 0.407 4.747 4.340 -0.000 0.000 0.253 136 L C -2.743 174.183 176.870 0.093 0.000 1.163 136 L CA -1.782 53.182 54.840 0.206 0.000 0.932 136 L CB 0.793 43.021 42.059 0.282 0.000 1.213 136 L HN 0.415 nan 8.230 nan 0.000 0.485 137 P HA 0.194 nan 4.420 nan 0.000 0.271 137 P C -0.666 176.658 177.300 0.041 0.000 1.216 137 P CA 0.368 63.474 63.100 0.011 0.000 0.771 137 P CB 0.865 32.575 31.700 0.017 0.000 0.864 138 I N 2.321 122.892 120.570 0.001 0.000 2.420 138 I HA 0.337 4.507 4.170 -0.000 0.000 0.282 138 I C 0.339 176.538 176.117 0.136 0.000 1.019 138 I CA -0.137 61.221 61.300 0.097 0.000 1.130 138 I CB 1.774 39.858 38.000 0.141 0.000 1.262 138 I HN 0.261 nan 8.210 nan 0.000 0.454 139 T N 3.871 118.487 114.554 0.103 0.000 2.883 139 T HA 0.308 4.658 4.350 -0.000 0.000 0.301 139 T C 0.148 174.823 174.700 -0.041 0.000 1.158 139 T CA -0.358 61.767 62.100 0.041 0.000 1.007 139 T CB 1.418 70.312 68.868 0.044 0.000 1.186 139 T HN 0.616 nan 8.240 nan 0.000 0.499 140 C N 2.848 122.072 119.300 -0.125 0.000 2.906 140 C HA 0.463 4.923 4.460 -0.000 0.000 0.274 140 C C 0.644 175.448 174.990 -0.309 0.000 1.257 140 C CA -0.544 58.364 59.018 -0.184 0.000 1.695 140 C CB -1.673 25.974 27.740 -0.155 0.000 1.958 140 C HN 0.739 nan 8.230 nan 0.000 0.619 141 N N 1.122 119.624 118.700 -0.330 0.000 2.491 141 N HA 0.098 4.838 4.740 -0.000 0.000 0.274 141 N C 0.733 176.107 175.510 -0.227 0.000 1.023 141 N CA -0.064 52.821 53.050 -0.275 0.000 0.902 141 N CB 0.724 39.016 38.487 -0.324 0.000 1.267 141 N HN 0.167 nan 8.380 nan 0.000 0.503 142 E N 3.141 123.182 120.200 -0.266 0.000 2.204 142 E HA -0.108 4.242 4.350 -0.000 0.000 0.195 142 E C 0.671 177.205 176.600 -0.110 0.000 0.990 142 E CA 0.938 57.096 56.400 -0.404 0.000 0.821 142 E CB 0.226 29.736 29.700 -0.317 0.000 0.750 142 E HN 0.649 nan 8.360 nan 0.000 0.477 143 A N 0.652 123.447 122.820 -0.042 0.000 2.218 143 A HA 0.266 4.586 4.320 -0.000 0.000 0.209 143 A C 1.326 178.931 177.584 0.035 0.000 1.168 143 A CA 0.572 52.619 52.037 0.017 0.000 0.804 143 A CB -0.266 18.743 19.000 0.015 0.000 0.834 143 A HN 0.235 nan 8.150 nan 0.000 0.482 144 G N -1.949 106.867 108.800 0.027 0.000 2.569 144 G HA2 0.411 4.371 3.960 -0.000 0.000 0.249 144 G HA3 0.411 4.371 3.960 -0.000 0.000 0.249 144 G C 1.120 176.048 174.900 0.048 0.000 1.216 144 G CA 0.091 45.207 45.100 0.027 0.000 0.845 144 G HN 0.515 nan 8.290 nan 0.000 0.568 145 A N 0.963 123.796 122.820 0.021 0.000 1.883 145 A HA -0.071 4.248 4.320 -0.000 0.000 0.217 145 A C 2.464 180.047 177.584 -0.003 0.000 1.186 145 A CA 1.397 53.437 52.037 0.005 0.000 0.624 145 A CB -0.576 18.419 19.000 -0.007 0.000 0.822 145 A HN 0.598 nan 8.150 nan 0.000 0.444 146 L N -2.238 118.988 121.223 0.005 0.000 1.997 146 L HA -0.279 4.060 4.340 -0.000 0.000 0.216 146 L C 2.637 179.511 176.870 0.007 0.000 1.074 146 L CA 2.396 57.233 54.840 -0.005 0.000 0.763 146 L CB -0.708 41.361 42.059 0.016 0.000 0.890 146 L HN 0.604 nan 8.230 nan 0.000 0.434 147 Y N 0.297 120.556 120.300 -0.069 0.000 2.114 147 Y HA -0.265 4.285 4.550 -0.000 0.000 0.284 147 Y C 2.881 178.730 175.900 -0.084 0.000 1.143 147 Y CA 1.574 59.627 58.100 -0.078 0.000 1.135 147 Y CB -0.137 38.279 38.460 -0.072 0.000 0.980 147 Y HN 0.172 nan 8.280 nan 0.000 0.499 148 Q N 0.176 119.985 119.800 0.016 0.000 2.079 148 Q HA -0.169 4.171 4.340 -0.000 0.000 0.200 148 Q C 1.854 177.781 176.000 -0.122 0.000 0.974 148 Q CA 1.438 57.208 55.803 -0.056 0.000 0.840 148 Q CB -0.581 28.167 28.738 0.016 0.000 0.898 148 Q HN 0.551 nan 8.270 nan 0.000 0.430 149 N N 0.844 119.483 118.700 -0.102 0.000 2.166 149 N HA -0.108 4.632 4.740 -0.000 0.000 0.186 149 N C 1.635 177.055 175.510 -0.150 0.000 1.019 149 N CA 1.311 54.295 53.050 -0.111 0.000 0.856 149 N CB -0.273 38.151 38.487 -0.106 0.000 0.993 149 N HN 0.237 nan 8.380 nan 0.000 0.426 150 A N 1.806 124.506 122.820 -0.199 0.000 1.873 150 A HA -0.057 4.263 4.320 -0.000 0.000 0.215 150 A C 2.240 179.659 177.584 -0.275 0.000 1.186 150 A CA 1.136 53.040 52.037 -0.221 0.000 0.616 150 A CB -0.727 18.125 19.000 -0.247 0.000 0.823 150 A HN 0.412 nan 8.150 nan 0.000 0.442 151 I N -2.676 117.658 120.570 -0.393 0.000 2.361 151 I HA -0.164 4.006 4.170 -0.000 0.000 0.251 151 I C 1.093 177.083 176.117 -0.212 0.000 1.133 151 I CA 1.869 62.943 61.300 -0.377 0.000 1.413 151 I CB -0.630 37.086 38.000 -0.474 0.000 1.073 151 I HN 0.061 nan 8.210 nan 0.000 0.424 152 N N 1.837 120.440 118.700 -0.162 0.000 2.571 152 N HA 0.007 4.747 4.740 -0.000 0.000 0.189 152 N C -0.150 175.320 175.510 -0.066 0.000 1.154 152 N CA 0.751 53.743 53.050 -0.096 0.000 0.907 152 N CB -0.038 38.403 38.487 -0.077 0.000 0.977 152 N HN 0.664 nan 8.380 nan 0.000 0.449 153 S N -1.685 113.976 115.700 -0.065 0.000 2.540 153 S HA 0.341 4.811 4.470 -0.000 0.000 0.275 153 S C -0.113 174.502 174.600 0.026 0.000 1.123 153 S CA -0.959 57.234 58.200 -0.013 0.000 0.907 153 S CB 2.171 65.371 63.200 -0.001 0.000 1.081 153 S HN -0.070 nan 8.310 nan 0.000 0.476 154 D N 1.339 121.780 120.400 0.068 0.000 2.363 154 D HA -0.063 4.577 4.640 -0.000 0.000 0.226 154 D C 0.822 177.274 176.300 0.253 0.000 1.020 154 D CA 0.535 54.612 54.000 0.128 0.000 0.892 154 D CB -0.062 40.805 40.800 0.112 0.000 0.900 154 D HN 0.711 nan 8.370 nan 0.000 0.531 155 N N 0.764 119.617 118.700 0.254 0.000 2.322 155 N HA 0.085 4.825 4.740 -0.000 0.000 0.194 155 N C -0.164 175.683 175.510 0.562 0.000 1.126 155 N CA -0.214 53.083 53.050 0.411 0.000 0.845 155 N CB 0.532 39.133 38.487 0.191 0.000 0.976 155 N HN -0.091 nan 8.380 nan 0.000 0.475 156 A N -0.144 122.882 122.820 0.342 0.000 2.515 156 A HA 0.734 5.054 4.320 -0.000 0.000 0.296 156 A C -1.934 175.451 177.584 -0.331 0.000 1.094 156 A CA -0.791 51.324 52.037 0.130 0.000 0.718 156 A CB 1.387 20.433 19.000 0.076 0.000 1.307 156 A HN 0.229 nan 8.150 nan 0.000 0.408 157 F N 1.080 120.593 119.950 -0.728 0.000 2.617 157 F HA 0.627 5.154 4.527 -0.000 0.000 0.325 157 F C -0.026 175.533 175.800 -0.402 0.000 1.179 157 F CA -0.193 57.345 58.000 -0.771 0.000 0.965 157 F CB 1.437 39.621 39.000 -1.359 0.000 1.232 157 F HN 0.866 nan 8.300 nan 0.000 0.461 158 A N 5.685 128.266 122.820 -0.399 0.000 2.305 158 A HA 0.741 5.061 4.320 -0.000 0.000 0.322 158 A C -1.960 175.649 177.584 0.042 0.000 1.187 158 A CA -0.614 51.320 52.037 -0.172 0.000 0.825 158 A CB 1.337 20.074 19.000 -0.439 0.000 1.164 158 A HN 0.724 nan 8.150 nan 0.000 0.498 159 L N 2.855 124.205 121.223 0.211 0.000 2.319 159 L HA 0.618 4.957 4.340 -0.000 0.000 0.281 159 L C -0.632 176.355 176.870 0.196 0.000 1.005 159 L CA -0.407 54.573 54.840 0.233 0.000 0.828 159 L CB 1.194 43.376 42.059 0.204 0.000 1.227 159 L HN 0.737 nan 8.230 nan 0.000 0.415 163 A N 1.520 124.315 122.820 -0.043 0.000 1.948 163 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 163 A C 1.641 179.215 177.584 -0.016 0.000 1.177 163 A CA 2.201 54.223 52.037 -0.025 0.000 0.636 163 A CB -0.521 18.461 19.000 -0.029 0.000 0.815 163 A HN 0.754 nan 8.150 nan 0.000 0.449 164 E N 0.522 120.677 120.200 -0.074 0.000 2.338 164 E HA -0.158 4.192 4.350 -0.000 0.000 0.197 164 E C 1.491 178.072 176.600 -0.031 0.000 1.007 164 E CA 1.625 57.961 56.400 -0.105 0.000 0.849 164 E CB -1.207 28.296 29.700 -0.329 0.000 0.774 164 E HN 0.660 nan 8.360 nan 0.000 0.506 165 T N -2.235 112.313 114.554 -0.010 0.000 3.148 165 T HA -0.074 4.276 4.350 -0.000 0.000 0.253 165 T C 0.822 175.608 174.700 0.144 0.000 1.134 165 T CA 0.037 62.197 62.100 0.099 0.000 1.051 165 T CB -0.917 68.001 68.868 0.082 0.000 0.959 165 T HN 0.371 nan 8.240 nan 0.000 0.525 166 H N 2.191 121.261 119.070 -0.001 0.000 3.198 166 H HA 0.164 4.720 4.556 -0.000 0.000 0.255 166 H C -0.680 174.629 175.328 -0.033 0.000 1.729 166 H CA -1.105 54.929 56.048 -0.023 0.000 1.495 166 H CB -0.387 29.343 29.762 -0.054 0.000 1.807 166 H HN 0.227 nan 8.280 nan 0.000 0.554 167 D N 3.062 123.571 120.400 0.182 0.000 2.493 167 D HA -0.062 4.578 4.640 -0.000 0.000 0.240 167 D C 1.135 177.415 176.300 -0.033 0.000 1.142 167 D CA 0.321 54.367 54.000 0.077 0.000 0.872 167 D CB 0.879 41.726 40.800 0.079 0.000 1.173 167 D HN 0.661 nan 8.370 nan 0.000 0.467 168 R N 1.631 122.020 120.500 -0.185 0.000 2.127 168 R HA 0.064 4.404 4.340 -0.000 0.000 0.217 168 R C 1.363 177.605 176.300 -0.098 0.000 1.074 168 R CA 0.287 56.188 56.100 -0.332 0.000 0.991 168 R CB 0.011 29.748 30.300 -0.939 0.000 0.895 168 R HN 0.374 nan 8.270 nan 0.000 0.450 169 G N 0.795 109.619 108.800 0.039 0.000 2.432 169 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.239 169 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.239 169 G C 0.515 175.475 174.900 0.100 0.000 1.291 169 G CA -0.357 44.822 45.100 0.131 0.000 0.863 169 G HN 0.328 nan 8.290 nan 0.000 0.560 170 F N 2.227 122.207 119.950 0.050 0.000 2.234 170 F HA 0.305 4.832 4.527 -0.000 0.000 0.299 170 F C 1.493 177.317 175.800 0.040 0.000 1.087 170 F CA 0.280 58.302 58.000 0.037 0.000 1.340 170 F CB -0.228 38.794 39.000 0.036 0.000 1.031 170 F HN 0.521 nan 8.300 nan 0.000 0.500 174 S N 2.525 118.320 115.700 0.159 0.000 2.423 174 S HA -0.069 4.401 4.470 -0.000 0.000 0.231 174 S C 2.254 176.998 174.600 0.240 0.000 1.014 174 S CA 1.842 60.203 58.200 0.270 0.000 0.965 174 S CB -1.021 62.420 63.200 0.402 0.000 0.785 174 S HN 1.051 nan 8.310 nan 0.000 0.495 175 S N 2.804 118.598 115.700 0.157 0.000 2.351 175 S HA -0.097 4.373 4.470 -0.000 0.000 0.220 175 S C 1.911 176.558 174.600 0.077 0.000 1.035 175 S CA 1.052 59.316 58.200 0.106 0.000 1.031 175 S CB -1.073 62.167 63.200 0.067 0.000 0.928 175 S HN 0.655 nan 8.310 nan 0.000 0.433 176 I N 2.701 123.293 120.570 0.038 0.000 2.202 176 I HA -0.207 3.963 4.170 -0.000 0.000 0.242 176 I C 2.655 178.754 176.117 -0.029 0.000 1.091 176 I CA 2.041 63.314 61.300 -0.046 0.000 1.368 176 I CB -0.756 37.194 38.000 -0.083 0.000 1.058 176 I HN 0.599 nan 8.210 nan 0.000 0.410 177 T N -1.541 113.077 114.554 0.105 0.000 2.821 177 T HA -0.046 4.304 4.350 -0.000 0.000 0.267 177 T C 1.202 176.013 174.700 0.185 0.000 1.046 177 T CA 1.106 63.310 62.100 0.173 0.000 1.139 177 T CB -1.173 68.003 68.868 0.514 0.000 0.871 177 T HN 0.346 nan 8.240 nan 0.000 0.454 182 S N -0.360 115.257 115.700 -0.137 0.000 2.356 182 S HA -0.206 4.264 4.470 -0.000 0.000 0.223 182 S C 1.876 176.491 174.600 0.026 0.000 1.032 182 S CA 1.565 59.734 58.200 -0.050 0.000 1.005 182 S CB -0.760 62.464 63.200 0.039 0.000 0.867 182 S HN 0.865 nan 8.310 nan 0.000 0.449 183 C N 1.815 121.207 119.300 0.153 0.000 2.413 183 C HA -0.021 4.439 4.460 -0.000 0.000 0.276 183 C C 2.480 177.624 174.990 0.257 0.000 1.248 183 C CA 0.654 59.852 59.018 0.300 0.000 1.742 183 C CB -1.635 26.400 27.740 0.492 0.000 2.017 183 C HN 0.560 nan 8.230 nan 0.000 0.481 184 L N 1.054 122.343 121.223 0.110 0.000 2.012 184 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 184 L C 2.960 179.853 176.870 0.038 0.000 1.073 184 L CA 1.921 56.806 54.840 0.075 0.000 0.748 184 L CB -0.739 41.279 42.059 -0.070 0.000 0.891 184 L HN 0.447 nan 8.230 nan 0.000 0.431 185 A N -0.716 122.054 122.820 -0.083 0.000 1.969 185 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 185 A C 2.324 179.856 177.584 -0.086 0.000 1.169 185 A CA 1.459 53.432 52.037 -0.106 0.000 0.635 185 A CB -0.689 18.203 19.000 -0.181 0.000 0.810 185 A HN 0.201 nan 8.150 nan 0.000 0.445 186 V N -1.544 118.297 119.914 -0.121 0.000 2.295 186 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 186 V C 2.141 177.994 176.094 -0.401 0.000 1.049 186 V CA 2.097 64.202 62.300 -0.325 0.000 1.024 186 V CB -0.792 30.723 31.823 -0.514 0.000 0.648 186 V HN 0.594 nan 8.190 nan 0.000 0.447 187 F N -0.400 119.589 119.950 0.065 0.000 2.656 187 F HA 0.468 4.995 4.527 -0.000 0.000 0.291 187 F C 1.413 177.263 175.800 0.084 0.000 1.122 187 F CA 0.650 58.709 58.000 0.097 0.000 1.427 187 F CB 0.012 39.093 39.000 0.136 0.000 1.125 187 F HN 0.077 nan 8.300 nan 0.000 0.583 188 A N 0.664 123.608 122.820 0.206 0.000 3.105 188 A HA 0.385 4.705 4.320 -0.000 0.000 0.297 188 A C -1.751 175.908 177.584 0.126 0.000 0.977 188 A CA -0.818 51.336 52.037 0.194 0.000 1.020 188 A CB -0.470 18.644 19.000 0.190 0.000 1.098 188 A HN -0.051 nan 8.150 nan 0.000 0.497 189 P HA -0.183 nan 4.420 nan 0.000 0.225 189 P C 1.063 178.396 177.300 0.056 0.000 1.148 189 P CA 1.158 64.278 63.100 0.033 0.000 0.779 189 P CB 0.253 31.954 31.700 0.002 0.000 0.780 190 E N -0.069 120.189 120.200 0.096 0.000 2.347 190 E HA -0.076 4.274 4.350 -0.000 0.000 0.196 190 E C 0.905 177.576 176.600 0.118 0.000 1.008 190 E CA 1.302 57.764 56.400 0.103 0.000 0.852 190 E CB -1.123 28.648 29.700 0.119 0.000 0.783 190 E HN 0.167 nan 8.360 nan 0.000 0.505 191 T N 0.411 115.044 114.554 0.130 0.000 3.085 191 T HA 0.238 4.588 4.350 -0.000 0.000 0.241 191 T C 0.631 175.357 174.700 0.044 0.000 0.988 191 T CA -0.009 62.160 62.100 0.115 0.000 1.117 191 T CB 0.504 69.471 68.868 0.165 0.000 0.978 191 T HN 0.025 nan 8.240 nan 0.000 0.454 192 I N 4.283 124.867 120.570 0.022 0.000 2.390 192 I HA 0.493 4.663 4.170 -0.000 0.000 0.283 192 I C -0.724 175.358 176.117 -0.059 0.000 1.016 192 I CA -0.882 60.391 61.300 -0.045 0.000 1.151 192 I CB 0.259 38.177 38.000 -0.136 0.000 1.293 192 I HN 0.386 nan 8.210 nan 0.000 0.458 193 N N 2.254 120.938 118.700 -0.026 0.000 2.972 193 N HA 0.237 4.977 4.740 -0.000 0.000 0.262 193 N C 0.477 175.996 175.510 0.016 0.000 1.478 193 N CA -0.543 52.493 53.050 -0.023 0.000 0.841 193 N CB 0.591 39.080 38.487 0.003 0.000 1.512 193 N HN 0.182 nan 8.380 nan 0.000 0.548 194 S N -1.757 113.954 115.700 0.017 0.000 2.500 194 S HA -0.137 4.333 4.470 -0.000 0.000 0.239 194 S C 0.946 175.592 174.600 0.076 0.000 0.989 194 S CA 0.744 58.975 58.200 0.052 0.000 0.951 194 S CB -0.370 62.853 63.200 0.039 0.000 0.759 194 S HN 0.519 nan 8.310 nan 0.000 0.523 195 Q N 1.490 121.326 119.800 0.060 0.000 2.159 195 Q HA 0.013 4.353 4.340 -0.000 0.000 0.194 195 Q C 2.736 178.769 176.000 0.055 0.000 0.968 195 Q CA 1.998 57.836 55.803 0.058 0.000 0.837 195 Q CB -1.289 27.475 28.738 0.042 0.000 0.920 195 Q HN 0.831 nan 8.270 nan 0.000 0.485 196 T N -1.108 113.473 114.554 0.044 0.000 2.833 196 T HA -0.111 4.238 4.350 -0.000 0.000 0.269 196 T C 1.658 176.348 174.700 -0.016 0.000 1.054 196 T CA 0.872 62.979 62.100 0.012 0.000 1.135 196 T CB -0.453 68.418 68.868 0.005 0.000 0.869 196 T HN 0.064 nan 8.240 nan 0.000 0.466 197 F N 2.048 121.910 119.950 -0.148 0.000 2.604 197 F HA 0.323 4.850 4.527 -0.000 0.000 0.298 197 F C 2.392 178.119 175.800 -0.122 0.000 1.131 197 F CA -0.269 57.600 58.000 -0.219 0.000 1.457 197 F CB -0.192 38.657 39.000 -0.253 0.000 1.095 197 F HN 0.032 nan 8.300 nan 0.000 0.574 198 R N -0.012 120.510 120.500 0.037 0.000 2.120 198 R HA -0.154 4.186 4.340 -0.000 0.000 0.234 198 R C 1.644 177.960 176.300 0.028 0.000 1.123 198 R CA 1.483 57.633 56.100 0.083 0.000 0.975 198 R CB -0.430 29.966 30.300 0.160 0.000 0.866 198 R HN 0.245 nan 8.270 nan 0.000 0.446 199 D N 0.039 120.409 120.400 -0.050 0.000 2.144 199 D HA -0.113 4.527 4.640 -0.000 0.000 0.199 199 D C 1.927 178.224 176.300 -0.006 0.000 0.984 199 D CA 1.072 55.075 54.000 0.005 0.000 0.834 199 D CB -0.075 40.737 40.800 0.021 0.000 0.955 199 D HN 0.047 nan 8.370 nan 0.000 0.465 200 V N 1.508 121.164 119.914 -0.430 0.000 2.323 200 V HA -0.165 3.955 4.120 -0.000 0.000 0.244 200 V C 2.604 178.554 176.094 -0.240 0.000 1.041 200 V CA 1.605 63.577 62.300 -0.546 0.000 1.025 200 V CB -0.882 29.980 31.823 -1.602 0.000 0.656 200 V HN 0.154 nan 8.190 nan 0.000 0.451 201 A N 0.248 122.893 122.820 -0.292 0.000 1.883 201 A HA -0.293 4.027 4.320 -0.000 0.000 0.217 201 A C 1.983 179.560 177.584 -0.011 0.000 1.186 201 A CA 2.270 54.206 52.037 -0.167 0.000 0.624 201 A CB -0.756 17.946 19.000 -0.496 0.000 0.822 201 A HN 0.533 nan 8.150 nan 0.000 0.444 202 D N -0.955 119.549 120.400 0.173 0.000 2.104 202 D HA -0.158 4.482 4.640 -0.000 0.000 0.194 202 D C 2.105 178.476 176.300 0.119 0.000 0.994 202 D CA 1.414 55.559 54.000 0.240 0.000 0.830 202 D CB -0.332 40.570 40.800 0.170 0.000 0.959 202 D HN 0.498 nan 8.370 nan 0.000 0.452 203 R N -0.057 120.501 120.500 0.097 0.000 2.075 203 R HA -0.071 4.269 4.340 -0.000 0.000 0.232 203 R C 2.185 178.500 176.300 0.025 0.000 1.126 203 R CA 1.143 57.271 56.100 0.046 0.000 0.963 203 R CB -0.290 30.024 30.300 0.025 0.000 0.858 203 R HN 0.195 nan 8.270 nan 0.000 0.435 204 C N 0.170 119.502 119.300 0.053 0.000 2.450 204 C HA -0.020 4.440 4.460 -0.000 0.000 0.279 204 C C 2.549 177.516 174.990 -0.039 0.000 1.335 204 C CA 0.440 59.471 59.018 0.021 0.000 1.749 204 C CB -0.503 27.328 27.740 0.152 0.000 1.963 204 C HN 0.554 nan 8.230 nan 0.000 0.501 205 Q N 1.813 121.604 119.800 -0.014 0.000 2.050 205 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 205 Q C 2.202 178.213 176.000 0.018 0.000 0.980 205 Q CA 2.370 58.185 55.803 0.019 0.000 0.840 205 Q CB -0.449 28.373 28.738 0.140 0.000 0.898 205 Q HN 0.588 nan 8.270 nan 0.000 0.424 206 A N 0.172 123.005 122.820 0.022 0.000 1.908 206 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 206 A C 2.130 179.714 177.584 -0.001 0.000 1.181 206 A CA 1.594 53.638 52.037 0.011 0.000 0.627 206 A CB -0.817 18.190 19.000 0.011 0.000 0.818 206 A HN 0.500 nan 8.150 nan 0.000 0.445 207 I N -0.343 120.205 120.570 -0.036 0.000 2.127 207 I HA -0.296 3.874 4.170 -0.000 0.000 0.241 207 I C 2.434 178.495 176.117 -0.093 0.000 1.075 207 I CA 1.360 62.597 61.300 -0.104 0.000 1.334 207 I CB -0.394 37.436 38.000 -0.283 0.000 1.040 207 I HN 0.304 nan 8.210 nan 0.000 0.405 208 L N -0.141 121.049 121.223 -0.055 0.000 2.046 208 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 208 L C 2.651 179.589 176.870 0.114 0.000 1.077 208 L CA 1.634 56.512 54.840 0.064 0.000 0.747 208 L CB -1.011 41.092 42.059 0.073 0.000 0.896 208 L HN 0.273 nan 8.230 nan 0.000 0.432 209 T N -0.724 113.857 114.554 0.045 0.000 2.746 209 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 209 T C 2.084 176.810 174.700 0.044 0.000 1.039 209 T CA 1.661 63.779 62.100 0.029 0.000 1.142 209 T CB -0.265 68.610 68.868 0.012 0.000 0.866 209 T HN 0.541 nan 8.240 nan 0.000 0.444 210 S N 1.386 117.116 115.700 0.049 0.000 2.442 210 S HA 0.026 4.496 4.470 -0.000 0.000 0.236 210 S C 1.771 176.427 174.600 0.093 0.000 1.007 210 S CA 0.704 58.942 58.200 0.064 0.000 0.965 210 S CB -0.662 62.581 63.200 0.071 0.000 0.773 210 S HN 0.505 nan 8.310 nan 0.000 0.504 211 L N 1.150 122.452 121.223 0.132 0.000 2.592 211 L HA 0.314 4.654 4.340 -0.000 0.000 0.227 211 L C 1.886 178.899 176.870 0.237 0.000 1.127 211 L CA 0.084 55.046 54.840 0.203 0.000 0.884 211 L CB -1.166 41.030 42.059 0.227 0.000 1.065 211 L HN 0.604 nan 8.230 nan 0.000 0.457 212 G N 2.198 111.067 108.800 0.115 0.000 2.611 212 G HA2 -0.442 3.518 3.960 -0.000 0.000 0.301 212 G HA3 -0.442 3.518 3.960 -0.000 0.000 0.301 212 G C 0.459 175.291 174.900 -0.114 0.000 1.233 212 G CA 0.567 45.677 45.100 0.017 0.000 0.993 212 G HN 0.549 nan 8.290 nan 0.000 0.553 213 D N 0.016 120.352 120.400 -0.107 0.000 2.328 213 D HA 0.266 4.906 4.640 -0.000 0.000 0.226 213 D C 1.283 177.484 176.300 -0.165 0.000 1.066 213 D CA 0.740 54.592 54.000 -0.246 0.000 0.861 213 D CB -0.202 40.524 40.800 -0.123 0.000 0.912 213 D HN 0.740 nan 8.370 nan 0.000 0.521 214 F N -0.338 119.623 119.950 0.018 0.000 2.656 214 F HA -0.311 4.216 4.527 -0.000 0.000 0.381 214 F C 1.999 177.843 175.800 0.074 0.000 0.603 214 F CA 0.376 58.394 58.000 0.030 0.000 1.335 214 F CB -2.557 36.457 39.000 0.022 0.000 1.836 214 F HN 0.226 nan 8.300 nan 0.000 0.290 215 S N -0.349 115.492 115.700 0.235 0.000 2.419 215 S HA -0.185 4.285 4.470 -0.000 0.000 0.235 215 S C 1.382 176.160 174.600 0.298 0.000 1.019 215 S CA 1.621 59.959 58.200 0.230 0.000 0.982 215 S CB -0.356 62.933 63.200 0.147 0.000 0.789 215 S HN 0.664 nan 8.310 nan 0.000 0.490 216 E N 0.905 121.223 120.200 0.196 0.000 2.502 216 E HA 0.228 4.578 4.350 -0.000 0.000 0.194 216 E C 1.205 177.714 176.600 -0.153 0.000 1.062 216 E CA 0.169 56.633 56.400 0.107 0.000 0.867 216 E CB -0.315 29.428 29.700 0.070 0.000 0.888 216 E HN 0.742 nan 8.360 nan 0.000 0.510 217 G N 0.951 109.700 108.800 -0.085 0.000 2.153 217 G HA2 -0.383 3.576 3.960 -0.000 0.000 0.252 217 G HA3 -0.383 3.576 3.960 -0.000 0.000 0.252 217 G C 0.915 175.733 174.900 -0.136 0.000 0.994 217 G CA 0.182 45.121 45.100 -0.268 0.000 0.698 217 G HN 0.222 nan 8.290 nan 0.000 0.521 218 V N -2.730 117.122 119.914 -0.103 0.000 0.582 218 V HA -0.449 3.671 4.120 -0.000 0.000 0.092 218 V C 1.874 177.873 176.094 -0.159 0.000 1.874 218 V CA 3.204 65.396 62.300 -0.180 0.000 3.418 218 V CB -1.766 29.827 31.823 -0.383 0.000 0.707 218 V HN 0.810 nan 8.190 nan 0.000 0.732 219 F N 2.314 122.313 119.950 0.083 0.000 2.746 219 F HA 0.598 5.125 4.527 -0.000 0.000 0.297 219 F C 1.409 177.322 175.800 0.189 0.000 1.113 219 F CA 0.972 58.961 58.000 -0.019 0.000 1.367 219 F CB 0.310 39.047 39.000 -0.439 0.000 1.111 219 F HN 0.985 nan 8.300 nan 0.000 0.590 220 G N -0.294 108.636 108.800 0.217 0.000 2.498 220 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.651 220 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.651 220 G C -1.095 173.736 174.900 -0.114 0.000 1.284 220 G CA -0.889 44.179 45.100 -0.054 0.000 0.950 220 G HN 0.012 nan 8.290 nan 0.000 0.511 221 Y N 0.798 121.093 120.300 -0.008 0.000 2.736 221 Y HA 0.657 5.207 4.550 -0.000 0.000 0.293 221 Y C 1.411 177.047 175.900 -0.441 0.000 1.062 221 Y CA -0.147 57.799 58.100 -0.257 0.000 1.247 221 Y CB 0.212 38.304 38.460 -0.613 0.000 1.200 221 Y HN 0.963 nan 8.280 nan 0.000 0.552 222 A N 1.910 124.274 122.820 -0.759 0.000 2.425 222 A HA 0.334 4.654 4.320 -0.000 0.000 0.242 222 A C -1.832 175.104 177.584 -1.081 0.000 1.077 222 A CA -1.225 50.256 52.037 -0.926 0.000 0.781 222 A CB -0.055 18.295 19.000 -1.083 0.000 1.020 222 A HN 0.172 nan 8.150 nan 0.000 0.494 223 P HA 0.107 nan 4.420 nan 0.000 0.228 223 P C -0.998 176.216 177.300 -0.145 0.000 1.748 223 P CA -0.309 62.629 63.100 -0.270 0.000 0.909 223 P CB -0.936 30.700 31.700 -0.107 0.000 1.882 224 W N 0.915 122.285 121.300 0.117 0.000 2.137 224 W HA 0.338 4.998 4.660 -0.000 0.000 0.344 224 W C 0.886 177.474 176.519 0.114 0.000 1.286 224 W CA -0.660 56.749 57.345 0.107 0.000 1.240 224 W CB 0.018 29.548 29.460 0.117 0.000 1.141 224 W HN -0.111 nan 8.180 nan 0.000 0.579 225 K N 1.071 121.692 120.400 0.368 0.000 2.425 225 K HA 0.242 4.562 4.320 -0.000 0.000 0.201 225 K C 0.098 176.854 176.600 0.261 0.000 1.128 225 K CA 0.058 56.505 56.287 0.266 0.000 1.000 225 K CB 0.643 33.255 32.500 0.186 0.000 0.961 225 K HN 0.509 nan 8.250 nan 0.000 0.555 226 R N 0.257 120.920 120.500 0.272 0.000 2.621 226 R HA 0.513 4.853 4.340 -0.000 0.000 0.284 226 R C -1.144 175.251 176.300 0.160 0.000 0.998 226 R CA -0.514 55.752 56.100 0.277 0.000 0.895 226 R CB 2.533 33.014 30.300 0.301 0.000 1.195 226 R HN -0.043 nan 8.270 nan 0.000 0.450 227 I N 2.376 123.024 120.570 0.130 0.000 2.498 227 I HA 0.459 4.629 4.170 -0.000 0.000 0.290 227 I C -1.364 174.739 176.117 -0.023 0.000 1.032 227 I CA -0.969 60.276 61.300 -0.091 0.000 1.073 227 I CB 1.881 39.773 38.000 -0.180 0.000 1.251 227 I HN 0.309 nan 8.210 nan 0.000 0.426 228 V N 7.702 127.477 119.914 -0.231 0.000 2.444 228 V HA 0.403 4.523 4.120 -0.000 0.000 0.294 228 V C -1.084 174.704 176.094 -0.511 0.000 1.022 228 V CA -0.521 61.652 62.300 -0.212 0.000 0.850 228 V CB 1.461 33.134 31.823 -0.251 0.000 0.992 228 V HN 0.516 nan 8.190 nan 0.000 0.426 229 Y N 4.944 125.057 120.300 -0.312 0.000 2.342 229 Y HA 0.713 5.263 4.550 -0.000 0.000 0.334 229 Y C 0.043 175.620 175.900 -0.539 0.000 1.067 229 Y CA -0.618 57.166 58.100 -0.528 0.000 1.128 229 Y CB 1.589 39.757 38.460 -0.487 0.000 1.200 229 Y HN 0.426 nan 8.280 nan 0.000 0.464 230 L N 2.873 123.769 121.223 -0.546 0.000 2.385 230 L HA 0.909 5.249 4.340 -0.000 0.000 0.273 230 L C -0.017 176.606 176.870 -0.413 0.000 0.990 230 L CA -0.794 53.780 54.840 -0.443 0.000 0.821 230 L CB 2.264 44.036 42.059 -0.478 0.000 1.279 230 L HN 0.799 nan 8.230 nan 0.000 0.412 231 G N 0.709 109.377 108.800 -0.220 0.000 2.759 231 G HA2 0.500 4.460 3.960 -0.000 0.000 0.297 231 G HA3 0.500 4.460 3.960 -0.000 0.000 0.297 231 G C -1.414 173.465 174.900 -0.037 0.000 1.434 231 G CA -0.347 44.690 45.100 -0.105 0.000 0.980 231 G HN 0.404 nan 8.290 nan 0.000 0.531 232 S N 0.004 115.700 115.700 -0.005 0.000 2.601 232 S HA 0.690 5.160 4.470 -0.000 0.000 0.271 232 S C 1.248 175.865 174.600 0.027 0.000 1.305 232 S CA 0.834 59.039 58.200 0.010 0.000 1.022 232 S CB 1.079 64.290 63.200 0.020 0.000 0.940 232 S HN 2.146 nan 8.310 nan 0.000 0.525 233 G N 2.568 111.380 108.800 0.019 0.000 2.611 233 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.301 233 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.301 233 G C 1.062 175.983 174.900 0.035 0.000 1.233 233 G CA 0.239 45.358 45.100 0.032 0.000 0.993 233 G HN 1.207 nan 8.290 nan 0.000 0.553 234 G N -0.268 108.560 108.800 0.047 0.000 2.470 234 G HA2 0.135 4.095 3.960 -0.000 0.000 0.220 234 G HA3 0.135 4.095 3.960 -0.000 0.000 0.220 234 G C 1.868 176.778 174.900 0.017 0.000 1.121 234 G CA 1.245 46.364 45.100 0.031 0.000 0.766 234 G HN 0.746 nan 8.290 nan 0.000 0.553 235 L N -0.100 121.149 121.223 0.044 0.000 2.353 235 L HA -0.100 4.240 4.340 -0.000 0.000 0.220 235 L C 2.837 179.735 176.870 0.046 0.000 1.133 235 L CA 0.904 55.786 54.840 0.071 0.000 0.798 235 L CB -0.284 41.837 42.059 0.104 0.000 0.922 235 L HN 0.339 nan 8.230 nan 0.000 0.445 236 Q N 0.279 120.082 119.800 0.005 0.000 2.170 236 Q HA -0.159 4.181 4.340 -0.000 0.000 0.203 236 Q C 2.171 178.106 176.000 -0.109 0.000 0.976 236 Q CA 1.480 57.270 55.803 -0.021 0.000 0.858 236 Q CB -0.093 28.655 28.738 0.017 0.000 0.907 236 Q HN 0.537 nan 8.270 nan 0.000 0.433 237 G N 0.225 108.957 108.800 -0.114 0.000 2.422 237 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 237 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 237 G C 1.423 176.186 174.900 -0.229 0.000 1.146 237 G CA 0.786 45.760 45.100 -0.210 0.000 0.769 237 G HN 0.471 nan 8.290 nan 0.000 0.547 238 A N 1.320 124.086 122.820 -0.090 0.000 1.902 238 A HA 0.230 4.550 4.320 -0.000 0.000 0.217 238 A C 2.840 180.447 177.584 0.037 0.000 1.181 238 A CA 2.295 54.322 52.037 -0.016 0.000 0.623 238 A CB -0.879 18.158 19.000 0.060 0.000 0.818 238 A HN 0.809 nan 8.150 nan 0.000 0.443 239 A N -0.311 122.526 122.820 0.027 0.000 1.917 239 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 239 A C 2.260 179.691 177.584 -0.255 0.000 1.182 239 A CA 2.004 53.957 52.037 -0.140 0.000 0.633 239 A CB -0.522 18.393 19.000 -0.142 0.000 0.819 239 A HN 0.571 nan 8.150 nan 0.000 0.448 240 R N -0.591 119.607 120.500 -0.502 0.000 2.073 240 R HA -0.192 4.148 4.340 -0.000 0.000 0.234 240 R C 2.215 178.030 176.300 -0.808 0.000 1.134 240 R CA 1.827 57.312 56.100 -1.026 0.000 0.952 240 R CB -0.239 29.056 30.300 -1.675 0.000 0.850 240 R HN 0.530 nan 8.270 nan 0.000 0.433 241 E N 0.228 120.055 120.200 -0.622 0.000 2.077 241 E HA -0.130 4.219 4.350 -0.000 0.000 0.193 241 E C 1.757 178.278 176.600 -0.132 0.000 0.989 241 E CA 2.140 58.452 56.400 -0.147 0.000 0.800 241 E CB -0.226 29.484 29.700 0.017 0.000 0.746 241 E HN 0.233 nan 8.360 nan 0.000 0.452 242 S N 0.157 115.698 115.700 -0.265 0.000 2.356 242 S HA -0.150 4.320 4.470 -0.000 0.000 0.223 242 S C 2.030 176.460 174.600 -0.283 0.000 1.032 242 S CA 1.196 59.124 58.200 -0.454 0.000 1.005 242 S CB -0.633 61.928 63.200 -1.066 0.000 0.867 242 S HN 0.533 nan 8.310 nan 0.000 0.449 243 A N 1.388 124.121 122.820 -0.144 0.000 1.877 243 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 243 A C 2.120 179.762 177.584 0.095 0.000 1.186 243 A CA 1.443 53.572 52.037 0.154 0.000 0.620 243 A CB -0.801 18.333 19.000 0.223 0.000 0.822 243 A HN 0.404 nan 8.150 nan 0.000 0.443 244 L N -0.352 120.893 121.223 0.037 0.000 2.042 244 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 244 L C 2.178 179.098 176.870 0.083 0.000 1.076 244 L CA 2.003 56.900 54.840 0.094 0.000 0.749 244 L CB -0.521 41.652 42.059 0.191 0.000 0.893 244 L HN 0.189 nan 8.230 nan 0.000 0.432 245 K N -0.696 119.736 120.400 0.054 0.000 2.032 245 K HA -0.107 4.213 4.320 -0.000 0.000 0.209 245 K C 2.128 178.770 176.600 0.069 0.000 1.048 245 K CA 1.567 57.873 56.287 0.032 0.000 0.927 245 K CB -0.846 31.665 32.500 0.018 0.000 0.712 245 K HN 0.287 nan 8.250 nan 0.000 0.441 246 V N 1.667 121.658 119.914 0.129 0.000 2.255 246 V HA -0.255 3.865 4.120 -0.000 0.000 0.247 246 V C 2.468 178.630 176.094 0.113 0.000 1.051 246 V CA 1.429 63.816 62.300 0.145 0.000 1.018 246 V CB -0.448 31.520 31.823 0.241 0.000 0.641 246 V HN 0.141 nan 8.190 nan 0.000 0.445 247 L N 0.037 121.323 121.223 0.106 0.000 1.989 247 L HA -0.208 4.132 4.340 -0.000 0.000 0.211 247 L C 2.468 179.413 176.870 0.124 0.000 1.071 247 L CA 2.039 56.934 54.840 0.092 0.000 0.749 247 L CB -0.908 41.194 42.059 0.071 0.000 0.890 247 L HN 0.402 nan 8.230 nan 0.000 0.431 248 E N -0.924 119.363 120.200 0.146 0.000 2.038 248 E HA -0.238 4.112 4.350 -0.000 0.000 0.195 248 E C 2.231 179.016 176.600 0.308 0.000 1.000 248 E CA 1.513 58.064 56.400 0.251 0.000 0.803 248 E CB -0.268 29.536 29.700 0.173 0.000 0.750 248 E HN 0.442 nan 8.360 nan 0.000 0.448 249 L N 0.534 121.864 121.223 0.179 0.000 2.313 249 L HA -0.047 4.293 4.340 -0.000 0.000 0.214 249 L C 2.309 179.268 176.870 0.149 0.000 1.119 249 L CA 1.118 56.064 54.840 0.176 0.000 0.809 249 L CB -0.220 41.880 42.059 0.069 0.000 0.933 249 L HN 0.251 nan 8.230 nan 0.000 0.449 250 T N -3.218 111.409 114.554 0.122 0.000 3.188 250 T HA 0.374 4.724 4.350 -0.000 0.000 0.250 250 T C 1.069 175.830 174.700 0.102 0.000 1.077 250 T CA 0.230 62.393 62.100 0.106 0.000 0.967 250 T CB 0.164 69.093 68.868 0.102 0.000 1.006 250 T HN 0.267 nan 8.240 nan 0.000 0.552 251 A N 0.349 123.239 122.820 0.116 0.000 2.748 251 A HA 0.083 4.403 4.320 -0.000 0.000 0.297 251 A C 1.845 179.474 177.584 0.074 0.000 1.508 251 A CA 1.001 53.090 52.037 0.086 0.000 0.799 251 A CB -2.279 16.755 19.000 0.056 0.000 1.011 251 A HN 2.171 nan 8.150 nan 0.000 0.500 252 G N -1.860 106.989 108.800 0.082 0.000 2.184 252 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.264 252 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.264 252 G C 0.869 175.810 174.900 0.068 0.000 0.975 252 G CA 1.142 46.281 45.100 0.066 0.000 0.642 252 G HN 0.855 nan 8.290 nan 0.000 0.536 253 K N -0.852 119.596 120.400 0.081 0.000 2.097 253 K HA 0.099 4.419 4.320 -0.000 0.000 0.205 253 K C 1.180 177.848 176.600 0.112 0.000 1.050 253 K CA 0.694 57.034 56.287 0.089 0.000 0.938 253 K CB -0.132 32.422 32.500 0.091 0.000 0.718 253 K HN 0.551 nan 8.250 nan 0.000 0.442 254 L N 1.353 122.650 121.223 0.123 0.000 2.262 254 L HA 0.336 4.676 4.340 -0.000 0.000 0.288 254 L C -0.725 176.199 176.870 0.091 0.000 1.035 254 L CA -0.763 54.168 54.840 0.151 0.000 0.820 254 L CB 0.762 42.939 42.059 0.197 0.000 1.204 254 L HN 0.057 nan 8.230 nan 0.000 0.424 255 A N 4.691 127.557 122.820 0.077 0.000 2.488 255 A HA 0.684 5.004 4.320 -0.000 0.000 0.249 255 A C 0.037 177.528 177.584 -0.156 0.000 1.083 255 A CA 0.309 52.309 52.037 -0.063 0.000 0.768 255 A CB -0.107 18.914 19.000 0.036 0.000 1.017 255 A HN 1.133 nan 8.150 nan 0.000 0.496 256 A N 2.027 124.607 122.820 -0.399 0.000 2.414 256 A HA 0.875 5.195 4.320 -0.000 0.000 0.306 256 A C -0.929 176.323 177.584 -0.552 0.000 1.054 256 A CA -0.448 51.440 52.037 -0.249 0.000 0.724 256 A CB 0.854 19.872 19.000 0.031 0.000 1.267 256 A HN 0.751 nan 8.150 nan 0.000 0.418 257 F N -0.016 119.991 119.950 0.095 0.000 2.629 257 F HA 0.733 5.260 4.527 -0.000 0.000 0.316 257 F C -0.410 175.432 175.800 0.070 0.000 1.081 257 F CA -0.497 57.520 58.000 0.029 0.000 0.954 257 F CB 2.004 40.988 39.000 -0.026 0.000 1.337 257 F HN 0.696 nan 8.300 nan 0.000 0.474 258 Y N -1.152 119.241 120.300 0.154 0.000 2.562 258 Y HA 0.853 5.403 4.550 -0.000 0.000 0.345 258 Y C -1.571 174.330 175.900 0.003 0.000 1.045 258 Y CA -1.066 57.036 58.100 0.004 0.000 1.028 258 Y CB 2.024 40.442 38.460 -0.070 0.000 1.297 258 Y HN 0.598 nan 8.280 nan 0.000 0.463 259 D N -0.253 120.162 120.400 0.025 0.000 2.769 259 D HA 0.290 4.930 4.640 -0.000 0.000 0.309 259 D C -1.451 174.841 176.300 -0.013 0.000 1.315 259 D CA -0.288 53.722 54.000 0.017 0.000 0.780 259 D CB 2.125 42.961 40.800 0.059 0.000 1.312 259 D HN 0.768 nan 8.370 nan 0.000 0.437 260 S N -0.056 115.656 115.700 0.021 0.000 2.616 260 S HA 0.541 5.011 4.470 -0.000 0.000 0.277 260 S C -2.006 172.596 174.600 0.004 0.000 1.234 260 S CA -0.817 57.381 58.200 -0.004 0.000 1.028 260 S CB 2.139 65.349 63.200 0.017 0.000 0.988 260 S HN 0.200 nan 8.310 nan 0.000 0.522 261 P HA -0.146 nan 4.420 nan 0.000 0.216 261 P C 1.785 179.152 177.300 0.112 0.000 1.153 261 P CA 2.088 65.195 63.100 0.013 0.000 0.858 261 P CB -0.332 31.366 31.700 -0.003 0.000 0.789 262 T N -4.030 110.582 114.554 0.097 0.000 2.857 262 T HA -0.025 4.325 4.350 -0.000 0.000 0.266 262 T C 2.181 177.005 174.700 0.206 0.000 1.048 262 T CA 1.332 63.512 62.100 0.134 0.000 1.139 262 T CB -1.695 67.215 68.868 0.069 0.000 0.874 262 T HN 0.079 nan 8.240 nan 0.000 0.455 263 G N 0.455 109.349 108.800 0.157 0.000 2.442 263 G HA2 -0.155 3.804 3.960 -0.000 0.000 0.219 263 G HA3 -0.155 3.804 3.960 -0.000 0.000 0.219 263 G C 1.249 176.289 174.900 0.234 0.000 1.141 263 G CA 0.583 45.787 45.100 0.172 0.000 0.763 263 G HN 0.436 nan 8.290 nan 0.000 0.554 264 F N 1.715 121.677 119.950 0.020 0.000 2.202 264 F HA -0.004 4.523 4.527 -0.000 0.000 0.301 264 F C 2.747 178.522 175.800 -0.041 0.000 1.082 264 F CA 1.043 59.023 58.000 -0.033 0.000 1.313 264 F CB -0.100 38.861 39.000 -0.066 0.000 1.024 264 F HN 0.027 nan 8.300 nan 0.000 0.495 265 R N -1.116 119.389 120.500 0.009 0.000 2.152 265 R HA -0.148 4.192 4.340 -0.000 0.000 0.232 265 R C 0.476 176.595 176.300 -0.302 0.000 1.117 265 R CA 1.201 57.181 56.100 -0.199 0.000 0.981 265 R CB -0.689 29.477 30.300 -0.223 0.000 0.870 265 R HN 0.377 nan 8.270 nan 0.000 0.451 266 H N -0.879 118.135 119.070 -0.094 0.000 2.820 266 H HA 0.196 4.752 4.556 -0.000 0.000 0.291 266 H C 0.967 176.230 175.328 -0.108 0.000 1.412 266 H CA 0.539 56.539 56.048 -0.080 0.000 1.176 266 H CB 0.347 30.084 29.762 -0.042 0.000 1.467 266 H HN 0.440 nan 8.280 nan 0.000 0.517 267 G N 0.164 108.890 108.800 -0.124 0.000 2.799 267 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.200 267 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.200 267 G C -1.043 173.708 174.900 -0.248 0.000 1.206 267 G CA -0.239 44.773 45.100 -0.146 0.000 0.827 267 G HN 0.322 nan 8.290 nan 0.000 0.511 268 P HA 0.031 nan 4.420 nan 0.000 0.219 268 P C 1.481 178.317 177.300 -0.774 0.000 1.146 268 P CA 1.524 64.397 63.100 -0.378 0.000 0.808 268 P CB -0.084 31.517 31.700 -0.165 0.000 0.779 269 K N 0.376 120.092 120.400 -1.141 0.000 2.281 269 K HA -0.135 4.185 4.320 -0.000 0.000 0.203 269 K C 1.931 178.197 176.600 -0.556 0.000 1.046 269 K CA 1.507 57.049 56.287 -1.242 0.000 0.938 269 K CB -0.268 31.722 32.500 -0.849 0.000 0.737 269 K HN 0.193 nan 8.250 nan 0.000 0.458 270 S N 0.898 116.357 115.700 -0.402 0.000 2.442 270 S HA -0.165 4.305 4.470 -0.000 0.000 0.236 270 S C 1.879 176.343 174.600 -0.226 0.000 1.007 270 S CA 1.151 59.200 58.200 -0.251 0.000 0.965 270 S CB -0.603 62.480 63.200 -0.195 0.000 0.773 270 S HN 0.450 nan 8.310 nan 0.000 0.504 271 L N 0.549 121.596 121.223 -0.292 0.000 2.362 271 L HA 0.316 4.656 4.340 -0.000 0.000 0.219 271 L C 0.494 177.258 176.870 -0.175 0.000 1.134 271 L CA 0.258 54.928 54.840 -0.282 0.000 0.807 271 L CB -0.982 40.765 42.059 -0.521 0.000 0.927 271 L HN 0.084 nan 8.230 nan 0.000 0.447 272 V N 3.427 123.268 119.914 -0.123 0.000 2.446 272 V HA 0.219 4.339 4.120 -0.000 0.000 0.276 272 V C -0.089 175.982 176.094 -0.039 0.000 1.030 272 V CA 0.043 62.320 62.300 -0.039 0.000 1.033 272 V CB -0.368 31.461 31.823 0.009 0.000 0.993 272 V HN 0.668 nan 8.190 nan 0.000 0.477 273 D N 2.721 123.115 120.400 -0.010 0.000 2.714 273 D HA 0.283 4.923 4.640 -0.000 0.000 0.278 273 D C 0.360 176.676 176.300 0.026 0.000 1.102 273 D CA -0.608 53.393 54.000 0.002 0.000 1.108 273 D CB 0.735 41.539 40.800 0.006 0.000 1.444 273 D HN 0.389 nan 8.370 nan 0.000 0.568 274 D N -1.553 118.865 120.400 0.029 0.000 2.363 274 D HA -0.057 4.583 4.640 -0.000 0.000 0.226 274 D C 0.134 176.475 176.300 0.068 0.000 1.020 274 D CA 0.472 54.496 54.000 0.040 0.000 0.892 274 D CB -0.250 40.567 40.800 0.027 0.000 0.900 274 D HN 0.575 nan 8.370 nan 0.000 0.531 275 E N -0.638 119.616 120.200 0.089 0.000 2.651 275 E HA 0.138 4.488 4.350 -0.000 0.000 0.208 275 E C -0.494 176.226 176.600 0.201 0.000 0.997 275 E CA -0.190 56.295 56.400 0.143 0.000 1.020 275 E CB 0.784 30.561 29.700 0.128 0.000 1.052 275 E HN 0.052 nan 8.360 nan 0.000 0.465 276 T N 1.568 116.208 114.554 0.144 0.000 2.771 276 T HA 0.310 4.660 4.350 -0.000 0.000 0.281 276 T C -0.609 174.128 174.700 0.062 0.000 0.982 276 T CA -0.599 61.564 62.100 0.106 0.000 0.978 276 T CB 1.312 70.206 68.868 0.043 0.000 0.930 276 T HN 0.005 nan 8.240 nan 0.000 0.447 277 L N 5.480 126.677 121.223 -0.044 0.000 2.276 277 L HA 0.576 4.916 4.340 -0.000 0.000 0.286 277 L C -0.806 175.824 176.870 -0.400 0.000 1.061 277 L CA -0.207 54.453 54.840 -0.300 0.000 0.807 277 L CB 0.649 42.243 42.059 -0.774 0.000 1.177 277 L HN 0.417 nan 8.230 nan 0.000 0.429 278 V N 6.101 125.780 119.914 -0.392 0.000 2.417 278 V HA 0.506 4.625 4.120 -0.000 0.000 0.291 278 V C -0.338 175.398 176.094 -0.597 0.000 1.024 278 V CA -0.680 61.343 62.300 -0.461 0.000 0.861 278 V CB 1.674 33.305 31.823 -0.321 0.000 0.985 278 V HN 0.528 nan 8.190 nan 0.000 0.436 279 V N 5.575 125.034 119.914 -0.759 0.000 2.448 279 V HA 0.473 4.593 4.120 -0.000 0.000 0.295 279 V C -0.220 175.496 176.094 -0.630 0.000 1.025 279 V CA -0.621 61.226 62.300 -0.755 0.000 0.859 279 V CB 1.933 33.163 31.823 -0.988 0.000 0.988 279 V HN 0.605 nan 8.190 nan 0.000 0.431 280 V N 5.256 124.904 119.914 -0.443 0.000 2.370 280 V HA 0.451 4.571 4.120 -0.000 0.000 0.283 280 V C -0.568 175.384 176.094 -0.236 0.000 1.023 280 V CA -0.480 61.597 62.300 -0.371 0.000 0.857 280 V CB 1.279 32.956 31.823 -0.242 0.000 0.985 280 V HN 0.632 nan 8.190 nan 0.000 0.443 281 F N 4.313 123.991 119.950 -0.452 0.000 2.405 281 F HA 0.362 4.889 4.527 -0.000 0.000 0.358 281 F C 0.421 175.913 175.800 -0.513 0.000 1.151 281 F CA -1.022 56.423 58.000 -0.924 0.000 1.161 281 F CB 0.772 38.892 39.000 -1.465 0.000 1.245 281 F HN 0.166 nan 8.300 nan 0.000 0.545 282 V N 2.920 122.827 119.914 -0.010 0.000 2.508 282 V HA 0.100 4.220 4.120 -0.000 0.000 0.281 282 V C 0.753 176.977 176.094 0.216 0.000 1.041 282 V CA -0.513 61.846 62.300 0.097 0.000 1.016 282 V CB 1.127 33.011 31.823 0.102 0.000 0.984 282 V HN 0.798 nan 8.190 nan 0.000 0.478 283 S N 3.607 119.408 115.700 0.168 0.000 2.563 283 S HA 0.007 4.477 4.470 -0.000 0.000 0.284 283 S C 1.450 176.181 174.600 0.219 0.000 1.331 283 S CA 0.134 58.464 58.200 0.216 0.000 1.047 283 S CB 0.713 64.033 63.200 0.200 0.000 0.859 283 S HN 1.109 nan 8.310 nan 0.000 0.514 284 S N 2.939 118.771 115.700 0.219 0.000 2.558 284 S HA 0.047 4.517 4.470 -0.000 0.000 0.217 284 S C 0.641 175.431 174.600 0.317 0.000 0.975 284 S CA -0.189 58.129 58.200 0.197 0.000 0.912 284 S CB -0.285 62.926 63.200 0.019 0.000 0.776 284 S HN 0.856 nan 8.310 nan 0.000 0.526 285 H N 4.066 123.279 119.070 0.239 0.000 2.819 285 H HA 0.235 4.791 4.556 -0.000 0.000 0.303 285 H C -1.823 173.635 175.328 0.216 0.000 1.058 285 H CA -1.514 54.687 56.048 0.255 0.000 1.471 285 H CB 1.592 31.502 29.762 0.246 0.000 1.480 285 H HN 0.113 nan 8.280 nan 0.000 0.517 286 P HA -0.178 nan 4.420 nan 0.000 0.220 286 P C 1.268 178.741 177.300 0.290 0.000 1.148 286 P CA 0.989 64.186 63.100 0.161 0.000 0.803 286 P CB -0.001 31.727 31.700 0.046 0.000 0.782 287 Y N 1.432 121.986 120.300 0.423 0.000 2.153 287 Y HA -0.133 4.417 4.550 -0.000 0.000 0.289 287 Y C 2.307 178.418 175.900 0.351 0.000 1.127 287 Y CA 2.250 60.563 58.100 0.355 0.000 1.131 287 Y CB -1.100 37.577 38.460 0.363 0.000 0.995 287 Y HN -0.150 nan 8.280 nan 0.000 0.505 288 T N 1.889 116.626 114.554 0.306 0.000 2.746 288 T HA -0.212 4.137 4.350 -0.000 0.000 0.267 288 T C 1.816 176.617 174.700 0.169 0.000 1.039 288 T CA 1.877 64.081 62.100 0.173 0.000 1.142 288 T CB -0.392 68.580 68.868 0.173 0.000 0.866 288 T HN 0.529 nan 8.240 nan 0.000 0.444 289 R N 1.580 122.181 120.500 0.168 0.000 2.193 289 R HA -0.070 4.270 4.340 -0.000 0.000 0.229 289 R C 2.108 178.425 176.300 0.027 0.000 1.110 289 R CA 1.275 57.440 56.100 0.108 0.000 0.988 289 R CB -0.489 29.883 30.300 0.120 0.000 0.871 289 R HN 0.427 nan 8.270 nan 0.000 0.458 290 Q N 0.238 120.008 119.800 -0.051 0.000 2.096 290 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 290 Q C 1.552 177.403 176.000 -0.249 0.000 0.982 290 Q CA 2.090 57.772 55.803 -0.201 0.000 0.850 290 Q CB -0.334 28.177 28.738 -0.378 0.000 0.901 290 Q HN 0.496 nan 8.270 nan 0.000 0.422 291 Y N 1.049 121.269 120.300 -0.133 0.000 2.200 291 Y HA -0.200 4.350 4.550 -0.000 0.000 0.290 291 Y C 2.017 177.881 175.900 -0.059 0.000 1.137 291 Y CA 1.125 59.167 58.100 -0.098 0.000 1.163 291 Y CB -0.096 38.298 38.460 -0.110 0.000 0.988 291 Y HN 0.125 nan 8.280 nan 0.000 0.518 292 D N 0.023 120.480 120.400 0.096 0.000 2.117 292 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 292 D C 2.202 178.498 176.300 -0.007 0.000 0.987 292 D CA 1.206 55.226 54.000 0.033 0.000 0.829 292 D CB -0.485 40.333 40.800 0.029 0.000 0.961 292 D HN 0.302 nan 8.370 nan 0.000 0.460 293 L N 0.777 121.988 121.223 -0.020 0.000 2.093 293 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 293 L C 1.927 178.767 176.870 -0.049 0.000 1.085 293 L CA 0.900 55.716 54.840 -0.040 0.000 0.755 293 L CB -0.268 41.764 42.059 -0.046 0.000 0.904 293 L HN -0.097 nan 8.230 nan 0.000 0.435 294 D N 0.152 120.516 120.400 -0.059 0.000 2.117 294 D HA -0.189 4.451 4.640 -0.000 0.000 0.197 294 D C 2.071 178.354 176.300 -0.028 0.000 0.987 294 D CA 1.129 55.095 54.000 -0.057 0.000 0.829 294 D CB -0.093 40.657 40.800 -0.082 0.000 0.961 294 D HN 0.150 nan 8.370 nan 0.000 0.460 295 L N 0.375 121.594 121.223 -0.006 0.000 2.056 295 L HA -0.063 4.277 4.340 -0.000 0.000 0.207 295 L C 2.106 178.967 176.870 -0.016 0.000 1.078 295 L CA 1.089 55.934 54.840 0.007 0.000 0.749 295 L CB -0.551 41.526 42.059 0.030 0.000 0.901 295 L HN -0.027 nan 8.230 nan 0.000 0.433 296 L N 0.027 121.228 121.223 -0.038 0.000 2.012 296 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 296 L C 2.542 179.385 176.870 -0.045 0.000 1.073 296 L CA 2.173 56.980 54.840 -0.054 0.000 0.748 296 L CB -1.091 40.930 42.059 -0.062 0.000 0.891 296 L HN 0.311 nan 8.230 nan 0.000 0.431 297 A N -0.949 121.846 122.820 -0.041 0.000 1.883 297 A HA -0.298 4.022 4.320 -0.000 0.000 0.217 297 A C 2.324 179.889 177.584 -0.032 0.000 1.186 297 A CA 1.908 53.922 52.037 -0.039 0.000 0.624 297 A CB -0.814 18.161 19.000 -0.041 0.000 0.822 297 A HN 0.627 nan 8.150 nan 0.000 0.444 298 E N -0.148 120.035 120.200 -0.028 0.000 2.058 298 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 298 E C 1.938 178.526 176.600 -0.020 0.000 0.997 298 E CA 1.317 57.703 56.400 -0.024 0.000 0.801 298 E CB -0.237 29.452 29.700 -0.018 0.000 0.746 298 E HN 0.643 nan 8.360 nan 0.000 0.450 299 L N 0.184 121.398 121.223 -0.015 0.000 2.083 299 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 299 L C 2.803 179.659 176.870 -0.025 0.000 1.083 299 L CA 1.120 55.952 54.840 -0.014 0.000 0.752 299 L CB -0.396 41.652 42.059 -0.018 0.000 0.899 299 L HN 0.117 nan 8.230 nan 0.000 0.433 300 R N -0.304 120.179 120.500 -0.030 0.000 2.075 300 R HA -0.140 4.200 4.340 -0.000 0.000 0.232 300 R C 2.394 178.681 176.300 -0.023 0.000 1.126 300 R CA 1.051 57.135 56.100 -0.028 0.000 0.963 300 R CB -0.327 29.955 30.300 -0.030 0.000 0.858 300 R HN 0.299 nan 8.270 nan 0.000 0.435 301 R N 1.054 121.539 120.500 -0.024 0.000 2.081 301 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 301 R C 1.376 177.662 176.300 -0.023 0.000 1.131 301 R CA 1.905 57.992 56.100 -0.023 0.000 0.960 301 R CB -0.101 30.184 30.300 -0.025 0.000 0.856 301 R HN 0.113 nan 8.270 nan 0.000 0.436 302 D N 0.420 120.806 120.400 -0.024 0.000 2.149 302 D HA -0.190 4.450 4.640 -0.000 0.000 0.198 302 D C 0.617 176.904 176.300 -0.022 0.000 0.990 302 D CA 1.155 55.139 54.000 -0.026 0.000 0.839 302 D CB -0.416 40.367 40.800 -0.029 0.000 0.948 302 D HN 0.239 nan 8.370 nan 0.000 0.460 303 N N -0.016 118.673 118.700 -0.018 0.000 2.735 303 N HA -0.222 4.517 4.740 -0.000 0.000 0.248 303 N C 0.932 176.436 175.510 -0.011 0.000 1.083 303 N CA 0.992 54.034 53.050 -0.014 0.000 0.703 303 N CB -0.896 37.584 38.487 -0.012 0.000 1.005 303 N HN 0.553 nan 8.380 nan 0.000 0.550 304 Q N -1.368 118.424 119.800 -0.013 0.000 2.324 304 Q HA 0.273 4.613 4.340 -0.000 0.000 0.207 304 Q C 1.003 177.002 176.000 -0.001 0.000 0.928 304 Q CA 0.757 56.553 55.803 -0.011 0.000 0.890 304 Q CB 0.020 28.744 28.738 -0.022 0.000 1.001 304 Q HN 0.379 nan 8.270 nan 0.000 0.517 308 V N 5.573 125.420 119.914 -0.110 0.000 2.407 308 V HA 0.534 4.654 4.120 -0.000 0.000 0.291 308 V C -0.256 175.726 176.094 -0.186 0.000 1.018 308 V CA -0.529 61.669 62.300 -0.170 0.000 0.842 308 V CB 1.617 33.370 31.823 -0.117 0.000 0.996 308 V HN 0.527 nan 8.190 nan 0.000 0.426 309 I N 4.092 124.484 120.570 -0.296 0.000 2.389 309 I HA 0.709 4.879 4.170 -0.000 0.000 0.288 309 I C 0.337 176.311 176.117 -0.239 0.000 0.999 309 I CA -0.624 60.510 61.300 -0.278 0.000 1.129 309 I CB 1.956 39.676 38.000 -0.467 0.000 1.288 309 I HN 0.642 nan 8.210 nan 0.000 0.444 310 A N 7.940 130.696 122.820 -0.106 0.000 2.274 310 A HA 0.775 5.095 4.320 -0.000 0.000 0.309 310 A C -0.457 177.134 177.584 0.012 0.000 1.226 310 A CA -0.379 51.626 52.037 -0.053 0.000 0.853 310 A CB 0.335 19.323 19.000 -0.020 0.000 1.146 310 A HN 0.691 nan 8.150 nan 0.000 0.518 311 I N 2.096 122.700 120.570 0.056 0.000 2.362 311 I HA 0.619 4.789 4.170 -0.000 0.000 0.289 311 I C 0.324 176.605 176.117 0.273 0.000 0.994 311 I CA -0.108 61.279 61.300 0.146 0.000 1.158 311 I CB 1.714 39.850 38.000 0.226 0.000 1.315 311 I HN 0.723 nan 8.210 nan 0.000 0.451 312 A N 4.016 126.947 122.820 0.186 0.000 2.594 312 A HA 0.790 5.110 4.320 -0.000 0.000 0.295 312 A C 0.269 177.894 177.584 0.068 0.000 1.071 312 A CA -0.157 51.972 52.037 0.155 0.000 0.685 312 A CB 1.536 20.590 19.000 0.090 0.000 1.285 312 A HN 0.777 nan 8.150 nan 0.000 0.405 313 A N 0.192 123.027 122.820 0.026 0.000 1.929 313 A HA 0.191 4.511 4.320 -0.000 0.000 0.216 313 A C 0.831 178.407 177.584 -0.013 0.000 1.176 313 A CA 1.667 53.677 52.037 -0.046 0.000 0.628 313 A CB -0.131 18.812 19.000 -0.095 0.000 0.816 313 A HN 0.778 nan 8.150 nan 0.000 0.444 314 E N 0.405 120.613 120.200 0.014 0.000 2.165 314 E HA 0.435 4.784 4.350 -0.000 0.000 0.266 314 E C -0.759 175.839 176.600 -0.003 0.000 0.889 314 E CA -0.378 56.028 56.400 0.010 0.000 0.756 314 E CB 1.159 30.873 29.700 0.024 0.000 1.131 314 E HN 0.220 nan 8.360 nan 0.000 0.411 315 S N 2.453 118.144 115.700 -0.015 0.000 2.584 315 S HA 0.372 4.842 4.470 -0.000 0.000 0.270 315 S C -0.487 174.077 174.600 -0.060 0.000 1.346 315 S CA 0.215 58.378 58.200 -0.061 0.000 1.018 315 S CB 0.546 63.712 63.200 -0.056 0.000 0.899 315 S HN 0.625 nan 8.310 nan 0.000 0.542 316 S N 1.876 117.519 115.700 -0.095 0.000 2.636 316 S HA 0.354 4.824 4.470 -0.000 0.000 0.268 316 S C -0.135 174.408 174.600 -0.095 0.000 1.159 316 S CA -0.787 57.371 58.200 -0.071 0.000 0.815 316 S CB 0.470 63.639 63.200 -0.051 0.000 1.130 316 S HN 0.529 nan 8.310 nan 0.000 0.471 317 D N 0.913 121.271 120.400 -0.070 0.000 2.123 317 D HA -0.031 4.609 4.640 -0.000 0.000 0.196 317 D C 1.786 178.037 176.300 -0.081 0.000 0.992 317 D CA 1.566 55.524 54.000 -0.069 0.000 0.833 317 D CB -0.360 40.411 40.800 -0.048 0.000 0.954 317 D HN 0.561 nan 8.370 nan 0.000 0.455 318 I N 0.479 121.004 120.570 -0.075 0.000 2.226 318 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 318 I C 2.439 178.495 176.117 -0.101 0.000 1.100 318 I CA 0.598 61.853 61.300 -0.075 0.000 1.374 318 I CB -0.137 37.826 38.000 -0.061 0.000 1.057 318 I HN -0.116 nan 8.210 nan 0.000 0.413 319 V N 1.000 120.834 119.914 -0.133 0.000 2.358 319 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 319 V C 2.636 178.485 176.094 -0.408 0.000 1.047 319 V CA 1.929 64.109 62.300 -0.199 0.000 1.035 319 V CB -0.906 30.810 31.823 -0.178 0.000 0.658 319 V HN 0.490 nan 8.190 nan 0.000 0.452 320 A N -0.132 122.447 122.820 -0.402 0.000 2.066 320 A HA 0.048 4.368 4.320 -0.000 0.000 0.218 320 A C 2.365 179.855 177.584 -0.155 0.000 1.157 320 A CA 1.490 53.268 52.037 -0.432 0.000 0.670 320 A CB -0.543 18.324 19.000 -0.222 0.000 0.804 320 A HN 0.545 nan 8.150 nan 0.000 0.453 321 A N -0.770 121.989 122.820 -0.101 0.000 2.019 321 A HA 0.351 4.671 4.320 -0.000 0.000 0.219 321 A C 1.395 178.983 177.584 0.007 0.000 1.164 321 A CA 1.702 53.718 52.037 -0.036 0.000 0.644 321 A CB -0.566 18.410 19.000 -0.040 0.000 0.805 321 A HN 0.966 nan 8.150 nan 0.000 0.449 322 G N -2.497 106.323 108.800 0.034 0.000 2.975 322 G HA2 0.517 4.476 3.960 -0.000 0.000 0.291 322 G HA3 0.517 4.476 3.960 -0.000 0.000 0.291 322 G C -3.289 171.704 174.900 0.154 0.000 1.334 322 G CA -1.348 43.791 45.100 0.065 0.000 0.843 322 G HN -0.080 nan 8.290 nan 0.000 0.548 323 P HA 0.145 nan 4.420 nan 0.000 0.260 323 P C -0.690 176.658 177.300 0.080 0.000 1.172 323 P CA 0.744 63.865 63.100 0.035 0.000 0.760 323 P CB 0.131 31.817 31.700 -0.022 0.000 0.773 324 H N 1.707 120.749 119.070 -0.047 0.000 3.014 324 H HA 0.552 5.107 4.556 -0.000 0.000 0.337 324 H C -1.537 173.767 175.328 -0.039 0.000 1.320 324 H CA -1.042 54.974 56.048 -0.054 0.000 1.128 324 H CB 0.748 30.486 29.762 -0.040 0.000 1.862 324 H HN 0.161 nan 8.280 nan 0.000 0.536 325 I N 2.439 123.004 120.570 -0.008 0.000 2.447 325 I HA 0.201 4.371 4.170 -0.000 0.000 0.287 325 I C -0.469 175.678 176.117 0.050 0.000 1.023 325 I CA -0.927 60.334 61.300 -0.064 0.000 1.083 325 I CB 1.881 39.759 38.000 -0.204 0.000 1.245 325 I HN 0.324 nan 8.210 nan 0.000 0.434 326 I N 6.720 127.343 120.570 0.089 0.000 2.325 326 I HA 0.299 4.469 4.170 -0.000 0.000 0.291 326 I C 0.395 176.541 176.117 0.048 0.000 1.019 326 I CA -0.494 60.859 61.300 0.089 0.000 1.302 326 I CB 0.927 38.991 38.000 0.106 0.000 1.401 326 I HN 0.407 nan 8.210 nan 0.000 0.485 327 L N 7.743 128.976 121.223 0.018 0.000 2.483 327 L HA 0.129 4.468 4.340 -0.000 0.000 0.275 327 L C -1.839 175.013 176.870 -0.030 0.000 1.220 327 L CA -1.385 53.454 54.840 -0.001 0.000 0.833 327 L CB -0.323 41.667 42.059 -0.115 0.000 1.102 327 L HN 0.335 nan 8.230 nan 0.000 0.490 328 P HA 0.031 nan 4.420 nan 0.000 0.266 328 P C -2.404 174.843 177.300 -0.089 0.000 1.193 328 P CA -0.725 62.353 63.100 -0.037 0.000 0.770 328 P CB -0.240 31.444 31.700 -0.028 0.000 0.836 329 P HA 0.061 nan 4.420 nan 0.000 0.268 329 P C -0.370 176.877 177.300 -0.090 0.000 1.205 329 P CA 0.404 63.463 63.100 -0.068 0.000 0.771 329 P CB 0.468 32.150 31.700 -0.030 0.000 0.858 330 S N 1.374 117.004 115.700 -0.117 0.000 2.703 330 S HA 0.565 5.035 4.470 -0.000 0.000 0.273 330 S C -0.305 174.282 174.600 -0.022 0.000 1.178 330 S CA -1.171 56.979 58.200 -0.083 0.000 0.838 330 S CB 1.109 64.180 63.200 -0.214 0.000 1.178 330 S HN 0.572 nan 8.310 nan 0.000 0.494 331 R N 0.663 121.218 120.500 0.091 0.000 2.863 331 R HA 0.258 4.598 4.340 -0.000 0.000 0.273 331 R C 0.351 176.768 176.300 0.196 0.000 1.057 331 R CA -0.467 55.725 56.100 0.153 0.000 1.191 331 R CB -0.127 30.289 30.300 0.194 0.000 1.104 331 R HN 0.801 nan 8.270 nan 0.000 0.519 332 H N 0.801 119.948 119.070 0.128 0.000 2.964 332 H HA 0.010 4.565 4.556 -0.000 0.000 0.328 332 H C -0.994 174.537 175.328 0.338 0.000 1.030 332 H CA 0.283 56.417 56.048 0.144 0.000 1.445 332 H CB 0.301 30.119 29.762 0.092 0.000 1.449 332 H HN 0.317 nan 8.280 nan 0.000 0.581 333 F N 5.089 124.720 119.950 -0.532 0.000 2.450 333 F HA 0.237 4.764 4.527 -0.000 0.000 0.332 333 F C 0.825 176.299 175.800 -0.544 0.000 1.093 333 F CA -1.376 56.381 58.000 -0.406 0.000 1.003 333 F CB 0.870 39.691 39.000 -0.299 0.000 1.151 333 F HN 0.449 nan 8.300 nan 0.000 0.474 334 I N -0.702 119.796 120.570 -0.120 0.000 3.021 334 I HA 0.316 4.486 4.170 -0.000 0.000 0.303 334 I C 0.784 176.855 176.117 -0.076 0.000 1.044 334 I CA -0.535 60.730 61.300 -0.059 0.000 1.266 334 I CB 0.629 38.600 38.000 -0.049 0.000 1.447 334 I HN 0.372 nan 8.210 nan 0.000 0.593 335 D N 1.475 121.861 120.400 -0.024 0.000 2.178 335 D HA -0.128 4.512 4.640 -0.000 0.000 0.201 335 D C 2.187 178.446 176.300 -0.068 0.000 0.980 335 D CA 1.668 55.681 54.000 0.021 0.000 0.842 335 D CB -0.092 40.767 40.800 0.099 0.000 0.948 335 D HN 0.625 nan 8.370 nan 0.000 0.472 336 V N -1.078 118.683 119.914 -0.254 0.000 2.626 336 V HA -0.132 3.988 4.120 -0.000 0.000 0.252 336 V C 1.806 177.846 176.094 -0.090 0.000 1.067 336 V CA 1.312 63.447 62.300 -0.276 0.000 1.081 336 V CB -0.618 30.875 31.823 -0.549 0.000 0.686 336 V HN 0.050 nan 8.190 nan 0.000 0.468 337 E N 0.188 120.322 120.200 -0.109 0.000 2.076 337 E HA -0.135 4.215 4.350 -0.000 0.000 0.190 337 E C 2.392 179.068 176.600 0.127 0.000 0.979 337 E CA 1.095 57.473 56.400 -0.037 0.000 0.807 337 E CB -0.219 29.214 29.700 -0.445 0.000 0.761 337 E HN 0.660 nan 8.360 nan 0.000 0.454 338 Q N 0.468 120.313 119.800 0.075 0.000 2.181 338 Q HA -0.173 4.167 4.340 -0.000 0.000 0.205 338 Q C 2.302 178.159 176.000 -0.239 0.000 0.980 338 Q CA 1.115 56.855 55.803 -0.105 0.000 0.862 338 Q CB -0.217 28.442 28.738 -0.131 0.000 0.905 338 Q HN 0.225 nan 8.270 nan 0.000 0.429 339 A N 0.720 123.511 122.820 -0.049 0.000 1.927 339 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 339 A C 1.765 179.211 177.584 -0.231 0.000 1.185 339 A CA 1.551 53.525 52.037 -0.104 0.000 0.639 339 A CB -0.935 17.910 19.000 -0.259 0.000 0.820 339 A HN 0.337 nan 8.150 nan 0.000 0.451 340 F N -0.156 119.692 119.950 -0.170 0.000 2.134 340 F HA -0.237 4.290 4.527 -0.000 0.000 0.299 340 F C 2.760 178.514 175.800 -0.077 0.000 1.097 340 F CA 1.282 59.189 58.000 -0.155 0.000 1.264 340 F CB -1.007 37.791 39.000 -0.336 0.000 1.001 340 F HN 0.271 nan 8.300 nan 0.000 0.479 341 C N -0.117 119.184 119.300 0.001 0.000 2.413 341 C HA -0.208 4.252 4.460 -0.000 0.000 0.277 341 C C 2.654 177.577 174.990 -0.111 0.000 1.228 341 C CA 0.461 59.403 59.018 -0.127 0.000 1.731 341 C CB -1.473 26.079 27.740 -0.314 0.000 2.042 341 C HN 0.349 nan 8.230 nan 0.000 0.468 342 F N 1.285 121.158 119.950 -0.129 0.000 2.126 342 F HA -0.007 4.519 4.527 -0.000 0.000 0.299 342 F C 1.578 177.223 175.800 -0.258 0.000 1.096 342 F CA 0.599 58.353 58.000 -0.410 0.000 1.255 342 F CB -1.449 36.736 39.000 -1.358 0.000 0.997 342 F HN 0.139 nan 8.300 nan 0.000 0.479 346 A N 0.703 123.690 122.820 0.278 0.000 1.930 346 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 346 A C 1.813 179.491 177.584 0.156 0.000 1.175 346 A CA 2.227 54.432 52.037 0.279 0.000 0.627 346 A CB -0.546 18.520 19.000 0.109 0.000 0.815 346 A HN 0.609 nan 8.150 nan 0.000 0.443 347 Q N -0.628 119.196 119.800 0.039 0.000 2.046 347 Q HA -0.138 4.202 4.340 -0.000 0.000 0.200 347 Q C 2.409 178.365 176.000 -0.074 0.000 0.975 347 Q CA 2.186 57.979 55.803 -0.017 0.000 0.836 347 Q CB -0.470 28.244 28.738 -0.041 0.000 0.896 347 Q HN 0.884 nan 8.270 nan 0.000 0.428 348 T N -0.976 113.468 114.554 -0.184 0.000 2.821 348 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 348 T C 1.608 176.194 174.700 -0.191 0.000 1.046 348 T CA 0.965 62.843 62.100 -0.371 0.000 1.139 348 T CB -0.528 67.868 68.868 -0.786 0.000 0.871 348 T HN 0.232 nan 8.240 nan 0.000 0.454 349 F N 3.124 122.919 119.950 -0.259 0.000 2.069 349 F HA 0.057 4.584 4.527 -0.000 0.000 0.298 349 F C 2.694 178.489 175.800 -0.009 0.000 1.113 349 F CA 1.068 58.954 58.000 -0.191 0.000 1.214 349 F CB -1.134 37.724 39.000 -0.237 0.000 0.978 349 F HN 0.273 nan 8.300 nan 0.000 0.474 350 A N 0.831 123.622 122.820 -0.048 0.000 1.892 350 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 350 A C 1.421 178.952 177.584 -0.088 0.000 1.188 350 A CA 1.327 53.305 52.037 -0.099 0.000 0.631 350 A CB -1.396 17.624 19.000 0.032 0.000 0.822 350 A HN 0.455 nan 8.150 nan 0.000 0.447 354 S N 1.198 116.933 115.700 0.059 0.000 2.353 354 S HA -0.048 4.422 4.470 -0.000 0.000 0.222 354 S C 1.982 176.632 174.600 0.083 0.000 1.035 354 S CA 1.564 59.811 58.200 0.079 0.000 1.025 354 S CB -0.246 63.003 63.200 0.082 0.000 0.902 354 S HN 0.307 nan 8.310 nan 0.000 0.440 355 L N 0.331 121.608 121.223 0.091 0.000 2.046 355 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 355 L C 1.805 178.701 176.870 0.043 0.000 1.077 355 L CA 1.207 56.089 54.840 0.069 0.000 0.747 355 L CB -0.783 41.326 42.059 0.083 0.000 0.896 355 L HN 0.468 nan 8.230 nan 0.000 0.432 359 N N 1.472 120.184 118.700 0.021 0.000 2.408 359 N HA 0.468 5.208 4.740 -0.000 0.000 0.260 359 N C 0.297 175.837 175.510 0.050 0.000 1.242 359 N CA 0.494 53.568 53.050 0.041 0.000 0.959 359 N CB 1.157 39.684 38.487 0.065 0.000 1.201 359 N HN 0.117 nan 8.380 nan 0.000 0.511 360 T N -0.326 114.265 114.554 0.061 0.000 3.029 360 T HA 0.337 4.687 4.350 -0.000 0.000 0.346 360 T C -1.832 172.947 174.700 0.131 0.000 1.211 360 T CA -1.489 60.656 62.100 0.075 0.000 1.009 360 T CB 1.289 70.191 68.868 0.058 0.000 1.084 360 T HN 0.363 nan 8.240 nan 0.000 0.536 361 P HA -0.078 nan 4.420 nan 0.000 0.219 361 P C 0.772 178.253 177.300 0.303 0.000 1.146 361 P CA 0.927 64.151 63.100 0.207 0.000 0.808 361 P CB 0.259 32.036 31.700 0.129 0.000 0.779 362 D N -0.747 119.808 120.400 0.258 0.000 2.264 362 D HA -0.025 4.615 4.640 -0.000 0.000 0.208 362 D C 0.938 177.488 176.300 0.416 0.000 0.966 362 D CA 1.101 55.295 54.000 0.323 0.000 0.864 362 D CB -0.150 40.835 40.800 0.310 0.000 0.933 362 D HN 0.214 nan 8.370 nan 0.000 0.499 377 V N 0.717 120.644 119.914 0.022 0.000 2.715 377 V HA 0.513 4.633 4.120 -0.000 0.000 0.299 377 V C 0.055 176.147 176.094 -0.003 0.000 1.054 377 V CA -0.180 62.135 62.300 0.024 0.000 1.077 377 V CB 0.530 32.369 31.823 0.028 0.000 0.972 377 V HN 0.458 nan 8.190 nan 0.000 0.484 378 I N 7.106 127.665 120.570 -0.020 0.000 2.354 378 I HA 0.385 4.554 4.170 -0.000 0.000 0.292 378 I C -0.301 175.687 176.117 -0.215 0.000 0.989 378 I CA -0.611 60.613 61.300 -0.127 0.000 1.188 378 I CB 1.600 39.498 38.000 -0.170 0.000 1.342 378 I HN 0.364 nan 8.210 nan 0.000 0.457 379 I N 5.897 126.351 120.570 -0.194 0.000 2.371 379 I HA 0.206 4.376 4.170 -0.000 0.000 0.290 379 I C -0.010 175.954 176.117 -0.256 0.000 1.028 379 I CA -0.313 60.910 61.300 -0.129 0.000 1.345 379 I CB 0.293 38.273 38.000 -0.033 0.000 1.407 379 I HN 0.512 nan 8.210 nan 0.000 0.501 380 H N 6.034 125.152 119.070 0.081 0.000 2.457 380 H HA 0.429 4.984 4.556 -0.000 0.000 0.335 380 H C -1.884 173.517 175.328 0.122 0.000 1.115 380 H CA -1.338 54.761 56.048 0.086 0.000 1.219 380 H CB 0.850 30.663 29.762 0.085 0.000 1.471 380 H HN 0.419 nan 8.280 nan 0.000 0.491 381 P HA -0.105 nan 4.420 nan 0.000 0.279 381 P C 0.464 177.920 177.300 0.260 0.000 1.239 381 P CA -0.515 62.705 63.100 0.200 0.000 0.789 381 P CB 1.339 33.115 31.700 0.128 0.000 0.933 382 W N 3.714 125.079 121.300 0.108 0.000 2.388 382 W HA -0.116 4.544 4.660 -0.000 0.000 0.294 382 W C 0.443 177.002 176.519 0.067 0.000 1.212 382 W CA 1.435 58.849 57.345 0.115 0.000 1.271 382 W CB 0.293 29.856 29.460 0.171 0.000 1.126 382 W HN 0.720 nan 8.180 nan 0.000 0.535 383 Q N 0.000 119.891 119.800 0.152 0.000 2.315 383 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 383 Q CA 0.000 55.829 55.803 0.043 0.000 1.022 383 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 383 Q HN 0.000 nan 8.270 nan 0.000 0.481