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 3d7r_1_B DATA FIRST_RESID 9 DATA SEQUENCE SVVNKYLLHN RSIXFKNDQD VERFFYKREI ENRKKHKQPS TLNVKANLEK DATA SEQUENCE LSLDDXQVFR FNFRHQIDKK ILYIHGGFNA LQPSPFHWRL LDKITLSTLY DATA SEQUENCE EVVLPIYPKT PEFHIDDTFQ AIQRVYDQLV SEVGHQNVVV XGDGSGGALA DATA SEQUENCE LSFVQSLLDN QQPLPNKLYL ISPILDATLS NKDISDALIE QDAVLSQFGV DATA SEQUENCE NEIXKKWANG LPLTDKRISP INGTIEGLPP VYXFGGGREX THPDXKLFEQ DATA SEQUENCE XXLQHHQYIE FYDYPKXVHD FPIYPIRQSH KAIKQIAKSI DEDVT 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.547 174.600 -0.089 0.000 1.055 9 S CA 0.000 58.163 58.200 -0.062 0.000 1.107 9 S CB 0.000 63.168 63.200 -0.053 0.000 0.593 10 V N 5.576 125.424 119.914 -0.111 0.000 2.427 10 V HA -0.050 4.070 4.120 -0.000 0.000 0.248 10 V C 2.043 178.006 176.094 -0.218 0.000 1.051 10 V CA 2.619 64.835 62.300 -0.141 0.000 1.048 10 V CB -0.336 31.353 31.823 -0.223 0.000 0.666 10 V HN 0.824 nan 8.190 nan 0.000 0.456 11 V N 1.024 120.792 119.914 -0.244 0.000 2.295 11 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 11 V C 2.354 178.441 176.094 -0.012 0.000 1.049 11 V CA 2.474 64.711 62.300 -0.105 0.000 1.024 11 V CB -0.921 30.885 31.823 -0.029 0.000 0.648 11 V HN 0.605 nan 8.190 nan 0.000 0.447 12 N N -0.013 118.654 118.700 -0.055 0.000 2.216 12 N HA -0.129 4.611 4.740 -0.000 0.000 0.183 12 N C 1.841 177.288 175.510 -0.104 0.000 1.017 12 N CA 1.086 54.098 53.050 -0.064 0.000 0.861 12 N CB -0.320 38.133 38.487 -0.057 0.000 0.986 12 N HN 0.481 nan 8.380 nan 0.000 0.428 13 K N -0.016 120.281 120.400 -0.171 0.000 2.103 13 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 13 K C 0.314 176.627 176.600 -0.479 0.000 1.048 13 K CA 1.262 57.322 56.287 -0.378 0.000 0.930 13 K CB 0.015 32.175 32.500 -0.566 0.000 0.716 13 K HN 0.211 nan 8.250 nan 0.000 0.444 14 Y N 0.144 120.489 120.300 0.075 0.000 2.681 14 Y HA 0.203 4.753 4.550 -0.000 0.000 0.267 14 Y C -0.340 175.525 175.900 -0.057 0.000 1.166 14 Y CA -0.940 57.206 58.100 0.075 0.000 1.209 14 Y CB 0.292 38.936 38.460 0.305 0.000 1.161 14 Y HN -0.037 nan 8.280 nan 0.000 0.534 15 L N 1.937 123.163 121.223 0.004 0.000 2.559 15 L HA 0.058 4.398 4.340 -0.000 0.000 0.274 15 L C -0.548 176.208 176.870 -0.191 0.000 1.205 15 L CA 0.637 55.411 54.840 -0.109 0.000 0.907 15 L CB 0.145 42.075 42.059 -0.215 0.000 1.153 15 L HN 0.159 nan 8.230 nan 0.000 0.490 16 L N 6.452 127.577 121.223 -0.163 0.000 2.294 16 L HA 0.271 4.611 4.340 -0.000 0.000 0.283 16 L C 0.738 177.553 176.870 -0.091 0.000 1.015 16 L CA -0.577 54.191 54.840 -0.121 0.000 0.831 16 L CB 1.149 43.161 42.059 -0.080 0.000 1.217 16 L HN 0.728 nan 8.230 nan 0.000 0.420 17 H N 1.171 120.264 119.070 0.039 0.000 2.421 17 H HA -0.159 4.397 4.556 -0.000 0.000 0.298 17 H C 1.708 177.090 175.328 0.090 0.000 1.087 17 H CA 1.930 58.010 56.048 0.054 0.000 1.330 17 H CB 0.080 29.871 29.762 0.048 0.000 1.388 17 H HN 0.699 nan 8.280 nan 0.000 0.526 18 N N 0.868 119.690 118.700 0.204 0.000 2.571 18 N HA -0.100 4.639 4.740 -0.000 0.000 0.189 18 N C 0.995 176.645 175.510 0.233 0.000 1.154 18 N CA 0.689 53.858 53.050 0.198 0.000 0.907 18 N CB 0.028 38.602 38.487 0.144 0.000 0.977 18 N HN 0.312 nan 8.380 nan 0.000 0.449 19 R N -0.808 119.805 120.500 0.188 0.000 2.437 19 R HA 0.196 4.536 4.340 -0.000 0.000 0.257 19 R C -0.016 176.387 176.300 0.171 0.000 0.927 19 R CA -0.168 56.065 56.100 0.222 0.000 1.078 19 R CB 0.427 30.818 30.300 0.151 0.000 1.161 19 R HN 0.104 nan 8.270 nan 0.000 0.529 20 S N 1.632 117.385 115.700 0.088 0.000 2.549 20 S HA 0.269 4.739 4.470 -0.000 0.000 0.279 20 S C 0.405 174.794 174.600 -0.352 0.000 1.321 20 S CA -0.666 57.492 58.200 -0.070 0.000 1.054 20 S CB 0.297 63.471 63.200 -0.042 0.000 0.899 20 S HN 0.277 nan 8.310 nan 0.000 0.497 24 K N 0.587 121.130 120.400 0.239 0.000 2.186 24 K HA 0.111 4.431 4.320 -0.000 0.000 0.202 24 K C 0.001 176.560 176.600 -0.068 0.000 1.052 24 K CA 1.214 57.530 56.287 0.048 0.000 0.965 24 K CB 0.057 32.577 32.500 0.032 0.000 0.746 24 K HN 0.736 nan 8.250 nan 0.000 0.457 25 N N -1.582 117.169 118.700 0.086 0.000 3.339 25 N HA 0.028 4.768 4.740 -0.000 0.000 0.275 25 N C -0.579 175.063 175.510 0.220 0.000 1.514 25 N CA -0.599 52.465 53.050 0.023 0.000 0.879 25 N CB 0.119 38.593 38.487 -0.021 0.000 1.557 25 N HN -0.352 nan 8.380 nan 0.000 0.524 26 D N -0.327 120.176 120.400 0.170 0.000 2.178 26 D HA -0.108 4.532 4.640 -0.000 0.000 0.201 26 D C 1.209 177.488 176.300 -0.035 0.000 0.980 26 D CA 1.549 55.613 54.000 0.108 0.000 0.842 26 D CB -0.037 40.818 40.800 0.093 0.000 0.948 26 D HN 0.543 nan 8.370 nan 0.000 0.472 27 Q N 0.670 120.457 119.800 -0.022 0.000 2.061 27 Q HA -0.139 4.201 4.340 -0.000 0.000 0.204 27 Q C 1.732 177.661 176.000 -0.119 0.000 0.984 27 Q CA 1.266 57.036 55.803 -0.056 0.000 0.846 27 Q CB -0.149 28.582 28.738 -0.012 0.000 0.902 27 Q HN 0.198 nan 8.270 nan 0.000 0.421 28 D N -0.424 119.923 120.400 -0.088 0.000 2.104 28 D HA -0.135 4.505 4.640 -0.000 0.000 0.194 28 D C 1.880 177.870 176.300 -0.516 0.000 0.994 28 D CA 1.048 54.969 54.000 -0.132 0.000 0.830 28 D CB -0.223 40.625 40.800 0.080 0.000 0.959 28 D HN 0.057 nan 8.370 nan 0.000 0.452 29 V N 1.059 120.532 119.914 -0.734 0.000 2.287 29 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 29 V C 2.370 177.902 176.094 -0.936 0.000 1.053 29 V CA 1.662 63.231 62.300 -1.218 0.000 1.027 29 V CB -0.428 30.881 31.823 -0.857 0.000 0.646 29 V HN 0.228 nan 8.190 nan 0.000 0.447 30 E N -0.112 119.760 120.200 -0.547 0.000 2.058 30 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 30 E C 2.526 178.659 176.600 -0.777 0.000 0.997 30 E CA 1.395 57.458 56.400 -0.563 0.000 0.801 30 E CB -0.191 29.229 29.700 -0.467 0.000 0.746 30 E HN 0.515 nan 8.360 nan 0.000 0.450 31 R N -0.206 120.008 120.500 -0.477 0.000 2.105 31 R HA -0.160 4.180 4.340 -0.000 0.000 0.239 31 R C 2.300 178.537 176.300 -0.106 0.000 1.135 31 R CA 1.286 57.252 56.100 -0.223 0.000 0.967 31 R CB -0.416 29.852 30.300 -0.054 0.000 0.861 31 R HN 0.185 nan 8.270 nan 0.000 0.442 32 F N 0.866 120.606 119.950 -0.350 0.000 2.075 32 F HA -0.226 4.301 4.527 -0.000 0.000 0.297 32 F C 1.771 177.502 175.800 -0.115 0.000 1.113 32 F CA 1.459 59.311 58.000 -0.246 0.000 1.218 32 F CB -0.294 38.421 39.000 -0.475 0.000 0.984 32 F HN -0.159 nan 8.300 nan 0.000 0.472 33 F N -0.293 119.592 119.950 -0.108 0.000 2.161 33 F HA -0.229 4.298 4.527 -0.000 0.000 0.300 33 F C 2.307 178.097 175.800 -0.016 0.000 1.089 33 F CA 1.084 59.017 58.000 -0.112 0.000 1.282 33 F CB -1.723 37.246 39.000 -0.052 0.000 1.010 33 F HN 0.047 nan 8.300 nan 0.000 0.485 34 Y N 0.397 120.756 120.300 0.099 0.000 2.181 34 Y HA -0.194 4.356 4.550 -0.000 0.000 0.288 34 Y C 2.462 178.353 175.900 -0.014 0.000 1.146 34 Y CA 1.051 59.173 58.100 0.037 0.000 1.164 34 Y CB -1.344 37.135 38.460 0.032 0.000 0.982 34 Y HN 0.102 nan 8.280 nan 0.000 0.515 35 K N 0.102 120.567 120.400 0.107 0.000 2.057 35 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 35 K C 2.117 178.686 176.600 -0.052 0.000 1.049 35 K CA 1.145 57.439 56.287 0.013 0.000 0.931 35 K CB 0.111 32.603 32.500 -0.014 0.000 0.714 35 K HN -0.033 nan 8.250 nan 0.000 0.440 36 R N 0.915 121.321 120.500 -0.157 0.000 2.115 36 R HA -0.112 4.228 4.340 -0.000 0.000 0.230 36 R C 2.107 178.392 176.300 -0.024 0.000 1.111 36 R CA 1.423 57.435 56.100 -0.146 0.000 0.976 36 R CB -0.638 29.505 30.300 -0.262 0.000 0.870 36 R HN 0.401 nan 8.270 nan 0.000 0.445 37 E N 1.006 121.218 120.200 0.020 0.000 2.070 37 E HA -0.157 4.193 4.350 -0.000 0.000 0.197 37 E C 1.747 178.355 176.600 0.014 0.000 1.004 37 E CA 1.281 57.694 56.400 0.021 0.000 0.805 37 E CB -0.119 29.610 29.700 0.048 0.000 0.744 37 E HN 0.091 nan 8.360 nan 0.000 0.451 38 I N 1.010 121.591 120.570 0.019 0.000 2.163 38 I HA -0.161 4.009 4.170 -0.000 0.000 0.240 38 I C 2.162 178.294 176.117 0.024 0.000 1.081 38 I CA 1.310 62.620 61.300 0.017 0.000 1.353 38 I CB -1.368 36.642 38.000 0.017 0.000 1.054 38 I HN 0.193 nan 8.210 nan 0.000 0.407 39 E N 0.885 121.097 120.200 0.021 0.000 2.106 39 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 39 E C 1.793 178.425 176.600 0.052 0.000 0.984 39 E CA 0.777 57.197 56.400 0.034 0.000 0.806 39 E CB -0.436 29.279 29.700 0.025 0.000 0.750 39 E HN 0.477 nan 8.360 nan 0.000 0.458 40 N N 0.774 119.502 118.700 0.047 0.000 2.459 40 N HA -0.103 4.637 4.740 -0.000 0.000 0.181 40 N C 1.696 177.261 175.510 0.091 0.000 1.046 40 N CA 0.427 53.519 53.050 0.070 0.000 0.904 40 N CB -0.087 38.444 38.487 0.073 0.000 0.964 40 N HN 0.008 nan 8.380 nan 0.000 0.444 41 R N 1.257 121.801 120.500 0.073 0.000 2.193 41 R HA 0.124 4.464 4.340 -0.000 0.000 0.213 41 R C 0.023 176.368 176.300 0.075 0.000 1.055 41 R CA 0.650 56.796 56.100 0.077 0.000 0.995 41 R CB 0.143 30.472 30.300 0.049 0.000 0.893 41 R HN 0.102 nan 8.270 nan 0.000 0.459 42 K N 1.343 121.786 120.400 0.071 0.000 2.237 42 K HA 0.096 4.416 4.320 -0.000 0.000 0.270 42 K C -0.272 176.385 176.600 0.096 0.000 1.015 42 K CA -0.479 55.850 56.287 0.069 0.000 0.949 42 K CB 0.588 33.123 32.500 0.058 0.000 0.976 42 K HN -0.157 nan 8.250 nan 0.000 0.472 43 K N 2.349 122.801 120.400 0.087 0.000 2.451 43 K HA -0.039 4.281 4.320 -0.000 0.000 0.280 43 K C -0.095 176.605 176.600 0.166 0.000 1.020 43 K CA 0.265 56.623 56.287 0.119 0.000 1.008 43 K CB 0.194 32.746 32.500 0.088 0.000 0.917 43 K HN 0.523 nan 8.250 nan 0.000 0.478 44 H N 2.051 121.212 119.070 0.152 0.000 2.722 44 H HA 0.160 4.716 4.556 -0.000 0.000 0.328 44 H C -0.543 174.928 175.328 0.239 0.000 1.067 44 H CA 0.511 56.667 56.048 0.181 0.000 1.447 44 H CB 0.528 30.431 29.762 0.234 0.000 1.469 44 H HN 0.299 nan 8.280 nan 0.000 0.544 45 K N 3.152 123.263 120.400 -0.482 0.000 2.328 45 K HA 0.168 4.488 4.320 -0.000 0.000 0.246 45 K C -0.717 175.380 176.600 -0.839 0.000 0.955 45 K CA -1.174 54.872 56.287 -0.403 0.000 0.817 45 K CB 1.885 34.227 32.500 -0.264 0.000 1.208 45 K HN 0.735 nan 8.250 nan 0.000 0.432 46 Q N 2.188 121.426 119.800 -0.937 0.000 2.349 46 Q HA 0.115 4.455 4.340 -0.000 0.000 0.287 46 Q C -2.238 173.172 176.000 -0.983 0.000 1.044 46 Q CA -0.965 53.853 55.803 -1.641 0.000 0.918 46 Q CB 0.120 28.061 28.738 -1.328 0.000 1.242 46 Q HN 0.116 nan 8.270 nan 0.000 0.405 47 P HA -0.076 nan 4.420 nan 0.000 0.264 47 P C 0.115 177.205 177.300 -0.351 0.000 1.193 47 P CA 0.326 63.124 63.100 -0.503 0.000 0.763 47 P CB 0.901 32.377 31.700 -0.374 0.000 0.810 48 S N 1.241 116.797 115.700 -0.240 0.000 2.442 48 S HA -0.146 4.324 4.470 -0.000 0.000 0.236 48 S C 1.370 175.893 174.600 -0.128 0.000 1.007 48 S CA 1.662 59.759 58.200 -0.171 0.000 0.965 48 S CB -1.203 61.923 63.200 -0.123 0.000 0.773 48 S HN 0.572 nan 8.310 nan 0.000 0.504 49 T N -1.391 113.094 114.554 -0.114 0.000 3.040 49 T HA 0.397 4.747 4.350 -0.000 0.000 0.250 49 T C 0.202 174.860 174.700 -0.069 0.000 1.058 49 T CA -0.502 61.555 62.100 -0.072 0.000 0.988 49 T CB -0.264 68.579 68.868 -0.042 0.000 0.993 49 T HN 0.286 nan 8.240 nan 0.000 0.519 50 L N 3.245 124.406 121.223 -0.104 0.000 2.281 50 L HA 0.552 4.892 4.340 -0.000 0.000 0.285 50 L C -0.308 176.522 176.870 -0.067 0.000 1.074 50 L CA -0.626 54.165 54.840 -0.083 0.000 0.817 50 L CB 0.690 42.686 42.059 -0.105 0.000 1.168 50 L HN 0.096 nan 8.230 nan 0.000 0.434 51 N N 4.122 122.800 118.700 -0.035 0.000 2.401 51 N HA 0.191 4.931 4.740 -0.000 0.000 0.255 51 N C -1.194 174.322 175.510 0.010 0.000 1.110 51 N CA -0.256 52.784 53.050 -0.016 0.000 0.949 51 N CB 0.720 39.200 38.487 -0.012 0.000 1.110 51 N HN 0.432 nan 8.380 nan 0.000 0.490 52 V N 5.394 125.331 119.914 0.040 0.000 2.406 52 V HA 0.132 4.252 4.120 -0.000 0.000 0.272 52 V C 1.325 177.470 176.094 0.084 0.000 1.043 52 V CA -0.308 62.056 62.300 0.105 0.000 0.915 52 V CB 1.126 33.069 31.823 0.200 0.000 0.988 52 V HN 0.748 nan 8.190 nan 0.000 0.466 53 K N 3.441 123.873 120.400 0.054 0.000 2.116 53 K HA 0.176 4.496 4.320 -0.000 0.000 0.203 53 K C 1.071 177.740 176.600 0.116 0.000 1.052 53 K CA 0.877 57.188 56.287 0.040 0.000 0.952 53 K CB 0.091 32.554 32.500 -0.062 0.000 0.729 53 K HN 0.767 nan 8.250 nan 0.000 0.446 54 A N 1.884 124.779 122.820 0.125 0.000 2.406 54 A HA 0.098 4.418 4.320 -0.000 0.000 0.243 54 A C -0.527 177.180 177.584 0.205 0.000 1.082 54 A CA -0.302 51.878 52.037 0.238 0.000 0.786 54 A CB -0.051 19.104 19.000 0.258 0.000 1.029 54 A HN 0.301 nan 8.150 nan 0.000 0.495 55 N N -0.626 118.182 118.700 0.179 0.000 2.513 55 N HA 0.388 5.128 4.740 -0.000 0.000 0.268 55 N C -0.742 174.800 175.510 0.053 0.000 1.180 55 N CA -0.135 52.964 53.050 0.082 0.000 0.948 55 N CB 0.705 39.206 38.487 0.023 0.000 1.083 55 N HN 0.522 nan 8.380 nan 0.000 0.455 56 L N 1.486 122.709 121.223 0.001 0.000 2.341 56 L HA 0.390 4.730 4.340 -0.000 0.000 0.278 56 L C -0.843 176.007 176.870 -0.034 0.000 1.005 56 L CA -0.434 54.354 54.840 -0.087 0.000 0.818 56 L CB 1.448 43.454 42.059 -0.088 0.000 1.259 56 L HN 0.526 nan 8.230 nan 0.000 0.418 57 E N 4.400 124.571 120.200 -0.048 0.000 2.158 57 E HA 0.362 4.712 4.350 -0.000 0.000 0.271 57 E C -1.065 175.526 176.600 -0.015 0.000 0.911 57 E CA -0.640 55.750 56.400 -0.017 0.000 0.767 57 E CB 1.417 31.107 29.700 -0.016 0.000 1.120 57 E HN 0.392 nan 8.360 nan 0.000 0.405 58 K N 4.090 124.476 120.400 -0.023 0.000 2.357 58 K HA 0.357 4.677 4.320 -0.000 0.000 0.251 58 K C -0.465 176.016 176.600 -0.198 0.000 1.069 58 K CA -0.157 56.057 56.287 -0.121 0.000 0.994 58 K CB 0.577 33.089 32.500 0.020 0.000 1.411 58 K HN 0.269 nan 8.250 nan 0.000 0.450 59 L N 0.550 121.613 121.223 -0.266 0.000 2.347 59 L HA 0.541 4.881 4.340 -0.000 0.000 0.268 59 L C 0.364 177.107 176.870 -0.211 0.000 1.019 59 L CA -0.939 53.794 54.840 -0.179 0.000 0.806 59 L CB 1.653 43.641 42.059 -0.118 0.000 1.339 59 L HN 0.517 nan 8.230 nan 0.000 0.463 60 S N 0.188 115.809 115.700 -0.132 0.000 2.588 60 S HA 0.745 5.215 4.470 -0.000 0.000 0.275 60 S C -1.406 173.152 174.600 -0.070 0.000 1.130 60 S CA -0.712 57.421 58.200 -0.112 0.000 0.855 60 S CB 2.229 65.373 63.200 -0.093 0.000 1.116 60 S HN 0.432 nan 8.310 nan 0.000 0.472 61 L N 1.900 123.089 121.223 -0.057 0.000 2.446 61 L HA 0.543 4.883 4.340 -0.000 0.000 0.268 61 L C -1.039 175.813 176.870 -0.029 0.000 0.975 61 L CA 0.363 55.182 54.840 -0.034 0.000 0.848 61 L CB 0.856 42.901 42.059 -0.023 0.000 1.225 61 L HN 0.879 nan 8.230 nan 0.000 0.410 62 D N 4.137 124.524 120.400 -0.022 0.000 2.697 62 D HA -0.207 4.433 4.640 -0.000 0.000 0.235 62 D C 0.236 176.520 176.300 -0.026 0.000 1.167 62 D CA 1.805 55.794 54.000 -0.018 0.000 0.656 62 D CB -0.671 40.121 40.800 -0.013 0.000 1.025 62 D HN 1.080 nan 8.370 nan 0.000 0.419 66 V N 2.704 122.431 119.914 -0.313 0.000 2.525 66 V HA 0.559 4.679 4.120 -0.000 0.000 0.299 66 V C -1.044 174.846 176.094 -0.340 0.000 1.034 66 V CA -0.579 61.604 62.300 -0.194 0.000 0.863 66 V CB 0.962 32.737 31.823 -0.079 0.000 0.999 66 V HN 0.584 nan 8.190 nan 0.000 0.423 67 F N 3.789 123.715 119.950 -0.040 0.000 2.404 67 F HA 0.671 5.198 4.527 -0.000 0.000 0.339 67 F C 0.821 176.548 175.800 -0.122 0.000 1.105 67 F CA -0.494 57.422 58.000 -0.140 0.000 1.087 67 F CB 1.293 40.121 39.000 -0.287 0.000 1.143 67 F HN 0.254 nan 8.300 nan 0.000 0.491 68 R N 2.953 123.449 120.500 -0.005 0.000 2.599 68 R HA 0.571 4.911 4.340 -0.000 0.000 0.295 68 R C -1.719 174.553 176.300 -0.048 0.000 0.963 68 R CA -0.878 55.258 56.100 0.059 0.000 0.883 68 R CB 1.991 32.325 30.300 0.057 0.000 1.171 68 R HN 0.515 nan 8.270 nan 0.000 0.450 69 F N 2.014 121.982 119.950 0.029 0.000 2.467 69 F HA 0.354 4.881 4.527 -0.000 0.000 0.336 69 F C 0.136 175.965 175.800 0.048 0.000 1.123 69 F CA -0.913 57.103 58.000 0.027 0.000 0.964 69 F CB 1.782 40.762 39.000 -0.033 0.000 1.136 69 F HN 0.581 nan 8.300 nan 0.000 0.447 70 N N 1.606 120.448 118.700 0.236 0.000 2.525 70 N HA 0.657 5.397 4.740 -0.000 0.000 0.270 70 N C -2.061 173.596 175.510 0.245 0.000 1.321 70 N CA -0.794 52.377 53.050 0.202 0.000 0.797 70 N CB 2.020 40.588 38.487 0.136 0.000 1.529 70 N HN 0.378 nan 8.380 nan 0.000 0.491 71 F N 0.331 120.297 119.950 0.027 0.000 2.556 71 F HA 0.521 5.048 4.527 -0.000 0.000 0.314 71 F C 0.283 176.071 175.800 -0.021 0.000 1.106 71 F CA -0.643 57.354 58.000 -0.005 0.000 0.911 71 F CB 1.621 40.626 39.000 0.008 0.000 1.190 71 F HN 0.691 nan 8.300 nan 0.000 0.448 72 R N 4.887 124.996 120.500 -0.651 0.000 3.516 72 R HA -0.246 4.094 4.340 -0.000 0.000 0.271 72 R C -0.244 175.964 176.300 -0.154 0.000 1.098 72 R CA 1.140 56.936 56.100 -0.507 0.000 0.732 72 R CB -2.009 27.978 30.300 -0.521 0.000 1.152 72 R HN 0.912 nan 8.270 nan 0.000 0.455 73 H N -2.041 116.968 119.070 -0.101 0.000 2.958 73 H HA -0.149 4.407 4.556 -0.000 0.000 0.274 73 H C -0.304 175.007 175.328 -0.029 0.000 1.184 73 H CA 1.461 57.480 56.048 -0.049 0.000 1.143 73 H CB -0.754 28.973 29.762 -0.058 0.000 1.297 73 H HN 0.405 nan 8.280 nan 0.000 0.356 74 Q N 0.800 120.647 119.800 0.078 0.000 2.361 74 Q HA 0.326 4.666 4.340 -0.000 0.000 0.250 74 Q C 1.866 177.893 176.000 0.045 0.000 1.023 74 Q CA 0.117 55.952 55.803 0.052 0.000 0.915 74 Q CB 0.438 29.209 28.738 0.056 0.000 1.238 74 Q HN 0.740 nan 8.270 nan 0.000 0.451 75 I N -1.317 119.263 120.570 0.016 0.000 4.442 75 I HA 0.139 4.309 4.170 -0.000 0.000 0.331 75 I C 0.688 176.780 176.117 -0.040 0.000 1.364 75 I CA -0.152 61.153 61.300 0.008 0.000 1.207 75 I CB 0.523 38.544 38.000 0.034 0.000 1.298 75 I HN 0.150 nan 8.210 nan 0.000 0.463 76 D N 2.120 122.475 120.400 -0.075 0.000 2.310 76 D HA -0.075 4.565 4.640 -0.000 0.000 0.212 76 D C 0.265 176.468 176.300 -0.161 0.000 0.965 76 D CA 0.840 54.780 54.000 -0.100 0.000 0.879 76 D CB 0.065 40.809 40.800 -0.092 0.000 0.921 76 D HN 0.476 nan 8.370 nan 0.000 0.510 77 K N -0.228 120.016 120.400 -0.260 0.000 2.426 77 K HA 0.442 4.762 4.320 -0.000 0.000 0.251 77 K C -0.464 176.006 176.600 -0.217 0.000 0.941 77 K CA -0.928 55.118 56.287 -0.402 0.000 0.808 77 K CB 2.452 34.324 32.500 -1.046 0.000 1.265 77 K HN -0.216 nan 8.250 nan 0.000 0.432 78 K N 2.185 122.597 120.400 0.019 0.000 2.375 78 K HA 0.518 4.838 4.320 -0.000 0.000 0.249 78 K C -0.611 176.182 176.600 0.322 0.000 0.942 78 K CA -0.591 55.798 56.287 0.170 0.000 0.806 78 K CB 1.980 34.545 32.500 0.108 0.000 1.227 78 K HN 0.535 nan 8.250 nan 0.000 0.430 79 I N 2.683 123.411 120.570 0.263 0.000 2.355 79 I HA 0.155 4.325 4.170 -0.000 0.000 0.288 79 I C -0.443 175.777 176.117 0.171 0.000 0.999 79 I CA -1.138 60.271 61.300 0.182 0.000 1.163 79 I CB 1.335 39.375 38.000 0.068 0.000 1.316 79 I HN 0.251 nan 8.210 nan 0.000 0.454 80 L N 8.590 129.920 121.223 0.178 0.000 2.325 80 L HA 0.244 4.584 4.340 -0.000 0.000 0.284 80 L C -1.133 175.803 176.870 0.111 0.000 1.089 80 L CA 0.128 55.063 54.840 0.159 0.000 0.836 80 L CB -0.081 42.094 42.059 0.193 0.000 1.184 80 L HN 0.410 nan 8.230 nan 0.000 0.444 81 Y N 6.016 126.325 120.300 0.015 0.000 2.335 81 Y HA 0.535 5.085 4.550 -0.000 0.000 0.339 81 Y C -0.426 175.462 175.900 -0.019 0.000 0.987 81 Y CA -0.890 57.192 58.100 -0.029 0.000 1.140 81 Y CB 0.887 39.293 38.460 -0.090 0.000 1.173 81 Y HN 0.414 nan 8.280 nan 0.000 0.486 82 I N 7.131 127.484 120.570 -0.361 0.000 2.330 82 I HA 0.128 4.298 4.170 -0.000 0.000 0.286 82 I C -0.077 175.908 176.117 -0.219 0.000 1.025 82 I CA -0.622 60.550 61.300 -0.213 0.000 1.197 82 I CB -0.000 37.796 38.000 -0.340 0.000 1.358 82 I HN 0.726 nan 8.210 nan 0.000 0.467 83 H N 3.740 122.849 119.070 0.065 0.000 2.615 83 H HA 0.659 5.215 4.556 -0.000 0.000 0.363 83 H C 0.564 175.792 175.328 -0.165 0.000 1.148 83 H CA -0.568 55.425 56.048 -0.093 0.000 1.401 83 H CB 0.652 30.188 29.762 -0.376 0.000 1.461 83 H HN 0.621 nan 8.280 nan 0.000 0.588 84 G N -0.751 107.966 108.800 -0.137 0.000 2.616 84 G HA2 0.417 4.377 3.960 -0.000 0.000 0.268 84 G HA3 0.417 4.377 3.960 -0.000 0.000 0.268 84 G C 0.613 175.455 174.900 -0.097 0.000 1.213 84 G CA -0.619 44.395 45.100 -0.144 0.000 0.926 84 G HN 1.495 nan 8.290 nan 0.000 0.523 85 G N -2.036 106.540 108.800 -0.374 0.000 2.456 85 G HA2 0.148 4.108 3.960 -0.000 0.000 0.208 85 G HA3 0.148 4.108 3.960 -0.000 0.000 0.208 85 G C 0.401 175.252 174.900 -0.083 0.000 1.004 85 G CA 0.292 45.274 45.100 -0.198 0.000 0.791 85 G HN 1.329 nan 8.290 nan 0.000 0.537 86 F N 0.062 120.019 119.950 0.013 0.000 2.988 86 F HA -0.229 4.298 4.527 -0.000 0.000 0.287 86 F C 1.127 176.838 175.800 -0.147 0.000 0.781 86 F CA 0.785 58.757 58.000 -0.048 0.000 1.221 86 F CB -2.350 36.674 39.000 0.040 0.000 1.392 86 F HN 0.420 nan 8.300 nan 0.000 0.425 87 N N -2.668 115.949 118.700 -0.138 0.000 2.800 87 N HA -0.239 4.501 4.740 -0.000 0.000 0.250 87 N C 0.875 176.393 175.510 0.013 0.000 1.078 87 N CA 1.137 54.041 53.050 -0.244 0.000 0.804 87 N CB -1.318 36.538 38.487 -1.052 0.000 1.135 87 N HN 0.782 nan 8.380 nan 0.000 0.565 88 A N -0.593 122.338 122.820 0.185 0.000 2.048 88 A HA 0.399 4.719 4.320 -0.000 0.000 0.197 88 A C 0.727 178.437 177.584 0.210 0.000 1.486 88 A CA 0.024 52.225 52.037 0.274 0.000 1.029 88 A CB 0.575 19.907 19.000 0.553 0.000 1.101 88 A HN 0.101 nan 8.150 nan 0.000 0.470 89 L N 1.280 122.657 121.223 0.257 0.000 2.360 89 L HA 0.372 4.712 4.340 -0.000 0.000 0.271 89 L C 0.083 177.035 176.870 0.135 0.000 1.057 89 L CA -0.931 54.032 54.840 0.206 0.000 0.803 89 L CB 1.061 43.293 42.059 0.289 0.000 1.207 89 L HN 0.281 nan 8.230 nan 0.000 0.445 90 Q N 1.403 121.226 119.800 0.040 0.000 2.237 90 Q HA 0.366 4.706 4.340 -0.000 0.000 0.219 90 Q C -2.251 173.569 176.000 -0.300 0.000 0.999 90 Q CA -1.839 53.855 55.803 -0.183 0.000 0.959 90 Q CB 0.157 28.765 28.738 -0.217 0.000 1.173 90 Q HN 0.283 nan 8.270 nan 0.000 0.527 91 P HA -0.030 nan 4.420 nan 0.000 0.265 91 P C -0.297 177.108 177.300 0.175 0.000 1.193 91 P CA 0.300 63.142 63.100 -0.431 0.000 0.765 91 P CB 0.503 31.899 31.700 -0.507 0.000 0.823 92 S N 4.560 120.506 115.700 0.411 0.000 2.579 92 S HA 0.128 4.598 4.470 -0.000 0.000 0.275 92 S C -1.116 173.671 174.600 0.310 0.000 1.345 92 S CA -1.222 57.124 58.200 0.242 0.000 1.031 92 S CB -0.275 62.941 63.200 0.026 0.000 0.892 92 S HN 0.314 nan 8.310 nan 0.000 0.529 93 P HA -0.091 nan 4.420 nan 0.000 0.219 93 P C 0.996 178.512 177.300 0.361 0.000 1.146 93 P CA 1.167 64.395 63.100 0.214 0.000 0.808 93 P CB -0.095 31.671 31.700 0.111 0.000 0.779 94 F N -0.632 119.274 119.950 -0.074 0.000 2.325 94 F HA -0.041 4.486 4.527 -0.000 0.000 0.299 94 F C 2.453 178.108 175.800 -0.242 0.000 1.090 94 F CA 0.506 58.378 58.000 -0.212 0.000 1.392 94 F CB -1.545 37.234 39.000 -0.369 0.000 1.053 94 F HN 0.098 nan 8.300 nan 0.000 0.521 95 H N -2.635 116.472 119.070 0.062 0.000 2.357 95 H HA -0.195 4.361 4.556 -0.000 0.000 0.301 95 H C 1.914 177.109 175.328 -0.221 0.000 1.082 95 H CA 1.956 57.922 56.048 -0.137 0.000 1.342 95 H CB -0.353 29.320 29.762 -0.148 0.000 1.389 95 H HN 0.142 nan 8.280 nan 0.000 0.511 96 W N 1.029 122.300 121.300 -0.050 0.000 2.335 96 W HA -0.156 4.504 4.660 0.000 0.000 0.311 96 W C 2.808 179.214 176.519 -0.188 0.000 1.213 96 W CA 1.545 58.843 57.345 -0.078 0.000 1.274 96 W CB -0.253 29.204 29.460 -0.004 0.000 1.148 96 W HN 0.085 nan 8.180 nan 0.000 0.498 97 R N 0.050 120.576 120.500 0.042 0.000 2.073 97 R HA -0.187 4.153 4.340 -0.000 0.000 0.234 97 R C 2.201 178.330 176.300 -0.284 0.000 1.134 97 R CA 1.766 57.784 56.100 -0.136 0.000 0.952 97 R CB -0.872 29.289 30.300 -0.232 0.000 0.850 97 R HN 0.153 nan 8.270 nan 0.000 0.433 98 L N 0.723 121.743 121.223 -0.338 0.000 2.012 98 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 98 L C 1.836 178.399 176.870 -0.512 0.000 1.073 98 L CA 1.715 56.303 54.840 -0.420 0.000 0.748 98 L CB -0.590 41.227 42.059 -0.402 0.000 0.891 98 L HN 0.210 nan 8.230 nan 0.000 0.431 99 L N -0.263 120.568 121.223 -0.654 0.000 2.083 99 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 99 L C 2.285 178.651 176.870 -0.840 0.000 1.083 99 L CA 1.878 56.169 54.840 -0.916 0.000 0.752 99 L CB -1.137 40.118 42.059 -1.340 0.000 0.899 99 L HN 0.400 nan 8.230 nan 0.000 0.433 100 D N -0.300 119.714 120.400 -0.644 0.000 2.097 100 D HA -0.195 4.445 4.640 -0.000 0.000 0.195 100 D C 2.133 178.237 176.300 -0.327 0.000 0.989 100 D CA 1.363 55.155 54.000 -0.346 0.000 0.827 100 D CB 0.145 40.874 40.800 -0.118 0.000 0.966 100 D HN 0.180 nan 8.370 nan 0.000 0.456 101 K N -0.242 119.951 120.400 -0.345 0.000 2.097 101 K HA -0.073 4.247 4.320 -0.000 0.000 0.206 101 K C 2.366 178.767 176.600 -0.333 0.000 1.049 101 K CA 0.809 56.896 56.287 -0.332 0.000 0.933 101 K CB -0.106 32.173 32.500 -0.369 0.000 0.717 101 K HN 0.294 nan 8.250 nan 0.000 0.442 102 I N 0.976 121.321 120.570 -0.374 0.000 2.226 102 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 102 I C 2.195 178.154 176.117 -0.262 0.000 1.100 102 I CA 1.240 62.335 61.300 -0.341 0.000 1.374 102 I CB -0.445 37.327 38.000 -0.381 0.000 1.057 102 I HN 0.166 nan 8.210 nan 0.000 0.413 103 T N 1.076 115.474 114.554 -0.259 0.000 2.684 103 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 103 T C 1.830 176.472 174.700 -0.097 0.000 1.036 103 T CA 1.365 63.392 62.100 -0.123 0.000 1.148 103 T CB -0.292 68.531 68.868 -0.075 0.000 0.863 103 T HN 0.106 nan 8.240 nan 0.000 0.436 104 L N 0.796 121.872 121.223 -0.245 0.000 2.201 104 L HA 0.040 4.380 4.340 -0.000 0.000 0.212 104 L C 2.652 179.418 176.870 -0.173 0.000 1.105 104 L CA 1.290 55.901 54.840 -0.380 0.000 0.775 104 L CB -0.500 41.194 42.059 -0.609 0.000 0.913 104 L HN 0.156 nan 8.230 nan 0.000 0.440 105 S N -1.768 113.838 115.700 -0.157 0.000 2.406 105 S HA -0.083 4.387 4.470 -0.000 0.000 0.224 105 S C 1.907 176.473 174.600 -0.057 0.000 1.030 105 S CA 1.305 59.441 58.200 -0.107 0.000 0.958 105 S CB -0.091 63.018 63.200 -0.152 0.000 0.811 105 S HN 0.657 nan 8.310 nan 0.000 0.489 106 T N -0.322 114.195 114.554 -0.063 0.000 3.040 106 T HA 0.292 4.642 4.350 -0.000 0.000 0.252 106 T C 0.840 175.651 174.700 0.185 0.000 1.064 106 T CA 0.011 62.099 62.100 -0.019 0.000 1.110 106 T CB -0.479 68.264 68.868 -0.208 0.000 0.921 106 T HN 0.275 nan 8.240 nan 0.000 0.480 107 L N 0.134 121.460 121.223 0.171 0.000 3.843 107 L HA -0.181 4.159 4.340 -0.000 0.000 0.411 107 L C -0.741 176.280 176.870 0.252 0.000 1.205 107 L CA 0.021 54.989 54.840 0.212 0.000 0.945 107 L CB -2.373 39.790 42.059 0.173 0.000 1.929 107 L HN 0.349 nan 8.230 nan 0.000 0.934 108 Y N 0.183 120.487 120.300 0.008 0.000 2.354 108 Y HA 0.398 4.948 4.550 -0.000 0.000 0.322 108 Y C 1.013 176.933 175.900 0.033 0.000 1.253 108 Y CA -1.278 56.828 58.100 0.011 0.000 1.272 108 Y CB 0.832 39.281 38.460 -0.020 0.000 1.255 108 Y HN 0.086 nan 8.280 nan 0.000 0.500 109 E N 1.416 121.717 120.200 0.167 0.000 2.223 109 E HA 0.397 4.747 4.350 -0.000 0.000 0.282 109 E C -1.479 175.223 176.600 0.170 0.000 1.046 109 E CA -0.346 56.147 56.400 0.154 0.000 0.857 109 E CB 0.623 30.389 29.700 0.111 0.000 1.055 109 E HN 0.399 nan 8.360 nan 0.000 0.409 110 V N 5.406 125.419 119.914 0.164 0.000 2.407 110 V HA 0.221 4.341 4.120 -0.000 0.000 0.278 110 V C -0.223 176.004 176.094 0.222 0.000 1.037 110 V CA -0.665 61.704 62.300 0.116 0.000 0.900 110 V CB 1.513 33.272 31.823 -0.106 0.000 0.983 110 V HN 0.512 nan 8.190 nan 0.000 0.459 111 V N 6.458 126.484 119.914 0.186 0.000 2.409 111 V HA 0.410 4.530 4.120 -0.000 0.000 0.291 111 V C -0.421 175.789 176.094 0.194 0.000 1.020 111 V CA -0.508 61.905 62.300 0.189 0.000 0.848 111 V CB 1.613 33.519 31.823 0.139 0.000 0.990 111 V HN 0.659 nan 8.190 nan 0.000 0.430 112 L N 9.120 130.473 121.223 0.217 0.000 2.371 112 L HA 0.605 4.945 4.340 -0.000 0.000 0.262 112 L C -2.348 174.639 176.870 0.195 0.000 1.054 112 L CA -1.814 53.146 54.840 0.201 0.000 0.924 112 L CB 1.372 43.524 42.059 0.155 0.000 1.295 112 L HN 0.379 nan 8.230 nan 0.000 0.441 113 P HA 0.107 nan 4.420 nan 0.000 0.276 113 P C -0.423 176.960 177.300 0.140 0.000 1.235 113 P CA -0.222 62.959 63.100 0.135 0.000 0.772 113 P CB 1.012 32.785 31.700 0.121 0.000 0.871 114 I N 4.858 125.465 120.570 0.061 0.000 2.213 114 I HA 0.075 4.245 4.170 -0.000 0.000 0.295 114 I C 0.773 176.817 176.117 -0.123 0.000 1.172 114 I CA -0.964 60.301 61.300 -0.058 0.000 1.443 114 I CB -2.075 35.943 38.000 0.029 0.000 1.491 114 I HN 0.330 nan 8.210 nan 0.000 0.652 115 Y N 4.405 124.701 120.300 -0.007 0.000 2.426 115 Y HA 0.443 4.993 4.550 -0.000 0.000 0.344 115 Y C -2.267 173.589 175.900 -0.073 0.000 1.256 115 Y CA -3.408 54.644 58.100 -0.079 0.000 1.451 115 Y CB -1.042 37.335 38.460 -0.139 0.000 1.342 115 Y HN 0.278 nan 8.280 nan 0.000 0.600 116 P HA 0.007 nan 4.420 nan 0.000 0.262 116 P C -0.805 176.627 177.300 0.220 0.000 1.182 116 P CA 0.360 63.439 63.100 -0.034 0.000 0.761 116 P CB 0.502 32.060 31.700 -0.238 0.000 0.795 117 K N 1.614 122.174 120.400 0.268 0.000 2.267 117 K HA 0.458 4.778 4.320 -0.000 0.000 0.246 117 K C 0.228 176.983 176.600 0.258 0.000 0.954 117 K CA -0.631 55.798 56.287 0.237 0.000 0.824 117 K CB 1.341 33.910 32.500 0.116 0.000 1.167 117 K HN 0.218 nan 8.250 nan 0.000 0.431 118 T N 2.266 116.947 114.554 0.211 0.000 2.828 118 T HA 0.161 4.511 4.350 -0.000 0.000 0.290 118 T C -1.520 173.210 174.700 0.050 0.000 1.019 118 T CA -1.597 60.546 62.100 0.072 0.000 1.031 118 T CB 0.546 69.515 68.868 0.168 0.000 1.001 118 T HN 0.299 nan 8.240 nan 0.000 0.531 119 P HA 0.051 nan 4.420 nan 0.000 0.236 119 P C 0.928 178.062 177.300 -0.278 0.000 1.177 119 P CA 0.593 63.561 63.100 -0.221 0.000 0.773 119 P CB 0.283 31.843 31.700 -0.235 0.000 0.878 120 E N -0.845 119.181 120.200 -0.290 0.000 2.112 120 E HA -0.042 4.308 4.350 -0.000 0.000 0.190 120 E C -0.002 176.103 176.600 -0.824 0.000 0.979 120 E CA 0.677 56.759 56.400 -0.530 0.000 0.814 120 E CB -0.003 29.320 29.700 -0.628 0.000 0.762 120 E HN 0.121 nan 8.360 nan 0.000 0.460 121 F N -1.105 118.665 119.950 -0.300 0.000 2.613 121 F HA 0.447 4.974 4.527 -0.000 0.000 0.342 121 F C 0.080 175.535 175.800 -0.575 0.000 1.066 121 F CA -0.760 57.056 58.000 -0.306 0.000 1.002 121 F CB 1.375 40.355 39.000 -0.033 0.000 1.319 121 F HN -0.075 nan 8.300 nan 0.000 0.495 122 H N -0.763 118.465 119.070 0.263 0.000 2.931 122 H HA 0.370 4.926 4.556 -0.000 0.000 0.331 122 H C 0.916 176.070 175.328 -0.290 0.000 1.273 122 H CA -0.782 55.235 56.048 -0.052 0.000 1.171 122 H CB 1.461 31.160 29.762 -0.105 0.000 1.898 122 H HN 0.620 nan 8.280 nan 0.000 0.562 123 I N 0.419 120.528 120.570 -0.768 0.000 2.145 123 I HA -0.347 3.823 4.170 -0.000 0.000 0.244 123 I C 0.926 176.966 176.117 -0.127 0.000 1.075 123 I CA 2.056 62.772 61.300 -0.973 0.000 1.332 123 I CB 0.013 37.337 38.000 -1.126 0.000 1.033 123 I HN 0.561 nan 8.210 nan 0.000 0.410 124 D N 1.021 121.403 120.400 -0.030 0.000 2.144 124 D HA -0.179 4.461 4.640 -0.000 0.000 0.199 124 D C 1.839 178.210 176.300 0.119 0.000 0.984 124 D CA 1.321 55.375 54.000 0.091 0.000 0.834 124 D CB -0.426 40.404 40.800 0.049 0.000 0.955 124 D HN 0.491 nan 8.370 nan 0.000 0.465 125 D N 0.068 120.533 120.400 0.108 0.000 2.097 125 D HA -0.105 4.535 4.640 -0.000 0.000 0.195 125 D C 1.946 178.284 176.300 0.063 0.000 0.989 125 D CA 1.208 55.258 54.000 0.085 0.000 0.827 125 D CB -0.461 40.409 40.800 0.117 0.000 0.966 125 D HN 0.178 nan 8.370 nan 0.000 0.456 126 T N 0.869 115.489 114.554 0.110 0.000 2.652 126 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 126 T C 1.871 176.513 174.700 -0.098 0.000 1.039 126 T CA 0.886 63.008 62.100 0.037 0.000 1.153 126 T CB -0.488 68.479 68.868 0.165 0.000 0.863 126 T HN 0.039 nan 8.240 nan 0.000 0.428 127 F N 1.671 121.669 119.950 0.079 0.000 2.186 127 F HA -0.030 4.497 4.527 -0.000 0.000 0.299 127 F C 2.694 178.520 175.800 0.044 0.000 1.090 127 F CA 0.827 58.858 58.000 0.052 0.000 1.307 127 F CB -0.658 38.398 39.000 0.093 0.000 1.019 127 F HN 0.198 nan 8.300 nan 0.000 0.489 128 Q N -0.371 119.552 119.800 0.206 0.000 2.119 128 Q HA -0.121 4.219 4.340 -0.000 0.000 0.201 128 Q C 2.511 178.560 176.000 0.081 0.000 0.972 128 Q CA 1.327 57.212 55.803 0.138 0.000 0.847 128 Q CB -0.420 28.377 28.738 0.099 0.000 0.903 128 Q HN 0.411 nan 8.270 nan 0.000 0.433 129 A N 0.939 123.779 122.820 0.034 0.000 1.902 129 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 129 A C 2.037 179.605 177.584 -0.027 0.000 1.181 129 A CA 1.114 53.152 52.037 0.002 0.000 0.623 129 A CB -0.620 18.375 19.000 -0.008 0.000 0.818 129 A HN 0.303 nan 8.150 nan 0.000 0.443 130 I N -0.779 119.725 120.570 -0.109 0.000 2.226 130 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 130 I C 2.760 178.703 176.117 -0.291 0.000 1.100 130 I CA 1.787 62.902 61.300 -0.310 0.000 1.374 130 I CB -0.312 37.335 38.000 -0.587 0.000 1.057 130 I HN 0.403 nan 8.210 nan 0.000 0.413 131 Q N 1.354 121.143 119.800 -0.019 0.000 2.061 131 Q HA -0.217 4.123 4.340 -0.000 0.000 0.204 131 Q C 2.243 178.384 176.000 0.235 0.000 0.984 131 Q CA 1.841 57.825 55.803 0.302 0.000 0.846 131 Q CB -0.139 28.802 28.738 0.339 0.000 0.902 131 Q HN 0.327 nan 8.270 nan 0.000 0.421 132 R N -0.841 119.734 120.500 0.125 0.000 2.073 132 R HA -0.108 4.232 4.340 -0.000 0.000 0.234 132 R C 2.360 178.712 176.300 0.088 0.000 1.134 132 R CA 1.494 57.651 56.100 0.095 0.000 0.952 132 R CB -0.786 29.546 30.300 0.053 0.000 0.850 132 R HN 0.282 nan 8.270 nan 0.000 0.433 133 V N 0.334 120.287 119.914 0.066 0.000 2.453 133 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 133 V C 1.886 178.048 176.094 0.113 0.000 1.048 133 V CA 1.546 63.883 62.300 0.062 0.000 1.049 133 V CB -0.448 31.398 31.823 0.038 0.000 0.672 133 V HN 0.313 nan 8.190 nan 0.000 0.457 134 Y N 1.481 121.803 120.300 0.037 0.000 2.128 134 Y HA -0.235 4.315 4.550 -0.000 0.000 0.284 134 Y C 2.286 178.272 175.900 0.144 0.000 1.154 134 Y CA 2.402 60.583 58.100 0.136 0.000 1.149 134 Y CB -0.437 38.218 38.460 0.326 0.000 0.976 134 Y HN 0.395 nan 8.280 nan 0.000 0.505 135 D N -0.092 120.406 120.400 0.163 0.000 2.123 135 D HA -0.232 4.408 4.640 -0.000 0.000 0.196 135 D C 2.141 178.426 176.300 -0.026 0.000 0.992 135 D CA 1.522 55.549 54.000 0.045 0.000 0.833 135 D CB -0.535 40.336 40.800 0.119 0.000 0.954 135 D HN 0.547 nan 8.370 nan 0.000 0.455 136 Q N 0.178 119.981 119.800 0.005 0.000 2.045 136 Q HA -0.161 4.179 4.340 -0.000 0.000 0.206 136 Q C 2.393 178.371 176.000 -0.036 0.000 0.991 136 Q CA 1.120 56.918 55.803 -0.008 0.000 0.851 136 Q CB -0.145 28.598 28.738 0.009 0.000 0.911 136 Q HN 0.297 nan 8.270 nan 0.000 0.418 137 L N -0.250 120.940 121.223 -0.054 0.000 2.017 137 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 137 L C 2.501 179.302 176.870 -0.114 0.000 1.073 137 L CA 0.803 55.604 54.840 -0.065 0.000 0.745 137 L CB -0.552 41.485 42.059 -0.036 0.000 0.894 137 L HN 0.139 nan 8.230 nan 0.000 0.432 138 V N 0.269 120.044 119.914 -0.231 0.000 2.332 138 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 138 V C 2.768 178.813 176.094 -0.082 0.000 1.055 138 V CA 2.140 64.320 62.300 -0.199 0.000 1.038 138 V CB -0.587 31.041 31.823 -0.325 0.000 0.651 138 V HN 0.664 nan 8.190 nan 0.000 0.450 139 S N -0.506 115.155 115.700 -0.065 0.000 2.423 139 S HA -0.216 4.254 4.470 -0.000 0.000 0.231 139 S C 1.752 176.338 174.600 -0.024 0.000 1.014 139 S CA 1.594 59.776 58.200 -0.029 0.000 0.965 139 S CB -0.368 62.821 63.200 -0.018 0.000 0.785 139 S HN 0.735 nan 8.310 nan 0.000 0.495 140 E N 0.608 120.789 120.200 -0.031 0.000 2.046 140 E HA -0.028 4.322 4.350 -0.000 0.000 0.190 140 E C 1.925 178.509 176.600 -0.026 0.000 0.982 140 E CA 1.556 57.942 56.400 -0.024 0.000 0.800 140 E CB 0.024 29.711 29.700 -0.021 0.000 0.756 140 E HN 0.663 nan 8.360 nan 0.000 0.449 141 V N -4.285 115.609 119.914 -0.034 0.000 3.411 141 V HA 0.485 4.605 4.120 -0.000 0.000 0.287 141 V C 0.398 176.468 176.094 -0.039 0.000 1.543 141 V CA 0.050 62.328 62.300 -0.038 0.000 1.028 141 V CB 0.388 32.183 31.823 -0.046 0.000 0.840 141 V HN 0.218 nan 8.190 nan 0.000 0.435 142 G N 2.092 110.874 108.800 -0.029 0.000 2.721 142 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.686 142 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.686 142 G C 0.405 175.294 174.900 -0.019 0.000 1.236 142 G CA 0.296 45.392 45.100 -0.006 0.000 0.786 142 G HN 1.264 nan 8.290 nan 0.000 0.616 143 H N 1.106 120.166 119.070 -0.016 0.000 2.422 143 H HA -0.180 4.376 4.556 -0.000 0.000 0.298 143 H C 2.201 177.577 175.328 0.079 0.000 1.098 143 H CA 2.041 58.106 56.048 0.030 0.000 1.315 143 H CB -0.151 29.660 29.762 0.082 0.000 1.382 143 H HN 0.772 nan 8.280 nan 0.000 0.523 144 Q N 1.077 120.458 119.800 -0.699 0.000 2.364 144 Q HA -0.105 4.235 4.340 -0.000 0.000 0.209 144 Q C 0.365 176.298 176.000 -0.110 0.000 0.977 144 Q CA 0.999 56.565 55.803 -0.395 0.000 0.885 144 Q CB -0.338 28.172 28.738 -0.380 0.000 0.941 144 Q HN 0.457 nan 8.270 nan 0.000 0.464 145 N N 0.296 118.949 118.700 -0.078 0.000 2.214 145 N HA 0.180 4.920 4.740 -0.000 0.000 0.214 145 N C -0.863 174.671 175.510 0.041 0.000 1.132 145 N CA 0.035 53.064 53.050 -0.034 0.000 0.856 145 N CB 1.446 39.886 38.487 -0.078 0.000 1.020 145 N HN -0.008 nan 8.380 nan 0.000 0.509 146 V N 1.212 121.190 119.914 0.108 0.000 2.495 146 V HA 0.447 4.567 4.120 -0.000 0.000 0.298 146 V C 0.103 176.362 176.094 0.276 0.000 1.031 146 V CA -0.766 61.649 62.300 0.191 0.000 0.871 146 V CB 2.441 34.367 31.823 0.171 0.000 0.988 146 V HN -0.271 nan 8.190 nan 0.000 0.432 147 V N 5.253 125.345 119.914 0.297 0.000 2.628 147 V HA 0.597 4.717 4.120 -0.000 0.000 0.306 147 V C 0.007 176.256 176.094 0.258 0.000 1.045 147 V CA -0.396 62.071 62.300 0.280 0.000 0.905 147 V CB 2.169 34.113 31.823 0.201 0.000 0.997 147 V HN 0.653 nan 8.190 nan 0.000 0.436 151 D N -0.109 120.145 120.400 -0.243 0.000 2.481 151 D HA 0.631 5.271 4.640 -0.000 0.000 0.244 151 D C 0.910 177.157 176.300 -0.089 0.000 1.057 151 D CA 0.363 54.310 54.000 -0.089 0.000 0.848 151 D CB 1.818 42.636 40.800 0.029 0.000 1.388 151 D HN 1.817 nan 8.370 nan 0.000 0.475 152 G N 2.197 110.963 108.800 -0.057 0.000 2.583 152 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.292 152 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.292 152 G C 1.115 175.983 174.900 -0.054 0.000 1.203 152 G CA 1.510 46.624 45.100 0.024 0.000 0.987 152 G HN 1.220 nan 8.290 nan 0.000 0.554 153 S N 0.421 116.018 115.700 -0.171 0.000 2.419 153 S HA 0.086 4.556 4.470 -0.000 0.000 0.235 153 S C 2.486 176.938 174.600 -0.247 0.000 1.019 153 S CA 1.921 60.005 58.200 -0.192 0.000 0.982 153 S CB -0.758 62.285 63.200 -0.261 0.000 0.789 153 S HN 2.056 nan 8.310 nan 0.000 0.490 154 G N 1.248 109.890 108.800 -0.263 0.000 2.422 154 G HA2 0.153 4.113 3.960 -0.000 0.000 0.218 154 G HA3 0.153 4.113 3.960 -0.000 0.000 0.218 154 G C 1.370 176.125 174.900 -0.241 0.000 1.140 154 G CA 0.488 45.406 45.100 -0.302 0.000 0.775 154 G HN 0.642 nan 8.290 nan 0.000 0.545 155 G N 1.038 109.736 108.800 -0.170 0.000 2.408 155 G HA2 0.096 4.056 3.960 -0.000 0.000 0.217 155 G HA3 0.096 4.056 3.960 -0.000 0.000 0.217 155 G C 2.016 176.855 174.900 -0.102 0.000 1.150 155 G CA 1.406 46.435 45.100 -0.118 0.000 0.776 155 G HN 0.574 nan 8.290 nan 0.000 0.542 156 A N 0.836 123.596 122.820 -0.099 0.000 1.883 156 A HA 0.040 4.360 4.320 -0.000 0.000 0.217 156 A C 2.430 180.011 177.584 -0.006 0.000 1.186 156 A CA 1.325 53.322 52.037 -0.066 0.000 0.624 156 A CB -0.509 18.466 19.000 -0.042 0.000 0.822 156 A HN 0.340 nan 8.150 nan 0.000 0.444 157 L N -0.864 120.314 121.223 -0.075 0.000 2.042 157 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 157 L C 3.142 180.070 176.870 0.097 0.000 1.076 157 L CA 1.187 56.011 54.840 -0.027 0.000 0.749 157 L CB -0.673 41.145 42.059 -0.401 0.000 0.893 157 L HN 0.481 nan 8.230 nan 0.000 0.432 158 A N 0.002 122.808 122.820 -0.023 0.000 1.877 158 A HA -0.239 4.080 4.320 -0.000 0.000 0.216 158 A C 2.195 179.844 177.584 0.108 0.000 1.186 158 A CA 1.830 53.890 52.037 0.038 0.000 0.620 158 A CB -0.697 18.275 19.000 -0.046 0.000 0.822 158 A HN 0.329 nan 8.150 nan 0.000 0.443 159 L N -0.211 121.035 121.223 0.040 0.000 2.027 159 L HA -0.078 4.262 4.340 -0.000 0.000 0.206 159 L C 2.600 179.489 176.870 0.030 0.000 1.074 159 L CA 2.647 57.495 54.840 0.014 0.000 0.745 159 L CB -0.894 41.108 42.059 -0.095 0.000 0.898 159 L HN 0.353 nan 8.230 nan 0.000 0.433 160 S N -1.184 114.561 115.700 0.075 0.000 2.370 160 S HA -0.278 4.192 4.470 -0.000 0.000 0.226 160 S C 2.079 176.683 174.600 0.006 0.000 1.033 160 S CA 1.676 59.905 58.200 0.048 0.000 1.011 160 S CB -0.749 62.556 63.200 0.174 0.000 0.852 160 S HN 0.543 nan 8.310 nan 0.000 0.457 161 F N 2.093 122.069 119.950 0.044 0.000 2.102 161 F HA -0.027 4.500 4.527 0.000 0.000 0.298 161 F C 2.104 177.835 175.800 -0.115 0.000 1.105 161 F CA 1.573 59.567 58.000 -0.010 0.000 1.239 161 F CB -0.736 38.311 39.000 0.079 0.000 0.991 161 F HN 0.078 nan 8.300 nan 0.000 0.474 162 V N 0.501 120.282 119.914 -0.221 0.000 2.407 162 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 162 V C 2.305 178.240 176.094 -0.266 0.000 1.055 162 V CA 2.141 64.247 62.300 -0.324 0.000 1.049 162 V CB -0.869 30.900 31.823 -0.091 0.000 0.662 162 V HN 0.409 nan 8.190 nan 0.000 0.455 163 Q N -0.422 119.273 119.800 -0.174 0.000 2.124 163 Q HA -0.198 4.142 4.340 -0.000 0.000 0.202 163 Q C 2.555 178.431 176.000 -0.206 0.000 0.977 163 Q CA 1.862 57.577 55.803 -0.147 0.000 0.850 163 Q CB -0.302 28.375 28.738 -0.102 0.000 0.901 163 Q HN 0.628 nan 8.270 nan 0.000 0.429 164 S N 0.400 115.928 115.700 -0.287 0.000 2.368 164 S HA -0.112 4.358 4.470 -0.000 0.000 0.225 164 S C 1.901 176.311 174.600 -0.318 0.000 1.030 164 S CA 0.781 58.800 58.200 -0.303 0.000 0.999 164 S CB -0.188 62.808 63.200 -0.339 0.000 0.844 164 S HN 0.301 nan 8.310 nan 0.000 0.459 165 L N 0.764 121.703 121.223 -0.474 0.000 2.012 165 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 165 L C 2.569 179.307 176.870 -0.221 0.000 1.073 165 L CA 1.281 55.885 54.840 -0.394 0.000 0.748 165 L CB -0.696 41.044 42.059 -0.532 0.000 0.891 165 L HN 0.365 nan 8.230 nan 0.000 0.431 166 L N 0.092 121.197 121.223 -0.196 0.000 2.012 166 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 166 L C 2.026 178.834 176.870 -0.103 0.000 1.073 166 L CA 1.960 56.727 54.840 -0.122 0.000 0.748 166 L CB -0.797 41.203 42.059 -0.099 0.000 0.891 166 L HN 0.199 nan 8.230 nan 0.000 0.431 167 D N -0.417 119.913 120.400 -0.116 0.000 2.218 167 D HA -0.130 4.510 4.640 -0.000 0.000 0.204 167 D C 1.343 177.592 176.300 -0.085 0.000 0.976 167 D CA 0.987 54.930 54.000 -0.095 0.000 0.853 167 D CB -0.195 40.542 40.800 -0.105 0.000 0.939 167 D HN 0.460 nan 8.370 nan 0.000 0.481 168 N N 0.433 119.073 118.700 -0.100 0.000 2.235 168 N HA 0.020 4.760 4.740 -0.000 0.000 0.209 168 N C -0.134 175.337 175.510 -0.066 0.000 1.122 168 N CA 0.037 53.040 53.050 -0.079 0.000 0.845 168 N CB 0.668 39.103 38.487 -0.086 0.000 1.004 168 N HN 0.204 nan 8.380 nan 0.000 0.499 169 Q N -0.359 119.399 119.800 -0.070 0.000 2.480 169 Q HA -0.189 4.150 4.340 -0.000 0.000 0.265 169 Q C -0.595 175.369 176.000 -0.061 0.000 1.072 169 Q CA 0.755 56.522 55.803 -0.059 0.000 1.018 169 Q CB -1.041 27.671 28.738 -0.043 0.000 1.433 169 Q HN 0.393 nan 8.270 nan 0.000 0.513 170 Q N 0.464 120.222 119.800 -0.071 0.000 2.340 170 Q HA 0.281 4.621 4.340 -0.000 0.000 0.249 170 Q C -2.118 173.845 176.000 -0.061 0.000 0.957 170 Q CA -1.779 53.996 55.803 -0.046 0.000 0.882 170 Q CB 0.151 28.868 28.738 -0.036 0.000 1.235 170 Q HN 0.017 nan 8.270 nan 0.000 0.439 171 P HA -0.026 nan 4.420 nan 0.000 0.262 171 P C -0.550 176.753 177.300 0.005 0.000 1.182 171 P CA 0.527 63.490 63.100 -0.229 0.000 0.761 171 P CB 0.314 31.829 31.700 -0.308 0.000 0.795 172 L N 6.042 127.272 121.223 0.013 0.000 2.360 172 L HA 0.474 4.814 4.340 -0.000 0.000 0.271 172 L C -1.781 175.321 176.870 0.387 0.000 1.057 172 L CA -2.383 52.556 54.840 0.165 0.000 0.803 172 L CB 0.982 43.094 42.059 0.089 0.000 1.207 172 L HN 0.243 nan 8.230 nan 0.000 0.445 173 P HA -0.009 nan 4.420 nan 0.000 0.272 173 P C -0.174 177.292 177.300 0.277 0.000 1.240 173 P CA -0.279 63.046 63.100 0.374 0.000 0.791 173 P CB 0.765 32.680 31.700 0.359 0.000 0.978 174 N N 0.562 119.403 118.700 0.235 0.000 2.244 174 N HA -0.092 4.648 4.740 -0.000 0.000 0.183 174 N C 0.111 175.748 175.510 0.213 0.000 1.016 174 N CA 1.130 54.291 53.050 0.185 0.000 0.866 174 N CB 0.228 38.807 38.487 0.154 0.000 0.980 174 N HN 0.415 nan 8.380 nan 0.000 0.430 175 K N -0.334 120.223 120.400 0.262 0.000 2.556 175 K HA 0.371 4.691 4.320 -0.000 0.000 0.274 175 K C -1.821 174.970 176.600 0.319 0.000 0.966 175 K CA -0.751 55.724 56.287 0.313 0.000 0.865 175 K CB 2.225 34.950 32.500 0.375 0.000 1.444 175 K HN -0.087 nan 8.250 nan 0.000 0.433 176 L N 1.889 123.287 121.223 0.291 0.000 2.376 176 L HA 0.471 4.811 4.340 -0.000 0.000 0.275 176 L C -1.942 175.059 176.870 0.218 0.000 0.987 176 L CA -0.256 54.738 54.840 0.257 0.000 0.828 176 L CB 0.960 43.124 42.059 0.175 0.000 1.249 176 L HN 0.534 nan 8.230 nan 0.000 0.409 177 Y N 5.450 125.871 120.300 0.202 0.000 2.331 177 Y HA 0.653 5.203 4.550 -0.000 0.000 0.338 177 Y C -0.506 175.478 175.900 0.140 0.000 0.992 177 Y CA -0.545 57.695 58.100 0.233 0.000 1.121 177 Y CB 1.765 40.310 38.460 0.141 0.000 1.184 177 Y HN 0.415 nan 8.280 nan 0.000 0.469 178 L N 5.967 127.370 121.223 0.300 0.000 2.343 178 L HA 0.544 4.884 4.340 -0.000 0.000 0.278 178 L C -0.938 176.079 176.870 0.245 0.000 0.996 178 L CA -0.577 54.368 54.840 0.175 0.000 0.831 178 L CB 1.590 43.707 42.059 0.096 0.000 1.232 178 L HN 0.568 nan 8.230 nan 0.000 0.413 179 I N 2.498 123.145 120.570 0.127 0.000 2.330 179 I HA 0.174 4.344 4.170 -0.000 0.000 0.289 179 I C 0.488 176.633 176.117 0.047 0.000 1.001 179 I CA -0.318 61.044 61.300 0.102 0.000 1.193 179 I CB 1.606 39.579 38.000 -0.045 0.000 1.345 179 I HN 0.676 nan 8.210 nan 0.000 0.461 180 S N 5.358 121.136 115.700 0.130 0.000 3.410 180 S HA -0.110 4.360 4.470 -0.000 0.000 0.369 180 S C -2.131 172.556 174.600 0.145 0.000 0.961 180 S CA -0.254 58.037 58.200 0.151 0.000 1.248 180 S CB -1.606 61.597 63.200 0.005 0.000 0.914 180 S HN 0.519 nan 8.310 nan 0.000 0.497 181 P HA 0.236 nan 4.420 nan 0.000 0.271 181 P C 0.030 177.352 177.300 0.037 0.000 1.216 181 P CA -0.204 62.903 63.100 0.011 0.000 0.776 181 P CB 0.461 32.111 31.700 -0.084 0.000 0.881 182 I N 4.043 124.636 120.570 0.038 0.000 2.227 182 I HA 0.062 4.232 4.170 -0.000 0.000 0.297 182 I C 1.746 177.853 176.117 -0.017 0.000 1.173 182 I CA -0.180 61.145 61.300 0.041 0.000 1.356 182 I CB -0.256 37.792 38.000 0.080 0.000 1.485 182 I HN 0.227 nan 8.210 nan 0.000 0.604 183 L N 2.555 123.739 121.223 -0.065 0.000 2.201 183 L HA -0.046 4.294 4.340 -0.000 0.000 0.212 183 L C 0.708 177.539 176.870 -0.064 0.000 1.105 183 L CA 1.096 55.856 54.840 -0.135 0.000 0.775 183 L CB -0.191 41.727 42.059 -0.235 0.000 0.913 183 L HN 0.554 nan 8.230 nan 0.000 0.440 184 D N -0.604 119.787 120.400 -0.015 0.000 2.469 184 D HA 0.318 4.958 4.640 -0.000 0.000 0.251 184 D C 0.557 176.879 176.300 0.037 0.000 1.173 184 D CA -0.197 53.811 54.000 0.014 0.000 0.882 184 D CB 1.902 42.712 40.800 0.016 0.000 1.129 184 D HN 0.000 nan 8.370 nan 0.000 0.549 185 A N 2.690 125.545 122.820 0.059 0.000 2.121 185 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 185 A C 1.906 179.530 177.584 0.066 0.000 1.154 185 A CA 1.853 53.937 52.037 0.078 0.000 0.679 185 A CB -0.602 18.471 19.000 0.121 0.000 0.795 185 A HN 0.648 nan 8.150 nan 0.000 0.458 186 T N -2.927 111.662 114.554 0.057 0.000 2.985 186 T HA 0.077 4.427 4.350 -0.000 0.000 0.266 186 T C 0.869 175.596 174.700 0.044 0.000 1.076 186 T CA 0.733 62.864 62.100 0.052 0.000 1.135 186 T CB -0.715 68.182 68.868 0.048 0.000 0.890 186 T HN 0.629 nan 8.240 nan 0.000 0.480 187 L N 1.662 122.909 121.223 0.040 0.000 3.742 187 L HA -0.207 4.133 4.340 -0.000 0.000 0.431 187 L C 1.381 178.274 176.870 0.039 0.000 1.220 187 L CA 0.397 55.259 54.840 0.037 0.000 0.863 187 L CB -1.908 40.168 42.059 0.028 0.000 1.751 187 L HN 0.662 nan 8.230 nan 0.000 0.922 188 S N -3.033 112.690 115.700 0.040 0.000 2.539 188 S HA 0.065 4.535 4.470 -0.000 0.000 0.221 188 S C 0.830 175.452 174.600 0.037 0.000 0.987 188 S CA -0.175 58.048 58.200 0.039 0.000 0.929 188 S CB 0.139 63.362 63.200 0.038 0.000 0.832 188 S HN 0.522 nan 8.310 nan 0.000 0.492 189 N N 3.570 122.293 118.700 0.039 0.000 2.223 189 N HA -0.081 4.658 4.740 -0.000 0.000 0.271 189 N C 0.897 176.432 175.510 0.041 0.000 1.315 189 N CA 0.472 53.547 53.050 0.041 0.000 0.835 189 N CB 0.723 39.237 38.487 0.046 0.000 1.066 189 N HN 0.689 nan 8.380 nan 0.000 0.486 190 K N 2.266 122.688 120.400 0.037 0.000 2.439 190 K HA -0.007 4.313 4.320 -0.000 0.000 0.197 190 K C 0.276 176.898 176.600 0.038 0.000 1.041 190 K CA 1.071 57.379 56.287 0.034 0.000 0.970 190 K CB 0.332 32.849 32.500 0.029 0.000 0.773 190 K HN 0.331 nan 8.250 nan 0.000 0.479 191 D N 1.129 121.556 120.400 0.045 0.000 2.363 191 D HA 0.036 4.676 4.640 -0.000 0.000 0.226 191 D C 0.120 176.458 176.300 0.063 0.000 1.020 191 D CA 0.392 54.424 54.000 0.054 0.000 0.892 191 D CB 0.039 40.877 40.800 0.063 0.000 0.900 191 D HN 0.336 nan 8.370 nan 0.000 0.531 192 I N 2.117 122.722 120.570 0.058 0.000 2.406 192 I HA -0.031 4.139 4.170 -0.000 0.000 0.293 192 I C 0.953 177.096 176.117 0.044 0.000 1.101 192 I CA -0.199 61.136 61.300 0.059 0.000 1.334 192 I CB 0.284 38.317 38.000 0.056 0.000 1.421 192 I HN -0.160 nan 8.210 nan 0.000 0.513 193 S N 3.098 118.823 115.700 0.042 0.000 2.652 193 S HA 0.224 4.694 4.470 -0.000 0.000 0.270 193 S C 0.733 175.348 174.600 0.025 0.000 1.243 193 S CA -0.810 57.408 58.200 0.030 0.000 0.999 193 S CB 1.688 64.904 63.200 0.027 0.000 0.973 193 S HN 0.513 nan 8.310 nan 0.000 0.544 194 D N 1.388 121.799 120.400 0.018 0.000 2.123 194 D HA -0.072 4.568 4.640 -0.000 0.000 0.196 194 D C 2.231 178.538 176.300 0.012 0.000 0.992 194 D CA 1.843 55.851 54.000 0.013 0.000 0.833 194 D CB -0.910 39.895 40.800 0.009 0.000 0.954 194 D HN 0.705 nan 8.370 nan 0.000 0.455 195 A N 0.711 123.538 122.820 0.012 0.000 1.892 195 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 195 A C 2.156 179.748 177.584 0.013 0.000 1.188 195 A CA 1.470 53.513 52.037 0.010 0.000 0.631 195 A CB -0.853 18.151 19.000 0.007 0.000 0.822 195 A HN 0.283 nan 8.150 nan 0.000 0.447 196 L N -0.143 121.093 121.223 0.021 0.000 2.056 196 L HA -0.067 4.273 4.340 -0.000 0.000 0.207 196 L C 2.248 179.138 176.870 0.033 0.000 1.078 196 L CA 1.636 56.494 54.840 0.030 0.000 0.749 196 L CB -0.531 41.556 42.059 0.047 0.000 0.901 196 L HN 0.450 nan 8.230 nan 0.000 0.433 197 I N -0.263 120.324 120.570 0.028 0.000 2.194 197 I HA -0.277 3.893 4.170 -0.000 0.000 0.246 197 I C 2.191 178.317 176.117 0.015 0.000 1.093 197 I CA 1.235 62.547 61.300 0.021 0.000 1.355 197 I CB -0.448 37.562 38.000 0.016 0.000 1.046 197 I HN 0.300 nan 8.210 nan 0.000 0.413 198 E N 0.383 120.590 120.200 0.012 0.000 2.338 198 E HA -0.173 4.177 4.350 -0.000 0.000 0.197 198 E C 1.937 178.543 176.600 0.010 0.000 1.007 198 E CA 0.731 57.136 56.400 0.007 0.000 0.849 198 E CB -0.171 29.531 29.700 0.004 0.000 0.774 198 E HN 0.560 nan 8.360 nan 0.000 0.506 199 Q N 0.245 120.055 119.800 0.017 0.000 2.408 199 Q HA -0.002 4.338 4.340 -0.000 0.000 0.205 199 Q C 0.122 176.142 176.000 0.034 0.000 0.919 199 Q CA 0.310 56.125 55.803 0.020 0.000 0.932 199 Q CB 0.308 29.058 28.738 0.019 0.000 1.058 199 Q HN 0.105 nan 8.270 nan 0.000 0.517 200 D N 0.252 120.675 120.400 0.038 0.000 2.443 200 D HA 0.311 4.951 4.640 -0.000 0.000 0.221 200 D C -0.213 176.110 176.300 0.037 0.000 1.097 200 D CA -0.296 53.737 54.000 0.055 0.000 0.865 200 D CB 1.051 41.884 40.800 0.055 0.000 1.034 200 D HN 0.008 nan 8.370 nan 0.000 0.511 201 A N 3.064 125.913 122.820 0.047 0.000 2.415 201 A HA 0.236 4.556 4.320 -0.000 0.000 0.248 201 A C 1.166 178.775 177.584 0.041 0.000 1.299 201 A CA -0.018 52.036 52.037 0.029 0.000 0.899 201 A CB 0.310 19.322 19.000 0.020 0.000 0.997 201 A HN 0.439 nan 8.150 nan 0.000 0.506 202 V N -0.880 119.075 119.914 0.069 0.000 2.948 202 V HA 0.214 4.334 4.120 -0.000 0.000 0.234 202 V C 0.820 176.920 176.094 0.009 0.000 1.205 202 V CA 0.259 62.619 62.300 0.100 0.000 1.234 202 V CB -0.452 31.526 31.823 0.258 0.000 1.020 202 V HN 0.409 nan 8.190 nan 0.000 0.491 203 L N 1.203 122.405 121.223 -0.034 0.000 2.395 203 L HA 0.518 4.858 4.340 -0.000 0.000 0.269 203 L C 0.107 176.899 176.870 -0.130 0.000 1.133 203 L CA 0.374 55.137 54.840 -0.127 0.000 0.812 203 L CB 1.340 43.306 42.059 -0.156 0.000 1.125 203 L HN 0.283 nan 8.230 nan 0.000 0.452 204 S N 1.080 116.666 115.700 -0.191 0.000 2.557 204 S HA 0.173 4.643 4.470 -0.000 0.000 0.291 204 S C 0.329 174.872 174.600 -0.094 0.000 1.116 204 S CA -0.672 57.448 58.200 -0.133 0.000 0.992 204 S CB 1.948 65.035 63.200 -0.189 0.000 1.028 204 S HN 0.761 nan 8.310 nan 0.000 0.484 205 Q N 3.167 122.960 119.800 -0.012 0.000 2.030 205 Q HA -0.142 4.198 4.340 -0.000 0.000 0.204 205 Q C 1.447 177.484 176.000 0.061 0.000 0.986 205 Q CA 2.014 57.831 55.803 0.023 0.000 0.843 205 Q CB -0.299 28.471 28.738 0.053 0.000 0.904 205 Q HN 0.870 nan 8.270 nan 0.000 0.420 206 F N 0.533 120.456 119.950 -0.045 0.000 2.065 206 F HA -0.134 4.393 4.527 -0.000 0.000 0.298 206 F C 1.946 177.745 175.800 -0.002 0.000 1.112 206 F CA 2.084 60.077 58.000 -0.012 0.000 1.212 206 F CB -0.924 38.075 39.000 -0.001 0.000 0.975 206 F HN 0.165 nan 8.300 nan 0.000 0.476 207 G N -0.068 108.653 108.800 -0.132 0.000 2.459 207 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 207 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 207 G C 1.789 176.502 174.900 -0.311 0.000 1.183 207 G CA 1.423 46.343 45.100 -0.301 0.000 0.776 207 G HN 0.352 nan 8.290 nan 0.000 0.552 208 V N 1.483 121.219 119.914 -0.297 0.000 2.287 208 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 208 V C 2.540 178.596 176.094 -0.063 0.000 1.053 208 V CA 2.260 64.444 62.300 -0.193 0.000 1.027 208 V CB -0.911 30.849 31.823 -0.106 0.000 0.646 208 V HN 0.470 nan 8.190 nan 0.000 0.447 209 N N -0.307 118.359 118.700 -0.058 0.000 2.043 209 N HA -0.203 4.537 4.740 -0.000 0.000 0.193 209 N C 1.883 177.382 175.510 -0.019 0.000 1.037 209 N CA 1.432 54.475 53.050 -0.011 0.000 0.851 209 N CB -0.143 38.346 38.487 0.004 0.000 1.027 209 N HN 0.476 nan 8.380 nan 0.000 0.422 210 E N 0.899 121.011 120.200 -0.147 0.000 2.072 210 E HA -0.015 4.335 4.350 -0.000 0.000 0.191 210 E C 1.200 177.895 176.600 0.158 0.000 0.985 210 E CA 0.423 56.755 56.400 -0.113 0.000 0.801 210 E CB -0.125 29.297 29.700 -0.464 0.000 0.750 210 E HN 0.372 nan 8.360 nan 0.000 0.452 214 K N 1.201 121.702 120.400 0.168 0.000 2.002 214 K HA -0.137 4.183 4.320 -0.000 0.000 0.209 214 K C 1.596 178.324 176.600 0.212 0.000 1.048 214 K CA 2.005 58.324 56.287 0.054 0.000 0.930 214 K CB -0.356 31.978 32.500 -0.276 0.000 0.714 214 K HN 0.285 nan 8.250 nan 0.000 0.438 215 W N 0.790 122.145 121.300 0.092 0.000 2.358 215 W HA -0.077 4.582 4.660 -0.000 0.000 0.303 215 W C 1.821 178.455 176.519 0.192 0.000 1.208 215 W CA 2.249 59.679 57.345 0.142 0.000 1.274 215 W CB -0.612 28.917 29.460 0.114 0.000 1.138 215 W HN 0.149 nan 8.180 nan 0.000 0.515 216 A N 0.672 123.560 122.820 0.115 0.000 2.070 216 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 216 A C 1.273 178.790 177.584 -0.112 0.000 1.159 216 A CA 1.530 53.510 52.037 -0.095 0.000 0.656 216 A CB -0.914 18.122 19.000 0.061 0.000 0.800 216 A HN 0.503 nan 8.150 nan 0.000 0.453 217 N N -2.882 115.787 118.700 -0.053 0.000 2.740 217 N HA -0.181 4.558 4.740 -0.000 0.000 0.248 217 N C 0.733 176.167 175.510 -0.127 0.000 1.062 217 N CA 1.830 54.785 53.050 -0.159 0.000 0.704 217 N CB -1.475 36.791 38.487 -0.368 0.000 0.968 217 N HN 1.495 nan 8.380 nan 0.000 0.547 218 G N -2.209 106.552 108.800 -0.066 0.000 2.218 218 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.216 218 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.216 218 G C 0.054 174.933 174.900 -0.034 0.000 0.994 218 G CA 0.080 45.151 45.100 -0.048 0.000 0.637 218 G HN 0.392 nan 8.290 nan 0.000 0.505 219 L N 3.090 124.288 121.223 -0.041 0.000 2.380 219 L HA 0.355 4.695 4.340 -0.000 0.000 0.273 219 L C -1.261 175.611 176.870 0.004 0.000 1.138 219 L CA -1.614 53.210 54.840 -0.028 0.000 0.832 219 L CB 0.792 42.822 42.059 -0.047 0.000 1.124 219 L HN 0.047 nan 8.230 nan 0.000 0.454 220 P HA 0.033 nan 4.420 nan 0.000 0.271 220 P C 0.782 178.111 177.300 0.047 0.000 1.218 220 P CA -0.267 62.850 63.100 0.028 0.000 0.780 220 P CB 0.837 32.549 31.700 0.020 0.000 0.901 221 L N 1.486 122.747 121.223 0.064 0.000 2.265 221 L HA -0.141 4.199 4.340 -0.000 0.000 0.215 221 L C 2.191 179.106 176.870 0.075 0.000 1.117 221 L CA 1.981 56.874 54.840 0.088 0.000 0.782 221 L CB -1.197 40.916 42.059 0.090 0.000 0.914 221 L HN 0.505 nan 8.230 nan 0.000 0.441 222 T N -4.473 110.112 114.554 0.052 0.000 3.085 222 T HA -0.097 4.253 4.350 -0.000 0.000 0.263 222 T C 0.832 175.551 174.700 0.032 0.000 1.127 222 T CA -0.220 61.904 62.100 0.040 0.000 1.103 222 T CB -0.333 68.552 68.868 0.029 0.000 0.921 222 T HN 0.227 nan 8.240 nan 0.000 0.510 223 D N 2.556 122.975 120.400 0.033 0.000 2.525 223 D HA -0.059 4.581 4.640 -0.000 0.000 0.235 223 D C 1.327 177.640 176.300 0.023 0.000 1.137 223 D CA 0.198 54.209 54.000 0.018 0.000 0.868 223 D CB 0.934 41.741 40.800 0.011 0.000 1.180 223 D HN 0.553 nan 8.370 nan 0.000 0.465 224 K N 3.662 124.061 120.400 -0.003 0.000 2.283 224 K HA -0.142 4.178 4.320 -0.000 0.000 0.202 224 K C 1.532 178.124 176.600 -0.015 0.000 1.048 224 K CA 0.738 57.018 56.287 -0.011 0.000 0.948 224 K CB 0.057 32.538 32.500 -0.032 0.000 0.742 224 K HN 0.337 nan 8.250 nan 0.000 0.458 225 R N 0.529 121.012 120.500 -0.028 0.000 2.148 225 R HA 0.078 4.418 4.340 -0.000 0.000 0.223 225 R C 2.078 178.491 176.300 0.189 0.000 1.088 225 R CA 1.119 57.190 56.100 -0.048 0.000 0.985 225 R CB -0.238 29.968 30.300 -0.156 0.000 0.880 225 R HN 0.263 nan 8.270 nan 0.000 0.451 226 I N -0.692 119.995 120.570 0.195 0.000 2.628 226 I HA -0.035 4.135 4.170 -0.000 0.000 0.255 226 I C 0.294 176.532 176.117 0.202 0.000 1.119 226 I CA 0.654 62.142 61.300 0.314 0.000 1.448 226 I CB 0.398 38.561 38.000 0.272 0.000 1.133 226 I HN -0.140 nan 8.210 nan 0.000 0.438 227 S N 2.661 118.426 115.700 0.109 0.000 2.426 227 S HA 0.258 4.727 4.470 -0.000 0.000 0.236 227 S C -1.815 172.789 174.600 0.006 0.000 1.368 227 S CA -1.008 57.222 58.200 0.051 0.000 1.154 227 S CB 0.860 64.087 63.200 0.044 0.000 1.037 227 S HN 0.100 nan 8.310 nan 0.000 0.481 228 P HA -0.033 nan 4.420 nan 0.000 0.228 228 P C 1.356 178.593 177.300 -0.104 0.000 1.151 228 P CA 0.367 63.428 63.100 -0.065 0.000 0.770 228 P CB 0.106 31.753 31.700 -0.089 0.000 0.786 229 I N 0.238 120.734 120.570 -0.122 0.000 2.423 229 I HA -0.218 3.952 4.170 -0.000 0.000 0.254 229 I C 1.212 177.346 176.117 0.028 0.000 1.151 229 I CA 1.324 62.596 61.300 -0.048 0.000 1.421 229 I CB -0.123 37.861 38.000 -0.027 0.000 1.079 229 I HN -0.109 nan 8.210 nan 0.000 0.431 230 N N 0.845 119.547 118.700 0.003 0.000 2.336 230 N HA 0.110 4.850 4.740 -0.000 0.000 0.189 230 N C 0.526 176.031 175.510 -0.008 0.000 1.113 230 N CA 0.522 53.575 53.050 0.005 0.000 0.858 230 N CB 0.224 38.714 38.487 0.004 0.000 0.970 230 N HN 0.377 nan 8.380 nan 0.000 0.471 231 G N -0.416 108.378 108.800 -0.010 0.000 2.537 231 G HA2 0.259 4.218 3.960 -0.000 0.000 0.297 231 G HA3 0.259 4.218 3.960 -0.000 0.000 0.297 231 G C -0.294 174.592 174.900 -0.024 0.000 1.310 231 G CA -0.292 44.793 45.100 -0.026 0.000 1.027 231 G HN -0.020 nan 8.290 nan 0.000 0.505 232 T N 0.918 115.448 114.554 -0.041 0.000 2.902 232 T HA 0.093 4.443 4.350 -0.000 0.000 0.301 232 T C 0.953 175.634 174.700 -0.031 0.000 1.012 232 T CA -0.038 62.033 62.100 -0.050 0.000 1.151 232 T CB 0.817 69.651 68.868 -0.056 0.000 0.946 232 T HN 0.213 nan 8.240 nan 0.000 0.542 233 I N 1.207 121.732 120.570 -0.074 0.000 3.194 233 I HA 0.147 4.316 4.170 -0.000 0.000 0.271 233 I C 1.145 177.224 176.117 -0.064 0.000 1.150 233 I CA 0.444 61.694 61.300 -0.083 0.000 1.440 233 I CB -0.615 37.248 38.000 -0.229 0.000 1.276 233 I HN 0.641 nan 8.210 nan 0.000 0.457 234 E N 1.341 121.501 120.200 -0.066 0.000 2.351 234 E HA 0.339 4.689 4.350 -0.000 0.000 0.266 234 E C 0.911 177.510 176.600 -0.001 0.000 1.031 234 E CA 0.715 57.114 56.400 -0.003 0.000 0.911 234 E CB 0.264 29.982 29.700 0.029 0.000 0.986 234 E HN 0.501 nan 8.360 nan 0.000 0.446 235 G N 3.056 111.864 108.800 0.014 0.000 2.179 235 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.220 235 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.220 235 G C 0.278 175.185 174.900 0.011 0.000 0.990 235 G CA -0.554 44.552 45.100 0.010 0.000 0.646 235 G HN 0.432 nan 8.290 nan 0.000 0.517 236 L N 2.507 123.738 121.223 0.014 0.000 2.483 236 L HA 0.319 4.659 4.340 -0.000 0.000 0.275 236 L C -0.799 176.098 176.870 0.045 0.000 1.220 236 L CA -1.383 53.472 54.840 0.025 0.000 0.833 236 L CB 0.366 42.446 42.059 0.035 0.000 1.102 236 L HN 0.085 nan 8.230 nan 0.000 0.490 237 P HA 0.231 nan 4.420 nan 0.000 0.277 237 P C -2.657 174.694 177.300 0.086 0.000 1.271 237 P CA -1.685 61.466 63.100 0.085 0.000 0.795 237 P CB -0.490 31.283 31.700 0.121 0.000 1.101 238 P HA 0.022 nan 4.420 nan 0.000 0.264 238 P C -0.498 176.826 177.300 0.040 0.000 1.183 238 P CA 0.497 63.634 63.100 0.063 0.000 0.763 238 P CB 0.128 31.828 31.700 -0.001 0.000 0.807 239 V N 4.702 124.550 119.914 -0.110 0.000 2.513 239 V HA 0.428 4.548 4.120 -0.000 0.000 0.299 239 V C -0.203 175.645 176.094 -0.409 0.000 1.035 239 V CA -0.314 61.923 62.300 -0.104 0.000 0.889 239 V CB 0.993 32.830 31.823 0.022 0.000 0.988 239 V HN 0.458 nan 8.190 nan 0.000 0.440 243 G N 0.379 109.724 108.800 0.909 0.000 2.559 243 G HA2 0.637 4.597 3.960 -0.000 0.000 0.291 243 G HA3 0.637 4.597 3.960 -0.000 0.000 0.291 243 G C -1.559 173.796 174.900 0.759 0.000 1.424 243 G CA -0.253 45.314 45.100 0.779 0.000 0.786 243 G HN 0.931 nan 8.290 nan 0.000 0.485 244 G N -1.556 107.605 108.800 0.602 0.000 2.489 244 G HA2 0.552 4.512 3.960 -0.000 0.000 0.327 244 G HA3 0.552 4.512 3.960 -0.000 0.000 0.327 244 G C 0.856 175.957 174.900 0.334 0.000 1.189 244 G CA 0.335 45.665 45.100 0.384 0.000 0.962 244 G HN 1.365 nan 8.290 nan 0.000 0.486 245 G N -0.605 108.268 108.800 0.121 0.000 2.572 245 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.216 245 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.216 245 G C 1.181 176.063 174.900 -0.030 0.000 1.133 245 G CA -0.050 44.986 45.100 -0.108 0.000 0.791 245 G HN 0.499 nan 8.290 nan 0.000 0.538 246 R N 0.591 121.130 120.500 0.065 0.000 2.586 246 R HA 0.219 4.559 4.340 -0.000 0.000 0.306 246 R C 0.121 176.501 176.300 0.134 0.000 1.079 246 R CA -0.004 56.139 56.100 0.072 0.000 1.083 246 R CB 0.146 30.476 30.300 0.051 0.000 1.306 246 R HN 0.644 nan 8.270 nan 0.000 0.567 250 H N 2.817 121.978 119.070 0.151 0.000 2.321 250 H HA 0.077 4.633 4.556 -0.000 0.000 0.300 250 H C -1.055 174.363 175.328 0.150 0.000 1.087 250 H CA 2.415 58.576 56.048 0.189 0.000 1.319 250 H CB -0.828 29.057 29.762 0.206 0.000 1.379 250 H HN 0.323 nan 8.280 nan 0.000 0.501 251 P HA -0.095 nan 4.420 nan 0.000 0.216 251 P C 0.538 177.860 177.300 0.037 0.000 1.153 251 P CA 1.115 64.289 63.100 0.123 0.000 0.858 251 P CB -0.037 31.736 31.700 0.121 0.000 0.789 255 L N 1.620 122.842 121.223 -0.001 0.000 2.017 255 L HA 0.031 4.371 4.340 -0.000 0.000 0.208 255 L C 2.168 179.062 176.870 0.039 0.000 1.073 255 L CA 1.839 56.693 54.840 0.023 0.000 0.745 255 L CB -0.637 41.447 42.059 0.042 0.000 0.894 255 L HN 0.229 nan 8.230 nan 0.000 0.432 256 F N 0.742 120.627 119.950 -0.110 0.000 2.095 256 F HA -0.237 4.290 4.527 -0.000 0.000 0.298 256 F C 2.563 178.284 175.800 -0.133 0.000 1.104 256 F CA 2.168 60.095 58.000 -0.121 0.000 1.232 256 F CB -0.529 38.381 39.000 -0.150 0.000 0.987 256 F HN 0.384 nan 8.300 nan 0.000 0.475 257 E N 0.203 120.264 120.200 -0.232 0.000 2.085 257 E HA -0.216 4.133 4.350 -0.000 0.000 0.194 257 E C 1.040 177.488 176.600 -0.253 0.000 0.994 257 E CA 0.816 57.029 56.400 -0.311 0.000 0.801 257 E CB -0.161 29.441 29.700 -0.164 0.000 0.743 257 E HN 0.563 nan 8.360 nan 0.000 0.453 262 Q N 0.405 120.084 119.800 -0.203 0.000 2.197 262 Q HA -0.187 4.153 4.340 -0.000 0.000 0.207 262 Q C 0.861 176.607 176.000 -0.423 0.000 0.984 262 Q CA 1.924 57.560 55.803 -0.278 0.000 0.869 262 Q CB -0.012 28.621 28.738 -0.174 0.000 0.906 262 Q HN 0.520 nan 8.270 nan 0.000 0.426 263 H N -1.056 117.880 119.070 -0.224 0.000 2.519 263 H HA 0.122 4.678 4.556 -0.000 0.000 0.289 263 H C -0.647 174.667 175.328 -0.024 0.000 1.040 263 H CA 0.044 56.028 56.048 -0.106 0.000 1.165 263 H CB 0.153 29.877 29.762 -0.063 0.000 1.462 263 H HN 0.246 nan 8.280 nan 0.000 0.555 264 H N -0.330 118.737 119.070 -0.005 0.000 2.862 264 H HA -0.164 4.392 4.556 0.000 0.000 0.290 264 H C -0.474 174.856 175.328 0.004 0.000 1.211 264 H CA 0.368 56.409 56.048 -0.011 0.000 1.140 264 H CB -1.290 28.468 29.762 -0.007 0.000 1.341 264 H HN 0.505 nan 8.280 nan 0.000 0.392 265 Q N 0.205 120.027 119.800 0.036 0.000 2.290 265 Q HA 0.203 4.543 4.340 -0.000 0.000 0.259 265 Q C -0.030 175.957 176.000 -0.022 0.000 0.941 265 Q CA -0.691 55.121 55.803 0.016 0.000 0.912 265 Q CB 1.304 30.017 28.738 -0.042 0.000 1.244 265 Q HN 0.336 nan 8.270 nan 0.000 0.441 266 Y N 3.431 123.674 120.300 -0.096 0.000 2.650 266 Y HA 0.173 4.723 4.550 0.000 0.000 0.331 266 Y C -0.303 175.458 175.900 -0.232 0.000 1.165 266 Y CA 0.437 58.450 58.100 -0.145 0.000 1.473 266 Y CB 0.266 38.654 38.460 -0.121 0.000 1.224 266 Y HN 0.610 nan 8.280 nan 0.000 0.533 267 I N 6.119 126.376 120.570 -0.523 0.000 2.644 267 I HA 0.320 4.490 4.170 -0.000 0.000 0.291 267 I C -1.615 174.155 176.117 -0.579 0.000 1.180 267 I CA -0.555 60.469 61.300 -0.461 0.000 1.040 267 I CB 1.647 39.444 38.000 -0.338 0.000 1.255 267 I HN 0.609 nan 8.210 nan 0.000 0.422 268 E N 6.720 126.618 120.200 -0.504 0.000 2.151 268 E HA 0.330 4.680 4.350 -0.000 0.000 0.275 268 E C -1.655 174.826 176.600 -0.199 0.000 0.936 268 E CA -0.639 55.523 56.400 -0.397 0.000 0.777 268 E CB 2.294 31.812 29.700 -0.303 0.000 1.108 268 E HN 0.343 nan 8.360 nan 0.000 0.401 269 F N 3.838 123.543 119.950 -0.408 0.000 2.403 269 F HA 0.324 4.851 4.527 -0.000 0.000 0.355 269 F C -1.484 174.118 175.800 -0.329 0.000 1.119 269 F CA -1.636 56.210 58.000 -0.256 0.000 1.007 269 F CB 0.289 39.200 39.000 -0.148 0.000 1.194 269 F HN 0.378 nan 8.300 nan 0.000 0.443 270 Y N 4.462 124.683 120.300 -0.132 0.000 2.535 270 Y HA 0.249 4.799 4.550 -0.000 0.000 0.349 270 Y C 0.124 175.941 175.900 -0.138 0.000 0.992 270 Y CA -0.492 57.488 58.100 -0.200 0.000 1.248 270 Y CB 0.359 38.684 38.460 -0.225 0.000 1.124 270 Y HN 0.419 nan 8.280 nan 0.000 0.520 271 D N 3.247 123.410 120.400 -0.395 0.000 2.392 271 D HA 0.174 4.814 4.640 -0.000 0.000 0.228 271 D C -1.408 174.842 176.300 -0.083 0.000 1.074 271 D CA -0.612 53.117 54.000 -0.452 0.000 0.838 271 D CB 0.337 40.589 40.800 -0.914 0.000 1.067 271 D HN 0.377 nan 8.370 nan 0.000 0.511 272 Y N 4.421 124.711 120.300 -0.017 0.000 2.518 272 Y HA 0.246 4.796 4.550 -0.000 0.000 0.344 272 Y C -1.241 174.596 175.900 -0.105 0.000 0.982 272 Y CA -1.934 56.110 58.100 -0.095 0.000 1.234 272 Y CB 1.581 39.867 38.460 -0.290 0.000 1.114 272 Y HN 0.364 nan 8.280 nan 0.000 0.515 273 P HA -0.160 nan 4.420 nan 0.000 0.217 273 P C -0.037 177.241 177.300 -0.036 0.000 1.148 273 P CA 1.505 64.577 63.100 -0.048 0.000 0.828 273 P CB 0.358 32.017 31.700 -0.070 0.000 0.783 277 H N 1.480 120.711 119.070 0.269 0.000 3.125 277 H HA 0.327 4.883 4.556 -0.000 0.000 0.310 277 H C 0.655 176.159 175.328 0.292 0.000 0.980 277 H CA 2.476 58.686 56.048 0.270 0.000 1.422 277 H CB 0.142 30.035 29.762 0.219 0.000 1.432 277 H HN 1.119 nan 8.280 nan 0.000 0.577 278 D N 2.854 123.046 120.400 -0.346 0.000 2.981 278 D HA -0.278 4.362 4.640 -0.000 0.000 0.223 278 D C 0.921 177.132 176.300 -0.148 0.000 1.151 278 D CA 1.179 54.948 54.000 -0.385 0.000 0.827 278 D CB -1.793 38.705 40.800 -0.503 0.000 1.101 278 D HN 0.562 nan 8.370 nan 0.000 0.426 279 F N -0.981 118.995 119.950 0.044 0.000 2.192 279 F HA 0.056 4.583 4.527 -0.000 0.000 0.301 279 F C -0.981 174.853 175.800 0.057 0.000 1.079 279 F CA 0.789 58.894 58.000 0.176 0.000 1.303 279 F CB -1.843 37.212 39.000 0.090 0.000 1.024 279 F HN 0.109 nan 8.300 nan 0.000 0.494 280 P HA -0.138 nan 4.420 nan 0.000 0.225 280 P C 1.875 178.946 177.300 -0.383 0.000 1.148 280 P CA 1.751 64.497 63.100 -0.591 0.000 0.779 280 P CB -0.442 30.816 31.700 -0.737 0.000 0.780 281 I N -5.706 114.629 120.570 -0.392 0.000 2.614 281 I HA -0.093 4.077 4.170 -0.000 0.000 0.258 281 I C 0.254 176.114 176.117 -0.428 0.000 1.189 281 I CA 0.692 61.723 61.300 -0.448 0.000 1.462 281 I CB -0.785 36.876 38.000 -0.565 0.000 1.092 281 I HN -0.210 nan 8.210 nan 0.000 0.442 282 Y N 2.957 123.193 120.300 -0.106 0.000 2.299 282 Y HA 0.391 4.941 4.550 -0.000 0.000 0.326 282 Y C -2.036 173.715 175.900 -0.249 0.000 1.164 282 Y CA -2.857 55.166 58.100 -0.128 0.000 1.234 282 Y CB 0.117 38.608 38.460 0.052 0.000 1.219 282 Y HN -0.021 nan 8.280 nan 0.000 0.497 283 P HA 0.181 nan 4.420 nan 0.000 0.225 283 P C -0.860 176.460 177.300 0.035 0.000 1.830 283 P CA 0.297 63.289 63.100 -0.179 0.000 1.051 283 P CB -0.480 31.000 31.700 -0.367 0.000 1.929 284 I N -2.015 118.634 120.570 0.132 0.000 3.002 284 I HA 0.526 4.696 4.170 -0.000 0.000 0.310 284 I C 1.232 177.465 176.117 0.194 0.000 1.087 284 I CA -1.562 59.829 61.300 0.152 0.000 1.017 284 I CB 2.021 40.117 38.000 0.161 0.000 1.226 284 I HN -0.264 nan 8.210 nan 0.000 0.443 285 R N 2.062 122.635 120.500 0.121 0.000 2.117 285 R HA -0.184 4.156 4.340 -0.000 0.000 0.243 285 R C 1.671 178.088 176.300 0.196 0.000 1.143 285 R CA 1.740 57.909 56.100 0.114 0.000 0.968 285 R CB -0.857 29.482 30.300 0.066 0.000 0.863 285 R HN 0.739 nan 8.270 nan 0.000 0.444 286 Q N 0.239 120.156 119.800 0.195 0.000 2.170 286 Q HA -0.022 4.318 4.340 -0.000 0.000 0.203 286 Q C 2.169 178.342 176.000 0.289 0.000 0.976 286 Q CA 1.613 57.562 55.803 0.243 0.000 0.858 286 Q CB -0.092 28.706 28.738 0.101 0.000 0.907 286 Q HN 0.227 nan 8.270 nan 0.000 0.433 287 S N -0.317 115.533 115.700 0.249 0.000 2.368 287 S HA -0.136 4.334 4.470 -0.000 0.000 0.224 287 S C 1.617 176.169 174.600 -0.081 0.000 1.029 287 S CA 0.921 59.148 58.200 0.044 0.000 0.988 287 S CB -0.324 62.851 63.200 -0.043 0.000 0.838 287 S HN 0.477 nan 8.310 nan 0.000 0.462 288 H N 1.054 120.114 119.070 -0.018 0.000 2.387 288 H HA -0.005 4.551 4.556 -0.000 0.000 0.299 288 H C 2.334 177.665 175.328 0.005 0.000 1.090 288 H CA 1.353 57.379 56.048 -0.037 0.000 1.332 288 H CB -0.092 29.653 29.762 -0.028 0.000 1.386 288 H HN 0.339 nan 8.280 nan 0.000 0.516 289 K N 0.961 121.482 120.400 0.200 0.000 2.032 289 K HA -0.121 4.199 4.320 -0.000 0.000 0.209 289 K C 2.403 179.122 176.600 0.198 0.000 1.048 289 K CA 1.153 57.571 56.287 0.218 0.000 0.927 289 K CB -0.028 32.663 32.500 0.320 0.000 0.712 289 K HN 0.163 nan 8.250 nan 0.000 0.441 290 A N 1.190 124.107 122.820 0.162 0.000 1.902 290 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 290 A C 2.076 179.484 177.584 -0.294 0.000 1.181 290 A CA 1.447 53.477 52.037 -0.011 0.000 0.623 290 A CB -0.537 18.316 19.000 -0.245 0.000 0.818 290 A HN 0.350 nan 8.150 nan 0.000 0.443 291 I N -0.452 119.950 120.570 -0.280 0.000 2.179 291 I HA -0.282 3.888 4.170 -0.000 0.000 0.242 291 I C 2.520 178.521 176.117 -0.193 0.000 1.088 291 I CA 1.925 63.038 61.300 -0.311 0.000 1.357 291 I CB -0.219 37.580 38.000 -0.335 0.000 1.051 291 I HN 0.393 nan 8.210 nan 0.000 0.409 292 K N 0.928 121.277 120.400 -0.084 0.000 2.063 292 K HA -0.256 4.064 4.320 -0.000 0.000 0.208 292 K C 2.128 178.729 176.600 0.002 0.000 1.048 292 K CA 1.645 57.920 56.287 -0.021 0.000 0.928 292 K CB -0.056 32.467 32.500 0.038 0.000 0.713 292 K HN 0.351 nan 8.250 nan 0.000 0.442 293 Q N 0.276 120.091 119.800 0.024 0.000 2.124 293 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 293 Q C 2.126 178.164 176.000 0.064 0.000 0.977 293 Q CA 1.556 57.386 55.803 0.045 0.000 0.850 293 Q CB -0.073 28.647 28.738 -0.030 0.000 0.901 293 Q HN 0.395 nan 8.270 nan 0.000 0.429 294 I N 0.496 121.041 120.570 -0.042 0.000 2.179 294 I HA -0.286 3.884 4.170 -0.000 0.000 0.242 294 I C 2.403 178.419 176.117 -0.169 0.000 1.088 294 I CA 1.019 62.248 61.300 -0.118 0.000 1.357 294 I CB -0.398 37.346 38.000 -0.426 0.000 1.051 294 I HN 0.175 nan 8.210 nan 0.000 0.409 295 A N 0.589 123.317 122.820 -0.153 0.000 1.902 295 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 295 A C 2.377 179.942 177.584 -0.031 0.000 1.181 295 A CA 1.911 53.879 52.037 -0.115 0.000 0.623 295 A CB -0.521 18.429 19.000 -0.083 0.000 0.818 295 A HN 0.381 nan 8.150 nan 0.000 0.443 296 K N 0.165 120.577 120.400 0.020 0.000 2.288 296 K HA -0.090 4.230 4.320 -0.000 0.000 0.201 296 K C 1.897 178.556 176.600 0.098 0.000 1.048 296 K CA 1.565 57.895 56.287 0.071 0.000 0.956 296 K CB -0.083 32.479 32.500 0.103 0.000 0.746 296 K HN 0.615 nan 8.250 nan 0.000 0.461 297 S N -0.155 115.604 115.700 0.099 0.000 2.492 297 S HA 0.018 4.488 4.470 -0.000 0.000 0.218 297 S C 1.847 176.450 174.600 0.005 0.000 1.016 297 S CA -0.185 58.082 58.200 0.112 0.000 0.916 297 S CB -0.177 63.136 63.200 0.189 0.000 0.791 297 S HN 0.336 nan 8.310 nan 0.000 0.513 298 I N 1.895 122.441 120.570 -0.041 0.000 2.493 298 I HA -0.123 4.047 4.170 -0.000 0.000 0.254 298 I C 0.725 176.865 176.117 0.037 0.000 1.160 298 I CA 1.429 62.671 61.300 -0.097 0.000 1.445 298 I CB 0.023 37.765 38.000 -0.431 0.000 1.086 298 I HN 0.148 nan 8.210 nan 0.000 0.433 299 D N 0.794 121.242 120.400 0.080 0.000 2.339 299 D HA -0.004 4.636 4.640 -0.000 0.000 0.217 299 D C 0.492 176.853 176.300 0.101 0.000 1.050 299 D CA 0.109 54.188 54.000 0.131 0.000 0.856 299 D CB -0.059 40.822 40.800 0.135 0.000 0.922 299 D HN 0.421 nan 8.370 nan 0.000 0.518 300 E N 1.684 121.941 120.200 0.095 0.000 2.480 300 E HA -0.088 4.262 4.350 -0.000 0.000 0.258 300 E C -0.281 176.365 176.600 0.076 0.000 0.984 300 E CA -0.223 56.234 56.400 0.094 0.000 0.930 300 E CB 0.480 30.257 29.700 0.130 0.000 0.936 300 E HN -0.091 nan 8.360 nan 0.000 0.466 301 D N 3.363 123.797 120.400 0.056 0.000 2.450 301 D HA -0.014 4.626 4.640 -0.000 0.000 0.247 301 D C -0.878 175.431 176.300 0.014 0.000 1.162 301 D CA -0.141 53.882 54.000 0.038 0.000 0.879 301 D CB 0.728 41.547 40.800 0.031 0.000 1.163 301 D HN 0.058 nan 8.370 nan 0.000 0.472 302 V N 4.729 124.651 119.914 0.012 0.000 2.488 302 V HA 0.158 4.278 4.120 -0.000 0.000 0.277 302 V C 1.080 177.158 176.094 -0.026 0.000 1.046 302 V CA -0.270 62.018 62.300 -0.021 0.000 0.986 302 V CB 1.152 32.983 31.823 0.012 0.000 0.989 302 V HN 0.659 nan 8.190 nan 0.000 0.475 303 T N 0.000 114.519 114.554 -0.059 0.000 3.816 303 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 303 T CA 0.000 62.083 62.100 -0.029 0.000 1.349 303 T CB 0.000 68.850 68.868 -0.030 0.000 0.612 303 T HN 0.000 nan 8.240 nan 0.000 0.658