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 3mqy_1_B DATA FIRST_RESID 2 DATA SEQUENCE PFTYSIEATR NLATTERCIQ DIRNAPVRNR STQFQLAQQN MLAYTFGEVI DATA SEQUENCE PGFASAGING MDYRDVIGRP VENAVTEGTH FFRDDFRVDS NAKAKVAGDI DATA SEQUENCE FEIVSSAVMW NCAARWNSLM VGEGWRSQPR YSRPTLSPSP RRQVAVLNLP DATA SEQUENCE RSFDWVSLLV PESQEVIEEF RAGLRKDGLG LPTSTPDLAV VVLPEEFQND DATA SEQUENCE EMWREEIAGL TRPNQILLSG AYQRLQGRVQ PGEISLAVAF KRSLRSDRLY DATA SEQUENCE QPLYEANVMQ LLLEGKLGAP KVEFEVHTLA PEGTNAFVTY EAASLYGLAE DATA SEQUENCE GRSAVHRAIR ELYVPPTAAD LARRFFAFLN ERMELVNG 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.116 177.300 -0.307 0.000 1.155 2 P CA 0.000 62.792 63.100 -0.513 0.000 0.800 2 P CB 0.000 31.526 31.700 -0.290 0.000 0.726 3 F N 0.978 120.788 119.950 -0.234 0.000 2.075 3 F HA 0.003 4.534 4.527 0.005 0.000 0.297 3 F C 0.831 176.585 175.800 -0.077 0.000 1.113 3 F CA 1.755 59.648 58.000 -0.178 0.000 1.218 3 F CB -0.360 38.581 39.000 -0.099 0.000 0.984 3 F HN 0.224 nan 8.300 nan 0.000 0.472 4 T N 1.498 116.026 114.554 -0.043 0.000 2.794 4 T HA 0.054 4.408 4.350 0.006 0.000 0.296 4 T C -0.807 173.881 174.700 -0.021 0.000 0.949 4 T CA -0.225 61.840 62.100 -0.059 0.000 1.101 4 T CB -0.017 68.873 68.868 0.037 0.000 0.905 4 T HN 0.153 nan 8.240 nan 0.000 0.516 5 Y N 2.946 123.190 120.300 -0.094 0.000 2.788 5 Y HA 0.165 4.719 4.550 0.007 0.000 0.341 5 Y C 0.692 176.585 175.900 -0.012 0.000 1.258 5 Y CA 0.683 58.788 58.100 0.008 0.000 1.503 5 Y CB 0.427 38.871 38.460 -0.027 0.000 1.325 5 Y HN 0.581 nan 8.280 nan 0.000 0.614 6 S N 6.300 121.683 115.700 -0.528 0.000 2.736 6 S HA 0.352 4.826 4.470 0.006 0.000 0.285 6 S C 0.618 174.881 174.600 -0.563 0.000 1.163 6 S CA -0.797 57.179 58.200 -0.373 0.000 1.025 6 S CB 0.240 63.286 63.200 -0.257 0.000 1.030 6 S HN 0.812 nan 8.310 nan 0.000 0.486 7 I N 3.551 123.934 120.570 -0.312 0.000 2.151 7 I HA -0.203 3.970 4.170 0.006 0.000 0.243 7 I C 2.601 178.586 176.117 -0.221 0.000 1.080 7 I CA 1.889 63.041 61.300 -0.247 0.000 1.339 7 I CB -0.124 37.825 38.000 -0.085 0.000 1.039 7 I HN 0.817 nan 8.210 nan 0.000 0.409 8 E N 1.159 121.271 120.200 -0.147 0.000 2.051 8 E HA -0.251 4.102 4.350 0.006 0.000 0.192 8 E C 2.234 178.774 176.600 -0.099 0.000 0.991 8 E CA 1.391 57.731 56.400 -0.101 0.000 0.799 8 E CB -0.091 29.566 29.700 -0.073 0.000 0.748 8 E HN 0.484 nan 8.360 nan 0.000 0.449 9 A N 0.099 122.842 122.820 -0.129 0.000 2.019 9 A HA -0.141 4.183 4.320 0.006 0.000 0.219 9 A C 2.324 179.914 177.584 0.009 0.000 1.164 9 A CA 1.865 53.847 52.037 -0.092 0.000 0.644 9 A CB -0.720 18.165 19.000 -0.192 0.000 0.805 9 A HN 0.340 nan 8.150 nan 0.000 0.449 10 T N -0.938 113.589 114.554 -0.045 0.000 2.812 10 T HA -0.064 4.290 4.350 0.006 0.000 0.264 10 T C 2.088 176.794 174.700 0.010 0.000 1.042 10 T CA 1.035 63.112 62.100 -0.037 0.000 1.140 10 T CB -0.190 68.514 68.868 -0.274 0.000 0.870 10 T HN 0.441 nan 8.240 nan 0.000 0.445 11 R N 1.177 121.653 120.500 -0.041 0.000 2.103 11 R HA -0.083 4.261 4.340 0.006 0.000 0.242 11 R C 2.032 178.360 176.300 0.047 0.000 1.142 11 R CA 1.399 57.518 56.100 0.031 0.000 0.960 11 R CB -0.319 29.978 30.300 -0.003 0.000 0.858 11 R HN 0.280 nan 8.270 nan 0.000 0.439 12 N N 0.414 119.126 118.700 0.019 0.000 2.519 12 N HA -0.048 4.695 4.740 0.006 0.000 0.186 12 N C 0.191 175.721 175.510 0.034 0.000 1.062 12 N CA 0.516 53.579 53.050 0.020 0.000 0.910 12 N CB -0.079 38.408 38.487 0.001 0.000 0.958 12 N HN 0.132 nan 8.380 nan 0.000 0.445 13 L N 0.697 121.953 121.223 0.056 0.000 2.456 13 L HA 0.191 4.534 4.340 0.006 0.000 0.272 13 L C 0.782 177.673 176.870 0.034 0.000 1.189 13 L CA -0.648 54.225 54.840 0.055 0.000 0.846 13 L CB 0.423 42.524 42.059 0.071 0.000 1.111 13 L HN 0.036 nan 8.230 nan 0.000 0.475 14 A N 1.556 124.389 122.820 0.021 0.000 2.332 14 A HA 0.286 4.610 4.320 0.006 0.000 0.258 14 A C 1.346 178.924 177.584 -0.009 0.000 1.087 14 A CA 0.134 52.175 52.037 0.006 0.000 0.802 14 A CB 0.450 19.454 19.000 0.006 0.000 1.042 14 A HN 0.919 nan 8.150 nan 0.000 0.489 15 T N -1.395 113.143 114.554 -0.027 0.000 2.759 15 T HA -0.220 4.133 4.350 0.006 0.000 0.269 15 T C 1.489 176.172 174.700 -0.029 0.000 1.042 15 T CA 2.250 64.318 62.100 -0.053 0.000 1.140 15 T CB -1.202 67.633 68.868 -0.056 0.000 0.864 15 T HN 1.068 nan 8.240 nan 0.000 0.455 16 T N -0.235 114.313 114.554 -0.010 0.000 3.072 16 T HA 0.097 4.450 4.350 0.006 0.000 0.266 16 T C 1.446 176.152 174.700 0.010 0.000 1.127 16 T CA 0.781 62.882 62.100 0.001 0.000 1.107 16 T CB -0.352 68.517 68.868 0.003 0.000 0.910 16 T HN 0.635 nan 8.240 nan 0.000 0.513 17 E N 0.184 120.391 120.200 0.012 0.000 2.481 17 E HA 0.200 4.553 4.350 0.006 0.000 0.198 17 E C 0.550 177.165 176.600 0.025 0.000 1.027 17 E CA -0.388 56.028 56.400 0.027 0.000 0.900 17 E CB 0.381 30.103 29.700 0.037 0.000 0.993 17 E HN 0.433 nan 8.360 nan 0.000 0.482 18 R N 0.261 120.765 120.500 0.006 0.000 2.543 18 R HA 0.106 4.450 4.340 0.006 0.000 0.277 18 R C 0.719 177.022 176.300 0.006 0.000 1.074 18 R CA -0.401 55.696 56.100 -0.006 0.000 1.076 18 R CB 0.642 30.918 30.300 -0.040 0.000 0.993 18 R HN 0.194 nan 8.270 nan 0.000 0.459 19 C N 2.385 121.669 119.300 -0.027 0.000 2.425 19 C HA 0.000 4.464 4.460 0.006 0.000 0.277 19 C C 1.065 176.091 174.990 0.059 0.000 1.280 19 C CA 0.148 59.158 59.018 -0.013 0.000 1.744 19 C CB -0.350 27.328 27.740 -0.104 0.000 1.989 19 C HN 0.519 nan 8.230 nan 0.000 0.491 20 I N 1.860 122.494 120.570 0.106 0.000 2.331 20 I HA 0.294 4.467 4.170 0.006 0.000 0.292 20 I C -0.249 176.005 176.117 0.229 0.000 0.998 20 I CA -0.201 61.231 61.300 0.220 0.000 1.267 20 I CB 0.438 38.624 38.000 0.310 0.000 1.386 20 I HN 0.281 nan 8.210 nan 0.000 0.476 21 Q N 4.119 124.041 119.800 0.203 0.000 2.372 21 Q HA 0.202 4.546 4.340 0.006 0.000 0.259 21 Q C -0.609 175.469 176.000 0.131 0.000 0.993 21 Q CA -0.652 55.235 55.803 0.139 0.000 0.854 21 Q CB 1.907 30.689 28.738 0.074 0.000 1.231 21 Q HN 0.440 nan 8.270 nan 0.000 0.462 22 D N 3.234 123.701 120.400 0.112 0.000 2.382 22 D HA 0.032 4.676 4.640 0.006 0.000 0.259 22 D C 0.640 176.822 176.300 -0.196 0.000 1.224 22 D CA -0.039 53.876 54.000 -0.142 0.000 0.894 22 D CB 0.458 41.199 40.800 -0.100 0.000 1.127 22 D HN 0.653 nan 8.370 nan 0.000 0.487 23 I N 0.918 121.303 120.570 -0.307 0.000 3.856 23 I HA 0.264 4.437 4.170 0.006 0.000 0.330 23 I C 1.426 177.386 176.117 -0.261 0.000 1.546 23 I CA -0.727 60.445 61.300 -0.214 0.000 1.132 23 I CB 0.298 38.217 38.000 -0.134 0.000 1.157 23 I HN 0.092 nan 8.210 nan 0.000 0.440 24 R N 1.725 121.994 120.500 -0.385 0.000 2.119 24 R HA -0.151 4.192 4.340 0.006 0.000 0.246 24 R C 0.551 176.745 176.300 -0.176 0.000 1.146 24 R CA 2.330 58.243 56.100 -0.312 0.000 0.962 24 R CB -0.363 29.725 30.300 -0.353 0.000 0.863 24 R HN 0.518 nan 8.270 nan 0.000 0.442 25 N N -1.220 117.398 118.700 -0.136 0.000 2.380 25 N HA 0.203 4.946 4.740 0.006 0.000 0.255 25 N C -1.079 174.388 175.510 -0.072 0.000 1.158 25 N CA -0.022 52.976 53.050 -0.086 0.000 0.878 25 N CB 1.886 40.336 38.487 -0.061 0.000 1.138 25 N HN 0.122 nan 8.380 nan 0.000 0.509 26 A N 0.785 123.554 122.820 -0.085 0.000 3.415 26 A HA 0.293 4.617 4.320 0.006 0.000 0.244 26 A C -2.462 175.081 177.584 -0.068 0.000 0.988 26 A CA -0.889 51.110 52.037 -0.063 0.000 0.991 26 A CB 0.162 19.131 19.000 -0.052 0.000 1.240 26 A HN -0.004 nan 8.150 nan 0.000 0.541 27 P HA 0.233 nan 4.420 nan 0.000 0.271 27 P C -0.095 177.174 177.300 -0.052 0.000 1.238 27 P CA 0.149 63.206 63.100 -0.072 0.000 0.794 27 P CB 0.825 32.486 31.700 -0.067 0.000 0.959 28 V N 0.323 120.209 119.914 -0.047 0.000 2.439 28 V HA 0.449 4.573 4.120 0.006 0.000 0.282 28 V C 1.256 177.334 176.094 -0.028 0.000 1.039 28 V CA -0.576 61.705 62.300 -0.032 0.000 0.913 28 V CB 0.548 32.356 31.823 -0.026 0.000 0.983 28 V HN 0.785 nan 8.190 nan 0.000 0.460 29 R N 3.324 123.811 120.500 -0.022 0.000 2.486 29 R HA 0.076 4.419 4.340 0.006 0.000 0.303 29 R C 0.820 177.109 176.300 -0.017 0.000 0.958 29 R CA 0.703 56.791 56.100 -0.019 0.000 1.077 29 R CB -1.314 28.977 30.300 -0.014 0.000 0.921 29 R HN 0.959 nan 8.270 nan 0.000 0.406 30 N N -0.164 118.524 118.700 -0.019 0.000 2.829 30 N HA -0.153 4.590 4.740 0.006 0.000 0.250 30 N C -0.982 174.518 175.510 -0.018 0.000 1.090 30 N CA 1.686 54.726 53.050 -0.017 0.000 0.781 30 N CB -0.863 37.616 38.487 -0.012 0.000 1.124 30 N HN 0.868 nan 8.380 nan 0.000 0.559 31 R N -0.661 119.825 120.500 -0.023 0.000 2.686 31 R HA 0.450 4.794 4.340 0.006 0.000 0.286 31 R C 1.010 177.289 176.300 -0.034 0.000 0.969 31 R CA -0.178 55.907 56.100 -0.025 0.000 0.898 31 R CB 1.177 31.463 30.300 -0.023 0.000 1.183 31 R HN 0.160 nan 8.270 nan 0.000 0.456 32 S N -0.393 115.286 115.700 -0.034 0.000 2.593 32 S HA -0.020 4.454 4.470 0.006 0.000 0.217 32 S C 0.431 174.998 174.600 -0.056 0.000 0.966 32 S CA -0.331 57.843 58.200 -0.043 0.000 0.914 32 S CB -0.106 63.073 63.200 -0.035 0.000 0.776 32 S HN 0.571 nan 8.310 nan 0.000 0.523 33 T N 3.213 117.736 114.554 -0.051 0.000 2.849 33 T HA -0.000 4.353 4.350 0.006 0.000 0.289 33 T C 0.850 175.481 174.700 -0.114 0.000 1.010 33 T CA 0.358 62.424 62.100 -0.057 0.000 1.161 33 T CB 0.495 69.339 68.868 -0.040 0.000 0.989 33 T HN 0.498 nan 8.240 nan 0.000 0.523 34 Q N 0.894 120.610 119.800 -0.141 0.000 2.396 34 Q HA 0.211 4.554 4.340 0.006 0.000 0.220 34 Q C -0.401 175.195 176.000 -0.673 0.000 0.900 34 Q CA 0.606 56.175 55.803 -0.389 0.000 0.925 34 Q CB 0.578 29.076 28.738 -0.400 0.000 1.065 34 Q HN 0.633 nan 8.270 nan 0.000 0.535 35 F N 0.813 120.700 119.950 -0.106 0.000 2.539 35 F HA 0.355 4.883 4.527 0.002 0.000 0.318 35 F C -0.251 175.544 175.800 -0.009 0.000 1.135 35 F CA -0.908 57.054 58.000 -0.063 0.000 0.915 35 F CB 1.779 40.768 39.000 -0.017 0.000 1.176 35 F HN -0.237 nan 8.300 nan 0.000 0.440 36 Q N 3.166 123.062 119.800 0.160 0.000 2.222 36 Q HA 0.563 4.907 4.340 0.006 0.000 0.252 36 Q C -0.970 175.119 176.000 0.148 0.000 0.926 36 Q CA -0.892 54.980 55.803 0.115 0.000 0.899 36 Q CB 2.431 31.208 28.738 0.064 0.000 1.250 36 Q HN 0.590 nan 8.270 nan 0.000 0.441 37 L N 1.810 123.105 121.223 0.119 0.000 2.261 37 L HA 0.367 4.711 4.340 0.006 0.000 0.289 37 L C -0.018 176.902 176.870 0.083 0.000 1.059 37 L CA -0.565 54.344 54.840 0.115 0.000 0.816 37 L CB 0.887 43.007 42.059 0.102 0.000 1.191 37 L HN 0.640 nan 8.230 nan 0.000 0.431 38 A N 3.951 126.817 122.820 0.078 0.000 2.807 38 A HA 0.139 4.462 4.320 0.006 0.000 0.307 38 A C 1.333 178.951 177.584 0.057 0.000 1.532 38 A CA -0.416 51.657 52.037 0.060 0.000 1.215 38 A CB 0.153 19.186 19.000 0.054 0.000 1.127 38 A HN 0.917 nan 8.150 nan 0.000 0.543 39 Q N 1.836 121.671 119.800 0.057 0.000 2.096 39 Q HA -0.322 4.022 4.340 0.006 0.000 0.208 39 Q C 1.429 177.468 176.000 0.066 0.000 0.993 39 Q CA 2.490 58.330 55.803 0.062 0.000 0.862 39 Q CB -0.176 28.595 28.738 0.055 0.000 0.915 39 Q HN 0.843 nan 8.270 nan 0.000 0.416 40 Q N -0.210 119.622 119.800 0.054 0.000 2.123 40 Q HA -0.096 4.248 4.340 0.006 0.000 0.199 40 Q C 1.938 177.975 176.000 0.063 0.000 0.966 40 Q CA 1.240 57.074 55.803 0.051 0.000 0.845 40 Q CB 0.067 28.825 28.738 0.034 0.000 0.907 40 Q HN 0.485 nan 8.270 nan 0.000 0.439 41 N N 0.354 119.090 118.700 0.059 0.000 2.166 41 N HA -0.126 4.617 4.740 0.006 0.000 0.186 41 N C 1.566 177.130 175.510 0.091 0.000 1.019 41 N CA 1.292 54.382 53.050 0.066 0.000 0.856 41 N CB -0.089 38.426 38.487 0.046 0.000 0.993 41 N HN 0.255 nan 8.380 nan 0.000 0.426 42 M N -0.018 119.630 119.600 0.081 0.000 2.132 42 M HA -0.025 4.458 4.480 0.006 0.000 0.263 42 M C 1.898 178.285 176.300 0.144 0.000 1.065 42 M CA 1.041 56.394 55.300 0.089 0.000 1.122 42 M CB -0.170 32.473 32.600 0.071 0.000 1.365 42 M HN 0.053 nan 8.290 nan 0.000 0.411 43 L N -0.400 120.920 121.223 0.161 0.000 2.046 43 L HA -0.175 4.169 4.340 0.006 0.000 0.208 43 L C 2.806 179.800 176.870 0.208 0.000 1.077 43 L CA 1.213 56.194 54.840 0.235 0.000 0.747 43 L CB -0.899 41.272 42.059 0.186 0.000 0.896 43 L HN 0.302 nan 8.230 nan 0.000 0.432 44 A N -0.765 122.142 122.820 0.146 0.000 1.902 44 A HA -0.286 4.037 4.320 0.006 0.000 0.217 44 A C 2.185 179.844 177.584 0.125 0.000 1.181 44 A CA 1.699 53.806 52.037 0.117 0.000 0.623 44 A CB -0.849 18.203 19.000 0.087 0.000 0.818 44 A HN 0.487 nan 8.150 nan 0.000 0.443 45 Y N 0.771 121.072 120.300 0.002 0.000 2.153 45 Y HA -0.143 4.411 4.550 0.006 0.000 0.289 45 Y C 2.691 178.544 175.900 -0.078 0.000 1.127 45 Y CA 2.374 60.452 58.100 -0.036 0.000 1.131 45 Y CB -0.374 38.061 38.460 -0.041 0.000 0.995 45 Y HN 0.293 nan 8.280 nan 0.000 0.505 46 T N -0.048 114.564 114.554 0.095 0.000 2.812 46 T HA -0.091 4.262 4.350 0.006 0.000 0.264 46 T C 0.745 175.213 174.700 -0.387 0.000 1.042 46 T CA 1.402 63.372 62.100 -0.217 0.000 1.140 46 T CB -0.337 68.297 68.868 -0.391 0.000 0.870 46 T HN 0.218 nan 8.240 nan 0.000 0.445 47 F N 0.771 120.815 119.950 0.156 0.000 2.647 47 F HA 0.443 4.972 4.527 0.003 0.000 0.300 47 F C 2.030 177.862 175.800 0.054 0.000 1.106 47 F CA -1.219 56.853 58.000 0.121 0.000 1.313 47 F CB -0.612 38.456 39.000 0.113 0.000 1.007 47 F HN 0.124 nan 8.300 nan 0.000 0.536 48 G N 0.944 109.815 108.800 0.118 0.000 2.503 48 G HA2 -0.256 3.708 3.960 0.006 0.000 0.221 48 G HA3 -0.256 3.708 3.960 0.006 0.000 0.221 48 G C 1.234 176.164 174.900 0.049 0.000 1.131 48 G CA 1.420 46.555 45.100 0.058 0.000 0.756 48 G HN 0.531 nan 8.290 nan 0.000 0.572 49 E N -1.135 119.098 120.200 0.055 0.000 2.876 49 E HA 0.362 4.715 4.350 0.006 0.000 0.208 49 E C -0.800 175.849 176.600 0.082 0.000 0.981 49 E CA -0.239 56.190 56.400 0.049 0.000 1.174 49 E CB 0.724 30.433 29.700 0.016 0.000 1.047 49 E HN 0.125 nan 8.360 nan 0.000 0.477 50 V N 2.708 122.711 119.914 0.147 0.000 2.443 50 V HA 0.285 4.408 4.120 0.006 0.000 0.293 50 V C -0.628 175.603 176.094 0.228 0.000 1.021 50 V CA -0.759 61.650 62.300 0.182 0.000 0.848 50 V CB 1.682 33.617 31.823 0.187 0.000 0.998 50 V HN 0.287 nan 8.190 nan 0.000 0.424 51 I N 7.409 128.070 120.570 0.152 0.000 2.297 51 I HA 0.368 4.541 4.170 0.006 0.000 0.291 51 I C -2.291 173.934 176.117 0.180 0.000 1.033 51 I CA -2.708 58.666 61.300 0.123 0.000 1.253 51 I CB 1.406 39.468 38.000 0.103 0.000 1.396 51 I HN 0.347 nan 8.210 nan 0.000 0.476 52 P HA 0.164 nan 4.420 nan 0.000 0.266 52 P C 0.993 178.398 177.300 0.175 0.000 1.195 52 P CA 0.654 63.828 63.100 0.125 0.000 0.768 52 P CB 0.728 32.517 31.700 0.149 0.000 0.838 53 G N 1.472 110.333 108.800 0.102 0.000 2.268 53 G HA2 -0.305 3.659 3.960 0.006 0.000 0.240 53 G HA3 -0.305 3.659 3.960 0.006 0.000 0.240 53 G C 0.417 175.191 174.900 -0.211 0.000 1.010 53 G CA -0.124 44.980 45.100 0.007 0.000 0.618 53 G HN 0.471 nan 8.290 nan 0.000 0.516 54 F N 1.715 121.750 119.950 0.142 0.000 2.735 54 F HA 0.746 5.276 4.527 0.005 0.000 0.308 54 F C 1.360 177.209 175.800 0.081 0.000 1.112 54 F CA 0.295 58.377 58.000 0.136 0.000 1.235 54 F CB 0.688 39.755 39.000 0.112 0.000 1.027 54 F HN 0.489 nan 8.300 nan 0.000 0.528 55 A N -0.085 122.828 122.820 0.154 0.000 3.791 55 A HA 0.678 5.001 4.320 0.006 0.000 0.159 55 A C 0.456 178.060 177.584 0.034 0.000 1.359 55 A CA 0.005 52.094 52.037 0.086 0.000 0.899 55 A CB -0.389 18.641 19.000 0.049 0.000 1.642 55 A HN 0.107 nan 8.150 nan 0.000 0.612 56 S N -0.854 114.849 115.700 0.006 0.000 2.593 56 S HA 0.421 4.895 4.470 0.006 0.000 0.269 56 S C 1.144 175.735 174.600 -0.015 0.000 1.334 56 S CA 0.091 58.288 58.200 -0.005 0.000 1.015 56 S CB 1.053 64.249 63.200 -0.006 0.000 0.912 56 S HN 1.702 nan 8.310 nan 0.000 0.541 57 A N 2.872 125.681 122.820 -0.018 0.000 1.908 57 A HA 0.073 4.396 4.320 0.006 0.000 0.218 57 A C 2.218 179.796 177.584 -0.010 0.000 1.181 57 A CA 1.870 53.892 52.037 -0.024 0.000 0.627 57 A CB -1.839 17.147 19.000 -0.024 0.000 0.818 57 A HN 1.196 nan 8.150 nan 0.000 0.445 58 G N -0.200 108.600 108.800 -0.000 0.000 2.418 58 G HA2 -0.167 3.797 3.960 0.006 0.000 0.217 58 G HA3 -0.167 3.797 3.960 0.006 0.000 0.217 58 G C 1.522 176.429 174.900 0.012 0.000 1.158 58 G CA 1.126 46.236 45.100 0.016 0.000 0.771 58 G HN 0.488 nan 8.290 nan 0.000 0.545 59 I N 1.040 121.591 120.570 -0.033 0.000 2.252 59 I HA -0.131 4.042 4.170 0.006 0.000 0.245 59 I C 2.405 178.514 176.117 -0.014 0.000 1.102 59 I CA 0.661 61.906 61.300 -0.092 0.000 1.385 59 I CB -0.172 37.676 38.000 -0.254 0.000 1.064 59 I HN 0.056 nan 8.210 nan 0.000 0.414 60 N N 1.097 119.795 118.700 -0.003 0.000 2.120 60 N HA -0.118 4.625 4.740 0.006 0.000 0.188 60 N C 1.779 177.309 175.510 0.033 0.000 1.024 60 N CA 1.679 54.740 53.050 0.018 0.000 0.852 60 N CB -0.636 37.846 38.487 -0.008 0.000 1.003 60 N HN 0.401 nan 8.380 nan 0.000 0.424 61 G N 0.661 109.478 108.800 0.028 0.000 2.985 61 G HA2 0.114 4.077 3.960 0.006 0.000 0.209 61 G HA3 0.114 4.077 3.960 0.006 0.000 0.209 61 G C 0.682 175.622 174.900 0.068 0.000 1.165 61 G CA -0.254 44.870 45.100 0.040 0.000 0.776 61 G HN 0.307 nan 8.290 nan 0.000 0.541 62 M N -0.817 118.837 119.600 0.091 0.000 2.255 62 M HA 0.380 4.863 4.480 0.006 0.000 0.336 62 M C -0.353 176.039 176.300 0.154 0.000 1.135 62 M CA -0.710 54.661 55.300 0.119 0.000 1.145 62 M CB 0.982 33.666 32.600 0.140 0.000 1.473 62 M HN -0.166 nan 8.290 nan 0.000 0.462 63 D N 1.905 122.389 120.400 0.140 0.000 2.661 63 D HA -0.167 4.477 4.640 0.006 0.000 0.244 63 D C 0.224 176.657 176.300 0.220 0.000 1.196 63 D CA 0.653 54.743 54.000 0.150 0.000 0.881 63 D CB 0.302 41.167 40.800 0.108 0.000 1.141 63 D HN 0.785 nan 8.370 nan 0.000 0.530 64 Y N 5.299 125.645 120.300 0.077 0.000 2.315 64 Y HA -0.188 4.367 4.550 0.009 0.000 0.288 64 Y C 2.161 178.114 175.900 0.088 0.000 1.154 64 Y CA 1.407 59.564 58.100 0.095 0.000 1.229 64 Y CB 0.056 38.573 38.460 0.094 0.000 0.980 64 Y HN 0.466 nan 8.280 nan 0.000 0.540 65 R N -0.302 120.239 120.500 0.068 0.000 2.120 65 R HA -0.148 4.195 4.340 0.006 0.000 0.234 65 R C 1.605 177.901 176.300 -0.005 0.000 1.123 65 R CA 1.465 57.538 56.100 -0.044 0.000 0.975 65 R CB -0.164 30.122 30.300 -0.023 0.000 0.866 65 R HN 0.335 nan 8.270 nan 0.000 0.446 66 D N -0.316 120.126 120.400 0.070 0.000 2.194 66 D HA -0.076 4.567 4.640 0.006 0.000 0.204 66 D C 1.910 178.319 176.300 0.183 0.000 0.964 66 D CA 0.762 54.824 54.000 0.103 0.000 0.846 66 D CB -0.028 40.850 40.800 0.130 0.000 0.962 66 D HN -0.013 nan 8.370 nan 0.000 0.490 67 V N 1.517 121.582 119.914 0.252 0.000 2.261 67 V HA -0.193 3.930 4.120 0.006 0.000 0.246 67 V C 2.376 178.668 176.094 0.331 0.000 1.047 67 V CA 1.013 63.564 62.300 0.418 0.000 1.015 67 V CB -0.188 31.856 31.823 0.367 0.000 0.642 67 V HN 0.179 nan 8.190 nan 0.000 0.446 68 I N 1.092 121.677 120.570 0.024 0.000 2.493 68 I HA -0.096 4.078 4.170 0.006 0.000 0.254 68 I C 2.417 178.572 176.117 0.063 0.000 1.160 68 I CA 1.777 63.068 61.300 -0.015 0.000 1.445 68 I CB -1.666 36.187 38.000 -0.246 0.000 1.086 68 I HN 0.417 nan 8.210 nan 0.000 0.433 69 G N 0.123 108.946 108.800 0.038 0.000 2.712 69 G HA2 -0.188 3.775 3.960 0.006 0.000 0.212 69 G HA3 -0.188 3.775 3.960 0.006 0.000 0.212 69 G C 1.775 176.684 174.900 0.016 0.000 1.142 69 G CA 0.050 45.163 45.100 0.022 0.000 0.789 69 G HN 0.190 nan 8.290 nan 0.000 0.535 70 R N 1.458 121.975 120.500 0.028 0.000 2.066 70 R HA 0.025 4.368 4.340 0.006 0.000 0.232 70 R C -0.125 176.112 176.300 -0.106 0.000 1.131 70 R CA 1.006 57.032 56.100 -0.122 0.000 0.955 70 R CB -1.290 28.788 30.300 -0.369 0.000 0.851 70 R HN 0.258 nan 8.270 nan 0.000 0.432 71 P HA -0.176 nan 4.420 nan 0.000 0.215 71 P C 1.323 178.627 177.300 0.007 0.000 1.163 71 P CA 1.389 64.494 63.100 0.009 0.000 0.894 71 P CB -0.073 31.696 31.700 0.115 0.000 0.791 72 V N -0.032 119.895 119.914 0.020 0.000 2.343 72 V HA -0.249 3.875 4.120 0.006 0.000 0.247 72 V C 2.532 178.619 176.094 -0.012 0.000 1.051 72 V CA 2.075 64.387 62.300 0.019 0.000 1.036 72 V CB -1.161 30.678 31.823 0.027 0.000 0.654 72 V HN 0.239 nan 8.190 nan 0.000 0.451 73 E N 0.544 120.719 120.200 -0.041 0.000 2.047 73 E HA -0.252 4.101 4.350 0.006 0.000 0.191 73 E C 2.009 178.533 176.600 -0.127 0.000 0.987 73 E CA 1.807 58.160 56.400 -0.078 0.000 0.799 73 E CB -0.266 29.382 29.700 -0.087 0.000 0.752 73 E HN 0.747 nan 8.360 nan 0.000 0.449 74 N N 0.186 118.824 118.700 -0.102 0.000 2.094 74 N HA -0.227 4.516 4.740 0.006 0.000 0.191 74 N C 1.891 177.328 175.510 -0.121 0.000 1.023 74 N CA 1.168 54.182 53.050 -0.059 0.000 0.857 74 N CB -0.215 38.326 38.487 0.090 0.000 1.013 74 N HN 0.231 nan 8.380 nan 0.000 0.426 75 A N 0.583 123.349 122.820 -0.091 0.000 1.968 75 A HA -0.033 4.291 4.320 0.006 0.000 0.217 75 A C 2.366 179.869 177.584 -0.135 0.000 1.169 75 A CA 0.898 52.884 52.037 -0.085 0.000 0.638 75 A CB -0.439 18.557 19.000 -0.005 0.000 0.812 75 A HN 0.102 nan 8.150 nan 0.000 0.446 76 V N -0.214 119.640 119.914 -0.099 0.000 2.427 76 V HA -0.191 3.933 4.120 0.006 0.000 0.248 76 V C 2.715 178.624 176.094 -0.308 0.000 1.051 76 V CA 2.360 64.598 62.300 -0.104 0.000 1.048 76 V CB -1.178 30.690 31.823 0.074 0.000 0.666 76 V HN 0.598 nan 8.190 nan 0.000 0.456 77 T N -0.430 113.916 114.554 -0.347 0.000 2.708 77 T HA -0.258 4.096 4.350 0.006 0.000 0.266 77 T C 1.862 176.274 174.700 -0.480 0.000 1.037 77 T CA 1.828 63.623 62.100 -0.509 0.000 1.146 77 T CB -0.258 68.090 68.868 -0.868 0.000 0.865 77 T HN 0.614 nan 8.240 nan 0.000 0.435 78 E N 0.652 120.638 120.200 -0.357 0.000 2.070 78 E HA -0.164 4.190 4.350 0.006 0.000 0.197 78 E C 2.454 178.913 176.600 -0.234 0.000 1.004 78 E CA 1.366 57.666 56.400 -0.167 0.000 0.805 78 E CB -0.486 29.190 29.700 -0.041 0.000 0.744 78 E HN 0.536 nan 8.360 nan 0.000 0.451 79 G N -0.546 107.929 108.800 -0.541 0.000 2.422 79 G HA2 -0.206 3.758 3.960 0.006 0.000 0.218 79 G HA3 -0.206 3.758 3.960 0.006 0.000 0.218 79 G C 1.563 176.020 174.900 -0.739 0.000 1.140 79 G CA 1.154 45.686 45.100 -0.945 0.000 0.775 79 G HN 0.262 nan 8.290 nan 0.000 0.545 80 T N -0.304 113.888 114.554 -0.604 0.000 2.857 80 T HA -0.072 4.281 4.350 0.006 0.000 0.266 80 T C 1.993 176.586 174.700 -0.178 0.000 1.048 80 T CA 1.077 63.021 62.100 -0.260 0.000 1.139 80 T CB -0.327 68.439 68.868 -0.171 0.000 0.874 80 T HN 0.443 nan 8.240 nan 0.000 0.455 81 H N 0.324 119.187 119.070 -0.344 0.000 2.293 81 H HA -0.068 4.491 4.556 0.005 0.000 0.300 81 H C 1.885 176.933 175.328 -0.466 0.000 1.082 81 H CA 1.626 57.433 56.048 -0.401 0.000 1.308 81 H CB -0.393 29.066 29.762 -0.506 0.000 1.375 81 H HN 0.343 nan 8.280 nan 0.000 0.495 82 F N -0.425 119.339 119.950 -0.310 0.000 2.259 82 F HA -0.042 4.487 4.527 0.004 0.000 0.298 82 F C 1.656 177.000 175.800 -0.761 0.000 1.088 82 F CA 0.891 58.477 58.000 -0.691 0.000 1.358 82 F CB -0.135 38.171 39.000 -1.155 0.000 1.040 82 F HN 0.115 nan 8.300 nan 0.000 0.505 83 F N -1.871 118.125 119.950 0.076 0.000 2.767 83 F HA 0.292 4.823 4.527 0.006 0.000 0.323 83 F C 1.134 176.955 175.800 0.034 0.000 1.091 83 F CA -0.758 57.288 58.000 0.077 0.000 1.192 83 F CB -0.267 38.770 39.000 0.062 0.000 1.056 83 F HN -0.327 nan 8.300 nan 0.000 0.571 84 R N 0.453 121.013 120.500 0.100 0.000 3.750 84 R HA -0.304 4.040 4.340 0.006 0.000 0.495 84 R C 0.604 176.974 176.300 0.116 0.000 0.241 84 R CA 1.552 57.688 56.100 0.060 0.000 1.551 84 R CB -1.456 28.854 30.300 0.016 0.000 0.956 84 R HN 0.057 nan 8.270 nan 0.000 0.584 85 D N 0.733 121.186 120.400 0.087 0.000 2.265 85 D HA -0.078 4.565 4.640 0.006 0.000 0.208 85 D C 1.204 177.564 176.300 0.100 0.000 0.977 85 D CA 1.475 55.523 54.000 0.080 0.000 0.871 85 D CB -0.393 40.440 40.800 0.055 0.000 0.925 85 D HN 0.287 nan 8.370 nan 0.000 0.485 86 D N -0.649 119.842 120.400 0.151 0.000 2.317 86 D HA -0.087 4.557 4.640 0.006 0.000 0.211 86 D C 0.487 176.860 176.300 0.122 0.000 0.966 86 D CA -0.031 54.077 54.000 0.180 0.000 0.876 86 D CB -0.258 40.708 40.800 0.276 0.000 0.927 86 D HN 0.174 nan 8.370 nan 0.000 0.519 87 F N 3.175 123.035 119.950 -0.149 0.000 2.533 87 F HA 0.113 4.647 4.527 0.011 0.000 0.378 87 F C 0.600 176.253 175.800 -0.245 0.000 1.070 87 F CA -0.411 57.296 58.000 -0.489 0.000 1.172 87 F CB 0.066 38.886 39.000 -0.300 0.000 1.085 87 F HN -0.170 nan 8.300 nan 0.000 0.552 88 R N 4.359 124.353 120.500 -0.843 0.000 2.668 88 R HA 0.851 5.195 4.340 0.006 0.000 0.272 88 R C -2.462 173.513 176.300 -0.541 0.000 1.019 88 R CA -1.111 54.603 56.100 -0.645 0.000 0.894 88 R CB 1.828 31.993 30.300 -0.225 0.000 1.228 88 R HN 0.360 nan 8.270 nan 0.000 0.460 89 V N 1.888 121.532 119.914 -0.449 0.000 2.733 89 V HA 0.212 4.336 4.120 0.006 0.000 0.306 89 V C -0.693 175.324 176.094 -0.129 0.000 1.084 89 V CA -0.822 61.342 62.300 -0.227 0.000 0.905 89 V CB 1.987 33.680 31.823 -0.217 0.000 1.010 89 V HN 0.903 nan 8.190 nan 0.000 0.424 90 D N 2.511 122.870 120.400 -0.068 0.000 2.449 90 D HA -0.023 4.620 4.640 0.006 0.000 0.236 90 D C 1.411 177.691 176.300 -0.032 0.000 1.149 90 D CA 0.777 54.750 54.000 -0.044 0.000 0.878 90 D CB 1.605 42.389 40.800 -0.026 0.000 1.198 90 D HN 0.732 nan 8.370 nan 0.000 0.446 91 S N 3.194 118.878 115.700 -0.026 0.000 2.440 91 S HA -0.188 4.285 4.470 0.006 0.000 0.238 91 S C 1.234 175.832 174.600 -0.004 0.000 1.010 91 S CA 0.761 58.952 58.200 -0.015 0.000 0.972 91 S CB -0.031 63.161 63.200 -0.013 0.000 0.774 91 S HN 0.469 nan 8.310 nan 0.000 0.501 92 N N 1.968 120.666 118.700 -0.003 0.000 2.457 92 N HA 0.238 4.981 4.740 0.006 0.000 0.180 92 N C 1.736 177.254 175.510 0.012 0.000 1.050 92 N CA 1.037 54.090 53.050 0.006 0.000 0.906 92 N CB -0.595 37.895 38.487 0.005 0.000 0.968 92 N HN 0.636 nan 8.380 nan 0.000 0.445 93 A N 1.283 124.109 122.820 0.010 0.000 1.898 93 A HA -0.048 4.275 4.320 0.006 0.000 0.214 93 A C 2.066 179.666 177.584 0.027 0.000 1.183 93 A CA 0.998 53.047 52.037 0.020 0.000 0.622 93 A CB -0.191 18.822 19.000 0.022 0.000 0.824 93 A HN 0.156 nan 8.150 nan 0.000 0.444 94 K N 0.006 120.419 120.400 0.021 0.000 2.147 94 K HA -0.065 4.258 4.320 0.006 0.000 0.205 94 K C 2.234 178.848 176.600 0.023 0.000 1.049 94 K CA 1.053 57.354 56.287 0.024 0.000 0.936 94 K CB -0.287 32.223 32.500 0.016 0.000 0.722 94 K HN 0.449 nan 8.250 nan 0.000 0.446 95 A N 2.047 124.879 122.820 0.020 0.000 1.841 95 A HA -0.174 4.149 4.320 0.006 0.000 0.214 95 A C 2.115 179.719 177.584 0.034 0.000 1.195 95 A CA 1.293 53.343 52.037 0.022 0.000 0.611 95 A CB -0.378 18.633 19.000 0.019 0.000 0.835 95 A HN 0.073 nan 8.150 nan 0.000 0.443 96 K N 0.032 120.454 120.400 0.036 0.000 2.020 96 K HA -0.146 4.178 4.320 0.006 0.000 0.212 96 K C 1.938 178.566 176.600 0.048 0.000 1.050 96 K CA 2.093 58.406 56.287 0.042 0.000 0.929 96 K CB -0.559 31.963 32.500 0.037 0.000 0.714 96 K HN 0.254 nan 8.250 nan 0.000 0.443 97 V N 1.091 121.032 119.914 0.046 0.000 2.453 97 V HA -0.177 3.946 4.120 0.006 0.000 0.247 97 V C 2.492 178.621 176.094 0.058 0.000 1.048 97 V CA 1.736 64.068 62.300 0.052 0.000 1.049 97 V CB -0.583 31.273 31.823 0.055 0.000 0.672 97 V HN 0.438 nan 8.190 nan 0.000 0.457 98 A N 0.393 123.243 122.820 0.050 0.000 2.015 98 A HA -0.021 4.302 4.320 0.006 0.000 0.219 98 A C 2.356 179.986 177.584 0.077 0.000 1.163 98 A CA 1.692 53.758 52.037 0.047 0.000 0.646 98 A CB -0.952 18.058 19.000 0.016 0.000 0.806 98 A HN 0.512 nan 8.150 nan 0.000 0.448 99 G N 0.044 108.894 108.800 0.083 0.000 2.414 99 G HA2 -0.214 3.749 3.960 0.006 0.000 0.215 99 G HA3 -0.214 3.749 3.960 0.006 0.000 0.215 99 G C 1.092 176.063 174.900 0.119 0.000 1.188 99 G CA 1.210 46.387 45.100 0.128 0.000 0.783 99 G HN 0.455 nan 8.290 nan 0.000 0.537 100 D N 0.511 120.953 120.400 0.071 0.000 2.117 100 D HA -0.062 4.581 4.640 0.006 0.000 0.197 100 D C 2.461 178.770 176.300 0.016 0.000 0.987 100 D CA 0.423 54.444 54.000 0.035 0.000 0.829 100 D CB -0.190 40.629 40.800 0.032 0.000 0.961 100 D HN 0.366 nan 8.370 nan 0.000 0.460 101 I N 0.131 120.733 120.570 0.053 0.000 2.226 101 I HA -0.259 3.914 4.170 0.006 0.000 0.245 101 I C 2.098 178.233 176.117 0.030 0.000 1.100 101 I CA 0.665 61.999 61.300 0.056 0.000 1.374 101 I CB -0.175 37.890 38.000 0.109 0.000 1.057 101 I HN -0.054 nan 8.210 nan 0.000 0.413 102 F N 1.754 121.621 119.950 -0.139 0.000 2.095 102 F HA -0.256 4.276 4.527 0.008 0.000 0.298 102 F C 2.480 178.036 175.800 -0.405 0.000 1.104 102 F CA 2.119 59.985 58.000 -0.223 0.000 1.232 102 F CB -0.572 38.346 39.000 -0.136 0.000 0.987 102 F HN 0.123 nan 8.300 nan 0.000 0.475 103 E N 0.164 120.080 120.200 -0.472 0.000 2.051 103 E HA -0.203 4.151 4.350 0.006 0.000 0.192 103 E C 2.350 178.597 176.600 -0.589 0.000 0.991 103 E CA 1.853 57.777 56.400 -0.793 0.000 0.799 103 E CB -0.320 29.211 29.700 -0.282 0.000 0.748 103 E HN 0.533 nan 8.360 nan 0.000 0.449 104 I N 0.211 120.601 120.570 -0.300 0.000 2.286 104 I HA -0.199 3.974 4.170 0.006 0.000 0.245 104 I C 2.276 178.253 176.117 -0.233 0.000 1.104 104 I CA 0.449 61.624 61.300 -0.209 0.000 1.397 104 I CB 0.065 37.996 38.000 -0.113 0.000 1.072 104 I HN 0.057 nan 8.210 nan 0.000 0.417 105 V N -0.148 119.615 119.914 -0.252 0.000 2.379 105 V HA -0.203 3.920 4.120 0.006 0.000 0.245 105 V C 2.473 178.452 176.094 -0.192 0.000 1.044 105 V CA 1.885 64.026 62.300 -0.264 0.000 1.036 105 V CB -0.405 31.213 31.823 -0.342 0.000 0.664 105 V HN 0.346 nan 8.190 nan 0.000 0.453 106 S N 0.215 115.741 115.700 -0.290 0.000 2.382 106 S HA -0.178 4.295 4.470 0.006 0.000 0.228 106 S C 2.221 176.713 174.600 -0.181 0.000 1.027 106 S CA 1.685 59.745 58.200 -0.233 0.000 0.991 106 S CB -0.277 62.546 63.200 -0.629 0.000 0.823 106 S HN 0.601 nan 8.310 nan 0.000 0.469 107 S N 1.692 117.227 115.700 -0.275 0.000 2.382 107 S HA -0.009 4.464 4.470 0.006 0.000 0.228 107 S C 2.226 176.826 174.600 0.000 0.000 1.027 107 S CA 0.919 59.064 58.200 -0.092 0.000 0.991 107 S CB -0.426 62.719 63.200 -0.093 0.000 0.823 107 S HN 0.611 nan 8.310 nan 0.000 0.469 108 A N 1.170 123.954 122.820 -0.060 0.000 1.930 108 A HA 0.002 4.326 4.320 0.006 0.000 0.217 108 A C 2.310 179.921 177.584 0.045 0.000 1.175 108 A CA 1.209 53.225 52.037 -0.035 0.000 0.627 108 A CB -0.837 18.087 19.000 -0.127 0.000 0.815 108 A HN 0.327 nan 8.150 nan 0.000 0.443 109 V N 0.105 120.052 119.914 0.055 0.000 2.255 109 V HA -0.367 3.756 4.120 0.006 0.000 0.247 109 V C 2.653 178.855 176.094 0.181 0.000 1.051 109 V CA 2.462 64.861 62.300 0.166 0.000 1.018 109 V CB -0.763 31.149 31.823 0.149 0.000 0.641 109 V HN 0.587 nan 8.190 nan 0.000 0.445 110 M N -1.430 118.238 119.600 0.113 0.000 2.159 110 M HA -0.190 4.293 4.480 0.006 0.000 0.263 110 M C 2.156 178.608 176.300 0.253 0.000 1.063 110 M CA 1.926 57.294 55.300 0.114 0.000 1.110 110 M CB -0.429 32.058 32.600 -0.188 0.000 1.374 110 M HN 0.637 nan 8.290 nan 0.000 0.411 111 W N 2.059 123.373 121.300 0.024 0.000 2.354 111 W HA -0.215 4.448 4.660 0.006 0.000 0.315 111 W C 1.611 178.115 176.519 -0.027 0.000 1.206 111 W CA 1.734 59.098 57.345 0.031 0.000 1.290 111 W CB -0.680 28.770 29.460 -0.018 0.000 1.152 111 W HN 0.268 nan 8.180 nan 0.000 0.489 112 N N 0.278 119.046 118.700 0.114 0.000 2.223 112 N HA -0.149 4.594 4.740 0.006 0.000 0.185 112 N C 1.794 177.179 175.510 -0.208 0.000 1.016 112 N CA 1.901 54.763 53.050 -0.314 0.000 0.863 112 N CB -1.129 36.651 38.487 -1.178 0.000 0.983 112 N HN 0.080 nan 8.380 nan 0.000 0.429 113 C N 0.555 119.902 119.300 0.079 0.000 2.429 113 C HA -0.002 4.462 4.460 0.006 0.000 0.277 113 C C 2.816 177.959 174.990 0.255 0.000 1.262 113 C CA 0.649 59.791 59.018 0.207 0.000 1.733 113 C CB -1.265 26.382 27.740 -0.156 0.000 2.010 113 C HN 0.486 nan 8.230 nan 0.000 0.483 114 A N 0.542 123.447 122.820 0.141 0.000 1.933 114 A HA 0.036 4.360 4.320 0.006 0.000 0.218 114 A C 2.352 180.012 177.584 0.126 0.000 1.175 114 A CA 2.142 54.240 52.037 0.103 0.000 0.628 114 A CB -0.840 18.156 19.000 -0.007 0.000 0.814 114 A HN 0.586 nan 8.150 nan 0.000 0.444 115 A N -0.461 122.358 122.820 -0.002 0.000 1.898 115 A HA -0.125 4.198 4.320 0.006 0.000 0.216 115 A C 2.237 179.875 177.584 0.091 0.000 1.181 115 A CA 1.708 53.746 52.037 0.003 0.000 0.620 115 A CB -0.448 18.517 19.000 -0.059 0.000 0.819 115 A HN 0.542 nan 8.150 nan 0.000 0.442 116 R N -1.286 119.300 120.500 0.144 0.000 2.075 116 R HA -0.166 4.178 4.340 0.006 0.000 0.232 116 R C 2.165 178.607 176.300 0.238 0.000 1.126 116 R CA 1.612 57.773 56.100 0.102 0.000 0.963 116 R CB -0.404 29.932 30.300 0.060 0.000 0.858 116 R HN 0.811 nan 8.270 nan 0.000 0.435 117 W N 1.771 123.235 121.300 0.274 0.000 2.333 117 W HA -0.222 4.442 4.660 0.007 0.000 0.316 117 W C 1.059 177.666 176.519 0.146 0.000 1.215 117 W CA 1.675 59.190 57.345 0.283 0.000 1.278 117 W CB -0.518 29.064 29.460 0.203 0.000 1.154 117 W HN 0.175 nan 8.180 nan 0.000 0.486 118 N N 0.404 119.228 118.700 0.206 0.000 2.120 118 N HA -0.190 4.554 4.740 0.006 0.000 0.188 118 N C 1.999 177.509 175.510 0.001 0.000 1.024 118 N CA 1.975 55.079 53.050 0.090 0.000 0.852 118 N CB -1.121 37.457 38.487 0.150 0.000 1.003 118 N HN 0.112 nan 8.380 nan 0.000 0.424 119 S N 0.641 116.359 115.700 0.031 0.000 2.383 119 S HA -0.104 4.369 4.470 0.006 0.000 0.229 119 S C 1.860 176.451 174.600 -0.015 0.000 1.030 119 S CA 0.749 58.956 58.200 0.012 0.000 1.002 119 S CB -0.309 62.899 63.200 0.014 0.000 0.829 119 S HN 0.250 nan 8.310 nan 0.000 0.467 120 L N 1.379 122.586 121.223 -0.027 0.000 2.017 120 L HA 0.068 4.412 4.340 0.006 0.000 0.208 120 L C 2.345 179.109 176.870 -0.177 0.000 1.073 120 L CA 1.912 56.713 54.840 -0.065 0.000 0.745 120 L CB -0.657 41.364 42.059 -0.062 0.000 0.894 120 L HN 0.306 nan 8.230 nan 0.000 0.432 121 M N -0.452 118.981 119.600 -0.279 0.000 2.213 121 M HA -0.043 4.440 4.480 0.006 0.000 0.263 121 M C 1.864 178.089 176.300 -0.126 0.000 1.062 121 M CA 1.544 56.684 55.300 -0.267 0.000 1.105 121 M CB -1.023 31.402 32.600 -0.292 0.000 1.385 121 M HN 0.382 nan 8.290 nan 0.000 0.417 122 V N -2.710 117.159 119.914 -0.075 0.000 3.499 122 V HA 0.537 4.661 4.120 0.006 0.000 0.308 122 V C 1.064 177.140 176.094 -0.030 0.000 1.319 122 V CA 0.537 62.816 62.300 -0.034 0.000 1.194 122 V CB -0.803 31.018 31.823 -0.003 0.000 1.072 122 V HN 0.636 nan 8.190 nan 0.000 0.426 123 G N 0.770 109.543 108.800 -0.045 0.000 2.159 123 G HA2 -0.218 3.746 3.960 0.006 0.000 0.227 123 G HA3 -0.218 3.746 3.960 0.006 0.000 0.227 123 G C 0.241 175.130 174.900 -0.018 0.000 0.986 123 G CA 0.281 45.362 45.100 -0.033 0.000 0.651 123 G HN 0.632 nan 8.290 nan 0.000 0.523 124 E N 0.504 120.697 120.200 -0.012 0.000 2.437 124 E HA 0.431 4.785 4.350 0.006 0.000 0.189 124 E C 1.559 178.169 176.600 0.016 0.000 1.054 124 E CA 0.154 56.555 56.400 0.002 0.000 0.874 124 E CB 0.390 30.092 29.700 0.004 0.000 1.011 124 E HN 1.451 nan 8.360 nan 0.000 0.474 125 G N 1.989 110.804 108.800 0.025 0.000 2.750 125 G HA2 -0.303 3.660 3.960 0.006 0.000 0.228 125 G HA3 -0.303 3.660 3.960 0.006 0.000 0.228 125 G C -1.112 173.884 174.900 0.160 0.000 1.367 125 G CA -0.294 44.849 45.100 0.071 0.000 0.871 125 G HN 0.342 nan 8.290 nan 0.000 0.560 126 W N 2.143 123.405 121.300 -0.064 0.000 2.296 126 W HA 0.592 5.255 4.660 0.005 0.000 0.316 126 W C 0.472 176.979 176.519 -0.020 0.000 1.022 126 W CA -1.095 56.212 57.345 -0.063 0.000 1.324 126 W CB 0.598 30.007 29.460 -0.084 0.000 1.227 126 W HN 0.669 nan 8.180 nan 0.000 0.409 127 R N 2.187 122.469 120.500 -0.363 0.000 2.583 127 R HA -0.069 4.275 4.340 0.006 0.000 0.274 127 R C 1.385 177.434 176.300 -0.418 0.000 0.998 127 R CA 1.043 56.958 56.100 -0.310 0.000 1.081 127 R CB 0.657 30.805 30.300 -0.254 0.000 0.940 127 R HN 0.520 nan 8.270 nan 0.000 0.413 128 S N 0.945 116.540 115.700 -0.175 0.000 2.559 128 S HA 0.112 4.585 4.470 0.006 0.000 0.226 128 S C 0.121 174.687 174.600 -0.056 0.000 1.000 128 S CA -0.449 57.693 58.200 -0.097 0.000 0.948 128 S CB 0.669 63.868 63.200 -0.002 0.000 0.870 128 S HN 0.402 nan 8.310 nan 0.000 0.497 129 Q N 2.492 122.266 119.800 -0.044 0.000 2.325 129 Q HA 0.586 4.930 4.340 0.006 0.000 0.270 129 Q C -2.791 173.233 176.000 0.039 0.000 1.020 129 Q CA -1.961 53.835 55.803 -0.012 0.000 0.785 129 Q CB 1.525 30.263 28.738 -0.001 0.000 1.259 129 Q HN 0.216 nan 8.270 nan 0.000 0.452 130 P HA 0.200 nan 4.420 nan 0.000 0.274 130 P C -0.413 176.811 177.300 -0.128 0.000 1.260 130 P CA -0.405 62.646 63.100 -0.082 0.000 0.793 130 P CB 0.772 32.381 31.700 -0.151 0.000 1.048 131 R N 0.650 121.003 120.500 -0.246 0.000 2.298 131 R HA 0.393 4.736 4.340 0.006 0.000 0.310 131 R C -0.764 175.321 176.300 -0.358 0.000 1.068 131 R CA 0.113 56.105 56.100 -0.180 0.000 0.957 131 R CB 0.117 30.347 30.300 -0.117 0.000 1.003 131 R HN 0.514 nan 8.270 nan 0.000 0.454 132 Y N -0.479 119.915 120.300 0.157 0.000 2.562 132 Y HA 0.145 4.698 4.550 0.005 0.000 0.345 132 Y C 0.316 176.402 175.900 0.310 0.000 1.045 132 Y CA -0.713 57.524 58.100 0.229 0.000 1.028 132 Y CB 2.091 40.714 38.460 0.272 0.000 1.297 132 Y HN 0.469 nan 8.280 nan 0.000 0.463 133 S N 2.288 118.169 115.700 0.301 0.000 2.575 133 S HA 0.013 4.487 4.470 0.006 0.000 0.295 133 S C 0.306 174.756 174.600 -0.250 0.000 1.267 133 S CA -0.178 58.062 58.200 0.065 0.000 1.074 133 S CB -0.041 63.177 63.200 0.031 0.000 0.829 133 S HN 0.468 nan 8.310 nan 0.000 0.497 134 R N 3.920 124.101 120.500 -0.532 0.000 2.458 134 R HA 0.079 4.422 4.340 0.006 0.000 0.303 134 R C -2.371 173.453 176.300 -0.793 0.000 1.013 134 R CA -1.229 54.137 56.100 -1.222 0.000 1.026 134 R CB -0.035 29.836 30.300 -0.715 0.000 0.948 134 R HN 0.334 nan 8.270 nan 0.000 0.417 135 P HA -0.039 nan 4.420 nan 0.000 0.266 135 P C 0.170 177.273 177.300 -0.327 0.000 1.193 135 P CA 0.337 63.178 63.100 -0.432 0.000 0.770 135 P CB 0.697 32.191 31.700 -0.345 0.000 0.836 136 T N -1.335 113.109 114.554 -0.183 0.000 3.044 136 T HA 0.208 4.561 4.350 0.006 0.000 0.260 136 T C 0.420 175.056 174.700 -0.107 0.000 1.019 136 T CA -0.256 61.758 62.100 -0.144 0.000 0.921 136 T CB -0.292 68.514 68.868 -0.104 0.000 1.053 136 T HN 0.114 nan 8.240 nan 0.000 0.533 137 L N 2.952 124.120 121.223 -0.091 0.000 2.426 137 L HA 0.472 4.815 4.340 0.006 0.000 0.271 137 L C 0.027 176.830 176.870 -0.112 0.000 1.169 137 L CA -0.074 54.732 54.840 -0.058 0.000 0.836 137 L CB 0.772 42.856 42.059 0.042 0.000 1.112 137 L HN 0.096 nan 8.230 nan 0.000 0.465 138 S N 6.394 122.045 115.700 -0.082 0.000 2.509 138 S HA 0.179 4.652 4.470 0.006 0.000 0.287 138 S C -2.211 172.320 174.600 -0.114 0.000 1.248 138 S CA -0.663 57.481 58.200 -0.093 0.000 1.089 138 S CB -0.189 62.973 63.200 -0.062 0.000 0.900 138 S HN 0.547 nan 8.310 nan 0.000 0.496 139 P HA 0.119 nan 4.420 nan 0.000 0.264 139 P C -0.537 176.698 177.300 -0.108 0.000 1.183 139 P CA 0.106 63.100 63.100 -0.178 0.000 0.763 139 P CB 0.481 32.083 31.700 -0.162 0.000 0.807 140 S N 2.876 118.518 115.700 -0.096 0.000 2.543 140 S HA 0.447 4.921 4.470 0.006 0.000 0.273 140 S C -2.334 172.244 174.600 -0.036 0.000 1.152 140 S CA -1.331 56.839 58.200 -0.051 0.000 0.910 140 S CB 1.268 64.451 63.200 -0.028 0.000 1.105 140 S HN 0.033 nan 8.310 nan 0.000 0.465 141 P HA -0.076 nan 4.420 nan 0.000 0.217 141 P C 1.120 178.426 177.300 0.011 0.000 1.148 141 P CA 1.123 64.221 63.100 -0.004 0.000 0.834 141 P CB 0.059 31.760 31.700 0.003 0.000 0.783 142 R N -0.935 119.570 120.500 0.008 0.000 2.235 142 R HA 0.019 4.363 4.340 0.006 0.000 0.213 142 R C 1.592 177.914 176.300 0.036 0.000 1.059 142 R CA 0.651 56.758 56.100 0.012 0.000 0.997 142 R CB -0.214 30.087 30.300 0.003 0.000 0.884 142 R HN 0.230 nan 8.270 nan 0.000 0.462 143 R N 0.570 121.110 120.500 0.066 0.000 2.480 143 R HA 0.094 4.437 4.340 0.006 0.000 0.277 143 R C 0.062 176.542 176.300 0.301 0.000 1.008 143 R CA -0.018 56.176 56.100 0.158 0.000 1.090 143 R CB 0.350 30.759 30.300 0.181 0.000 1.234 143 R HN 0.230 nan 8.270 nan 0.000 0.549 144 Q N 0.492 120.402 119.800 0.182 0.000 2.256 144 Q HA 0.395 4.739 4.340 0.006 0.000 0.232 144 Q C -0.246 175.819 176.000 0.109 0.000 0.965 144 Q CA -0.470 55.463 55.803 0.218 0.000 0.908 144 Q CB 1.976 30.768 28.738 0.090 0.000 1.209 144 Q HN 0.043 nan 8.270 nan 0.000 0.489 145 V N -2.942 117.014 119.914 0.070 0.000 3.159 145 V HA 0.960 5.083 4.120 0.006 0.000 0.308 145 V C -1.560 174.454 176.094 -0.133 0.000 1.190 145 V CA -1.004 61.266 62.300 -0.051 0.000 1.037 145 V CB 1.801 33.585 31.823 -0.065 0.000 1.060 145 V HN 0.812 nan 8.190 nan 0.000 0.437 146 A N 1.962 124.674 122.820 -0.181 0.000 2.355 146 A HA 0.866 5.189 4.320 0.006 0.000 0.317 146 A C -0.802 176.763 177.584 -0.033 0.000 1.094 146 A CA -0.713 51.186 52.037 -0.229 0.000 0.764 146 A CB 1.789 20.483 19.000 -0.510 0.000 1.230 146 A HN 1.439 nan 8.150 nan 0.000 0.448 147 V N 3.714 123.654 119.914 0.043 0.000 2.350 147 V HA 0.343 4.466 4.120 0.006 0.000 0.276 147 V C -0.466 175.786 176.094 0.264 0.000 1.028 147 V CA -0.083 62.296 62.300 0.132 0.000 0.860 147 V CB 0.853 32.778 31.823 0.170 0.000 0.990 147 V HN 0.699 nan 8.190 nan 0.000 0.453 148 L N 5.002 126.323 121.223 0.162 0.000 2.324 148 L HA 0.479 4.822 4.340 0.006 0.000 0.274 148 L C 0.095 177.007 176.870 0.069 0.000 1.012 148 L CA -0.502 54.444 54.840 0.177 0.000 0.859 148 L CB 1.244 43.384 42.059 0.136 0.000 1.224 148 L HN 0.529 nan 8.230 nan 0.000 0.429 149 N N 4.512 123.264 118.700 0.086 0.000 2.420 149 N HA 0.272 5.016 4.740 0.006 0.000 0.262 149 N C -0.778 174.666 175.510 -0.110 0.000 1.144 149 N CA 0.062 53.110 53.050 -0.004 0.000 0.952 149 N CB 0.658 39.144 38.487 -0.001 0.000 1.081 149 N HN 0.492 nan 8.380 nan 0.000 0.480 150 L N 4.694 125.789 121.223 -0.214 0.000 2.379 150 L HA 0.508 4.851 4.340 0.006 0.000 0.269 150 L C -1.656 174.947 176.870 -0.446 0.000 1.084 150 L CA -1.825 52.706 54.840 -0.516 0.000 0.802 150 L CB 1.255 43.026 42.059 -0.480 0.000 1.175 150 L HN 0.455 nan 8.230 nan 0.000 0.448 151 P HA 0.147 nan 4.420 nan 0.000 0.276 151 P C 0.164 177.396 177.300 -0.113 0.000 1.252 151 P CA -0.546 62.369 63.100 -0.308 0.000 0.802 151 P CB 0.949 32.460 31.700 -0.315 0.000 1.035 152 R N 0.510 120.989 120.500 -0.035 0.000 2.136 152 R HA -0.119 4.224 4.340 0.006 0.000 0.242 152 R C 0.843 177.176 176.300 0.055 0.000 1.131 152 R CA 1.733 57.844 56.100 0.018 0.000 0.937 152 R CB -0.609 29.706 30.300 0.026 0.000 0.863 152 R HN 0.446 nan 8.270 nan 0.000 0.435 153 S N -0.629 115.111 115.700 0.068 0.000 2.429 153 S HA 0.497 4.971 4.470 0.006 0.000 0.302 153 S C -1.343 173.372 174.600 0.191 0.000 1.115 153 S CA -0.696 57.567 58.200 0.104 0.000 1.095 153 S CB 0.570 63.816 63.200 0.077 0.000 0.987 153 S HN 0.233 nan 8.310 nan 0.000 0.474 154 F N 3.009 122.945 119.950 -0.023 0.000 2.741 154 F HA 0.452 4.982 4.527 0.005 0.000 0.311 154 F C -1.889 173.908 175.800 -0.005 0.000 1.149 154 F CA -0.940 57.037 58.000 -0.039 0.000 0.930 154 F CB 1.619 40.563 39.000 -0.093 0.000 1.312 154 F HN 0.453 nan 8.300 nan 0.000 0.450 155 D N 3.320 123.263 120.400 -0.760 0.000 2.542 155 D HA 0.189 4.832 4.640 0.006 0.000 0.252 155 D C 0.666 176.462 176.300 -0.840 0.000 1.222 155 D CA -0.568 53.079 54.000 -0.588 0.000 0.895 155 D CB 0.757 41.275 40.800 -0.469 0.000 1.207 155 D HN 0.674 nan 8.370 nan 0.000 0.558 156 W N 3.437 124.571 121.300 -0.277 0.000 2.421 156 W HA -0.096 4.567 4.660 0.004 0.000 0.270 156 W C 0.497 176.970 176.519 -0.075 0.000 1.233 156 W CA 0.102 57.417 57.345 -0.049 0.000 1.226 156 W CB -0.948 28.572 29.460 0.100 0.000 1.121 156 W HN 0.151 nan 8.180 nan 0.000 0.579 157 V N 2.902 122.403 119.914 -0.687 0.000 2.568 157 V HA -0.345 3.778 4.120 0.006 0.000 0.253 157 V C 2.909 178.887 176.094 -0.193 0.000 1.072 157 V CA 2.753 64.730 62.300 -0.540 0.000 1.084 157 V CB -1.161 30.254 31.823 -0.680 0.000 0.676 157 V HN 0.414 nan 8.190 nan 0.000 0.469 158 S N -0.568 114.988 115.700 -0.240 0.000 2.555 158 S HA -0.005 4.468 4.470 0.006 0.000 0.230 158 S C 1.735 176.382 174.600 0.079 0.000 0.978 158 S CA 0.877 59.011 58.200 -0.110 0.000 0.934 158 S CB -0.487 62.593 63.200 -0.201 0.000 0.766 158 S HN 0.572 nan 8.310 nan 0.000 0.533 159 L N 0.339 121.670 121.223 0.180 0.000 2.291 159 L HA 0.225 4.568 4.340 0.006 0.000 0.214 159 L C 0.845 177.817 176.870 0.169 0.000 1.120 159 L CA 0.324 55.318 54.840 0.258 0.000 0.799 159 L CB -0.420 41.836 42.059 0.328 0.000 0.925 159 L HN 0.298 nan 8.230 nan 0.000 0.446 160 L N 0.877 122.181 121.223 0.135 0.000 2.426 160 L HA 0.106 4.450 4.340 0.006 0.000 0.271 160 L C 0.406 177.316 176.870 0.066 0.000 1.169 160 L CA -0.574 54.329 54.840 0.105 0.000 0.836 160 L CB 0.855 42.975 42.059 0.100 0.000 1.112 160 L HN -0.106 nan 8.230 nan 0.000 0.465 161 V N 1.191 121.136 119.914 0.051 0.000 2.975 161 V HA -0.070 4.053 4.120 0.006 0.000 0.300 161 V C -1.673 174.435 176.094 0.024 0.000 1.186 161 V CA -0.789 61.529 62.300 0.029 0.000 1.311 161 V CB -0.332 31.500 31.823 0.017 0.000 0.917 161 V HN 0.696 nan 8.190 nan 0.000 0.512 162 P HA -0.074 nan 4.420 nan 0.000 0.219 162 P C 1.327 178.632 177.300 0.009 0.000 1.146 162 P CA 1.505 64.611 63.100 0.011 0.000 0.808 162 P CB 0.144 31.850 31.700 0.009 0.000 0.779 163 E N -0.758 119.448 120.200 0.011 0.000 2.150 163 E HA -0.103 4.251 4.350 0.006 0.000 0.193 163 E C 1.991 178.599 176.600 0.014 0.000 0.985 163 E CA 1.337 57.743 56.400 0.011 0.000 0.814 163 E CB -0.819 28.886 29.700 0.009 0.000 0.752 163 E HN 0.208 nan 8.360 nan 0.000 0.466 164 S N 0.782 116.493 115.700 0.019 0.000 2.395 164 S HA -0.125 4.348 4.470 0.006 0.000 0.225 164 S C 1.831 176.442 174.600 0.017 0.000 1.027 164 S CA 0.668 58.883 58.200 0.025 0.000 0.965 164 S CB -0.132 63.093 63.200 0.042 0.000 0.812 164 S HN 0.264 nan 8.310 nan 0.000 0.482 165 Q N 0.856 120.660 119.800 0.006 0.000 2.234 165 Q HA -0.152 4.192 4.340 0.006 0.000 0.206 165 Q C 1.889 177.884 176.000 -0.008 0.000 0.980 165 Q CA 1.131 56.924 55.803 -0.017 0.000 0.869 165 Q CB -0.166 28.557 28.738 -0.026 0.000 0.912 165 Q HN 0.647 nan 8.270 nan 0.000 0.436 166 E N -0.211 119.992 120.200 0.004 0.000 2.112 166 E HA -0.106 4.247 4.350 0.006 0.000 0.190 166 E C 2.086 178.700 176.600 0.024 0.000 0.979 166 E CA 0.882 57.288 56.400 0.010 0.000 0.814 166 E CB 0.162 29.868 29.700 0.010 0.000 0.762 166 E HN 0.093 nan 8.360 nan 0.000 0.460 167 V N 1.653 121.582 119.914 0.026 0.000 2.392 167 V HA -0.266 3.857 4.120 0.006 0.000 0.249 167 V C 2.203 178.334 176.094 0.063 0.000 1.059 167 V CA 1.522 63.845 62.300 0.037 0.000 1.051 167 V CB -0.403 31.434 31.823 0.022 0.000 0.658 167 V HN 0.281 nan 8.190 nan 0.000 0.455 168 I N -0.021 120.577 120.570 0.047 0.000 2.252 168 I HA -0.191 3.982 4.170 0.006 0.000 0.245 168 I C 2.628 178.803 176.117 0.098 0.000 1.102 168 I CA 1.571 62.917 61.300 0.077 0.000 1.385 168 I CB -0.350 37.653 38.000 0.004 0.000 1.064 168 I HN 0.345 nan 8.210 nan 0.000 0.414 169 E N 1.583 121.806 120.200 0.038 0.000 2.085 169 E HA -0.301 4.052 4.350 0.006 0.000 0.194 169 E C 1.983 178.602 176.600 0.032 0.000 0.994 169 E CA 1.774 58.184 56.400 0.017 0.000 0.801 169 E CB -0.167 29.531 29.700 -0.003 0.000 0.743 169 E HN 0.448 nan 8.360 nan 0.000 0.453 170 E N -1.242 118.992 120.200 0.057 0.000 2.110 170 E HA -0.197 4.157 4.350 0.006 0.000 0.193 170 E C 1.866 178.523 176.600 0.096 0.000 0.988 170 E CA 1.091 57.528 56.400 0.061 0.000 0.804 170 E CB -0.368 29.371 29.700 0.065 0.000 0.745 170 E HN 0.373 nan 8.360 nan 0.000 0.458 171 F N 1.631 121.574 119.950 -0.013 0.000 2.095 171 F HA -0.140 4.390 4.527 0.005 0.000 0.298 171 F C 2.170 177.962 175.800 -0.015 0.000 1.104 171 F CA 1.743 59.737 58.000 -0.011 0.000 1.232 171 F CB -0.170 38.821 39.000 -0.015 0.000 0.987 171 F HN -0.104 nan 8.300 nan 0.000 0.475 172 R N 0.133 120.545 120.500 -0.147 0.000 2.092 172 R HA -0.043 4.301 4.340 0.006 0.000 0.231 172 R C 2.513 178.703 176.300 -0.183 0.000 1.119 172 R CA 1.037 56.991 56.100 -0.243 0.000 0.970 172 R CB -0.923 29.314 30.300 -0.104 0.000 0.864 172 R HN 0.373 nan 8.270 nan 0.000 0.440 173 A N 1.077 123.836 122.820 -0.101 0.000 1.915 173 A HA -0.228 4.096 4.320 0.006 0.000 0.220 173 A C 2.405 179.934 177.584 -0.092 0.000 1.198 173 A CA 2.191 54.184 52.037 -0.073 0.000 0.647 173 A CB -1.514 17.464 19.000 -0.036 0.000 0.825 173 A HN 0.506 nan 8.150 nan 0.000 0.456 174 G N -0.752 107.978 108.800 -0.115 0.000 2.422 174 G HA2 -0.112 3.851 3.960 0.006 0.000 0.218 174 G HA3 -0.112 3.851 3.960 0.006 0.000 0.218 174 G C 1.538 176.344 174.900 -0.156 0.000 1.146 174 G CA 0.997 46.028 45.100 -0.114 0.000 0.769 174 G HN 0.461 nan 8.290 nan 0.000 0.547 175 L N -0.603 120.465 121.223 -0.257 0.000 2.156 175 L HA 0.062 4.406 4.340 0.006 0.000 0.208 175 L C 3.023 179.809 176.870 -0.140 0.000 1.095 175 L CA 0.551 55.250 54.840 -0.235 0.000 0.770 175 L CB -0.324 41.525 42.059 -0.350 0.000 0.914 175 L HN 0.136 nan 8.230 nan 0.000 0.439 176 R N 0.522 120.947 120.500 -0.124 0.000 2.105 176 R HA -0.161 4.182 4.340 0.006 0.000 0.239 176 R C 2.237 178.501 176.300 -0.060 0.000 1.135 176 R CA 1.309 57.361 56.100 -0.080 0.000 0.967 176 R CB -0.042 30.217 30.300 -0.069 0.000 0.861 176 R HN 0.317 nan 8.270 nan 0.000 0.442 177 K N 0.017 120.382 120.400 -0.059 0.000 2.280 177 K HA -0.117 4.207 4.320 0.006 0.000 0.202 177 K C 0.397 176.975 176.600 -0.036 0.000 1.047 177 K CA 1.056 57.318 56.287 -0.041 0.000 0.942 177 K CB 0.125 32.603 32.500 -0.036 0.000 0.739 177 K HN 0.209 nan 8.250 nan 0.000 0.457 178 D N -0.339 120.035 120.400 -0.044 0.000 2.388 178 D HA 0.085 4.729 4.640 0.006 0.000 0.221 178 D C 0.719 176.999 176.300 -0.033 0.000 1.133 178 D CA 0.237 54.217 54.000 -0.034 0.000 0.831 178 D CB 0.644 41.425 40.800 -0.033 0.000 0.962 178 D HN 0.284 nan 8.370 nan 0.000 0.502 179 G N 1.039 109.817 108.800 -0.037 0.000 2.198 179 G HA2 -0.285 3.678 3.960 0.006 0.000 0.260 179 G HA3 -0.285 3.678 3.960 0.006 0.000 0.260 179 G C 0.102 174.982 174.900 -0.034 0.000 1.025 179 G CA 0.256 45.337 45.100 -0.032 0.000 0.769 179 G HN 0.349 nan 8.290 nan 0.000 0.507 180 L N -0.995 120.199 121.223 -0.048 0.000 2.303 180 L HA 0.922 5.266 4.340 0.006 0.000 0.266 180 L C 0.883 177.713 176.870 -0.067 0.000 1.011 180 L CA -0.639 54.172 54.840 -0.049 0.000 0.818 180 L CB 2.029 44.055 42.059 -0.054 0.000 1.326 180 L HN 0.244 nan 8.230 nan 0.000 0.435 181 G N 0.178 108.946 108.800 -0.052 0.000 2.798 181 G HA2 0.669 4.633 3.960 0.006 0.000 0.286 181 G HA3 0.669 4.633 3.960 0.006 0.000 0.286 181 G C -1.948 172.932 174.900 -0.034 0.000 1.389 181 G CA -0.396 44.670 45.100 -0.058 0.000 0.894 181 G HN 0.331 nan 8.290 nan 0.000 0.488 182 L N 1.166 122.381 121.223 -0.015 0.000 2.470 182 L HA 0.441 4.785 4.340 0.006 0.000 0.256 182 L C -2.381 174.523 176.870 0.057 0.000 1.357 182 L CA -1.260 53.616 54.840 0.060 0.000 0.902 182 L CB 1.322 43.454 42.059 0.122 0.000 1.121 182 L HN 0.230 nan 8.230 nan 0.000 0.507 183 P HA 0.396 nan 4.420 nan 0.000 0.272 183 P C -0.828 176.511 177.300 0.065 0.000 1.223 183 P CA -0.061 63.059 63.100 0.034 0.000 0.784 183 P CB 0.705 32.429 31.700 0.040 0.000 0.923 184 T N -1.716 112.818 114.554 -0.034 0.000 2.829 184 T HA 0.563 4.916 4.350 0.006 0.000 0.280 184 T C 0.201 174.874 174.700 -0.045 0.000 0.999 184 T CA -0.559 61.508 62.100 -0.055 0.000 0.983 184 T CB 1.814 70.424 68.868 -0.431 0.000 0.968 184 T HN 0.262 nan 8.240 nan 0.000 0.446 185 S N 1.361 117.140 115.700 0.131 0.000 4.089 185 S HA 0.788 5.262 4.470 0.006 0.000 0.191 185 S C -0.076 174.702 174.600 0.297 0.000 0.964 185 S CA -0.146 58.145 58.200 0.153 0.000 1.612 185 S CB 0.844 64.157 63.200 0.188 0.000 0.736 185 S HN 1.078 nan 8.310 nan 0.000 0.773 186 T N 1.585 116.359 114.554 0.367 0.000 2.957 186 T HA 0.611 4.964 4.350 0.006 0.000 0.336 186 T C -3.053 171.813 174.700 0.277 0.000 1.462 186 T CA -1.198 61.156 62.100 0.423 0.000 1.073 186 T CB 1.332 70.442 68.868 0.404 0.000 1.319 186 T HN 0.324 nan 8.240 nan 0.000 0.485 187 P HA 0.439 nan 4.420 nan 0.000 0.289 187 P C 0.213 177.487 177.300 -0.044 0.000 1.299 187 P CA -0.157 62.920 63.100 -0.038 0.000 0.766 187 P CB 0.659 32.094 31.700 -0.440 0.000 1.226 188 D N -1.263 119.062 120.400 -0.126 0.000 2.194 188 D HA 0.074 4.718 4.640 0.006 0.000 0.204 188 D C 0.459 176.701 176.300 -0.098 0.000 0.964 188 D CA 1.102 55.065 54.000 -0.062 0.000 0.846 188 D CB 0.204 41.017 40.800 0.021 0.000 0.962 188 D HN 0.147 nan 8.370 nan 0.000 0.490 189 L N -0.467 120.623 121.223 -0.221 0.000 2.513 189 L HA 0.566 4.909 4.340 0.006 0.000 0.261 189 L C -2.033 174.668 176.870 -0.282 0.000 0.945 189 L CA -0.617 54.103 54.840 -0.199 0.000 0.848 189 L CB 2.066 44.024 42.059 -0.169 0.000 1.334 189 L HN -0.181 nan 8.230 nan 0.000 0.407 190 A N 4.050 126.761 122.820 -0.181 0.000 2.355 190 A HA 0.794 5.118 4.320 0.006 0.000 0.317 190 A C -1.325 176.192 177.584 -0.112 0.000 1.094 190 A CA -0.536 51.395 52.037 -0.176 0.000 0.764 190 A CB 1.859 20.806 19.000 -0.089 0.000 1.230 190 A HN 0.428 nan 8.150 nan 0.000 0.448 191 V N 2.923 122.764 119.914 -0.122 0.000 2.394 191 V HA 0.569 4.693 4.120 0.006 0.000 0.282 191 V C 0.204 176.285 176.094 -0.022 0.000 1.031 191 V CA -0.276 62.004 62.300 -0.034 0.000 0.881 191 V CB 1.020 32.863 31.823 0.034 0.000 0.982 191 V HN 1.063 nan 8.190 nan 0.000 0.451 192 V N 2.997 122.900 119.914 -0.019 0.000 3.001 192 V HA 0.708 4.832 4.120 0.006 0.000 0.314 192 V C -0.215 175.851 176.094 -0.047 0.000 1.099 192 V CA -0.961 61.324 62.300 -0.024 0.000 0.989 192 V CB 1.942 33.759 31.823 -0.009 0.000 1.040 192 V HN 0.449 nan 8.190 nan 0.000 0.434 193 V N 3.467 123.358 119.914 -0.038 0.000 2.599 193 V HA 0.106 4.230 4.120 0.006 0.000 0.300 193 V C 0.532 176.579 176.094 -0.078 0.000 1.034 193 V CA 0.028 62.301 62.300 -0.044 0.000 1.115 193 V CB 0.793 32.600 31.823 -0.026 0.000 0.934 193 V HN 0.819 nan 8.190 nan 0.000 0.485 194 L N 9.336 130.492 121.223 -0.112 0.000 2.462 194 L HA 0.306 4.649 4.340 0.006 0.000 0.272 194 L C -2.066 174.747 176.870 -0.096 0.000 1.166 194 L CA -0.884 53.847 54.840 -0.181 0.000 0.880 194 L CB 0.376 42.279 42.059 -0.260 0.000 1.142 194 L HN 0.462 nan 8.230 nan 0.000 0.473 195 P HA -0.041 nan 4.420 nan 0.000 0.266 195 P C 0.276 177.488 177.300 -0.146 0.000 1.193 195 P CA 0.087 63.105 63.100 -0.138 0.000 0.770 195 P CB 0.481 32.033 31.700 -0.246 0.000 0.836 196 E N 3.071 123.193 120.200 -0.129 0.000 2.085 196 E HA -0.265 4.088 4.350 0.006 0.000 0.194 196 E C 1.388 177.933 176.600 -0.092 0.000 0.994 196 E CA 1.141 57.491 56.400 -0.083 0.000 0.801 196 E CB -0.087 29.573 29.700 -0.068 0.000 0.743 196 E HN 0.502 nan 8.360 nan 0.000 0.453 197 E N -0.277 119.799 120.200 -0.206 0.000 2.396 197 E HA -0.193 4.161 4.350 0.006 0.000 0.200 197 E C 0.875 177.450 176.600 -0.041 0.000 1.023 197 E CA 0.799 57.078 56.400 -0.202 0.000 0.857 197 E CB -0.212 29.273 29.700 -0.358 0.000 0.775 197 E HN 0.376 nan 8.360 nan 0.000 0.525 198 F N 0.742 120.699 119.950 0.012 0.000 2.682 198 F HA 0.285 4.816 4.527 0.006 0.000 0.308 198 F C 1.798 177.625 175.800 0.045 0.000 1.093 198 F CA -0.485 57.546 58.000 0.051 0.000 1.244 198 F CB 0.172 39.162 39.000 -0.017 0.000 1.052 198 F HN -0.073 nan 8.300 nan 0.000 0.573 199 Q N -0.160 119.746 119.800 0.177 0.000 2.472 199 Q HA -0.045 4.299 4.340 0.006 0.000 0.208 199 Q C 0.766 176.838 176.000 0.119 0.000 0.958 199 Q CA 0.817 56.686 55.803 0.110 0.000 0.932 199 Q CB -0.296 28.471 28.738 0.049 0.000 1.007 199 Q HN 0.494 nan 8.270 nan 0.000 0.508 200 N N 0.252 119.037 118.700 0.142 0.000 2.230 200 N HA 0.013 4.757 4.740 0.006 0.000 0.202 200 N C -0.997 174.603 175.510 0.150 0.000 1.119 200 N CA -0.213 52.910 53.050 0.122 0.000 0.851 200 N CB 0.642 39.184 38.487 0.092 0.000 0.990 200 N HN 0.072 nan 8.380 nan 0.000 0.497 201 D N 1.065 121.602 120.400 0.228 0.000 2.351 201 D HA 0.039 4.682 4.640 0.006 0.000 0.251 201 D C 0.817 177.219 176.300 0.169 0.000 1.137 201 D CA 0.134 54.258 54.000 0.206 0.000 0.879 201 D CB 1.083 42.039 40.800 0.260 0.000 1.181 201 D HN 0.152 nan 8.370 nan 0.000 0.448 202 E N 1.375 121.612 120.200 0.062 0.000 2.150 202 E HA -0.173 4.181 4.350 0.006 0.000 0.193 202 E C 1.970 178.551 176.600 -0.033 0.000 0.985 202 E CA 0.692 57.109 56.400 0.029 0.000 0.814 202 E CB -0.155 29.549 29.700 0.006 0.000 0.752 202 E HN 0.602 nan 8.360 nan 0.000 0.466 203 M N -1.090 118.407 119.600 -0.172 0.000 2.260 203 M HA -0.144 4.340 4.480 0.006 0.000 0.261 203 M C 1.213 177.316 176.300 -0.329 0.000 1.066 203 M CA 1.588 56.699 55.300 -0.315 0.000 1.082 203 M CB -0.567 31.712 32.600 -0.535 0.000 1.388 203 M HN 0.049 nan 8.290 nan 0.000 0.419 204 W N 1.229 122.483 121.300 -0.076 0.000 3.180 204 W HA 0.165 4.828 4.660 0.005 0.000 0.254 204 W C 1.632 178.055 176.519 -0.160 0.000 1.318 204 W CA -0.167 57.065 57.345 -0.189 0.000 1.608 204 W CB 0.088 29.459 29.460 -0.148 0.000 1.124 204 W HN 0.210 nan 8.180 nan 0.000 0.694 205 R N 0.062 120.608 120.500 0.077 0.000 2.476 205 R HA 0.166 4.510 4.340 0.006 0.000 0.276 205 R C -0.276 176.039 176.300 0.026 0.000 0.941 205 R CA -0.021 56.111 56.100 0.053 0.000 1.088 205 R CB 0.238 30.577 30.300 0.064 0.000 1.216 205 R HN 0.175 nan 8.270 nan 0.000 0.533 206 E N 2.060 122.277 120.200 0.027 0.000 2.134 206 E HA 0.141 4.494 4.350 0.006 0.000 0.278 206 E C -0.811 175.845 176.600 0.094 0.000 0.959 206 E CA -0.284 56.142 56.400 0.044 0.000 0.783 206 E CB 1.460 31.181 29.700 0.035 0.000 1.095 206 E HN 0.074 nan 8.360 nan 0.000 0.399 207 E N 3.291 123.517 120.200 0.044 0.000 2.316 207 E HA 0.144 4.497 4.350 0.006 0.000 0.275 207 E C 0.253 176.871 176.600 0.030 0.000 1.029 207 E CA -0.269 56.143 56.400 0.019 0.000 0.871 207 E CB 0.771 30.428 29.700 -0.071 0.000 1.022 207 E HN 0.461 nan 8.360 nan 0.000 0.418 208 I N -0.922 119.668 120.570 0.032 0.000 2.720 208 I HA 0.315 4.489 4.170 0.006 0.000 0.287 208 I C 0.745 176.844 176.117 -0.029 0.000 1.090 208 I CA -0.395 60.889 61.300 -0.028 0.000 1.384 208 I CB 1.285 39.217 38.000 -0.114 0.000 1.420 208 I HN 0.460 nan 8.210 nan 0.000 0.575 209 A N 3.663 126.473 122.820 -0.016 0.000 2.238 209 A HA 0.632 4.955 4.320 0.006 0.000 0.210 209 A C 0.937 178.536 177.584 0.025 0.000 1.179 209 A CA 0.542 52.586 52.037 0.012 0.000 0.827 209 A CB -0.455 18.552 19.000 0.012 0.000 0.856 209 A HN 1.220 nan 8.150 nan 0.000 0.488 210 G N -1.878 106.926 108.800 0.008 0.000 2.338 210 G HA2 0.387 4.350 3.960 0.006 0.000 0.295 210 G HA3 0.387 4.350 3.960 0.006 0.000 0.295 210 G C -0.812 174.096 174.900 0.014 0.000 1.461 210 G CA -0.915 44.211 45.100 0.043 0.000 0.817 210 G HN 0.171 nan 8.290 nan 0.000 0.556 211 L N 2.341 123.602 121.223 0.063 0.000 2.873 211 L HA 0.218 4.561 4.340 0.006 0.000 0.236 211 L C 1.566 178.458 176.870 0.037 0.000 1.375 211 L CA -0.146 54.714 54.840 0.033 0.000 1.239 211 L CB -0.924 41.180 42.059 0.075 0.000 1.603 211 L HN 0.730 nan 8.230 nan 0.000 0.430 212 T N -3.895 110.664 114.554 0.009 0.000 2.939 212 T HA -0.083 4.270 4.350 0.006 0.000 0.319 212 T C 1.312 176.001 174.700 -0.018 0.000 1.082 212 T CA -0.493 61.606 62.100 -0.001 0.000 1.133 212 T CB 1.216 70.074 68.868 -0.016 0.000 1.019 212 T HN 0.280 nan 8.240 nan 0.000 0.548 213 R N 2.788 123.283 120.500 -0.008 0.000 2.119 213 R HA -0.056 4.287 4.340 0.006 0.000 0.246 213 R C -0.747 175.527 176.300 -0.043 0.000 1.146 213 R CA 1.693 57.783 56.100 -0.017 0.000 0.962 213 R CB -1.826 28.471 30.300 -0.005 0.000 0.863 213 R HN 0.618 nan 8.270 nan 0.000 0.442 214 P HA -0.068 nan 4.420 nan 0.000 0.216 214 P C 0.322 177.556 177.300 -0.111 0.000 1.150 214 P CA 1.327 64.385 63.100 -0.071 0.000 0.837 214 P CB -0.176 31.488 31.700 -0.061 0.000 0.786 215 N N -0.149 118.477 118.700 -0.123 0.000 2.142 215 N HA -0.116 4.627 4.740 0.006 0.000 0.186 215 N C 1.851 177.223 175.510 -0.231 0.000 1.023 215 N CA 1.004 53.937 53.050 -0.197 0.000 0.852 215 N CB -0.839 37.538 38.487 -0.182 0.000 0.998 215 N HN 0.312 nan 8.380 nan 0.000 0.424 216 Q N 0.439 120.148 119.800 -0.152 0.000 2.096 216 Q HA -0.146 4.197 4.340 0.006 0.000 0.208 216 Q C 1.997 177.910 176.000 -0.146 0.000 0.993 216 Q CA 1.321 57.042 55.803 -0.136 0.000 0.862 216 Q CB -0.268 28.429 28.738 -0.068 0.000 0.915 216 Q HN 0.436 nan 8.270 nan 0.000 0.416 217 I N -0.038 120.458 120.570 -0.123 0.000 2.286 217 I HA -0.220 3.954 4.170 0.006 0.000 0.245 217 I C 2.273 178.304 176.117 -0.142 0.000 1.104 217 I CA 0.355 61.595 61.300 -0.100 0.000 1.397 217 I CB -0.209 37.747 38.000 -0.073 0.000 1.072 217 I HN 0.201 nan 8.210 nan 0.000 0.417 218 L N 0.833 121.936 121.223 -0.200 0.000 1.989 218 L HA -0.224 4.120 4.340 0.006 0.000 0.211 218 L C 2.225 178.871 176.870 -0.373 0.000 1.071 218 L CA 2.067 56.751 54.840 -0.261 0.000 0.749 218 L CB -0.570 41.314 42.059 -0.291 0.000 0.890 218 L HN 0.060 nan 8.230 nan 0.000 0.431 219 L N -0.167 120.730 121.223 -0.543 0.000 2.046 219 L HA -0.145 4.199 4.340 0.006 0.000 0.208 219 L C 2.820 179.576 176.870 -0.190 0.000 1.077 219 L CA 1.996 56.472 54.840 -0.606 0.000 0.747 219 L CB -1.372 40.286 42.059 -0.669 0.000 0.896 219 L HN 0.612 nan 8.230 nan 0.000 0.432 220 S N -1.536 114.092 115.700 -0.121 0.000 2.461 220 S HA 0.010 4.483 4.470 0.006 0.000 0.228 220 S C 1.893 176.562 174.600 0.114 0.000 1.005 220 S CA 0.591 58.792 58.200 0.002 0.000 0.942 220 S CB -0.649 62.547 63.200 -0.007 0.000 0.776 220 S HN 0.350 nan 8.310 nan 0.000 0.514 221 G N 0.393 109.207 108.800 0.024 0.000 3.042 221 G HA2 0.443 4.406 3.960 0.006 0.000 0.212 221 G HA3 0.443 4.406 3.960 0.006 0.000 0.212 221 G C 1.369 176.206 174.900 -0.106 0.000 1.166 221 G CA 0.293 45.370 45.100 -0.040 0.000 0.767 221 G HN 0.646 nan 8.290 nan 0.000 0.546 222 A N 1.208 124.067 122.820 0.065 0.000 1.940 222 A HA -0.083 4.241 4.320 0.006 0.000 0.219 222 A C 2.142 179.842 177.584 0.193 0.000 1.176 222 A CA 1.742 53.896 52.037 0.195 0.000 0.631 222 A CB -0.777 18.525 19.000 0.503 0.000 0.814 222 A HN 0.747 nan 8.150 nan 0.000 0.446 223 Y N -0.060 120.318 120.300 0.130 0.000 2.193 223 Y HA -0.271 4.283 4.550 0.007 0.000 0.285 223 Y C 2.041 178.028 175.900 0.146 0.000 1.166 223 Y CA 1.715 59.869 58.100 0.089 0.000 1.181 223 Y CB -1.051 37.340 38.460 -0.115 0.000 0.976 223 Y HN 0.398 nan 8.280 nan 0.000 0.520 224 Q N 0.500 119.790 119.800 -0.850 0.000 2.234 224 Q HA -0.156 4.187 4.340 0.006 0.000 0.206 224 Q C 2.162 178.121 176.000 -0.069 0.000 0.980 224 Q CA 1.797 57.317 55.803 -0.472 0.000 0.869 224 Q CB -0.191 28.252 28.738 -0.492 0.000 0.912 224 Q HN 0.624 nan 8.270 nan 0.000 0.436 225 R N -0.405 120.105 120.500 0.017 0.000 2.193 225 R HA 0.014 4.358 4.340 0.006 0.000 0.213 225 R C 1.618 178.109 176.300 0.318 0.000 1.055 225 R CA 0.531 56.729 56.100 0.163 0.000 0.995 225 R CB 0.183 30.574 30.300 0.151 0.000 0.893 225 R HN 0.153 nan 8.270 nan 0.000 0.459 226 L N 0.608 121.999 121.223 0.280 0.000 2.513 226 L HA 0.127 4.470 4.340 0.006 0.000 0.222 226 L C 0.450 177.461 176.870 0.235 0.000 1.096 226 L CA 0.579 55.593 54.840 0.290 0.000 0.857 226 L CB -0.348 41.848 42.059 0.229 0.000 1.026 226 L HN 0.218 nan 8.230 nan 0.000 0.469 227 Q N -0.008 119.937 119.800 0.241 0.000 2.283 227 Q HA 0.184 4.527 4.340 0.006 0.000 0.301 227 Q C 1.191 177.287 176.000 0.160 0.000 1.063 227 Q CA 1.031 56.977 55.803 0.238 0.000 0.952 227 Q CB 0.390 29.284 28.738 0.259 0.000 1.166 227 Q HN 0.475 nan 8.270 nan 0.000 0.381 228 G N 2.937 111.814 108.800 0.129 0.000 2.199 228 G HA2 -0.326 3.637 3.960 0.006 0.000 0.254 228 G HA3 -0.326 3.637 3.960 0.006 0.000 0.254 228 G C 0.614 175.550 174.900 0.059 0.000 0.982 228 G CA 0.365 45.514 45.100 0.081 0.000 0.632 228 G HN 0.664 nan 8.290 nan 0.000 0.529 229 R N -0.661 119.880 120.500 0.070 0.000 2.508 229 R HA 0.439 4.782 4.340 0.006 0.000 0.300 229 R C 0.056 176.364 176.300 0.013 0.000 0.970 229 R CA 0.120 56.231 56.100 0.017 0.000 1.102 229 R CB 1.444 31.734 30.300 -0.017 0.000 1.246 229 R HN 0.277 nan 8.270 nan 0.000 0.539 230 V N 2.252 122.196 119.914 0.050 0.000 2.398 230 V HA 0.201 4.324 4.120 0.006 0.000 0.286 230 V C 0.092 176.212 176.094 0.043 0.000 1.026 230 V CA -0.938 61.389 62.300 0.045 0.000 0.868 230 V CB 1.790 33.660 31.823 0.078 0.000 0.982 230 V HN 0.094 nan 8.190 nan 0.000 0.443 231 Q N 4.963 124.776 119.800 0.022 0.000 2.340 231 Q HA 0.226 4.570 4.340 0.006 0.000 0.249 231 Q C -1.582 174.439 176.000 0.034 0.000 0.957 231 Q CA -1.828 53.989 55.803 0.022 0.000 0.882 231 Q CB 1.117 29.858 28.738 0.005 0.000 1.235 231 Q HN 0.374 nan 8.270 nan 0.000 0.439 232 P HA -0.195 nan 4.420 nan 0.000 0.217 232 P C 1.026 178.336 177.300 0.016 0.000 1.158 232 P CA 1.934 65.063 63.100 0.049 0.000 0.887 232 P CB 0.095 31.823 31.700 0.047 0.000 0.792 233 G N -0.737 108.066 108.800 0.006 0.000 2.559 233 G HA2 -0.196 3.767 3.960 0.006 0.000 0.216 233 G HA3 -0.196 3.767 3.960 0.006 0.000 0.216 233 G C 1.114 176.005 174.900 -0.014 0.000 1.126 233 G CA 0.320 45.415 45.100 -0.009 0.000 0.778 233 G HN 0.345 nan 8.290 nan 0.000 0.543 234 E N -0.461 119.734 120.200 -0.008 0.000 2.476 234 E HA 0.204 4.557 4.350 0.006 0.000 0.196 234 E C 0.082 176.674 176.600 -0.013 0.000 1.029 234 E CA -0.370 56.023 56.400 -0.012 0.000 0.896 234 E CB 0.418 30.113 29.700 -0.010 0.000 1.012 234 E HN 0.381 nan 8.360 nan 0.000 0.475 235 I N 1.781 122.339 120.570 -0.020 0.000 2.278 235 I HA 0.017 4.191 4.170 0.006 0.000 0.296 235 I C 0.889 176.975 176.117 -0.051 0.000 1.121 235 I CA 0.001 61.275 61.300 -0.043 0.000 1.267 235 I CB 0.982 38.932 38.000 -0.083 0.000 1.447 235 I HN -0.003 nan 8.210 nan 0.000 0.509 236 S N 5.472 121.159 115.700 -0.021 0.000 2.458 236 S HA 0.140 4.614 4.470 0.006 0.000 0.223 236 S C 0.199 174.854 174.600 0.092 0.000 1.019 236 S CA 0.274 58.498 58.200 0.039 0.000 0.937 236 S CB 0.118 63.362 63.200 0.074 0.000 0.788 236 S HN 0.494 nan 8.310 nan 0.000 0.511 237 L N 0.530 121.725 121.223 -0.047 0.000 2.588 237 L HA 0.706 5.050 4.340 0.006 0.000 0.263 237 L C -1.430 175.224 176.870 -0.360 0.000 0.935 237 L CA -0.497 54.216 54.840 -0.211 0.000 0.891 237 L CB 1.228 43.059 42.059 -0.382 0.000 1.318 237 L HN -0.025 nan 8.230 nan 0.000 0.409 238 A N 4.168 126.687 122.820 -0.502 0.000 2.324 238 A HA 0.901 5.224 4.320 0.006 0.000 0.330 238 A C -1.294 175.718 177.584 -0.954 0.000 1.165 238 A CA -0.534 51.017 52.037 -0.810 0.000 0.813 238 A CB 1.604 19.898 19.000 -1.175 0.000 1.197 238 A HN 0.628 nan 8.150 nan 0.000 0.484 239 V N 1.230 120.570 119.914 -0.956 0.000 2.623 239 V HA 0.652 4.776 4.120 0.006 0.000 0.304 239 V C 0.244 175.802 176.094 -0.893 0.000 1.054 239 V CA -0.376 61.339 62.300 -0.976 0.000 0.882 239 V CB 1.499 32.595 31.823 -1.213 0.000 1.002 239 V HN 1.270 nan 8.190 nan 0.000 0.424 240 A N 4.611 127.072 122.820 -0.599 0.000 2.312 240 A HA 0.923 5.247 4.320 0.006 0.000 0.326 240 A C -1.157 176.168 177.584 -0.432 0.000 1.172 240 A CA -0.249 51.591 52.037 -0.330 0.000 0.821 240 A CB 0.558 19.587 19.000 0.049 0.000 1.166 240 A HN 0.604 nan 8.150 nan 0.000 0.493 241 F N 1.052 120.945 119.950 -0.095 0.000 2.467 241 F HA 0.503 5.032 4.527 0.003 0.000 0.336 241 F C 0.392 176.290 175.800 0.164 0.000 1.123 241 F CA -0.253 57.708 58.000 -0.065 0.000 0.964 241 F CB 2.357 41.147 39.000 -0.351 0.000 1.136 241 F HN 0.446 nan 8.300 nan 0.000 0.447 242 K N 3.374 124.103 120.400 0.548 0.000 2.656 242 K HA 0.288 4.611 4.320 0.006 0.000 0.241 242 K C 0.812 177.615 176.600 0.337 0.000 0.967 242 K CA -0.700 55.819 56.287 0.387 0.000 0.946 242 K CB 2.106 34.744 32.500 0.230 0.000 1.164 242 K HN 0.597 nan 8.250 nan 0.000 0.459 243 R N 0.981 121.610 120.500 0.215 0.000 2.113 243 R HA -0.121 4.223 4.340 0.006 0.000 0.244 243 R C 0.668 176.853 176.300 -0.193 0.000 1.142 243 R CA 2.018 57.954 56.100 -0.274 0.000 0.953 243 R CB 0.131 30.288 30.300 -0.237 0.000 0.860 243 R HN 0.678 nan 8.270 nan 0.000 0.438 244 S N -1.308 114.362 115.700 -0.050 0.000 2.632 244 S HA 0.553 5.027 4.470 0.006 0.000 0.289 244 S C -0.473 174.139 174.600 0.021 0.000 1.115 244 S CA -1.143 57.041 58.200 -0.026 0.000 0.889 244 S CB 2.004 65.189 63.200 -0.025 0.000 1.116 244 S HN 0.102 nan 8.310 nan 0.000 0.486 245 L N 1.127 122.359 121.223 0.015 0.000 2.331 245 L HA 0.703 5.046 4.340 0.006 0.000 0.275 245 L C 0.223 177.100 176.870 0.012 0.000 1.022 245 L CA -1.003 53.848 54.840 0.018 0.000 0.812 245 L CB 1.135 43.191 42.059 -0.006 0.000 1.257 245 L HN 0.540 nan 8.230 nan 0.000 0.435 246 R N 0.130 120.641 120.500 0.017 0.000 2.807 246 R HA 0.270 4.613 4.340 0.006 0.000 0.276 246 R C 0.819 177.127 176.300 0.014 0.000 0.979 246 R CA -0.369 55.742 56.100 0.018 0.000 0.928 246 R CB 1.962 32.279 30.300 0.029 0.000 1.191 246 R HN 0.801 nan 8.270 nan 0.000 0.471 247 S N 0.102 115.811 115.700 0.016 0.000 2.400 247 S HA -0.183 4.290 4.470 0.006 0.000 0.232 247 S C 1.047 175.726 174.600 0.131 0.000 1.025 247 S CA 1.730 59.947 58.200 0.028 0.000 0.993 247 S CB -0.177 63.045 63.200 0.037 0.000 0.808 247 S HN 0.728 nan 8.310 nan 0.000 0.478 248 D N 0.908 121.383 120.400 0.125 0.000 2.349 248 D HA -0.051 4.592 4.640 0.006 0.000 0.224 248 D C 1.422 177.836 176.300 0.190 0.000 1.029 248 D CA 0.115 54.221 54.000 0.177 0.000 0.879 248 D CB -0.322 40.530 40.800 0.088 0.000 0.906 248 D HN 0.472 nan 8.370 nan 0.000 0.528 249 R N 0.154 120.728 120.500 0.123 0.000 2.427 249 R HA 0.310 4.654 4.340 0.006 0.000 0.262 249 R C 1.571 177.925 176.300 0.090 0.000 0.943 249 R CA -0.170 55.998 56.100 0.114 0.000 1.081 249 R CB 0.384 30.735 30.300 0.084 0.000 1.166 249 R HN 0.181 nan 8.270 nan 0.000 0.534 250 L N -0.559 120.662 121.223 -0.004 0.000 2.558 250 L HA 0.045 4.388 4.340 0.006 0.000 0.225 250 L C 1.131 177.876 176.870 -0.208 0.000 1.128 250 L CA 0.726 55.457 54.840 -0.181 0.000 0.868 250 L CB -0.091 41.616 42.059 -0.587 0.000 1.006 250 L HN 0.165 nan 8.230 nan 0.000 0.454 251 Y N -0.708 119.641 120.300 0.082 0.000 2.397 251 Y HA -0.101 4.449 4.550 0.000 0.000 0.292 251 Y C 2.767 178.739 175.900 0.121 0.000 1.115 251 Y CA 0.570 58.724 58.100 0.090 0.000 1.208 251 Y CB -0.074 38.413 38.460 0.045 0.000 1.046 251 Y HN 0.131 nan 8.280 nan 0.000 0.552 252 Q N 0.969 120.901 119.800 0.220 0.000 2.061 252 Q HA -0.175 4.168 4.340 0.006 0.000 0.204 252 Q C -0.927 175.163 176.000 0.150 0.000 0.984 252 Q CA 1.892 57.813 55.803 0.196 0.000 0.846 252 Q CB -1.226 27.613 28.738 0.167 0.000 0.902 252 Q HN 0.295 nan 8.270 nan 0.000 0.421 253 P HA -0.099 nan 4.420 nan 0.000 0.219 253 P C 1.509 178.576 177.300 -0.389 0.000 1.150 253 P CA 0.672 63.688 63.100 -0.139 0.000 0.814 253 P CB -0.177 31.461 31.700 -0.104 0.000 0.787 254 L N -1.374 119.783 121.223 -0.111 0.000 2.005 254 L HA -0.155 4.189 4.340 0.006 0.000 0.207 254 L C 2.392 179.245 176.870 -0.029 0.000 1.072 254 L CA 1.841 56.642 54.840 -0.064 0.000 0.744 254 L CB -1.631 40.489 42.059 0.102 0.000 0.895 254 L HN -0.102 nan 8.230 nan 0.000 0.433 255 Y N 0.445 120.749 120.300 0.007 0.000 2.097 255 Y HA -0.314 4.240 4.550 0.006 0.000 0.282 255 Y C 2.665 178.561 175.900 -0.007 0.000 1.152 255 Y CA 2.276 60.394 58.100 0.030 0.000 1.136 255 Y CB -0.261 38.248 38.460 0.081 0.000 0.975 255 Y HN 0.368 nan 8.280 nan 0.000 0.498 256 E N 0.238 120.426 120.200 -0.021 0.000 2.085 256 E HA -0.197 4.156 4.350 0.006 0.000 0.194 256 E C 2.250 178.758 176.600 -0.154 0.000 0.994 256 E CA 1.415 57.804 56.400 -0.017 0.000 0.801 256 E CB -0.612 29.201 29.700 0.188 0.000 0.743 256 E HN 0.529 nan 8.360 nan 0.000 0.453 257 A N 0.883 123.419 122.820 -0.472 0.000 1.883 257 A HA -0.262 4.062 4.320 0.006 0.000 0.217 257 A C 2.086 179.523 177.584 -0.244 0.000 1.186 257 A CA 1.834 53.568 52.037 -0.505 0.000 0.624 257 A CB -0.798 17.698 19.000 -0.840 0.000 0.822 257 A HN 0.296 nan 8.150 nan 0.000 0.444 258 N N 0.031 118.581 118.700 -0.251 0.000 2.069 258 N HA -0.147 4.596 4.740 0.006 0.000 0.191 258 N C 1.798 177.193 175.510 -0.192 0.000 1.031 258 N CA 1.834 54.771 53.050 -0.188 0.000 0.852 258 N CB -0.380 37.994 38.487 -0.188 0.000 1.018 258 N HN 0.287 nan 8.380 nan 0.000 0.423 259 V N 2.006 121.754 119.914 -0.277 0.000 2.343 259 V HA -0.207 3.917 4.120 0.006 0.000 0.247 259 V C 2.425 178.541 176.094 0.037 0.000 1.051 259 V CA 1.360 63.576 62.300 -0.140 0.000 1.036 259 V CB -0.410 31.348 31.823 -0.109 0.000 0.654 259 V HN 0.300 nan 8.190 nan 0.000 0.451 260 M N -0.947 118.662 119.600 0.015 0.000 2.202 260 M HA -0.250 4.234 4.480 0.006 0.000 0.262 260 M C 2.313 178.560 176.300 -0.088 0.000 1.063 260 M CA 1.846 57.081 55.300 -0.107 0.000 1.097 260 M CB -0.385 32.012 32.600 -0.337 0.000 1.382 260 M HN 0.416 nan 8.290 nan 0.000 0.413 261 Q N 0.175 119.935 119.800 -0.066 0.000 2.033 261 Q HA -0.098 4.245 4.340 0.006 0.000 0.196 261 Q C 2.156 178.145 176.000 -0.018 0.000 0.970 261 Q CA 1.058 56.845 55.803 -0.027 0.000 0.828 261 Q CB -0.221 28.521 28.738 0.007 0.000 0.895 261 Q HN 0.471 nan 8.270 nan 0.000 0.440 262 L N 0.836 122.004 121.223 -0.092 0.000 2.010 262 L HA -0.307 4.036 4.340 0.006 0.000 0.219 262 L C 2.106 178.825 176.870 -0.251 0.000 1.077 262 L CA 1.590 56.221 54.840 -0.350 0.000 0.773 262 L CB -0.227 41.448 42.059 -0.640 0.000 0.892 262 L HN 0.249 nan 8.230 nan 0.000 0.436 263 L N -1.289 119.869 121.223 -0.108 0.000 2.049 263 L HA -0.196 4.148 4.340 0.006 0.000 0.203 263 L C 2.487 179.372 176.870 0.026 0.000 1.074 263 L CA 1.095 55.917 54.840 -0.030 0.000 0.749 263 L CB -0.490 41.669 42.059 0.168 0.000 0.907 263 L HN 0.303 nan 8.230 nan 0.000 0.439 264 L N -0.421 120.841 121.223 0.065 0.000 2.027 264 L HA -0.181 4.162 4.340 0.006 0.000 0.206 264 L C 2.553 179.428 176.870 0.008 0.000 1.074 264 L CA 1.427 56.289 54.840 0.037 0.000 0.745 264 L CB -0.333 41.707 42.059 -0.031 0.000 0.898 264 L HN 0.273 nan 8.230 nan 0.000 0.433 265 E N -0.491 119.712 120.200 0.005 0.000 2.042 265 E HA -0.078 4.275 4.350 0.006 0.000 0.189 265 E C 2.197 178.815 176.600 0.031 0.000 0.974 265 E CA 0.896 57.310 56.400 0.023 0.000 0.806 265 E CB -0.324 29.404 29.700 0.047 0.000 0.769 265 E HN 0.472 nan 8.360 nan 0.000 0.451 266 G N 1.607 110.429 108.800 0.036 0.000 2.394 266 G HA2 -0.195 3.769 3.960 0.006 0.000 0.214 266 G HA3 -0.195 3.769 3.960 0.006 0.000 0.214 266 G C 1.578 176.464 174.900 -0.024 0.000 1.176 266 G CA 0.467 45.606 45.100 0.065 0.000 0.786 266 G HN -0.016 nan 8.290 nan 0.000 0.533 267 K N -0.299 120.039 120.400 -0.104 0.000 2.352 267 K HA 0.324 4.647 4.320 0.006 0.000 0.194 267 K C 1.501 178.064 176.600 -0.061 0.000 1.038 267 K CA 0.135 56.337 56.287 -0.141 0.000 1.023 267 K CB 0.662 32.990 32.500 -0.285 0.000 0.840 267 K HN 0.328 nan 8.250 nan 0.000 0.519 268 L N -0.463 120.746 121.223 -0.024 0.000 3.016 268 L HA 0.237 4.580 4.340 0.006 0.000 0.267 268 L C 0.748 177.622 176.870 0.006 0.000 1.182 268 L CA 0.061 54.902 54.840 0.001 0.000 0.997 268 L CB 0.749 42.823 42.059 0.025 0.000 1.354 268 L HN 0.269 nan 8.230 nan 0.000 0.569 269 G N 0.805 109.608 108.800 0.005 0.000 2.168 269 G HA2 -0.317 3.647 3.960 0.006 0.000 0.263 269 G HA3 -0.317 3.647 3.960 0.006 0.000 0.263 269 G C 0.536 175.441 174.900 0.008 0.000 0.977 269 G CA 0.220 45.325 45.100 0.008 0.000 0.659 269 G HN 0.512 nan 8.290 nan 0.000 0.533 270 A N 0.596 123.420 122.820 0.007 0.000 2.483 270 A HA 0.611 4.935 4.320 0.006 0.000 0.238 270 A C -0.839 176.744 177.584 -0.001 0.000 1.070 270 A CA -0.061 51.975 52.037 -0.001 0.000 0.770 270 A CB 0.164 19.159 19.000 -0.008 0.000 1.008 270 A HN 0.281 nan 8.150 nan 0.000 0.497 271 P HA 0.117 nan 4.420 nan 0.000 0.273 271 P C -0.333 176.944 177.300 -0.038 0.000 1.250 271 P CA -0.665 62.425 63.100 -0.018 0.000 0.793 271 P CB 0.301 31.984 31.700 -0.029 0.000 1.011 272 K N 0.804 121.163 120.400 -0.070 0.000 2.427 272 K HA -0.086 4.237 4.320 0.006 0.000 0.262 272 K C -0.791 175.750 176.600 -0.098 0.000 1.094 272 K CA 0.291 56.490 56.287 -0.146 0.000 1.184 272 K CB -0.396 31.890 32.500 -0.357 0.000 0.796 272 K HN 0.126 nan 8.250 nan 0.000 0.491 273 V N 5.618 125.488 119.914 -0.073 0.000 2.488 273 V HA 0.051 4.174 4.120 0.006 0.000 0.277 273 V C 0.217 176.287 176.094 -0.039 0.000 1.046 273 V CA -0.074 62.187 62.300 -0.065 0.000 0.986 273 V CB 1.246 33.021 31.823 -0.080 0.000 0.989 273 V HN 0.701 nan 8.190 nan 0.000 0.475 274 E N 5.104 125.289 120.200 -0.025 0.000 2.081 274 E HA 0.377 4.731 4.350 0.006 0.000 0.281 274 E C -0.992 175.594 176.600 -0.023 0.000 0.986 274 E CA -0.079 56.324 56.400 0.006 0.000 0.796 274 E CB 1.929 31.685 29.700 0.093 0.000 1.085 274 E HN 0.592 nan 8.360 nan 0.000 0.398 275 F N 2.658 122.508 119.950 -0.168 0.000 2.547 275 F HA 0.240 4.769 4.527 0.004 0.000 0.316 275 F C -0.225 175.441 175.800 -0.224 0.000 1.121 275 F CA -0.635 57.232 58.000 -0.222 0.000 0.911 275 F CB 1.494 40.366 39.000 -0.213 0.000 1.179 275 F HN 0.361 nan 8.300 nan 0.000 0.443 276 E N 3.828 124.071 120.200 0.072 0.000 2.416 276 E HA 0.729 5.082 4.350 0.006 0.000 0.273 276 E C -2.040 174.540 176.600 -0.034 0.000 0.935 276 E CA -1.080 55.318 56.400 -0.003 0.000 0.784 276 E CB 2.804 32.473 29.700 -0.052 0.000 1.301 276 E HN 0.325 nan 8.360 nan 0.000 0.454 277 V N 1.138 121.034 119.914 -0.032 0.000 2.588 277 V HA 0.348 4.471 4.120 0.006 0.000 0.304 277 V C -0.911 175.308 176.094 0.209 0.000 1.042 277 V CA -0.668 61.607 62.300 -0.041 0.000 0.877 277 V CB 1.584 33.267 31.823 -0.234 0.000 0.996 277 V HN 0.649 nan 8.190 nan 0.000 0.425 278 H N 1.770 120.843 119.070 0.005 0.000 2.489 278 H HA 0.655 5.213 4.556 0.004 0.000 0.343 278 H C -0.452 175.100 175.328 0.374 0.000 1.086 278 H CA -0.446 55.722 56.048 0.200 0.000 1.198 278 H CB 2.407 32.349 29.762 0.300 0.000 1.490 278 H HN 0.616 nan 8.280 nan 0.000 0.504 279 T N 2.173 116.958 114.554 0.384 0.000 2.896 279 T HA 0.315 4.668 4.350 0.006 0.000 0.297 279 T C 0.536 175.279 174.700 0.071 0.000 1.108 279 T CA -0.578 61.674 62.100 0.253 0.000 1.004 279 T CB 1.291 70.225 68.868 0.110 0.000 1.159 279 T HN 0.506 nan 8.240 nan 0.000 0.499 280 L N 1.593 122.716 121.223 -0.167 0.000 2.590 280 L HA 0.549 4.893 4.340 0.006 0.000 0.227 280 L C 0.967 177.789 176.870 -0.081 0.000 1.099 280 L CA -0.064 54.678 54.840 -0.163 0.000 0.872 280 L CB 0.449 42.302 42.059 -0.343 0.000 1.088 280 L HN 0.653 nan 8.230 nan 0.000 0.479 281 A N 0.203 122.986 122.820 -0.062 0.000 2.984 281 A HA 0.457 4.780 4.320 0.006 0.000 0.320 281 A C -2.135 175.450 177.584 0.003 0.000 1.142 281 A CA -0.742 51.282 52.037 -0.022 0.000 0.772 281 A CB 0.389 19.366 19.000 -0.039 0.000 1.195 281 A HN -0.141 nan 8.150 nan 0.000 0.459 282 P HA -0.048 nan 4.420 nan 0.000 0.221 282 P C 0.325 177.655 177.300 0.050 0.000 1.155 282 P CA 0.711 63.826 63.100 0.025 0.000 0.812 282 P CB 0.088 31.835 31.700 0.077 0.000 0.801 283 E N 0.511 120.756 120.200 0.074 0.000 2.422 283 E HA 0.178 4.532 4.350 0.006 0.000 0.260 283 E C 0.989 177.616 176.600 0.046 0.000 1.108 283 E CA 0.516 56.963 56.400 0.078 0.000 0.943 283 E CB -0.342 29.399 29.700 0.068 0.000 0.961 283 E HN 0.249 nan 8.360 nan 0.000 0.443 284 G N 1.312 110.140 108.800 0.046 0.000 2.213 284 G HA2 -0.259 3.704 3.960 0.006 0.000 0.236 284 G HA3 -0.259 3.704 3.960 0.006 0.000 0.236 284 G C 0.294 175.211 174.900 0.029 0.000 0.991 284 G CA 0.463 45.582 45.100 0.031 0.000 0.629 284 G HN 1.134 nan 8.290 nan 0.000 0.517 285 T N -1.259 113.316 114.554 0.034 0.000 2.907 285 T HA 0.591 4.945 4.350 0.006 0.000 0.292 285 T C -0.086 174.640 174.700 0.043 0.000 1.043 285 T CA -0.098 62.012 62.100 0.017 0.000 1.003 285 T CB 1.697 70.551 68.868 -0.022 0.000 1.084 285 T HN 0.343 nan 8.240 nan 0.000 0.483 286 N N 1.355 120.071 118.700 0.026 0.000 3.209 286 N HA 0.303 5.046 4.740 0.006 0.000 0.309 286 N C 1.252 176.757 175.510 -0.008 0.000 1.384 286 N CA -0.301 52.784 53.050 0.058 0.000 1.173 286 N CB 0.480 39.000 38.487 0.055 0.000 1.460 286 N HN 0.761 nan 8.380 nan 0.000 0.534 287 A N 0.376 123.152 122.820 -0.074 0.000 1.972 287 A HA -0.069 4.254 4.320 0.006 0.000 0.219 287 A C 1.537 178.973 177.584 -0.245 0.000 1.169 287 A CA 0.845 52.715 52.037 -0.278 0.000 0.635 287 A CB -0.641 18.161 19.000 -0.329 0.000 0.810 287 A HN 0.325 nan 8.150 nan 0.000 0.446 288 F N -0.282 119.669 119.950 0.002 0.000 2.146 288 F HA -0.142 4.389 4.527 0.008 0.000 0.298 288 F C 2.407 178.229 175.800 0.037 0.000 1.096 288 F CA 1.413 59.451 58.000 0.063 0.000 1.275 288 F CB -0.601 38.438 39.000 0.065 0.000 1.008 288 F HN 0.026 nan 8.300 nan 0.000 0.480 289 V N -0.428 119.591 119.914 0.175 0.000 2.295 289 V HA -0.306 3.818 4.120 0.006 0.000 0.246 289 V C 2.269 178.368 176.094 0.008 0.000 1.049 289 V CA 2.436 64.787 62.300 0.085 0.000 1.024 289 V CB -1.179 30.684 31.823 0.066 0.000 0.648 289 V HN 0.378 nan 8.190 nan 0.000 0.447 290 T N -0.933 113.558 114.554 -0.105 0.000 2.759 290 T HA -0.208 4.145 4.350 0.006 0.000 0.269 290 T C 1.513 176.106 174.700 -0.179 0.000 1.042 290 T CA 1.689 63.658 62.100 -0.218 0.000 1.140 290 T CB -0.364 68.213 68.868 -0.486 0.000 0.864 290 T HN 0.473 nan 8.240 nan 0.000 0.455 291 Y N 1.316 121.585 120.300 -0.051 0.000 2.470 291 Y HA 0.256 4.809 4.550 0.004 0.000 0.284 291 Y C 1.854 177.756 175.900 0.004 0.000 1.188 291 Y CA -0.897 57.172 58.100 -0.052 0.000 1.269 291 Y CB -0.407 38.004 38.460 -0.081 0.000 1.094 291 Y HN 0.371 nan 8.280 nan 0.000 0.518 292 E N 0.100 120.389 120.200 0.148 0.000 2.478 292 E HA 0.162 4.515 4.350 0.006 0.000 0.194 292 E C 0.981 177.635 176.600 0.090 0.000 1.045 292 E CA -0.039 56.431 56.400 0.116 0.000 0.868 292 E CB 0.162 29.921 29.700 0.099 0.000 0.885 292 E HN 0.282 nan 8.360 nan 0.000 0.505 293 A N 1.692 124.564 122.820 0.087 0.000 2.565 293 A HA 0.271 4.594 4.320 0.006 0.000 0.237 293 A C 0.471 178.095 177.584 0.067 0.000 1.053 293 A CA 0.235 52.316 52.037 0.072 0.000 0.755 293 A CB 0.082 19.129 19.000 0.077 0.000 0.980 293 A HN 0.240 nan 8.150 nan 0.000 0.506 294 A N 3.071 125.925 122.820 0.056 0.000 2.498 294 A HA 0.449 4.773 4.320 0.006 0.000 0.239 294 A C 1.034 178.649 177.584 0.051 0.000 1.068 294 A CA 0.540 52.606 52.037 0.049 0.000 0.766 294 A CB -0.171 18.847 19.000 0.031 0.000 1.003 294 A HN 1.676 nan 8.150 nan 0.000 0.497 295 S N 1.127 116.859 115.700 0.054 0.000 2.642 295 S HA 0.004 4.478 4.470 0.006 0.000 0.308 295 S C 1.279 175.917 174.600 0.063 0.000 1.255 295 S CA -0.037 58.197 58.200 0.057 0.000 1.057 295 S CB -0.336 62.909 63.200 0.075 0.000 0.785 295 S HN 0.531 nan 8.310 nan 0.000 0.500 296 L N 4.494 125.765 121.223 0.081 0.000 2.131 296 L HA -0.006 4.337 4.340 0.006 0.000 0.206 296 L C 1.853 178.792 176.870 0.116 0.000 1.087 296 L CA 1.094 55.989 54.840 0.092 0.000 0.767 296 L CB -0.461 41.664 42.059 0.110 0.000 0.917 296 L HN 0.800 nan 8.230 nan 0.000 0.441 297 Y N 0.806 121.110 120.300 0.008 0.000 2.519 297 Y HA 0.043 4.596 4.550 0.006 0.000 0.287 297 Y C 2.168 178.071 175.900 0.004 0.000 1.128 297 Y CA 0.567 58.671 58.100 0.008 0.000 1.282 297 Y CB -0.103 38.357 38.460 -0.000 0.000 1.027 297 Y HN 0.019 nan 8.280 nan 0.000 0.551 298 G N 0.215 109.046 108.800 0.053 0.000 2.414 298 G HA2 -0.220 3.743 3.960 0.006 0.000 0.215 298 G HA3 -0.220 3.743 3.960 0.006 0.000 0.215 298 G C 1.631 176.490 174.900 -0.068 0.000 1.188 298 G CA 1.053 46.144 45.100 -0.014 0.000 0.783 298 G HN 0.383 nan 8.290 nan 0.000 0.537 299 L N 0.923 122.123 121.223 -0.038 0.000 2.043 299 L HA -0.156 4.187 4.340 0.006 0.000 0.212 299 L C 3.412 180.230 176.870 -0.086 0.000 1.075 299 L CA 1.293 56.105 54.840 -0.046 0.000 0.752 299 L CB -0.504 41.548 42.059 -0.011 0.000 0.891 299 L HN 0.310 nan 8.230 nan 0.000 0.432 300 A N -0.597 122.146 122.820 -0.128 0.000 1.902 300 A HA -0.167 4.157 4.320 0.006 0.000 0.217 300 A C 2.253 179.687 177.584 -0.250 0.000 1.181 300 A CA 1.417 53.350 52.037 -0.174 0.000 0.623 300 A CB -0.289 18.594 19.000 -0.195 0.000 0.818 300 A HN 0.365 nan 8.150 nan 0.000 0.443 301 E N -1.162 118.825 120.200 -0.355 0.000 2.107 301 E HA 0.052 4.405 4.350 0.006 0.000 0.191 301 E C 1.339 177.851 176.600 -0.147 0.000 0.982 301 E CA 0.868 57.103 56.400 -0.275 0.000 0.809 301 E CB -0.519 29.004 29.700 -0.295 0.000 0.756 301 E HN 0.827 nan 8.360 nan 0.000 0.459 302 G N 2.773 111.499 108.800 -0.122 0.000 2.298 302 G HA2 -0.319 3.644 3.960 0.006 0.000 0.287 302 G HA3 -0.319 3.644 3.960 0.006 0.000 0.287 302 G C 0.113 174.971 174.900 -0.070 0.000 1.075 302 G CA 0.633 45.684 45.100 -0.082 0.000 0.960 302 G HN 0.126 nan 8.290 nan 0.000 0.502 303 R N -0.374 120.081 120.500 -0.075 0.000 2.668 303 R HA 0.551 4.894 4.340 0.006 0.000 0.268 303 R C 1.982 178.244 176.300 -0.063 0.000 1.232 303 R CA 0.107 56.171 56.100 -0.060 0.000 1.166 303 R CB 0.086 30.355 30.300 -0.052 0.000 1.179 303 R HN 0.276 nan 8.270 nan 0.000 0.606 304 S N -0.452 115.216 115.700 -0.053 0.000 2.382 304 S HA -0.049 4.424 4.470 0.006 0.000 0.228 304 S C 0.433 174.984 174.600 -0.081 0.000 1.027 304 S CA 1.154 59.322 58.200 -0.053 0.000 0.991 304 S CB 0.075 63.254 63.200 -0.035 0.000 0.823 304 S HN 0.600 nan 8.310 nan 0.000 0.469 305 A N 1.027 123.773 122.820 -0.124 0.000 2.343 305 A HA 0.688 5.012 4.320 0.006 0.000 0.308 305 A C -0.945 176.427 177.584 -0.353 0.000 1.092 305 A CA -0.569 51.331 52.037 -0.227 0.000 0.751 305 A CB 1.842 20.697 19.000 -0.241 0.000 1.203 305 A HN 0.217 nan 8.150 nan 0.000 0.452 306 V N 3.459 123.187 119.914 -0.309 0.000 2.435 306 V HA 0.387 4.510 4.120 0.006 0.000 0.290 306 V C -0.193 175.704 176.094 -0.329 0.000 1.030 306 V CA -0.371 61.773 62.300 -0.260 0.000 0.881 306 V CB 1.123 32.879 31.823 -0.112 0.000 0.983 306 V HN 1.018 nan 8.190 nan 0.000 0.445 307 H N 2.450 121.527 119.070 0.012 0.000 2.559 307 H HA 0.607 5.166 4.556 0.005 0.000 0.343 307 H C 0.140 175.479 175.328 0.018 0.000 1.209 307 H CA -0.923 55.135 56.048 0.016 0.000 1.287 307 H CB 0.878 30.649 29.762 0.016 0.000 1.650 307 H HN 0.489 nan 8.280 nan 0.000 0.567 308 R N 0.265 120.864 120.500 0.166 0.000 2.643 308 R HA 0.189 4.532 4.340 0.006 0.000 0.270 308 R C 0.788 177.129 176.300 0.068 0.000 1.061 308 R CA 0.262 56.420 56.100 0.097 0.000 1.107 308 R CB 0.575 30.926 30.300 0.085 0.000 0.999 308 R HN 0.809 nan 8.270 nan 0.000 0.460 309 A N 3.786 126.624 122.820 0.030 0.000 1.898 309 A HA -0.034 4.290 4.320 0.006 0.000 0.216 309 A C 0.861 178.392 177.584 -0.088 0.000 1.181 309 A CA 0.998 53.014 52.037 -0.034 0.000 0.620 309 A CB 0.050 19.016 19.000 -0.058 0.000 0.819 309 A HN 0.425 nan 8.150 nan 0.000 0.442 310 I N 0.149 120.675 120.570 -0.074 0.000 2.362 310 I HA 0.212 4.385 4.170 0.006 0.000 0.289 310 I C 1.414 177.512 176.117 -0.031 0.000 0.994 310 I CA -0.335 60.891 61.300 -0.123 0.000 1.158 310 I CB 1.423 39.245 38.000 -0.296 0.000 1.315 310 I HN 0.531 nan 8.210 nan 0.000 0.451 311 R N 4.641 125.135 120.500 -0.010 0.000 2.161 311 R HA 0.191 4.534 4.340 0.006 0.000 0.213 311 R C 0.237 176.561 176.300 0.041 0.000 1.055 311 R CA 0.607 56.723 56.100 0.027 0.000 0.996 311 R CB 0.757 31.074 30.300 0.028 0.000 0.901 311 R HN 0.690 nan 8.270 nan 0.000 0.456 312 E N -0.149 120.062 120.200 0.018 0.000 2.389 312 E HA 0.203 4.557 4.350 0.006 0.000 0.281 312 E C -2.190 174.432 176.600 0.036 0.000 1.072 312 E CA -0.791 55.650 56.400 0.068 0.000 0.845 312 E CB 1.479 31.227 29.700 0.081 0.000 1.239 312 E HN 0.063 nan 8.360 nan 0.000 0.434 313 L N 4.294 125.581 121.223 0.106 0.000 2.283 313 L HA 0.432 4.776 4.340 0.006 0.000 0.281 313 L C -1.632 175.363 176.870 0.208 0.000 1.033 313 L CA -0.413 54.459 54.840 0.053 0.000 0.848 313 L CB 0.391 42.368 42.059 -0.137 0.000 1.226 313 L HN 0.478 nan 8.230 nan 0.000 0.429 314 Y N 4.876 125.191 120.300 0.025 0.000 2.323 314 Y HA 0.606 5.161 4.550 0.008 0.000 0.331 314 Y C -0.847 175.071 175.900 0.029 0.000 1.092 314 Y CA -1.128 56.963 58.100 -0.016 0.000 1.150 314 Y CB 1.539 39.840 38.460 -0.264 0.000 1.200 314 Y HN 0.292 nan 8.280 nan 0.000 0.472 315 V N 9.265 128.947 119.914 -0.387 0.000 2.266 315 V HA 0.307 4.431 4.120 0.006 0.000 0.271 315 V C -2.296 173.446 176.094 -0.586 0.000 1.032 315 V CA -1.804 60.305 62.300 -0.320 0.000 0.806 315 V CB 0.789 32.606 31.823 -0.010 0.000 1.052 315 V HN 0.685 nan 8.190 nan 0.000 0.449 316 P HA 0.237 nan 4.420 nan 0.000 0.271 316 P C -2.239 175.011 177.300 -0.083 0.000 1.233 316 P CA -1.387 61.413 63.100 -0.500 0.000 0.764 316 P CB 1.208 32.761 31.700 -0.244 0.000 0.825 317 P HA 0.003 nan 4.420 nan 0.000 0.226 317 P C 0.310 177.670 177.300 0.101 0.000 1.161 317 P CA 1.073 64.204 63.100 0.052 0.000 0.804 317 P CB 0.389 32.120 31.700 0.051 0.000 0.829 318 T N -5.748 108.828 114.554 0.036 0.000 2.821 318 T HA 0.664 5.018 4.350 0.006 0.000 0.306 318 T C 0.865 175.442 174.700 -0.206 0.000 1.313 318 T CA -0.172 61.937 62.100 0.015 0.000 1.012 318 T CB 1.425 70.320 68.868 0.046 0.000 1.298 318 T HN -0.113 nan 8.240 nan 0.000 0.502 319 A N 0.983 123.685 122.820 -0.197 0.000 1.930 319 A HA 0.338 4.661 4.320 0.006 0.000 0.217 319 A C 2.553 180.084 177.584 -0.088 0.000 1.175 319 A CA 1.950 53.810 52.037 -0.295 0.000 0.627 319 A CB -1.459 17.505 19.000 -0.061 0.000 0.815 319 A HN 1.460 nan 8.150 nan 0.000 0.443 320 A N 0.056 122.892 122.820 0.028 0.000 1.883 320 A HA -0.262 4.061 4.320 0.006 0.000 0.217 320 A C 1.832 179.521 177.584 0.174 0.000 1.186 320 A CA 2.281 54.419 52.037 0.168 0.000 0.624 320 A CB -0.838 18.237 19.000 0.125 0.000 0.822 320 A HN 0.544 nan 8.150 nan 0.000 0.444 321 D N -0.878 119.581 120.400 0.097 0.000 2.104 321 D HA -0.159 4.485 4.640 0.006 0.000 0.194 321 D C 1.819 178.195 176.300 0.128 0.000 0.994 321 D CA 1.386 55.462 54.000 0.127 0.000 0.830 321 D CB -0.162 40.720 40.800 0.137 0.000 0.959 321 D HN 0.279 nan 8.370 nan 0.000 0.452 322 L N 0.492 121.749 121.223 0.058 0.000 2.013 322 L HA -0.147 4.196 4.340 0.006 0.000 0.212 322 L C 2.111 178.988 176.870 0.011 0.000 1.073 322 L CA 2.351 57.233 54.840 0.071 0.000 0.753 322 L CB -1.010 41.027 42.059 -0.037 0.000 0.890 322 L HN 0.084 nan 8.230 nan 0.000 0.432 323 A N -0.424 122.370 122.820 -0.043 0.000 1.883 323 A HA -0.240 4.084 4.320 0.006 0.000 0.217 323 A C 2.419 179.889 177.584 -0.190 0.000 1.186 323 A CA 1.981 53.887 52.037 -0.219 0.000 0.624 323 A CB -0.624 18.114 19.000 -0.436 0.000 0.822 323 A HN 0.534 nan 8.150 nan 0.000 0.444 324 R N -1.091 119.465 120.500 0.094 0.000 2.091 324 R HA -0.160 4.184 4.340 0.006 0.000 0.238 324 R C 2.545 178.945 176.300 0.165 0.000 1.136 324 R CA 1.709 57.968 56.100 0.266 0.000 0.959 324 R CB -0.326 30.159 30.300 0.308 0.000 0.856 324 R HN 0.617 nan 8.270 nan 0.000 0.437 325 R N 0.039 120.577 120.500 0.064 0.000 2.081 325 R HA -0.172 4.171 4.340 0.006 0.000 0.235 325 R C 2.082 178.427 176.300 0.075 0.000 1.131 325 R CA 1.507 57.602 56.100 -0.009 0.000 0.960 325 R CB -0.352 29.795 30.300 -0.254 0.000 0.856 325 R HN 0.123 nan 8.270 nan 0.000 0.436 326 F N 0.697 120.547 119.950 -0.166 0.000 2.134 326 F HA -0.133 4.398 4.527 0.008 0.000 0.299 326 F C 1.557 177.299 175.800 -0.096 0.000 1.097 326 F CA 1.072 58.965 58.000 -0.178 0.000 1.264 326 F CB -0.689 38.138 39.000 -0.287 0.000 1.001 326 F HN -0.049 nan 8.300 nan 0.000 0.479 327 F N 0.588 120.537 119.950 -0.003 0.000 2.091 327 F HA -0.180 4.351 4.527 0.007 0.000 0.299 327 F C 2.682 178.452 175.800 -0.049 0.000 1.103 327 F CA 1.361 59.325 58.000 -0.059 0.000 1.228 327 F CB -1.667 37.399 39.000 0.110 0.000 0.984 327 F HN 0.041 nan 8.300 nan 0.000 0.477 328 A N -0.665 122.277 122.820 0.203 0.000 1.933 328 A HA -0.210 4.113 4.320 0.006 0.000 0.218 328 A C 2.153 179.767 177.584 0.050 0.000 1.175 328 A CA 1.359 53.463 52.037 0.112 0.000 0.628 328 A CB -1.404 17.658 19.000 0.102 0.000 0.814 328 A HN 0.381 nan 8.150 nan 0.000 0.444 329 F N 0.617 120.533 119.950 -0.057 0.000 2.102 329 F HA -0.140 4.391 4.527 0.008 0.000 0.298 329 F C 1.905 177.583 175.800 -0.202 0.000 1.105 329 F CA 1.756 59.704 58.000 -0.085 0.000 1.239 329 F CB -0.210 38.789 39.000 -0.003 0.000 0.991 329 F HN 0.145 nan 8.300 nan 0.000 0.474 330 L N 0.097 121.132 121.223 -0.313 0.000 2.017 330 L HA -0.258 4.085 4.340 0.006 0.000 0.208 330 L C 2.245 178.754 176.870 -0.602 0.000 1.073 330 L CA 1.850 56.236 54.840 -0.755 0.000 0.745 330 L CB -1.041 40.106 42.059 -1.520 0.000 0.894 330 L HN 0.229 nan 8.230 nan 0.000 0.432 331 N N -0.012 118.525 118.700 -0.273 0.000 2.104 331 N HA -0.272 4.471 4.740 0.006 0.000 0.190 331 N C 1.809 177.281 175.510 -0.064 0.000 1.024 331 N CA 1.707 54.777 53.050 0.033 0.000 0.853 331 N CB 0.079 38.616 38.487 0.084 0.000 1.008 331 N HN 0.368 nan 8.380 nan 0.000 0.424 332 E N -0.332 119.762 120.200 -0.176 0.000 2.033 332 E HA -0.154 4.199 4.350 0.006 0.000 0.189 332 E C 2.109 178.540 176.600 -0.282 0.000 0.979 332 E CA 0.514 56.794 56.400 -0.200 0.000 0.802 332 E CB -0.128 29.454 29.700 -0.198 0.000 0.763 332 E HN 0.171 nan 8.360 nan 0.000 0.449 333 R N -0.164 120.029 120.500 -0.511 0.000 2.120 333 R HA -0.065 4.278 4.340 0.006 0.000 0.234 333 R C 1.937 178.076 176.300 -0.269 0.000 1.123 333 R CA 1.461 57.265 56.100 -0.494 0.000 0.975 333 R CB -0.042 29.744 30.300 -0.856 0.000 0.866 333 R HN 0.275 nan 8.270 nan 0.000 0.446 334 M N 0.561 120.036 119.600 -0.209 0.000 2.558 334 M HA 0.023 4.506 4.480 0.006 0.000 0.255 334 M C 1.351 177.644 176.300 -0.011 0.000 1.113 334 M CA 0.832 56.095 55.300 -0.062 0.000 1.097 334 M CB -0.387 32.254 32.600 0.069 0.000 1.426 334 M HN 0.134 nan 8.290 nan 0.000 0.488 335 E N 1.064 121.243 120.200 -0.036 0.000 2.086 335 E HA -0.215 4.139 4.350 0.006 0.000 0.205 335 E C 2.046 178.626 176.600 -0.033 0.000 1.027 335 E CA 1.439 57.821 56.400 -0.030 0.000 0.830 335 E CB -0.544 29.127 29.700 -0.049 0.000 0.751 335 E HN 0.483 nan 8.360 nan 0.000 0.456 336 L N 0.687 121.878 121.223 -0.053 0.000 2.349 336 L HA -0.128 4.216 4.340 0.006 0.000 0.220 336 L C 0.965 177.816 176.870 -0.032 0.000 1.130 336 L CA 0.379 55.191 54.840 -0.047 0.000 0.791 336 L CB -0.217 41.803 42.059 -0.065 0.000 0.918 336 L HN -0.140 nan 8.230 nan 0.000 0.444 337 V N 0.400 120.300 119.914 -0.023 0.000 2.432 337 V HA 0.127 4.251 4.120 0.006 0.000 0.275 337 V C 0.242 176.334 176.094 -0.004 0.000 1.043 337 V CA -0.727 61.567 62.300 -0.010 0.000 0.925 337 V CB 1.219 33.043 31.823 0.000 0.000 0.985 337 V HN 0.162 nan 8.190 nan 0.000 0.466 338 N N 3.602 122.298 118.700 -0.007 0.000 2.475 338 N HA 0.250 4.993 4.740 0.006 0.000 0.267 338 N C 0.500 176.007 175.510 -0.006 0.000 1.169 338 N CA 0.546 53.591 53.050 -0.008 0.000 0.947 338 N CB 1.393 39.873 38.487 -0.010 0.000 1.061 338 N HN 0.846 nan 8.380 nan 0.000 0.466 339 G N 0.000 108.795 108.800 -0.008 0.000 5.446 339 G HA2 0.000 3.963 3.960 0.006 0.000 0.244 339 G HA3 0.000 3.963 3.960 0.006 0.000 0.244 339 G CA 0.000 45.094 45.100 -0.009 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925