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 3ot9_1_B DATA FIRST_RESID 3 DATA SEQUENCE KYKRIFLVVM DSVGIGEAPD AEQFGDLGSD TIGHIAEHMN GLQMPNMVKL DATA SEQUENCE GLGNIREMKG ISKVEKPLGY YTKMQEKSTG KDXMTGHWEI MGLYIDTPFQ DATA SEQUENCE VFPEGFPKEL LDELEEKTGR KIIGNKPASG TEILDELGQE QMETGSLIVY DATA SEQUENCE TSADSVLQIA AHEEVVPLDE LYKICKIARE LTLDEKYMVG RVIARPFVGE DATA SEQUENCE PGNFTRTPNR HDYALKPFGR TVMNELKDSD YDVIAIGKIS DIYDGEGVTE DATA SEQUENCE SLRTKSNMDG MDKLVDTLNM DFTGLSFLNL VDFDALFGHR RDPQGYGEAL DATA SEQUENCE QEYDARLPEV FAKLKEDDLL LITADHGNDP IHPGTDHTRE YVPLLAYSPS DATA SEQUENCE MKEGGQELPL RQTFADIGAT VAENFGVKMP EYGTSFLNEL 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.271 176.600 -0.549 0.000 0.988 3 K CA 0.000 56.003 56.287 -0.474 0.000 0.838 3 K CB 0.000 32.129 32.500 -0.618 0.000 1.064 4 Y N 2.646 122.793 120.300 -0.255 0.000 2.320 4 Y HA 0.293 4.844 4.550 0.002 0.000 0.334 4 Y C 1.120 176.909 175.900 -0.185 0.000 1.055 4 Y CA -0.253 57.722 58.100 -0.208 0.000 1.143 4 Y CB 1.765 40.095 38.460 -0.218 0.000 1.193 4 Y HN 0.137 nan 8.280 nan 0.000 0.477 5 K N 2.484 122.947 120.400 0.105 0.000 2.103 5 K HA 0.087 4.408 4.320 0.002 0.000 0.204 5 K C -0.179 176.550 176.600 0.215 0.000 1.052 5 K CA 1.046 57.425 56.287 0.153 0.000 0.945 5 K CB 0.314 32.849 32.500 0.059 0.000 0.722 5 K HN 0.668 nan 8.250 nan 0.000 0.443 6 R N 0.492 121.050 120.500 0.097 0.000 2.621 6 R HA 0.436 4.777 4.340 0.002 0.000 0.284 6 R C -1.057 175.244 176.300 0.002 0.000 0.998 6 R CA -0.616 55.443 56.100 -0.069 0.000 0.895 6 R CB 2.033 32.027 30.300 -0.511 0.000 1.195 6 R HN 0.026 nan 8.270 nan 0.000 0.450 7 I N 2.967 123.542 120.570 0.009 0.000 2.406 7 I HA 0.364 4.535 4.170 0.002 0.000 0.290 7 I C -0.916 175.098 176.117 -0.172 0.000 0.999 7 I CA -0.706 60.576 61.300 -0.030 0.000 1.124 7 I CB 1.373 39.400 38.000 0.045 0.000 1.289 7 I HN 0.402 nan 8.210 nan 0.000 0.441 8 F N 6.920 126.945 119.950 0.125 0.000 2.361 8 F HA 0.420 4.948 4.527 0.002 0.000 0.364 8 F C -0.258 175.601 175.800 0.099 0.000 1.117 8 F CA -0.700 57.394 58.000 0.156 0.000 1.071 8 F CB 1.390 40.495 39.000 0.175 0.000 1.188 8 F HN 0.224 nan 8.300 nan 0.000 0.464 9 L N 5.416 126.751 121.223 0.187 0.000 2.305 9 L HA 0.741 5.082 4.340 0.002 0.000 0.284 9 L C -1.191 175.826 176.870 0.245 0.000 1.013 9 L CA -0.614 54.273 54.840 0.077 0.000 0.819 9 L CB 1.423 43.305 42.059 -0.294 0.000 1.227 9 L HN 0.314 nan 8.230 nan 0.000 0.417 10 V N 6.132 126.189 119.914 0.238 0.000 2.378 10 V HA 0.424 4.545 4.120 0.002 0.000 0.288 10 V C -0.327 175.893 176.094 0.211 0.000 1.016 10 V CA -0.702 61.762 62.300 0.273 0.000 0.840 10 V CB 1.758 33.741 31.823 0.268 0.000 0.994 10 V HN 0.512 nan 8.190 nan 0.000 0.431 11 V N 6.724 126.793 119.914 0.258 0.000 2.348 11 V HA 0.347 4.468 4.120 0.002 0.000 0.270 11 V C 0.333 176.483 176.094 0.093 0.000 1.037 11 V CA -0.271 62.114 62.300 0.140 0.000 0.872 11 V CB 1.300 33.229 31.823 0.177 0.000 1.002 11 V HN 0.842 nan 8.190 nan 0.000 0.464 12 M N 4.525 124.122 119.600 -0.004 0.000 2.383 12 M HA 0.231 4.712 4.480 0.002 0.000 0.337 12 M C 0.214 176.517 176.300 0.005 0.000 1.422 12 M CA -0.025 55.273 55.300 -0.002 0.000 1.333 12 M CB 0.012 32.430 32.600 -0.304 0.000 1.488 12 M HN 0.526 nan 8.290 nan 0.000 0.454 13 D N 2.872 123.358 120.400 0.143 0.000 2.434 13 D HA -0.023 4.618 4.640 0.002 0.000 0.252 13 D C 0.686 176.939 176.300 -0.079 0.000 1.185 13 D CA 1.185 55.187 54.000 0.004 0.000 0.886 13 D CB 0.683 41.525 40.800 0.070 0.000 1.148 13 D HN 0.957 nan 8.370 nan 0.000 0.483 14 S N 1.053 116.499 115.700 -0.423 0.000 2.857 14 S HA -0.206 4.265 4.470 0.002 0.000 0.268 14 S C 0.249 174.767 174.600 -0.136 0.000 1.297 14 S CA 0.703 58.662 58.200 -0.401 0.000 1.280 14 S CB -2.008 61.145 63.200 -0.080 0.000 1.562 14 S HN 0.278 nan 8.310 nan 0.000 0.661 15 V N 2.919 122.732 119.914 -0.168 0.000 2.149 15 V HA 0.574 4.695 4.120 0.002 0.000 0.245 15 V C 1.476 177.462 176.094 -0.180 0.000 1.349 15 V CA 0.170 62.361 62.300 -0.181 0.000 1.289 15 V CB -0.604 31.017 31.823 -0.337 0.000 1.401 15 V HN 0.723 nan 8.190 nan 0.000 0.501 16 G N 2.220 110.933 108.800 -0.144 0.000 2.539 16 G HA2 0.491 4.452 3.960 0.002 0.000 0.258 16 G HA3 0.491 4.452 3.960 0.002 0.000 0.258 16 G C 0.091 174.931 174.900 -0.100 0.000 1.202 16 G CA -0.446 44.592 45.100 -0.103 0.000 0.851 16 G HN 0.619 nan 8.290 nan 0.000 0.556 17 I N 0.649 121.195 120.570 -0.041 0.000 3.569 17 I HA 0.499 4.670 4.170 0.002 0.000 0.334 17 I C 0.520 176.641 176.117 0.007 0.000 1.570 17 I CA 0.538 61.813 61.300 -0.042 0.000 1.082 17 I CB -0.241 37.732 38.000 -0.046 0.000 1.323 17 I HN 0.961 nan 8.210 nan 0.000 0.489 18 G N 1.616 110.421 108.800 0.008 0.000 2.528 18 G HA2 -0.084 3.878 3.960 0.002 0.000 0.681 18 G HA3 -0.084 3.878 3.960 0.002 0.000 0.681 18 G C -0.713 174.229 174.900 0.070 0.000 1.340 18 G CA -0.562 44.553 45.100 0.026 0.000 0.855 18 G HN 0.477 nan 8.290 nan 0.000 0.649 19 E N 0.702 120.909 120.200 0.011 0.000 2.502 19 E HA 0.422 4.774 4.350 0.002 0.000 0.261 19 E C 0.803 177.328 176.600 -0.125 0.000 0.974 19 E CA 0.259 56.633 56.400 -0.044 0.000 0.936 19 E CB 0.861 30.555 29.700 -0.010 0.000 0.926 19 E HN 1.558 nan 8.360 nan 0.000 0.459 20 A N 4.163 126.806 122.820 -0.296 0.000 2.313 20 A HA 0.269 4.590 4.320 0.002 0.000 0.261 20 A C -1.503 175.913 177.584 -0.280 0.000 1.090 20 A CA -1.382 50.307 52.037 -0.580 0.000 0.807 20 A CB 0.042 18.744 19.000 -0.498 0.000 1.055 20 A HN 0.639 nan 8.150 nan 0.000 0.492 21 P HA -0.124 nan 4.420 nan 0.000 0.219 21 P C 0.147 177.442 177.300 -0.009 0.000 1.146 21 P CA 1.688 64.756 63.100 -0.054 0.000 0.808 21 P CB 0.026 31.722 31.700 -0.008 0.000 0.779 22 D N -1.801 118.597 120.400 -0.003 0.000 2.427 22 D HA 0.191 4.832 4.640 0.002 0.000 0.224 22 D C 1.370 177.793 176.300 0.204 0.000 1.157 22 D CA -0.294 53.763 54.000 0.095 0.000 0.828 22 D CB -0.750 40.131 40.800 0.136 0.000 0.974 22 D HN 0.003 nan 8.370 nan 0.000 0.498 23 A N 0.946 123.830 122.820 0.107 0.000 1.978 23 A HA -0.252 4.069 4.320 0.002 0.000 0.220 23 A C 2.101 179.812 177.584 0.211 0.000 1.170 23 A CA 1.563 53.683 52.037 0.138 0.000 0.636 23 A CB -0.656 18.356 19.000 0.020 0.000 0.810 23 A HN 0.364 nan 8.150 nan 0.000 0.448 24 E N 0.166 120.446 120.200 0.133 0.000 2.118 24 E HA -0.288 4.063 4.350 0.002 0.000 0.195 24 E C 2.176 178.819 176.600 0.072 0.000 0.992 24 E CA 1.475 57.931 56.400 0.095 0.000 0.804 24 E CB -0.198 29.536 29.700 0.055 0.000 0.741 24 E HN 0.898 nan 8.360 nan 0.000 0.458 25 Q N -0.886 118.933 119.800 0.032 0.000 2.488 25 Q HA -0.117 4.224 4.340 0.002 0.000 0.211 25 Q C 0.952 176.788 176.000 -0.272 0.000 0.967 25 Q CA 0.882 56.599 55.803 -0.143 0.000 0.926 25 Q CB -0.051 28.539 28.738 -0.247 0.000 0.992 25 Q HN 0.334 nan 8.270 nan 0.000 0.506 26 F N 0.207 120.151 119.950 -0.010 0.000 2.695 26 F HA 0.392 4.919 4.527 0.001 0.000 0.303 26 F C 1.356 177.169 175.800 0.021 0.000 1.091 26 F CA 0.240 58.235 58.000 -0.009 0.000 1.300 26 F CB 0.956 39.943 39.000 -0.022 0.000 1.071 26 F HN 0.210 nan 8.300 nan 0.000 0.578 27 G N 0.743 109.655 108.800 0.186 0.000 2.176 27 G HA2 -0.272 3.689 3.960 0.002 0.000 0.252 27 G HA3 -0.272 3.689 3.960 0.002 0.000 0.252 27 G C 0.239 175.292 174.900 0.254 0.000 1.024 27 G CA 0.473 45.676 45.100 0.171 0.000 0.755 27 G HN 0.333 nan 8.290 nan 0.000 0.507 28 D N -0.031 120.495 120.400 0.209 0.000 2.424 28 D HA 0.199 4.840 4.640 0.002 0.000 0.220 28 D C 1.582 177.954 176.300 0.121 0.000 1.150 28 D CA -0.265 53.801 54.000 0.110 0.000 0.831 28 D CB 0.197 40.964 40.800 -0.055 0.000 0.981 28 D HN 0.492 nan 8.370 nan 0.000 0.500 29 L N 0.178 121.495 121.223 0.156 0.000 2.559 29 L HA 0.131 4.472 4.340 0.002 0.000 0.282 29 L C 1.736 178.706 176.870 0.168 0.000 1.232 29 L CA 0.819 55.735 54.840 0.126 0.000 0.885 29 L CB 0.324 42.444 42.059 0.101 0.000 1.131 29 L HN 0.299 nan 8.230 nan 0.000 0.498 30 G N 1.558 110.438 108.800 0.132 0.000 2.179 30 G HA2 -0.303 3.658 3.960 0.002 0.000 0.260 30 G HA3 -0.303 3.658 3.960 0.002 0.000 0.260 30 G C 0.338 175.374 174.900 0.227 0.000 0.977 30 G CA 0.285 45.488 45.100 0.172 0.000 0.641 30 G HN 0.802 nan 8.290 nan 0.000 0.533 31 S N -0.120 115.665 115.700 0.142 0.000 2.562 31 S HA 0.502 4.974 4.470 0.002 0.000 0.281 31 S C -0.263 174.312 174.600 -0.041 0.000 1.333 31 S CA 0.534 58.773 58.200 0.066 0.000 1.052 31 S CB 2.144 65.246 63.200 -0.163 0.000 0.884 31 S HN 0.695 nan 8.310 nan 0.000 0.506 32 D N 1.071 121.401 120.400 -0.117 0.000 2.492 32 D HA 0.201 4.842 4.640 0.002 0.000 0.229 32 D C 0.659 176.802 176.300 -0.260 0.000 1.345 32 D CA -0.347 53.471 54.000 -0.302 0.000 0.912 32 D CB 0.479 40.895 40.800 -0.640 0.000 1.526 32 D HN 0.470 nan 8.370 nan 0.000 0.505 33 T N 2.138 116.588 114.554 -0.173 0.000 2.588 33 T HA -0.061 4.290 4.350 0.002 0.000 0.261 33 T C 2.123 176.651 174.700 -0.286 0.000 1.069 33 T CA 1.228 63.200 62.100 -0.212 0.000 1.172 33 T CB -0.067 68.675 68.868 -0.211 0.000 0.863 33 T HN 0.457 nan 8.240 nan 0.000 0.408 34 I N 1.184 121.598 120.570 -0.261 0.000 2.179 34 I HA -0.111 4.060 4.170 0.002 0.000 0.242 34 I C 2.913 178.924 176.117 -0.177 0.000 1.088 34 I CA 1.360 62.518 61.300 -0.236 0.000 1.357 34 I CB -0.856 37.035 38.000 -0.182 0.000 1.051 34 I HN 0.345 nan 8.210 nan 0.000 0.409 35 G N -0.205 108.484 108.800 -0.186 0.000 2.446 35 G HA2 -0.265 3.696 3.960 0.002 0.000 0.217 35 G HA3 -0.265 3.696 3.960 0.002 0.000 0.217 35 G C 1.444 176.290 174.900 -0.090 0.000 1.168 35 G CA 1.002 46.002 45.100 -0.167 0.000 0.771 35 G HN 0.473 nan 8.290 nan 0.000 0.551 36 H N -0.314 118.717 119.070 -0.064 0.000 2.428 36 H HA 0.150 4.707 4.556 0.002 0.000 0.296 36 H C 2.600 177.908 175.328 -0.033 0.000 1.062 36 H CA 0.390 56.416 56.048 -0.036 0.000 1.350 36 H CB 0.143 29.888 29.762 -0.027 0.000 1.403 36 H HN 0.312 nan 8.280 nan 0.000 0.533 37 I N 0.664 121.238 120.570 0.008 0.000 2.179 37 I HA -0.259 3.912 4.170 0.002 0.000 0.242 37 I C 2.744 178.878 176.117 0.028 0.000 1.088 37 I CA 0.914 62.195 61.300 -0.033 0.000 1.357 37 I CB -0.262 37.618 38.000 -0.201 0.000 1.051 37 I HN 0.292 nan 8.210 nan 0.000 0.409 38 A N 0.444 123.257 122.820 -0.011 0.000 1.908 38 A HA -0.250 4.071 4.320 0.002 0.000 0.218 38 A C 2.226 179.825 177.584 0.025 0.000 1.181 38 A CA 1.872 53.907 52.037 -0.004 0.000 0.627 38 A CB -0.633 18.348 19.000 -0.031 0.000 0.818 38 A HN 0.470 nan 8.150 nan 0.000 0.445 39 E N -1.610 118.623 120.200 0.054 0.000 2.077 39 E HA -0.234 4.117 4.350 0.002 0.000 0.193 39 E C 1.968 178.604 176.600 0.060 0.000 0.989 39 E CA 1.391 57.828 56.400 0.061 0.000 0.800 39 E CB -0.299 29.462 29.700 0.101 0.000 0.746 39 E HN 0.888 nan 8.360 nan 0.000 0.452 40 H N 0.299 119.376 119.070 0.012 0.000 2.353 40 H HA -0.054 4.503 4.556 0.002 0.000 0.300 40 H C 1.803 177.131 175.328 -0.000 0.000 1.090 40 H CA 1.464 57.515 56.048 0.005 0.000 1.327 40 H CB 0.167 29.933 29.762 0.007 0.000 1.383 40 H HN 0.015 nan 8.280 nan 0.000 0.508 41 M N 0.282 119.912 119.600 0.050 0.000 2.630 41 M HA -0.053 4.428 4.480 0.002 0.000 0.254 41 M C 0.815 177.089 176.300 -0.044 0.000 1.092 41 M CA 0.621 55.923 55.300 0.004 0.000 1.087 41 M CB -1.038 31.585 32.600 0.038 0.000 1.453 41 M HN 0.399 nan 8.290 nan 0.000 0.509 42 N N 1.879 120.547 118.700 -0.052 0.000 2.740 42 N HA -0.126 4.615 4.740 0.002 0.000 0.248 42 N C -0.063 175.431 175.510 -0.026 0.000 1.062 42 N CA 1.249 54.273 53.050 -0.043 0.000 0.704 42 N CB -1.053 37.400 38.487 -0.056 0.000 0.968 42 N HN 0.718 nan 8.380 nan 0.000 0.547 43 G N -0.538 108.252 108.800 -0.017 0.000 3.435 43 G HA2 -0.059 3.902 3.960 0.002 0.000 0.683 43 G HA3 -0.059 3.902 3.960 0.002 0.000 0.683 43 G C -0.561 174.331 174.900 -0.013 0.000 1.189 43 G CA -0.313 44.777 45.100 -0.017 0.000 1.069 43 G HN 0.346 nan 8.290 nan 0.000 0.508 44 L N 1.769 122.984 121.223 -0.014 0.000 2.380 44 L HA 0.371 4.713 4.340 0.002 0.000 0.273 44 L C 1.076 177.939 176.870 -0.011 0.000 1.138 44 L CA -0.253 54.581 54.840 -0.010 0.000 0.832 44 L CB 1.006 43.055 42.059 -0.018 0.000 1.124 44 L HN 0.644 nan 8.230 nan 0.000 0.454 45 Q N 5.435 125.233 119.800 -0.004 0.000 2.503 45 Q HA 0.338 4.679 4.340 0.002 0.000 0.227 45 Q C -0.639 175.358 176.000 -0.004 0.000 1.109 45 Q CA 0.220 56.018 55.803 -0.008 0.000 0.922 45 Q CB 0.815 29.549 28.738 -0.007 0.000 1.249 45 Q HN 0.566 nan 8.270 nan 0.000 0.530 46 M N 3.044 122.639 119.600 -0.010 0.000 3.062 46 M HA 0.200 4.681 4.480 0.002 0.000 0.270 46 M C -1.881 174.408 176.300 -0.019 0.000 1.270 46 M CA -1.544 53.752 55.300 -0.007 0.000 0.702 46 M CB 1.084 33.691 32.600 0.012 0.000 1.398 46 M HN 0.210 nan 8.290 nan 0.000 0.490 47 P HA -0.110 nan 4.420 nan 0.000 0.220 47 P C 0.338 177.631 177.300 -0.012 0.000 1.148 47 P CA 1.636 64.722 63.100 -0.025 0.000 0.803 47 P CB 0.057 31.742 31.700 -0.025 0.000 0.782 48 N N -0.872 117.821 118.700 -0.011 0.000 2.207 48 N HA -0.010 4.731 4.740 0.002 0.000 0.182 48 N C 1.968 177.535 175.510 0.094 0.000 1.020 48 N CA 0.901 53.984 53.050 0.055 0.000 0.858 48 N CB -0.443 38.010 38.487 -0.057 0.000 0.991 48 N HN -0.058 nan 8.380 nan 0.000 0.427 49 M N 0.506 120.129 119.600 0.040 0.000 2.159 49 M HA -0.079 4.402 4.480 0.002 0.000 0.263 49 M C 1.939 178.234 176.300 -0.008 0.000 1.063 49 M CA 0.972 56.302 55.300 0.051 0.000 1.110 49 M CB -0.749 31.890 32.600 0.065 0.000 1.374 49 M HN 0.043 nan 8.290 nan 0.000 0.411 50 V N 0.491 120.387 119.914 -0.029 0.000 2.295 50 V HA -0.286 3.835 4.120 0.002 0.000 0.246 50 V C 2.347 178.385 176.094 -0.092 0.000 1.049 50 V CA 1.703 63.962 62.300 -0.068 0.000 1.024 50 V CB -0.661 31.126 31.823 -0.061 0.000 0.648 50 V HN 0.466 nan 8.190 nan 0.000 0.447 51 K N -0.386 119.972 120.400 -0.070 0.000 2.152 51 K HA -0.126 4.195 4.320 0.002 0.000 0.206 51 K C 2.029 178.516 176.600 -0.187 0.000 1.048 51 K CA 1.277 57.496 56.287 -0.113 0.000 0.933 51 K CB -0.268 32.184 32.500 -0.080 0.000 0.721 51 K HN 0.381 nan 8.250 nan 0.000 0.447 52 L N -0.805 120.320 121.223 -0.163 0.000 2.217 52 L HA -0.063 4.278 4.340 0.002 0.000 0.211 52 L C 1.261 178.050 176.870 -0.135 0.000 1.107 52 L CA 1.033 55.758 54.840 -0.191 0.000 0.783 52 L CB -0.041 41.971 42.059 -0.079 0.000 0.919 52 L HN 0.519 nan 8.230 nan 0.000 0.442 53 G N -1.075 107.626 108.800 -0.166 0.000 2.147 53 G HA2 -0.215 3.746 3.960 0.002 0.000 0.128 53 G HA3 -0.215 3.746 3.960 0.002 0.000 0.128 53 G C 0.491 175.214 174.900 -0.295 0.000 1.026 53 G CA 0.076 44.995 45.100 -0.302 0.000 0.693 53 G HN 0.116 nan 8.290 nan 0.000 0.499 54 L N 1.431 122.560 121.223 -0.157 0.000 2.013 54 L HA 0.171 4.512 4.340 0.002 0.000 0.212 54 L C 2.565 179.340 176.870 -0.158 0.000 1.073 54 L CA 3.580 58.349 54.840 -0.118 0.000 0.753 54 L CB -0.713 41.306 42.059 -0.065 0.000 0.890 54 L HN 0.394 nan 8.230 nan 0.000 0.432 55 G N -1.183 107.513 108.800 -0.173 0.000 2.471 55 G HA2 -0.240 3.721 3.960 0.002 0.000 0.219 55 G HA3 -0.240 3.721 3.960 0.002 0.000 0.219 55 G C 1.389 176.157 174.900 -0.220 0.000 1.125 55 G CA 0.680 45.681 45.100 -0.165 0.000 0.775 55 G HN 0.554 nan 8.290 nan 0.000 0.548 56 N N 0.318 118.791 118.700 -0.378 0.000 2.331 56 N HA -0.015 4.726 4.740 0.002 0.000 0.180 56 N C 2.086 177.391 175.510 -0.341 0.000 1.019 56 N CA 0.591 53.316 53.050 -0.541 0.000 0.881 56 N CB 0.025 37.746 38.487 -1.277 0.000 0.972 56 N HN 0.345 nan 8.380 nan 0.000 0.435 57 I N 0.123 120.555 120.570 -0.230 0.000 2.163 57 I HA -0.106 4.065 4.170 0.002 0.000 0.240 57 I C 0.953 177.029 176.117 -0.069 0.000 1.081 57 I CA 1.009 62.287 61.300 -0.036 0.000 1.353 57 I CB 0.101 38.085 38.000 -0.027 0.000 1.054 57 I HN -0.051 nan 8.210 nan 0.000 0.407 58 R N 0.624 121.066 120.500 -0.096 0.000 2.522 58 R HA 0.243 4.584 4.340 0.002 0.000 0.273 58 R C -1.191 175.056 176.300 -0.088 0.000 1.133 58 R CA -0.452 55.598 56.100 -0.084 0.000 0.969 58 R CB 1.814 32.065 30.300 -0.082 0.000 1.235 58 R HN 0.081 nan 8.270 nan 0.000 0.433 59 E N 4.114 124.268 120.200 -0.077 0.000 2.259 59 E HA 0.261 4.612 4.350 0.002 0.000 0.281 59 E C -0.276 176.287 176.600 -0.062 0.000 1.037 59 E CA 0.232 56.589 56.400 -0.072 0.000 0.854 59 E CB 1.347 31.009 29.700 -0.063 0.000 1.051 59 E HN 0.291 nan 8.360 nan 0.000 0.409 60 M N 1.578 121.141 119.600 -0.061 0.000 2.704 60 M HA 0.296 4.777 4.480 0.002 0.000 0.284 60 M C -0.480 175.793 176.300 -0.044 0.000 1.275 60 M CA -0.944 54.323 55.300 -0.054 0.000 0.811 60 M CB 1.892 34.452 32.600 -0.067 0.000 1.741 60 M HN 0.126 nan 8.290 nan 0.000 0.458 61 K N 0.626 121.006 120.400 -0.033 0.000 2.395 61 K HA 0.249 4.570 4.320 0.002 0.000 0.283 61 K C 0.796 177.379 176.600 -0.028 0.000 1.068 61 K CA 1.456 57.727 56.287 -0.025 0.000 1.039 61 K CB -0.251 32.240 32.500 -0.014 0.000 0.924 61 K HN 0.821 nan 8.250 nan 0.000 0.468 62 G N 3.800 112.582 108.800 -0.030 0.000 2.176 62 G HA2 -0.256 3.705 3.960 0.002 0.000 0.253 62 G HA3 -0.256 3.705 3.960 0.002 0.000 0.253 62 G C 0.105 174.983 174.900 -0.037 0.000 0.979 62 G CA 0.162 45.243 45.100 -0.030 0.000 0.641 62 G HN 0.604 nan 8.290 nan 0.000 0.530 63 I N 2.208 122.751 120.570 -0.045 0.000 2.464 63 I HA 0.438 4.609 4.170 0.002 0.000 0.277 63 I C 0.036 176.113 176.117 -0.066 0.000 1.040 63 I CA -0.405 60.861 61.300 -0.056 0.000 1.153 63 I CB 1.619 39.582 38.000 -0.060 0.000 1.274 63 I HN 0.041 nan 8.210 nan 0.000 0.469 64 S N 4.793 120.452 115.700 -0.069 0.000 2.638 64 S HA 0.469 4.940 4.470 0.002 0.000 0.298 64 S C -0.186 174.353 174.600 -0.101 0.000 1.111 64 S CA -0.911 57.244 58.200 -0.076 0.000 1.027 64 S CB 1.579 64.742 63.200 -0.062 0.000 1.064 64 S HN 0.570 nan 8.310 nan 0.000 0.525 65 K N 0.155 120.488 120.400 -0.111 0.000 2.219 65 K HA 0.479 4.800 4.320 0.002 0.000 0.258 65 K C -0.294 176.229 176.600 -0.130 0.000 1.008 65 K CA -0.665 55.533 56.287 -0.148 0.000 0.928 65 K CB 0.212 32.625 32.500 -0.144 0.000 0.983 65 K HN 0.355 nan 8.250 nan 0.000 0.484 66 V N -1.311 118.508 119.914 -0.157 0.000 2.769 66 V HA 0.233 4.354 4.120 0.002 0.000 0.312 66 V C 0.982 177.010 176.094 -0.110 0.000 1.061 66 V CA -0.867 61.360 62.300 -0.123 0.000 0.931 66 V CB 1.588 33.335 31.823 -0.127 0.000 1.010 66 V HN 1.032 nan 8.190 nan 0.000 0.433 67 E N 2.073 122.226 120.200 -0.078 0.000 2.077 67 E HA -0.102 4.249 4.350 0.002 0.000 0.193 67 E C 1.078 177.643 176.600 -0.058 0.000 0.989 67 E CA 1.688 58.052 56.400 -0.059 0.000 0.800 67 E CB 0.165 29.837 29.700 -0.046 0.000 0.746 67 E HN 0.757 nan 8.360 nan 0.000 0.452 68 K N 0.611 120.970 120.400 -0.069 0.000 2.646 68 K HA 0.278 4.599 4.320 0.002 0.000 0.210 68 K C -2.713 173.831 176.600 -0.094 0.000 1.020 68 K CA -2.254 53.992 56.287 -0.068 0.000 1.040 68 K CB 1.185 33.651 32.500 -0.057 0.000 1.253 68 K HN -0.053 nan 8.250 nan 0.000 0.532 69 P HA 0.024 nan 4.420 nan 0.000 0.268 69 P C 0.734 177.952 177.300 -0.135 0.000 1.205 69 P CA -0.243 62.779 63.100 -0.130 0.000 0.771 69 P CB 0.823 32.464 31.700 -0.099 0.000 0.858 70 L N 0.541 121.630 121.223 -0.225 0.000 2.079 70 L HA -0.039 4.302 4.340 0.002 0.000 0.210 70 L C 1.483 178.321 176.870 -0.054 0.000 1.081 70 L CA 1.899 56.556 54.840 -0.305 0.000 0.752 70 L CB -0.710 40.826 42.059 -0.871 0.000 0.896 70 L HN 0.565 nan 8.230 nan 0.000 0.433 71 G N -3.173 105.616 108.800 -0.017 0.000 3.086 71 G HA2 0.436 4.397 3.960 0.002 0.000 0.282 71 G HA3 0.436 4.397 3.960 0.002 0.000 0.282 71 G C -1.702 173.252 174.900 0.091 0.000 1.343 71 G CA -0.602 44.610 45.100 0.188 0.000 0.895 71 G HN -0.180 nan 8.290 nan 0.000 0.557 72 Y N -0.412 119.951 120.300 0.105 0.000 2.316 72 Y HA 0.529 5.080 4.550 0.002 0.000 0.324 72 Y C -0.007 175.916 175.900 0.038 0.000 1.267 72 Y CA 0.115 58.219 58.100 0.006 0.000 1.311 72 Y CB 1.488 39.902 38.460 -0.076 0.000 1.267 72 Y HN 0.609 nan 8.280 nan 0.000 0.516 73 Y N -1.349 118.973 120.300 0.036 0.000 2.544 73 Y HA 0.777 5.328 4.550 0.002 0.000 0.342 73 Y C -0.584 175.271 175.900 -0.075 0.000 1.062 73 Y CA -1.036 57.038 58.100 -0.043 0.000 1.023 73 Y CB 1.888 40.312 38.460 -0.060 0.000 1.308 73 Y HN 0.668 nan 8.280 nan 0.000 0.457 74 T N 0.734 115.298 114.554 0.017 0.000 2.669 74 T HA 0.472 4.823 4.350 0.002 0.000 0.302 74 T C -2.048 172.626 174.700 -0.044 0.000 1.659 74 T CA -0.772 61.301 62.100 -0.044 0.000 0.979 74 T CB 1.202 69.980 68.868 -0.150 0.000 1.895 74 T HN 1.010 nan 8.240 nan 0.000 0.466 75 K N 0.560 120.913 120.400 -0.078 0.000 2.395 75 K HA 0.838 5.159 4.320 0.002 0.000 0.245 75 K C -1.002 175.610 176.600 0.019 0.000 1.017 75 K CA -1.095 55.156 56.287 -0.059 0.000 0.852 75 K CB 2.071 34.489 32.500 -0.136 0.000 1.311 75 K HN 0.580 nan 8.250 nan 0.000 0.452 76 M N 1.265 120.946 119.600 0.135 0.000 2.465 76 M HA 0.279 4.760 4.480 0.002 0.000 0.316 76 M C -0.888 175.732 176.300 0.532 0.000 1.121 76 M CA -0.800 54.672 55.300 0.287 0.000 0.934 76 M CB 2.314 35.067 32.600 0.254 0.000 1.692 76 M HN 0.659 nan 8.290 nan 0.000 0.444 77 Q N 1.881 121.963 119.800 0.470 0.000 2.256 77 Q HA 0.284 4.625 4.340 0.002 0.000 0.257 77 Q C -1.018 175.026 176.000 0.073 0.000 0.936 77 Q CA -0.407 55.582 55.803 0.311 0.000 0.903 77 Q CB 1.846 30.725 28.738 0.235 0.000 1.263 77 Q HN 0.681 nan 8.270 nan 0.000 0.440 78 E N 2.629 122.693 120.200 -0.227 0.000 2.289 78 E HA 0.017 4.368 4.350 0.002 0.000 0.278 78 E C -0.104 176.307 176.600 -0.314 0.000 1.032 78 E CA -0.063 55.889 56.400 -0.747 0.000 0.854 78 E CB 0.926 30.175 29.700 -0.752 0.000 1.046 78 E HN 0.493 nan 8.360 nan 0.000 0.409 79 K N 1.730 121.986 120.400 -0.241 0.000 2.276 79 K HA 0.156 4.477 4.320 0.002 0.000 0.198 79 K C 0.054 176.707 176.600 0.089 0.000 1.052 79 K CA 0.200 56.490 56.287 0.004 0.000 0.984 79 K CB 0.384 32.945 32.500 0.101 0.000 0.836 79 K HN 0.348 nan 8.250 nan 0.000 0.490 80 S N 0.458 116.097 115.700 -0.101 0.000 2.576 80 S HA -0.010 4.461 4.470 0.002 0.000 0.272 80 S C 0.924 175.453 174.600 -0.119 0.000 1.352 80 S CA 0.021 58.048 58.200 -0.287 0.000 1.021 80 S CB 1.190 64.195 63.200 -0.325 0.000 0.887 80 S HN 0.335 nan 8.310 nan 0.000 0.542 81 T N 1.837 116.316 114.554 -0.126 0.000 2.708 81 T HA 0.007 4.358 4.350 0.002 0.000 0.266 81 T C 1.110 175.904 174.700 0.156 0.000 1.037 81 T CA 1.315 63.429 62.100 0.023 0.000 1.146 81 T CB -0.441 68.412 68.868 -0.024 0.000 0.865 81 T HN 0.736 nan 8.240 nan 0.000 0.435 82 G N 0.774 109.618 108.800 0.074 0.000 2.522 82 G HA2 0.504 4.465 3.960 0.002 0.000 0.304 82 G HA3 0.504 4.465 3.960 0.002 0.000 0.304 82 G C 0.121 175.038 174.900 0.028 0.000 1.210 82 G CA -0.745 44.431 45.100 0.127 0.000 0.960 82 G HN 0.461 nan 8.290 nan 0.000 0.497 83 K N -0.723 119.674 120.400 -0.006 0.000 2.564 83 K HA 0.192 4.513 4.320 0.002 0.000 0.205 83 K C -0.244 176.354 176.600 -0.003 0.000 1.053 83 K CA -0.426 55.808 56.287 -0.088 0.000 1.072 83 K CB 0.357 32.690 32.500 -0.278 0.000 0.822 83 K HN 0.615 nan 8.250 nan 0.000 0.497 87 T N 0.590 114.845 114.554 -0.500 0.000 2.635 87 T HA -0.133 4.218 4.350 0.002 0.000 0.267 87 T C 1.661 176.366 174.700 0.009 0.000 1.040 87 T CA 2.281 64.278 62.100 -0.171 0.000 1.156 87 T CB -0.874 67.967 68.868 -0.045 0.000 0.863 87 T HN 0.613 nan 8.240 nan 0.000 0.430 88 G N 0.774 109.639 108.800 0.108 0.000 2.446 88 G HA2 -0.260 3.701 3.960 0.002 0.000 0.217 88 G HA3 -0.260 3.701 3.960 0.002 0.000 0.217 88 G C 1.388 176.479 174.900 0.319 0.000 1.168 88 G CA 0.724 46.023 45.100 0.331 0.000 0.771 88 G HN 0.569 nan 8.290 nan 0.000 0.551 89 H N -1.055 118.091 119.070 0.126 0.000 2.389 89 H HA -0.065 4.492 4.556 0.002 0.000 0.299 89 H C 2.465 178.086 175.328 0.489 0.000 1.081 89 H CA 1.327 57.511 56.048 0.227 0.000 1.345 89 H CB 0.015 29.701 29.762 -0.127 0.000 1.393 89 H HN 0.433 nan 8.280 nan 0.000 0.520 90 W N 1.555 122.993 121.300 0.231 0.000 2.388 90 W HA -0.075 4.586 4.660 0.002 0.000 0.294 90 W C 2.429 179.119 176.519 0.285 0.000 1.212 90 W CA 0.410 57.917 57.345 0.270 0.000 1.271 90 W CB -0.898 28.625 29.460 0.104 0.000 1.126 90 W HN 0.324 nan 8.180 nan 0.000 0.535 91 E N 0.387 120.861 120.200 0.457 0.000 2.072 91 E HA -0.175 4.176 4.350 0.002 0.000 0.191 91 E C 2.129 178.978 176.600 0.416 0.000 0.985 91 E CA 1.372 57.985 56.400 0.356 0.000 0.801 91 E CB -0.395 29.427 29.700 0.203 0.000 0.750 91 E HN 0.132 nan 8.360 nan 0.000 0.452 92 I N 0.673 121.524 120.570 0.467 0.000 2.194 92 I HA -0.276 3.895 4.170 0.002 0.000 0.246 92 I C 1.888 178.193 176.117 0.313 0.000 1.093 92 I CA 0.898 62.419 61.300 0.367 0.000 1.355 92 I CB -0.059 38.110 38.000 0.281 0.000 1.046 92 I HN 0.269 nan 8.210 nan 0.000 0.413 93 M N 0.113 119.954 119.600 0.402 0.000 2.571 93 M HA 0.211 4.692 4.480 0.002 0.000 0.235 93 M C 1.153 177.607 176.300 0.257 0.000 1.216 93 M CA 0.483 55.960 55.300 0.296 0.000 0.979 93 M CB -0.315 32.474 32.600 0.316 0.000 1.616 93 M HN 0.439 nan 8.290 nan 0.000 0.469 94 G N 0.393 109.369 108.800 0.293 0.000 2.168 94 G HA2 -0.161 3.800 3.960 0.002 0.000 0.197 94 G HA3 -0.161 3.800 3.960 0.002 0.000 0.197 94 G C -0.014 175.136 174.900 0.417 0.000 0.997 94 G CA -0.410 44.865 45.100 0.292 0.000 0.658 94 G HN 0.414 nan 8.290 nan 0.000 0.513 95 L N -0.773 120.692 121.223 0.404 0.000 2.376 95 L HA 0.802 5.143 4.340 0.002 0.000 0.267 95 L C 0.069 177.059 176.870 0.200 0.000 1.035 95 L CA -1.532 53.557 54.840 0.415 0.000 0.800 95 L CB 1.352 43.617 42.059 0.343 0.000 1.290 95 L HN 0.141 nan 8.230 nan 0.000 0.462 96 Y N 1.360 121.530 120.300 -0.216 0.000 2.361 96 Y HA 0.515 5.066 4.550 0.002 0.000 0.337 96 Y C -1.011 174.862 175.900 -0.045 0.000 0.965 96 Y CA -0.914 56.965 58.100 -0.368 0.000 1.091 96 Y CB 1.192 39.057 38.460 -0.993 0.000 1.182 96 Y HN 0.193 nan 8.280 nan 0.000 0.450 97 I N 6.324 126.513 120.570 -0.634 0.000 2.390 97 I HA 0.145 4.316 4.170 0.002 0.000 0.283 97 I C 0.428 176.249 176.117 -0.493 0.000 1.016 97 I CA -0.425 60.724 61.300 -0.251 0.000 1.151 97 I CB 0.992 39.031 38.000 0.065 0.000 1.293 97 I HN 0.842 nan 8.210 nan 0.000 0.458 98 D N 4.064 124.291 120.400 -0.289 0.000 2.194 98 D HA -0.068 4.573 4.640 0.002 0.000 0.204 98 D C 0.291 176.551 176.300 -0.068 0.000 0.964 98 D CA 1.160 55.067 54.000 -0.155 0.000 0.846 98 D CB 0.584 41.417 40.800 0.055 0.000 0.962 98 D HN 0.412 nan 8.370 nan 0.000 0.490 99 T N 3.080 117.627 114.554 -0.012 0.000 2.753 99 T HA 0.368 4.719 4.350 0.002 0.000 0.297 99 T C -2.466 172.189 174.700 -0.075 0.000 0.981 99 T CA -1.332 60.746 62.100 -0.037 0.000 0.956 99 T CB 1.741 70.577 68.868 -0.053 0.000 0.936 99 T HN 0.095 nan 8.240 nan 0.000 0.463 100 P HA 0.395 nan 4.420 nan 0.000 0.281 100 P C -0.721 176.470 177.300 -0.181 0.000 1.249 100 P CA -0.747 62.304 63.100 -0.081 0.000 0.810 100 P CB 0.640 32.333 31.700 -0.012 0.000 1.008 101 F N 0.449 120.375 119.950 -0.040 0.000 2.399 101 F HA 0.197 4.725 4.527 0.001 0.000 0.342 101 F C 1.457 177.219 175.800 -0.062 0.000 1.106 101 F CA 0.238 58.220 58.000 -0.030 0.000 1.196 101 F CB 0.509 39.456 39.000 -0.089 0.000 1.163 101 F HN 0.095 nan 8.300 nan 0.000 0.547 102 Q N 2.473 122.342 119.800 0.114 0.000 2.222 102 Q HA 0.559 4.900 4.340 0.002 0.000 0.252 102 Q C -0.447 175.382 176.000 -0.285 0.000 0.926 102 Q CA -0.765 54.933 55.803 -0.175 0.000 0.899 102 Q CB 2.362 30.916 28.738 -0.306 0.000 1.250 102 Q HN 0.568 nan 8.270 nan 0.000 0.441 103 V N -1.393 118.223 119.914 -0.497 0.000 2.881 103 V HA 0.671 4.792 4.120 0.002 0.000 0.316 103 V C -0.755 174.882 176.094 -0.762 0.000 1.070 103 V CA -0.786 61.265 62.300 -0.415 0.000 0.976 103 V CB 1.311 32.996 31.823 -0.230 0.000 1.038 103 V HN 0.625 nan 8.190 nan 0.000 0.446 104 F N 2.501 122.331 119.950 -0.199 0.000 2.622 104 F HA 0.483 5.011 4.527 0.002 0.000 0.338 104 F C -1.640 174.011 175.800 -0.248 0.000 1.334 104 F CA -1.657 56.166 58.000 -0.294 0.000 1.179 104 F CB 1.460 40.063 39.000 -0.662 0.000 1.471 104 F HN 0.407 nan 8.300 nan 0.000 0.576 105 P HA -0.140 nan 4.420 nan 0.000 0.222 105 P C 0.464 177.749 177.300 -0.025 0.000 1.147 105 P CA 1.418 64.493 63.100 -0.041 0.000 0.790 105 P CB 0.486 32.165 31.700 -0.036 0.000 0.780 106 E N -0.215 119.976 120.200 -0.015 0.000 2.558 106 E HA 0.334 4.685 4.350 0.002 0.000 0.205 106 E C 1.071 177.666 176.600 -0.008 0.000 1.006 106 E CA 0.061 56.460 56.400 -0.002 0.000 0.961 106 E CB 0.417 30.125 29.700 0.013 0.000 1.044 106 E HN 0.197 nan 8.360 nan 0.000 0.465 107 G N 1.204 109.963 108.800 -0.069 0.000 2.796 107 G HA2 -0.252 3.709 3.960 0.002 0.000 0.571 107 G HA3 -0.252 3.709 3.960 0.002 0.000 0.571 107 G C -0.527 174.250 174.900 -0.205 0.000 1.370 107 G CA -0.881 44.117 45.100 -0.170 0.000 0.856 107 G HN 0.121 nan 8.290 nan 0.000 0.538 108 F N 1.038 120.933 119.950 -0.092 0.000 2.382 108 F HA 0.519 5.046 4.527 0.001 0.000 0.331 108 F C -1.243 174.496 175.800 -0.101 0.000 1.121 108 F CA -1.402 56.437 58.000 -0.269 0.000 1.183 108 F CB 0.815 39.526 39.000 -0.480 0.000 1.207 108 F HN 0.267 nan 8.300 nan 0.000 0.555 109 P HA 0.045 nan 4.420 nan 0.000 0.268 109 P C 0.296 177.600 177.300 0.007 0.000 1.205 109 P CA -0.208 62.965 63.100 0.121 0.000 0.771 109 P CB 0.771 32.634 31.700 0.271 0.000 0.858 110 K N 2.138 122.555 120.400 0.029 0.000 2.113 110 K HA -0.237 4.084 4.320 0.002 0.000 0.208 110 K C 1.453 178.031 176.600 -0.037 0.000 1.047 110 K CA 1.828 58.114 56.287 -0.002 0.000 0.928 110 K CB -0.220 32.291 32.500 0.019 0.000 0.716 110 K HN 0.367 nan 8.250 nan 0.000 0.446 111 E N 0.043 120.237 120.200 -0.010 0.000 2.110 111 E HA -0.174 4.177 4.350 0.002 0.000 0.193 111 E C 1.705 178.222 176.600 -0.138 0.000 0.988 111 E CA 1.087 57.484 56.400 -0.004 0.000 0.804 111 E CB -0.199 29.581 29.700 0.133 0.000 0.745 111 E HN 0.244 nan 8.360 nan 0.000 0.458 112 L N 0.142 121.118 121.223 -0.411 0.000 2.027 112 L HA -0.078 4.263 4.340 0.002 0.000 0.206 112 L C 1.820 178.482 176.870 -0.347 0.000 1.074 112 L CA 1.604 56.059 54.840 -0.643 0.000 0.745 112 L CB -0.294 41.076 42.059 -1.149 0.000 0.898 112 L HN 0.138 nan 8.230 nan 0.000 0.433 113 L N -0.669 120.400 121.223 -0.257 0.000 2.141 113 L HA -0.151 4.190 4.340 0.002 0.000 0.209 113 L C 2.161 178.962 176.870 -0.115 0.000 1.094 113 L CA 0.940 55.676 54.840 -0.173 0.000 0.763 113 L CB -0.909 41.084 42.059 -0.109 0.000 0.908 113 L HN 0.278 nan 8.230 nan 0.000 0.437 114 D N 0.194 120.539 120.400 -0.092 0.000 2.117 114 D HA -0.212 4.429 4.640 0.002 0.000 0.197 114 D C 2.078 178.342 176.300 -0.060 0.000 0.987 114 D CA 1.176 55.141 54.000 -0.058 0.000 0.829 114 D CB 0.069 40.848 40.800 -0.035 0.000 0.961 114 D HN 0.336 nan 8.370 nan 0.000 0.460 115 E N -0.424 119.731 120.200 -0.076 0.000 2.107 115 E HA -0.119 4.232 4.350 0.002 0.000 0.191 115 E C 1.997 178.551 176.600 -0.077 0.000 0.982 115 E CA 0.151 56.513 56.400 -0.062 0.000 0.809 115 E CB 0.019 29.689 29.700 -0.050 0.000 0.756 115 E HN 0.034 nan 8.360 nan 0.000 0.459 116 L N 1.674 122.830 121.223 -0.112 0.000 2.046 116 L HA -0.191 4.150 4.340 0.002 0.000 0.208 116 L C 2.184 179.006 176.870 -0.081 0.000 1.077 116 L CA 1.987 56.759 54.840 -0.113 0.000 0.747 116 L CB -0.494 41.470 42.059 -0.159 0.000 0.896 116 L HN 0.167 nan 8.230 nan 0.000 0.432 117 E N -0.344 119.814 120.200 -0.071 0.000 2.085 117 E HA -0.303 4.048 4.350 0.002 0.000 0.194 117 E C 1.970 178.546 176.600 -0.039 0.000 0.994 117 E CA 1.558 57.928 56.400 -0.049 0.000 0.801 117 E CB -0.116 29.559 29.700 -0.041 0.000 0.743 117 E HN 0.806 nan 8.360 nan 0.000 0.453 118 E N 0.259 120.436 120.200 -0.038 0.000 2.152 118 E HA -0.158 4.193 4.350 0.002 0.000 0.192 118 E C 1.926 178.508 176.600 -0.029 0.000 0.983 118 E CA 0.851 57.234 56.400 -0.029 0.000 0.818 118 E CB -0.040 29.646 29.700 -0.023 0.000 0.758 118 E HN 0.092 nan 8.360 nan 0.000 0.467 119 K N 0.215 120.593 120.400 -0.037 0.000 2.228 119 K HA -0.017 4.304 4.320 0.002 0.000 0.202 119 K C 2.050 178.629 176.600 -0.035 0.000 1.051 119 K CA 1.566 57.832 56.287 -0.035 0.000 0.960 119 K CB 0.225 32.700 32.500 -0.042 0.000 0.743 119 K HN 0.342 nan 8.250 nan 0.000 0.458 120 T N -3.898 110.632 114.554 -0.039 0.000 3.015 120 T HA 0.153 4.504 4.350 0.002 0.000 0.250 120 T C 1.408 176.091 174.700 -0.028 0.000 1.057 120 T CA 0.486 62.565 62.100 -0.036 0.000 1.066 120 T CB 0.558 69.401 68.868 -0.042 0.000 0.959 120 T HN 0.241 nan 8.240 nan 0.000 0.488 121 G N 1.892 110.676 108.800 -0.027 0.000 2.153 121 G HA2 -0.255 3.706 3.960 0.002 0.000 0.252 121 G HA3 -0.255 3.706 3.960 0.002 0.000 0.252 121 G C -0.002 174.885 174.900 -0.021 0.000 0.994 121 G CA 0.047 45.134 45.100 -0.022 0.000 0.698 121 G HN 0.722 nan 8.290 nan 0.000 0.521 122 R N -0.012 120.473 120.500 -0.024 0.000 2.534 122 R HA 0.464 4.805 4.340 0.002 0.000 0.301 122 R C 0.224 176.511 176.300 -0.022 0.000 0.961 122 R CA -0.949 55.139 56.100 -0.021 0.000 0.871 122 R CB 1.609 31.897 30.300 -0.020 0.000 1.170 122 R HN 0.152 nan 8.270 nan 0.000 0.446 123 K N 2.278 122.669 120.400 -0.016 0.000 2.319 123 K HA 0.206 4.527 4.320 0.002 0.000 0.265 123 K C 0.084 176.676 176.600 -0.013 0.000 1.000 123 K CA -0.127 56.152 56.287 -0.014 0.000 0.943 123 K CB 0.551 33.046 32.500 -0.008 0.000 0.950 123 K HN 0.284 nan 8.250 nan 0.000 0.485 124 I N 4.228 124.789 120.570 -0.015 0.000 2.354 124 I HA 0.356 4.527 4.170 0.002 0.000 0.292 124 I C 0.345 176.466 176.117 0.005 0.000 0.989 124 I CA -0.646 60.648 61.300 -0.010 0.000 1.188 124 I CB 0.779 38.761 38.000 -0.031 0.000 1.342 124 I HN 0.565 nan 8.210 nan 0.000 0.457 125 I N 1.213 121.794 120.570 0.017 0.000 2.957 125 I HA 0.958 5.130 4.170 0.002 0.000 0.310 125 I C 0.724 176.862 176.117 0.035 0.000 1.063 125 I CA -0.449 60.863 61.300 0.020 0.000 1.033 125 I CB 2.210 40.217 38.000 0.011 0.000 1.230 125 I HN 0.706 nan 8.210 nan 0.000 0.447 126 G N 3.657 112.474 108.800 0.028 0.000 4.315 126 G HA2 -0.367 3.594 3.960 0.002 0.000 0.280 126 G HA3 -0.367 3.594 3.960 0.002 0.000 0.280 126 G C 0.358 175.298 174.900 0.067 0.000 1.649 126 G CA 0.649 45.772 45.100 0.038 0.000 1.108 126 G HN 1.577 nan 8.290 nan 0.000 0.667 127 N N 0.564 119.336 118.700 0.120 0.000 2.696 127 N HA -0.142 4.599 4.740 0.002 0.000 0.256 127 N C -0.150 175.413 175.510 0.088 0.000 1.031 127 N CA 2.619 55.759 53.050 0.149 0.000 0.730 127 N CB -1.233 37.323 38.487 0.115 0.000 0.894 127 N HN 1.414 nan 8.380 nan 0.000 0.544 128 K N -2.129 118.330 120.400 0.098 0.000 2.579 128 K HA 0.641 4.962 4.320 0.002 0.000 0.284 128 K C -3.366 173.281 176.600 0.077 0.000 0.990 128 K CA -1.921 54.393 56.287 0.045 0.000 0.880 128 K CB 1.245 33.764 32.500 0.033 0.000 1.488 128 K HN -0.163 nan 8.250 nan 0.000 0.425 129 P HA 0.261 nan 4.420 nan 0.000 0.271 129 P C -1.342 176.006 177.300 0.080 0.000 1.220 129 P CA -0.095 63.040 63.100 0.058 0.000 0.768 129 P CB 1.127 32.834 31.700 0.011 0.000 0.848 130 A N 2.081 124.987 122.820 0.143 0.000 2.605 130 A HA 0.588 4.910 4.320 0.002 0.000 0.294 130 A C -0.294 177.356 177.584 0.110 0.000 1.062 130 A CA -0.539 51.541 52.037 0.071 0.000 0.682 130 A CB 0.685 19.662 19.000 -0.040 0.000 1.278 130 A HN 0.476 nan 8.150 nan 0.000 0.410 131 S N 0.391 116.105 115.700 0.023 0.000 2.585 131 S HA 0.453 4.924 4.470 0.002 0.000 0.273 131 S C 1.356 175.931 174.600 -0.041 0.000 1.339 131 S CA 0.296 58.515 58.200 0.031 0.000 1.028 131 S CB 1.089 64.287 63.200 -0.002 0.000 0.906 131 S HN 2.087 nan 8.310 nan 0.000 0.528 132 G N 1.541 110.365 108.800 0.040 0.000 2.469 132 G HA2 -0.187 3.774 3.960 0.002 0.000 0.219 132 G HA3 -0.187 3.774 3.960 0.002 0.000 0.219 132 G C 1.232 176.033 174.900 -0.164 0.000 1.150 132 G CA 1.334 46.405 45.100 -0.048 0.000 0.763 132 G HN 0.769 nan 8.290 nan 0.000 0.561 133 T N 1.216 115.715 114.554 -0.091 0.000 2.737 133 T HA -0.092 4.259 4.350 0.002 0.000 0.265 133 T C 2.289 176.920 174.700 -0.114 0.000 1.038 133 T CA 1.636 63.685 62.100 -0.085 0.000 1.144 133 T CB -0.256 68.589 68.868 -0.037 0.000 0.866 133 T HN 0.777 nan 8.240 nan 0.000 0.434 134 E N 0.676 120.807 120.200 -0.114 0.000 2.150 134 E HA -0.078 4.273 4.350 0.002 0.000 0.193 134 E C 2.194 178.696 176.600 -0.163 0.000 0.985 134 E CA 0.791 57.127 56.400 -0.107 0.000 0.814 134 E CB -0.446 29.210 29.700 -0.074 0.000 0.752 134 E HN 0.378 nan 8.360 nan 0.000 0.466 135 I N 1.248 121.653 120.570 -0.275 0.000 2.315 135 I HA -0.173 3.998 4.170 0.002 0.000 0.248 135 I C 2.203 178.104 176.117 -0.359 0.000 1.117 135 I CA 0.956 62.036 61.300 -0.366 0.000 1.404 135 I CB 0.014 37.605 38.000 -0.683 0.000 1.071 135 I HN 0.152 nan 8.210 nan 0.000 0.419 136 L N -0.353 120.631 121.223 -0.398 0.000 2.056 136 L HA -0.183 4.158 4.340 0.002 0.000 0.207 136 L C 2.092 178.857 176.870 -0.174 0.000 1.078 136 L CA 1.187 55.744 54.840 -0.472 0.000 0.749 136 L CB -0.961 40.770 42.059 -0.546 0.000 0.901 136 L HN 0.193 nan 8.230 nan 0.000 0.433 137 D N -0.001 120.358 120.400 -0.068 0.000 2.133 137 D HA -0.246 4.396 4.640 0.002 0.000 0.195 137 D C 2.056 178.362 176.300 0.011 0.000 0.997 137 D CA 1.374 55.386 54.000 0.021 0.000 0.840 137 D CB 0.057 40.849 40.800 -0.012 0.000 0.947 137 D HN 0.389 nan 8.370 nan 0.000 0.452 138 E N -0.515 119.653 120.200 -0.052 0.000 2.086 138 E HA 0.005 4.356 4.350 0.002 0.000 0.190 138 E C 1.725 178.304 176.600 -0.035 0.000 0.975 138 E CA 0.397 56.772 56.400 -0.041 0.000 0.813 138 E CB 0.267 29.929 29.700 -0.063 0.000 0.768 138 E HN 0.214 nan 8.360 nan 0.000 0.457 139 L N -1.062 120.107 121.223 -0.089 0.000 2.920 139 L HA 0.313 4.654 4.340 0.002 0.000 0.257 139 L C 2.127 178.933 176.870 -0.107 0.000 1.150 139 L CA 0.231 55.023 54.840 -0.080 0.000 0.959 139 L CB 0.637 42.641 42.059 -0.093 0.000 1.321 139 L HN 0.155 nan 8.230 nan 0.000 0.555 140 G N 0.249 108.903 108.800 -0.244 0.000 2.476 140 G HA2 -0.354 3.607 3.960 0.002 0.000 0.218 140 G HA3 -0.354 3.607 3.960 0.002 0.000 0.218 140 G C 1.359 176.197 174.900 -0.104 0.000 1.164 140 G CA 1.072 45.860 45.100 -0.520 0.000 0.768 140 G HN 0.369 nan 8.290 nan 0.000 0.560 141 Q N -0.035 119.886 119.800 0.200 0.000 2.050 141 Q HA -0.125 4.216 4.340 0.002 0.000 0.202 141 Q C 2.441 178.518 176.000 0.127 0.000 0.980 141 Q CA 1.773 57.744 55.803 0.279 0.000 0.840 141 Q CB -0.233 28.655 28.738 0.250 0.000 0.898 141 Q HN 0.692 nan 8.270 nan 0.000 0.424 142 E N -0.242 120.003 120.200 0.076 0.000 2.058 142 E HA -0.283 4.068 4.350 0.002 0.000 0.194 142 E C 2.166 178.790 176.600 0.041 0.000 0.997 142 E CA 1.302 57.729 56.400 0.044 0.000 0.801 142 E CB -0.068 29.647 29.700 0.025 0.000 0.746 142 E HN 0.302 nan 8.360 nan 0.000 0.450 143 Q N 0.390 120.221 119.800 0.051 0.000 2.061 143 Q HA -0.207 4.134 4.340 0.002 0.000 0.204 143 Q C 2.181 178.211 176.000 0.050 0.000 0.984 143 Q CA 1.878 57.724 55.803 0.071 0.000 0.846 143 Q CB -0.234 28.596 28.738 0.153 0.000 0.902 143 Q HN 0.446 nan 8.270 nan 0.000 0.421 144 M N -0.005 119.628 119.600 0.055 0.000 2.108 144 M HA -0.194 4.287 4.480 0.002 0.000 0.261 144 M C 1.872 178.153 176.300 -0.031 0.000 1.066 144 M CA 1.744 57.027 55.300 -0.027 0.000 1.107 144 M CB -0.186 32.406 32.600 -0.014 0.000 1.356 144 M HN 0.200 nan 8.290 nan 0.000 0.406 145 E N -0.972 119.231 120.200 0.005 0.000 2.230 145 E HA -0.101 4.250 4.350 0.002 0.000 0.192 145 E C 1.849 178.446 176.600 -0.005 0.000 0.987 145 E CA 1.626 58.026 56.400 -0.000 0.000 0.841 145 E CB 0.089 29.798 29.700 0.016 0.000 0.783 145 E HN 0.600 nan 8.360 nan 0.000 0.481 146 T N -4.064 110.490 114.554 0.000 0.000 2.990 146 T HA 0.268 4.619 4.350 0.002 0.000 0.249 146 T C 1.622 176.319 174.700 -0.006 0.000 1.039 146 T CA 0.394 62.493 62.100 -0.001 0.000 1.036 146 T CB 0.796 69.667 68.868 0.005 0.000 0.994 146 T HN 0.209 nan 8.240 nan 0.000 0.489 147 G N 1.382 110.177 108.800 -0.008 0.000 2.162 147 G HA2 -0.269 3.692 3.960 0.002 0.000 0.260 147 G HA3 -0.269 3.692 3.960 0.002 0.000 0.260 147 G C 0.235 175.133 174.900 -0.003 0.000 0.976 147 G CA 0.238 45.331 45.100 -0.012 0.000 0.655 147 G HN 0.747 nan 8.290 nan 0.000 0.533 148 S N -0.405 115.298 115.700 0.005 0.000 2.584 148 S HA 0.552 5.023 4.470 0.002 0.000 0.270 148 S C 0.635 175.248 174.600 0.022 0.000 1.346 148 S CA -0.090 58.116 58.200 0.009 0.000 1.018 148 S CB 0.928 64.135 63.200 0.010 0.000 0.899 148 S HN 0.446 nan 8.310 nan 0.000 0.542 149 L N 2.127 123.361 121.223 0.018 0.000 2.295 149 L HA 0.476 4.817 4.340 0.002 0.000 0.285 149 L C -0.384 176.517 176.870 0.052 0.000 1.035 149 L CA -0.399 54.462 54.840 0.035 0.000 0.806 149 L CB 0.757 42.822 42.059 0.010 0.000 1.214 149 L HN 0.528 nan 8.230 nan 0.000 0.426 150 I N 4.002 124.626 120.570 0.091 0.000 2.363 150 I HA 0.142 4.313 4.170 0.002 0.000 0.292 150 I C -0.335 175.890 176.117 0.180 0.000 1.075 150 I CA -0.209 61.153 61.300 0.103 0.000 1.333 150 I CB 0.905 38.941 38.000 0.061 0.000 1.415 150 I HN 0.241 nan 8.210 nan 0.000 0.502 151 V N 8.342 128.351 119.914 0.159 0.000 2.384 151 V HA 0.461 4.582 4.120 0.002 0.000 0.287 151 V C -0.519 175.765 176.094 0.318 0.000 1.020 151 V CA -0.510 61.885 62.300 0.157 0.000 0.850 151 V CB 1.056 32.877 31.823 -0.003 0.000 0.987 151 V HN 0.647 nan 8.190 nan 0.000 0.436 152 Y N 2.108 122.482 120.300 0.123 0.000 2.689 152 Y HA 0.885 5.437 4.550 0.003 0.000 0.333 152 Y C -0.434 175.587 175.900 0.201 0.000 1.190 152 Y CA -0.868 57.318 58.100 0.144 0.000 1.063 152 Y CB 2.106 40.596 38.460 0.049 0.000 1.294 152 Y HN 0.448 nan 8.280 nan 0.000 0.466 153 T N 0.141 114.776 114.554 0.136 0.000 2.804 153 T HA 0.680 5.031 4.350 0.002 0.000 0.290 153 T C -0.578 174.135 174.700 0.022 0.000 1.099 153 T CA 0.007 62.117 62.100 0.017 0.000 1.011 153 T CB 1.279 70.129 68.868 -0.030 0.000 1.291 153 T HN 1.160 nan 8.240 nan 0.000 0.523 154 S N 0.306 115.987 115.700 -0.032 0.000 2.788 154 S HA 0.739 5.210 4.470 0.002 0.000 0.291 154 S C 1.474 176.010 174.600 -0.106 0.000 1.061 154 S CA -0.001 58.167 58.200 -0.053 0.000 0.923 154 S CB 0.454 63.598 63.200 -0.093 0.000 1.339 154 S HN 0.975 nan 8.310 nan 0.000 0.591 155 A N 0.014 122.713 122.820 -0.201 0.000 2.169 155 A HA 0.228 4.549 4.320 0.002 0.000 0.212 155 A C 0.568 177.916 177.584 -0.393 0.000 1.153 155 A CA 0.463 52.336 52.037 -0.274 0.000 0.756 155 A CB -0.728 18.084 19.000 -0.313 0.000 0.813 155 A HN 0.707 nan 8.150 nan 0.000 0.471 156 D N -0.927 119.248 120.400 -0.375 0.000 2.478 156 D HA 0.221 4.862 4.640 0.002 0.000 0.263 156 D C -0.214 176.008 176.300 -0.129 0.000 1.153 156 D CA -0.112 53.721 54.000 -0.280 0.000 1.038 156 D CB 1.100 41.767 40.800 -0.222 0.000 1.120 156 D HN -0.006 nan 8.370 nan 0.000 0.564 157 S N 0.674 116.319 115.700 -0.092 0.000 3.919 157 S HA 0.343 4.814 4.470 0.002 0.000 0.245 157 S C -0.405 174.238 174.600 0.072 0.000 1.344 157 S CA -0.594 57.628 58.200 0.037 0.000 0.896 157 S CB -1.230 61.993 63.200 0.038 0.000 1.557 157 S HN 0.293 nan 8.310 nan 0.000 0.468 158 V N 2.915 122.895 119.914 0.110 0.000 3.007 158 V HA 0.732 4.853 4.120 0.002 0.000 0.311 158 V C -0.912 175.291 176.094 0.182 0.000 1.120 158 V CA -1.181 61.167 62.300 0.080 0.000 0.980 158 V CB 1.959 33.767 31.823 -0.027 0.000 1.033 158 V HN 0.490 nan 8.190 nan 0.000 0.429 159 L N 2.818 124.090 121.223 0.082 0.000 2.343 159 L HA 0.626 4.968 4.340 0.002 0.000 0.278 159 L C -0.441 176.348 176.870 -0.136 0.000 0.996 159 L CA -0.193 54.643 54.840 -0.008 0.000 0.831 159 L CB 1.563 43.440 42.059 -0.303 0.000 1.232 159 L HN 0.909 nan 8.230 nan 0.000 0.413 160 Q N 5.860 125.508 119.800 -0.254 0.000 2.282 160 Q HA 0.584 4.925 4.340 0.002 0.000 0.260 160 Q C -1.143 174.722 176.000 -0.224 0.000 0.964 160 Q CA -0.544 55.035 55.803 -0.372 0.000 0.880 160 Q CB 2.990 31.182 28.738 -0.910 0.000 1.286 160 Q HN 0.600 nan 8.270 nan 0.000 0.445 161 I N 1.712 122.255 120.570 -0.045 0.000 2.411 161 I HA 0.525 4.696 4.170 0.002 0.000 0.284 161 I C -0.612 175.609 176.117 0.173 0.000 1.012 161 I CA -0.805 60.534 61.300 0.065 0.000 1.119 161 I CB 1.645 39.654 38.000 0.016 0.000 1.261 161 I HN 0.558 nan 8.210 nan 0.000 0.448 162 A N 5.410 128.392 122.820 0.269 0.000 2.304 162 A HA 0.945 5.267 4.320 0.002 0.000 0.323 162 A C -0.385 177.401 177.584 0.336 0.000 1.195 162 A CA -0.369 51.867 52.037 0.332 0.000 0.826 162 A CB 1.181 20.360 19.000 0.298 0.000 1.184 162 A HN 0.844 nan 8.150 nan 0.000 0.496 163 A N 1.718 124.713 122.820 0.292 0.000 2.547 163 A HA 0.600 4.921 4.320 0.002 0.000 0.297 163 A C -0.869 176.419 177.584 -0.494 0.000 1.056 163 A CA -0.589 51.477 52.037 0.048 0.000 0.688 163 A CB 0.522 19.524 19.000 0.003 0.000 1.282 163 A HN 1.116 nan 8.150 nan 0.000 0.400 164 H N 0.809 119.294 119.070 -0.974 0.000 2.722 164 H HA 0.253 4.810 4.556 0.002 0.000 0.328 164 H C 0.969 175.989 175.328 -0.514 0.000 1.067 164 H CA 0.443 55.774 56.048 -1.195 0.000 1.447 164 H CB 0.855 30.072 29.762 -0.909 0.000 1.469 164 H HN 0.782 nan 8.280 nan 0.000 0.544 165 E N 3.141 123.113 120.200 -0.380 0.000 2.268 165 E HA -0.153 4.198 4.350 0.002 0.000 0.195 165 E C 1.177 177.772 176.600 -0.008 0.000 0.995 165 E CA 0.613 56.916 56.400 -0.162 0.000 0.836 165 E CB 0.272 29.860 29.700 -0.188 0.000 0.763 165 E HN 0.721 nan 8.360 nan 0.000 0.491 166 E N 0.111 120.439 120.200 0.213 0.000 2.347 166 E HA -0.080 4.271 4.350 0.002 0.000 0.196 166 E C 1.880 178.476 176.600 -0.008 0.000 1.008 166 E CA 0.554 57.011 56.400 0.095 0.000 0.852 166 E CB 0.463 30.217 29.700 0.091 0.000 0.783 166 E HN 0.166 nan 8.360 nan 0.000 0.505 167 V N -0.014 119.887 119.914 -0.022 0.000 2.788 167 V HA 0.029 4.150 4.120 0.002 0.000 0.241 167 V C 0.834 176.895 176.094 -0.056 0.000 1.083 167 V CA 0.488 62.749 62.300 -0.065 0.000 1.103 167 V CB 0.937 32.703 31.823 -0.094 0.000 0.800 167 V HN -0.137 nan 8.190 nan 0.000 0.476 168 V N 2.732 122.607 119.914 -0.066 0.000 2.357 168 V HA 0.406 4.527 4.120 0.002 0.000 0.281 168 V C -2.643 173.397 176.094 -0.090 0.000 1.015 168 V CA -1.783 60.476 62.300 -0.068 0.000 0.827 168 V CB 1.272 33.059 31.823 -0.060 0.000 1.018 168 V HN 0.286 nan 8.190 nan 0.000 0.432 169 P HA 0.087 nan 4.420 nan 0.000 0.270 169 P C 0.883 178.082 177.300 -0.170 0.000 1.223 169 P CA -0.269 62.762 63.100 -0.116 0.000 0.785 169 P CB 0.872 32.513 31.700 -0.098 0.000 0.923 170 L N 2.708 123.790 121.223 -0.236 0.000 2.042 170 L HA -0.217 4.124 4.340 0.002 0.000 0.210 170 L C 1.806 178.328 176.870 -0.581 0.000 1.076 170 L CA 2.215 56.812 54.840 -0.405 0.000 0.749 170 L CB -1.293 40.489 42.059 -0.461 0.000 0.893 170 L HN 0.460 nan 8.230 nan 0.000 0.432 171 D N -1.019 119.125 120.400 -0.426 0.000 2.178 171 D HA -0.302 4.339 4.640 0.002 0.000 0.201 171 D C 1.878 178.105 176.300 -0.121 0.000 0.980 171 D CA 1.634 55.456 54.000 -0.296 0.000 0.842 171 D CB -0.464 40.244 40.800 -0.154 0.000 0.948 171 D HN 0.683 nan 8.370 nan 0.000 0.472 172 E N -0.293 119.843 120.200 -0.108 0.000 2.072 172 E HA -0.136 4.215 4.350 0.002 0.000 0.191 172 E C 2.237 178.827 176.600 -0.017 0.000 0.985 172 E CA 0.267 56.638 56.400 -0.047 0.000 0.801 172 E CB -0.115 29.554 29.700 -0.051 0.000 0.750 172 E HN 0.189 nan 8.360 nan 0.000 0.452 173 L N 0.549 121.749 121.223 -0.037 0.000 2.042 173 L HA -0.201 4.140 4.340 0.002 0.000 0.210 173 L C 1.934 178.911 176.870 0.179 0.000 1.076 173 L CA 1.744 56.607 54.840 0.038 0.000 0.749 173 L CB -0.735 41.339 42.059 0.024 0.000 0.893 173 L HN 0.311 nan 8.230 nan 0.000 0.432 174 Y N -0.277 120.021 120.300 -0.003 0.000 2.165 174 Y HA -0.319 4.232 4.550 0.001 0.000 0.286 174 Y C 2.602 178.515 175.900 0.023 0.000 1.155 174 Y CA 1.175 59.314 58.100 0.064 0.000 1.164 174 Y CB -0.152 38.299 38.460 -0.015 0.000 0.978 174 Y HN 0.219 nan 8.280 nan 0.000 0.513 175 K N 0.316 120.809 120.400 0.154 0.000 2.097 175 K HA -0.181 4.140 4.320 0.002 0.000 0.206 175 K C 1.816 178.400 176.600 -0.026 0.000 1.049 175 K CA 1.418 57.735 56.287 0.049 0.000 0.933 175 K CB -0.199 32.320 32.500 0.032 0.000 0.717 175 K HN 0.320 nan 8.250 nan 0.000 0.442 176 I N 0.460 121.018 120.570 -0.020 0.000 2.252 176 I HA -0.340 3.831 4.170 0.002 0.000 0.245 176 I C 2.347 178.388 176.117 -0.126 0.000 1.102 176 I CA 0.918 62.183 61.300 -0.058 0.000 1.385 176 I CB -0.241 37.740 38.000 -0.032 0.000 1.064 176 I HN 0.239 nan 8.210 nan 0.000 0.414 177 C N 0.437 119.648 119.300 -0.147 0.000 2.425 177 C HA -0.159 4.302 4.460 0.002 0.000 0.277 177 C C 2.806 177.399 174.990 -0.661 0.000 1.280 177 C CA 0.768 59.591 59.018 -0.325 0.000 1.744 177 C CB -0.891 26.728 27.740 -0.203 0.000 1.989 177 C HN 0.434 nan 8.230 nan 0.000 0.491 178 K N 0.765 120.759 120.400 -0.676 0.000 2.057 178 K HA -0.121 4.200 4.320 0.002 0.000 0.207 178 K C 1.781 178.222 176.600 -0.266 0.000 1.049 178 K CA 1.433 57.395 56.287 -0.543 0.000 0.931 178 K CB -0.223 32.145 32.500 -0.220 0.000 0.714 178 K HN 0.459 nan 8.250 nan 0.000 0.440 179 I N 0.873 121.331 120.570 -0.187 0.000 2.163 179 I HA -0.290 3.881 4.170 0.002 0.000 0.243 179 I C 2.461 178.497 176.117 -0.136 0.000 1.085 179 I CA 1.312 62.539 61.300 -0.123 0.000 1.347 179 I CB -0.366 37.578 38.000 -0.094 0.000 1.044 179 I HN 0.245 nan 8.210 nan 0.000 0.408 180 A N 0.651 123.363 122.820 -0.179 0.000 1.902 180 A HA -0.271 4.050 4.320 0.002 0.000 0.217 180 A C 2.318 179.813 177.584 -0.149 0.000 1.181 180 A CA 2.009 53.935 52.037 -0.185 0.000 0.623 180 A CB -0.565 18.304 19.000 -0.219 0.000 0.818 180 A HN 0.309 nan 8.150 nan 0.000 0.443 181 R N 0.323 120.721 120.500 -0.169 0.000 2.096 181 R HA -0.129 4.212 4.340 0.002 0.000 0.235 181 R C 1.864 178.159 176.300 -0.009 0.000 1.127 181 R CA 2.166 58.223 56.100 -0.073 0.000 0.968 181 R CB -0.543 29.704 30.300 -0.089 0.000 0.861 181 R HN 0.694 nan 8.270 nan 0.000 0.440 182 E N -0.255 119.925 120.200 -0.033 0.000 2.072 182 E HA -0.123 4.228 4.350 0.002 0.000 0.191 182 E C 1.898 178.510 176.600 0.020 0.000 0.985 182 E CA 1.416 57.818 56.400 0.003 0.000 0.801 182 E CB -0.105 29.589 29.700 -0.010 0.000 0.750 182 E HN 0.313 nan 8.360 nan 0.000 0.452 183 L N 0.637 121.857 121.223 -0.004 0.000 2.201 183 L HA -0.086 4.255 4.340 0.002 0.000 0.212 183 L C 2.341 179.270 176.870 0.097 0.000 1.105 183 L CA 1.282 56.137 54.840 0.024 0.000 0.775 183 L CB -0.453 41.581 42.059 -0.042 0.000 0.913 183 L HN 0.258 nan 8.230 nan 0.000 0.440 184 T N -2.913 111.682 114.554 0.069 0.000 3.144 184 T HA 0.100 4.451 4.350 0.002 0.000 0.249 184 T C 0.668 175.468 174.700 0.166 0.000 1.089 184 T CA -0.253 61.931 62.100 0.142 0.000 0.989 184 T CB -0.037 68.877 68.868 0.077 0.000 0.992 184 T HN 0.016 nan 8.240 nan 0.000 0.540 185 L N 2.896 124.196 121.223 0.128 0.000 2.480 185 L HA 0.472 4.813 4.340 0.002 0.000 0.243 185 L C -0.863 176.048 176.870 0.068 0.000 1.315 185 L CA 0.070 54.980 54.840 0.116 0.000 1.231 185 L CB -0.718 41.404 42.059 0.105 0.000 1.444 185 L HN 0.188 nan 8.230 nan 0.000 0.409 186 D N 0.933 121.369 120.400 0.059 0.000 2.861 186 D HA 0.036 4.677 4.640 0.002 0.000 0.216 186 D C 0.722 176.980 176.300 -0.071 0.000 1.323 186 D CA -0.011 53.974 54.000 -0.025 0.000 0.917 186 D CB 1.303 42.093 40.800 -0.016 0.000 1.582 186 D HN 0.564 nan 8.370 nan 0.000 0.576 187 E N 2.759 122.892 120.200 -0.111 0.000 2.160 187 E HA -0.205 4.146 4.350 0.002 0.000 0.195 187 E C 0.904 177.439 176.600 -0.110 0.000 0.991 187 E CA 0.889 57.226 56.400 -0.105 0.000 0.810 187 E CB 0.039 29.673 29.700 -0.110 0.000 0.742 187 E HN 0.361 nan 8.360 nan 0.000 0.466 188 K N -0.142 120.112 120.400 -0.243 0.000 2.152 188 K HA -0.142 4.179 4.320 0.002 0.000 0.206 188 K C 0.425 176.990 176.600 -0.058 0.000 1.048 188 K CA 1.414 57.516 56.287 -0.309 0.000 0.933 188 K CB -0.092 31.991 32.500 -0.695 0.000 0.721 188 K HN 0.323 nan 8.250 nan 0.000 0.447 189 Y N -0.713 119.716 120.300 0.215 0.000 2.715 189 Y HA 0.317 4.868 4.550 0.003 0.000 0.255 189 Y C -0.064 176.035 175.900 0.332 0.000 1.139 189 Y CA -0.841 57.456 58.100 0.327 0.000 1.151 189 Y CB -0.209 38.323 38.460 0.120 0.000 1.201 189 Y HN -0.076 nan 8.280 nan 0.000 0.556 190 M N 2.859 122.676 119.600 0.361 0.000 2.341 190 M HA 0.311 4.792 4.480 0.002 0.000 0.336 190 M C -0.289 176.271 176.300 0.433 0.000 1.489 190 M CA -0.425 55.034 55.300 0.265 0.000 1.278 190 M CB -0.035 32.571 32.600 0.009 0.000 1.657 190 M HN 0.152 nan 8.290 nan 0.000 0.455 191 V N 3.031 123.223 119.914 0.464 0.000 2.539 191 V HA 0.695 4.816 4.120 0.002 0.000 0.292 191 V C 0.945 177.301 176.094 0.437 0.000 1.045 191 V CA -0.183 62.397 62.300 0.466 0.000 0.945 191 V CB 1.101 33.129 31.823 0.342 0.000 0.993 191 V HN 0.887 nan 8.190 nan 0.000 0.464 192 G N 4.186 113.110 108.800 0.207 0.000 2.421 192 G HA2 0.004 3.965 3.960 0.002 0.000 0.216 192 G HA3 0.004 3.965 3.960 0.002 0.000 0.216 192 G C 0.757 175.619 174.900 -0.063 0.000 1.171 192 G CA 0.299 45.269 45.100 -0.217 0.000 0.775 192 G HN 0.782 nan 8.290 nan 0.000 0.543 193 R N -0.888 119.610 120.500 -0.002 0.000 2.604 193 R HA 0.499 4.840 4.340 0.002 0.000 0.281 193 R C -1.816 174.511 176.300 0.044 0.000 1.020 193 R CA -0.723 55.386 56.100 0.015 0.000 0.899 193 R CB 2.804 33.078 30.300 -0.043 0.000 1.205 193 R HN -0.022 nan 8.270 nan 0.000 0.450 194 V N 4.751 124.715 119.914 0.083 0.000 2.407 194 V HA 0.442 4.564 4.120 0.002 0.000 0.278 194 V C 0.085 176.256 176.094 0.129 0.000 1.037 194 V CA -0.375 61.961 62.300 0.061 0.000 0.900 194 V CB 1.286 33.118 31.823 0.016 0.000 0.983 194 V HN 0.578 nan 8.190 nan 0.000 0.459 195 I N 3.963 124.566 120.570 0.054 0.000 2.436 195 I HA 0.601 4.772 4.170 0.002 0.000 0.289 195 I C 0.436 176.609 176.117 0.094 0.000 1.010 195 I CA -0.700 60.639 61.300 0.065 0.000 1.098 195 I CB 1.858 39.851 38.000 -0.012 0.000 1.266 195 I HN 0.637 nan 8.210 nan 0.000 0.434 196 A N 6.810 129.741 122.820 0.186 0.000 2.450 196 A HA 0.498 4.819 4.320 0.002 0.000 0.255 196 A C 0.170 177.857 177.584 0.172 0.000 1.096 196 A CA -0.220 51.948 52.037 0.219 0.000 0.778 196 A CB 0.126 19.345 19.000 0.364 0.000 1.031 196 A HN 0.656 nan 8.150 nan 0.000 0.494 197 R N 2.958 123.561 120.500 0.173 0.000 2.748 197 R HA 0.273 4.614 4.340 0.002 0.000 0.283 197 R C -3.000 173.437 176.300 0.228 0.000 1.507 197 R CA -1.897 54.320 56.100 0.196 0.000 1.666 197 R CB 0.551 31.000 30.300 0.248 0.000 1.237 197 R HN 0.553 nan 8.270 nan 0.000 0.633 198 P HA 0.115 nan 4.420 nan 0.000 0.269 198 P C -0.479 176.911 177.300 0.151 0.000 1.209 198 P CA 0.047 63.200 63.100 0.087 0.000 0.776 198 P CB 0.491 32.194 31.700 0.005 0.000 0.876 199 F N 0.899 120.780 119.950 -0.116 0.000 2.643 199 F HA 0.741 5.268 4.527 0.001 0.000 0.314 199 F C -0.925 174.651 175.800 -0.373 0.000 1.096 199 F CA -1.307 56.593 58.000 -0.166 0.000 0.953 199 F CB 1.124 40.039 39.000 -0.142 0.000 1.345 199 F HN 0.332 nan 8.300 nan 0.000 0.468 200 V N -1.134 118.671 119.914 -0.181 0.000 3.119 200 V HA 1.092 5.213 4.120 0.002 0.000 0.311 200 V C 0.043 176.222 176.094 0.141 0.000 1.259 200 V CA -0.528 61.517 62.300 -0.425 0.000 1.067 200 V CB 0.762 32.475 31.823 -0.183 0.000 1.123 200 V HN 2.325 nan 8.190 nan 0.000 0.463 201 G N 0.846 109.807 108.800 0.268 0.000 2.500 201 G HA2 0.195 4.156 3.960 0.002 0.000 0.209 201 G HA3 0.195 4.156 3.960 0.002 0.000 0.209 201 G C -1.077 174.066 174.900 0.404 0.000 1.283 201 G CA 0.077 45.371 45.100 0.325 0.000 0.960 201 G HN 1.299 nan 8.290 nan 0.000 0.528 202 E N 0.307 120.480 120.200 -0.045 0.000 2.359 202 E HA 0.655 5.006 4.350 0.002 0.000 0.266 202 E C -2.673 173.377 176.600 -0.917 0.000 0.920 202 E CA -1.700 54.567 56.400 -0.222 0.000 0.788 202 E CB 1.344 30.977 29.700 -0.112 0.000 1.279 202 E HN 0.410 nan 8.360 nan 0.000 0.438 203 P HA 0.024 nan 4.420 nan 0.000 0.261 203 P C 0.588 177.616 177.300 -0.453 0.000 1.173 203 P CA 1.533 64.280 63.100 -0.589 0.000 0.760 203 P CB 0.298 31.927 31.700 -0.119 0.000 0.783 204 G N 2.768 111.325 108.800 -0.405 0.000 2.176 204 G HA2 -0.289 3.672 3.960 0.002 0.000 0.253 204 G HA3 -0.289 3.672 3.960 0.002 0.000 0.253 204 G C 0.401 175.171 174.900 -0.217 0.000 0.979 204 G CA 0.228 45.198 45.100 -0.216 0.000 0.641 204 G HN 0.692 nan 8.290 nan 0.000 0.530 205 N N -0.630 117.853 118.700 -0.363 0.000 2.605 205 N HA 0.305 5.046 4.740 0.002 0.000 0.265 205 N C -0.486 174.921 175.510 -0.172 0.000 1.625 205 N CA -0.459 52.470 53.050 -0.202 0.000 0.862 205 N CB 0.120 38.525 38.487 -0.137 0.000 1.415 205 N HN 0.146 nan 8.380 nan 0.000 0.513 206 F N 0.723 120.708 119.950 0.057 0.000 2.396 206 F HA 0.304 4.830 4.527 -0.001 0.000 0.343 206 F C 0.903 176.736 175.800 0.056 0.000 1.104 206 F CA -0.050 58.009 58.000 0.098 0.000 1.161 206 F CB 1.549 40.581 39.000 0.053 0.000 1.146 206 F HN -0.081 nan 8.300 nan 0.000 0.522 207 T N 3.618 118.352 114.554 0.300 0.000 2.786 207 T HA 0.337 4.688 4.350 0.002 0.000 0.283 207 T C -0.224 174.580 174.700 0.173 0.000 0.992 207 T CA -0.855 61.345 62.100 0.166 0.000 0.954 207 T CB 0.816 69.748 68.868 0.108 0.000 0.934 207 T HN 0.412 nan 8.240 nan 0.000 0.440 208 R N 2.467 123.040 120.500 0.121 0.000 2.370 208 R HA 0.306 4.647 4.340 0.002 0.000 0.309 208 R C 1.075 177.430 176.300 0.091 0.000 1.059 208 R CA -0.373 55.797 56.100 0.118 0.000 0.981 208 R CB 0.215 30.561 30.300 0.077 0.000 0.972 208 R HN 0.697 nan 8.270 nan 0.000 0.437 209 T N 0.350 114.957 114.554 0.088 0.000 2.899 209 T HA 0.221 4.572 4.350 0.002 0.000 0.295 209 T C -1.756 172.977 174.700 0.055 0.000 1.033 209 T CA -1.583 60.549 62.100 0.054 0.000 1.084 209 T CB 1.010 69.894 68.868 0.027 0.000 0.979 209 T HN 0.386 nan 8.240 nan 0.000 0.532 210 P HA 0.242 nan 4.420 nan 0.000 0.237 210 P C -0.925 176.405 177.300 0.050 0.000 1.788 210 P CA -0.257 62.867 63.100 0.041 0.000 1.061 210 P CB -0.644 31.073 31.700 0.029 0.000 1.967 211 N N 1.488 120.229 118.700 0.068 0.000 2.400 211 N HA 0.273 5.014 4.740 0.002 0.000 0.288 211 N C -0.617 174.952 175.510 0.098 0.000 1.024 211 N CA -0.767 52.342 53.050 0.099 0.000 0.894 211 N CB 1.185 39.749 38.487 0.129 0.000 1.173 211 N HN -0.016 nan 8.380 nan 0.000 0.487 212 R N 3.273 123.832 120.500 0.098 0.000 2.352 212 R HA 0.242 4.583 4.340 0.002 0.000 0.304 212 R C -1.576 174.764 176.300 0.066 0.000 1.104 212 R CA -0.476 55.656 56.100 0.054 0.000 0.991 212 R CB 0.061 30.366 30.300 0.009 0.000 1.140 212 R HN 0.668 nan 8.270 nan 0.000 0.540 213 H N 3.262 122.284 119.070 -0.081 0.000 3.224 213 H HA 0.195 4.752 4.556 0.002 0.000 0.331 213 H C -1.659 173.497 175.328 -0.286 0.000 1.002 213 H CA -0.565 55.325 56.048 -0.263 0.000 1.473 213 H CB 1.336 30.863 29.762 -0.392 0.000 1.830 213 H HN 0.804 nan 8.280 nan 0.000 0.485 214 D N 2.620 122.692 120.400 -0.547 0.000 2.652 214 D HA 0.291 4.932 4.640 0.002 0.000 0.285 214 D C -1.451 174.444 176.300 -0.675 0.000 1.173 214 D CA -0.612 53.171 54.000 -0.361 0.000 0.981 214 D CB 1.259 41.980 40.800 -0.132 0.000 1.440 214 D HN 0.275 nan 8.370 nan 0.000 0.485 215 Y N -0.648 119.584 120.300 -0.113 0.000 2.349 215 Y HA 0.676 5.227 4.550 0.002 0.000 0.324 215 Y C 0.013 175.894 175.900 -0.032 0.000 1.005 215 Y CA -1.058 56.995 58.100 -0.078 0.000 1.240 215 Y CB 2.002 40.435 38.460 -0.045 0.000 1.117 215 Y HN 0.752 nan 8.280 nan 0.000 0.463 216 A N 3.394 126.256 122.820 0.069 0.000 2.344 216 A HA 0.923 5.244 4.320 0.002 0.000 0.307 216 A C -1.153 176.518 177.584 0.144 0.000 1.151 216 A CA -0.872 51.211 52.037 0.076 0.000 0.842 216 A CB 1.197 20.199 19.000 0.004 0.000 1.350 216 A HN 0.730 nan 8.150 nan 0.000 0.459 217 L N 0.647 122.000 121.223 0.216 0.000 2.334 217 L HA 0.403 4.744 4.340 0.002 0.000 0.275 217 L C 0.214 177.218 176.870 0.224 0.000 1.036 217 L CA -0.694 54.322 54.840 0.294 0.000 0.807 217 L CB 1.430 43.795 42.059 0.511 0.000 1.231 217 L HN 0.692 nan 8.230 nan 0.000 0.438 218 K N 1.951 122.420 120.400 0.115 0.000 2.258 218 K HA 0.265 4.586 4.320 0.002 0.000 0.264 218 K C -2.301 174.039 176.600 -0.435 0.000 1.007 218 K CA -1.564 54.686 56.287 -0.062 0.000 0.941 218 K CB 0.256 32.744 32.500 -0.021 0.000 0.966 218 K HN 0.254 nan 8.250 nan 0.000 0.480 219 P HA -0.093 nan 4.420 nan 0.000 0.266 219 P C -0.637 176.237 177.300 -0.710 0.000 1.193 219 P CA 0.224 62.219 63.100 -1.842 0.000 0.770 219 P CB 0.229 31.191 31.700 -1.229 0.000 0.836 220 F N 2.492 122.140 119.950 -0.505 0.000 2.662 220 F HA 0.471 4.999 4.527 0.001 0.000 0.365 220 F C 1.509 177.294 175.800 -0.024 0.000 1.222 220 F CA 0.012 57.958 58.000 -0.090 0.000 1.315 220 F CB -1.334 37.722 39.000 0.094 0.000 1.711 220 F HN 0.414 nan 8.300 nan 0.000 0.651 221 G N 0.746 109.607 108.800 0.101 0.000 2.321 221 G HA2 0.058 4.019 3.960 0.002 0.000 0.339 221 G HA3 0.058 4.019 3.960 0.002 0.000 0.339 221 G C -1.091 173.828 174.900 0.030 0.000 1.518 221 G CA -1.449 43.709 45.100 0.097 0.000 0.994 221 G HN 0.182 nan 8.290 nan 0.000 0.668 222 R N 0.733 121.259 120.500 0.043 0.000 2.347 222 R HA 0.459 4.800 4.340 0.002 0.000 0.304 222 R C 1.084 177.409 176.300 0.042 0.000 1.072 222 R CA 0.355 56.469 56.100 0.024 0.000 0.980 222 R CB 0.726 31.040 30.300 0.023 0.000 0.986 222 R HN 0.784 nan 8.270 nan 0.000 0.448 223 T N -1.870 112.699 114.554 0.025 0.000 2.849 223 T HA 0.129 4.480 4.350 0.002 0.000 0.276 223 T C 1.531 176.249 174.700 0.029 0.000 0.971 223 T CA -0.965 61.166 62.100 0.052 0.000 0.949 223 T CB 1.065 69.959 68.868 0.044 0.000 1.093 223 T HN 0.187 nan 8.240 nan 0.000 0.545 224 V N 0.773 120.711 119.914 0.039 0.000 2.490 224 V HA -0.167 3.954 4.120 0.002 0.000 0.250 224 V C 2.692 178.771 176.094 -0.026 0.000 1.061 224 V CA 1.925 64.232 62.300 0.012 0.000 1.064 224 V CB -1.071 30.764 31.823 0.019 0.000 0.670 224 V HN 0.797 nan 8.190 nan 0.000 0.461 225 M N -0.036 119.529 119.600 -0.058 0.000 2.086 225 M HA -0.199 4.282 4.480 0.002 0.000 0.261 225 M C 2.037 178.303 176.300 -0.057 0.000 1.067 225 M CA 2.252 57.499 55.300 -0.088 0.000 1.116 225 M CB -0.752 31.743 32.600 -0.174 0.000 1.348 225 M HN 0.378 nan 8.290 nan 0.000 0.407 226 N N -0.037 118.637 118.700 -0.044 0.000 2.060 226 N HA -0.244 4.497 4.740 0.002 0.000 0.195 226 N C 1.663 177.169 175.510 -0.006 0.000 1.028 226 N CA 1.603 54.640 53.050 -0.021 0.000 0.861 226 N CB -0.137 38.343 38.487 -0.012 0.000 1.029 226 N HN 0.250 nan 8.380 nan 0.000 0.428 227 E N 0.931 121.131 120.200 0.001 0.000 2.072 227 E HA -0.050 4.301 4.350 0.002 0.000 0.191 227 E C 1.782 178.402 176.600 0.035 0.000 0.985 227 E CA 0.902 57.313 56.400 0.018 0.000 0.801 227 E CB -0.224 29.488 29.700 0.020 0.000 0.750 227 E HN 0.338 nan 8.360 nan 0.000 0.452 228 L N 0.326 121.554 121.223 0.008 0.000 2.017 228 L HA -0.164 4.177 4.340 0.002 0.000 0.208 228 L C 2.691 179.605 176.870 0.073 0.000 1.073 228 L CA 1.755 56.608 54.840 0.022 0.000 0.745 228 L CB -0.501 41.492 42.059 -0.110 0.000 0.894 228 L HN 0.145 nan 8.230 nan 0.000 0.432 229 K N 0.194 120.603 120.400 0.014 0.000 2.032 229 K HA -0.220 4.101 4.320 0.002 0.000 0.209 229 K C 1.637 178.241 176.600 0.006 0.000 1.048 229 K CA 1.972 58.261 56.287 0.002 0.000 0.927 229 K CB -0.036 32.453 32.500 -0.017 0.000 0.712 229 K HN 0.195 nan 8.250 nan 0.000 0.441 230 D N 0.093 120.500 120.400 0.012 0.000 2.218 230 D HA -0.076 4.565 4.640 0.002 0.000 0.204 230 D C 1.144 177.453 176.300 0.014 0.000 0.976 230 D CA 0.949 54.955 54.000 0.010 0.000 0.853 230 D CB 0.060 40.868 40.800 0.013 0.000 0.939 230 D HN 0.098 nan 8.370 nan 0.000 0.481 231 S N 0.016 115.745 115.700 0.048 0.000 2.597 231 S HA 0.012 4.483 4.470 0.002 0.000 0.224 231 S C 0.066 174.619 174.600 -0.079 0.000 0.955 231 S CA -0.133 58.100 58.200 0.054 0.000 0.933 231 S CB 0.416 63.735 63.200 0.198 0.000 0.788 231 S HN 0.099 nan 8.310 nan 0.000 0.488 232 D N -0.019 120.327 120.400 -0.090 0.000 3.017 232 D HA -0.180 4.461 4.640 0.002 0.000 0.220 232 D C -0.867 175.243 176.300 -0.317 0.000 1.141 232 D CA 0.641 54.532 54.000 -0.181 0.000 0.848 232 D CB -1.739 38.940 40.800 -0.203 0.000 1.102 232 D HN 0.477 nan 8.370 nan 0.000 0.427 233 Y N 0.565 120.804 120.300 -0.102 0.000 2.403 233 Y HA 0.390 4.942 4.550 0.002 0.000 0.323 233 Y C 1.268 177.090 175.900 -0.130 0.000 1.226 233 Y CA -0.667 57.337 58.100 -0.159 0.000 1.235 233 Y CB 0.771 39.036 38.460 -0.325 0.000 1.248 233 Y HN -0.127 nan 8.280 nan 0.000 0.489 234 D N 1.455 121.900 120.400 0.075 0.000 2.304 234 D HA 0.269 4.910 4.640 0.002 0.000 0.250 234 D C -0.999 175.256 176.300 -0.076 0.000 1.107 234 D CA 0.175 54.176 54.000 0.002 0.000 0.885 234 D CB 1.733 42.566 40.800 0.055 0.000 1.192 234 D HN 0.133 nan 8.370 nan 0.000 0.436 235 V N 4.072 123.921 119.914 -0.109 0.000 2.385 235 V HA 0.272 4.393 4.120 0.002 0.000 0.277 235 V C 0.167 176.182 176.094 -0.131 0.000 1.012 235 V CA -0.634 61.595 62.300 -0.118 0.000 0.832 235 V CB 0.931 32.708 31.823 -0.076 0.000 1.028 235 V HN 0.369 nan 8.190 nan 0.000 0.436 236 I N 4.146 124.595 120.570 -0.202 0.000 2.304 236 I HA 0.660 4.831 4.170 0.002 0.000 0.291 236 I C 0.662 176.741 176.117 -0.064 0.000 1.018 236 I CA -0.218 60.971 61.300 -0.185 0.000 1.260 236 I CB 1.521 39.312 38.000 -0.347 0.000 1.390 236 I HN 0.621 nan 8.210 nan 0.000 0.475 237 A N 8.247 131.044 122.820 -0.038 0.000 2.290 237 A HA 0.806 5.127 4.320 0.002 0.000 0.310 237 A C -0.454 177.119 177.584 -0.017 0.000 1.202 237 A CA -0.402 51.625 52.037 -0.016 0.000 0.837 237 A CB 0.418 19.396 19.000 -0.037 0.000 1.139 237 A HN 0.697 nan 8.150 nan 0.000 0.509 238 I N 2.492 123.063 120.570 0.001 0.000 2.465 238 I HA 0.602 4.773 4.170 0.002 0.000 0.291 238 I C 0.938 177.046 176.117 -0.015 0.000 1.014 238 I CA 0.202 61.508 61.300 0.011 0.000 1.093 238 I CB 1.678 39.716 38.000 0.062 0.000 1.267 238 I HN 1.107 nan 8.210 nan 0.000 0.431 239 G N 5.895 114.680 108.800 -0.025 0.000 2.498 239 G HA2 -0.229 3.732 3.960 0.002 0.000 0.251 239 G HA3 -0.229 3.732 3.960 0.002 0.000 0.251 239 G C 0.572 175.428 174.900 -0.073 0.000 1.170 239 G CA -0.321 44.753 45.100 -0.043 0.000 0.944 239 G HN 0.531 nan 8.290 nan 0.000 0.567 240 K N 0.615 120.956 120.400 -0.099 0.000 2.486 240 K HA 0.189 4.510 4.320 0.002 0.000 0.194 240 K C 2.569 179.062 176.600 -0.178 0.000 1.033 240 K CA 0.459 56.663 56.287 -0.137 0.000 1.004 240 K CB -0.239 32.166 32.500 -0.158 0.000 0.798 240 K HN 0.452 nan 8.250 nan 0.000 0.495 241 I N 0.763 121.226 120.570 -0.178 0.000 2.118 241 I HA -0.306 3.866 4.170 0.002 0.000 0.241 241 I C 2.411 178.517 176.117 -0.017 0.000 1.070 241 I CA 1.343 62.529 61.300 -0.189 0.000 1.327 241 I CB -1.306 36.502 38.000 -0.320 0.000 1.034 241 I HN 0.135 nan 8.210 nan 0.000 0.405 242 S N 0.482 116.165 115.700 -0.028 0.000 2.359 242 S HA -0.220 4.251 4.470 0.002 0.000 0.224 242 S C 1.699 176.301 174.600 0.004 0.000 1.035 242 S CA 1.894 60.101 58.200 0.011 0.000 1.018 242 S CB -0.215 62.971 63.200 -0.023 0.000 0.876 242 S HN 0.375 nan 8.310 nan 0.000 0.448 243 D N 1.103 121.467 120.400 -0.059 0.000 2.104 243 D HA -0.072 4.569 4.640 0.002 0.000 0.194 243 D C 1.842 178.083 176.300 -0.099 0.000 0.994 243 D CA 1.230 55.178 54.000 -0.087 0.000 0.830 243 D CB -0.447 40.282 40.800 -0.119 0.000 0.959 243 D HN 0.472 nan 8.370 nan 0.000 0.452 244 I N -0.526 119.937 120.570 -0.178 0.000 2.286 244 I HA -0.275 3.896 4.170 0.002 0.000 0.248 244 I C 1.291 177.322 176.117 -0.143 0.000 1.115 244 I CA 1.118 62.226 61.300 -0.320 0.000 1.392 244 I CB -0.153 37.452 38.000 -0.659 0.000 1.065 244 I HN 0.056 nan 8.210 nan 0.000 0.418 245 Y N -0.263 120.088 120.300 0.086 0.000 2.493 245 Y HA 0.083 4.635 4.550 0.002 0.000 0.275 245 Y C 0.555 176.466 175.900 0.017 0.000 1.183 245 Y CA -0.270 57.897 58.100 0.113 0.000 1.258 245 Y CB -0.230 38.263 38.460 0.056 0.000 1.108 245 Y HN 0.105 nan 8.280 nan 0.000 0.521 246 D N 0.719 121.185 120.400 0.111 0.000 2.701 246 D HA -0.224 4.417 4.640 0.002 0.000 0.235 246 D C 1.403 177.722 176.300 0.031 0.000 1.155 246 D CA 1.438 55.464 54.000 0.042 0.000 0.649 246 D CB -1.087 39.736 40.800 0.038 0.000 1.050 246 D HN 0.685 nan 8.370 nan 0.000 0.425 247 G N -0.829 107.999 108.800 0.047 0.000 2.184 247 G HA2 -0.345 3.616 3.960 0.002 0.000 0.264 247 G HA3 -0.345 3.616 3.960 0.002 0.000 0.264 247 G C 0.035 174.944 174.900 0.015 0.000 0.975 247 G CA 0.333 45.444 45.100 0.018 0.000 0.642 247 G HN 0.474 nan 8.290 nan 0.000 0.536 248 E N 0.640 120.862 120.200 0.037 0.000 2.328 248 E HA 0.410 4.761 4.350 0.002 0.000 0.265 248 E C 1.349 177.930 176.600 -0.031 0.000 1.057 248 E CA 1.031 57.433 56.400 0.004 0.000 0.916 248 E CB 0.330 30.030 29.700 0.000 0.000 0.993 248 E HN 1.422 nan 8.360 nan 0.000 0.446 249 G N 2.327 111.106 108.800 -0.035 0.000 2.162 249 G HA2 -0.278 3.683 3.960 0.002 0.000 0.260 249 G HA3 -0.278 3.683 3.960 0.002 0.000 0.260 249 G C 0.324 175.192 174.900 -0.053 0.000 0.976 249 G CA 0.248 45.319 45.100 -0.048 0.000 0.655 249 G HN 0.398 nan 8.290 nan 0.000 0.533 250 V N 1.396 121.285 119.914 -0.043 0.000 2.498 250 V HA 0.544 4.666 4.120 0.002 0.000 0.279 250 V C 1.616 177.686 176.094 -0.041 0.000 1.048 250 V CA 0.762 63.036 62.300 -0.043 0.000 0.967 250 V CB 1.374 33.178 31.823 -0.031 0.000 0.988 250 V HN 0.666 nan 8.190 nan 0.000 0.473 251 T N 0.627 115.151 114.554 -0.050 0.000 3.015 251 T HA 0.241 4.592 4.350 0.002 0.000 0.250 251 T C 0.356 175.027 174.700 -0.049 0.000 1.057 251 T CA 0.137 62.209 62.100 -0.047 0.000 1.066 251 T CB 0.387 69.226 68.868 -0.049 0.000 0.959 251 T HN 0.628 nan 8.240 nan 0.000 0.488 252 E N 0.195 120.359 120.200 -0.060 0.000 2.343 252 E HA 0.535 4.886 4.350 0.002 0.000 0.278 252 E C -1.855 174.714 176.600 -0.052 0.000 0.910 252 E CA -0.636 55.731 56.400 -0.055 0.000 0.757 252 E CB 2.212 31.873 29.700 -0.065 0.000 1.218 252 E HN 0.092 nan 8.360 nan 0.000 0.435 253 S N 4.259 119.935 115.700 -0.040 0.000 2.532 253 S HA 0.567 5.038 4.470 0.002 0.000 0.299 253 S C -1.269 173.314 174.600 -0.029 0.000 1.105 253 S CA -0.655 57.523 58.200 -0.036 0.000 1.018 253 S CB 0.549 63.727 63.200 -0.035 0.000 1.021 253 S HN 0.474 nan 8.310 nan 0.000 0.483 254 L N 5.429 126.638 121.223 -0.024 0.000 2.318 254 L HA 0.542 4.883 4.340 0.002 0.000 0.277 254 L C 0.555 177.415 176.870 -0.016 0.000 1.008 254 L CA -0.686 54.146 54.840 -0.014 0.000 0.846 254 L CB 1.175 43.232 42.059 -0.003 0.000 1.220 254 L HN 0.528 nan 8.230 nan 0.000 0.423 255 R N 1.438 121.926 120.500 -0.020 0.000 2.641 255 R HA 0.413 4.754 4.340 0.002 0.000 0.269 255 R C 0.157 176.447 176.300 -0.018 0.000 1.074 255 R CA 0.004 56.090 56.100 -0.025 0.000 1.133 255 R CB 1.193 31.476 30.300 -0.028 0.000 1.029 255 R HN 0.644 nan 8.270 nan 0.000 0.488 256 T N -2.154 112.386 114.554 -0.023 0.000 2.906 256 T HA 0.339 4.690 4.350 0.002 0.000 0.295 256 T C 0.336 175.018 174.700 -0.029 0.000 1.075 256 T CA -1.061 61.027 62.100 -0.020 0.000 1.005 256 T CB 1.983 70.842 68.868 -0.016 0.000 1.136 256 T HN 0.728 nan 8.240 nan 0.000 0.498 257 K N -0.175 120.209 120.400 -0.026 0.000 2.402 257 K HA 0.432 4.753 4.320 0.002 0.000 0.203 257 K C 0.355 176.930 176.600 -0.042 0.000 1.077 257 K CA -0.201 56.067 56.287 -0.032 0.000 1.051 257 K CB 0.459 32.946 32.500 -0.022 0.000 0.907 257 K HN 0.748 nan 8.250 nan 0.000 0.554 258 S N -1.081 114.592 115.700 -0.044 0.000 2.611 258 S HA 0.232 4.703 4.470 0.002 0.000 0.268 258 S C -0.283 174.278 174.600 -0.064 0.000 1.156 258 S CA -0.946 57.220 58.200 -0.057 0.000 0.817 258 S CB 0.866 64.046 63.200 -0.034 0.000 1.122 258 S HN 0.151 nan 8.310 nan 0.000 0.466 259 N N -0.062 118.577 118.700 -0.102 0.000 2.104 259 N HA -0.125 4.616 4.740 0.002 0.000 0.190 259 N C 1.434 176.935 175.510 -0.015 0.000 1.024 259 N CA 1.554 54.539 53.050 -0.109 0.000 0.853 259 N CB -0.294 38.054 38.487 -0.231 0.000 1.008 259 N HN 0.455 nan 8.380 nan 0.000 0.424 260 M N 0.678 120.275 119.600 -0.004 0.000 2.175 260 M HA -0.121 4.360 4.480 0.002 0.000 0.264 260 M C 1.593 177.903 176.300 0.017 0.000 1.063 260 M CA 1.287 56.599 55.300 0.019 0.000 1.119 260 M CB -1.050 31.559 32.600 0.015 0.000 1.377 260 M HN 0.075 nan 8.290 nan 0.000 0.415 261 D N 0.003 120.407 120.400 0.006 0.000 2.144 261 D HA -0.090 4.551 4.640 0.002 0.000 0.199 261 D C 2.012 178.323 176.300 0.018 0.000 0.984 261 D CA 1.640 55.645 54.000 0.008 0.000 0.834 261 D CB -0.269 40.530 40.800 -0.002 0.000 0.955 261 D HN 0.358 nan 8.370 nan 0.000 0.465 262 G N 0.177 108.988 108.800 0.018 0.000 2.440 262 G HA2 -0.242 3.719 3.960 0.002 0.000 0.218 262 G HA3 -0.242 3.719 3.960 0.002 0.000 0.218 262 G C 1.530 176.473 174.900 0.071 0.000 1.154 262 G CA 0.932 46.055 45.100 0.039 0.000 0.767 262 G HN 0.196 nan 8.290 nan 0.000 0.552 263 M N 0.984 120.631 119.600 0.077 0.000 2.229 263 M HA 0.007 4.488 4.480 0.002 0.000 0.264 263 M C 1.930 178.262 176.300 0.052 0.000 1.063 263 M CA 0.823 56.172 55.300 0.083 0.000 1.114 263 M CB -0.917 31.731 32.600 0.081 0.000 1.387 263 M HN 0.111 nan 8.290 nan 0.000 0.420 264 D N 0.593 121.017 120.400 0.039 0.000 2.117 264 D HA -0.134 4.507 4.640 0.002 0.000 0.197 264 D C 1.992 178.318 176.300 0.044 0.000 0.987 264 D CA 1.220 55.239 54.000 0.032 0.000 0.829 264 D CB -0.085 40.729 40.800 0.023 0.000 0.961 264 D HN 0.165 nan 8.370 nan 0.000 0.460 265 K N 0.367 120.797 120.400 0.051 0.000 2.155 265 K HA -0.024 4.297 4.320 0.002 0.000 0.203 265 K C 1.863 178.519 176.600 0.094 0.000 1.052 265 K CA 0.061 56.385 56.287 0.061 0.000 0.948 265 K CB -0.525 32.005 32.500 0.049 0.000 0.728 265 K HN 0.043 nan 8.250 nan 0.000 0.448 266 L N 0.214 121.502 121.223 0.109 0.000 2.012 266 L HA -0.160 4.181 4.340 0.002 0.000 0.210 266 L C 1.787 178.723 176.870 0.110 0.000 1.073 266 L CA 1.568 56.497 54.840 0.149 0.000 0.748 266 L CB -0.514 41.633 42.059 0.146 0.000 0.891 266 L HN -0.045 nan 8.230 nan 0.000 0.431 267 V N 0.066 120.016 119.914 0.060 0.000 2.332 267 V HA -0.321 3.800 4.120 0.002 0.000 0.248 267 V C 2.311 178.449 176.094 0.072 0.000 1.055 267 V CA 1.994 64.316 62.300 0.035 0.000 1.038 267 V CB -0.879 30.953 31.823 0.016 0.000 0.651 267 V HN 0.484 nan 8.190 nan 0.000 0.450 268 D N 0.392 120.841 120.400 0.082 0.000 2.123 268 D HA -0.170 4.471 4.640 0.002 0.000 0.196 268 D C 2.389 178.778 176.300 0.148 0.000 0.992 268 D CA 2.190 56.246 54.000 0.093 0.000 0.833 268 D CB -0.522 40.320 40.800 0.071 0.000 0.954 268 D HN 0.652 nan 8.370 nan 0.000 0.455 269 T N -0.973 113.700 114.554 0.197 0.000 2.904 269 T HA -0.057 4.294 4.350 0.002 0.000 0.267 269 T C 2.352 177.393 174.700 0.568 0.000 1.059 269 T CA 0.469 62.764 62.100 0.325 0.000 1.137 269 T CB -0.590 68.454 68.868 0.293 0.000 0.879 269 T HN 0.093 nan 8.240 nan 0.000 0.467 270 L N 1.395 122.851 121.223 0.388 0.000 2.079 270 L HA -0.066 4.275 4.340 0.002 0.000 0.210 270 L C 2.604 179.605 176.870 0.219 0.000 1.081 270 L CA 1.248 56.229 54.840 0.234 0.000 0.752 270 L CB -0.657 41.350 42.059 -0.086 0.000 0.896 270 L HN 0.271 nan 8.230 nan 0.000 0.433 271 N N -0.575 118.231 118.700 0.176 0.000 2.459 271 N HA 0.016 4.757 4.740 0.002 0.000 0.181 271 N C 0.554 176.165 175.510 0.168 0.000 1.046 271 N CA 0.648 53.781 53.050 0.138 0.000 0.904 271 N CB -0.029 38.517 38.487 0.097 0.000 0.964 271 N HN 0.325 nan 8.380 nan 0.000 0.444 272 M N 0.386 120.137 119.600 0.253 0.000 2.250 272 M HA 0.071 4.552 4.480 0.002 0.000 0.344 272 M C -0.117 176.364 176.300 0.302 0.000 1.150 272 M CA -0.409 55.056 55.300 0.275 0.000 1.147 272 M CB 0.790 33.583 32.600 0.322 0.000 1.498 272 M HN -0.198 nan 8.290 nan 0.000 0.461 273 D N 3.338 123.865 120.400 0.211 0.000 2.347 273 D HA 0.431 5.072 4.640 0.002 0.000 0.235 273 D C -1.490 174.945 176.300 0.225 0.000 1.149 273 D CA 0.048 54.134 54.000 0.143 0.000 0.850 273 D CB 0.160 41.011 40.800 0.086 0.000 1.061 273 D HN 0.356 nan 8.370 nan 0.000 0.487 274 F N 0.377 120.366 119.950 0.066 0.000 2.685 274 F HA 0.660 5.188 4.527 0.002 0.000 0.315 274 F C -1.075 174.756 175.800 0.052 0.000 1.126 274 F CA -1.064 56.959 58.000 0.039 0.000 0.950 274 F CB 1.687 40.695 39.000 0.014 0.000 1.360 274 F HN 0.053 nan 8.300 nan 0.000 0.469 275 T N 0.820 115.498 114.554 0.205 0.000 2.879 275 T HA 0.722 5.073 4.350 0.002 0.000 0.290 275 T C -0.277 174.568 174.700 0.243 0.000 0.993 275 T CA 0.422 62.616 62.100 0.157 0.000 0.975 275 T CB 0.695 69.687 68.868 0.207 0.000 0.981 275 T HN 2.039 nan 8.240 nan 0.000 0.439 276 G N 3.248 112.038 108.800 -0.016 0.000 2.217 276 G HA2 0.229 4.190 3.960 0.002 0.000 0.173 276 G HA3 0.229 4.190 3.960 0.002 0.000 0.173 276 G C -1.940 172.908 174.900 -0.088 0.000 1.324 276 G CA -0.287 44.489 45.100 -0.540 0.000 1.225 276 G HN 1.016 nan 8.290 nan 0.000 0.494 277 L N 1.033 122.205 121.223 -0.086 0.000 2.362 277 L HA 0.847 5.188 4.340 0.002 0.000 0.275 277 L C 0.123 176.901 176.870 -0.154 0.000 0.998 277 L CA -0.240 54.567 54.840 -0.055 0.000 0.820 277 L CB 2.059 44.061 42.059 -0.095 0.000 1.270 277 L HN 0.973 nan 8.230 nan 0.000 0.415 278 S N 5.699 121.297 115.700 -0.170 0.000 2.456 278 S HA 0.568 5.039 4.470 0.002 0.000 0.316 278 S C -1.127 173.565 174.600 0.153 0.000 1.089 278 S CA -0.469 57.659 58.200 -0.121 0.000 1.101 278 S CB 0.205 63.340 63.200 -0.108 0.000 0.995 278 S HN 0.554 nan 8.310 nan 0.000 0.468 279 F N 6.292 126.252 119.950 0.016 0.000 2.496 279 F HA 0.548 5.076 4.527 0.002 0.000 0.341 279 F C -1.166 174.702 175.800 0.112 0.000 1.134 279 F CA -1.294 56.755 58.000 0.080 0.000 0.968 279 F CB 1.087 40.117 39.000 0.050 0.000 1.205 279 F HN 0.532 nan 8.300 nan 0.000 0.436 280 L N 6.207 127.731 121.223 0.503 0.000 2.329 280 L HA 0.492 4.833 4.340 0.002 0.000 0.279 280 L C -1.391 175.618 176.870 0.231 0.000 1.014 280 L CA -0.256 54.742 54.840 0.263 0.000 0.814 280 L CB 1.776 43.984 42.059 0.250 0.000 1.257 280 L HN 0.648 nan 8.230 nan 0.000 0.424 281 N N 3.873 122.629 118.700 0.094 0.000 2.392 281 N HA 0.499 5.240 4.740 0.002 0.000 0.283 281 N C -1.529 174.013 175.510 0.053 0.000 1.003 281 N CA -0.471 52.636 53.050 0.094 0.000 0.892 281 N CB 1.000 39.498 38.487 0.018 0.000 1.193 281 N HN 0.713 nan 8.380 nan 0.000 0.487 282 L N 4.410 125.674 121.223 0.069 0.000 2.270 282 L HA 0.312 4.653 4.340 0.002 0.000 0.286 282 L C 0.876 177.712 176.870 -0.056 0.000 1.059 282 L CA -0.402 54.425 54.840 -0.021 0.000 0.839 282 L CB 1.296 43.360 42.059 0.008 0.000 1.221 282 L HN 0.511 nan 8.230 nan 0.000 0.431 283 V N 2.056 121.905 119.914 -0.109 0.000 3.174 283 V HA -0.092 4.029 4.120 0.002 0.000 0.254 283 V C 1.546 177.552 176.094 -0.147 0.000 1.120 283 V CA 1.187 63.440 62.300 -0.079 0.000 1.114 283 V CB 0.185 31.967 31.823 -0.068 0.000 0.756 283 V HN 0.748 nan 8.190 nan 0.000 0.467 284 D N 0.498 120.723 120.400 -0.292 0.000 2.149 284 D HA -0.180 4.461 4.640 0.002 0.000 0.198 284 D C 1.901 178.039 176.300 -0.270 0.000 0.990 284 D CA 1.498 55.306 54.000 -0.319 0.000 0.839 284 D CB -0.298 40.309 40.800 -0.322 0.000 0.948 284 D HN 0.516 nan 8.370 nan 0.000 0.460 285 F N 0.937 120.819 119.950 -0.113 0.000 2.120 285 F HA -0.154 4.373 4.527 0.002 0.000 0.300 285 F C 2.287 177.824 175.800 -0.439 0.000 1.095 285 F CA 1.208 58.985 58.000 -0.371 0.000 1.249 285 F CB -0.878 37.927 39.000 -0.325 0.000 0.995 285 F HN -0.027 nan 8.300 nan 0.000 0.480 286 D N -0.431 119.965 120.400 -0.007 0.000 2.110 286 D HA -0.040 4.601 4.640 0.002 0.000 0.202 286 D C 2.199 178.551 176.300 0.087 0.000 0.975 286 D CA 1.248 55.270 54.000 0.037 0.000 0.839 286 D CB -0.240 40.635 40.800 0.125 0.000 0.996 286 D HN 0.087 nan 8.370 nan 0.000 0.464 287 A N -0.242 122.590 122.820 0.021 0.000 1.968 287 A HA 0.033 4.355 4.320 0.002 0.000 0.217 287 A C 2.171 179.666 177.584 -0.148 0.000 1.169 287 A CA 0.894 52.931 52.037 -0.001 0.000 0.638 287 A CB -0.439 18.522 19.000 -0.066 0.000 0.812 287 A HN 0.371 nan 8.150 nan 0.000 0.446 288 L N -3.336 117.642 121.223 -0.408 0.000 2.470 288 L HA 0.230 4.571 4.340 0.002 0.000 0.219 288 L C 1.778 178.145 176.870 -0.838 0.000 1.071 288 L CA 0.437 54.810 54.840 -0.778 0.000 0.850 288 L CB 0.011 41.283 42.059 -1.312 0.000 1.040 288 L HN 0.428 nan 8.230 nan 0.000 0.475 289 F N -1.242 118.660 119.950 -0.080 0.000 2.531 289 F HA 0.293 4.821 4.527 0.002 0.000 0.273 289 F C 2.390 178.224 175.800 0.058 0.000 0.960 289 F CA 0.339 58.309 58.000 -0.050 0.000 1.207 289 F CB -0.705 38.198 39.000 -0.161 0.000 1.012 289 F HN -0.138 nan 8.300 nan 0.000 0.738 290 G N 0.610 109.496 108.800 0.144 0.000 2.511 290 G HA2 -0.210 3.751 3.960 0.002 0.000 0.216 290 G HA3 -0.210 3.751 3.960 0.002 0.000 0.216 290 G C 1.418 176.380 174.900 0.104 0.000 1.218 290 G CA 1.128 46.355 45.100 0.212 0.000 0.788 290 G HN 0.313 nan 8.290 nan 0.000 0.560 291 H N 0.545 119.701 119.070 0.144 0.000 2.423 291 H HA 0.053 4.610 4.556 0.002 0.000 0.297 291 H C 2.627 178.003 175.328 0.080 0.000 1.075 291 H CA 1.023 57.135 56.048 0.107 0.000 1.342 291 H CB 0.093 29.896 29.762 0.067 0.000 1.395 291 H HN 0.307 nan 8.280 nan 0.000 0.530 292 R N 0.530 121.135 120.500 0.175 0.000 2.313 292 R HA 0.025 4.366 4.340 0.002 0.000 0.199 292 R C 0.122 176.498 176.300 0.126 0.000 0.958 292 R CA -0.147 56.025 56.100 0.119 0.000 1.047 292 R CB 0.396 30.737 30.300 0.069 0.000 0.955 292 R HN 0.026 nan 8.270 nan 0.000 0.481 293 R N 1.601 122.192 120.500 0.152 0.000 3.267 293 R HA -0.158 4.183 4.340 0.002 0.000 0.254 293 R C -0.955 175.413 176.300 0.113 0.000 0.993 293 R CA 0.665 56.843 56.100 0.132 0.000 0.670 293 R CB -2.204 28.153 30.300 0.095 0.000 1.125 293 R HN 0.294 nan 8.270 nan 0.000 0.434 294 D N 0.277 120.784 120.400 0.179 0.000 2.434 294 D HA 0.280 4.921 4.640 0.002 0.000 0.275 294 D C -1.178 175.202 176.300 0.132 0.000 1.172 294 D CA -2.240 51.856 54.000 0.160 0.000 0.916 294 D CB 1.042 42.010 40.800 0.279 0.000 1.041 294 D HN 0.031 nan 8.370 nan 0.000 0.501 295 P HA -0.185 nan 4.420 nan 0.000 0.218 295 P C 1.342 178.570 177.300 -0.121 0.000 1.149 295 P CA 0.843 63.853 63.100 -0.150 0.000 0.817 295 P CB 0.596 32.032 31.700 -0.440 0.000 0.785 296 Q N 0.848 120.553 119.800 -0.159 0.000 2.020 296 Q HA -0.095 4.247 4.340 0.002 0.000 0.202 296 Q C 2.416 178.398 176.000 -0.031 0.000 0.982 296 Q CA 2.503 58.343 55.803 0.063 0.000 0.838 296 Q CB -1.618 27.218 28.738 0.164 0.000 0.899 296 Q HN 0.199 nan 8.270 nan 0.000 0.423 297 G N -0.900 107.852 108.800 -0.081 0.000 2.422 297 G HA2 -0.295 3.666 3.960 0.002 0.000 0.218 297 G HA3 -0.295 3.666 3.960 0.002 0.000 0.218 297 G C 1.243 175.493 174.900 -1.084 0.000 1.146 297 G CA 0.915 45.754 45.100 -0.434 0.000 0.769 297 G HN 0.434 nan 8.290 nan 0.000 0.547 298 Y N 2.009 121.897 120.300 -0.686 0.000 2.145 298 Y HA -0.030 4.521 4.550 0.002 0.000 0.286 298 Y C 2.836 178.600 175.900 -0.226 0.000 1.145 298 Y CA 1.075 58.937 58.100 -0.398 0.000 1.148 298 Y CB -0.761 37.687 38.460 -0.019 0.000 0.981 298 Y HN 0.134 nan 8.280 nan 0.000 0.507 299 G N -0.468 108.369 108.800 0.062 0.000 2.446 299 G HA2 -0.278 3.684 3.960 0.002 0.000 0.217 299 G HA3 -0.278 3.684 3.960 0.002 0.000 0.217 299 G C 1.561 176.475 174.900 0.023 0.000 1.168 299 G CA 1.065 46.190 45.100 0.042 0.000 0.771 299 G HN 0.486 nan 8.290 nan 0.000 0.551 300 E N 0.499 120.668 120.200 -0.051 0.000 2.085 300 E HA -0.056 4.295 4.350 0.002 0.000 0.194 300 E C 2.915 179.507 176.600 -0.013 0.000 0.994 300 E CA 0.809 57.184 56.400 -0.042 0.000 0.801 300 E CB -0.200 29.458 29.700 -0.070 0.000 0.743 300 E HN 0.422 nan 8.360 nan 0.000 0.453 301 A N 1.026 123.794 122.820 -0.086 0.000 1.902 301 A HA -0.153 4.168 4.320 0.002 0.000 0.217 301 A C 2.174 179.994 177.584 0.393 0.000 1.181 301 A CA 1.004 53.090 52.037 0.083 0.000 0.623 301 A CB -0.578 18.417 19.000 -0.008 0.000 0.818 301 A HN 0.135 nan 8.150 nan 0.000 0.443 302 L N -0.861 120.601 121.223 0.398 0.000 2.046 302 L HA -0.258 4.083 4.340 0.002 0.000 0.208 302 L C 2.896 179.936 176.870 0.283 0.000 1.077 302 L CA 1.602 56.655 54.840 0.355 0.000 0.747 302 L CB -0.518 41.622 42.059 0.135 0.000 0.896 302 L HN 0.495 nan 8.230 nan 0.000 0.432 303 Q N -0.361 119.536 119.800 0.161 0.000 2.119 303 Q HA -0.207 4.134 4.340 0.002 0.000 0.201 303 Q C 2.076 178.127 176.000 0.085 0.000 0.972 303 Q CA 1.305 57.163 55.803 0.092 0.000 0.847 303 Q CB -0.039 28.727 28.738 0.048 0.000 0.903 303 Q HN 0.536 nan 8.270 nan 0.000 0.433 304 E N 0.064 120.333 120.200 0.115 0.000 2.077 304 E HA -0.223 4.128 4.350 0.002 0.000 0.193 304 E C 1.723 178.392 176.600 0.116 0.000 0.989 304 E CA 1.215 57.670 56.400 0.092 0.000 0.800 304 E CB -0.182 29.570 29.700 0.087 0.000 0.746 304 E HN 0.373 nan 8.360 nan 0.000 0.452 305 Y N 1.867 122.230 120.300 0.106 0.000 2.145 305 Y HA -0.251 4.300 4.550 0.002 0.000 0.286 305 Y C 1.830 177.763 175.900 0.056 0.000 1.145 305 Y CA 2.072 60.247 58.100 0.125 0.000 1.148 305 Y CB -0.391 38.260 38.460 0.317 0.000 0.981 305 Y HN -0.019 nan 8.280 nan 0.000 0.507 306 D N 0.012 120.287 120.400 -0.207 0.000 2.144 306 D HA -0.183 4.458 4.640 0.002 0.000 0.199 306 D C 2.131 178.251 176.300 -0.300 0.000 0.984 306 D CA 1.435 55.225 54.000 -0.349 0.000 0.834 306 D CB -0.298 40.446 40.800 -0.094 0.000 0.955 306 D HN 0.474 nan 8.370 nan 0.000 0.465 307 A N -0.100 122.615 122.820 -0.174 0.000 2.121 307 A HA -0.094 4.227 4.320 0.002 0.000 0.218 307 A C 1.995 179.470 177.584 -0.183 0.000 1.154 307 A CA 0.707 52.657 52.037 -0.143 0.000 0.679 307 A CB -0.270 18.686 19.000 -0.073 0.000 0.795 307 A HN 0.106 nan 8.150 nan 0.000 0.458 308 R N -0.463 119.902 120.500 -0.225 0.000 2.200 308 R HA 0.151 4.492 4.340 0.002 0.000 0.208 308 R C 1.746 177.854 176.300 -0.320 0.000 1.033 308 R CA 0.429 56.402 56.100 -0.212 0.000 1.000 308 R CB -0.745 29.471 30.300 -0.140 0.000 0.906 308 R HN 0.569 nan 8.270 nan 0.000 0.462 309 L N 0.809 121.740 121.223 -0.487 0.000 2.083 309 L HA -0.104 4.238 4.340 0.002 0.000 0.209 309 L C -0.662 175.600 176.870 -1.013 0.000 1.083 309 L CA 1.336 55.727 54.840 -0.749 0.000 0.752 309 L CB -1.362 40.179 42.059 -0.862 0.000 0.899 309 L HN 0.070 nan 8.230 nan 0.000 0.433 310 P HA -0.201 nan 4.420 nan 0.000 0.218 310 P C 1.362 178.520 177.300 -0.236 0.000 1.148 310 P CA 1.237 64.065 63.100 -0.453 0.000 0.822 310 P CB 0.096 31.683 31.700 -0.189 0.000 0.784 311 E N -0.305 119.768 120.200 -0.211 0.000 2.077 311 E HA -0.138 4.213 4.350 0.002 0.000 0.193 311 E C 1.777 178.320 176.600 -0.096 0.000 0.989 311 E CA 1.025 57.358 56.400 -0.112 0.000 0.800 311 E CB -0.351 29.293 29.700 -0.094 0.000 0.746 311 E HN -0.065 nan 8.360 nan 0.000 0.452 312 V N 0.899 120.710 119.914 -0.171 0.000 2.287 312 V HA -0.263 3.858 4.120 0.002 0.000 0.248 312 V C 2.132 178.277 176.094 0.086 0.000 1.053 312 V CA 1.706 63.947 62.300 -0.098 0.000 1.027 312 V CB -0.685 31.062 31.823 -0.127 0.000 0.646 312 V HN 0.299 nan 8.190 nan 0.000 0.447 313 F N 1.054 121.014 119.950 0.018 0.000 2.126 313 F HA -0.166 4.363 4.527 0.002 0.000 0.299 313 F C 2.512 178.350 175.800 0.064 0.000 1.096 313 F CA 1.031 59.089 58.000 0.096 0.000 1.255 313 F CB -1.697 37.348 39.000 0.076 0.000 0.997 313 F HN 0.157 nan 8.300 nan 0.000 0.479 314 A N -0.185 122.757 122.820 0.205 0.000 1.972 314 A HA -0.184 4.137 4.320 0.002 0.000 0.219 314 A C 2.175 179.801 177.584 0.070 0.000 1.169 314 A CA 1.534 53.639 52.037 0.113 0.000 0.635 314 A CB -0.598 18.439 19.000 0.061 0.000 0.810 314 A HN 0.396 nan 8.150 nan 0.000 0.446 315 K N -0.783 119.642 120.400 0.043 0.000 2.356 315 K HA 0.260 4.581 4.320 0.002 0.000 0.195 315 K C -0.167 176.425 176.600 -0.013 0.000 1.037 315 K CA -0.208 56.080 56.287 0.003 0.000 1.014 315 K CB -0.044 32.436 32.500 -0.034 0.000 0.815 315 K HN 0.381 nan 8.250 nan 0.000 0.507 316 L N 2.567 123.789 121.223 -0.001 0.000 2.490 316 L HA -0.011 4.330 4.340 0.002 0.000 0.274 316 L C 0.349 177.223 176.870 0.007 0.000 1.201 316 L CA 0.386 55.214 54.840 -0.020 0.000 0.869 316 L CB 0.233 42.283 42.059 -0.015 0.000 1.123 316 L HN 0.036 nan 8.230 nan 0.000 0.484 317 K N 2.170 122.584 120.400 0.023 0.000 2.132 317 K HA 0.198 4.519 4.320 0.002 0.000 0.241 317 K C 0.694 177.308 176.600 0.025 0.000 1.000 317 K CA -0.968 55.337 56.287 0.030 0.000 0.911 317 K CB 1.032 33.559 32.500 0.044 0.000 1.093 317 K HN 0.409 nan 8.250 nan 0.000 0.460 318 E N 1.400 121.615 120.200 0.026 0.000 2.160 318 E HA -0.186 4.165 4.350 0.002 0.000 0.195 318 E C 0.647 177.294 176.600 0.077 0.000 0.991 318 E CA 1.441 57.859 56.400 0.029 0.000 0.810 318 E CB -0.147 29.563 29.700 0.017 0.000 0.742 318 E HN 0.596 nan 8.360 nan 0.000 0.466 319 D N 0.560 121.013 120.400 0.088 0.000 2.491 319 D HA 0.059 4.700 4.640 0.002 0.000 0.228 319 D C -0.452 175.999 176.300 0.251 0.000 1.183 319 D CA -0.232 53.857 54.000 0.149 0.000 0.827 319 D CB -0.106 40.723 40.800 0.047 0.000 0.989 319 D HN -0.193 nan 8.370 nan 0.000 0.494 320 D N 0.652 121.169 120.400 0.195 0.000 2.185 320 D HA 0.409 5.050 4.640 0.002 0.000 0.247 320 D C -0.627 175.624 176.300 -0.081 0.000 1.027 320 D CA -0.606 53.486 54.000 0.154 0.000 0.861 320 D CB 2.382 43.311 40.800 0.216 0.000 1.202 320 D HN 0.067 nan 8.370 nan 0.000 0.453 321 L N 2.319 123.391 121.223 -0.251 0.000 2.362 321 L HA 0.481 4.822 4.340 0.002 0.000 0.275 321 L C -1.664 175.176 176.870 -0.050 0.000 0.998 321 L CA -0.843 53.707 54.840 -0.483 0.000 0.820 321 L CB 1.605 43.013 42.059 -1.085 0.000 1.270 321 L HN 0.233 nan 8.230 nan 0.000 0.415 322 L N 5.964 127.193 121.223 0.011 0.000 2.282 322 L HA 0.626 4.967 4.340 0.002 0.000 0.288 322 L C -1.493 175.468 176.870 0.151 0.000 1.033 322 L CA -0.047 54.899 54.840 0.176 0.000 0.807 322 L CB 1.128 43.335 42.059 0.246 0.000 1.209 322 L HN 0.601 nan 8.230 nan 0.000 0.423 323 L N 6.762 128.079 121.223 0.158 0.000 2.333 323 L HA 0.566 4.907 4.340 0.002 0.000 0.280 323 L C -0.781 176.175 176.870 0.142 0.000 1.004 323 L CA -0.445 54.475 54.840 0.133 0.000 0.820 323 L CB 1.803 43.922 42.059 0.099 0.000 1.247 323 L HN 0.566 nan 8.230 nan 0.000 0.416 324 I N 2.343 122.990 120.570 0.130 0.000 2.436 324 I HA 0.577 4.748 4.170 0.002 0.000 0.289 324 I C -0.008 176.134 176.117 0.042 0.000 1.010 324 I CA -0.032 61.341 61.300 0.122 0.000 1.098 324 I CB 2.263 40.370 38.000 0.177 0.000 1.266 324 I HN 0.585 nan 8.210 nan 0.000 0.434 325 T N 3.683 118.235 114.554 -0.003 0.000 2.626 325 T HA 0.884 5.235 4.350 0.002 0.000 0.299 325 T C -1.712 172.901 174.700 -0.145 0.000 1.181 325 T CA -0.272 61.771 62.100 -0.095 0.000 1.053 325 T CB 1.790 70.575 68.868 -0.138 0.000 1.566 325 T HN 0.702 nan 8.240 nan 0.000 0.486 326 A N 0.175 122.844 122.820 -0.251 0.000 2.564 326 A HA 0.707 5.029 4.320 0.002 0.000 0.288 326 A C -0.531 176.798 177.584 -0.425 0.000 1.164 326 A CA 0.078 51.941 52.037 -0.290 0.000 0.712 326 A CB 1.267 20.107 19.000 -0.267 0.000 1.303 326 A HN 0.836 nan 8.150 nan 0.000 0.418 327 D N -1.453 118.699 120.400 -0.414 0.000 2.474 327 D HA 0.266 4.907 4.640 0.002 0.000 0.213 327 D C 0.213 176.522 176.300 0.015 0.000 1.120 327 D CA 1.119 54.953 54.000 -0.278 0.000 0.836 327 D CB -0.029 40.630 40.800 -0.235 0.000 1.019 327 D HN 0.837 nan 8.370 nan 0.000 0.507 328 H N -3.186 115.867 119.070 -0.028 0.000 2.831 328 H HA 0.532 5.089 4.556 0.002 0.000 0.263 328 H C -0.444 174.821 175.328 -0.104 0.000 1.457 328 H CA -0.987 55.046 56.048 -0.026 0.000 1.130 328 H CB 0.542 30.251 29.762 -0.088 0.000 1.789 328 H HN 0.024 nan 8.280 nan 0.000 0.511 329 G N -0.933 107.916 108.800 0.083 0.000 2.491 329 G HA2 0.444 4.405 3.960 0.002 0.000 0.327 329 G HA3 0.444 4.405 3.960 0.002 0.000 0.327 329 G C -0.850 174.115 174.900 0.108 0.000 1.189 329 G CA -0.637 44.473 45.100 0.015 0.000 0.956 329 G HN 0.759 nan 8.290 nan 0.000 0.491 330 N N 0.091 118.825 118.700 0.055 0.000 2.785 330 N HA 0.058 4.799 4.740 0.002 0.000 0.224 330 N C -1.503 174.066 175.510 0.098 0.000 1.448 330 N CA -0.573 52.520 53.050 0.071 0.000 0.748 330 N CB 0.973 39.486 38.487 0.042 0.000 1.385 330 N HN 0.423 nan 8.380 nan 0.000 0.538 331 D N 2.114 122.537 120.400 0.039 0.000 2.382 331 D HA 0.107 4.748 4.640 0.002 0.000 0.259 331 D C -1.430 174.946 176.300 0.127 0.000 1.224 331 D CA -1.476 52.560 54.000 0.060 0.000 0.894 331 D CB 1.305 42.157 40.800 0.087 0.000 1.127 331 D HN 0.321 nan 8.370 nan 0.000 0.487 332 P HA -0.011 nan 4.420 nan 0.000 0.242 332 P C 1.087 178.434 177.300 0.079 0.000 1.197 332 P CA 0.496 63.680 63.100 0.140 0.000 0.765 332 P CB -0.285 31.529 31.700 0.190 0.000 0.936 333 I N -5.513 115.100 120.570 0.072 0.000 4.082 333 I HA 0.354 4.525 4.170 0.002 0.000 0.337 333 I C 0.535 176.680 176.117 0.046 0.000 1.352 333 I CA -0.659 60.648 61.300 0.013 0.000 1.097 333 I CB -0.604 37.339 38.000 -0.095 0.000 1.048 333 I HN -0.267 nan 8.210 nan 0.000 0.393 334 H N 3.291 122.375 119.070 0.023 0.000 2.690 334 H HA 0.412 4.969 4.556 0.002 0.000 0.365 334 H C -2.281 173.065 175.328 0.030 0.000 1.142 334 H CA -0.980 55.089 56.048 0.034 0.000 1.417 334 H CB 0.701 30.499 29.762 0.060 0.000 1.446 334 H HN 0.048 nan 8.280 nan 0.000 0.599 335 P HA 0.154 nan 4.420 nan 0.000 0.271 335 P C 0.152 177.446 177.300 -0.010 0.000 1.233 335 P CA 0.931 63.926 63.100 -0.174 0.000 0.789 335 P CB 0.444 31.996 31.700 -0.247 0.000 0.951 336 G N 0.772 109.584 108.800 0.019 0.000 2.598 336 G HA2 -0.181 3.781 3.960 0.002 0.000 0.244 336 G HA3 -0.181 3.781 3.960 0.002 0.000 0.244 336 G C 0.482 175.441 174.900 0.100 0.000 1.302 336 G CA 0.406 45.543 45.100 0.061 0.000 0.903 336 G HN 0.788 nan 8.290 nan 0.000 0.575 337 T N -2.966 111.657 114.554 0.115 0.000 3.087 337 T HA 0.410 4.761 4.350 0.002 0.000 0.283 337 T C 0.193 175.038 174.700 0.241 0.000 0.956 337 T CA 1.046 63.246 62.100 0.166 0.000 0.894 337 T CB 0.636 69.579 68.868 0.124 0.000 1.160 337 T HN 0.687 nan 8.240 nan 0.000 0.532 338 D N 1.360 121.854 120.400 0.157 0.000 2.348 338 D HA 0.257 4.898 4.640 0.002 0.000 0.249 338 D C 0.198 176.565 176.300 0.112 0.000 1.110 338 D CA -0.469 53.591 54.000 0.100 0.000 0.967 338 D CB 0.773 41.593 40.800 0.033 0.000 1.139 338 D HN 0.423 nan 8.370 nan 0.000 0.466 339 H N -0.800 118.251 119.070 -0.032 0.000 2.871 339 H HA 0.234 4.791 4.556 0.002 0.000 0.377 339 H C 0.121 175.370 175.328 -0.132 0.000 1.307 339 H CA 0.005 55.971 56.048 -0.136 0.000 1.449 339 H CB 0.508 30.074 29.762 -0.327 0.000 1.452 339 H HN 0.278 nan 8.280 nan 0.000 0.619 340 T N -0.521 114.027 114.554 -0.011 0.000 2.841 340 T HA 0.319 4.670 4.350 0.002 0.000 0.283 340 T C -0.096 174.493 174.700 -0.185 0.000 1.000 340 T CA -1.253 60.744 62.100 -0.171 0.000 0.977 340 T CB 1.939 70.641 68.868 -0.276 0.000 0.979 340 T HN 0.417 nan 8.240 nan 0.000 0.446 341 R N 1.915 122.229 120.500 -0.311 0.000 2.351 341 R HA 0.327 4.668 4.340 0.002 0.000 0.321 341 R C -0.359 175.787 176.300 -0.257 0.000 1.182 341 R CA 0.205 56.050 56.100 -0.425 0.000 1.011 341 R CB -0.575 29.230 30.300 -0.825 0.000 1.048 341 R HN 0.777 nan 8.270 nan 0.000 0.490 342 E N 2.784 122.885 120.200 -0.165 0.000 2.369 342 E HA 0.203 4.554 4.350 0.002 0.000 0.270 342 E C -0.887 175.688 176.600 -0.041 0.000 0.909 342 E CA -1.145 55.191 56.400 -0.106 0.000 0.775 342 E CB 1.214 30.884 29.700 -0.050 0.000 1.270 342 E HN 0.336 nan 8.360 nan 0.000 0.445 343 Y N 0.339 120.651 120.300 0.020 0.000 2.511 343 Y HA 0.116 4.668 4.550 0.002 0.000 0.347 343 Y C 0.594 176.503 175.900 0.016 0.000 1.257 343 Y CA -0.212 57.922 58.100 0.057 0.000 1.469 343 Y CB 0.427 38.901 38.460 0.023 0.000 1.353 343 Y HN 0.179 nan 8.280 nan 0.000 0.617 344 V N 0.774 120.800 119.914 0.187 0.000 2.715 344 V HA 0.685 4.806 4.120 0.002 0.000 0.310 344 V C -2.739 173.329 176.094 -0.043 0.000 1.054 344 V CA -2.959 59.325 62.300 -0.027 0.000 0.928 344 V CB 1.716 33.389 31.823 -0.250 0.000 1.007 344 V HN 0.552 nan 8.190 nan 0.000 0.437 345 P HA 0.433 nan 4.420 nan 0.000 0.276 345 P C -1.159 176.097 177.300 -0.073 0.000 1.244 345 P CA -0.298 62.764 63.100 -0.063 0.000 0.801 345 P CB 1.670 33.332 31.700 -0.062 0.000 1.006 346 L N 2.803 123.993 121.223 -0.053 0.000 2.406 346 L HA 0.491 4.832 4.340 0.002 0.000 0.272 346 L C -1.476 175.384 176.870 -0.016 0.000 0.980 346 L CA -0.506 54.296 54.840 -0.063 0.000 0.831 346 L CB 1.149 43.127 42.059 -0.136 0.000 1.253 346 L HN 0.211 nan 8.230 nan 0.000 0.406 347 L N 5.012 126.251 121.223 0.026 0.000 2.362 347 L HA 0.915 5.256 4.340 0.002 0.000 0.275 347 L C -0.438 176.497 176.870 0.108 0.000 0.998 347 L CA -0.731 54.160 54.840 0.084 0.000 0.820 347 L CB 2.041 44.161 42.059 0.101 0.000 1.270 347 L HN 0.777 nan 8.230 nan 0.000 0.415 348 A N 3.151 126.058 122.820 0.145 0.000 2.340 348 A HA 0.640 4.961 4.320 0.002 0.000 0.297 348 A C -1.805 175.937 177.584 0.263 0.000 1.195 348 A CA -0.344 51.797 52.037 0.173 0.000 0.769 348 A CB 0.780 19.867 19.000 0.145 0.000 1.163 348 A HN 0.571 nan 8.150 nan 0.000 0.472 349 Y N 2.119 122.453 120.300 0.056 0.000 2.406 349 Y HA 0.694 5.245 4.550 0.002 0.000 0.340 349 Y C -0.414 175.479 175.900 -0.012 0.000 0.975 349 Y CA -0.858 57.256 58.100 0.024 0.000 1.056 349 Y CB 2.050 40.479 38.460 -0.052 0.000 1.210 349 Y HN 0.659 nan 8.280 nan 0.000 0.448 350 S N 6.497 121.825 115.700 -0.620 0.000 2.536 350 S HA 0.512 4.983 4.470 0.002 0.000 0.287 350 S C -2.444 171.687 174.600 -0.781 0.000 1.101 350 S CA -1.891 55.902 58.200 -0.678 0.000 0.950 350 S CB 1.878 64.973 63.200 -0.176 0.000 1.056 350 S HN 0.521 nan 8.310 nan 0.000 0.481 351 P HA -0.057 nan 4.420 nan 0.000 0.223 351 P C 1.200 178.462 177.300 -0.064 0.000 1.144 351 P CA 0.911 63.870 63.100 -0.234 0.000 0.783 351 P CB -0.102 31.536 31.700 -0.104 0.000 0.771 352 S N -1.908 113.767 115.700 -0.041 0.000 2.555 352 S HA -0.003 4.468 4.470 0.002 0.000 0.230 352 S C 1.071 175.704 174.600 0.055 0.000 0.978 352 S CA 0.354 58.569 58.200 0.025 0.000 0.934 352 S CB -1.067 62.162 63.200 0.050 0.000 0.766 352 S HN 0.106 nan 8.310 nan 0.000 0.533 353 M N 2.286 121.929 119.600 0.071 0.000 3.237 353 M HA 0.267 4.748 4.480 0.002 0.000 0.266 353 M C 0.734 177.094 176.300 0.099 0.000 1.456 353 M CA -0.381 54.998 55.300 0.131 0.000 1.593 353 M CB 0.349 33.076 32.600 0.212 0.000 1.129 353 M HN -0.012 nan 8.290 nan 0.000 0.547 354 K N 0.891 121.332 120.400 0.069 0.000 2.209 354 K HA -0.075 4.246 4.320 0.002 0.000 0.204 354 K C 0.892 177.513 176.600 0.036 0.000 1.048 354 K CA 1.130 57.446 56.287 0.048 0.000 0.940 354 K CB 0.188 32.709 32.500 0.034 0.000 0.729 354 K HN 0.524 nan 8.250 nan 0.000 0.451 355 E N 0.234 120.454 120.200 0.034 0.000 2.465 355 E HA 0.159 4.510 4.350 0.002 0.000 0.195 355 E C 0.767 177.358 176.600 -0.015 0.000 1.028 355 E CA 0.133 56.539 56.400 0.010 0.000 0.899 355 E CB 0.273 29.979 29.700 0.009 0.000 1.032 355 E HN 0.317 nan 8.360 nan 0.000 0.468 356 G N 0.440 109.240 108.800 -0.000 0.000 2.698 356 G HA2 -0.173 3.788 3.960 0.002 0.000 0.233 356 G HA3 -0.173 3.788 3.960 0.002 0.000 0.233 356 G C 0.304 175.102 174.900 -0.170 0.000 1.352 356 G CA -0.525 44.550 45.100 -0.042 0.000 0.879 356 G HN 0.450 nan 8.290 nan 0.000 0.567 357 G N -1.304 107.305 108.800 -0.318 0.000 3.016 357 G HA2 0.900 4.861 3.960 0.002 0.000 0.270 357 G HA3 0.900 4.861 3.960 0.002 0.000 0.270 357 G C -0.218 174.290 174.900 -0.653 0.000 1.352 357 G CA 0.620 45.154 45.100 -0.942 0.000 1.060 357 G HN 1.492 nan 8.290 nan 0.000 0.538 358 Q N -1.546 117.716 119.800 -0.897 0.000 2.687 358 Q HA 0.487 4.828 4.340 0.002 0.000 0.305 358 Q C -1.097 174.476 176.000 -0.713 0.000 1.006 358 Q CA -0.855 54.699 55.803 -0.414 0.000 0.763 358 Q CB 1.601 30.208 28.738 -0.219 0.000 1.506 358 Q HN 0.474 nan 8.270 nan 0.000 0.459 359 E N 0.885 120.609 120.200 -0.792 0.000 2.344 359 E HA 0.228 4.579 4.350 0.002 0.000 0.270 359 E C -0.887 175.484 176.600 -0.383 0.000 1.021 359 E CA -0.196 55.632 56.400 -0.953 0.000 0.887 359 E CB 0.595 30.014 29.700 -0.469 0.000 0.997 359 E HN 0.380 nan 8.360 nan 0.000 0.429 360 L N 5.923 126.946 121.223 -0.334 0.000 2.379 360 L HA 0.381 4.722 4.340 0.002 0.000 0.269 360 L C -1.986 174.802 176.870 -0.137 0.000 1.084 360 L CA -2.304 52.433 54.840 -0.173 0.000 0.802 360 L CB 0.797 42.720 42.059 -0.226 0.000 1.175 360 L HN 0.494 nan 8.230 nan 0.000 0.448 361 P HA -0.010 nan 4.420 nan 0.000 0.266 361 P C -0.393 176.881 177.300 -0.044 0.000 1.195 361 P CA -0.230 62.845 63.100 -0.042 0.000 0.768 361 P CB 0.463 32.161 31.700 -0.005 0.000 0.838 362 L N 3.687 124.892 121.223 -0.029 0.000 2.559 362 L HA -0.007 4.334 4.340 0.002 0.000 0.282 362 L C 0.498 177.393 176.870 0.042 0.000 1.232 362 L CA 0.004 54.837 54.840 -0.013 0.000 0.885 362 L CB 0.266 42.321 42.059 -0.007 0.000 1.131 362 L HN 0.249 nan 8.230 nan 0.000 0.498 363 R N 4.571 125.111 120.500 0.067 0.000 2.248 363 R HA 0.109 4.450 4.340 0.002 0.000 0.328 363 R C 0.614 177.022 176.300 0.180 0.000 1.067 363 R CA -0.309 55.871 56.100 0.133 0.000 0.924 363 R CB 0.754 31.148 30.300 0.158 0.000 1.013 363 R HN 0.652 nan 8.270 nan 0.000 0.454 364 Q N 0.186 120.081 119.800 0.160 0.000 2.435 364 Q HA -0.006 4.335 4.340 0.002 0.000 0.207 364 Q C 0.383 176.472 176.000 0.148 0.000 0.956 364 Q CA 0.843 56.734 55.803 0.147 0.000 0.917 364 Q CB 0.435 29.241 28.738 0.113 0.000 0.997 364 Q HN 0.579 nan 8.270 nan 0.000 0.497 365 T N -1.718 112.951 114.554 0.191 0.000 2.889 365 T HA 0.325 4.676 4.350 0.002 0.000 0.315 365 T C -0.030 174.880 174.700 0.349 0.000 1.291 365 T CA -0.658 61.554 62.100 0.187 0.000 1.028 365 T CB 0.490 69.460 68.868 0.170 0.000 1.235 365 T HN -0.175 nan 8.240 nan 0.000 0.491 366 F N 2.063 122.099 119.950 0.142 0.000 2.307 366 F HA 0.108 4.636 4.527 0.002 0.000 0.301 366 F C 2.678 178.577 175.800 0.165 0.000 1.076 366 F CA 0.989 59.073 58.000 0.139 0.000 1.383 366 F CB -1.412 37.658 39.000 0.117 0.000 1.055 366 F HN 0.761 nan 8.300 nan 0.000 0.526 367 A N -0.120 122.920 122.820 0.366 0.000 2.178 367 A HA -0.164 4.157 4.320 0.002 0.000 0.218 367 A C 1.843 179.566 177.584 0.232 0.000 1.157 367 A CA 1.434 53.648 52.037 0.295 0.000 0.689 367 A CB -0.723 18.464 19.000 0.313 0.000 0.787 367 A HN 0.205 nan 8.150 nan 0.000 0.465 368 D N 0.222 120.774 120.400 0.254 0.000 2.182 368 D HA -0.144 4.497 4.640 0.002 0.000 0.201 368 D C 1.680 178.081 176.300 0.168 0.000 0.986 368 D CA 1.000 55.141 54.000 0.234 0.000 0.847 368 D CB -0.265 40.747 40.800 0.353 0.000 0.942 368 D HN 0.576 nan 8.370 nan 0.000 0.467 369 I N 0.608 121.315 120.570 0.228 0.000 2.163 369 I HA -0.164 4.007 4.170 0.002 0.000 0.240 369 I C 2.575 178.683 176.117 -0.016 0.000 1.081 369 I CA 1.356 62.727 61.300 0.119 0.000 1.353 369 I CB -0.613 37.464 38.000 0.129 0.000 1.054 369 I HN 0.043 nan 8.210 nan 0.000 0.407 370 G N 0.589 109.420 108.800 0.051 0.000 2.469 370 G HA2 -0.303 3.658 3.960 0.002 0.000 0.219 370 G HA3 -0.303 3.658 3.960 0.002 0.000 0.219 370 G C 1.839 176.734 174.900 -0.009 0.000 1.150 370 G CA 0.979 46.100 45.100 0.035 0.000 0.763 370 G HN 0.510 nan 8.290 nan 0.000 0.561 371 A N 0.043 122.858 122.820 -0.008 0.000 1.933 371 A HA -0.008 4.313 4.320 0.002 0.000 0.218 371 A C 2.540 180.036 177.584 -0.146 0.000 1.175 371 A CA 2.457 54.465 52.037 -0.048 0.000 0.628 371 A CB -0.871 18.119 19.000 -0.016 0.000 0.814 371 A HN 0.312 nan 8.150 nan 0.000 0.444 372 T N -0.421 113.965 114.554 -0.280 0.000 2.737 372 T HA -0.098 4.253 4.350 0.002 0.000 0.265 372 T C 1.897 176.425 174.700 -0.287 0.000 1.038 372 T CA 1.512 63.344 62.100 -0.448 0.000 1.144 372 T CB -0.407 67.868 68.868 -0.988 0.000 0.866 372 T HN 0.152 nan 8.240 nan 0.000 0.434 373 V N 1.782 121.579 119.914 -0.195 0.000 2.295 373 V HA -0.184 3.937 4.120 0.002 0.000 0.246 373 V C 2.898 178.982 176.094 -0.017 0.000 1.049 373 V CA 1.785 64.036 62.300 -0.081 0.000 1.024 373 V CB -1.212 30.594 31.823 -0.028 0.000 0.648 373 V HN 0.530 nan 8.190 nan 0.000 0.447 374 A N -0.603 122.198 122.820 -0.032 0.000 1.902 374 A HA -0.278 4.043 4.320 0.002 0.000 0.217 374 A C 2.303 179.860 177.584 -0.045 0.000 1.181 374 A CA 2.024 54.054 52.037 -0.011 0.000 0.623 374 A CB -0.526 18.467 19.000 -0.012 0.000 0.818 374 A HN 0.625 nan 8.150 nan 0.000 0.443 375 E N -0.052 120.090 120.200 -0.097 0.000 2.077 375 E HA -0.230 4.121 4.350 0.002 0.000 0.193 375 E C 2.066 178.570 176.600 -0.159 0.000 0.989 375 E CA 1.107 57.440 56.400 -0.113 0.000 0.800 375 E CB -0.278 29.344 29.700 -0.130 0.000 0.746 375 E HN 0.710 nan 8.360 nan 0.000 0.452 376 N N -0.195 118.357 118.700 -0.247 0.000 2.094 376 N HA -0.186 4.555 4.740 0.002 0.000 0.191 376 N C 1.268 176.479 175.510 -0.499 0.000 1.023 376 N CA 1.222 54.022 53.050 -0.417 0.000 0.857 376 N CB -0.154 37.978 38.487 -0.592 0.000 1.013 376 N HN 0.169 nan 8.380 nan 0.000 0.426 377 F N -0.183 119.650 119.950 -0.196 0.000 2.727 377 F HA 0.291 4.819 4.527 0.002 0.000 0.302 377 F C 1.644 177.363 175.800 -0.135 0.000 1.097 377 F CA 0.204 58.023 58.000 -0.302 0.000 1.330 377 F CB 0.308 38.876 39.000 -0.721 0.000 1.084 377 F HN 0.105 nan 8.300 nan 0.000 0.578 378 G N 1.544 110.364 108.800 0.033 0.000 2.198 378 G HA2 -0.252 3.709 3.960 0.002 0.000 0.260 378 G HA3 -0.252 3.709 3.960 0.002 0.000 0.260 378 G C 0.137 175.084 174.900 0.078 0.000 1.025 378 G CA 0.303 45.433 45.100 0.050 0.000 0.769 378 G HN 0.414 nan 8.290 nan 0.000 0.507 379 V N -3.673 116.283 119.914 0.069 0.000 3.234 379 V HA 0.750 4.871 4.120 0.002 0.000 0.317 379 V C 1.084 177.198 176.094 0.033 0.000 1.081 379 V CA -1.128 61.214 62.300 0.070 0.000 1.037 379 V CB 1.374 33.242 31.823 0.076 0.000 1.148 379 V HN 0.385 nan 8.190 nan 0.000 0.453 380 K N 1.963 122.381 120.400 0.029 0.000 2.491 380 K HA 0.099 4.420 4.320 0.002 0.000 0.279 380 K C -0.010 176.591 176.600 0.003 0.000 1.026 380 K CA -0.186 56.109 56.287 0.012 0.000 1.070 380 K CB 0.179 32.686 32.500 0.012 0.000 0.887 380 K HN 0.645 nan 8.250 nan 0.000 0.481 381 M N 6.124 125.719 119.600 -0.009 0.000 2.238 381 M HA 0.138 4.619 4.480 0.002 0.000 0.347 381 M C -1.728 174.560 176.300 -0.019 0.000 1.173 381 M CA -2.068 53.222 55.300 -0.016 0.000 1.147 381 M CB -0.003 32.581 32.600 -0.025 0.000 1.547 381 M HN 0.552 nan 8.290 nan 0.000 0.455 382 P HA 0.053 nan 4.420 nan 0.000 0.271 382 P C 0.270 177.515 177.300 -0.092 0.000 1.233 382 P CA -0.018 63.081 63.100 -0.003 0.000 0.789 382 P CB 0.669 32.413 31.700 0.074 0.000 0.951 383 E N 0.285 120.343 120.200 -0.236 0.000 2.204 383 E HA -0.109 4.242 4.350 0.002 0.000 0.194 383 E C -0.210 175.987 176.600 -0.672 0.000 0.989 383 E CA 1.327 57.394 56.400 -0.555 0.000 0.824 383 E CB -0.322 28.848 29.700 -0.884 0.000 0.756 383 E HN 0.467 nan 8.360 nan 0.000 0.477 384 Y N -1.296 119.054 120.300 0.082 0.000 2.562 384 Y HA 0.644 5.196 4.550 0.002 0.000 0.343 384 Y C 0.536 176.491 175.900 0.092 0.000 1.025 384 Y CA -0.869 57.284 58.100 0.089 0.000 1.082 384 Y CB 2.121 40.661 38.460 0.134 0.000 1.264 384 Y HN 0.028 nan 8.280 nan 0.000 0.478 385 G N 0.408 109.353 108.800 0.241 0.000 2.712 385 G HA2 0.125 4.086 3.960 0.002 0.000 0.686 385 G HA3 0.125 4.086 3.960 0.002 0.000 0.686 385 G C -1.156 173.810 174.900 0.110 0.000 1.181 385 G CA -0.978 44.230 45.100 0.180 0.000 0.762 385 G HN 0.654 nan 8.290 nan 0.000 0.641 386 T N 1.186 115.806 114.554 0.110 0.000 2.809 386 T HA 0.624 4.975 4.350 0.002 0.000 0.284 386 T C 0.518 175.253 174.700 0.058 0.000 0.992 386 T CA 0.245 62.390 62.100 0.075 0.000 0.957 386 T CB 1.601 70.522 68.868 0.089 0.000 0.942 386 T HN 1.277 nan 8.240 nan 0.000 0.439 387 S N 2.024 117.709 115.700 -0.024 0.000 2.562 387 S HA 0.220 4.691 4.470 0.002 0.000 0.281 387 S C 0.638 175.193 174.600 -0.075 0.000 1.333 387 S CA -0.551 57.559 58.200 -0.151 0.000 1.052 387 S CB -0.152 62.947 63.200 -0.167 0.000 0.884 387 S HN 0.625 nan 8.310 nan 0.000 0.506 388 F N 3.688 123.618 119.950 -0.033 0.000 2.639 388 F HA 0.378 4.906 4.527 0.002 0.000 0.302 388 F C 1.044 176.787 175.800 -0.095 0.000 1.097 388 F CA -0.697 57.266 58.000 -0.062 0.000 1.294 388 F CB -0.297 38.665 39.000 -0.063 0.000 1.027 388 F HN 0.494 nan 8.300 nan 0.000 0.550 389 L N 1.876 122.964 121.223 -0.225 0.000 2.013 389 L HA -0.222 4.119 4.340 0.002 0.000 0.212 389 L C 1.914 178.736 176.870 -0.080 0.000 1.073 389 L CA 2.110 56.858 54.840 -0.153 0.000 0.753 389 L CB -1.013 40.934 42.059 -0.187 0.000 0.890 389 L HN 0.324 nan 8.230 nan 0.000 0.432 390 N N -1.023 117.634 118.700 -0.073 0.000 2.364 390 N HA -0.188 4.553 4.740 0.002 0.000 0.183 390 N C 1.398 176.871 175.510 -0.062 0.000 1.022 390 N CA 1.005 54.017 53.050 -0.063 0.000 0.883 390 N CB -0.003 38.456 38.487 -0.048 0.000 0.965 390 N HN 0.504 nan 8.380 nan 0.000 0.438 391 E N 0.524 120.690 120.200 -0.057 0.000 2.285 391 E HA 0.048 4.399 4.350 0.002 0.000 0.194 391 E C 0.532 176.922 176.600 -0.350 0.000 0.997 391 E CA 0.254 56.592 56.400 -0.105 0.000 0.845 391 E CB 0.251 29.925 29.700 -0.044 0.000 0.782 391 E HN 0.276 nan 8.360 nan 0.000 0.491 392 L N 0.000 120.999 121.223 -0.374 0.000 2.949 392 L HA 0.000 4.341 4.340 0.002 0.000 0.249 392 L CA 0.000 54.456 54.840 -0.641 0.000 0.813 392 L CB 0.000 41.938 42.059 -0.201 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502