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 3m8w_1_C 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 0.000 176.257 176.600 -0.571 0.000 0.988 3 K CA 0.000 56.029 56.287 -0.429 0.000 0.838 3 K CB 0.000 32.191 32.500 -0.514 0.000 1.064 4 Y N 2.094 122.243 120.300 -0.253 0.000 2.352 4 Y HA 0.325 4.876 4.550 0.001 0.000 0.339 4 Y C 0.961 176.750 175.900 -0.185 0.000 0.992 4 Y CA -0.594 57.383 58.100 -0.205 0.000 1.100 4 Y CB 1.983 40.312 38.460 -0.218 0.000 1.192 4 Y HN -0.033 nan 8.280 nan 0.000 0.458 5 K N 2.451 122.911 120.400 0.100 0.000 2.103 5 K HA 0.093 4.413 4.320 0.001 0.000 0.204 5 K C -0.200 176.518 176.600 0.198 0.000 1.052 5 K CA 1.118 57.489 56.287 0.140 0.000 0.945 5 K CB 0.314 32.845 32.500 0.052 0.000 0.722 5 K HN 0.675 nan 8.250 nan 0.000 0.443 6 R N 0.423 120.973 120.500 0.083 0.000 2.628 6 R HA 0.443 4.784 4.340 0.001 0.000 0.288 6 R C -1.014 175.281 176.300 -0.009 0.000 0.980 6 R CA -0.630 55.427 56.100 -0.071 0.000 0.891 6 R CB 2.041 32.029 30.300 -0.521 0.000 1.188 6 R HN 0.020 nan 8.270 nan 0.000 0.450 7 I N 2.961 123.530 120.570 -0.002 0.000 2.389 7 I HA 0.344 4.514 4.170 0.001 0.000 0.288 7 I C -0.909 175.105 176.117 -0.172 0.000 0.999 7 I CA -0.675 60.601 61.300 -0.039 0.000 1.129 7 I CB 1.275 39.296 38.000 0.036 0.000 1.288 7 I HN 0.399 nan 8.210 nan 0.000 0.444 8 F N 6.967 126.992 119.950 0.125 0.000 2.361 8 F HA 0.394 4.921 4.527 0.000 0.000 0.364 8 F C -0.193 175.669 175.800 0.104 0.000 1.120 8 F CA -0.691 57.404 58.000 0.157 0.000 1.102 8 F CB 1.268 40.374 39.000 0.176 0.000 1.183 8 F HN 0.243 nan 8.300 nan 0.000 0.476 9 L N 5.561 126.901 121.223 0.195 0.000 2.287 9 L HA 0.698 5.039 4.340 0.001 0.000 0.287 9 L C -1.101 175.927 176.870 0.262 0.000 1.022 9 L CA -0.574 54.321 54.840 0.091 0.000 0.814 9 L CB 1.257 43.150 42.059 -0.276 0.000 1.217 9 L HN 0.313 nan 8.230 nan 0.000 0.420 10 V N 6.175 126.237 119.914 0.247 0.000 2.378 10 V HA 0.415 4.535 4.120 0.001 0.000 0.288 10 V C -0.284 175.940 176.094 0.216 0.000 1.016 10 V CA -0.707 61.759 62.300 0.276 0.000 0.840 10 V CB 1.714 33.694 31.823 0.262 0.000 0.994 10 V HN 0.493 nan 8.190 nan 0.000 0.431 11 V N 6.742 126.816 119.914 0.267 0.000 2.348 11 V HA 0.345 4.465 4.120 0.001 0.000 0.270 11 V C 0.320 176.474 176.094 0.099 0.000 1.037 11 V CA -0.280 62.113 62.300 0.155 0.000 0.872 11 V CB 1.216 33.164 31.823 0.208 0.000 1.002 11 V HN 0.846 nan 8.190 nan 0.000 0.464 12 M N 4.445 124.040 119.600 -0.008 0.000 2.264 12 M HA 0.241 4.721 4.480 0.001 0.000 0.340 12 M C 0.196 176.483 176.300 -0.022 0.000 1.420 12 M CA 0.040 55.321 55.300 -0.032 0.000 1.254 12 M CB 0.044 32.429 32.600 -0.358 0.000 1.575 12 M HN 0.509 nan 8.290 nan 0.000 0.452 13 D N 2.938 123.418 120.400 0.135 0.000 2.401 13 D HA 0.001 4.642 4.640 0.001 0.000 0.254 13 D C 0.656 176.901 176.300 -0.093 0.000 1.192 13 D CA 1.057 55.065 54.000 0.013 0.000 0.885 13 D CB 0.704 41.560 40.800 0.092 0.000 1.147 13 D HN 0.956 nan 8.370 nan 0.000 0.478 14 S N 1.205 116.636 115.700 -0.447 0.000 3.018 14 S HA -0.200 4.271 4.470 0.001 0.000 0.274 14 S C 0.173 174.665 174.600 -0.181 0.000 1.300 14 S CA 0.699 58.606 58.200 -0.488 0.000 1.179 14 S CB -2.009 61.089 63.200 -0.170 0.000 1.427 14 S HN 0.269 nan 8.310 nan 0.000 0.668 15 V N 2.808 122.603 119.914 -0.198 0.000 2.149 15 V HA 0.598 4.718 4.120 0.001 0.000 0.245 15 V C 1.442 177.418 176.094 -0.197 0.000 1.349 15 V CA 0.167 62.344 62.300 -0.205 0.000 1.289 15 V CB -0.448 31.160 31.823 -0.359 0.000 1.401 15 V HN 0.718 nan 8.190 nan 0.000 0.501 16 G N 2.306 111.011 108.800 -0.159 0.000 2.537 16 G HA2 0.544 4.504 3.960 0.001 0.000 0.273 16 G HA3 0.544 4.504 3.960 0.001 0.000 0.273 16 G C -0.039 174.802 174.900 -0.099 0.000 1.189 16 G CA -0.475 44.560 45.100 -0.108 0.000 0.881 16 G HN 0.598 nan 8.290 nan 0.000 0.535 17 I N 0.695 121.243 120.570 -0.037 0.000 3.326 17 I HA 0.497 4.667 4.170 0.001 0.000 0.336 17 I C 0.457 176.582 176.117 0.014 0.000 1.543 17 I CA 0.519 61.796 61.300 -0.038 0.000 1.013 17 I CB -0.241 37.732 38.000 -0.044 0.000 1.468 17 I HN 1.001 nan 8.210 nan 0.000 0.515 18 G N 1.890 110.696 108.800 0.010 0.000 2.640 18 G HA2 -0.119 3.842 3.960 0.001 0.000 0.686 18 G HA3 -0.119 3.842 3.960 0.001 0.000 0.686 18 G C -0.549 174.414 174.900 0.105 0.000 1.229 18 G CA -0.469 44.657 45.100 0.042 0.000 0.796 18 G HN 0.555 nan 8.290 nan 0.000 0.654 19 E N 0.933 121.161 120.200 0.047 0.000 2.568 19 E HA 0.407 4.757 4.350 0.001 0.000 0.262 19 E C 0.842 177.392 176.600 -0.084 0.000 0.961 19 E CA 0.264 56.661 56.400 -0.005 0.000 0.945 19 E CB 0.798 30.512 29.700 0.024 0.000 0.924 19 E HN 1.660 nan 8.360 nan 0.000 0.467 20 A N 4.301 126.959 122.820 -0.269 0.000 2.313 20 A HA 0.244 4.564 4.320 0.001 0.000 0.261 20 A C -1.449 175.972 177.584 -0.272 0.000 1.090 20 A CA -1.302 50.395 52.037 -0.566 0.000 0.807 20 A CB -0.012 18.694 19.000 -0.490 0.000 1.055 20 A HN 0.642 nan 8.150 nan 0.000 0.492 21 P HA -0.142 nan 4.420 nan 0.000 0.217 21 P C 0.203 177.496 177.300 -0.011 0.000 1.148 21 P CA 1.768 64.835 63.100 -0.054 0.000 0.828 21 P CB 0.016 31.705 31.700 -0.019 0.000 0.783 22 D N -1.827 118.567 120.400 -0.011 0.000 2.427 22 D HA 0.185 4.826 4.640 0.001 0.000 0.224 22 D C 1.325 177.741 176.300 0.194 0.000 1.157 22 D CA -0.281 53.777 54.000 0.096 0.000 0.828 22 D CB -0.755 40.138 40.800 0.155 0.000 0.974 22 D HN 0.016 nan 8.370 nan 0.000 0.498 23 A N 0.739 123.614 122.820 0.092 0.000 2.019 23 A HA -0.209 4.112 4.320 0.001 0.000 0.219 23 A C 2.071 179.760 177.584 0.174 0.000 1.164 23 A CA 1.119 53.227 52.037 0.119 0.000 0.644 23 A CB -0.477 18.541 19.000 0.029 0.000 0.805 23 A HN 0.244 nan 8.150 nan 0.000 0.449 24 E N 0.445 120.718 120.200 0.122 0.000 2.077 24 E HA -0.247 4.104 4.350 0.001 0.000 0.193 24 E C 2.004 178.647 176.600 0.072 0.000 0.989 24 E CA 1.668 58.121 56.400 0.089 0.000 0.800 24 E CB -0.298 29.436 29.700 0.057 0.000 0.746 24 E HN 0.790 nan 8.360 nan 0.000 0.452 25 Q N -1.099 118.737 119.800 0.059 0.000 2.181 25 Q HA -0.137 4.203 4.340 0.001 0.000 0.205 25 Q C 1.686 177.562 176.000 -0.208 0.000 0.980 25 Q CA 1.358 57.101 55.803 -0.100 0.000 0.862 25 Q CB -0.152 28.470 28.738 -0.194 0.000 0.905 25 Q HN 0.298 nan 8.270 nan 0.000 0.429 26 F N -0.847 119.099 119.950 -0.008 0.000 2.727 26 F HA 0.260 4.788 4.527 0.001 0.000 0.302 26 F C 1.258 177.070 175.800 0.019 0.000 1.097 26 F CA 0.300 58.296 58.000 -0.007 0.000 1.330 26 F CB 0.742 39.731 39.000 -0.019 0.000 1.084 26 F HN 0.076 nan 8.300 nan 0.000 0.578 27 G N 0.800 109.698 108.800 0.163 0.000 2.221 27 G HA2 -0.274 3.687 3.960 0.001 0.000 0.265 27 G HA3 -0.274 3.687 3.960 0.001 0.000 0.265 27 G C 0.115 175.152 174.900 0.228 0.000 1.041 27 G CA 0.420 45.612 45.100 0.152 0.000 0.807 27 G HN 0.361 nan 8.290 nan 0.000 0.502 28 D N -0.120 120.401 120.400 0.202 0.000 2.571 28 D HA 0.197 4.837 4.640 0.001 0.000 0.239 28 D C 1.439 177.838 176.300 0.165 0.000 1.267 28 D CA -0.283 53.817 54.000 0.167 0.000 0.823 28 D CB 0.248 41.062 40.800 0.023 0.000 1.056 28 D HN 0.469 nan 8.370 nan 0.000 0.494 29 L N 0.117 121.442 121.223 0.170 0.000 2.514 29 L HA 0.197 4.537 4.340 0.001 0.000 0.280 29 L C 1.753 178.725 176.870 0.171 0.000 1.223 29 L CA 0.782 55.702 54.840 0.134 0.000 0.864 29 L CB 0.385 42.505 42.059 0.102 0.000 1.118 29 L HN 0.303 nan 8.230 nan 0.000 0.494 30 G N 1.465 110.351 108.800 0.143 0.000 2.205 30 G HA2 -0.313 3.648 3.960 0.001 0.000 0.261 30 G HA3 -0.313 3.648 3.960 0.001 0.000 0.261 30 G C 0.354 175.405 174.900 0.251 0.000 0.980 30 G CA 0.303 45.511 45.100 0.180 0.000 0.632 30 G HN 0.820 nan 8.290 nan 0.000 0.533 31 S N -0.078 115.738 115.700 0.193 0.000 2.562 31 S HA 0.484 4.954 4.470 0.001 0.000 0.281 31 S C -0.269 174.335 174.600 0.007 0.000 1.333 31 S CA 0.588 58.870 58.200 0.138 0.000 1.052 31 S CB 2.036 65.208 63.200 -0.046 0.000 0.884 31 S HN 0.681 nan 8.310 nan 0.000 0.506 32 D N 1.457 121.806 120.400 -0.084 0.000 2.362 32 D HA 0.214 4.854 4.640 0.001 0.000 0.228 32 D C 0.697 176.837 176.300 -0.268 0.000 1.326 32 D CA -0.359 53.461 54.000 -0.299 0.000 0.927 32 D CB 0.558 40.977 40.800 -0.635 0.000 1.501 32 D HN 0.476 nan 8.370 nan 0.000 0.519 33 T N 2.194 116.649 114.554 -0.164 0.000 2.614 33 T HA -0.063 4.287 4.350 0.001 0.000 0.263 33 T C 2.105 176.641 174.700 -0.272 0.000 1.055 33 T CA 1.152 63.136 62.100 -0.195 0.000 1.162 33 T CB -0.041 68.709 68.868 -0.197 0.000 0.863 33 T HN 0.461 nan 8.240 nan 0.000 0.414 34 I N 1.156 121.574 120.570 -0.252 0.000 2.226 34 I HA -0.080 4.090 4.170 0.001 0.000 0.245 34 I C 2.924 178.937 176.117 -0.173 0.000 1.100 34 I CA 1.273 62.434 61.300 -0.231 0.000 1.374 34 I CB -0.817 37.075 38.000 -0.181 0.000 1.057 34 I HN 0.336 nan 8.210 nan 0.000 0.413 35 G N -0.149 108.538 108.800 -0.188 0.000 2.440 35 G HA2 -0.250 3.710 3.960 0.001 0.000 0.218 35 G HA3 -0.250 3.710 3.960 0.001 0.000 0.218 35 G C 1.424 176.267 174.900 -0.095 0.000 1.154 35 G CA 0.899 45.896 45.100 -0.171 0.000 0.767 35 G HN 0.475 nan 8.290 nan 0.000 0.552 36 H N -0.413 118.623 119.070 -0.056 0.000 2.470 36 H HA 0.190 4.747 4.556 0.001 0.000 0.289 36 H C 2.545 177.856 175.328 -0.029 0.000 1.033 36 H CA 0.239 56.269 56.048 -0.029 0.000 1.331 36 H CB 0.199 29.949 29.762 -0.019 0.000 1.414 36 H HN 0.306 nan 8.280 nan 0.000 0.545 37 I N 0.665 121.241 120.570 0.011 0.000 2.252 37 I HA -0.231 3.939 4.170 0.001 0.000 0.245 37 I C 2.695 178.833 176.117 0.035 0.000 1.102 37 I CA 0.842 62.125 61.300 -0.027 0.000 1.385 37 I CB -0.196 37.681 38.000 -0.204 0.000 1.064 37 I HN 0.292 nan 8.210 nan 0.000 0.414 38 A N 0.523 123.341 122.820 -0.004 0.000 1.902 38 A HA -0.234 4.087 4.320 0.001 0.000 0.217 38 A C 2.215 179.816 177.584 0.028 0.000 1.181 38 A CA 1.758 53.795 52.037 -0.000 0.000 0.623 38 A CB -0.592 18.390 19.000 -0.029 0.000 0.818 38 A HN 0.443 nan 8.150 nan 0.000 0.443 39 E N -1.524 118.711 120.200 0.059 0.000 2.077 39 E HA -0.243 4.108 4.350 0.001 0.000 0.193 39 E C 1.964 178.605 176.600 0.068 0.000 0.989 39 E CA 1.430 57.871 56.400 0.069 0.000 0.800 39 E CB -0.295 29.474 29.700 0.114 0.000 0.746 39 E HN 0.880 nan 8.360 nan 0.000 0.452 40 H N 0.312 119.391 119.070 0.016 0.000 2.353 40 H HA -0.048 4.508 4.556 0.001 0.000 0.300 40 H C 1.730 177.059 175.328 0.003 0.000 1.090 40 H CA 1.512 57.565 56.048 0.009 0.000 1.327 40 H CB 0.156 29.925 29.762 0.012 0.000 1.383 40 H HN 0.022 nan 8.280 nan 0.000 0.508 41 M N 0.250 119.851 119.600 0.002 0.000 2.659 41 M HA -0.026 4.455 4.480 0.001 0.000 0.243 41 M C 0.752 177.011 176.300 -0.069 0.000 1.111 41 M CA 0.519 55.791 55.300 -0.047 0.000 1.070 41 M CB -1.023 31.591 32.600 0.023 0.000 1.525 41 M HN 0.374 nan 8.290 nan 0.000 0.517 42 N N 2.193 120.856 118.700 -0.062 0.000 2.727 42 N HA -0.132 4.609 4.740 0.001 0.000 0.249 42 N C -0.061 175.431 175.510 -0.030 0.000 1.048 42 N CA 1.267 54.289 53.050 -0.046 0.000 0.714 42 N CB -1.073 37.377 38.487 -0.061 0.000 0.959 42 N HN 0.732 nan 8.380 nan 0.000 0.544 43 G N -0.585 108.202 108.800 -0.021 0.000 2.949 43 G HA2 0.065 4.025 3.960 0.001 0.000 0.658 43 G HA3 0.065 4.025 3.960 0.001 0.000 0.658 43 G C -0.817 174.073 174.900 -0.016 0.000 1.194 43 G CA -0.364 44.724 45.100 -0.020 0.000 1.204 43 G HN 0.455 nan 8.290 nan 0.000 0.524 44 L N 1.539 122.753 121.223 -0.015 0.000 2.410 44 L HA 0.518 4.859 4.340 0.001 0.000 0.273 44 L C 0.798 177.661 176.870 -0.012 0.000 1.152 44 L CA 0.374 55.208 54.840 -0.010 0.000 0.855 44 L CB 0.918 42.966 42.059 -0.018 0.000 1.129 44 L HN 0.596 nan 8.230 nan 0.000 0.463 45 Q N 6.244 126.042 119.800 -0.004 0.000 2.563 45 Q HA 0.391 4.732 4.340 0.001 0.000 0.232 45 Q C -0.797 175.202 176.000 -0.002 0.000 1.106 45 Q CA 0.260 56.059 55.803 -0.007 0.000 0.913 45 Q CB 0.605 29.339 28.738 -0.006 0.000 1.175 45 Q HN 0.607 nan 8.270 nan 0.000 0.540 46 M N 2.986 122.582 119.600 -0.007 0.000 2.746 46 M HA 0.219 4.700 4.480 0.001 0.000 0.209 46 M C -1.892 174.399 176.300 -0.016 0.000 1.077 46 M CA -1.592 53.705 55.300 -0.005 0.000 0.695 46 M CB 1.150 33.759 32.600 0.015 0.000 1.416 46 M HN 0.201 nan 8.290 nan 0.000 0.459 47 P HA -0.116 nan 4.420 nan 0.000 0.218 47 P C 0.366 177.662 177.300 -0.007 0.000 1.149 47 P CA 1.650 64.738 63.100 -0.021 0.000 0.817 47 P CB 0.081 31.769 31.700 -0.020 0.000 0.785 48 N N -0.828 117.876 118.700 0.006 0.000 2.171 48 N HA -0.037 4.703 4.740 0.001 0.000 0.184 48 N C 1.980 177.554 175.510 0.107 0.000 1.021 48 N CA 1.029 54.131 53.050 0.086 0.000 0.854 48 N CB -0.441 38.061 38.487 0.026 0.000 0.994 48 N HN -0.043 nan 8.380 nan 0.000 0.426 49 M N 0.456 120.084 119.600 0.046 0.000 2.159 49 M HA -0.077 4.404 4.480 0.001 0.000 0.263 49 M C 1.944 178.238 176.300 -0.009 0.000 1.063 49 M CA 0.959 56.289 55.300 0.051 0.000 1.110 49 M CB -0.718 31.918 32.600 0.060 0.000 1.374 49 M HN 0.045 nan 8.290 nan 0.000 0.411 50 V N 0.523 120.418 119.914 -0.031 0.000 2.295 50 V HA -0.293 3.827 4.120 0.001 0.000 0.246 50 V C 2.345 178.379 176.094 -0.100 0.000 1.049 50 V CA 1.689 63.946 62.300 -0.071 0.000 1.024 50 V CB -0.721 31.064 31.823 -0.063 0.000 0.648 50 V HN 0.465 nan 8.190 nan 0.000 0.447 51 K N -0.266 120.082 120.400 -0.086 0.000 2.074 51 K HA -0.180 4.140 4.320 0.001 0.000 0.209 51 K C 2.071 178.546 176.600 -0.210 0.000 1.048 51 K CA 1.484 57.688 56.287 -0.140 0.000 0.926 51 K CB -0.356 32.066 32.500 -0.131 0.000 0.713 51 K HN 0.380 nan 8.250 nan 0.000 0.444 52 L N -0.848 120.264 121.223 -0.184 0.000 2.141 52 L HA -0.093 4.248 4.340 0.001 0.000 0.209 52 L C 1.331 178.121 176.870 -0.133 0.000 1.094 52 L CA 1.176 55.898 54.840 -0.197 0.000 0.763 52 L CB -0.131 41.883 42.059 -0.076 0.000 0.908 52 L HN 0.560 nan 8.230 nan 0.000 0.437 53 G N -1.195 107.510 108.800 -0.159 0.000 2.148 53 G HA2 -0.200 3.761 3.960 0.001 0.000 0.120 53 G HA3 -0.200 3.761 3.960 0.001 0.000 0.120 53 G C 0.442 175.178 174.900 -0.273 0.000 1.034 53 G CA 0.058 44.987 45.100 -0.285 0.000 0.710 53 G HN 0.111 nan 8.290 nan 0.000 0.495 54 L N 1.410 122.543 121.223 -0.148 0.000 2.042 54 L HA 0.218 4.559 4.340 0.001 0.000 0.210 54 L C 2.540 179.321 176.870 -0.148 0.000 1.076 54 L CA 3.541 58.315 54.840 -0.110 0.000 0.749 54 L CB -0.711 41.311 42.059 -0.061 0.000 0.893 54 L HN 0.361 nan 8.230 nan 0.000 0.432 55 G N -1.019 107.681 108.800 -0.166 0.000 2.471 55 G HA2 -0.243 3.717 3.960 0.001 0.000 0.219 55 G HA3 -0.243 3.717 3.960 0.001 0.000 0.219 55 G C 1.396 176.164 174.900 -0.219 0.000 1.125 55 G CA 0.684 45.686 45.100 -0.162 0.000 0.775 55 G HN 0.535 nan 8.290 nan 0.000 0.548 56 N N 0.388 118.867 118.700 -0.369 0.000 2.331 56 N HA -0.016 4.724 4.740 0.001 0.000 0.180 56 N C 2.130 177.428 175.510 -0.353 0.000 1.019 56 N CA 0.636 53.358 53.050 -0.547 0.000 0.881 56 N CB 0.038 37.757 38.487 -1.279 0.000 0.972 56 N HN 0.343 nan 8.380 nan 0.000 0.435 57 I N 0.199 120.632 120.570 -0.228 0.000 2.133 57 I HA -0.133 4.037 4.170 0.001 0.000 0.238 57 I C 1.132 177.205 176.117 -0.072 0.000 1.074 57 I CA 0.969 62.246 61.300 -0.038 0.000 1.342 57 I CB 0.075 38.058 38.000 -0.028 0.000 1.053 57 I HN -0.007 nan 8.210 nan 0.000 0.404 58 R N 0.597 121.039 120.500 -0.098 0.000 2.561 58 R HA 0.233 4.574 4.340 0.001 0.000 0.266 58 R C -1.267 174.978 176.300 -0.091 0.000 1.091 58 R CA -0.509 55.538 56.100 -0.089 0.000 0.927 58 R CB 1.510 31.758 30.300 -0.086 0.000 1.240 58 R HN 0.038 nan 8.270 nan 0.000 0.449 59 E N 4.274 124.425 120.200 -0.080 0.000 2.316 59 E HA 0.230 4.581 4.350 0.001 0.000 0.275 59 E C -0.382 176.180 176.600 -0.064 0.000 1.029 59 E CA 0.248 56.603 56.400 -0.074 0.000 0.871 59 E CB 1.291 30.952 29.700 -0.065 0.000 1.022 59 E HN 0.347 nan 8.360 nan 0.000 0.418 60 M N 1.565 121.127 119.600 -0.063 0.000 2.667 60 M HA 0.288 4.768 4.480 0.001 0.000 0.286 60 M C -0.541 175.732 176.300 -0.044 0.000 1.270 60 M CA -0.943 54.324 55.300 -0.055 0.000 0.826 60 M CB 1.964 34.523 32.600 -0.069 0.000 1.743 60 M HN 0.142 nan 8.290 nan 0.000 0.460 61 K N 0.645 121.025 120.400 -0.033 0.000 2.430 61 K HA 0.250 4.571 4.320 0.001 0.000 0.280 61 K C 0.851 177.434 176.600 -0.028 0.000 1.063 61 K CA 1.547 57.819 56.287 -0.025 0.000 1.071 61 K CB -0.210 32.282 32.500 -0.013 0.000 0.899 61 K HN 0.822 nan 8.250 nan 0.000 0.473 62 G N 3.833 112.615 108.800 -0.030 0.000 2.199 62 G HA2 -0.255 3.705 3.960 0.001 0.000 0.254 62 G HA3 -0.255 3.705 3.960 0.001 0.000 0.254 62 G C 0.117 174.994 174.900 -0.037 0.000 0.982 62 G CA 0.207 45.288 45.100 -0.031 0.000 0.632 62 G HN 0.606 nan 8.290 nan 0.000 0.529 63 I N 2.426 122.969 120.570 -0.045 0.000 2.502 63 I HA 0.434 4.604 4.170 0.001 0.000 0.276 63 I C -0.120 175.957 176.117 -0.067 0.000 1.057 63 I CA -0.435 60.831 61.300 -0.056 0.000 1.163 63 I CB 1.606 39.571 38.000 -0.060 0.000 1.288 63 I HN 0.057 nan 8.210 nan 0.000 0.479 64 S N 5.178 120.836 115.700 -0.070 0.000 2.549 64 S HA 0.439 4.910 4.470 0.001 0.000 0.297 64 S C -0.090 174.449 174.600 -0.102 0.000 1.115 64 S CA -1.018 57.136 58.200 -0.077 0.000 1.059 64 S CB 1.719 64.882 63.200 -0.063 0.000 1.046 64 S HN 0.575 nan 8.310 nan 0.000 0.506 65 K N 0.533 120.863 120.400 -0.117 0.000 2.285 65 K HA 0.313 4.633 4.320 0.001 0.000 0.255 65 K C -0.157 176.361 176.600 -0.137 0.000 1.000 65 K CA -0.424 55.768 56.287 -0.158 0.000 0.887 65 K CB 0.023 32.426 32.500 -0.162 0.000 0.997 65 K HN 0.432 nan 8.250 nan 0.000 0.510 66 V N -2.448 117.368 119.914 -0.163 0.000 3.040 66 V HA 0.240 4.361 4.120 0.001 0.000 0.312 66 V C 1.025 177.049 176.094 -0.117 0.000 1.115 66 V CA -0.906 61.318 62.300 -0.127 0.000 0.998 66 V CB 1.711 33.457 31.823 -0.129 0.000 1.042 66 V HN 1.018 nan 8.190 nan 0.000 0.433 67 E N 1.038 121.187 120.200 -0.085 0.000 2.051 67 E HA -0.040 4.310 4.350 0.001 0.000 0.189 67 E C 0.732 177.293 176.600 -0.065 0.000 0.979 67 E CA 0.923 57.284 56.400 -0.065 0.000 0.803 67 E CB 0.331 30.001 29.700 -0.050 0.000 0.761 67 E HN 0.690 nan 8.360 nan 0.000 0.451 68 K N 1.717 122.072 120.400 -0.075 0.000 2.423 68 K HA 0.280 4.601 4.320 0.001 0.000 0.234 68 K C -2.660 173.878 176.600 -0.104 0.000 1.051 68 K CA -2.031 54.211 56.287 -0.076 0.000 1.021 68 K CB 1.244 33.705 32.500 -0.065 0.000 1.474 68 K HN -0.117 nan 8.250 nan 0.000 0.474 69 P HA 0.072 nan 4.420 nan 0.000 0.276 69 P C 0.748 177.960 177.300 -0.147 0.000 1.235 69 P CA -0.299 62.720 63.100 -0.135 0.000 0.772 69 P CB 0.952 32.598 31.700 -0.090 0.000 0.871 70 L N 1.140 122.218 121.223 -0.243 0.000 2.043 70 L HA -0.087 4.254 4.340 0.001 0.000 0.212 70 L C 1.458 178.266 176.870 -0.103 0.000 1.075 70 L CA 1.965 56.600 54.840 -0.340 0.000 0.752 70 L CB -0.684 40.838 42.059 -0.896 0.000 0.891 70 L HN 0.553 nan 8.230 nan 0.000 0.432 71 G N -3.308 105.458 108.800 -0.057 0.000 3.105 71 G HA2 0.446 4.406 3.960 0.001 0.000 0.277 71 G HA3 0.446 4.406 3.960 0.001 0.000 0.277 71 G C -1.676 173.279 174.900 0.091 0.000 1.375 71 G CA -0.612 44.592 45.100 0.173 0.000 0.962 71 G HN -0.168 nan 8.290 nan 0.000 0.541 72 Y N -0.468 119.898 120.300 0.111 0.000 2.300 72 Y HA 0.502 5.053 4.550 0.001 0.000 0.328 72 Y C 0.033 175.959 175.900 0.042 0.000 1.270 72 Y CA 0.238 58.346 58.100 0.013 0.000 1.352 72 Y CB 1.370 39.789 38.460 -0.068 0.000 1.286 72 Y HN 0.601 nan 8.280 nan 0.000 0.536 73 Y N -1.325 119.004 120.300 0.048 0.000 2.544 73 Y HA 0.774 5.325 4.550 0.001 0.000 0.342 73 Y C -0.592 175.267 175.900 -0.068 0.000 1.062 73 Y CA -1.016 57.063 58.100 -0.035 0.000 1.023 73 Y CB 1.909 40.337 38.460 -0.055 0.000 1.308 73 Y HN 0.662 nan 8.280 nan 0.000 0.457 74 T N 0.913 115.485 114.554 0.030 0.000 2.661 74 T HA 0.464 4.814 4.350 0.001 0.000 0.303 74 T C -2.032 172.647 174.700 -0.034 0.000 1.658 74 T CA -0.839 61.242 62.100 -0.032 0.000 0.974 74 T CB 1.217 70.003 68.868 -0.138 0.000 1.857 74 T HN 0.982 nan 8.240 nan 0.000 0.475 75 K N 0.593 120.955 120.400 -0.063 0.000 2.352 75 K HA 0.849 5.169 4.320 0.001 0.000 0.240 75 K C -0.957 175.670 176.600 0.045 0.000 1.017 75 K CA -1.111 55.152 56.287 -0.039 0.000 0.851 75 K CB 2.041 34.471 32.500 -0.116 0.000 1.261 75 K HN 0.540 nan 8.250 nan 0.000 0.451 76 M N 1.293 120.989 119.600 0.160 0.000 2.465 76 M HA 0.270 4.750 4.480 0.001 0.000 0.316 76 M C -0.913 175.702 176.300 0.525 0.000 1.121 76 M CA -0.755 54.725 55.300 0.300 0.000 0.934 76 M CB 2.311 35.063 32.600 0.254 0.000 1.692 76 M HN 0.638 nan 8.290 nan 0.000 0.444 77 Q N 2.045 122.105 119.800 0.434 0.000 2.271 77 Q HA 0.262 4.603 4.340 0.001 0.000 0.258 77 Q C -0.972 175.027 176.000 -0.002 0.000 0.936 77 Q CA -0.349 55.595 55.803 0.235 0.000 0.909 77 Q CB 1.769 30.605 28.738 0.162 0.000 1.253 77 Q HN 0.671 nan 8.270 nan 0.000 0.440 78 E N 2.749 122.751 120.200 -0.329 0.000 2.290 78 E HA -0.013 4.337 4.350 0.001 0.000 0.277 78 E C 0.030 176.407 176.600 -0.371 0.000 1.035 78 E CA -0.081 55.804 56.400 -0.858 0.000 0.873 78 E CB 0.882 30.054 29.700 -0.881 0.000 1.029 78 E HN 0.455 nan 8.360 nan 0.000 0.419 79 K N 2.032 122.267 120.400 -0.274 0.000 2.202 79 K HA 0.119 4.439 4.320 0.001 0.000 0.201 79 K C 0.075 176.738 176.600 0.105 0.000 1.051 79 K CA 0.360 56.624 56.287 -0.038 0.000 0.977 79 K CB 0.201 32.704 32.500 0.005 0.000 0.792 79 K HN 0.365 nan 8.250 nan 0.000 0.469 80 S N 0.426 116.130 115.700 0.007 0.000 2.569 80 S HA -0.030 4.440 4.470 0.001 0.000 0.274 80 S C 0.877 175.467 174.600 -0.016 0.000 1.353 80 S CA 0.446 58.605 58.200 -0.068 0.000 1.023 80 S CB 1.092 64.207 63.200 -0.141 0.000 0.876 80 S HN 0.566 nan 8.310 nan 0.000 0.540 81 T N -0.924 113.615 114.554 -0.025 0.000 3.148 81 T HA 0.290 4.640 4.350 0.001 0.000 0.253 81 T C 0.681 175.518 174.700 0.229 0.000 1.134 81 T CA 0.068 62.242 62.100 0.123 0.000 1.051 81 T CB -0.165 68.718 68.868 0.025 0.000 0.959 81 T HN 0.594 nan 8.240 nan 0.000 0.525 82 G N 0.981 109.842 108.800 0.102 0.000 2.568 82 G HA2 0.577 4.538 3.960 0.001 0.000 0.313 82 G HA3 0.577 4.538 3.960 0.001 0.000 0.313 82 G C -0.120 174.775 174.900 -0.009 0.000 1.227 82 G CA -1.194 43.976 45.100 0.117 0.000 0.979 82 G HN 0.366 nan 8.290 nan 0.000 0.486 83 K N -0.597 119.793 120.400 -0.017 0.000 2.592 83 K HA 0.216 4.536 4.320 0.001 0.000 0.203 83 K C -0.361 176.228 176.600 -0.018 0.000 1.070 83 K CA -0.464 55.770 56.287 -0.089 0.000 1.062 83 K CB 0.449 32.822 32.500 -0.213 0.000 0.814 83 K HN 0.579 nan 8.250 nan 0.000 0.502 87 T N 0.849 115.156 114.554 -0.412 0.000 2.635 87 T HA -0.136 4.214 4.350 0.001 0.000 0.267 87 T C 1.615 176.346 174.700 0.053 0.000 1.040 87 T CA 2.232 64.249 62.100 -0.137 0.000 1.156 87 T CB -0.717 68.142 68.868 -0.015 0.000 0.863 87 T HN 0.633 nan 8.240 nan 0.000 0.430 88 G N 0.782 109.670 108.800 0.146 0.000 2.446 88 G HA2 -0.261 3.699 3.960 0.001 0.000 0.217 88 G HA3 -0.261 3.699 3.960 0.001 0.000 0.217 88 G C 1.393 176.499 174.900 0.344 0.000 1.168 88 G CA 0.712 46.021 45.100 0.348 0.000 0.771 88 G HN 0.565 nan 8.290 nan 0.000 0.551 89 H N -1.110 118.077 119.070 0.195 0.000 2.395 89 H HA -0.060 4.496 4.556 0.001 0.000 0.299 89 H C 2.458 178.122 175.328 0.561 0.000 1.070 89 H CA 1.303 57.532 56.048 0.302 0.000 1.356 89 H CB 0.016 29.765 29.762 -0.021 0.000 1.401 89 H HN 0.431 nan 8.280 nan 0.000 0.524 90 W N 1.616 123.082 121.300 0.277 0.000 2.363 90 W HA -0.084 4.577 4.660 0.001 0.000 0.296 90 W C 2.479 179.171 176.519 0.289 0.000 1.212 90 W CA 0.494 58.016 57.345 0.295 0.000 1.260 90 W CB -0.911 28.620 29.460 0.118 0.000 1.131 90 W HN 0.314 nan 8.180 nan 0.000 0.530 91 E N 0.350 120.834 120.200 0.474 0.000 2.051 91 E HA -0.191 4.159 4.350 0.001 0.000 0.192 91 E C 2.131 178.973 176.600 0.404 0.000 0.991 91 E CA 1.536 58.154 56.400 0.363 0.000 0.799 91 E CB -0.430 29.411 29.700 0.235 0.000 0.748 91 E HN 0.144 nan 8.360 nan 0.000 0.449 92 I N 0.657 121.501 120.570 0.457 0.000 2.194 92 I HA -0.287 3.884 4.170 0.001 0.000 0.246 92 I C 1.965 178.256 176.117 0.289 0.000 1.093 92 I CA 0.924 62.436 61.300 0.354 0.000 1.355 92 I CB -0.085 38.082 38.000 0.278 0.000 1.046 92 I HN 0.282 nan 8.210 nan 0.000 0.413 93 M N -0.039 119.780 119.600 0.365 0.000 2.530 93 M HA 0.192 4.673 4.480 0.001 0.000 0.231 93 M C 1.225 177.654 176.300 0.215 0.000 1.180 93 M CA 0.582 56.032 55.300 0.250 0.000 0.985 93 M CB -0.276 32.469 32.600 0.243 0.000 1.623 93 M HN 0.453 nan 8.290 nan 0.000 0.475 94 G N 0.406 109.361 108.800 0.258 0.000 2.175 94 G HA2 -0.146 3.815 3.960 0.001 0.000 0.182 94 G HA3 -0.146 3.815 3.960 0.001 0.000 0.182 94 G C -0.027 175.072 174.900 0.333 0.000 1.003 94 G CA -0.498 44.754 45.100 0.254 0.000 0.666 94 G HN 0.391 nan 8.290 nan 0.000 0.506 95 L N -0.261 121.157 121.223 0.325 0.000 2.387 95 L HA 0.745 5.086 4.340 0.001 0.000 0.266 95 L C 0.099 177.088 176.870 0.198 0.000 1.059 95 L CA -1.451 53.583 54.840 0.322 0.000 0.801 95 L CB 1.306 43.543 42.059 0.298 0.000 1.223 95 L HN 0.159 nan 8.230 nan 0.000 0.456 96 Y N 2.194 122.411 120.300 -0.138 0.000 2.331 96 Y HA 0.498 5.048 4.550 0.001 0.000 0.334 96 Y C -0.890 174.972 175.900 -0.063 0.000 0.960 96 Y CA -1.022 56.862 58.100 -0.360 0.000 1.130 96 Y CB 0.971 38.752 38.460 -1.132 0.000 1.164 96 Y HN 0.200 nan 8.280 nan 0.000 0.458 97 I N 6.917 127.163 120.570 -0.541 0.000 2.330 97 I HA 0.211 4.382 4.170 0.001 0.000 0.289 97 I C -0.041 175.687 176.117 -0.648 0.000 1.001 97 I CA -0.503 60.590 61.300 -0.346 0.000 1.193 97 I CB 1.375 39.359 38.000 -0.026 0.000 1.345 97 I HN 0.754 nan 8.210 nan 0.000 0.461 98 D N 2.486 122.566 120.400 -0.533 0.000 2.431 98 D HA -0.021 4.620 4.640 0.001 0.000 0.213 98 D C 0.435 176.632 176.300 -0.173 0.000 1.130 98 D CA 0.011 53.791 54.000 -0.365 0.000 0.834 98 D CB 0.316 40.967 40.800 -0.247 0.000 0.985 98 D HN 0.442 nan 8.370 nan 0.000 0.504 99 T N -0.215 114.250 114.554 -0.148 0.000 3.053 99 T HA 0.467 4.818 4.350 0.001 0.000 0.363 99 T C -2.714 171.862 174.700 -0.207 0.000 1.239 99 T CA -1.693 60.317 62.100 -0.149 0.000 1.071 99 T CB 1.667 70.433 68.868 -0.171 0.000 1.089 99 T HN -0.137 nan 8.240 nan 0.000 0.527 100 P HA 0.315 nan 4.420 nan 0.000 0.275 100 P C -0.584 176.577 177.300 -0.233 0.000 1.228 100 P CA -0.635 62.364 63.100 -0.170 0.000 0.786 100 P CB 0.593 32.263 31.700 -0.049 0.000 0.927 101 F N 0.459 120.389 119.950 -0.032 0.000 2.429 101 F HA 0.210 4.737 4.527 0.001 0.000 0.348 101 F C 1.560 177.315 175.800 -0.075 0.000 1.109 101 F CA 0.161 58.143 58.000 -0.030 0.000 1.232 101 F CB 0.489 39.439 39.000 -0.083 0.000 1.157 101 F HN 0.204 nan 8.300 nan 0.000 0.564 102 Q N 1.314 121.175 119.800 0.102 0.000 2.222 102 Q HA 0.551 4.891 4.340 0.001 0.000 0.252 102 Q C -0.959 174.859 176.000 -0.305 0.000 0.926 102 Q CA -0.864 54.828 55.803 -0.185 0.000 0.899 102 Q CB 2.581 31.113 28.738 -0.343 0.000 1.250 102 Q HN 0.531 nan 8.270 nan 0.000 0.441 103 V N 2.393 122.028 119.914 -0.464 0.000 2.732 103 V HA 0.490 4.611 4.120 0.001 0.000 0.310 103 V C -1.478 174.204 176.094 -0.688 0.000 1.053 103 V CA -0.432 61.631 62.300 -0.395 0.000 0.957 103 V CB 0.984 32.664 31.823 -0.238 0.000 1.018 103 V HN 0.682 nan 8.190 nan 0.000 0.452 104 F N 6.677 126.502 119.950 -0.207 0.000 2.550 104 F HA 0.452 4.980 4.527 0.001 0.000 0.348 104 F C -1.467 174.178 175.800 -0.259 0.000 1.219 104 F CA -1.623 56.198 58.000 -0.299 0.000 1.203 104 F CB 1.298 39.909 39.000 -0.649 0.000 1.436 104 F HN 0.425 nan 8.300 nan 0.000 0.541 105 P HA -0.126 nan 4.420 nan 0.000 0.223 105 P C 0.248 177.535 177.300 -0.021 0.000 1.151 105 P CA 1.361 64.440 63.100 -0.036 0.000 0.787 105 P CB 0.430 32.113 31.700 -0.028 0.000 0.788 106 E N -0.250 119.946 120.200 -0.006 0.000 2.789 106 E HA 0.400 4.751 4.350 0.001 0.000 0.208 106 E C 0.544 177.134 176.600 -0.015 0.000 0.988 106 E CA -0.216 56.184 56.400 -0.002 0.000 1.092 106 E CB 0.461 30.169 29.700 0.014 0.000 1.066 106 E HN 0.150 nan 8.360 nan 0.000 0.465 107 G N 1.049 109.801 108.800 -0.081 0.000 2.712 107 G HA2 -0.246 3.714 3.960 0.001 0.000 0.683 107 G HA3 -0.246 3.714 3.960 0.001 0.000 0.683 107 G C -0.536 174.175 174.900 -0.315 0.000 1.320 107 G CA -1.020 43.960 45.100 -0.199 0.000 0.847 107 G HN 0.126 nan 8.290 nan 0.000 0.553 108 F N 0.984 120.780 119.950 -0.257 0.000 2.410 108 F HA 0.504 5.031 4.527 0.001 0.000 0.334 108 F C -1.164 174.457 175.800 -0.298 0.000 1.134 108 F CA -1.259 56.384 58.000 -0.595 0.000 1.227 108 F CB 0.532 39.154 39.000 -0.631 0.000 1.194 108 F HN 0.285 nan 8.300 nan 0.000 0.571 109 P HA 0.046 nan 4.420 nan 0.000 0.269 109 P C 0.323 177.599 177.300 -0.038 0.000 1.209 109 P CA -0.182 62.928 63.100 0.016 0.000 0.776 109 P CB 0.690 32.466 31.700 0.128 0.000 0.876 110 K N 1.693 122.093 120.400 0.001 0.000 2.152 110 K HA -0.219 4.102 4.320 0.001 0.000 0.206 110 K C 1.756 178.336 176.600 -0.034 0.000 1.048 110 K CA 1.394 57.672 56.287 -0.015 0.000 0.933 110 K CB -0.010 32.494 32.500 0.007 0.000 0.721 110 K HN 0.527 nan 8.250 nan 0.000 0.447 111 E N 0.518 120.715 120.200 -0.004 0.000 2.110 111 E HA -0.210 4.141 4.350 0.001 0.000 0.193 111 E C 1.990 178.538 176.600 -0.086 0.000 0.988 111 E CA 0.825 57.231 56.400 0.010 0.000 0.804 111 E CB 0.025 29.796 29.700 0.119 0.000 0.745 111 E HN 0.176 nan 8.360 nan 0.000 0.458 112 L N 0.941 121.990 121.223 -0.290 0.000 2.027 112 L HA -0.138 4.203 4.340 0.001 0.000 0.206 112 L C 2.147 178.829 176.870 -0.313 0.000 1.074 112 L CA 1.563 56.083 54.840 -0.534 0.000 0.745 112 L CB -0.385 41.053 42.059 -1.035 0.000 0.898 112 L HN 0.189 nan 8.230 nan 0.000 0.433 113 L N -0.829 120.253 121.223 -0.236 0.000 2.156 113 L HA -0.123 4.217 4.340 0.001 0.000 0.208 113 L C 2.101 178.904 176.870 -0.112 0.000 1.095 113 L CA 0.757 55.495 54.840 -0.170 0.000 0.770 113 L CB -0.825 41.163 42.059 -0.118 0.000 0.914 113 L HN 0.250 nan 8.230 nan 0.000 0.439 114 D N 0.198 120.546 120.400 -0.086 0.000 2.144 114 D HA -0.208 4.433 4.640 0.001 0.000 0.199 114 D C 2.053 178.320 176.300 -0.056 0.000 0.984 114 D CA 1.113 55.081 54.000 -0.054 0.000 0.834 114 D CB 0.085 40.866 40.800 -0.032 0.000 0.955 114 D HN 0.337 nan 8.370 nan 0.000 0.465 115 E N -0.382 119.776 120.200 -0.069 0.000 2.107 115 E HA -0.120 4.230 4.350 0.001 0.000 0.191 115 E C 1.966 178.522 176.600 -0.073 0.000 0.982 115 E CA 0.204 56.570 56.400 -0.057 0.000 0.809 115 E CB 0.033 29.706 29.700 -0.045 0.000 0.756 115 E HN 0.038 nan 8.360 nan 0.000 0.459 116 L N 1.536 122.694 121.223 -0.109 0.000 2.056 116 L HA -0.156 4.184 4.340 0.001 0.000 0.207 116 L C 2.188 179.009 176.870 -0.081 0.000 1.078 116 L CA 2.006 56.778 54.840 -0.113 0.000 0.749 116 L CB -0.466 41.497 42.059 -0.160 0.000 0.901 116 L HN 0.168 nan 8.230 nan 0.000 0.433 117 E N -0.469 119.688 120.200 -0.072 0.000 2.077 117 E HA -0.257 4.093 4.350 0.001 0.000 0.193 117 E C 1.873 178.448 176.600 -0.041 0.000 0.989 117 E CA 1.572 57.941 56.400 -0.051 0.000 0.800 117 E CB -0.147 29.527 29.700 -0.043 0.000 0.746 117 E HN 0.658 nan 8.360 nan 0.000 0.452 118 E N 0.013 120.190 120.200 -0.039 0.000 2.153 118 E HA -0.142 4.208 4.350 0.001 0.000 0.194 118 E C 2.024 178.607 176.600 -0.028 0.000 0.988 118 E CA 0.693 57.076 56.400 -0.029 0.000 0.811 118 E CB 0.109 29.795 29.700 -0.023 0.000 0.746 118 E HN 0.107 nan 8.360 nan 0.000 0.466 119 K N 0.050 120.428 120.400 -0.036 0.000 2.262 119 K HA -0.002 4.319 4.320 0.001 0.000 0.200 119 K C 2.158 178.737 176.600 -0.035 0.000 1.049 119 K CA 1.319 57.585 56.287 -0.035 0.000 0.979 119 K CB 0.264 32.739 32.500 -0.042 0.000 0.773 119 K HN 0.244 nan 8.250 nan 0.000 0.474 120 T N -3.806 110.724 114.554 -0.040 0.000 3.015 120 T HA 0.175 4.525 4.350 0.001 0.000 0.250 120 T C 1.399 176.082 174.700 -0.030 0.000 1.057 120 T CA 0.723 62.800 62.100 -0.037 0.000 1.066 120 T CB 0.420 69.261 68.868 -0.045 0.000 0.959 120 T HN 0.228 nan 8.240 nan 0.000 0.488 121 G N 1.852 110.636 108.800 -0.028 0.000 2.148 121 G HA2 -0.249 3.712 3.960 0.001 0.000 0.254 121 G HA3 -0.249 3.712 3.960 0.001 0.000 0.254 121 G C 0.025 174.911 174.900 -0.023 0.000 0.981 121 G CA 0.066 45.152 45.100 -0.023 0.000 0.670 121 G HN 0.730 nan 8.290 nan 0.000 0.528 122 R N -0.115 120.369 120.500 -0.026 0.000 2.670 122 R HA 0.547 4.888 4.340 0.001 0.000 0.289 122 R C 0.236 176.521 176.300 -0.025 0.000 0.965 122 R CA -0.949 55.137 56.100 -0.023 0.000 0.899 122 R CB 1.605 31.892 30.300 -0.023 0.000 1.173 122 R HN 0.138 nan 8.270 nan 0.000 0.456 123 K N 1.492 121.880 120.400 -0.019 0.000 2.219 123 K HA 0.238 4.559 4.320 0.001 0.000 0.258 123 K C -0.180 176.409 176.600 -0.019 0.000 1.008 123 K CA -0.181 56.095 56.287 -0.019 0.000 0.928 123 K CB 0.546 33.039 32.500 -0.013 0.000 0.983 123 K HN 0.267 nan 8.250 nan 0.000 0.484 124 I N 2.580 123.137 120.570 -0.021 0.000 2.404 124 I HA 0.334 4.504 4.170 0.001 0.000 0.293 124 I C 0.044 176.159 176.117 -0.002 0.000 0.992 124 I CA -0.383 60.906 61.300 -0.018 0.000 1.149 124 I CB 1.261 39.237 38.000 -0.040 0.000 1.315 124 I HN 0.463 nan 8.210 nan 0.000 0.446 125 I N 1.891 122.467 120.570 0.010 0.000 3.067 125 I HA 0.994 5.164 4.170 0.001 0.000 0.312 125 I C 0.741 176.875 176.117 0.030 0.000 1.073 125 I CA -0.479 60.830 61.300 0.014 0.000 1.016 125 I CB 1.857 39.860 38.000 0.006 0.000 1.227 125 I HN 0.732 nan 8.210 nan 0.000 0.456 126 G N 3.366 112.179 108.800 0.022 0.000 4.315 126 G HA2 -0.374 3.587 3.960 0.001 0.000 0.280 126 G HA3 -0.374 3.587 3.960 0.001 0.000 0.280 126 G C 0.357 175.292 174.900 0.058 0.000 1.649 126 G CA 0.700 45.819 45.100 0.031 0.000 1.108 126 G HN 1.599 nan 8.290 nan 0.000 0.667 127 N N 0.586 119.353 118.700 0.112 0.000 2.696 127 N HA -0.150 4.591 4.740 0.001 0.000 0.256 127 N C -0.135 175.420 175.510 0.075 0.000 1.031 127 N CA 2.577 55.709 53.050 0.136 0.000 0.730 127 N CB -1.217 37.329 38.487 0.097 0.000 0.894 127 N HN 1.354 nan 8.380 nan 0.000 0.544 128 K N -2.099 118.354 120.400 0.088 0.000 2.579 128 K HA 0.661 4.982 4.320 0.001 0.000 0.284 128 K C -3.314 173.327 176.600 0.067 0.000 0.990 128 K CA -2.032 54.276 56.287 0.034 0.000 0.880 128 K CB 1.318 33.830 32.500 0.020 0.000 1.488 128 K HN -0.178 nan 8.250 nan 0.000 0.425 129 P HA 0.229 nan 4.420 nan 0.000 0.268 129 P C -1.317 176.023 177.300 0.067 0.000 1.204 129 P CA -0.086 63.046 63.100 0.053 0.000 0.768 129 P CB 1.026 32.730 31.700 0.006 0.000 0.842 130 A N 1.790 124.681 122.820 0.119 0.000 2.599 130 A HA 0.566 4.887 4.320 0.001 0.000 0.294 130 A C -0.284 177.333 177.584 0.056 0.000 1.055 130 A CA -0.534 51.519 52.037 0.027 0.000 0.683 130 A CB 0.574 19.514 19.000 -0.100 0.000 1.278 130 A HN 0.485 nan 8.150 nan 0.000 0.412 131 S N 0.449 116.139 115.700 -0.016 0.000 2.593 131 S HA 0.459 4.929 4.470 0.001 0.000 0.269 131 S C 1.353 175.889 174.600 -0.106 0.000 1.334 131 S CA 0.265 58.461 58.200 -0.007 0.000 1.015 131 S CB 1.104 64.291 63.200 -0.022 0.000 0.912 131 S HN 2.078 nan 8.310 nan 0.000 0.541 132 G N 1.164 109.949 108.800 -0.026 0.000 2.442 132 G HA2 -0.161 3.800 3.960 0.001 0.000 0.219 132 G HA3 -0.161 3.800 3.960 0.001 0.000 0.219 132 G C 1.224 176.014 174.900 -0.184 0.000 1.141 132 G CA 1.242 46.278 45.100 -0.106 0.000 0.763 132 G HN 0.764 nan 8.290 nan 0.000 0.554 133 T N 1.250 115.741 114.554 -0.105 0.000 2.708 133 T HA -0.105 4.245 4.350 0.001 0.000 0.266 133 T C 2.283 176.912 174.700 -0.119 0.000 1.037 133 T CA 1.643 63.690 62.100 -0.089 0.000 1.146 133 T CB -0.275 68.567 68.868 -0.043 0.000 0.865 133 T HN 0.770 nan 8.240 nan 0.000 0.435 134 E N 0.696 120.821 120.200 -0.124 0.000 2.106 134 E HA -0.097 4.253 4.350 0.001 0.000 0.192 134 E C 2.203 178.698 176.600 -0.176 0.000 0.984 134 E CA 0.903 57.232 56.400 -0.118 0.000 0.806 134 E CB -0.441 29.206 29.700 -0.088 0.000 0.750 134 E HN 0.390 nan 8.360 nan 0.000 0.458 135 I N 1.066 121.459 120.570 -0.295 0.000 2.439 135 I HA -0.141 4.029 4.170 0.001 0.000 0.251 135 I C 2.175 178.065 176.117 -0.379 0.000 1.139 135 I CA 0.870 61.941 61.300 -0.382 0.000 1.438 135 I CB 0.063 37.648 38.000 -0.692 0.000 1.085 135 I HN 0.151 nan 8.210 nan 0.000 0.427 136 L N -0.455 120.520 121.223 -0.413 0.000 2.109 136 L HA -0.140 4.201 4.340 0.001 0.000 0.207 136 L C 2.068 178.827 176.870 -0.185 0.000 1.086 136 L CA 0.931 55.471 54.840 -0.499 0.000 0.760 136 L CB -0.911 40.810 42.059 -0.563 0.000 0.910 136 L HN 0.178 nan 8.230 nan 0.000 0.437 137 D N 0.226 120.587 120.400 -0.066 0.000 2.116 137 D HA -0.249 4.392 4.640 0.001 0.000 0.193 137 D C 2.033 178.345 176.300 0.020 0.000 0.998 137 D CA 1.442 55.463 54.000 0.035 0.000 0.836 137 D CB 0.039 40.836 40.800 -0.005 0.000 0.951 137 D HN 0.374 nan 8.370 nan 0.000 0.449 138 E N -0.351 119.817 120.200 -0.053 0.000 2.072 138 E HA -0.045 4.305 4.350 0.001 0.000 0.190 138 E C 1.634 178.206 176.600 -0.046 0.000 0.982 138 E CA 0.585 56.958 56.400 -0.045 0.000 0.803 138 E CB 0.186 29.845 29.700 -0.069 0.000 0.755 138 E HN 0.216 nan 8.360 nan 0.000 0.453 139 L N -1.019 120.138 121.223 -0.110 0.000 2.966 139 L HA 0.325 4.665 4.340 0.001 0.000 0.262 139 L C 1.993 178.768 176.870 -0.159 0.000 1.165 139 L CA 0.141 54.917 54.840 -0.106 0.000 0.978 139 L CB 0.856 42.849 42.059 -0.109 0.000 1.337 139 L HN 0.161 nan 8.230 nan 0.000 0.563 140 G N 0.097 108.705 108.800 -0.320 0.000 2.446 140 G HA2 -0.325 3.635 3.960 0.001 0.000 0.217 140 G HA3 -0.325 3.635 3.960 0.001 0.000 0.217 140 G C 1.336 176.065 174.900 -0.285 0.000 1.168 140 G CA 0.861 45.543 45.100 -0.697 0.000 0.771 140 G HN 0.351 nan 8.290 nan 0.000 0.551 141 Q N -0.096 119.753 119.800 0.081 0.000 2.050 141 Q HA -0.122 4.218 4.340 0.001 0.000 0.202 141 Q C 2.435 178.491 176.000 0.094 0.000 0.980 141 Q CA 1.714 57.651 55.803 0.224 0.000 0.840 141 Q CB -0.227 28.655 28.738 0.241 0.000 0.898 141 Q HN 0.683 nan 8.270 nan 0.000 0.424 142 E N -0.345 119.884 120.200 0.048 0.000 2.077 142 E HA -0.267 4.083 4.350 0.001 0.000 0.193 142 E C 2.133 178.747 176.600 0.023 0.000 0.989 142 E CA 1.028 57.444 56.400 0.027 0.000 0.800 142 E CB -0.008 29.700 29.700 0.013 0.000 0.746 142 E HN 0.310 nan 8.360 nan 0.000 0.452 143 Q N 0.452 120.268 119.800 0.027 0.000 2.061 143 Q HA -0.204 4.136 4.340 0.001 0.000 0.204 143 Q C 2.155 178.175 176.000 0.033 0.000 0.984 143 Q CA 1.882 57.717 55.803 0.053 0.000 0.846 143 Q CB -0.223 28.601 28.738 0.144 0.000 0.902 143 Q HN 0.433 nan 8.270 nan 0.000 0.421 144 M N 0.004 119.622 119.600 0.029 0.000 2.159 144 M HA -0.190 4.291 4.480 0.001 0.000 0.263 144 M C 2.013 178.299 176.300 -0.024 0.000 1.063 144 M CA 1.799 57.081 55.300 -0.030 0.000 1.110 144 M CB -0.242 32.339 32.600 -0.031 0.000 1.374 144 M HN 0.105 nan 8.290 nan 0.000 0.411 145 E N 0.358 120.560 120.200 0.004 0.000 2.158 145 E HA -0.120 4.230 4.350 0.001 0.000 0.191 145 E C 1.728 178.325 176.600 -0.005 0.000 0.982 145 E CA 1.978 58.378 56.400 0.001 0.000 0.823 145 E CB -0.001 29.707 29.700 0.015 0.000 0.766 145 E HN 0.514 nan 8.360 nan 0.000 0.468 146 T N -4.626 109.927 114.554 -0.002 0.000 3.000 146 T HA 0.323 4.674 4.350 0.001 0.000 0.248 146 T C 1.668 176.363 174.700 -0.009 0.000 1.034 146 T CA 0.386 62.483 62.100 -0.004 0.000 1.060 146 T CB 0.248 69.117 68.868 0.000 0.000 0.983 146 T HN 0.358 nan 8.240 nan 0.000 0.482 147 G N 1.347 110.141 108.800 -0.010 0.000 2.162 147 G HA2 -0.272 3.688 3.960 0.001 0.000 0.260 147 G HA3 -0.272 3.688 3.960 0.001 0.000 0.260 147 G C 0.252 175.149 174.900 -0.006 0.000 0.976 147 G CA 0.244 45.335 45.100 -0.014 0.000 0.655 147 G HN 0.742 nan 8.290 nan 0.000 0.533 148 S N -0.196 115.504 115.700 0.001 0.000 2.579 148 S HA 0.507 4.977 4.470 0.001 0.000 0.275 148 S C 0.724 175.335 174.600 0.017 0.000 1.345 148 S CA -0.138 58.065 58.200 0.004 0.000 1.031 148 S CB 0.829 64.031 63.200 0.004 0.000 0.892 148 S HN 0.438 nan 8.310 nan 0.000 0.529 149 L N 2.655 123.885 121.223 0.012 0.000 2.276 149 L HA 0.430 4.771 4.340 0.001 0.000 0.286 149 L C -0.216 176.681 176.870 0.045 0.000 1.061 149 L CA -0.312 54.544 54.840 0.028 0.000 0.807 149 L CB 0.503 42.561 42.059 -0.001 0.000 1.177 149 L HN 0.532 nan 8.230 nan 0.000 0.429 150 I N 4.176 124.799 120.570 0.089 0.000 2.363 150 I HA 0.131 4.302 4.170 0.001 0.000 0.292 150 I C -0.318 175.903 176.117 0.173 0.000 1.075 150 I CA -0.188 61.177 61.300 0.108 0.000 1.333 150 I CB 0.878 38.929 38.000 0.084 0.000 1.415 150 I HN 0.252 nan 8.210 nan 0.000 0.502 151 V N 8.332 128.335 119.914 0.147 0.000 2.417 151 V HA 0.462 4.582 4.120 0.001 0.000 0.291 151 V C -0.497 175.781 176.094 0.308 0.000 1.024 151 V CA -0.507 61.872 62.300 0.132 0.000 0.861 151 V CB 1.090 32.896 31.823 -0.029 0.000 0.985 151 V HN 0.649 nan 8.190 nan 0.000 0.436 152 Y N 2.028 122.406 120.300 0.130 0.000 2.715 152 Y HA 0.893 5.443 4.550 0.001 0.000 0.331 152 Y C -0.426 175.623 175.900 0.248 0.000 1.197 152 Y CA -0.910 57.290 58.100 0.167 0.000 1.079 152 Y CB 2.070 40.563 38.460 0.054 0.000 1.298 152 Y HN 0.461 nan 8.280 nan 0.000 0.477 153 T N 0.148 114.820 114.554 0.198 0.000 2.838 153 T HA 0.644 4.995 4.350 0.001 0.000 0.292 153 T C -0.600 174.137 174.700 0.060 0.000 1.113 153 T CA -0.018 62.121 62.100 0.066 0.000 1.008 153 T CB 1.282 70.150 68.868 0.001 0.000 1.259 153 T HN 1.185 nan 8.240 nan 0.000 0.520 154 S N 0.718 116.408 115.700 -0.018 0.000 2.694 154 S HA 0.725 5.195 4.470 0.001 0.000 0.286 154 S C 1.578 176.103 174.600 -0.125 0.000 1.080 154 S CA -0.020 58.148 58.200 -0.053 0.000 0.953 154 S CB 0.359 63.500 63.200 -0.098 0.000 1.313 154 S HN 1.029 nan 8.310 nan 0.000 0.555 155 A N -0.030 122.640 122.820 -0.251 0.000 2.206 155 A HA 0.222 4.542 4.320 0.001 0.000 0.211 155 A C 0.431 177.781 177.584 -0.390 0.000 1.158 155 A CA 0.469 52.308 52.037 -0.330 0.000 0.761 155 A CB -0.747 17.987 19.000 -0.443 0.000 0.801 155 A HN 0.703 nan 8.150 nan 0.000 0.473 156 D N -1.264 118.926 120.400 -0.351 0.000 2.549 156 D HA 0.235 4.875 4.640 0.001 0.000 0.270 156 D C -0.180 176.033 176.300 -0.144 0.000 1.181 156 D CA -0.278 53.564 54.000 -0.262 0.000 1.070 156 D CB 1.091 41.773 40.800 -0.196 0.000 1.154 156 D HN -0.050 nan 8.370 nan 0.000 0.602 157 S N 0.639 116.265 115.700 -0.124 0.000 4.183 157 S HA 0.318 4.788 4.470 0.001 0.000 0.195 157 S C -0.340 174.267 174.600 0.012 0.000 1.421 157 S CA -0.568 57.615 58.200 -0.028 0.000 0.920 157 S CB -1.336 61.836 63.200 -0.046 0.000 1.525 157 S HN 0.292 nan 8.310 nan 0.000 0.447 158 V N 2.476 122.429 119.914 0.065 0.000 2.876 158 V HA 0.731 4.852 4.120 0.001 0.000 0.312 158 V C -0.811 175.396 176.094 0.188 0.000 1.085 158 V CA -1.194 61.142 62.300 0.060 0.000 0.945 158 V CB 1.923 33.725 31.823 -0.036 0.000 1.017 158 V HN 0.428 nan 8.190 nan 0.000 0.428 159 L N 3.196 124.467 121.223 0.080 0.000 2.319 159 L HA 0.619 4.960 4.340 0.001 0.000 0.281 159 L C -0.325 176.451 176.870 -0.155 0.000 1.005 159 L CA -0.198 54.620 54.840 -0.035 0.000 0.828 159 L CB 1.451 43.301 42.059 -0.349 0.000 1.227 159 L HN 0.895 nan 8.230 nan 0.000 0.415 160 Q N 5.886 125.532 119.800 -0.256 0.000 2.293 160 Q HA 0.570 4.911 4.340 0.001 0.000 0.261 160 Q C -1.150 174.678 176.000 -0.287 0.000 0.960 160 Q CA -0.483 55.088 55.803 -0.387 0.000 0.882 160 Q CB 2.906 31.129 28.738 -0.859 0.000 1.275 160 Q HN 0.603 nan 8.270 nan 0.000 0.445 161 I N 1.823 122.329 120.570 -0.107 0.000 2.411 161 I HA 0.517 4.687 4.170 0.001 0.000 0.284 161 I C -0.564 175.630 176.117 0.129 0.000 1.012 161 I CA -0.770 60.536 61.300 0.010 0.000 1.119 161 I CB 1.607 39.593 38.000 -0.023 0.000 1.261 161 I HN 0.557 nan 8.210 nan 0.000 0.448 162 A N 5.394 128.358 122.820 0.241 0.000 2.305 162 A HA 0.944 5.264 4.320 0.001 0.000 0.322 162 A C -0.367 177.418 177.584 0.334 0.000 1.187 162 A CA -0.375 51.864 52.037 0.336 0.000 0.825 162 A CB 1.158 20.372 19.000 0.357 0.000 1.164 162 A HN 0.832 nan 8.150 nan 0.000 0.498 163 A N 1.671 124.662 122.820 0.284 0.000 2.547 163 A HA 0.591 4.911 4.320 0.001 0.000 0.297 163 A C -0.810 176.489 177.584 -0.475 0.000 1.056 163 A CA -0.584 51.484 52.037 0.051 0.000 0.688 163 A CB 0.479 19.480 19.000 0.002 0.000 1.282 163 A HN 1.103 nan 8.150 nan 0.000 0.400 164 H N 0.909 119.380 119.070 -0.998 0.000 2.848 164 H HA 0.197 4.754 4.556 0.001 0.000 0.317 164 H C 1.000 176.021 175.328 -0.512 0.000 1.046 164 H CA 0.536 55.860 56.048 -1.207 0.000 1.470 164 H CB 0.797 30.014 29.762 -0.910 0.000 1.483 164 H HN 0.797 nan 8.280 nan 0.000 0.548 165 E N 3.141 123.148 120.200 -0.321 0.000 2.268 165 E HA -0.159 4.192 4.350 0.001 0.000 0.195 165 E C 0.929 177.532 176.600 0.005 0.000 0.995 165 E CA 0.822 57.142 56.400 -0.132 0.000 0.836 165 E CB 0.252 29.856 29.700 -0.160 0.000 0.763 165 E HN 0.769 nan 8.360 nan 0.000 0.491 166 E N -0.295 120.033 120.200 0.213 0.000 2.478 166 E HA -0.037 4.314 4.350 0.001 0.000 0.194 166 E C 1.402 177.985 176.600 -0.029 0.000 1.045 166 E CA 0.190 56.636 56.400 0.076 0.000 0.868 166 E CB 0.716 30.463 29.700 0.078 0.000 0.885 166 E HN 0.082 nan 8.360 nan 0.000 0.505 167 V N -0.117 119.770 119.914 -0.045 0.000 3.090 167 V HA 0.053 4.174 4.120 0.001 0.000 0.237 167 V C 0.490 176.546 176.094 -0.063 0.000 1.209 167 V CA 0.309 62.562 62.300 -0.080 0.000 1.209 167 V CB 1.371 33.125 31.823 -0.114 0.000 0.971 167 V HN -0.120 nan 8.190 nan 0.000 0.477 168 V N 2.815 122.688 119.914 -0.069 0.000 2.349 168 V HA 0.422 4.542 4.120 0.001 0.000 0.284 168 V C -2.600 173.442 176.094 -0.087 0.000 1.014 168 V CA -1.889 60.369 62.300 -0.070 0.000 0.826 168 V CB 1.276 33.060 31.823 -0.064 0.000 1.009 168 V HN 0.273 nan 8.190 nan 0.000 0.431 169 P HA 0.016 nan 4.420 nan 0.000 0.266 169 P C 0.839 178.040 177.300 -0.164 0.000 1.193 169 P CA -0.129 62.905 63.100 -0.111 0.000 0.770 169 P CB 0.754 32.397 31.700 -0.095 0.000 0.836 170 L N 3.487 124.573 121.223 -0.228 0.000 2.042 170 L HA -0.211 4.129 4.340 0.001 0.000 0.210 170 L C 1.804 178.331 176.870 -0.572 0.000 1.076 170 L CA 2.180 56.784 54.840 -0.393 0.000 0.749 170 L CB -1.232 40.559 42.059 -0.446 0.000 0.893 170 L HN 0.465 nan 8.230 nan 0.000 0.432 171 D N -1.684 118.462 120.400 -0.424 0.000 2.178 171 D HA -0.224 4.416 4.640 0.001 0.000 0.201 171 D C 1.590 177.818 176.300 -0.120 0.000 0.980 171 D CA 1.185 55.006 54.000 -0.298 0.000 0.842 171 D CB -0.375 40.334 40.800 -0.152 0.000 0.948 171 D HN 0.424 nan 8.370 nan 0.000 0.472 172 E N 0.201 120.335 120.200 -0.110 0.000 2.107 172 E HA -0.076 4.275 4.350 0.001 0.000 0.191 172 E C 2.254 178.841 176.600 -0.022 0.000 0.982 172 E CA 0.163 56.533 56.400 -0.050 0.000 0.809 172 E CB -0.403 29.265 29.700 -0.054 0.000 0.756 172 E HN 0.286 nan 8.360 nan 0.000 0.459 173 L N 0.429 121.627 121.223 -0.042 0.000 2.046 173 L HA -0.168 4.173 4.340 0.001 0.000 0.208 173 L C 2.182 179.152 176.870 0.167 0.000 1.077 173 L CA 1.609 56.469 54.840 0.033 0.000 0.747 173 L CB -0.771 41.303 42.059 0.025 0.000 0.896 173 L HN 0.166 nan 8.230 nan 0.000 0.432 174 Y N -0.210 120.081 120.300 -0.016 0.000 2.128 174 Y HA -0.327 4.224 4.550 0.001 0.000 0.284 174 Y C 2.578 178.493 175.900 0.026 0.000 1.154 174 Y CA 1.155 59.282 58.100 0.046 0.000 1.149 174 Y CB -0.174 38.258 38.460 -0.047 0.000 0.976 174 Y HN 0.211 nan 8.280 nan 0.000 0.505 175 K N 0.395 120.891 120.400 0.160 0.000 2.044 175 K HA -0.222 4.099 4.320 0.001 0.000 0.210 175 K C 1.837 178.426 176.600 -0.017 0.000 1.049 175 K CA 1.839 58.161 56.287 0.057 0.000 0.927 175 K CB -0.336 32.183 32.500 0.032 0.000 0.713 175 K HN 0.315 nan 8.250 nan 0.000 0.443 176 I N 0.702 121.262 120.570 -0.017 0.000 2.226 176 I HA -0.357 3.814 4.170 0.001 0.000 0.245 176 I C 2.449 178.488 176.117 -0.129 0.000 1.100 176 I CA 1.012 62.276 61.300 -0.059 0.000 1.374 176 I CB -0.299 37.679 38.000 -0.037 0.000 1.057 176 I HN 0.268 nan 8.210 nan 0.000 0.413 177 C N 0.382 119.592 119.300 -0.149 0.000 2.425 177 C HA -0.165 4.295 4.460 0.001 0.000 0.277 177 C C 2.811 177.391 174.990 -0.684 0.000 1.280 177 C CA 0.810 59.619 59.018 -0.348 0.000 1.744 177 C CB -0.915 26.680 27.740 -0.241 0.000 1.989 177 C HN 0.446 nan 8.230 nan 0.000 0.491 178 K N 0.776 120.790 120.400 -0.644 0.000 2.057 178 K HA -0.121 4.199 4.320 0.001 0.000 0.207 178 K C 1.767 178.214 176.600 -0.256 0.000 1.049 178 K CA 1.439 57.423 56.287 -0.505 0.000 0.931 178 K CB -0.219 32.194 32.500 -0.145 0.000 0.714 178 K HN 0.460 nan 8.250 nan 0.000 0.440 179 I N 0.846 121.307 120.570 -0.181 0.000 2.179 179 I HA -0.276 3.895 4.170 0.001 0.000 0.242 179 I C 2.460 178.496 176.117 -0.136 0.000 1.088 179 I CA 1.280 62.508 61.300 -0.119 0.000 1.357 179 I CB -0.374 37.572 38.000 -0.090 0.000 1.051 179 I HN 0.254 nan 8.210 nan 0.000 0.409 180 A N 0.666 123.376 122.820 -0.184 0.000 1.940 180 A HA -0.279 4.041 4.320 0.001 0.000 0.219 180 A C 2.309 179.799 177.584 -0.155 0.000 1.176 180 A CA 2.061 53.984 52.037 -0.190 0.000 0.631 180 A CB -0.577 18.284 19.000 -0.231 0.000 0.814 180 A HN 0.317 nan 8.150 nan 0.000 0.446 181 R N 0.222 120.610 120.500 -0.186 0.000 2.081 181 R HA -0.169 4.171 4.340 0.001 0.000 0.235 181 R C 1.998 178.291 176.300 -0.012 0.000 1.131 181 R CA 2.122 58.169 56.100 -0.089 0.000 0.960 181 R CB -0.536 29.694 30.300 -0.117 0.000 0.856 181 R HN 0.516 nan 8.270 nan 0.000 0.436 182 E N 0.162 120.343 120.200 -0.032 0.000 2.077 182 E HA -0.112 4.239 4.350 0.001 0.000 0.193 182 E C 1.865 178.481 176.600 0.027 0.000 0.989 182 E CA 1.571 57.976 56.400 0.008 0.000 0.800 182 E CB -0.280 29.417 29.700 -0.006 0.000 0.746 182 E HN 0.473 nan 8.360 nan 0.000 0.452 183 L N 0.173 121.398 121.223 0.004 0.000 2.201 183 L HA -0.070 4.270 4.340 0.001 0.000 0.212 183 L C 1.999 178.943 176.870 0.125 0.000 1.105 183 L CA 1.555 56.418 54.840 0.038 0.000 0.775 183 L CB -0.609 41.430 42.059 -0.034 0.000 0.913 183 L HN 0.260 nan 8.230 nan 0.000 0.440 184 T N -3.517 111.094 114.554 0.095 0.000 3.235 184 T HA 0.119 4.469 4.350 0.001 0.000 0.251 184 T C 1.379 176.202 174.700 0.205 0.000 1.060 184 T CA -0.162 62.052 62.100 0.189 0.000 0.949 184 T CB 0.085 69.021 68.868 0.113 0.000 1.020 184 T HN -0.024 nan 8.240 nan 0.000 0.564 185 L N 1.536 122.850 121.223 0.151 0.000 2.395 185 L HA 0.261 4.601 4.340 0.001 0.000 0.218 185 L C 1.080 177.994 176.870 0.074 0.000 1.130 185 L CA 0.575 55.489 54.840 0.123 0.000 0.826 185 L CB -0.734 41.377 42.059 0.088 0.000 0.941 185 L HN 0.404 nan 8.230 nan 0.000 0.451 186 D N 0.093 120.538 120.400 0.074 0.000 2.458 186 D HA -0.081 4.560 4.640 0.001 0.000 0.243 186 D C 0.945 177.186 176.300 -0.098 0.000 1.146 186 D CA 0.204 54.176 54.000 -0.047 0.000 0.877 186 D CB 1.299 42.023 40.800 -0.126 0.000 1.176 186 D HN 0.148 nan 8.370 nan 0.000 0.461 187 E N 3.031 123.155 120.200 -0.127 0.000 2.204 187 E HA -0.167 4.183 4.350 0.001 0.000 0.195 187 E C 1.699 178.208 176.600 -0.153 0.000 0.990 187 E CA 0.930 57.258 56.400 -0.121 0.000 0.821 187 E CB 0.026 29.652 29.700 -0.125 0.000 0.750 187 E HN 0.494 nan 8.360 nan 0.000 0.477 188 K N -0.187 120.028 120.400 -0.308 0.000 2.063 188 K HA -0.141 4.180 4.320 0.001 0.000 0.208 188 K C 0.110 176.574 176.600 -0.227 0.000 1.048 188 K CA 1.438 57.490 56.287 -0.391 0.000 0.928 188 K CB 0.039 32.115 32.500 -0.706 0.000 0.713 188 K HN 0.364 nan 8.250 nan 0.000 0.442 189 Y N -1.547 118.854 120.300 0.169 0.000 2.512 189 Y HA 0.369 4.919 4.550 0.001 0.000 0.326 189 Y C -0.640 175.433 175.900 0.287 0.000 1.008 189 Y CA -0.882 57.412 58.100 0.323 0.000 1.139 189 Y CB -0.161 38.476 38.460 0.295 0.000 1.137 189 Y HN -0.195 nan 8.280 nan 0.000 0.630 190 M N 2.885 122.682 119.600 0.329 0.000 2.194 190 M HA 0.384 4.864 4.480 0.001 0.000 0.347 190 M C -1.193 175.377 176.300 0.450 0.000 1.439 190 M CA -0.297 55.188 55.300 0.310 0.000 1.131 190 M CB 0.710 33.393 32.600 0.139 0.000 1.733 190 M HN 0.512 nan 8.290 nan 0.000 0.467 191 V N 5.576 125.762 119.914 0.452 0.000 2.612 191 V HA 0.532 4.652 4.120 0.001 0.000 0.301 191 V C 1.068 177.356 176.094 0.323 0.000 1.046 191 V CA 0.296 62.843 62.300 0.411 0.000 0.946 191 V CB 1.814 33.830 31.823 0.321 0.000 1.003 191 V HN 1.024 nan 8.190 nan 0.000 0.459 192 G N 5.035 113.855 108.800 0.032 0.000 2.421 192 G HA2 -0.082 3.878 3.960 0.001 0.000 0.216 192 G HA3 -0.082 3.878 3.960 0.001 0.000 0.216 192 G C 0.712 175.495 174.900 -0.196 0.000 1.171 192 G CA 0.474 45.285 45.100 -0.481 0.000 0.775 192 G HN 0.599 nan 8.290 nan 0.000 0.543 193 R N -1.065 119.389 120.500 -0.078 0.000 2.584 193 R HA 0.480 4.821 4.340 0.001 0.000 0.276 193 R C -1.857 174.452 176.300 0.014 0.000 1.046 193 R CA -0.553 55.529 56.100 -0.029 0.000 0.906 193 R CB 2.231 32.483 30.300 -0.080 0.000 1.215 193 R HN -0.025 nan 8.270 nan 0.000 0.449 194 V N 6.042 125.991 119.914 0.057 0.000 2.439 194 V HA 0.479 4.599 4.120 0.001 0.000 0.282 194 V C -0.018 176.146 176.094 0.116 0.000 1.039 194 V CA -0.423 61.899 62.300 0.037 0.000 0.913 194 V CB 1.500 33.308 31.823 -0.025 0.000 0.983 194 V HN 0.594 nan 8.190 nan 0.000 0.460 195 I N 3.800 124.395 120.570 0.043 0.000 2.466 195 I HA 0.606 4.777 4.170 0.001 0.000 0.289 195 I C 0.406 176.573 176.117 0.084 0.000 1.026 195 I CA -0.729 60.610 61.300 0.064 0.000 1.078 195 I CB 1.888 39.880 38.000 -0.013 0.000 1.249 195 I HN 0.638 nan 8.210 nan 0.000 0.429 196 A N 6.686 129.616 122.820 0.183 0.000 2.450 196 A HA 0.476 4.796 4.320 0.001 0.000 0.255 196 A C 0.159 177.840 177.584 0.161 0.000 1.096 196 A CA -0.211 51.951 52.037 0.207 0.000 0.778 196 A CB 0.097 19.309 19.000 0.354 0.000 1.031 196 A HN 0.644 nan 8.150 nan 0.000 0.494 197 R N 3.103 123.698 120.500 0.157 0.000 2.868 197 R HA 0.276 4.617 4.340 0.001 0.000 0.289 197 R C -2.967 173.471 176.300 0.230 0.000 1.443 197 R CA -1.980 54.233 56.100 0.188 0.000 1.651 197 R CB 0.490 30.927 30.300 0.229 0.000 1.242 197 R HN 0.541 nan 8.270 nan 0.000 0.621 198 P HA 0.114 nan 4.420 nan 0.000 0.271 198 P C -0.471 176.923 177.300 0.157 0.000 1.218 198 P CA 0.033 63.188 63.100 0.092 0.000 0.780 198 P CB 0.486 32.191 31.700 0.008 0.000 0.901 199 F N 0.676 120.565 119.950 -0.102 0.000 2.629 199 F HA 0.751 5.279 4.527 0.001 0.000 0.316 199 F C -0.863 174.708 175.800 -0.381 0.000 1.081 199 F CA -1.318 56.589 58.000 -0.155 0.000 0.954 199 F CB 1.064 39.997 39.000 -0.112 0.000 1.337 199 F HN 0.313 nan 8.300 nan 0.000 0.474 200 V N -1.307 118.504 119.914 -0.171 0.000 3.119 200 V HA 1.097 5.218 4.120 0.001 0.000 0.311 200 V C 0.015 176.185 176.094 0.126 0.000 1.259 200 V CA -0.605 61.451 62.300 -0.407 0.000 1.067 200 V CB 0.719 32.458 31.823 -0.141 0.000 1.123 200 V HN 2.252 nan 8.190 nan 0.000 0.463 201 G N 0.268 109.225 108.800 0.261 0.000 2.483 201 G HA2 0.262 4.222 3.960 0.001 0.000 0.521 201 G HA3 0.262 4.222 3.960 0.001 0.000 0.521 201 G C -0.929 174.139 174.900 0.281 0.000 1.278 201 G CA -0.068 45.189 45.100 0.261 0.000 0.965 201 G HN 1.622 nan 8.290 nan 0.000 0.504 202 E N -0.682 119.419 120.200 -0.164 0.000 2.339 202 E HA 0.676 5.027 4.350 0.001 0.000 0.262 202 E C -2.979 173.037 176.600 -0.974 0.000 0.934 202 E CA -2.137 54.071 56.400 -0.321 0.000 0.802 202 E CB 1.552 31.167 29.700 -0.141 0.000 1.275 202 E HN 0.261 nan 8.360 nan 0.000 0.427 203 P HA 0.020 nan 4.420 nan 0.000 0.260 203 P C 0.673 177.735 177.300 -0.396 0.000 1.172 203 P CA 2.146 64.940 63.100 -0.509 0.000 0.760 203 P CB 0.101 31.749 31.700 -0.086 0.000 0.773 204 G N 2.801 111.408 108.800 -0.323 0.000 2.176 204 G HA2 -0.285 3.676 3.960 0.001 0.000 0.253 204 G HA3 -0.285 3.676 3.960 0.001 0.000 0.253 204 G C 0.404 175.193 174.900 -0.184 0.000 0.979 204 G CA 0.217 45.216 45.100 -0.168 0.000 0.641 204 G HN 0.699 nan 8.290 nan 0.000 0.530 205 N N -0.632 117.868 118.700 -0.333 0.000 2.620 205 N HA 0.303 5.044 4.740 0.001 0.000 0.277 205 N C -0.592 174.804 175.510 -0.190 0.000 1.726 205 N CA -0.449 52.480 53.050 -0.201 0.000 0.840 205 N CB 0.128 38.526 38.487 -0.148 0.000 1.379 205 N HN 0.134 nan 8.380 nan 0.000 0.506 206 F N 1.393 121.372 119.950 0.048 0.000 2.410 206 F HA 0.314 4.842 4.527 0.001 0.000 0.348 206 F C 1.040 176.857 175.800 0.028 0.000 1.106 206 F CA -0.177 57.872 58.000 0.080 0.000 1.163 206 F CB 1.614 40.623 39.000 0.016 0.000 1.129 206 F HN 0.016 nan 8.300 nan 0.000 0.516 207 T N 1.037 115.759 114.554 0.280 0.000 2.916 207 T HA 0.363 4.713 4.350 0.001 0.000 0.298 207 T C -0.620 174.182 174.700 0.170 0.000 1.031 207 T CA -1.156 61.035 62.100 0.152 0.000 0.993 207 T CB 1.685 70.610 68.868 0.095 0.000 1.045 207 T HN 0.694 nan 8.240 nan 0.000 0.454 208 R N 2.433 123.005 120.500 0.120 0.000 2.522 208 R HA 0.291 4.632 4.340 0.001 0.000 0.284 208 R C 0.528 176.886 176.300 0.097 0.000 1.032 208 R CA -0.070 56.109 56.100 0.133 0.000 1.049 208 R CB 0.219 30.578 30.300 0.099 0.000 0.956 208 R HN 0.923 nan 8.270 nan 0.000 0.422 209 T N 2.016 116.624 114.554 0.089 0.000 2.868 209 T HA 0.283 4.634 4.350 0.001 0.000 0.292 209 T C -1.989 172.744 174.700 0.055 0.000 1.028 209 T CA -1.519 60.612 62.100 0.053 0.000 1.059 209 T CB 1.195 70.079 68.868 0.027 0.000 0.991 209 T HN 0.520 nan 8.240 nan 0.000 0.531 210 P HA 0.184 nan 4.420 nan 0.000 0.237 210 P C -0.766 176.564 177.300 0.050 0.000 1.788 210 P CA -0.176 62.948 63.100 0.040 0.000 1.061 210 P CB -0.396 31.321 31.700 0.028 0.000 1.967 211 N N 2.197 120.938 118.700 0.069 0.000 2.372 211 N HA 0.219 4.959 4.740 0.001 0.000 0.291 211 N C -0.807 174.761 175.510 0.096 0.000 1.024 211 N CA -0.582 52.528 53.050 0.100 0.000 0.873 211 N CB 1.509 40.075 38.487 0.132 0.000 1.206 211 N HN 0.121 nan 8.380 nan 0.000 0.486 212 R N 3.487 124.044 120.500 0.094 0.000 2.352 212 R HA 0.188 4.528 4.340 0.001 0.000 0.304 212 R C -1.553 174.780 176.300 0.054 0.000 1.104 212 R CA -0.442 55.686 56.100 0.048 0.000 0.991 212 R CB 0.113 30.414 30.300 0.003 0.000 1.140 212 R HN 0.630 nan 8.270 nan 0.000 0.540 213 H N 3.074 122.095 119.070 -0.082 0.000 3.017 213 H HA 0.230 4.786 4.556 0.001 0.000 0.340 213 H C -1.657 173.512 175.328 -0.265 0.000 1.014 213 H CA -0.515 55.376 56.048 -0.262 0.000 1.341 213 H CB 1.581 31.099 29.762 -0.405 0.000 1.739 213 H HN 0.802 nan 8.280 nan 0.000 0.506 214 D N 2.638 122.707 120.400 -0.551 0.000 2.626 214 D HA 0.263 4.904 4.640 0.001 0.000 0.278 214 D C -1.612 174.312 176.300 -0.627 0.000 1.211 214 D CA -0.578 53.232 54.000 -0.317 0.000 0.903 214 D CB 1.182 41.904 40.800 -0.130 0.000 1.408 214 D HN 0.315 nan 8.370 nan 0.000 0.454 215 Y N -0.524 119.704 120.300 -0.120 0.000 2.373 215 Y HA 0.665 5.216 4.550 0.001 0.000 0.327 215 Y C -0.074 175.799 175.900 -0.044 0.000 1.036 215 Y CA -1.130 56.920 58.100 -0.083 0.000 1.265 215 Y CB 1.971 40.403 38.460 -0.047 0.000 1.108 215 Y HN 0.736 nan 8.280 nan 0.000 0.471 216 A N 3.168 126.019 122.820 0.052 0.000 2.311 216 A HA 0.812 5.133 4.320 0.001 0.000 0.334 216 A C -1.076 176.586 177.584 0.129 0.000 1.139 216 A CA -0.678 51.390 52.037 0.051 0.000 0.830 216 A CB 0.881 19.876 19.000 -0.007 0.000 1.234 216 A HN 0.552 nan 8.150 nan 0.000 0.483 217 L N 1.413 122.756 121.223 0.199 0.000 2.349 217 L HA 0.297 4.638 4.340 0.001 0.000 0.275 217 L C 0.699 177.739 176.870 0.283 0.000 1.115 217 L CA 0.158 55.194 54.840 0.327 0.000 0.820 217 L CB 0.391 42.800 42.059 0.584 0.000 1.135 217 L HN 0.712 nan 8.230 nan 0.000 0.445 218 K N 3.383 123.886 120.400 0.172 0.000 2.295 218 K HA 0.228 4.549 4.320 0.001 0.000 0.270 218 K C -2.143 174.272 176.600 -0.308 0.000 1.011 218 K CA -1.510 54.776 56.287 -0.002 0.000 0.953 218 K CB 0.151 32.659 32.500 0.013 0.000 0.956 218 K HN 0.350 nan 8.250 nan 0.000 0.477 219 P HA -0.095 nan 4.420 nan 0.000 0.265 219 P C -0.586 176.319 177.300 -0.658 0.000 1.187 219 P CA 0.243 62.294 63.100 -1.748 0.000 0.766 219 P CB 0.204 31.151 31.700 -1.256 0.000 0.820 220 F N 2.563 122.253 119.950 -0.434 0.000 2.651 220 F HA 0.465 4.993 4.527 0.001 0.000 0.369 220 F C 1.535 177.312 175.800 -0.037 0.000 1.187 220 F CA -0.044 57.913 58.000 -0.072 0.000 1.335 220 F CB -1.367 37.688 39.000 0.092 0.000 1.707 220 F HN 0.433 nan 8.300 nan 0.000 0.637 221 G N 0.479 109.326 108.800 0.078 0.000 2.335 221 G HA2 0.018 3.978 3.960 0.001 0.000 0.592 221 G HA3 0.018 3.978 3.960 0.001 0.000 0.592 221 G C -0.932 173.970 174.900 0.004 0.000 1.442 221 G CA -1.484 43.657 45.100 0.067 0.000 0.976 221 G HN 0.229 nan 8.290 nan 0.000 0.652 222 R N 0.503 121.016 120.500 0.022 0.000 2.522 222 R HA 0.434 4.774 4.340 0.001 0.000 0.284 222 R C 1.226 177.537 176.300 0.018 0.000 1.032 222 R CA 0.762 56.866 56.100 0.006 0.000 1.049 222 R CB 0.427 30.736 30.300 0.016 0.000 0.956 222 R HN 0.794 nan 8.270 nan 0.000 0.422 223 T N -1.803 112.748 114.554 -0.005 0.000 2.923 223 T HA 0.159 4.509 4.350 0.001 0.000 0.281 223 T C 1.472 176.174 174.700 0.004 0.000 0.995 223 T CA -1.050 61.059 62.100 0.016 0.000 0.985 223 T CB 1.243 70.105 68.868 -0.010 0.000 1.114 223 T HN 0.188 nan 8.240 nan 0.000 0.548 224 V N 0.899 120.821 119.914 0.013 0.000 2.380 224 V HA -0.213 3.907 4.120 0.001 0.000 0.251 224 V C 2.718 178.787 176.094 -0.043 0.000 1.063 224 V CA 2.162 64.459 62.300 -0.006 0.000 1.055 224 V CB -1.086 30.737 31.823 -0.001 0.000 0.657 224 V HN 0.818 nan 8.190 nan 0.000 0.455 225 M N -0.087 119.464 119.600 -0.082 0.000 2.117 225 M HA -0.209 4.272 4.480 0.001 0.000 0.262 225 M C 2.010 178.269 176.300 -0.068 0.000 1.065 225 M CA 2.268 57.505 55.300 -0.105 0.000 1.114 225 M CB -0.747 31.739 32.600 -0.190 0.000 1.361 225 M HN 0.404 nan 8.290 nan 0.000 0.408 226 N N -0.079 118.588 118.700 -0.056 0.000 2.069 226 N HA -0.183 4.558 4.740 0.001 0.000 0.191 226 N C 1.639 177.143 175.510 -0.009 0.000 1.031 226 N CA 1.352 54.384 53.050 -0.030 0.000 0.852 226 N CB -0.064 38.410 38.487 -0.022 0.000 1.018 226 N HN 0.292 nan 8.380 nan 0.000 0.423 227 E N 0.866 121.065 120.200 -0.002 0.000 2.077 227 E HA -0.128 4.223 4.350 0.001 0.000 0.193 227 E C 2.197 178.822 176.600 0.042 0.000 0.989 227 E CA 0.678 57.089 56.400 0.020 0.000 0.800 227 E CB -0.440 29.273 29.700 0.022 0.000 0.746 227 E HN 0.442 nan 8.360 nan 0.000 0.452 228 L N 0.858 122.089 121.223 0.012 0.000 1.989 228 L HA -0.211 4.130 4.340 0.001 0.000 0.211 228 L C 2.764 179.688 176.870 0.090 0.000 1.071 228 L CA 1.598 56.456 54.840 0.031 0.000 0.749 228 L CB -0.509 41.477 42.059 -0.122 0.000 0.890 228 L HN 0.112 nan 8.230 nan 0.000 0.431 229 K N 0.145 120.556 120.400 0.019 0.000 2.032 229 K HA -0.218 4.103 4.320 0.001 0.000 0.209 229 K C 1.635 178.240 176.600 0.008 0.000 1.048 229 K CA 1.987 58.277 56.287 0.006 0.000 0.927 229 K CB -0.034 32.455 32.500 -0.017 0.000 0.712 229 K HN 0.213 nan 8.250 nan 0.000 0.441 230 D N 0.055 120.463 120.400 0.013 0.000 2.264 230 D HA -0.059 4.581 4.640 0.001 0.000 0.208 230 D C 1.102 177.409 176.300 0.011 0.000 0.966 230 D CA 0.828 54.833 54.000 0.008 0.000 0.864 230 D CB 0.103 40.909 40.800 0.010 0.000 0.933 230 D HN 0.077 nan 8.370 nan 0.000 0.499 231 S N 0.187 115.914 115.700 0.046 0.000 2.660 231 S HA -0.006 4.465 4.470 0.001 0.000 0.227 231 S C 0.067 174.594 174.600 -0.123 0.000 0.948 231 S CA -0.142 58.078 58.200 0.033 0.000 0.948 231 S CB 0.269 63.580 63.200 0.185 0.000 0.779 231 S HN 0.095 nan 8.310 nan 0.000 0.487 232 D N -0.020 120.317 120.400 -0.104 0.000 3.017 232 D HA -0.184 4.456 4.640 0.001 0.000 0.220 232 D C -0.808 175.324 176.300 -0.281 0.000 1.141 232 D CA 0.665 54.560 54.000 -0.175 0.000 0.848 232 D CB -1.706 38.978 40.800 -0.193 0.000 1.102 232 D HN 0.488 nan 8.370 nan 0.000 0.427 233 Y N 0.649 120.889 120.300 -0.099 0.000 2.354 233 Y HA 0.348 4.899 4.550 0.001 0.000 0.322 233 Y C 1.339 177.162 175.900 -0.127 0.000 1.253 233 Y CA -0.562 57.446 58.100 -0.154 0.000 1.272 233 Y CB 0.699 38.970 38.460 -0.315 0.000 1.255 233 Y HN -0.122 nan 8.280 nan 0.000 0.500 234 D N 1.604 122.056 120.400 0.087 0.000 2.351 234 D HA 0.239 4.879 4.640 0.001 0.000 0.251 234 D C -0.994 175.263 176.300 -0.072 0.000 1.137 234 D CA 0.223 54.229 54.000 0.009 0.000 0.879 234 D CB 1.634 42.472 40.800 0.063 0.000 1.181 234 D HN 0.131 nan 8.370 nan 0.000 0.448 235 V N 4.321 124.172 119.914 -0.104 0.000 2.398 235 V HA 0.284 4.404 4.120 0.001 0.000 0.282 235 V C 0.178 176.197 176.094 -0.124 0.000 1.014 235 V CA -0.654 61.579 62.300 -0.112 0.000 0.838 235 V CB 0.961 32.739 31.823 -0.074 0.000 1.018 235 V HN 0.358 nan 8.190 nan 0.000 0.432 236 I N 4.073 124.530 120.570 -0.189 0.000 2.312 236 I HA 0.692 4.862 4.170 0.001 0.000 0.290 236 I C 0.612 176.697 176.117 -0.054 0.000 1.008 236 I CA -0.298 60.897 61.300 -0.174 0.000 1.226 236 I CB 1.615 39.419 38.000 -0.326 0.000 1.371 236 I HN 0.616 nan 8.210 nan 0.000 0.468 237 A N 8.161 130.963 122.820 -0.031 0.000 2.276 237 A HA 0.808 5.129 4.320 0.001 0.000 0.316 237 A C -0.467 177.108 177.584 -0.016 0.000 1.229 237 A CA -0.415 51.616 52.037 -0.010 0.000 0.851 237 A CB 0.391 19.374 19.000 -0.029 0.000 1.165 237 A HN 0.699 nan 8.150 nan 0.000 0.513 238 I N 2.627 123.197 120.570 -0.000 0.000 2.406 238 I HA 0.597 4.767 4.170 0.001 0.000 0.290 238 I C 0.979 177.084 176.117 -0.019 0.000 0.999 238 I CA 0.226 61.531 61.300 0.009 0.000 1.124 238 I CB 1.595 39.631 38.000 0.061 0.000 1.289 238 I HN 1.098 nan 8.210 nan 0.000 0.441 239 G N 5.967 114.750 108.800 -0.029 0.000 2.514 239 G HA2 -0.236 3.724 3.960 0.001 0.000 0.265 239 G HA3 -0.236 3.724 3.960 0.001 0.000 0.265 239 G C 0.616 175.469 174.900 -0.078 0.000 1.150 239 G CA -0.288 44.784 45.100 -0.047 0.000 0.959 239 G HN 0.540 nan 8.290 nan 0.000 0.556 240 K N 0.663 121.000 120.400 -0.106 0.000 2.525 240 K HA 0.188 4.509 4.320 0.001 0.000 0.192 240 K C 2.558 179.043 176.600 -0.193 0.000 1.029 240 K CA 0.428 56.628 56.287 -0.144 0.000 1.029 240 K CB -0.186 32.217 32.500 -0.162 0.000 0.814 240 K HN 0.449 nan 8.250 nan 0.000 0.503 241 I N 0.778 121.229 120.570 -0.199 0.000 2.118 241 I HA -0.303 3.868 4.170 0.001 0.000 0.241 241 I C 2.411 178.505 176.117 -0.039 0.000 1.070 241 I CA 1.328 62.493 61.300 -0.225 0.000 1.327 241 I CB -1.276 36.514 38.000 -0.351 0.000 1.034 241 I HN 0.129 nan 8.210 nan 0.000 0.405 242 S N 0.458 116.136 115.700 -0.037 0.000 2.359 242 S HA -0.215 4.256 4.470 0.001 0.000 0.224 242 S C 1.679 176.276 174.600 -0.005 0.000 1.035 242 S CA 1.852 60.056 58.200 0.007 0.000 1.018 242 S CB -0.208 62.977 63.200 -0.024 0.000 0.876 242 S HN 0.378 nan 8.310 nan 0.000 0.448 243 D N 1.091 121.451 120.400 -0.067 0.000 2.123 243 D HA -0.071 4.569 4.640 0.001 0.000 0.196 243 D C 1.844 178.082 176.300 -0.105 0.000 0.992 243 D CA 1.139 55.084 54.000 -0.092 0.000 0.833 243 D CB -0.446 40.282 40.800 -0.120 0.000 0.954 243 D HN 0.460 nan 8.370 nan 0.000 0.455 244 I N -0.461 119.997 120.570 -0.186 0.000 2.208 244 I HA -0.280 3.891 4.170 0.001 0.000 0.245 244 I C 1.363 177.383 176.117 -0.163 0.000 1.097 244 I CA 1.153 62.262 61.300 -0.320 0.000 1.363 244 I CB -0.156 37.450 38.000 -0.656 0.000 1.051 244 I HN 0.049 nan 8.210 nan 0.000 0.413 245 Y N -0.266 120.085 120.300 0.084 0.000 2.493 245 Y HA 0.069 4.620 4.550 0.001 0.000 0.275 245 Y C 0.576 176.481 175.900 0.008 0.000 1.183 245 Y CA -0.208 57.949 58.100 0.094 0.000 1.258 245 Y CB -0.206 38.276 38.460 0.036 0.000 1.108 245 Y HN 0.115 nan 8.280 nan 0.000 0.521 246 D N 0.699 121.162 120.400 0.106 0.000 2.701 246 D HA -0.225 4.415 4.640 0.001 0.000 0.235 246 D C 1.388 177.705 176.300 0.027 0.000 1.155 246 D CA 1.421 55.444 54.000 0.039 0.000 0.649 246 D CB -1.085 39.738 40.800 0.038 0.000 1.050 246 D HN 0.680 nan 8.370 nan 0.000 0.425 247 G N -0.812 108.015 108.800 0.045 0.000 2.184 247 G HA2 -0.345 3.616 3.960 0.001 0.000 0.264 247 G HA3 -0.345 3.616 3.960 0.001 0.000 0.264 247 G C 0.025 174.933 174.900 0.014 0.000 0.975 247 G CA 0.336 45.447 45.100 0.017 0.000 0.642 247 G HN 0.475 nan 8.290 nan 0.000 0.536 248 E N 0.578 120.797 120.200 0.033 0.000 2.328 248 E HA 0.412 4.762 4.350 0.001 0.000 0.265 248 E C 1.350 177.927 176.600 -0.038 0.000 1.057 248 E CA 1.020 57.417 56.400 -0.004 0.000 0.916 248 E CB 0.358 30.050 29.700 -0.014 0.000 0.993 248 E HN 1.407 nan 8.360 nan 0.000 0.446 249 G N 2.306 111.082 108.800 -0.040 0.000 2.179 249 G HA2 -0.281 3.680 3.960 0.001 0.000 0.260 249 G HA3 -0.281 3.680 3.960 0.001 0.000 0.260 249 G C 0.334 175.203 174.900 -0.053 0.000 0.977 249 G CA 0.245 45.313 45.100 -0.053 0.000 0.641 249 G HN 0.399 nan 8.290 nan 0.000 0.533 250 V N 1.498 121.387 119.914 -0.041 0.000 2.498 250 V HA 0.539 4.659 4.120 0.001 0.000 0.279 250 V C 1.624 177.695 176.094 -0.038 0.000 1.048 250 V CA 0.773 63.050 62.300 -0.038 0.000 0.967 250 V CB 1.341 33.149 31.823 -0.024 0.000 0.988 250 V HN 0.666 nan 8.190 nan 0.000 0.473 251 T N 0.557 115.083 114.554 -0.047 0.000 3.015 251 T HA 0.223 4.573 4.350 0.001 0.000 0.250 251 T C 0.359 175.031 174.700 -0.047 0.000 1.057 251 T CA 0.181 62.254 62.100 -0.045 0.000 1.066 251 T CB 0.327 69.167 68.868 -0.046 0.000 0.959 251 T HN 0.650 nan 8.240 nan 0.000 0.488 252 E N 0.315 120.481 120.200 -0.057 0.000 2.321 252 E HA 0.505 4.855 4.350 0.001 0.000 0.281 252 E C -1.830 174.740 176.600 -0.051 0.000 0.910 252 E CA -0.581 55.787 56.400 -0.054 0.000 0.770 252 E CB 2.102 31.762 29.700 -0.066 0.000 1.225 252 E HN 0.080 nan 8.360 nan 0.000 0.417 253 S N 4.707 120.384 115.700 -0.039 0.000 2.478 253 S HA 0.561 5.032 4.470 0.001 0.000 0.312 253 S C -1.080 173.502 174.600 -0.030 0.000 1.094 253 S CA -0.642 57.537 58.200 -0.036 0.000 1.081 253 S CB 0.471 63.650 63.200 -0.035 0.000 1.007 253 S HN 0.493 nan 8.310 nan 0.000 0.475 254 L N 5.753 126.961 121.223 -0.026 0.000 2.324 254 L HA 0.531 4.871 4.340 0.001 0.000 0.274 254 L C 0.532 177.392 176.870 -0.018 0.000 1.012 254 L CA -0.666 54.164 54.840 -0.016 0.000 0.859 254 L CB 1.070 43.126 42.059 -0.006 0.000 1.224 254 L HN 0.510 nan 8.230 nan 0.000 0.429 255 R N 1.505 121.992 120.500 -0.022 0.000 2.643 255 R HA 0.402 4.742 4.340 0.001 0.000 0.270 255 R C 0.161 176.449 176.300 -0.020 0.000 1.061 255 R CA 0.001 56.085 56.100 -0.027 0.000 1.107 255 R CB 1.067 31.350 30.300 -0.029 0.000 0.999 255 R HN 0.622 nan 8.270 nan 0.000 0.460 256 T N -2.144 112.395 114.554 -0.025 0.000 2.906 256 T HA 0.331 4.681 4.350 0.001 0.000 0.295 256 T C 0.428 175.110 174.700 -0.029 0.000 1.075 256 T CA -1.085 61.003 62.100 -0.021 0.000 1.005 256 T CB 2.029 70.887 68.868 -0.016 0.000 1.136 256 T HN 0.708 nan 8.240 nan 0.000 0.498 257 K N -0.048 120.337 120.400 -0.026 0.000 2.360 257 K HA 0.416 4.736 4.320 0.001 0.000 0.196 257 K C 0.506 177.082 176.600 -0.041 0.000 1.049 257 K CA -0.164 56.104 56.287 -0.031 0.000 1.049 257 K CB 0.396 32.884 32.500 -0.021 0.000 0.881 257 K HN 0.732 nan 8.250 nan 0.000 0.542 258 S N -0.916 114.759 115.700 -0.042 0.000 2.611 258 S HA 0.232 4.703 4.470 0.001 0.000 0.268 258 S C -0.264 174.300 174.600 -0.061 0.000 1.156 258 S CA -0.943 57.224 58.200 -0.055 0.000 0.817 258 S CB 0.915 64.095 63.200 -0.034 0.000 1.122 258 S HN 0.142 nan 8.310 nan 0.000 0.466 259 N N -0.118 118.525 118.700 -0.095 0.000 2.104 259 N HA -0.120 4.620 4.740 0.001 0.000 0.190 259 N C 1.407 176.911 175.510 -0.010 0.000 1.024 259 N CA 1.531 54.520 53.050 -0.100 0.000 0.853 259 N CB -0.293 38.061 38.487 -0.222 0.000 1.008 259 N HN 0.451 nan 8.380 nan 0.000 0.424 260 M N 0.532 120.132 119.600 -0.000 0.000 2.175 260 M HA -0.101 4.379 4.480 0.001 0.000 0.264 260 M C 1.538 177.849 176.300 0.019 0.000 1.063 260 M CA 1.193 56.507 55.300 0.022 0.000 1.119 260 M CB -0.979 31.632 32.600 0.018 0.000 1.377 260 M HN 0.063 nan 8.290 nan 0.000 0.415 261 D N 0.118 120.523 120.400 0.007 0.000 2.144 261 D HA -0.087 4.554 4.640 0.001 0.000 0.199 261 D C 2.004 178.315 176.300 0.018 0.000 0.984 261 D CA 1.599 55.604 54.000 0.008 0.000 0.834 261 D CB -0.213 40.586 40.800 -0.003 0.000 0.955 261 D HN 0.353 nan 8.370 nan 0.000 0.465 262 G N 0.122 108.933 108.800 0.018 0.000 2.421 262 G HA2 -0.226 3.734 3.960 0.001 0.000 0.216 262 G HA3 -0.226 3.734 3.960 0.001 0.000 0.216 262 G C 1.535 176.476 174.900 0.069 0.000 1.171 262 G CA 0.853 45.975 45.100 0.038 0.000 0.775 262 G HN 0.185 nan 8.290 nan 0.000 0.543 263 M N 0.986 120.631 119.600 0.075 0.000 2.175 263 M HA 0.010 4.490 4.480 0.001 0.000 0.264 263 M C 1.975 178.305 176.300 0.049 0.000 1.063 263 M CA 0.853 56.202 55.300 0.080 0.000 1.119 263 M CB -0.990 31.659 32.600 0.082 0.000 1.377 263 M HN 0.095 nan 8.290 nan 0.000 0.415 264 D N 0.606 121.028 120.400 0.037 0.000 2.123 264 D HA -0.148 4.493 4.640 0.001 0.000 0.196 264 D C 2.023 178.347 176.300 0.040 0.000 0.992 264 D CA 1.279 55.297 54.000 0.029 0.000 0.833 264 D CB -0.107 40.706 40.800 0.022 0.000 0.954 264 D HN 0.154 nan 8.370 nan 0.000 0.455 265 K N 0.153 120.581 120.400 0.047 0.000 2.103 265 K HA -0.015 4.306 4.320 0.001 0.000 0.204 265 K C 1.854 178.505 176.600 0.086 0.000 1.052 265 K CA 0.093 56.414 56.287 0.056 0.000 0.945 265 K CB -0.521 32.006 32.500 0.046 0.000 0.722 265 K HN 0.042 nan 8.250 nan 0.000 0.443 266 L N 0.222 121.506 121.223 0.101 0.000 2.012 266 L HA -0.165 4.176 4.340 0.001 0.000 0.210 266 L C 1.767 178.699 176.870 0.104 0.000 1.073 266 L CA 1.604 56.528 54.840 0.140 0.000 0.748 266 L CB -0.462 41.680 42.059 0.138 0.000 0.891 266 L HN -0.039 nan 8.230 nan 0.000 0.431 267 V N -0.170 119.776 119.914 0.053 0.000 2.343 267 V HA -0.279 3.842 4.120 0.001 0.000 0.247 267 V C 2.285 178.419 176.094 0.067 0.000 1.051 267 V CA 1.823 64.140 62.300 0.028 0.000 1.036 267 V CB -0.877 30.951 31.823 0.008 0.000 0.654 267 V HN 0.454 nan 8.190 nan 0.000 0.451 268 D N 0.600 121.045 120.400 0.076 0.000 2.133 268 D HA -0.179 4.461 4.640 0.001 0.000 0.195 268 D C 2.401 178.785 176.300 0.140 0.000 0.997 268 D CA 2.230 56.282 54.000 0.087 0.000 0.840 268 D CB -0.439 40.401 40.800 0.066 0.000 0.947 268 D HN 0.650 nan 8.370 nan 0.000 0.452 269 T N -1.176 113.491 114.554 0.188 0.000 2.857 269 T HA -0.038 4.312 4.350 0.001 0.000 0.266 269 T C 2.364 177.394 174.700 0.550 0.000 1.048 269 T CA 0.405 62.693 62.100 0.313 0.000 1.139 269 T CB -0.581 68.458 68.868 0.285 0.000 0.874 269 T HN 0.091 nan 8.240 nan 0.000 0.455 270 L N 1.429 122.874 121.223 0.369 0.000 2.079 270 L HA -0.063 4.278 4.340 0.001 0.000 0.210 270 L C 2.439 179.433 176.870 0.207 0.000 1.081 270 L CA 1.236 56.201 54.840 0.207 0.000 0.752 270 L CB -0.637 41.360 42.059 -0.104 0.000 0.896 270 L HN 0.269 nan 8.230 nan 0.000 0.433 271 N N -0.698 118.103 118.700 0.168 0.000 2.515 271 N HA 0.042 4.783 4.740 0.001 0.000 0.185 271 N C 0.443 176.051 175.510 0.163 0.000 1.109 271 N CA 0.605 53.734 53.050 0.132 0.000 0.903 271 N CB 0.006 38.547 38.487 0.091 0.000 0.969 271 N HN 0.321 nan 8.380 nan 0.000 0.450 272 M N 0.139 119.889 119.600 0.251 0.000 2.288 272 M HA 0.104 4.585 4.480 0.001 0.000 0.334 272 M C -0.200 176.279 176.300 0.300 0.000 1.150 272 M CA -0.565 54.900 55.300 0.275 0.000 1.118 272 M CB 1.007 33.803 32.600 0.328 0.000 1.501 272 M HN -0.201 nan 8.290 nan 0.000 0.462 273 D N 2.958 123.487 120.400 0.215 0.000 2.313 273 D HA 0.468 5.109 4.640 0.001 0.000 0.239 273 D C -1.549 174.889 176.300 0.231 0.000 1.142 273 D CA 0.018 54.105 54.000 0.145 0.000 0.847 273 D CB 0.250 41.102 40.800 0.087 0.000 1.082 273 D HN 0.361 nan 8.370 nan 0.000 0.480 274 F N 0.331 120.323 119.950 0.069 0.000 2.711 274 F HA 0.626 5.154 4.527 0.001 0.000 0.313 274 F C -1.179 174.653 175.800 0.053 0.000 1.141 274 F CA -1.055 56.970 58.000 0.042 0.000 0.941 274 F CB 1.667 40.678 39.000 0.019 0.000 1.349 274 F HN 0.072 nan 8.300 nan 0.000 0.464 275 T N 0.936 115.602 114.554 0.187 0.000 2.879 275 T HA 0.735 5.085 4.350 0.001 0.000 0.290 275 T C -0.253 174.584 174.700 0.230 0.000 0.993 275 T CA 0.444 62.629 62.100 0.142 0.000 0.975 275 T CB 0.669 69.657 68.868 0.200 0.000 0.981 275 T HN 2.047 nan 8.240 nan 0.000 0.439 276 G N 3.302 112.080 108.800 -0.036 0.000 2.233 276 G HA2 0.228 4.189 3.960 0.001 0.000 0.162 276 G HA3 0.228 4.189 3.960 0.001 0.000 0.162 276 G C -1.934 172.886 174.900 -0.133 0.000 1.327 276 G CA -0.312 44.439 45.100 -0.582 0.000 1.187 276 G HN 0.993 nan 8.290 nan 0.000 0.479 277 L N 1.045 122.198 121.223 -0.116 0.000 2.341 277 L HA 0.851 5.192 4.340 0.001 0.000 0.278 277 L C 0.146 176.934 176.870 -0.137 0.000 1.005 277 L CA -0.296 54.505 54.840 -0.065 0.000 0.818 277 L CB 2.032 44.025 42.059 -0.109 0.000 1.259 277 L HN 0.925 nan 8.230 nan 0.000 0.418 278 S N 5.666 121.279 115.700 -0.146 0.000 2.456 278 S HA 0.558 5.028 4.470 0.001 0.000 0.316 278 S C -1.124 173.574 174.600 0.163 0.000 1.089 278 S CA -0.481 57.661 58.200 -0.097 0.000 1.101 278 S CB 0.188 63.353 63.200 -0.059 0.000 0.995 278 S HN 0.553 nan 8.310 nan 0.000 0.468 279 F N 6.416 126.379 119.950 0.022 0.000 2.496 279 F HA 0.552 5.080 4.527 0.001 0.000 0.341 279 F C -1.168 174.701 175.800 0.116 0.000 1.134 279 F CA -1.300 56.752 58.000 0.085 0.000 0.968 279 F CB 1.045 40.080 39.000 0.060 0.000 1.205 279 F HN 0.523 nan 8.300 nan 0.000 0.436 280 L N 6.258 127.789 121.223 0.514 0.000 2.329 280 L HA 0.492 4.833 4.340 0.001 0.000 0.279 280 L C -1.422 175.583 176.870 0.225 0.000 1.014 280 L CA -0.251 54.746 54.840 0.262 0.000 0.814 280 L CB 1.763 43.969 42.059 0.245 0.000 1.257 280 L HN 0.646 nan 8.230 nan 0.000 0.424 281 N N 3.985 122.735 118.700 0.083 0.000 2.417 281 N HA 0.494 5.234 4.740 0.001 0.000 0.274 281 N C -1.531 174.013 175.510 0.057 0.000 0.987 281 N CA -0.444 52.659 53.050 0.089 0.000 0.912 281 N CB 0.965 39.452 38.487 -0.001 0.000 1.177 281 N HN 0.717 nan 8.380 nan 0.000 0.490 282 L N 4.392 125.664 121.223 0.083 0.000 2.270 282 L HA 0.311 4.652 4.340 0.001 0.000 0.286 282 L C 0.939 177.796 176.870 -0.021 0.000 1.059 282 L CA -0.405 54.441 54.840 0.009 0.000 0.839 282 L CB 1.261 43.351 42.059 0.051 0.000 1.221 282 L HN 0.506 nan 8.230 nan 0.000 0.431 283 V N 2.099 121.961 119.914 -0.087 0.000 3.052 283 V HA -0.115 4.006 4.120 0.001 0.000 0.254 283 V C 1.573 177.581 176.094 -0.143 0.000 1.100 283 V CA 1.306 63.565 62.300 -0.069 0.000 1.112 283 V CB 0.144 31.929 31.823 -0.064 0.000 0.738 283 V HN 0.764 nan 8.190 nan 0.000 0.469 284 D N 0.508 120.737 120.400 -0.285 0.000 2.133 284 D HA -0.204 4.436 4.640 0.001 0.000 0.195 284 D C 1.909 178.022 176.300 -0.311 0.000 0.997 284 D CA 1.598 55.393 54.000 -0.342 0.000 0.840 284 D CB -0.360 40.237 40.800 -0.338 0.000 0.947 284 D HN 0.513 nan 8.370 nan 0.000 0.452 285 F N 0.935 120.808 119.950 -0.128 0.000 2.091 285 F HA -0.174 4.353 4.527 0.001 0.000 0.299 285 F C 2.312 177.839 175.800 -0.455 0.000 1.103 285 F CA 1.338 59.093 58.000 -0.408 0.000 1.228 285 F CB -0.953 37.871 39.000 -0.294 0.000 0.984 285 F HN -0.022 nan 8.300 nan 0.000 0.477 286 D N -0.464 119.928 120.400 -0.014 0.000 2.106 286 D HA -0.049 4.591 4.640 0.001 0.000 0.203 286 D C 2.204 178.543 176.300 0.066 0.000 0.977 286 D CA 1.291 55.307 54.000 0.027 0.000 0.844 286 D CB -0.268 40.601 40.800 0.115 0.000 1.002 286 D HN 0.097 nan 8.370 nan 0.000 0.461 287 A N -0.223 122.601 122.820 0.007 0.000 1.930 287 A HA 0.009 4.330 4.320 0.001 0.000 0.217 287 A C 2.223 179.717 177.584 -0.149 0.000 1.175 287 A CA 0.950 52.983 52.037 -0.007 0.000 0.627 287 A CB -0.502 18.457 19.000 -0.068 0.000 0.815 287 A HN 0.367 nan 8.150 nan 0.000 0.443 288 L N -3.193 117.781 121.223 -0.415 0.000 2.408 288 L HA 0.203 4.544 4.340 0.001 0.000 0.215 288 L C 1.793 178.175 176.870 -0.813 0.000 1.081 288 L CA 0.491 54.869 54.840 -0.770 0.000 0.840 288 L CB 0.028 41.295 42.059 -1.320 0.000 1.002 288 L HN 0.446 nan 8.230 nan 0.000 0.468 289 F N -1.592 118.295 119.950 -0.105 0.000 2.640 289 F HA 0.286 4.814 4.527 0.001 0.000 0.285 289 F C 2.338 178.163 175.800 0.041 0.000 1.031 289 F CA 0.322 58.276 58.000 -0.077 0.000 1.240 289 F CB -0.617 38.265 39.000 -0.197 0.000 1.011 289 F HN -0.135 nan 8.300 nan 0.000 0.656 290 G N 0.485 109.356 108.800 0.119 0.000 2.484 290 G HA2 -0.189 3.771 3.960 0.001 0.000 0.215 290 G HA3 -0.189 3.771 3.960 0.001 0.000 0.215 290 G C 1.409 176.371 174.900 0.104 0.000 1.219 290 G CA 0.951 46.174 45.100 0.205 0.000 0.791 290 G HN 0.295 nan 8.290 nan 0.000 0.550 291 H N 0.525 119.684 119.070 0.147 0.000 2.423 291 H HA 0.063 4.619 4.556 0.001 0.000 0.297 291 H C 2.568 177.948 175.328 0.086 0.000 1.075 291 H CA 0.946 57.062 56.048 0.115 0.000 1.342 291 H CB 0.112 29.920 29.762 0.077 0.000 1.395 291 H HN 0.288 nan 8.280 nan 0.000 0.530 292 R N 0.602 121.209 120.500 0.178 0.000 2.313 292 R HA 0.024 4.364 4.340 0.001 0.000 0.199 292 R C 0.120 176.499 176.300 0.132 0.000 0.958 292 R CA -0.170 56.002 56.100 0.122 0.000 1.047 292 R CB 0.367 30.709 30.300 0.069 0.000 0.955 292 R HN 0.024 nan 8.270 nan 0.000 0.481 293 R N 1.663 122.258 120.500 0.159 0.000 3.188 293 R HA -0.169 4.171 4.340 0.001 0.000 0.247 293 R C -0.929 175.446 176.300 0.125 0.000 0.918 293 R CA 0.664 56.849 56.100 0.143 0.000 0.629 293 R CB -2.054 28.310 30.300 0.107 0.000 1.087 293 R HN 0.280 nan 8.270 nan 0.000 0.462 294 D N 0.392 120.905 120.400 0.188 0.000 2.460 294 D HA 0.273 4.913 4.640 0.001 0.000 0.268 294 D C -1.219 175.161 176.300 0.134 0.000 1.153 294 D CA -2.289 51.813 54.000 0.170 0.000 0.929 294 D CB 1.046 42.024 40.800 0.295 0.000 1.015 294 D HN 0.036 nan 8.370 nan 0.000 0.502 295 P HA -0.186 nan 4.420 nan 0.000 0.217 295 P C 1.329 178.524 177.300 -0.175 0.000 1.150 295 P CA 0.892 63.874 63.100 -0.196 0.000 0.832 295 P CB 0.597 31.975 31.700 -0.537 0.000 0.787 296 Q N 0.741 120.419 119.800 -0.203 0.000 2.020 296 Q HA -0.075 4.265 4.340 0.001 0.000 0.202 296 Q C 2.413 178.402 176.000 -0.018 0.000 0.982 296 Q CA 2.434 58.288 55.803 0.084 0.000 0.838 296 Q CB -1.601 27.261 28.738 0.207 0.000 0.899 296 Q HN 0.187 nan 8.270 nan 0.000 0.423 297 G N -0.815 107.933 108.800 -0.087 0.000 2.442 297 G HA2 -0.296 3.664 3.960 0.001 0.000 0.219 297 G HA3 -0.296 3.664 3.960 0.001 0.000 0.219 297 G C 1.237 175.487 174.900 -1.083 0.000 1.141 297 G CA 0.928 45.753 45.100 -0.458 0.000 0.763 297 G HN 0.428 nan 8.290 nan 0.000 0.554 298 Y N 2.001 121.886 120.300 -0.692 0.000 2.145 298 Y HA -0.033 4.517 4.550 0.001 0.000 0.286 298 Y C 2.841 178.635 175.900 -0.177 0.000 1.145 298 Y CA 1.034 58.919 58.100 -0.359 0.000 1.148 298 Y CB -0.755 37.707 38.460 0.004 0.000 0.981 298 Y HN 0.136 nan 8.280 nan 0.000 0.507 299 G N -0.570 108.284 108.800 0.090 0.000 2.446 299 G HA2 -0.264 3.697 3.960 0.001 0.000 0.217 299 G HA3 -0.264 3.697 3.960 0.001 0.000 0.217 299 G C 1.566 176.494 174.900 0.046 0.000 1.168 299 G CA 1.010 46.151 45.100 0.068 0.000 0.771 299 G HN 0.472 nan 8.290 nan 0.000 0.551 300 E N 0.448 120.632 120.200 -0.027 0.000 2.110 300 E HA -0.016 4.335 4.350 0.001 0.000 0.193 300 E C 2.901 179.496 176.600 -0.008 0.000 0.988 300 E CA 0.748 57.130 56.400 -0.029 0.000 0.804 300 E CB -0.171 29.491 29.700 -0.062 0.000 0.745 300 E HN 0.417 nan 8.360 nan 0.000 0.458 301 A N 0.976 123.747 122.820 -0.081 0.000 1.902 301 A HA -0.151 4.169 4.320 0.001 0.000 0.217 301 A C 2.158 179.975 177.584 0.388 0.000 1.181 301 A CA 0.993 53.070 52.037 0.067 0.000 0.623 301 A CB -0.563 18.398 19.000 -0.065 0.000 0.818 301 A HN 0.144 nan 8.150 nan 0.000 0.443 302 L N -0.866 120.615 121.223 0.430 0.000 2.083 302 L HA -0.245 4.096 4.340 0.001 0.000 0.209 302 L C 2.877 179.929 176.870 0.303 0.000 1.083 302 L CA 1.512 56.592 54.840 0.400 0.000 0.752 302 L CB -0.452 41.711 42.059 0.174 0.000 0.899 302 L HN 0.501 nan 8.230 nan 0.000 0.433 303 Q N -0.669 119.235 119.800 0.173 0.000 2.172 303 Q HA -0.223 4.118 4.340 0.001 0.000 0.200 303 Q C 2.035 178.086 176.000 0.085 0.000 0.964 303 Q CA 1.171 57.032 55.803 0.097 0.000 0.855 303 Q CB -0.007 28.763 28.738 0.053 0.000 0.918 303 Q HN 0.474 nan 8.270 nan 0.000 0.444 304 E N 0.084 120.353 120.200 0.116 0.000 2.106 304 E HA -0.207 4.144 4.350 0.001 0.000 0.192 304 E C 1.775 178.446 176.600 0.118 0.000 0.984 304 E CA 0.740 57.194 56.400 0.089 0.000 0.806 304 E CB -0.017 29.731 29.700 0.080 0.000 0.750 304 E HN 0.386 nan 8.360 nan 0.000 0.458 305 Y N 1.718 122.082 120.300 0.107 0.000 2.145 305 Y HA -0.230 4.320 4.550 0.001 0.000 0.286 305 Y C 1.971 177.906 175.900 0.058 0.000 1.145 305 Y CA 2.118 60.294 58.100 0.126 0.000 1.148 305 Y CB -0.481 38.171 38.460 0.320 0.000 0.981 305 Y HN 0.028 nan 8.280 nan 0.000 0.507 306 D N 0.271 120.520 120.400 -0.251 0.000 2.182 306 D HA -0.208 4.432 4.640 0.001 0.000 0.201 306 D C 2.027 178.143 176.300 -0.307 0.000 0.986 306 D CA 1.346 55.111 54.000 -0.392 0.000 0.847 306 D CB -0.078 40.655 40.800 -0.113 0.000 0.942 306 D HN 0.536 nan 8.370 nan 0.000 0.467 307 A N 0.601 123.316 122.820 -0.174 0.000 2.121 307 A HA -0.087 4.234 4.320 0.001 0.000 0.218 307 A C 2.044 179.528 177.584 -0.167 0.000 1.154 307 A CA 0.583 52.541 52.037 -0.132 0.000 0.679 307 A CB -0.159 18.803 19.000 -0.064 0.000 0.795 307 A HN 0.092 nan 8.150 nan 0.000 0.458 308 R N -0.509 119.862 120.500 -0.215 0.000 2.276 308 R HA 0.198 4.539 4.340 0.001 0.000 0.196 308 R C 1.623 177.735 176.300 -0.313 0.000 0.961 308 R CA 0.287 56.266 56.100 -0.201 0.000 1.024 308 R CB -0.665 29.560 30.300 -0.125 0.000 0.940 308 R HN 0.558 nan 8.270 nan 0.000 0.480 309 L N 0.828 121.762 121.223 -0.482 0.000 2.141 309 L HA -0.079 4.262 4.340 0.001 0.000 0.209 309 L C -0.681 175.610 176.870 -0.965 0.000 1.094 309 L CA 1.189 55.561 54.840 -0.780 0.000 0.763 309 L CB -1.338 40.174 42.059 -0.912 0.000 0.908 309 L HN 0.049 nan 8.230 nan 0.000 0.437 310 P HA -0.226 nan 4.420 nan 0.000 0.216 310 P C 1.398 178.602 177.300 -0.160 0.000 1.150 310 P CA 1.356 64.305 63.100 -0.251 0.000 0.837 310 P CB 0.077 31.720 31.700 -0.096 0.000 0.786 311 E N -0.343 119.755 120.200 -0.171 0.000 2.077 311 E HA -0.149 4.202 4.350 0.001 0.000 0.193 311 E C 1.761 178.302 176.600 -0.099 0.000 0.989 311 E CA 1.152 57.492 56.400 -0.100 0.000 0.800 311 E CB -0.315 29.332 29.700 -0.088 0.000 0.746 311 E HN -0.043 nan 8.360 nan 0.000 0.452 312 V N 0.716 120.516 119.914 -0.189 0.000 2.295 312 V HA -0.237 3.883 4.120 0.001 0.000 0.246 312 V C 2.121 178.227 176.094 0.020 0.000 1.049 312 V CA 1.637 63.848 62.300 -0.148 0.000 1.024 312 V CB -0.667 31.031 31.823 -0.209 0.000 0.648 312 V HN 0.287 nan 8.190 nan 0.000 0.447 313 F N 1.093 121.053 119.950 0.018 0.000 2.161 313 F HA -0.149 4.378 4.527 0.001 0.000 0.300 313 F C 2.464 178.301 175.800 0.061 0.000 1.089 313 F CA 0.993 59.048 58.000 0.093 0.000 1.282 313 F CB -1.558 37.492 39.000 0.083 0.000 1.010 313 F HN 0.146 nan 8.300 nan 0.000 0.485 314 A N -0.357 122.583 122.820 0.200 0.000 2.015 314 A HA -0.122 4.198 4.320 0.001 0.000 0.219 314 A C 2.228 179.853 177.584 0.068 0.000 1.163 314 A CA 1.157 53.262 52.037 0.114 0.000 0.646 314 A CB -0.366 18.674 19.000 0.067 0.000 0.806 314 A HN 0.153 nan 8.150 nan 0.000 0.448 315 K N -0.859 119.564 120.400 0.039 0.000 2.314 315 K HA 0.151 4.471 4.320 0.001 0.000 0.198 315 K C -0.174 176.420 176.600 -0.011 0.000 1.045 315 K CA -0.143 56.144 56.287 0.001 0.000 0.988 315 K CB -0.304 32.171 32.500 -0.041 0.000 0.783 315 K HN 0.316 nan 8.250 nan 0.000 0.484 316 L N 2.745 123.971 121.223 0.004 0.000 2.513 316 L HA -0.037 4.304 4.340 0.001 0.000 0.272 316 L C 0.574 177.449 176.870 0.008 0.000 1.187 316 L CA 0.896 55.730 54.840 -0.011 0.000 0.895 316 L CB 0.020 42.083 42.059 0.006 0.000 1.147 316 L HN -0.034 nan 8.230 nan 0.000 0.483 317 K N 3.514 123.928 120.400 0.024 0.000 2.132 317 K HA 0.228 4.548 4.320 0.001 0.000 0.241 317 K C 0.869 177.483 176.600 0.024 0.000 1.000 317 K CA -0.886 55.418 56.287 0.029 0.000 0.911 317 K CB 0.992 33.517 32.500 0.041 0.000 1.093 317 K HN 0.415 nan 8.250 nan 0.000 0.460 318 E N 1.409 121.624 120.200 0.024 0.000 2.160 318 E HA -0.193 4.157 4.350 0.001 0.000 0.195 318 E C 0.765 177.408 176.600 0.072 0.000 0.991 318 E CA 1.480 57.896 56.400 0.027 0.000 0.810 318 E CB -0.079 29.631 29.700 0.016 0.000 0.742 318 E HN 0.587 nan 8.360 nan 0.000 0.466 319 D N 0.608 121.058 120.400 0.083 0.000 2.358 319 D HA 0.034 4.675 4.640 0.001 0.000 0.224 319 D C -0.313 176.133 176.300 0.244 0.000 1.123 319 D CA -0.164 53.919 54.000 0.139 0.000 0.833 319 D CB -0.126 40.703 40.800 0.047 0.000 0.946 319 D HN -0.168 nan 8.370 nan 0.000 0.505 320 D N 0.667 121.179 120.400 0.188 0.000 2.193 320 D HA 0.400 5.041 4.640 0.001 0.000 0.249 320 D C -0.538 175.732 176.300 -0.050 0.000 1.034 320 D CA -0.566 53.529 54.000 0.158 0.000 0.902 320 D CB 2.188 43.116 40.800 0.214 0.000 1.182 320 D HN 0.059 nan 8.370 nan 0.000 0.436 321 L N 2.356 123.451 121.223 -0.213 0.000 2.356 321 L HA 0.445 4.786 4.340 0.001 0.000 0.277 321 L C -1.655 175.198 176.870 -0.028 0.000 0.996 321 L CA -0.856 53.719 54.840 -0.442 0.000 0.822 321 L CB 1.611 43.041 42.059 -1.049 0.000 1.256 321 L HN 0.210 nan 8.230 nan 0.000 0.413 322 L N 6.032 127.278 121.223 0.038 0.000 2.282 322 L HA 0.615 4.956 4.340 0.001 0.000 0.288 322 L C -1.446 175.527 176.870 0.171 0.000 1.033 322 L CA -0.029 54.930 54.840 0.198 0.000 0.807 322 L CB 1.069 43.294 42.059 0.276 0.000 1.209 322 L HN 0.592 nan 8.230 nan 0.000 0.423 323 L N 6.771 128.097 121.223 0.172 0.000 2.333 323 L HA 0.562 4.903 4.340 0.001 0.000 0.280 323 L C -0.768 176.194 176.870 0.153 0.000 1.004 323 L CA -0.423 54.505 54.840 0.146 0.000 0.820 323 L CB 1.788 43.911 42.059 0.107 0.000 1.247 323 L HN 0.555 nan 8.230 nan 0.000 0.416 324 I N 2.406 123.060 120.570 0.140 0.000 2.436 324 I HA 0.550 4.720 4.170 0.001 0.000 0.289 324 I C 0.019 176.164 176.117 0.047 0.000 1.010 324 I CA 0.026 61.402 61.300 0.126 0.000 1.098 324 I CB 2.238 40.347 38.000 0.181 0.000 1.266 324 I HN 0.582 nan 8.210 nan 0.000 0.434 325 T N 3.828 118.383 114.554 0.001 0.000 2.618 325 T HA 0.900 5.250 4.350 0.001 0.000 0.293 325 T C -1.642 172.973 174.700 -0.142 0.000 1.093 325 T CA -0.346 61.700 62.100 -0.089 0.000 1.061 325 T CB 1.791 70.580 68.868 -0.132 0.000 1.498 325 T HN 0.667 nan 8.240 nan 0.000 0.494 326 A N 0.205 122.877 122.820 -0.246 0.000 2.569 326 A HA 0.688 5.008 4.320 0.001 0.000 0.290 326 A C -0.191 177.144 177.584 -0.414 0.000 1.136 326 A CA 0.004 51.870 52.037 -0.284 0.000 0.710 326 A CB 1.263 20.103 19.000 -0.267 0.000 1.303 326 A HN 0.837 nan 8.150 nan 0.000 0.413 327 D N -1.221 118.953 120.400 -0.377 0.000 2.392 327 D HA 0.235 4.875 4.640 0.001 0.000 0.206 327 D C 0.332 176.695 176.300 0.106 0.000 1.046 327 D CA 1.327 55.194 54.000 -0.222 0.000 0.865 327 D CB -0.069 40.633 40.800 -0.163 0.000 0.969 327 D HN 0.856 nan 8.370 nan 0.000 0.509 328 H N -3.353 115.702 119.070 -0.024 0.000 2.831 328 H HA 0.523 5.079 4.556 0.001 0.000 0.263 328 H C -0.454 174.816 175.328 -0.096 0.000 1.457 328 H CA -0.970 55.071 56.048 -0.012 0.000 1.130 328 H CB 0.595 30.318 29.762 -0.065 0.000 1.789 328 H HN 0.028 nan 8.280 nan 0.000 0.511 329 G N -0.888 107.952 108.800 0.067 0.000 2.491 329 G HA2 0.437 4.398 3.960 0.001 0.000 0.327 329 G HA3 0.437 4.398 3.960 0.001 0.000 0.327 329 G C -0.805 174.151 174.900 0.093 0.000 1.189 329 G CA -0.632 44.465 45.100 -0.004 0.000 0.956 329 G HN 0.750 nan 8.290 nan 0.000 0.491 330 N N 0.102 118.823 118.700 0.036 0.000 2.732 330 N HA 0.056 4.797 4.740 0.001 0.000 0.230 330 N C -1.280 174.291 175.510 0.102 0.000 1.487 330 N CA -0.571 52.516 53.050 0.062 0.000 0.765 330 N CB 0.784 39.283 38.487 0.021 0.000 1.384 330 N HN 0.416 nan 8.380 nan 0.000 0.530 331 D N 1.759 122.185 120.400 0.044 0.000 2.451 331 D HA 0.044 4.685 4.640 0.001 0.000 0.254 331 D C -1.389 174.997 176.300 0.142 0.000 1.204 331 D CA -1.224 52.821 54.000 0.074 0.000 0.896 331 D CB 1.247 42.113 40.800 0.111 0.000 1.136 331 D HN 0.324 nan 8.370 nan 0.000 0.499 332 P HA -0.021 nan 4.420 nan 0.000 0.242 332 P C 1.140 178.497 177.300 0.095 0.000 1.197 332 P CA 0.515 63.712 63.100 0.162 0.000 0.765 332 P CB -0.224 31.609 31.700 0.221 0.000 0.936 333 I N -5.555 115.068 120.570 0.087 0.000 4.139 333 I HA 0.335 4.505 4.170 0.001 0.000 0.335 333 I C 0.796 176.947 176.117 0.057 0.000 1.327 333 I CA -0.537 60.780 61.300 0.028 0.000 1.112 333 I CB -0.660 37.296 38.000 -0.072 0.000 1.058 333 I HN -0.275 nan 8.210 nan 0.000 0.396 334 H N 3.628 122.717 119.070 0.032 0.000 2.871 334 H HA 0.313 4.869 4.556 0.001 0.000 0.355 334 H C -2.256 173.095 175.328 0.039 0.000 1.092 334 H CA -0.685 55.389 56.048 0.043 0.000 1.420 334 H CB 0.494 30.299 29.762 0.073 0.000 1.400 334 H HN 0.058 nan 8.280 nan 0.000 0.604 335 P HA 0.124 nan 4.420 nan 0.000 0.270 335 P C 0.140 177.444 177.300 0.008 0.000 1.223 335 P CA 1.015 64.018 63.100 -0.161 0.000 0.785 335 P CB 0.475 32.026 31.700 -0.247 0.000 0.923 336 G N 1.220 110.040 108.800 0.034 0.000 2.641 336 G HA2 -0.220 3.740 3.960 0.001 0.000 0.254 336 G HA3 -0.220 3.740 3.960 0.001 0.000 0.254 336 G C 0.712 175.687 174.900 0.125 0.000 1.315 336 G CA 0.442 45.587 45.100 0.075 0.000 0.907 336 G HN 0.680 nan 8.290 nan 0.000 0.572 337 T N -2.846 111.791 114.554 0.138 0.000 3.003 337 T HA 0.349 4.699 4.350 0.001 0.000 0.261 337 T C 0.607 175.473 174.700 0.277 0.000 1.003 337 T CA 1.068 63.286 62.100 0.197 0.000 0.917 337 T CB 0.434 69.394 68.868 0.154 0.000 1.084 337 T HN 0.689 nan 8.240 nan 0.000 0.522 338 D N 1.696 122.208 120.400 0.188 0.000 2.361 338 D HA 0.111 4.751 4.640 0.001 0.000 0.239 338 D C 0.081 176.474 176.300 0.155 0.000 1.200 338 D CA -0.170 53.914 54.000 0.140 0.000 0.915 338 D CB 0.446 41.287 40.800 0.069 0.000 1.170 338 D HN 0.465 nan 8.370 nan 0.000 0.444 339 H N -0.665 118.418 119.070 0.022 0.000 2.771 339 H HA 0.253 4.810 4.556 0.001 0.000 0.364 339 H C 0.203 175.475 175.328 -0.095 0.000 1.133 339 H CA -0.221 55.785 56.048 -0.070 0.000 1.423 339 H CB 0.594 30.229 29.762 -0.211 0.000 1.425 339 H HN 0.277 nan 8.280 nan 0.000 0.606 340 T N 0.057 114.621 114.554 0.016 0.000 2.859 340 T HA 0.302 4.652 4.350 0.001 0.000 0.281 340 T C 0.088 174.724 174.700 -0.107 0.000 1.005 340 T CA -1.256 60.763 62.100 -0.136 0.000 1.025 340 T CB 1.812 70.513 68.868 -0.279 0.000 0.977 340 T HN 0.427 nan 8.240 nan 0.000 0.458 341 R N 1.823 122.215 120.500 -0.179 0.000 2.272 341 R HA 0.343 4.683 4.340 0.001 0.000 0.334 341 R C -0.394 175.791 176.300 -0.192 0.000 1.117 341 R CA 0.164 56.087 56.100 -0.296 0.000 0.966 341 R CB -0.433 29.537 30.300 -0.552 0.000 1.049 341 R HN 0.797 nan 8.270 nan 0.000 0.477 342 E N 3.028 123.150 120.200 -0.130 0.000 2.369 342 E HA 0.190 4.541 4.350 0.001 0.000 0.270 342 E C -0.953 175.629 176.600 -0.030 0.000 0.909 342 E CA -1.139 55.214 56.400 -0.078 0.000 0.775 342 E CB 1.262 30.947 29.700 -0.026 0.000 1.270 342 E HN 0.361 nan 8.360 nan 0.000 0.445 343 Y N 0.470 120.784 120.300 0.023 0.000 2.683 343 Y HA 0.083 4.634 4.550 0.001 0.000 0.340 343 Y C 0.596 176.508 175.900 0.020 0.000 1.245 343 Y CA -0.128 58.005 58.100 0.055 0.000 1.485 343 Y CB 0.398 38.870 38.460 0.022 0.000 1.328 343 Y HN 0.178 nan 8.280 nan 0.000 0.603 344 V N 1.731 121.761 119.914 0.194 0.000 2.628 344 V HA 0.685 4.806 4.120 0.001 0.000 0.306 344 V C -2.687 173.388 176.094 -0.032 0.000 1.045 344 V CA -2.938 59.351 62.300 -0.019 0.000 0.905 344 V CB 1.672 33.348 31.823 -0.245 0.000 0.997 344 V HN 0.551 nan 8.190 nan 0.000 0.436 345 P HA 0.435 nan 4.420 nan 0.000 0.274 345 P C -1.143 176.118 177.300 -0.066 0.000 1.237 345 P CA -0.321 62.745 63.100 -0.056 0.000 0.793 345 P CB 1.570 33.236 31.700 -0.058 0.000 0.977 346 L N 2.223 123.419 121.223 -0.045 0.000 2.439 346 L HA 0.489 4.829 4.340 0.001 0.000 0.270 346 L C -1.560 175.305 176.870 -0.009 0.000 0.972 346 L CA -0.484 54.324 54.840 -0.053 0.000 0.836 346 L CB 1.189 43.175 42.059 -0.123 0.000 1.255 346 L HN 0.196 nan 8.230 nan 0.000 0.404 347 L N 5.085 126.329 121.223 0.036 0.000 2.356 347 L HA 0.908 5.249 4.340 0.001 0.000 0.277 347 L C -0.394 176.552 176.870 0.127 0.000 0.996 347 L CA -0.679 54.218 54.840 0.095 0.000 0.822 347 L CB 2.018 44.144 42.059 0.112 0.000 1.256 347 L HN 0.777 nan 8.230 nan 0.000 0.413 348 A N 3.262 126.178 122.820 0.161 0.000 2.310 348 A HA 0.655 4.975 4.320 0.001 0.000 0.304 348 A C -1.769 175.988 177.584 0.287 0.000 1.231 348 A CA -0.354 51.800 52.037 0.194 0.000 0.799 348 A CB 0.744 19.846 19.000 0.171 0.000 1.162 348 A HN 0.573 nan 8.150 nan 0.000 0.486 349 Y N 2.099 122.449 120.300 0.083 0.000 2.406 349 Y HA 0.679 5.230 4.550 0.001 0.000 0.340 349 Y C -0.468 175.448 175.900 0.027 0.000 0.975 349 Y CA -0.879 57.256 58.100 0.059 0.000 1.056 349 Y CB 2.048 40.509 38.460 0.002 0.000 1.210 349 Y HN 0.617 nan 8.280 nan 0.000 0.448 350 S N 6.789 122.190 115.700 -0.499 0.000 2.538 350 S HA 0.486 4.957 4.470 0.001 0.000 0.288 350 S C -2.372 171.813 174.600 -0.692 0.000 1.108 350 S CA -1.904 55.960 58.200 -0.560 0.000 0.971 350 S CB 1.803 64.957 63.200 -0.076 0.000 1.041 350 S HN 0.545 nan 8.310 nan 0.000 0.483 351 P HA -0.080 nan 4.420 nan 0.000 0.223 351 P C 1.179 178.446 177.300 -0.055 0.000 1.144 351 P CA 0.956 63.915 63.100 -0.235 0.000 0.783 351 P CB -0.073 31.558 31.700 -0.116 0.000 0.771 352 S N -2.116 113.566 115.700 -0.030 0.000 2.555 352 S HA 0.006 4.477 4.470 0.001 0.000 0.230 352 S C 1.072 175.712 174.600 0.065 0.000 0.978 352 S CA 0.347 58.567 58.200 0.033 0.000 0.934 352 S CB -1.000 62.233 63.200 0.056 0.000 0.766 352 S HN 0.105 nan 8.310 nan 0.000 0.533 353 M N 2.342 121.996 119.600 0.089 0.000 3.237 353 M HA 0.269 4.749 4.480 0.001 0.000 0.266 353 M C 0.779 177.140 176.300 0.101 0.000 1.456 353 M CA -0.375 55.010 55.300 0.141 0.000 1.593 353 M CB 0.347 33.081 32.600 0.223 0.000 1.129 353 M HN -0.009 nan 8.290 nan 0.000 0.547 354 K N 0.910 121.352 120.400 0.069 0.000 2.147 354 K HA -0.082 4.239 4.320 0.001 0.000 0.205 354 K C 0.855 177.474 176.600 0.031 0.000 1.049 354 K CA 1.167 57.481 56.287 0.046 0.000 0.936 354 K CB 0.172 32.692 32.500 0.033 0.000 0.722 354 K HN 0.534 nan 8.250 nan 0.000 0.446 355 E N 0.394 120.610 120.200 0.028 0.000 2.451 355 E HA 0.165 4.515 4.350 0.001 0.000 0.194 355 E C 0.734 177.319 176.600 -0.025 0.000 1.027 355 E CA 0.098 56.500 56.400 0.003 0.000 0.914 355 E CB 0.166 29.869 29.700 0.005 0.000 1.054 355 E HN 0.319 nan 8.360 nan 0.000 0.461 356 G N 0.476 109.265 108.800 -0.018 0.000 2.750 356 G HA2 -0.170 3.790 3.960 0.001 0.000 0.228 356 G HA3 -0.170 3.790 3.960 0.001 0.000 0.228 356 G C 0.279 175.058 174.900 -0.201 0.000 1.367 356 G CA -0.555 44.505 45.100 -0.066 0.000 0.871 356 G HN 0.437 nan 8.290 nan 0.000 0.560 357 G N -1.228 107.368 108.800 -0.339 0.000 2.705 357 G HA2 0.888 4.849 3.960 0.001 0.000 0.299 357 G HA3 0.888 4.849 3.960 0.001 0.000 0.299 357 G C -0.143 174.378 174.900 -0.632 0.000 1.315 357 G CA 0.608 45.138 45.100 -0.950 0.000 1.045 357 G HN 1.477 nan 8.290 nan 0.000 0.517 358 Q N -1.638 117.652 119.800 -0.850 0.000 2.857 358 Q HA 0.493 4.834 4.340 0.001 0.000 0.319 358 Q C -1.035 174.531 176.000 -0.723 0.000 0.963 358 Q CA -0.871 54.691 55.803 -0.402 0.000 0.770 358 Q CB 1.491 30.113 28.738 -0.192 0.000 1.492 358 Q HN 0.459 nan 8.270 nan 0.000 0.493 359 E N 0.683 120.433 120.200 -0.749 0.000 2.324 359 E HA 0.200 4.551 4.350 0.001 0.000 0.271 359 E C -1.050 175.343 176.600 -0.345 0.000 1.028 359 E CA -0.410 55.484 56.400 -0.842 0.000 0.890 359 E CB 0.606 30.060 29.700 -0.410 0.000 1.004 359 E HN 0.330 nan 8.360 nan 0.000 0.431 360 L N 6.650 127.685 121.223 -0.314 0.000 2.375 360 L HA 0.341 4.681 4.340 0.001 0.000 0.271 360 L C -2.137 174.652 176.870 -0.135 0.000 1.107 360 L CA -2.034 52.699 54.840 -0.177 0.000 0.806 360 L CB 0.696 42.608 42.059 -0.246 0.000 1.146 360 L HN 0.536 nan 8.230 nan 0.000 0.447 361 P HA 0.007 nan 4.420 nan 0.000 0.268 361 P C -0.451 176.826 177.300 -0.037 0.000 1.205 361 P CA -0.507 62.568 63.100 -0.041 0.000 0.771 361 P CB 0.316 32.011 31.700 -0.008 0.000 0.858 362 L N 3.919 125.130 121.223 -0.021 0.000 2.615 362 L HA -0.068 4.272 4.340 0.001 0.000 0.284 362 L C 0.157 177.057 176.870 0.049 0.000 1.237 362 L CA 0.735 55.577 54.840 0.003 0.000 0.905 362 L CB -0.130 41.941 42.059 0.019 0.000 1.149 362 L HN 0.384 nan 8.230 nan 0.000 0.499 363 R N 5.505 126.049 120.500 0.072 0.000 2.248 363 R HA 0.125 4.466 4.340 0.001 0.000 0.328 363 R C 0.908 177.309 176.300 0.169 0.000 1.067 363 R CA -0.113 56.064 56.100 0.128 0.000 0.924 363 R CB 0.276 30.668 30.300 0.154 0.000 1.013 363 R HN 0.642 nan 8.270 nan 0.000 0.454 364 Q N 0.183 120.068 119.800 0.142 0.000 2.369 364 Q HA -0.040 4.300 4.340 0.001 0.000 0.206 364 Q C 0.311 176.380 176.000 0.115 0.000 0.963 364 Q CA 1.034 56.911 55.803 0.122 0.000 0.894 364 Q CB 0.444 29.236 28.738 0.090 0.000 0.965 364 Q HN 0.540 nan 8.270 nan 0.000 0.475 365 T N -2.083 112.568 114.554 0.161 0.000 2.894 365 T HA 0.262 4.613 4.350 0.001 0.000 0.309 365 T C -0.148 174.749 174.700 0.329 0.000 1.208 365 T CA -0.777 61.416 62.100 0.155 0.000 1.016 365 T CB 0.729 69.673 68.868 0.127 0.000 1.192 365 T HN -0.090 nan 8.240 nan 0.000 0.491 366 F N 2.001 122.025 119.950 0.125 0.000 2.269 366 F HA 0.129 4.657 4.527 0.001 0.000 0.301 366 F C 2.696 178.587 175.800 0.151 0.000 1.082 366 F CA 0.961 59.038 58.000 0.127 0.000 1.360 366 F CB -1.410 37.657 39.000 0.112 0.000 1.041 366 F HN 0.757 nan 8.300 nan 0.000 0.512 367 A N -0.100 122.928 122.820 0.346 0.000 2.178 367 A HA -0.176 4.145 4.320 0.001 0.000 0.218 367 A C 1.833 179.545 177.584 0.213 0.000 1.157 367 A CA 1.509 53.708 52.037 0.270 0.000 0.689 367 A CB -0.763 18.403 19.000 0.278 0.000 0.787 367 A HN 0.210 nan 8.150 nan 0.000 0.465 368 D N 0.140 120.684 120.400 0.239 0.000 2.182 368 D HA -0.137 4.503 4.640 0.001 0.000 0.201 368 D C 1.689 178.085 176.300 0.160 0.000 0.986 368 D CA 0.950 55.086 54.000 0.226 0.000 0.847 368 D CB -0.239 40.767 40.800 0.344 0.000 0.942 368 D HN 0.571 nan 8.370 nan 0.000 0.467 369 I N 0.476 121.172 120.570 0.210 0.000 2.163 369 I HA -0.153 4.017 4.170 0.001 0.000 0.240 369 I C 2.530 178.629 176.117 -0.031 0.000 1.081 369 I CA 1.321 62.683 61.300 0.104 0.000 1.353 369 I CB -0.575 37.495 38.000 0.116 0.000 1.054 369 I HN 0.046 nan 8.210 nan 0.000 0.407 370 G N 0.547 109.367 108.800 0.033 0.000 2.440 370 G HA2 -0.268 3.693 3.960 0.001 0.000 0.218 370 G HA3 -0.268 3.693 3.960 0.001 0.000 0.218 370 G C 1.850 176.737 174.900 -0.023 0.000 1.154 370 G CA 0.900 46.008 45.100 0.014 0.000 0.767 370 G HN 0.499 nan 8.290 nan 0.000 0.552 371 A N 0.219 123.028 122.820 -0.018 0.000 1.902 371 A HA -0.024 4.296 4.320 0.001 0.000 0.217 371 A C 2.537 180.031 177.584 -0.150 0.000 1.181 371 A CA 2.469 54.475 52.037 -0.053 0.000 0.623 371 A CB -0.935 18.053 19.000 -0.019 0.000 0.818 371 A HN 0.304 nan 8.150 nan 0.000 0.443 372 T N -0.383 113.999 114.554 -0.286 0.000 2.746 372 T HA -0.108 4.242 4.350 0.001 0.000 0.267 372 T C 1.887 176.411 174.700 -0.293 0.000 1.039 372 T CA 1.569 63.397 62.100 -0.455 0.000 1.142 372 T CB -0.410 67.858 68.868 -0.999 0.000 0.866 372 T HN 0.160 nan 8.240 nan 0.000 0.444 373 V N 1.680 121.473 119.914 -0.202 0.000 2.295 373 V HA -0.155 3.965 4.120 0.001 0.000 0.246 373 V C 2.891 178.973 176.094 -0.021 0.000 1.049 373 V CA 1.709 63.956 62.300 -0.089 0.000 1.024 373 V CB -1.207 30.594 31.823 -0.037 0.000 0.648 373 V HN 0.525 nan 8.190 nan 0.000 0.447 374 A N -0.426 122.373 122.820 -0.035 0.000 1.902 374 A HA -0.282 4.038 4.320 0.001 0.000 0.217 374 A C 2.291 179.852 177.584 -0.039 0.000 1.181 374 A CA 2.062 54.093 52.037 -0.010 0.000 0.623 374 A CB -0.539 18.455 19.000 -0.010 0.000 0.818 374 A HN 0.628 nan 8.150 nan 0.000 0.443 375 E N -0.012 120.134 120.200 -0.090 0.000 2.077 375 E HA -0.239 4.112 4.350 0.001 0.000 0.193 375 E C 2.081 178.593 176.600 -0.147 0.000 0.989 375 E CA 1.175 57.513 56.400 -0.104 0.000 0.800 375 E CB -0.287 29.341 29.700 -0.121 0.000 0.746 375 E HN 0.709 nan 8.360 nan 0.000 0.452 376 N N -0.198 118.361 118.700 -0.235 0.000 2.036 376 N HA -0.196 4.544 4.740 0.001 0.000 0.195 376 N C 1.359 176.591 175.510 -0.464 0.000 1.037 376 N CA 1.399 54.209 53.050 -0.399 0.000 0.855 376 N CB -0.206 37.931 38.487 -0.583 0.000 1.033 376 N HN 0.180 nan 8.380 nan 0.000 0.423 377 F N -0.075 119.764 119.950 -0.184 0.000 2.765 377 F HA 0.283 4.810 4.527 0.000 0.000 0.302 377 F C 1.633 177.377 175.800 -0.093 0.000 1.111 377 F CA 0.237 58.072 58.000 -0.274 0.000 1.359 377 F CB 0.199 38.753 39.000 -0.744 0.000 1.097 377 F HN 0.136 nan 8.300 nan 0.000 0.577 378 G N 1.641 110.477 108.800 0.060 0.000 2.246 378 G HA2 -0.224 3.736 3.960 0.001 0.000 0.273 378 G HA3 -0.224 3.736 3.960 0.001 0.000 0.273 378 G C 0.040 174.999 174.900 0.097 0.000 1.055 378 G CA 0.264 45.406 45.100 0.070 0.000 0.851 378 G HN 0.436 nan 8.290 nan 0.000 0.500 379 V N -3.814 116.151 119.914 0.085 0.000 3.211 379 V HA 0.765 4.885 4.120 0.001 0.000 0.319 379 V C 1.046 177.165 176.094 0.042 0.000 1.096 379 V CA -1.282 61.067 62.300 0.082 0.000 1.029 379 V CB 1.511 33.388 31.823 0.089 0.000 1.137 379 V HN 0.380 nan 8.190 nan 0.000 0.453 380 K N 2.203 122.625 120.400 0.037 0.000 2.466 380 K HA 0.087 4.407 4.320 0.001 0.000 0.278 380 K C 0.060 176.669 176.600 0.014 0.000 1.048 380 K CA -0.183 56.117 56.287 0.021 0.000 1.088 380 K CB 0.163 32.675 32.500 0.020 0.000 0.884 380 K HN 0.652 nan 8.250 nan 0.000 0.478 381 M N 5.880 125.483 119.600 0.004 0.000 2.245 381 M HA 0.108 4.588 4.480 0.001 0.000 0.344 381 M C -1.746 174.559 176.300 0.007 0.000 1.170 381 M CA -1.946 53.353 55.300 -0.000 0.000 1.135 381 M CB -0.220 32.373 32.600 -0.012 0.000 1.574 381 M HN 0.525 nan 8.290 nan 0.000 0.452 382 P HA 0.098 nan 4.420 nan 0.000 0.272 382 P C 0.240 177.545 177.300 0.007 0.000 1.230 382 P CA -0.172 62.958 63.100 0.050 0.000 0.788 382 P CB 0.722 32.483 31.700 0.102 0.000 0.949 383 E N 0.001 120.191 120.200 -0.017 0.000 2.265 383 E HA -0.135 4.215 4.350 0.001 0.000 0.196 383 E C -0.284 176.011 176.600 -0.507 0.000 0.996 383 E CA 0.963 57.211 56.400 -0.253 0.000 0.832 383 E CB 0.012 29.544 29.700 -0.281 0.000 0.756 383 E HN 0.450 nan 8.360 nan 0.000 0.491 384 Y N -1.245 119.101 120.300 0.077 0.000 2.536 384 Y HA 0.554 5.104 4.550 0.001 0.000 0.347 384 Y C 0.286 176.233 175.900 0.079 0.000 1.000 384 Y CA -0.298 57.847 58.100 0.075 0.000 1.051 384 Y CB 2.559 41.086 38.460 0.111 0.000 1.259 384 Y HN 0.008 nan 8.280 nan 0.000 0.468 385 G N 0.612 109.548 108.800 0.227 0.000 2.770 385 G HA2 0.124 4.084 3.960 0.001 0.000 0.686 385 G HA3 0.124 4.084 3.960 0.001 0.000 0.686 385 G C -1.241 173.719 174.900 0.100 0.000 1.180 385 G CA -1.099 44.100 45.100 0.166 0.000 0.767 385 G HN 0.582 nan 8.290 nan 0.000 0.646 386 T N 1.428 116.044 114.554 0.104 0.000 2.791 386 T HA 0.618 4.968 4.350 0.001 0.000 0.288 386 T C 0.635 175.371 174.700 0.061 0.000 0.999 386 T CA 0.254 62.397 62.100 0.071 0.000 0.952 386 T CB 1.531 70.449 68.868 0.083 0.000 0.938 386 T HN 1.257 nan 8.240 nan 0.000 0.444 387 S N 2.192 117.879 115.700 -0.021 0.000 2.560 387 S HA 0.196 4.666 4.470 0.001 0.000 0.284 387 S C 0.598 175.157 174.600 -0.068 0.000 1.327 387 S CA -0.523 57.591 58.200 -0.143 0.000 1.055 387 S CB -0.152 62.952 63.200 -0.161 0.000 0.868 387 S HN 0.633 nan 8.310 nan 0.000 0.506 388 F N 3.693 123.622 119.950 -0.035 0.000 2.668 388 F HA 0.383 4.910 4.527 0.001 0.000 0.301 388 F C 0.980 176.724 175.800 -0.094 0.000 1.106 388 F CA -0.748 57.214 58.000 -0.063 0.000 1.289 388 F CB -0.271 38.690 39.000 -0.065 0.000 1.006 388 F HN 0.497 nan 8.300 nan 0.000 0.535 389 L N 1.846 122.946 121.223 -0.204 0.000 1.989 389 L HA -0.183 4.158 4.340 0.001 0.000 0.211 389 L C 1.807 178.636 176.870 -0.068 0.000 1.071 389 L CA 2.063 56.820 54.840 -0.138 0.000 0.749 389 L CB -0.839 41.115 42.059 -0.174 0.000 0.890 389 L HN 0.161 nan 8.230 nan 0.000 0.431 390 N N -0.178 118.481 118.700 -0.068 0.000 2.396 390 N HA -0.125 4.615 4.740 0.001 0.000 0.180 390 N C 1.597 177.069 175.510 -0.063 0.000 1.028 390 N CA 1.032 54.044 53.050 -0.064 0.000 0.893 390 N CB -0.149 38.307 38.487 -0.052 0.000 0.967 390 N HN 0.550 nan 8.380 nan 0.000 0.440 391 E N -0.056 120.112 120.200 -0.054 0.000 2.347 391 E HA -0.004 4.346 4.350 0.001 0.000 0.196 391 E C 0.344 176.754 176.600 -0.317 0.000 1.008 391 E CA 0.194 56.538 56.400 -0.093 0.000 0.852 391 E CB 0.197 29.877 29.700 -0.032 0.000 0.783 391 E HN 0.324 nan 8.360 nan 0.000 0.505 392 L N 0.000 121.008 121.223 -0.359 0.000 2.949 392 L HA 0.000 4.340 4.340 0.001 0.000 0.249 392 L CA 0.000 54.424 54.840 -0.693 0.000 0.813 392 L CB 0.000 41.905 42.059 -0.256 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502