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 1elu_1_B DATA FIRST_RESID 13 DATA SEQUENCE QFPGLANKTY FNFGGQGILP TVALEAITAM YGYLQENGPF SIAANQHIQQ DATA SEQUENCE LIAQLRQALA ETFNVDPNTI TITDNVTTGC DIVLWGLDWH QGDEILLTDC DATA SEQUENCE EHPGIIAIVQ AIAARFGITY RFFPVAATLN QGDAAAVLAN HLGPKTRLVI DATA SEQUENCE LSHLLWNTGQ VLPLAEIMAV CRRHQGNYPV RVLVDGAQSA GSLPLDFSRL DATA SEQUENCE EVDYYAFTGH KWFAGPAGVG GLYIHGDCLG EINPTYVGWR SITYGAKGEP DATA SEQUENCE TGWAEGGKRF EVATSAYPQY AGLLAALQLH QRQGTAEERY QAICQRSEFL DATA SEQUENCE WRGLNQLPHV HCLATSAPQA GLVSFTVDSP LGHRAIVQKL EEQRIYLRTI DATA SEQUENCE ADPDCIRACC HYITDEEEIN HLLARLADFG P 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 13 Q HA 0.000 nan 4.340 nan 0.000 0.214 13 Q C 0.000 175.780 176.000 -0.366 0.000 1.003 13 Q CA 0.000 55.694 55.803 -0.182 0.000 1.022 13 Q CB 0.000 28.596 28.738 -0.237 0.000 1.108 14 F N 3.112 123.052 119.950 -0.016 0.000 2.471 14 F HA 0.335 4.858 4.527 -0.008 0.000 0.318 14 F C -1.334 174.442 175.800 -0.039 0.000 1.308 14 F CA -1.482 56.501 58.000 -0.029 0.000 1.162 14 F CB 1.144 40.120 39.000 -0.041 0.000 1.383 14 F HN -0.078 nan 8.300 nan 0.000 0.552 15 P HA -0.226 nan 4.420 nan 0.000 0.216 15 P C 1.804 179.110 177.300 0.011 0.000 1.154 15 P CA 1.739 64.853 63.100 0.023 0.000 0.865 15 P CB 0.166 31.861 31.700 -0.008 0.000 0.789 16 G N -0.136 108.660 108.800 -0.007 0.000 2.501 16 G HA2 -0.180 3.776 3.960 -0.008 0.000 0.220 16 G HA3 -0.180 3.776 3.960 -0.008 0.000 0.220 16 G C 1.654 176.496 174.900 -0.098 0.000 1.114 16 G CA 0.207 45.260 45.100 -0.080 0.000 0.757 16 G HN 0.267 nan 8.290 nan 0.000 0.559 17 L N 0.402 121.609 121.223 -0.027 0.000 2.217 17 L HA 0.162 4.497 4.340 -0.008 0.000 0.211 17 L C 2.113 178.991 176.870 0.014 0.000 1.107 17 L CA 0.064 54.895 54.840 -0.014 0.000 0.783 17 L CB -0.329 41.748 42.059 0.031 0.000 0.919 17 L HN 0.238 nan 8.230 nan 0.000 0.442 18 A N 0.217 123.048 122.820 0.017 0.000 2.462 18 A HA 0.144 4.460 4.320 -0.008 0.000 0.243 18 A C 0.690 178.295 177.584 0.034 0.000 1.076 18 A CA 0.266 52.319 52.037 0.026 0.000 0.773 18 A CB -0.174 18.838 19.000 0.021 0.000 1.010 18 A HN 0.608 nan 8.150 nan 0.000 0.493 19 N N -1.244 117.483 118.700 0.045 0.000 2.800 19 N HA -0.218 4.517 4.740 -0.008 0.000 0.250 19 N C -0.416 175.163 175.510 0.115 0.000 1.078 19 N CA 1.878 54.966 53.050 0.063 0.000 0.804 19 N CB -1.344 37.173 38.487 0.050 0.000 1.135 19 N HN 0.983 nan 8.380 nan 0.000 0.565 20 K N -2.692 117.792 120.400 0.141 0.000 2.522 20 K HA 0.682 4.998 4.320 -0.008 0.000 0.275 20 K C -1.373 175.386 176.600 0.265 0.000 1.006 20 K CA -0.962 55.483 56.287 0.264 0.000 0.890 20 K CB 1.693 34.371 32.500 0.297 0.000 1.475 20 K HN -0.140 nan 8.250 nan 0.000 0.441 21 T N 1.803 116.589 114.554 0.386 0.000 3.064 21 T HA 0.197 4.543 4.350 -0.008 0.000 0.367 21 T C -1.781 173.142 174.700 0.372 0.000 1.202 21 T CA -0.399 61.913 62.100 0.352 0.000 1.133 21 T CB -0.328 68.847 68.868 0.511 0.000 1.074 21 T HN 0.461 nan 8.240 nan 0.000 0.519 22 Y N 2.254 122.523 120.300 -0.052 0.000 2.350 22 Y HA 0.456 5.001 4.550 -0.008 0.000 0.340 22 Y C -0.309 175.268 175.900 -0.538 0.000 1.006 22 Y CA -0.826 57.144 58.100 -0.215 0.000 1.166 22 Y CB 0.477 38.681 38.460 -0.426 0.000 1.168 22 Y HN 0.629 nan 8.280 nan 0.000 0.502 23 F N 3.395 123.044 119.950 -0.502 0.000 2.815 23 F HA 0.274 4.797 4.527 -0.008 0.000 0.335 23 F C 0.384 175.872 175.800 -0.521 0.000 1.179 23 F CA -0.324 57.497 58.000 -0.299 0.000 1.204 23 F CB 0.309 39.305 39.000 -0.007 0.000 1.050 23 F HN 0.464 nan 8.300 nan 0.000 0.510 24 N N -0.141 117.857 118.700 -1.170 0.000 2.389 24 N HA 0.165 4.900 4.740 -0.008 0.000 0.260 24 N C 1.137 176.298 175.510 -0.582 0.000 1.191 24 N CA 0.049 52.619 53.050 -0.800 0.000 0.885 24 N CB -0.197 37.847 38.487 -0.739 0.000 1.162 24 N HN 0.189 nan 8.380 nan 0.000 0.512 25 F N 0.356 120.083 119.950 -0.371 0.000 2.202 25 F HA -0.068 4.455 4.527 -0.007 0.000 0.301 25 F C 2.478 177.839 175.800 -0.732 0.000 1.082 25 F CA 1.078 58.772 58.000 -0.511 0.000 1.313 25 F CB -0.407 38.008 39.000 -0.975 0.000 1.024 25 F HN 0.185 nan 8.300 nan 0.000 0.495 26 G N -0.377 108.183 108.800 -0.400 0.000 2.471 26 G HA2 -0.048 3.908 3.960 -0.008 0.000 0.219 26 G HA3 -0.048 3.908 3.960 -0.008 0.000 0.219 26 G C 1.874 176.755 174.900 -0.031 0.000 1.125 26 G CA 0.802 45.838 45.100 -0.108 0.000 0.775 26 G HN 0.506 nan 8.290 nan 0.000 0.548 27 G N -0.980 107.791 108.800 -0.048 0.000 2.473 27 G HA2 0.282 4.238 3.960 -0.008 0.000 0.212 27 G HA3 0.282 4.238 3.960 -0.008 0.000 0.212 27 G C 0.574 175.485 174.900 0.018 0.000 1.211 27 G CA 0.541 45.652 45.100 0.018 0.000 0.813 27 G HN 0.514 nan 8.290 nan 0.000 0.541 28 Q N -0.940 118.884 119.800 0.039 0.000 2.320 28 Q HA 0.502 4.838 4.340 -0.008 0.000 0.272 28 Q C -0.608 175.453 176.000 0.102 0.000 1.023 28 Q CA -0.663 55.201 55.803 0.102 0.000 0.855 28 Q CB 1.727 30.600 28.738 0.225 0.000 1.367 28 Q HN 0.360 nan 8.270 nan 0.000 0.406 29 G N 2.867 111.734 108.800 0.112 0.000 2.539 29 G HA2 0.347 4.302 3.960 -0.008 0.000 0.258 29 G HA3 0.347 4.302 3.960 -0.008 0.000 0.258 29 G C -0.057 174.912 174.900 0.114 0.000 1.202 29 G CA -0.510 44.709 45.100 0.198 0.000 0.851 29 G HN 0.566 nan 8.290 nan 0.000 0.556 30 I N 1.156 121.782 120.570 0.093 0.000 2.471 30 I HA 0.045 4.210 4.170 -0.008 0.000 0.286 30 I C 0.400 176.660 176.117 0.239 0.000 1.079 30 I CA -0.349 60.950 61.300 -0.000 0.000 1.398 30 I CB 1.080 39.055 38.000 -0.041 0.000 1.403 30 I HN 0.231 nan 8.210 nan 0.000 0.530 31 L N 10.827 132.124 121.223 0.124 0.000 2.418 31 L HA 0.321 4.656 4.340 -0.008 0.000 0.274 31 L C -1.975 174.909 176.870 0.023 0.000 1.135 31 L CA -0.979 53.929 54.840 0.113 0.000 0.870 31 L CB 0.387 42.482 42.059 0.060 0.000 1.154 31 L HN 0.376 nan 8.230 nan 0.000 0.462 32 P HA 0.104 nan 4.420 nan 0.000 0.274 32 P C 0.279 177.436 177.300 -0.237 0.000 1.231 32 P CA -0.290 62.517 63.100 -0.490 0.000 0.790 32 P CB 0.755 31.986 31.700 -0.783 0.000 0.951 33 T N 1.242 115.656 114.554 -0.234 0.000 2.699 33 T HA -0.135 4.211 4.350 -0.008 0.000 0.268 33 T C 1.695 176.343 174.700 -0.087 0.000 1.036 33 T CA 2.294 64.322 62.100 -0.120 0.000 1.147 33 T CB -0.900 67.907 68.868 -0.103 0.000 0.862 33 T HN 0.423 nan 8.240 nan 0.000 0.446 34 V N 0.834 120.681 119.914 -0.110 0.000 2.469 34 V HA -0.086 4.029 4.120 -0.008 0.000 0.251 34 V C 2.624 178.701 176.094 -0.029 0.000 1.064 34 V CA 1.486 63.750 62.300 -0.060 0.000 1.066 34 V CB -1.589 30.198 31.823 -0.060 0.000 0.667 34 V HN 0.465 nan 8.190 nan 0.000 0.461 35 A N 0.573 123.373 122.820 -0.035 0.000 1.872 35 A HA -0.007 4.309 4.320 -0.008 0.000 0.214 35 A C 2.132 179.731 177.584 0.026 0.000 1.187 35 A CA 1.780 53.821 52.037 0.008 0.000 0.614 35 A CB -0.630 18.384 19.000 0.023 0.000 0.826 35 A HN 0.529 nan 8.150 nan 0.000 0.442 36 L N 0.339 121.571 121.223 0.014 0.000 2.083 36 L HA -0.141 4.195 4.340 -0.008 0.000 0.209 36 L C 2.162 179.059 176.870 0.044 0.000 1.083 36 L CA 2.273 57.134 54.840 0.035 0.000 0.752 36 L CB -0.612 41.459 42.059 0.019 0.000 0.899 36 L HN 0.525 nan 8.230 nan 0.000 0.433 37 E N -0.531 119.684 120.200 0.025 0.000 2.077 37 E HA -0.225 4.121 4.350 -0.008 0.000 0.193 37 E C 2.169 178.799 176.600 0.050 0.000 0.989 37 E CA 1.168 57.588 56.400 0.034 0.000 0.800 37 E CB -0.330 29.380 29.700 0.016 0.000 0.746 37 E HN 0.647 nan 8.360 nan 0.000 0.452 38 A N 1.034 123.879 122.820 0.042 0.000 1.930 38 A HA -0.148 4.167 4.320 -0.008 0.000 0.217 38 A C 2.150 179.768 177.584 0.057 0.000 1.175 38 A CA 0.947 53.012 52.037 0.047 0.000 0.627 38 A CB -0.485 18.536 19.000 0.035 0.000 0.815 38 A HN 0.122 nan 8.150 nan 0.000 0.443 39 I N -0.585 120.026 120.570 0.069 0.000 2.163 39 I HA -0.221 3.944 4.170 -0.008 0.000 0.240 39 I C 2.628 178.835 176.117 0.150 0.000 1.081 39 I CA 1.809 63.157 61.300 0.079 0.000 1.353 39 I CB -0.727 37.347 38.000 0.124 0.000 1.054 39 I HN 0.241 nan 8.210 nan 0.000 0.407 40 T N 0.888 115.554 114.554 0.186 0.000 2.720 40 T HA -0.201 4.144 4.350 -0.008 0.000 0.268 40 T C 2.020 176.835 174.700 0.192 0.000 1.037 40 T CA 1.530 63.767 62.100 0.229 0.000 1.144 40 T CB -0.397 68.552 68.868 0.134 0.000 0.864 40 T HN 0.485 nan 8.240 nan 0.000 0.444 41 A N 1.085 123.983 122.820 0.128 0.000 1.933 41 A HA -0.078 4.237 4.320 -0.008 0.000 0.218 41 A C 2.217 179.887 177.584 0.143 0.000 1.175 41 A CA 1.731 53.841 52.037 0.122 0.000 0.628 41 A CB -0.617 18.441 19.000 0.097 0.000 0.814 41 A HN 0.384 nan 8.150 nan 0.000 0.444 42 M N -1.424 118.235 119.600 0.097 0.000 2.132 42 M HA -0.044 4.431 4.480 -0.008 0.000 0.263 42 M C 1.804 178.139 176.300 0.059 0.000 1.065 42 M CA 1.386 56.724 55.300 0.063 0.000 1.122 42 M CB -0.928 31.643 32.600 -0.048 0.000 1.365 42 M HN 0.481 nan 8.290 nan 0.000 0.411 43 Y N -0.655 119.717 120.300 0.120 0.000 2.165 43 Y HA -0.131 4.414 4.550 -0.008 0.000 0.286 43 Y C 2.347 178.302 175.900 0.091 0.000 1.155 43 Y CA 1.430 59.590 58.100 0.100 0.000 1.164 43 Y CB -0.944 37.556 38.460 0.067 0.000 0.978 43 Y HN 0.380 nan 8.280 nan 0.000 0.513 44 G N -1.257 107.687 108.800 0.240 0.000 2.418 44 G HA2 -0.342 3.614 3.960 -0.008 0.000 0.217 44 G HA3 -0.342 3.614 3.960 -0.008 0.000 0.217 44 G C 1.458 176.415 174.900 0.094 0.000 1.158 44 G CA 0.941 46.126 45.100 0.140 0.000 0.771 44 G HN 0.472 nan 8.290 nan 0.000 0.545 45 Y N 1.176 121.477 120.300 0.001 0.000 2.181 45 Y HA -0.049 4.496 4.550 -0.008 0.000 0.288 45 Y C 2.589 178.449 175.900 -0.066 0.000 1.146 45 Y CA 1.392 59.441 58.100 -0.085 0.000 1.164 45 Y CB -0.217 38.130 38.460 -0.188 0.000 0.982 45 Y HN 0.109 nan 8.280 nan 0.000 0.515 46 L N 0.035 121.389 121.223 0.219 0.000 2.046 46 L HA -0.257 4.078 4.340 -0.008 0.000 0.208 46 L C 2.664 179.567 176.870 0.055 0.000 1.077 46 L CA 1.891 56.827 54.840 0.159 0.000 0.747 46 L CB -0.701 41.474 42.059 0.195 0.000 0.896 46 L HN 0.326 nan 8.230 nan 0.000 0.432 47 Q N 0.382 120.218 119.800 0.061 0.000 2.050 47 Q HA -0.284 4.052 4.340 -0.008 0.000 0.202 47 Q C 2.108 178.082 176.000 -0.044 0.000 0.980 47 Q CA 2.008 57.828 55.803 0.029 0.000 0.840 47 Q CB 0.045 28.809 28.738 0.043 0.000 0.898 47 Q HN 0.350 nan 8.270 nan 0.000 0.424 48 E N 0.449 120.582 120.200 -0.111 0.000 2.106 48 E HA -0.145 4.200 4.350 -0.008 0.000 0.192 48 E C 1.024 177.493 176.600 -0.218 0.000 0.984 48 E CA 1.711 58.009 56.400 -0.169 0.000 0.806 48 E CB 0.037 29.603 29.700 -0.224 0.000 0.750 48 E HN 0.430 nan 8.360 nan 0.000 0.458 49 N N -1.107 117.400 118.700 -0.321 0.000 2.205 49 N HA 0.186 4.921 4.740 -0.008 0.000 0.201 49 N C 0.503 175.938 175.510 -0.124 0.000 1.128 49 N CA 0.706 53.581 53.050 -0.292 0.000 0.867 49 N CB 1.666 39.802 38.487 -0.585 0.000 0.996 49 N HN 0.244 nan 8.380 nan 0.000 0.503 50 G N 1.411 110.175 108.800 -0.059 0.000 3.535 50 G HA2 0.097 4.052 3.960 -0.008 0.000 0.169 50 G HA3 0.097 4.052 3.960 -0.008 0.000 0.169 50 G C -1.806 173.129 174.900 0.058 0.000 1.241 50 G CA -0.037 45.076 45.100 0.022 0.000 1.334 50 G HN -0.049 nan 8.290 nan 0.000 0.717 51 P HA 0.127 nan 4.420 nan 0.000 0.226 51 P C -0.322 177.083 177.300 0.174 0.000 1.153 51 P CA 0.583 63.768 63.100 0.140 0.000 0.777 51 P CB 0.273 32.073 31.700 0.166 0.000 0.794 52 F N 1.749 121.719 119.950 0.032 0.000 2.427 52 F HA 0.437 4.959 4.527 -0.008 0.000 0.348 52 F C -0.121 175.677 175.800 -0.003 0.000 1.125 52 F CA -0.059 57.949 58.000 0.014 0.000 0.989 52 F CB 1.255 40.252 39.000 -0.006 0.000 1.165 52 F HN -0.083 nan 8.300 nan 0.000 0.442 53 S N 4.380 119.950 115.700 -0.215 0.000 2.636 53 S HA 0.392 4.857 4.470 -0.008 0.000 0.266 53 S C 0.421 174.904 174.600 -0.196 0.000 1.147 53 S CA -0.927 57.215 58.200 -0.096 0.000 0.815 53 S CB 0.686 63.874 63.200 -0.021 0.000 1.119 53 S HN 0.532 nan 8.310 nan 0.000 0.470 54 I N 1.124 121.634 120.570 -0.101 0.000 2.179 54 I HA -0.118 4.047 4.170 -0.008 0.000 0.242 54 I C 2.942 179.021 176.117 -0.062 0.000 1.088 54 I CA 1.864 63.108 61.300 -0.093 0.000 1.357 54 I CB -0.843 37.130 38.000 -0.046 0.000 1.051 54 I HN 0.850 nan 8.210 nan 0.000 0.409 55 A N 0.792 123.600 122.820 -0.021 0.000 1.877 55 A HA -0.177 4.139 4.320 -0.008 0.000 0.216 55 A C 2.550 180.200 177.584 0.110 0.000 1.186 55 A CA 2.010 54.074 52.037 0.045 0.000 0.620 55 A CB -0.969 18.053 19.000 0.036 0.000 0.822 55 A HN 0.433 nan 8.150 nan 0.000 0.443 56 A N 0.272 123.137 122.820 0.075 0.000 1.877 56 A HA -0.204 4.112 4.320 -0.008 0.000 0.216 56 A C 1.893 179.479 177.584 0.004 0.000 1.186 56 A CA 1.914 54.035 52.037 0.141 0.000 0.620 56 A CB -0.699 18.339 19.000 0.064 0.000 0.822 56 A HN 0.554 nan 8.150 nan 0.000 0.443 57 N N -0.243 118.365 118.700 -0.153 0.000 2.166 57 N HA -0.193 4.542 4.740 -0.008 0.000 0.186 57 N C 1.856 177.290 175.510 -0.127 0.000 1.019 57 N CA 1.602 54.517 53.050 -0.225 0.000 0.856 57 N CB -0.554 37.705 38.487 -0.381 0.000 0.993 57 N HN 0.808 nan 8.380 nan 0.000 0.426 58 Q N 0.008 119.767 119.800 -0.068 0.000 2.084 58 Q HA -0.211 4.125 4.340 -0.008 0.000 0.202 58 Q C 1.899 177.877 176.000 -0.036 0.000 0.978 58 Q CA 1.474 57.255 55.803 -0.037 0.000 0.844 58 Q CB -0.196 28.540 28.738 -0.002 0.000 0.898 58 Q HN 0.497 nan 8.270 nan 0.000 0.426 59 H N 0.058 119.054 119.070 -0.122 0.000 2.387 59 H HA -0.071 4.481 4.556 -0.008 0.000 0.299 59 H C 1.796 176.978 175.328 -0.242 0.000 1.090 59 H CA 2.063 57.972 56.048 -0.232 0.000 1.332 59 H CB -0.054 29.445 29.762 -0.439 0.000 1.386 59 H HN 0.313 nan 8.280 nan 0.000 0.516 60 I N 0.081 120.545 120.570 -0.176 0.000 2.252 60 I HA -0.275 3.890 4.170 -0.008 0.000 0.245 60 I C 2.336 178.303 176.117 -0.251 0.000 1.102 60 I CA 1.371 62.481 61.300 -0.317 0.000 1.385 60 I CB -0.284 37.404 38.000 -0.521 0.000 1.064 60 I HN 0.417 nan 8.210 nan 0.000 0.414 61 Q N 0.204 119.904 119.800 -0.168 0.000 2.124 61 Q HA -0.262 4.074 4.340 -0.008 0.000 0.202 61 Q C 2.228 178.175 176.000 -0.089 0.000 0.977 61 Q CA 1.403 57.155 55.803 -0.085 0.000 0.850 61 Q CB -0.150 28.563 28.738 -0.041 0.000 0.901 61 Q HN 0.584 nan 8.270 nan 0.000 0.429 62 Q N 0.212 119.927 119.800 -0.140 0.000 2.119 62 Q HA -0.157 4.179 4.340 -0.008 0.000 0.201 62 Q C 2.129 178.029 176.000 -0.168 0.000 0.972 62 Q CA 0.932 56.645 55.803 -0.149 0.000 0.847 62 Q CB -0.123 28.504 28.738 -0.185 0.000 0.903 62 Q HN 0.254 nan 8.270 nan 0.000 0.433 63 L N 0.721 121.801 121.223 -0.238 0.000 2.046 63 L HA -0.156 4.179 4.340 -0.008 0.000 0.208 63 L C 1.929 178.782 176.870 -0.028 0.000 1.077 63 L CA 1.599 56.338 54.840 -0.168 0.000 0.747 63 L CB -0.306 41.636 42.059 -0.194 0.000 0.896 63 L HN 0.193 nan 8.230 nan 0.000 0.432 64 I N -0.266 120.316 120.570 0.019 0.000 2.226 64 I HA -0.304 3.861 4.170 -0.008 0.000 0.245 64 I C 2.596 178.721 176.117 0.013 0.000 1.100 64 I CA 1.223 62.576 61.300 0.089 0.000 1.374 64 I CB -0.699 37.381 38.000 0.134 0.000 1.057 64 I HN 0.387 nan 8.210 nan 0.000 0.413 65 A N 0.154 122.969 122.820 -0.008 0.000 1.933 65 A HA -0.249 4.067 4.320 -0.008 0.000 0.218 65 A C 2.252 179.823 177.584 -0.021 0.000 1.175 65 A CA 1.521 53.552 52.037 -0.010 0.000 0.628 65 A CB -0.563 18.427 19.000 -0.017 0.000 0.814 65 A HN 0.473 nan 8.150 nan 0.000 0.444 66 Q N -1.200 118.577 119.800 -0.039 0.000 2.084 66 Q HA -0.138 4.197 4.340 -0.008 0.000 0.202 66 Q C 2.089 178.064 176.000 -0.041 0.000 0.978 66 Q CA 1.436 57.212 55.803 -0.045 0.000 0.844 66 Q CB -0.303 28.397 28.738 -0.062 0.000 0.898 66 Q HN 0.592 nan 8.270 nan 0.000 0.426 67 L N 0.826 122.024 121.223 -0.041 0.000 2.056 67 L HA -0.140 4.195 4.340 -0.008 0.000 0.207 67 L C 2.292 179.136 176.870 -0.043 0.000 1.078 67 L CA 1.730 56.535 54.840 -0.059 0.000 0.749 67 L CB -0.392 41.605 42.059 -0.104 0.000 0.901 67 L HN 0.030 nan 8.230 nan 0.000 0.433 68 R N -0.981 119.505 120.500 -0.023 0.000 2.081 68 R HA -0.222 4.114 4.340 -0.008 0.000 0.235 68 R C 2.351 178.670 176.300 0.031 0.000 1.131 68 R CA 1.679 57.792 56.100 0.022 0.000 0.960 68 R CB -0.191 30.127 30.300 0.030 0.000 0.856 68 R HN 0.484 nan 8.270 nan 0.000 0.436 69 Q N 0.303 120.106 119.800 0.005 0.000 2.079 69 Q HA -0.055 4.281 4.340 -0.008 0.000 0.200 69 Q C 1.762 177.747 176.000 -0.025 0.000 0.974 69 Q CA 2.115 57.917 55.803 -0.001 0.000 0.840 69 Q CB -0.273 28.458 28.738 -0.012 0.000 0.898 69 Q HN 0.398 nan 8.270 nan 0.000 0.430 70 A N 0.155 122.946 122.820 -0.049 0.000 1.933 70 A HA -0.110 4.205 4.320 -0.008 0.000 0.218 70 A C 2.122 179.625 177.584 -0.135 0.000 1.175 70 A CA 1.363 53.345 52.037 -0.092 0.000 0.628 70 A CB -0.734 18.206 19.000 -0.100 0.000 0.814 70 A HN 0.458 nan 8.150 nan 0.000 0.444 71 L N -0.874 120.301 121.223 -0.080 0.000 2.093 71 L HA -0.181 4.154 4.340 -0.008 0.000 0.208 71 L C 3.112 179.998 176.870 0.027 0.000 1.085 71 L CA 0.951 55.758 54.840 -0.054 0.000 0.755 71 L CB -0.535 41.624 42.059 0.167 0.000 0.904 71 L HN 0.446 nan 8.230 nan 0.000 0.435 72 A N 0.089 122.953 122.820 0.074 0.000 1.883 72 A HA -0.246 4.070 4.320 -0.008 0.000 0.217 72 A C 2.148 179.729 177.584 -0.006 0.000 1.186 72 A CA 1.853 53.950 52.037 0.100 0.000 0.624 72 A CB -0.484 18.565 19.000 0.082 0.000 0.822 72 A HN 0.453 nan 8.150 nan 0.000 0.444 73 E N -0.961 119.196 120.200 -0.072 0.000 2.150 73 E HA -0.107 4.239 4.350 -0.008 0.000 0.193 73 E C 1.992 178.461 176.600 -0.217 0.000 0.985 73 E CA 1.369 57.700 56.400 -0.115 0.000 0.814 73 E CB -0.265 29.375 29.700 -0.101 0.000 0.752 73 E HN 0.610 nan 8.360 nan 0.000 0.466 74 T N 0.324 114.666 114.554 -0.354 0.000 2.788 74 T HA -0.125 4.220 4.350 -0.008 0.000 0.268 74 T C 1.069 175.306 174.700 -0.771 0.000 1.044 74 T CA 1.100 62.830 62.100 -0.618 0.000 1.139 74 T CB -0.155 68.121 68.868 -0.987 0.000 0.867 74 T HN 0.157 nan 8.240 nan 0.000 0.454 75 F N 0.567 120.302 119.950 -0.359 0.000 2.653 75 F HA 0.381 4.903 4.527 -0.008 0.000 0.304 75 F C 0.953 176.480 175.800 -0.456 0.000 1.092 75 F CA -0.672 56.954 58.000 -0.622 0.000 1.279 75 F CB -0.169 38.300 39.000 -0.885 0.000 1.044 75 F HN -0.021 nan 8.300 nan 0.000 0.564 76 N N 1.370 119.980 118.700 -0.150 0.000 2.738 76 N HA -0.176 4.560 4.740 -0.008 0.000 0.249 76 N C -0.858 174.638 175.510 -0.023 0.000 1.047 76 N CA 0.828 53.825 53.050 -0.088 0.000 0.707 76 N CB -1.087 37.339 38.487 -0.102 0.000 0.937 76 N HN 0.252 nan 8.380 nan 0.000 0.545 77 V N -3.571 116.360 119.914 0.029 0.000 3.158 77 V HA 0.651 4.766 4.120 -0.008 0.000 0.311 77 V C 0.271 176.427 176.094 0.102 0.000 1.181 77 V CA -1.163 61.195 62.300 0.097 0.000 1.054 77 V CB 1.879 33.820 31.823 0.198 0.000 1.085 77 V HN 0.150 nan 8.190 nan 0.000 0.446 78 D N 1.104 121.570 120.400 0.111 0.000 2.345 78 D HA 0.330 4.965 4.640 -0.008 0.000 0.247 78 D C -1.838 174.528 176.300 0.109 0.000 1.108 78 D CA -1.496 52.553 54.000 0.081 0.000 0.894 78 D CB 2.169 43.002 40.800 0.055 0.000 1.203 78 D HN 0.374 nan 8.370 nan 0.000 0.430 79 P HA -0.118 nan 4.420 nan 0.000 0.218 79 P C 1.128 178.485 177.300 0.095 0.000 1.146 79 P CA 0.661 63.816 63.100 0.092 0.000 0.813 79 P CB 0.165 31.899 31.700 0.057 0.000 0.778 80 N N -0.628 118.116 118.700 0.073 0.000 2.443 80 N HA -0.101 4.635 4.740 -0.008 0.000 0.184 80 N C 1.146 176.695 175.510 0.065 0.000 1.037 80 N CA 1.688 54.772 53.050 0.057 0.000 0.896 80 N CB -0.032 38.476 38.487 0.036 0.000 0.959 80 N HN 0.236 nan 8.380 nan 0.000 0.442 81 T N -2.281 112.334 114.554 0.101 0.000 3.107 81 T HA 0.228 4.573 4.350 -0.008 0.000 0.249 81 T C 0.752 175.545 174.700 0.156 0.000 1.096 81 T CA -0.209 61.938 62.100 0.078 0.000 1.012 81 T CB 0.233 69.179 68.868 0.130 0.000 0.977 81 T HN -0.115 nan 8.240 nan 0.000 0.527 82 I N 2.469 123.159 120.570 0.200 0.000 2.354 82 I HA 0.382 4.548 4.170 -0.008 0.000 0.292 82 I C -0.190 176.026 176.117 0.166 0.000 0.989 82 I CA -0.444 61.000 61.300 0.240 0.000 1.188 82 I CB 1.236 39.402 38.000 0.277 0.000 1.342 82 I HN 0.063 nan 8.210 nan 0.000 0.457 83 T N 7.127 121.769 114.554 0.148 0.000 2.797 83 T HA 0.588 4.933 4.350 -0.008 0.000 0.279 83 T C 0.227 174.951 174.700 0.040 0.000 0.991 83 T CA -0.356 61.809 62.100 0.108 0.000 0.979 83 T CB 1.423 70.375 68.868 0.140 0.000 0.943 83 T HN 0.240 nan 8.240 nan 0.000 0.444 84 I N 3.829 124.408 120.570 0.016 0.000 2.395 84 I HA 0.370 4.535 4.170 -0.008 0.000 0.289 84 I C 1.127 177.229 176.117 -0.026 0.000 1.023 84 I CA -0.229 61.038 61.300 -0.055 0.000 1.350 84 I CB 1.131 39.032 38.000 -0.165 0.000 1.409 84 I HN 0.728 nan 8.210 nan 0.000 0.507 85 T N 0.002 114.526 114.554 -0.050 0.000 2.724 85 T HA 0.367 4.712 4.350 -0.008 0.000 0.274 85 T C 0.182 174.900 174.700 0.029 0.000 0.984 85 T CA -0.689 61.402 62.100 -0.015 0.000 1.024 85 T CB 1.750 70.574 68.868 -0.072 0.000 1.320 85 T HN 0.406 nan 8.240 nan 0.000 0.555 86 D N 0.395 120.816 120.400 0.035 0.000 2.366 86 D HA 0.204 4.839 4.640 -0.008 0.000 0.205 86 D C 0.647 176.971 176.300 0.040 0.000 1.022 86 D CA 0.344 54.376 54.000 0.055 0.000 0.868 86 D CB 0.142 40.964 40.800 0.037 0.000 0.953 86 D HN 0.732 nan 8.370 nan 0.000 0.514 87 N N -1.782 116.933 118.700 0.025 0.000 3.339 87 N HA 0.042 4.778 4.740 -0.008 0.000 0.275 87 N C 0.438 175.960 175.510 0.020 0.000 1.514 87 N CA -0.548 52.539 53.050 0.062 0.000 0.879 87 N CB 1.441 39.945 38.487 0.027 0.000 1.557 87 N HN -0.328 nan 8.380 nan 0.000 0.524 88 V N 0.803 120.746 119.914 0.048 0.000 2.307 88 V HA -0.194 3.922 4.120 -0.008 0.000 0.245 88 V C 2.420 178.473 176.094 -0.068 0.000 1.045 88 V CA 2.484 64.778 62.300 -0.011 0.000 1.024 88 V CB -1.005 30.815 31.823 -0.005 0.000 0.651 88 V HN 0.794 nan 8.190 nan 0.000 0.449 89 T N -0.257 114.251 114.554 -0.075 0.000 2.665 89 T HA -0.244 4.101 4.350 -0.008 0.000 0.268 89 T C 1.968 176.619 174.700 -0.081 0.000 1.035 89 T CA 2.244 64.292 62.100 -0.087 0.000 1.151 89 T CB -0.516 68.304 68.868 -0.080 0.000 0.862 89 T HN 0.539 nan 8.240 nan 0.000 0.438 90 T N 1.144 115.653 114.554 -0.075 0.000 2.699 90 T HA -0.108 4.238 4.350 -0.008 0.000 0.268 90 T C 2.211 176.843 174.700 -0.114 0.000 1.036 90 T CA 1.408 63.456 62.100 -0.088 0.000 1.147 90 T CB -0.911 67.917 68.868 -0.066 0.000 0.862 90 T HN 0.558 nan 8.240 nan 0.000 0.446 91 G N 0.181 108.902 108.800 -0.130 0.000 2.440 91 G HA2 -0.242 3.713 3.960 -0.008 0.000 0.218 91 G HA3 -0.242 3.713 3.960 -0.008 0.000 0.218 91 G C 1.891 176.689 174.900 -0.171 0.000 1.154 91 G CA 1.098 46.099 45.100 -0.164 0.000 0.767 91 G HN 0.559 nan 8.290 nan 0.000 0.552 92 C N 0.380 119.595 119.300 -0.141 0.000 2.446 92 C HA 0.007 4.462 4.460 -0.008 0.000 0.277 92 C C 2.523 177.429 174.990 -0.139 0.000 1.275 92 C CA 0.614 59.543 59.018 -0.148 0.000 1.727 92 C CB -0.552 27.116 27.740 -0.121 0.000 2.010 92 C HN 0.447 nan 8.230 nan 0.000 0.486 93 D N 0.784 121.134 120.400 -0.083 0.000 2.144 93 D HA -0.078 4.557 4.640 -0.008 0.000 0.199 93 D C 1.948 178.264 176.300 0.027 0.000 0.984 93 D CA 1.175 55.197 54.000 0.037 0.000 0.834 93 D CB -0.220 40.588 40.800 0.014 0.000 0.955 93 D HN 0.489 nan 8.370 nan 0.000 0.465 94 I N 0.451 120.943 120.570 -0.130 0.000 2.179 94 I HA -0.236 3.929 4.170 -0.008 0.000 0.242 94 I C 2.516 178.438 176.117 -0.324 0.000 1.088 94 I CA 0.642 61.802 61.300 -0.233 0.000 1.357 94 I CB -0.129 37.655 38.000 -0.359 0.000 1.051 94 I HN -0.125 nan 8.210 nan 0.000 0.409 95 V N 1.015 120.700 119.914 -0.382 0.000 2.307 95 V HA -0.266 3.849 4.120 -0.008 0.000 0.245 95 V C 2.360 178.225 176.094 -0.382 0.000 1.045 95 V CA 1.718 63.707 62.300 -0.519 0.000 1.024 95 V CB -0.495 30.927 31.823 -0.669 0.000 0.651 95 V HN 0.336 nan 8.190 nan 0.000 0.449 96 L N -1.766 119.306 121.223 -0.251 0.000 1.994 96 L HA -0.194 4.142 4.340 -0.008 0.000 0.208 96 L C 2.389 179.215 176.870 -0.073 0.000 1.071 96 L CA 2.048 56.791 54.840 -0.161 0.000 0.745 96 L CB -0.560 41.325 42.059 -0.290 0.000 0.892 96 L HN 0.376 nan 8.230 nan 0.000 0.431 97 W N -0.341 120.941 121.300 -0.031 0.000 2.595 97 W HA 0.003 4.658 4.660 -0.008 0.000 0.257 97 W C 2.306 178.793 176.519 -0.053 0.000 1.267 97 W CA 0.645 58.008 57.345 0.029 0.000 1.300 97 W CB -0.316 29.144 29.460 -0.001 0.000 1.120 97 W HN 0.101 nan 8.180 nan 0.000 0.618 98 G N -0.061 108.748 108.800 0.016 0.000 2.551 98 G HA2 0.030 3.986 3.960 -0.008 0.000 0.216 98 G HA3 0.030 3.986 3.960 -0.008 0.000 0.216 98 G C 0.499 175.242 174.900 -0.262 0.000 1.137 98 G CA -0.195 44.843 45.100 -0.105 0.000 0.798 98 G HN -0.036 nan 8.290 nan 0.000 0.536 99 L N 1.038 121.986 121.223 -0.459 0.000 2.426 99 L HA 0.192 4.527 4.340 -0.008 0.000 0.271 99 L C -0.092 176.199 176.870 -0.965 0.000 1.169 99 L CA -0.607 53.750 54.840 -0.805 0.000 0.836 99 L CB 1.112 42.432 42.059 -1.232 0.000 1.112 99 L HN -0.048 nan 8.230 nan 0.000 0.465 100 D N 2.826 122.750 120.400 -0.792 0.000 2.455 100 D HA 0.090 4.725 4.640 -0.008 0.000 0.234 100 D C -0.828 174.890 176.300 -0.969 0.000 1.224 100 D CA -0.152 53.454 54.000 -0.655 0.000 0.999 100 D CB 0.006 40.594 40.800 -0.353 0.000 1.072 100 D HN 0.121 nan 8.370 nan 0.000 0.514 101 W N 2.150 122.948 121.300 -0.837 0.000 2.238 101 W HA 0.309 4.965 4.660 -0.007 0.000 0.321 101 W C 0.618 176.834 176.519 -0.504 0.000 1.293 101 W CA -0.461 56.420 57.345 -0.774 0.000 1.204 101 W CB 0.551 29.506 29.460 -0.841 0.000 1.167 101 W HN 0.333 nan 8.180 nan 0.000 0.553 102 H N 0.605 119.822 119.070 0.245 0.000 2.572 102 H HA 0.200 4.751 4.556 -0.007 0.000 0.359 102 H C -0.376 175.095 175.328 0.238 0.000 1.134 102 H CA -1.300 54.888 56.048 0.233 0.000 1.187 102 H CB 1.256 31.139 29.762 0.202 0.000 1.597 102 H HN 0.301 nan 8.280 nan 0.000 0.524 103 Q N 1.003 120.997 119.800 0.323 0.000 2.368 103 Q HA 0.009 4.344 4.340 -0.008 0.000 0.331 103 Q C 0.836 176.951 176.000 0.190 0.000 1.086 103 Q CA 1.384 57.314 55.803 0.212 0.000 1.031 103 Q CB 0.400 29.233 28.738 0.158 0.000 1.125 103 Q HN 1.112 nan 8.270 nan 0.000 0.389 104 G N 2.739 111.622 108.800 0.139 0.000 2.199 104 G HA2 -0.211 3.744 3.960 -0.008 0.000 0.254 104 G HA3 -0.211 3.744 3.960 -0.008 0.000 0.254 104 G C -0.232 174.765 174.900 0.162 0.000 0.982 104 G CA 0.019 45.192 45.100 0.122 0.000 0.632 104 G HN 0.648 nan 8.290 nan 0.000 0.529 105 D N 0.873 121.404 120.400 0.220 0.000 2.382 105 D HA 0.452 5.087 4.640 -0.008 0.000 0.240 105 D C 0.530 176.908 176.300 0.130 0.000 1.146 105 D CA 0.519 54.685 54.000 0.277 0.000 0.897 105 D CB 1.106 42.133 40.800 0.377 0.000 1.197 105 D HN 0.615 nan 8.370 nan 0.000 0.432 106 E N 1.110 121.392 120.200 0.138 0.000 2.238 106 E HA 0.502 4.848 4.350 -0.008 0.000 0.267 106 E C -1.123 175.489 176.600 0.019 0.000 0.887 106 E CA -0.661 55.762 56.400 0.040 0.000 0.769 106 E CB 1.166 30.896 29.700 0.050 0.000 1.187 106 E HN 0.315 nan 8.360 nan 0.000 0.416 107 I N 4.798 125.334 120.570 -0.056 0.000 2.406 107 I HA 0.298 4.463 4.170 -0.008 0.000 0.290 107 I C -0.589 175.519 176.117 -0.015 0.000 0.999 107 I CA -0.789 60.478 61.300 -0.054 0.000 1.124 107 I CB 1.426 39.317 38.000 -0.181 0.000 1.289 107 I HN 0.441 nan 8.210 nan 0.000 0.441 108 L N 7.000 128.234 121.223 0.019 0.000 2.307 108 L HA 0.579 4.914 4.340 -0.008 0.000 0.284 108 L C -1.018 175.980 176.870 0.212 0.000 1.023 108 L CA -0.761 54.132 54.840 0.089 0.000 0.810 108 L CB 1.550 43.611 42.059 0.004 0.000 1.231 108 L HN 0.372 nan 8.230 nan 0.000 0.423 109 L N 1.529 122.900 121.223 0.247 0.000 2.388 109 L HA 0.522 4.858 4.340 -0.008 0.000 0.264 109 L C 0.512 177.377 176.870 -0.009 0.000 0.998 109 L CA -0.428 54.523 54.840 0.186 0.000 0.817 109 L CB 2.087 44.175 42.059 0.048 0.000 1.338 109 L HN 0.616 nan 8.230 nan 0.000 0.414 110 T N -2.977 111.340 114.554 -0.395 0.000 2.748 110 T HA 0.141 4.487 4.350 -0.008 0.000 0.304 110 T C 0.551 175.120 174.700 -0.219 0.000 1.041 110 T CA -0.162 61.401 62.100 -0.896 0.000 1.033 110 T CB 0.451 68.945 68.868 -0.622 0.000 0.995 110 T HN 0.728 nan 8.240 nan 0.000 0.536 111 D N -0.972 119.277 120.400 -0.251 0.000 2.352 111 D HA 0.096 4.731 4.640 -0.008 0.000 0.236 111 D C 0.415 176.619 176.300 -0.159 0.000 1.148 111 D CA -0.484 53.408 54.000 -0.179 0.000 0.844 111 D CB -1.087 39.591 40.800 -0.203 0.000 0.933 111 D HN 0.462 nan 8.370 nan 0.000 0.507 112 C N 0.779 120.029 119.300 -0.084 0.000 3.101 112 C HA 0.249 4.704 4.460 -0.008 0.000 0.253 112 C C 0.188 175.338 174.990 0.267 0.000 1.754 112 C CA -0.670 58.335 59.018 -0.022 0.000 1.756 112 C CB -0.507 27.150 27.740 -0.138 0.000 3.227 112 C HN 0.146 nan 8.230 nan 0.000 0.483 113 E N 0.850 121.205 120.200 0.257 0.000 2.318 113 E HA 0.177 4.523 4.350 -0.008 0.000 0.265 113 E C 0.028 176.819 176.600 0.319 0.000 1.069 113 E CA -0.100 56.487 56.400 0.312 0.000 0.893 113 E CB 0.382 30.185 29.700 0.171 0.000 1.076 113 E HN 0.454 nan 8.360 nan 0.000 0.414 114 H N 3.570 122.629 119.070 -0.018 0.000 2.848 114 H HA 0.001 4.552 4.556 -0.008 0.000 0.341 114 H C -1.413 173.819 175.328 -0.160 0.000 1.060 114 H CA -1.189 54.651 56.048 -0.347 0.000 1.444 114 H CB 1.062 30.523 29.762 -0.501 0.000 1.446 114 H HN 0.181 nan 8.280 nan 0.000 0.583 115 P HA -0.141 nan 4.420 nan 0.000 0.216 115 P C 1.334 178.613 177.300 -0.034 0.000 1.150 115 P CA 1.654 64.650 63.100 -0.173 0.000 0.843 115 P CB -0.109 31.446 31.700 -0.243 0.000 0.787 116 G N 0.140 109.008 108.800 0.114 0.000 2.408 116 G HA2 -0.186 3.770 3.960 -0.008 0.000 0.217 116 G HA3 -0.186 3.770 3.960 -0.008 0.000 0.217 116 G C 1.490 176.408 174.900 0.030 0.000 1.150 116 G CA 0.377 45.538 45.100 0.102 0.000 0.776 116 G HN 0.132 nan 8.290 nan 0.000 0.542 117 I N 1.171 121.760 120.570 0.032 0.000 2.286 117 I HA -0.004 4.161 4.170 -0.008 0.000 0.245 117 I C 2.755 178.822 176.117 -0.084 0.000 1.104 117 I CA 0.190 61.468 61.300 -0.038 0.000 1.397 117 I CB -1.054 36.930 38.000 -0.027 0.000 1.072 117 I HN 0.164 nan 8.210 nan 0.000 0.417 118 I N 1.008 121.544 120.570 -0.057 0.000 2.264 118 I HA -0.285 3.880 4.170 -0.008 0.000 0.248 118 I C 2.607 178.621 176.117 -0.172 0.000 1.111 118 I CA 1.380 62.611 61.300 -0.115 0.000 1.382 118 I CB -0.443 37.562 38.000 0.009 0.000 1.060 118 I HN 0.130 nan 8.210 nan 0.000 0.418 119 A N 0.797 123.563 122.820 -0.090 0.000 2.019 119 A HA -0.135 4.180 4.320 -0.008 0.000 0.219 119 A C 2.260 179.791 177.584 -0.089 0.000 1.164 119 A CA 1.317 53.311 52.037 -0.071 0.000 0.644 119 A CB -0.677 18.312 19.000 -0.018 0.000 0.805 119 A HN 0.404 nan 8.150 nan 0.000 0.449 120 I N -0.667 119.837 120.570 -0.110 0.000 2.233 120 I HA -0.177 3.989 4.170 -0.008 0.000 0.243 120 I C 2.275 178.208 176.117 -0.307 0.000 1.093 120 I CA 0.969 62.188 61.300 -0.136 0.000 1.380 120 I CB -0.399 37.514 38.000 -0.146 0.000 1.067 120 I HN 0.123 nan 8.210 nan 0.000 0.413 121 V N 0.661 120.357 119.914 -0.362 0.000 2.469 121 V HA -0.314 3.801 4.120 -0.008 0.000 0.251 121 V C 2.407 178.208 176.094 -0.489 0.000 1.064 121 V CA 1.855 63.854 62.300 -0.501 0.000 1.066 121 V CB -0.804 30.665 31.823 -0.590 0.000 0.667 121 V HN 0.500 nan 8.190 nan 0.000 0.461 122 Q N -0.395 119.171 119.800 -0.390 0.000 2.123 122 Q HA -0.071 4.264 4.340 -0.008 0.000 0.199 122 Q C 2.446 178.370 176.000 -0.126 0.000 0.966 122 Q CA 1.508 57.177 55.803 -0.222 0.000 0.845 122 Q CB -0.350 28.312 28.738 -0.127 0.000 0.907 122 Q HN 0.672 nan 8.270 nan 0.000 0.439 123 A N 1.017 123.769 122.820 -0.115 0.000 1.930 123 A HA -0.147 4.169 4.320 -0.008 0.000 0.217 123 A C 1.989 179.496 177.584 -0.128 0.000 1.175 123 A CA 0.951 52.982 52.037 -0.011 0.000 0.627 123 A CB -0.376 18.732 19.000 0.178 0.000 0.815 123 A HN 0.227 nan 8.150 nan 0.000 0.443 124 I N -0.068 120.263 120.570 -0.397 0.000 2.252 124 I HA -0.212 3.954 4.170 -0.008 0.000 0.245 124 I C 2.959 178.925 176.117 -0.252 0.000 1.102 124 I CA 1.383 62.386 61.300 -0.494 0.000 1.385 124 I CB -1.612 35.905 38.000 -0.804 0.000 1.064 124 I HN 0.362 nan 8.210 nan 0.000 0.414 125 A N 1.229 123.903 122.820 -0.244 0.000 1.883 125 A HA -0.186 4.130 4.320 -0.008 0.000 0.217 125 A C 2.587 180.142 177.584 -0.047 0.000 1.186 125 A CA 2.341 54.308 52.037 -0.117 0.000 0.624 125 A CB -0.888 18.118 19.000 0.010 0.000 0.822 125 A HN 0.423 nan 8.150 nan 0.000 0.444 126 A N -1.007 121.791 122.820 -0.037 0.000 1.933 126 A HA -0.151 4.165 4.320 -0.008 0.000 0.218 126 A C 2.284 179.841 177.584 -0.045 0.000 1.175 126 A CA 1.727 53.754 52.037 -0.018 0.000 0.628 126 A CB -0.403 18.599 19.000 0.002 0.000 0.814 126 A HN 0.528 nan 8.150 nan 0.000 0.444 127 R N -2.345 118.103 120.500 -0.085 0.000 2.127 127 R HA 0.097 4.432 4.340 -0.008 0.000 0.217 127 R C 0.714 176.765 176.300 -0.415 0.000 1.074 127 R CA 0.994 56.944 56.100 -0.251 0.000 0.991 127 R CB -0.037 30.083 30.300 -0.299 0.000 0.895 127 R HN 0.553 nan 8.270 nan 0.000 0.450 128 F N -1.193 118.753 119.950 -0.006 0.000 2.682 128 F HA 0.339 4.862 4.527 -0.008 0.000 0.308 128 F C 1.113 176.927 175.800 0.023 0.000 1.093 128 F CA 0.308 58.330 58.000 0.036 0.000 1.244 128 F CB 1.328 40.367 39.000 0.065 0.000 1.052 128 F HN 0.120 nan 8.300 nan 0.000 0.573 129 G N 2.234 111.099 108.800 0.107 0.000 2.225 129 G HA2 -0.304 3.651 3.960 -0.008 0.000 0.264 129 G HA3 -0.304 3.651 3.960 -0.008 0.000 0.264 129 G C 0.115 175.049 174.900 0.056 0.000 1.060 129 G CA 0.359 45.501 45.100 0.069 0.000 0.833 129 G HN 0.426 nan 8.290 nan 0.000 0.498 130 I N -1.676 118.890 120.570 -0.006 0.000 3.078 130 I HA 0.959 5.125 4.170 -0.008 0.000 0.318 130 I C 0.563 176.634 176.117 -0.076 0.000 1.016 130 I CA -0.306 60.947 61.300 -0.079 0.000 1.130 130 I CB 1.513 39.303 38.000 -0.349 0.000 1.397 130 I HN 0.420 nan 8.210 nan 0.000 0.570 131 T N 0.285 114.791 114.554 -0.080 0.000 2.906 131 T HA 0.764 5.110 4.350 -0.008 0.000 0.295 131 T C -0.988 173.675 174.700 -0.062 0.000 1.075 131 T CA -0.627 61.423 62.100 -0.084 0.000 1.005 131 T CB 1.498 70.307 68.868 -0.099 0.000 1.136 131 T HN 0.968 nan 8.240 nan 0.000 0.498 132 Y N -0.912 119.270 120.300 -0.198 0.000 2.562 132 Y HA 0.884 5.429 4.550 -0.008 0.000 0.345 132 Y C -0.885 174.843 175.900 -0.285 0.000 1.045 132 Y CA -1.416 56.529 58.100 -0.259 0.000 1.028 132 Y CB 1.620 39.874 38.460 -0.343 0.000 1.297 132 Y HN 0.884 nan 8.280 nan 0.000 0.463 133 R N 1.675 122.051 120.500 -0.206 0.000 2.774 133 R HA 0.623 4.959 4.340 -0.008 0.000 0.272 133 R C -1.992 174.178 176.300 -0.217 0.000 1.000 133 R CA -0.919 55.045 56.100 -0.227 0.000 0.906 133 R CB 2.262 32.555 30.300 -0.011 0.000 1.227 133 R HN 0.615 nan 8.270 nan 0.000 0.468 134 F N 1.789 121.834 119.950 0.159 0.000 2.450 134 F HA 0.477 4.999 4.527 -0.007 0.000 0.332 134 F C -0.086 175.767 175.800 0.088 0.000 1.093 134 F CA -0.865 57.203 58.000 0.113 0.000 1.003 134 F CB 0.950 39.968 39.000 0.029 0.000 1.151 134 F HN 0.301 nan 8.300 nan 0.000 0.474 135 F N 1.257 121.185 119.950 -0.037 0.000 2.450 135 F HA 0.651 5.174 4.527 -0.007 0.000 0.332 135 F C -2.871 172.845 175.800 -0.139 0.000 1.093 135 F CA -4.229 53.528 58.000 -0.405 0.000 1.003 135 F CB 0.220 38.849 39.000 -0.619 0.000 1.151 135 F HN 0.121 nan 8.300 nan 0.000 0.474 136 P HA 0.114 nan 4.420 nan 0.000 0.274 136 P C 0.085 177.344 177.300 -0.068 0.000 1.291 136 P CA -0.017 63.049 63.100 -0.056 0.000 0.815 136 P CB 1.630 33.341 31.700 0.018 0.000 0.897 137 V N 3.646 123.463 119.914 -0.161 0.000 3.379 137 V HA -0.007 4.109 4.120 -0.008 0.000 0.249 137 V C 2.533 178.574 176.094 -0.089 0.000 1.184 137 V CA 1.356 63.586 62.300 -0.118 0.000 1.106 137 V CB -0.727 30.971 31.823 -0.209 0.000 0.826 137 V HN 0.420 nan 8.190 nan 0.000 0.465 138 A N 1.177 123.928 122.820 -0.114 0.000 1.903 138 A HA -0.249 4.066 4.320 -0.008 0.000 0.219 138 A C 2.309 179.852 177.584 -0.067 0.000 1.191 138 A CA 2.462 54.435 52.037 -0.106 0.000 0.638 138 A CB -0.828 18.097 19.000 -0.124 0.000 0.823 138 A HN 0.647 nan 8.150 nan 0.000 0.451 139 A N -0.612 122.180 122.820 -0.047 0.000 2.178 139 A HA 0.019 4.334 4.320 -0.008 0.000 0.218 139 A C 1.990 179.568 177.584 -0.009 0.000 1.157 139 A CA 1.979 54.003 52.037 -0.022 0.000 0.689 139 A CB -1.101 17.894 19.000 -0.008 0.000 0.787 139 A HN 0.876 nan 8.150 nan 0.000 0.465 140 T N -2.935 111.613 114.554 -0.010 0.000 3.188 140 T HA 0.194 4.540 4.350 -0.008 0.000 0.250 140 T C 1.350 176.048 174.700 -0.003 0.000 1.077 140 T CA 0.477 62.580 62.100 0.004 0.000 0.967 140 T CB -0.200 68.680 68.868 0.020 0.000 1.006 140 T HN 0.170 nan 8.240 nan 0.000 0.552 141 L N 1.810 123.024 121.223 -0.015 0.000 2.012 141 L HA 0.065 4.401 4.340 -0.008 0.000 0.210 141 L C 1.556 178.422 176.870 -0.006 0.000 1.073 141 L CA 1.813 56.643 54.840 -0.017 0.000 0.748 141 L CB -0.557 41.488 42.059 -0.023 0.000 0.891 141 L HN 0.226 nan 8.230 nan 0.000 0.431 142 N N -1.327 117.376 118.700 0.005 0.000 2.250 142 N HA 0.096 4.831 4.740 -0.008 0.000 0.190 142 N C -0.150 175.369 175.510 0.015 0.000 1.116 142 N CA 0.357 53.415 53.050 0.014 0.000 0.881 142 N CB 0.603 39.108 38.487 0.029 0.000 1.006 142 N HN 0.601 nan 8.380 nan 0.000 0.491 143 Q N -1.461 118.347 119.800 0.014 0.000 2.707 143 Q HA 0.640 4.976 4.340 -0.008 0.000 0.307 143 Q C 0.134 176.146 176.000 0.020 0.000 0.934 143 Q CA -0.515 55.298 55.803 0.017 0.000 0.753 143 Q CB 0.819 29.568 28.738 0.018 0.000 1.478 143 Q HN 0.003 nan 8.270 nan 0.000 0.458 144 G N 0.121 108.936 108.800 0.024 0.000 2.698 144 G HA2 0.076 4.031 3.960 -0.008 0.000 0.233 144 G HA3 0.076 4.031 3.960 -0.008 0.000 0.233 144 G C -1.326 173.594 174.900 0.034 0.000 1.352 144 G CA -0.053 45.066 45.100 0.031 0.000 0.879 144 G HN 0.984 nan 8.290 nan 0.000 0.567 145 D N -0.684 119.743 120.400 0.045 0.000 2.616 145 D HA 0.630 5.265 4.640 -0.008 0.000 0.238 145 D C 0.959 177.301 176.300 0.070 0.000 1.354 145 D CA 0.551 54.580 54.000 0.050 0.000 0.970 145 D CB 1.151 41.977 40.800 0.044 0.000 1.369 145 D HN 0.945 nan 8.370 nan 0.000 0.585 146 A N 3.101 125.968 122.820 0.079 0.000 1.969 146 A HA 0.064 4.379 4.320 -0.008 0.000 0.218 146 A C 2.010 179.676 177.584 0.136 0.000 1.169 146 A CA 1.818 53.930 52.037 0.126 0.000 0.635 146 A CB -0.231 18.842 19.000 0.122 0.000 0.810 146 A HN 0.589 nan 8.150 nan 0.000 0.445 147 A N -0.077 122.794 122.820 0.085 0.000 1.898 147 A HA 0.191 4.506 4.320 -0.008 0.000 0.216 147 A C 2.476 180.080 177.584 0.033 0.000 1.181 147 A CA 1.925 53.992 52.037 0.050 0.000 0.620 147 A CB -0.907 18.115 19.000 0.036 0.000 0.819 147 A HN 0.978 nan 8.150 nan 0.000 0.442 148 A N -0.570 122.278 122.820 0.048 0.000 1.898 148 A HA 0.031 4.346 4.320 -0.008 0.000 0.216 148 A C 2.187 179.811 177.584 0.067 0.000 1.181 148 A CA 1.654 53.719 52.037 0.047 0.000 0.620 148 A CB -0.893 18.136 19.000 0.048 0.000 0.819 148 A HN 0.380 nan 8.150 nan 0.000 0.442 149 V N -0.205 119.769 119.914 0.099 0.000 2.407 149 V HA -0.227 3.888 4.120 -0.008 0.000 0.248 149 V C 2.479 178.638 176.094 0.109 0.000 1.055 149 V CA 1.920 64.314 62.300 0.157 0.000 1.049 149 V CB -0.745 31.195 31.823 0.195 0.000 0.662 149 V HN 0.585 nan 8.190 nan 0.000 0.455 150 L N 0.874 122.075 121.223 -0.036 0.000 2.027 150 L HA -0.019 4.317 4.340 -0.008 0.000 0.206 150 L C 2.502 179.273 176.870 -0.165 0.000 1.074 150 L CA 2.294 56.930 54.840 -0.341 0.000 0.745 150 L CB -1.087 40.745 42.059 -0.378 0.000 0.898 150 L HN 0.209 nan 8.230 nan 0.000 0.433 151 A N -0.453 122.329 122.820 -0.063 0.000 1.892 151 A HA -0.301 4.014 4.320 -0.008 0.000 0.218 151 A C 2.229 179.818 177.584 0.008 0.000 1.188 151 A CA 2.075 54.098 52.037 -0.024 0.000 0.631 151 A CB -1.064 17.941 19.000 0.009 0.000 0.822 151 A HN 0.643 nan 8.150 nan 0.000 0.447 152 N N -1.504 117.226 118.700 0.049 0.000 2.609 152 N HA -0.122 4.613 4.740 -0.008 0.000 0.190 152 N C 0.910 176.402 175.510 -0.030 0.000 1.157 152 N CA 0.907 53.976 53.050 0.032 0.000 0.918 152 N CB -0.098 38.417 38.487 0.046 0.000 0.978 152 N HN 0.700 nan 8.380 nan 0.000 0.448 153 H N -1.131 117.890 119.070 -0.080 0.000 2.729 153 H HA 0.247 4.799 4.556 -0.007 0.000 0.263 153 H C -0.219 175.036 175.328 -0.121 0.000 0.961 153 H CA -0.404 55.593 56.048 -0.087 0.000 1.217 153 H CB 0.352 30.050 29.762 -0.107 0.000 1.447 153 H HN 0.010 nan 8.280 nan 0.000 0.496 154 L N 1.356 122.536 121.223 -0.072 0.000 2.540 154 L HA 0.261 4.597 4.340 -0.008 0.000 0.276 154 L C 1.095 177.934 176.870 -0.051 0.000 1.212 154 L CA 0.737 55.460 54.840 -0.194 0.000 0.893 154 L CB 0.169 42.013 42.059 -0.357 0.000 1.138 154 L HN 0.335 nan 8.230 nan 0.000 0.491 155 G N 4.094 112.882 108.800 -0.019 0.000 3.015 155 G HA2 0.569 4.524 3.960 -0.008 0.000 0.281 155 G HA3 0.569 4.524 3.960 -0.008 0.000 0.281 155 G C -2.273 172.774 174.900 0.245 0.000 1.386 155 G CA -0.393 44.784 45.100 0.128 0.000 0.959 155 G HN 0.453 nan 8.290 nan 0.000 0.522 156 P HA -0.022 nan 4.420 nan 0.000 0.219 156 P C 0.900 178.285 177.300 0.143 0.000 1.150 156 P CA 1.007 64.189 63.100 0.136 0.000 0.814 156 P CB 0.387 32.113 31.700 0.044 0.000 0.787 157 K N -0.586 119.899 120.400 0.142 0.000 2.374 157 K HA 0.130 4.446 4.320 -0.008 0.000 0.196 157 K C 0.469 177.229 176.600 0.267 0.000 1.023 157 K CA 0.227 56.634 56.287 0.201 0.000 1.103 157 K CB -0.294 32.298 32.500 0.153 0.000 0.848 157 K HN 0.116 nan 8.250 nan 0.000 0.528 158 T N 1.894 116.554 114.554 0.177 0.000 2.829 158 T HA 0.059 4.404 4.350 -0.008 0.000 0.293 158 T C 1.173 175.976 174.700 0.172 0.000 0.970 158 T CA 0.353 62.518 62.100 0.107 0.000 1.168 158 T CB 1.277 70.123 68.868 -0.036 0.000 0.911 158 T HN 0.211 nan 8.240 nan 0.000 0.535 159 R N 2.167 122.737 120.500 0.117 0.000 2.257 159 R HA 0.417 4.752 4.340 -0.008 0.000 0.195 159 R C -0.132 176.161 176.300 -0.013 0.000 0.921 159 R CA 0.042 56.126 56.100 -0.027 0.000 1.069 159 R CB 0.346 30.449 30.300 -0.329 0.000 1.115 159 R HN 0.498 nan 8.270 nan 0.000 0.571 160 L N 0.557 121.820 121.223 0.067 0.000 2.472 160 L HA 0.471 4.806 4.340 -0.008 0.000 0.260 160 L C -1.725 175.171 176.870 0.044 0.000 0.963 160 L CA -0.783 54.097 54.840 0.067 0.000 0.829 160 L CB 2.506 44.652 42.059 0.145 0.000 1.348 160 L HN -0.272 nan 8.230 nan 0.000 0.408 161 V N 5.426 125.361 119.914 0.034 0.000 2.495 161 V HA 0.544 4.659 4.120 -0.008 0.000 0.298 161 V C -0.211 175.930 176.094 0.078 0.000 1.031 161 V CA -0.368 61.962 62.300 0.050 0.000 0.871 161 V CB 1.735 33.561 31.823 0.005 0.000 0.988 161 V HN 0.571 nan 8.190 nan 0.000 0.432 162 I N 6.512 127.145 120.570 0.105 0.000 2.378 162 I HA 0.634 4.799 4.170 -0.008 0.000 0.291 162 I C -0.844 175.331 176.117 0.097 0.000 0.992 162 I CA -0.622 60.714 61.300 0.060 0.000 1.154 162 I CB 1.659 39.662 38.000 0.005 0.000 1.315 162 I HN 0.535 nan 8.210 nan 0.000 0.448 163 L N 2.776 124.035 121.223 0.059 0.000 2.465 163 L HA 0.653 4.988 4.340 -0.008 0.000 0.257 163 L C -0.788 176.100 176.870 0.030 0.000 0.988 163 L CA -0.477 54.399 54.840 0.060 0.000 0.827 163 L CB 2.025 44.150 42.059 0.110 0.000 1.397 163 L HN 0.268 nan 8.230 nan 0.000 0.410 164 S N -0.183 115.556 115.700 0.066 0.000 2.475 164 S HA 0.294 4.759 4.470 -0.008 0.000 0.281 164 S C 0.719 175.398 174.600 0.132 0.000 1.198 164 S CA -0.161 58.096 58.200 0.096 0.000 1.063 164 S CB 0.298 63.613 63.200 0.191 0.000 0.972 164 S HN 0.923 nan 8.310 nan 0.000 0.486 165 H N 2.904 121.973 119.070 -0.001 0.000 2.353 165 H HA 0.143 4.695 4.556 -0.007 0.000 0.300 165 H C 0.300 175.657 175.328 0.047 0.000 1.090 165 H CA 0.904 56.977 56.048 0.042 0.000 1.327 165 H CB 0.211 30.036 29.762 0.104 0.000 1.383 165 H HN 0.327 nan 8.280 nan 0.000 0.508 166 L N 2.281 123.576 121.223 0.121 0.000 2.343 166 L HA 0.269 4.604 4.340 -0.008 0.000 0.278 166 L C -0.981 175.943 176.870 0.090 0.000 0.996 166 L CA -0.629 54.226 54.840 0.025 0.000 0.831 166 L CB 1.506 43.523 42.059 -0.070 0.000 1.232 166 L HN 0.206 nan 8.230 nan 0.000 0.413 167 L N 5.103 126.356 121.223 0.049 0.000 2.462 167 L HA -0.034 4.302 4.340 -0.008 0.000 0.272 167 L C 1.193 178.061 176.870 -0.003 0.000 1.166 167 L CA -0.026 54.824 54.840 0.017 0.000 0.880 167 L CB 0.466 42.465 42.059 -0.100 0.000 1.142 167 L HN 0.816 nan 8.230 nan 0.000 0.473 168 W N 3.814 125.147 121.300 0.055 0.000 2.519 168 W HA -0.100 4.555 4.660 -0.008 0.000 0.266 168 W C 1.328 177.881 176.519 0.055 0.000 1.253 168 W CA 0.819 58.214 57.345 0.083 0.000 1.274 168 W CB -0.791 28.743 29.460 0.123 0.000 1.114 168 W HN 0.769 nan 8.180 nan 0.000 0.596 169 N N 1.704 119.720 118.700 -1.141 0.000 2.368 169 N HA -0.121 4.615 4.740 -0.008 0.000 0.178 169 N C 1.581 176.822 175.510 -0.447 0.000 1.021 169 N CA 2.703 55.165 53.050 -0.980 0.000 0.875 169 N CB -1.189 36.473 38.487 -1.376 0.000 1.020 169 N HN 0.179 nan 8.380 nan 0.000 0.433 170 T N -5.045 109.299 114.554 -0.350 0.000 3.015 170 T HA 0.390 4.735 4.350 -0.008 0.000 0.250 170 T C 1.402 176.041 174.700 -0.102 0.000 1.057 170 T CA 0.693 62.680 62.100 -0.189 0.000 1.066 170 T CB -0.148 68.623 68.868 -0.162 0.000 0.959 170 T HN 0.460 nan 8.240 nan 0.000 0.488 171 G N 1.195 109.940 108.800 -0.091 0.000 2.157 171 G HA2 -0.263 3.693 3.960 -0.008 0.000 0.248 171 G HA3 -0.263 3.693 3.960 -0.008 0.000 0.248 171 G C -0.156 174.717 174.900 -0.045 0.000 0.979 171 G CA 0.199 45.276 45.100 -0.038 0.000 0.650 171 G HN 0.899 nan 8.290 nan 0.000 0.529 172 Q N 0.291 120.060 119.800 -0.053 0.000 2.314 172 Q HA 0.491 4.827 4.340 -0.008 0.000 0.258 172 Q C -0.043 175.947 176.000 -0.016 0.000 0.954 172 Q CA -0.364 55.416 55.803 -0.037 0.000 0.890 172 Q CB 1.022 29.738 28.738 -0.036 0.000 1.210 172 Q HN 0.220 nan 8.270 nan 0.000 0.410 173 V N 6.434 126.343 119.914 -0.008 0.000 2.334 173 V HA 0.195 4.310 4.120 -0.008 0.000 0.267 173 V C 0.232 176.369 176.094 0.071 0.000 1.040 173 V CA -0.423 61.884 62.300 0.012 0.000 0.866 173 V CB 0.660 32.469 31.823 -0.024 0.000 1.019 173 V HN 0.759 nan 8.190 nan 0.000 0.468 174 L N 7.828 129.129 121.223 0.130 0.000 2.456 174 L HA 0.253 4.588 4.340 -0.008 0.000 0.272 174 L C -1.573 175.388 176.870 0.153 0.000 1.189 174 L CA -1.371 53.547 54.840 0.129 0.000 0.846 174 L CB 0.684 42.820 42.059 0.129 0.000 1.111 174 L HN 0.438 nan 8.230 nan 0.000 0.475 175 P HA -0.024 nan 4.420 nan 0.000 0.256 175 P C 0.564 177.899 177.300 0.058 0.000 1.688 175 P CA -0.194 62.954 63.100 0.081 0.000 1.162 175 P CB 0.691 32.426 31.700 0.059 0.000 1.870 176 L N 4.162 125.410 121.223 0.043 0.000 2.017 176 L HA -0.155 4.180 4.340 -0.008 0.000 0.208 176 L C 2.464 179.318 176.870 -0.027 0.000 1.073 176 L CA 2.295 57.100 54.840 -0.058 0.000 0.745 176 L CB -1.387 40.492 42.059 -0.300 0.000 0.894 176 L HN 0.269 nan 8.230 nan 0.000 0.432 177 A N -0.587 122.233 122.820 0.001 0.000 1.859 177 A HA -0.284 4.031 4.320 -0.008 0.000 0.217 177 A C 2.138 179.725 177.584 0.005 0.000 1.198 177 A CA 2.117 54.157 52.037 0.006 0.000 0.629 177 A CB -0.860 18.152 19.000 0.019 0.000 0.830 177 A HN 0.617 nan 8.150 nan 0.000 0.446 178 E N -0.484 119.724 120.200 0.014 0.000 2.070 178 E HA -0.197 4.148 4.350 -0.008 0.000 0.197 178 E C 1.919 178.523 176.600 0.008 0.000 1.004 178 E CA 1.401 57.810 56.400 0.014 0.000 0.805 178 E CB -0.365 29.348 29.700 0.022 0.000 0.744 178 E HN 0.706 nan 8.360 nan 0.000 0.451 179 I N 0.589 121.165 120.570 0.010 0.000 2.361 179 I HA -0.260 3.905 4.170 -0.008 0.000 0.251 179 I C 2.351 178.457 176.117 -0.017 0.000 1.133 179 I CA 0.587 61.888 61.300 0.002 0.000 1.413 179 I CB -0.120 37.894 38.000 0.023 0.000 1.073 179 I HN 0.194 nan 8.210 nan 0.000 0.424 180 M N 0.273 119.861 119.600 -0.020 0.000 2.077 180 M HA -0.129 4.347 4.480 -0.008 0.000 0.261 180 M C 2.692 178.978 176.300 -0.024 0.000 1.070 180 M CA 1.953 57.235 55.300 -0.031 0.000 1.125 180 M CB -1.371 31.208 32.600 -0.035 0.000 1.339 180 M HN 0.268 nan 8.290 nan 0.000 0.409 181 A N 0.033 122.845 122.820 -0.013 0.000 1.892 181 A HA -0.127 4.189 4.320 -0.008 0.000 0.218 181 A C 2.463 180.047 177.584 -0.001 0.000 1.188 181 A CA 2.060 54.093 52.037 -0.006 0.000 0.631 181 A CB -1.160 17.840 19.000 -0.000 0.000 0.822 181 A HN 0.291 nan 8.150 nan 0.000 0.447 182 V N -0.790 119.122 119.914 -0.004 0.000 2.252 182 V HA -0.379 3.736 4.120 -0.008 0.000 0.249 182 V C 2.677 178.771 176.094 0.001 0.000 1.056 182 V CA 2.311 64.610 62.300 -0.002 0.000 1.022 182 V CB -1.039 30.772 31.823 -0.020 0.000 0.641 182 V HN 0.731 nan 8.190 nan 0.000 0.445 183 C N -0.578 118.707 119.300 -0.024 0.000 2.435 183 C HA -0.075 4.381 4.460 -0.008 0.000 0.279 183 C C 2.837 177.837 174.990 0.017 0.000 1.321 183 C CA 0.453 59.454 59.018 -0.028 0.000 1.752 183 C CB -1.232 26.476 27.740 -0.052 0.000 1.959 183 C HN 0.475 nan 8.230 nan 0.000 0.500 184 R N 0.863 121.367 120.500 0.007 0.000 2.073 184 R HA -0.031 4.304 4.340 -0.008 0.000 0.229 184 R C 2.590 178.907 176.300 0.029 0.000 1.120 184 R CA 1.664 57.769 56.100 0.008 0.000 0.967 184 R CB -1.012 29.280 30.300 -0.013 0.000 0.862 184 R HN 0.600 nan 8.270 nan 0.000 0.436 185 R N 1.289 121.811 120.500 0.035 0.000 2.148 185 R HA -0.077 4.258 4.340 -0.008 0.000 0.227 185 R C 1.238 177.573 176.300 0.057 0.000 1.103 185 R CA 1.196 57.317 56.100 0.034 0.000 0.983 185 R CB -1.540 28.776 30.300 0.028 0.000 0.874 185 R HN 0.431 nan 8.270 nan 0.000 0.451 186 H N 1.113 120.173 119.070 -0.017 0.000 2.972 186 H HA 0.062 4.613 4.556 -0.007 0.000 0.343 186 H C -0.815 174.507 175.328 -0.011 0.000 1.054 186 H CA 0.773 56.812 56.048 -0.014 0.000 1.412 186 H CB 0.476 30.230 29.762 -0.014 0.000 1.385 186 H HN 0.524 nan 8.280 nan 0.000 0.600 187 Q N 3.614 123.100 119.800 -0.524 0.000 2.401 187 Q HA 0.389 4.724 4.340 -0.008 0.000 0.260 187 Q C -0.374 175.307 176.000 -0.532 0.000 1.034 187 Q CA -0.634 54.956 55.803 -0.355 0.000 0.737 187 Q CB 1.954 30.562 28.738 -0.217 0.000 1.227 187 Q HN 0.842 nan 8.270 nan 0.000 0.488 188 G N 0.979 109.620 108.800 -0.266 0.000 3.135 188 G HA2 0.150 4.106 3.960 -0.008 0.000 0.278 188 G HA3 0.150 4.106 3.960 -0.008 0.000 0.278 188 G C 0.159 175.039 174.900 -0.034 0.000 1.302 188 G CA -0.466 44.583 45.100 -0.085 0.000 0.880 188 G HN 0.379 nan 8.290 nan 0.000 0.574 189 N N -1.180 117.495 118.700 -0.041 0.000 2.244 189 N HA 0.055 4.791 4.740 -0.008 0.000 0.183 189 N C -0.305 175.011 175.510 -0.323 0.000 1.016 189 N CA 0.960 53.873 53.050 -0.228 0.000 0.866 189 N CB -0.169 38.108 38.487 -0.351 0.000 0.980 189 N HN 0.457 nan 8.380 nan 0.000 0.430 190 Y N -0.846 119.492 120.300 0.063 0.000 2.524 190 Y HA 0.454 4.999 4.550 -0.007 0.000 0.344 190 Y C -2.179 173.750 175.900 0.048 0.000 1.012 190 Y CA -2.578 55.548 58.100 0.044 0.000 1.068 190 Y CB 1.613 40.095 38.460 0.036 0.000 1.249 190 Y HN -0.189 nan 8.280 nan 0.000 0.468 191 P HA 0.120 nan 4.420 nan 0.000 0.276 191 P C -0.941 176.418 177.300 0.098 0.000 1.264 191 P CA -0.184 62.982 63.100 0.109 0.000 0.769 191 P CB 0.578 32.310 31.700 0.054 0.000 0.840 192 V N 6.001 125.970 119.914 0.092 0.000 2.479 192 V HA 0.103 4.218 4.120 -0.008 0.000 0.281 192 V C 0.903 176.994 176.094 -0.006 0.000 1.031 192 V CA 0.178 62.500 62.300 0.037 0.000 1.038 192 V CB -0.238 31.578 31.823 -0.011 0.000 0.981 192 V HN 0.439 nan 8.190 nan 0.000 0.478 193 R N 3.536 124.035 120.500 -0.002 0.000 2.604 193 R HA 0.657 4.993 4.340 -0.008 0.000 0.287 193 R C -0.960 175.371 176.300 0.051 0.000 0.970 193 R CA -0.767 55.338 56.100 0.009 0.000 0.946 193 R CB 1.953 32.305 30.300 0.088 0.000 1.127 193 R HN 0.447 nan 8.270 nan 0.000 0.473 194 V N 4.109 124.044 119.914 0.034 0.000 2.378 194 V HA 0.288 4.404 4.120 -0.008 0.000 0.288 194 V C -0.474 175.705 176.094 0.142 0.000 1.016 194 V CA -0.975 61.360 62.300 0.058 0.000 0.840 194 V CB 1.625 33.446 31.823 -0.003 0.000 0.994 194 V HN 0.483 nan 8.190 nan 0.000 0.431 195 L N 7.533 128.848 121.223 0.153 0.000 2.257 195 L HA 0.625 4.960 4.340 -0.008 0.000 0.290 195 L C -0.364 176.499 176.870 -0.011 0.000 1.044 195 L CA 0.305 55.220 54.840 0.125 0.000 0.810 195 L CB 1.361 43.413 42.059 -0.011 0.000 1.193 195 L HN 0.424 nan 8.230 nan 0.000 0.425 196 V N 4.604 124.459 119.914 -0.098 0.000 2.394 196 V HA 0.304 4.420 4.120 -0.008 0.000 0.282 196 V C -0.243 175.648 176.094 -0.337 0.000 1.031 196 V CA -0.670 61.462 62.300 -0.279 0.000 0.881 196 V CB 1.360 32.841 31.823 -0.569 0.000 0.982 196 V HN 0.746 nan 8.190 nan 0.000 0.451 197 D N 4.124 124.404 120.400 -0.200 0.000 2.380 197 D HA 0.255 4.891 4.640 -0.008 0.000 0.230 197 D C 0.822 177.052 176.300 -0.117 0.000 1.154 197 D CA -0.158 53.770 54.000 -0.120 0.000 0.859 197 D CB 1.612 42.390 40.800 -0.036 0.000 1.045 197 D HN 0.672 nan 8.370 nan 0.000 0.495 198 G N 2.740 111.479 108.800 -0.102 0.000 3.609 198 G HA2 0.307 4.262 3.960 -0.008 0.000 0.280 198 G HA3 0.307 4.262 3.960 -0.008 0.000 0.280 198 G C 1.220 176.270 174.900 0.251 0.000 1.155 198 G CA 0.312 45.476 45.100 0.107 0.000 0.876 198 G HN 0.558 nan 8.290 nan 0.000 0.535 199 A N 0.492 123.413 122.820 0.169 0.000 1.892 199 A HA -0.143 4.172 4.320 -0.008 0.000 0.218 199 A C 2.346 180.082 177.584 0.253 0.000 1.188 199 A CA 1.521 53.668 52.037 0.183 0.000 0.631 199 A CB -0.067 18.981 19.000 0.081 0.000 0.822 199 A HN 0.362 nan 8.150 nan 0.000 0.447 200 Q N -0.408 119.527 119.800 0.225 0.000 2.297 200 Q HA -0.025 4.310 4.340 -0.008 0.000 0.203 200 Q C 2.456 178.372 176.000 -0.138 0.000 0.931 200 Q CA 1.458 57.375 55.803 0.190 0.000 0.885 200 Q CB -0.483 28.378 28.738 0.205 0.000 0.991 200 Q HN 0.823 nan 8.270 nan 0.000 0.498 201 S N 1.192 116.876 115.700 -0.028 0.000 2.357 201 S HA 0.088 4.553 4.470 -0.008 0.000 0.221 201 S C 1.261 175.814 174.600 -0.077 0.000 1.031 201 S CA 0.442 58.582 58.200 -0.100 0.000 0.982 201 S CB -0.467 62.768 63.200 0.058 0.000 0.853 201 S HN 0.296 nan 8.310 nan 0.000 0.458 202 A N 1.285 124.180 122.820 0.124 0.000 2.524 202 A HA 0.501 4.816 4.320 -0.008 0.000 0.250 202 A C 1.511 178.773 177.584 -0.538 0.000 1.078 202 A CA 0.268 52.327 52.037 0.036 0.000 0.761 202 A CB -1.133 18.105 19.000 0.397 0.000 1.012 202 A HN 1.664 nan 8.150 nan 0.000 0.500 203 G N 1.230 109.530 108.800 -0.833 0.000 2.195 203 G HA2 -0.263 3.693 3.960 -0.008 0.000 0.246 203 G HA3 -0.263 3.693 3.960 -0.008 0.000 0.246 203 G C 1.072 175.902 174.900 -0.117 0.000 0.984 203 G CA 1.183 45.738 45.100 -0.908 0.000 0.633 203 G HN 2.085 nan 8.290 nan 0.000 0.525 204 S N -0.999 114.533 115.700 -0.280 0.000 3.039 204 S HA 0.520 4.985 4.470 -0.008 0.000 0.251 204 S C 0.905 175.422 174.600 -0.138 0.000 1.064 204 S CA 0.190 58.207 58.200 -0.304 0.000 0.822 204 S CB 0.231 62.829 63.200 -1.004 0.000 0.802 204 S HN 0.494 nan 8.310 nan 0.000 0.519 205 L N 3.987 125.066 121.223 -0.240 0.000 2.371 205 L HA 0.463 4.798 4.340 -0.008 0.000 0.272 205 L C -2.424 174.285 176.870 -0.267 0.000 1.124 205 L CA -2.194 52.445 54.840 -0.334 0.000 0.816 205 L CB 0.502 42.324 42.059 -0.396 0.000 1.129 205 L HN 0.190 nan 8.230 nan 0.000 0.448 206 P HA 0.205 nan 4.420 nan 0.000 0.276 206 P C -1.110 176.073 177.300 -0.195 0.000 1.243 206 P CA 0.015 62.979 63.100 -0.226 0.000 0.768 206 P CB 0.817 32.376 31.700 -0.234 0.000 0.856 207 L N 3.635 124.749 121.223 -0.182 0.000 2.376 207 L HA 0.454 4.789 4.340 -0.008 0.000 0.275 207 L C 0.003 176.660 176.870 -0.355 0.000 0.987 207 L CA -0.405 54.306 54.840 -0.216 0.000 0.828 207 L CB 2.152 44.092 42.059 -0.198 0.000 1.249 207 L HN 0.286 nan 8.230 nan 0.000 0.409 208 D N 3.086 123.312 120.400 -0.289 0.000 2.542 208 D HA 0.251 4.887 4.640 -0.008 0.000 0.252 208 D C 0.035 176.265 176.300 -0.117 0.000 1.222 208 D CA -0.373 53.474 54.000 -0.256 0.000 0.895 208 D CB 1.055 41.778 40.800 -0.127 0.000 1.207 208 D HN 0.342 nan 8.370 nan 0.000 0.558 209 F N 1.835 121.683 119.950 -0.170 0.000 2.769 209 F HA -0.007 4.516 4.527 -0.008 0.000 0.304 209 F C 2.230 177.965 175.800 -0.109 0.000 1.158 209 F CA -0.194 57.663 58.000 -0.238 0.000 1.398 209 F CB 0.383 39.018 39.000 -0.609 0.000 1.094 209 F HN 0.287 nan 8.300 nan 0.000 0.553 210 S N 0.172 115.916 115.700 0.075 0.000 2.499 210 S HA 0.068 4.533 4.470 -0.008 0.000 0.225 210 S C 2.071 176.702 174.600 0.053 0.000 1.050 210 S CA 0.467 58.703 58.200 0.060 0.000 0.928 210 S CB -0.087 63.126 63.200 0.020 0.000 0.803 210 S HN 0.308 nan 8.310 nan 0.000 0.506 211 R N 0.240 120.762 120.500 0.037 0.000 2.237 211 R HA 0.622 4.957 4.340 -0.008 0.000 0.195 211 R C 0.583 176.910 176.300 0.045 0.000 0.956 211 R CA 0.658 56.775 56.100 0.027 0.000 1.029 211 R CB -0.855 29.446 30.300 0.001 0.000 0.972 211 R HN 0.481 nan 8.270 nan 0.000 0.493 212 L N 1.230 122.500 121.223 0.080 0.000 2.333 212 L HA 0.644 4.980 4.340 -0.008 0.000 0.280 212 L C -0.246 176.686 176.870 0.104 0.000 1.004 212 L CA -0.750 54.147 54.840 0.095 0.000 0.820 212 L CB 1.806 43.953 42.059 0.147 0.000 1.247 212 L HN 0.387 nan 8.230 nan 0.000 0.416 213 E N 5.065 125.298 120.200 0.054 0.000 2.109 213 E HA 0.620 4.966 4.350 -0.008 0.000 0.278 213 E C -0.819 175.769 176.600 -0.020 0.000 0.954 213 E CA -0.085 56.340 56.400 0.041 0.000 0.779 213 E CB 1.118 30.826 29.700 0.014 0.000 1.093 213 E HN 0.861 nan 8.360 nan 0.000 0.401 214 V N -1.019 118.874 119.914 -0.036 0.000 3.001 214 V HA 0.641 4.757 4.120 -0.008 0.000 0.314 214 V C -0.114 175.930 176.094 -0.082 0.000 1.099 214 V CA -0.788 61.454 62.300 -0.096 0.000 0.989 214 V CB 2.302 34.014 31.823 -0.185 0.000 1.040 214 V HN 0.549 nan 8.190 nan 0.000 0.434 215 D N 0.282 120.541 120.400 -0.234 0.000 2.214 215 D HA 0.171 4.806 4.640 -0.008 0.000 0.217 215 D C -0.366 175.481 176.300 -0.755 0.000 0.973 215 D CA 1.946 55.597 54.000 -0.581 0.000 0.880 215 D CB 0.107 40.457 40.800 -0.750 0.000 1.031 215 D HN 0.704 nan 8.370 nan 0.000 0.468 216 Y N -1.421 118.845 120.300 -0.056 0.000 2.457 216 Y HA 0.466 5.011 4.550 -0.008 0.000 0.343 216 Y C -1.178 174.746 175.900 0.039 0.000 0.994 216 Y CA -1.194 56.870 58.100 -0.061 0.000 1.031 216 Y CB 1.749 40.135 38.460 -0.123 0.000 1.246 216 Y HN -0.183 nan 8.280 nan 0.000 0.449 217 Y N 1.745 122.118 120.300 0.121 0.000 2.317 217 Y HA 0.718 5.264 4.550 -0.008 0.000 0.325 217 Y C -0.800 175.209 175.900 0.183 0.000 1.066 217 Y CA -0.926 57.234 58.100 0.099 0.000 1.203 217 Y CB 1.074 39.489 38.460 -0.076 0.000 1.127 217 Y HN 0.833 nan 8.280 nan 0.000 0.451 218 A N 6.149 129.045 122.820 0.127 0.000 2.309 218 A HA 0.755 5.070 4.320 -0.008 0.000 0.298 218 A C -1.194 176.511 177.584 0.202 0.000 1.165 218 A CA -0.178 51.883 52.037 0.039 0.000 0.821 218 A CB -0.047 18.913 19.000 -0.066 0.000 1.102 218 A HN 0.730 nan 8.150 nan 0.000 0.500 219 F N -0.337 119.742 119.950 0.215 0.000 2.715 219 F HA 0.868 5.390 4.527 -0.008 0.000 0.318 219 F C -0.402 175.558 175.800 0.268 0.000 1.141 219 F CA -0.671 57.503 58.000 0.289 0.000 0.950 219 F CB 1.407 40.685 39.000 0.464 0.000 1.374 219 F HN 0.539 nan 8.300 nan 0.000 0.477 220 T N -1.150 113.743 114.554 0.564 0.000 2.906 220 T HA 0.563 4.908 4.350 -0.008 0.000 0.295 220 T C 0.440 175.519 174.700 0.633 0.000 1.075 220 T CA -0.119 62.258 62.100 0.461 0.000 1.005 220 T CB 1.521 70.620 68.868 0.384 0.000 1.136 220 T HN 1.098 nan 8.240 nan 0.000 0.498 221 G N 0.603 109.715 108.800 0.519 0.000 2.986 221 G HA2 0.039 3.995 3.960 -0.008 0.000 0.213 221 G HA3 0.039 3.995 3.960 -0.008 0.000 0.213 221 G C 1.089 176.250 174.900 0.435 0.000 1.156 221 G CA 0.255 45.653 45.100 0.497 0.000 0.763 221 G HN 0.910 nan 8.290 nan 0.000 0.547 222 H N -0.171 119.062 119.070 0.271 0.000 2.539 222 H HA 0.327 4.879 4.556 -0.008 0.000 0.267 222 H C 1.051 176.488 175.328 0.180 0.000 0.982 222 H CA 0.287 56.457 56.048 0.202 0.000 1.146 222 H CB 0.289 30.138 29.762 0.146 0.000 1.382 222 H HN 0.230 nan 8.280 nan 0.000 0.577 223 K N 0.136 120.480 120.400 -0.095 0.000 3.946 223 K HA 0.108 4.423 4.320 -0.008 0.000 0.173 223 K C 1.370 177.947 176.600 -0.039 0.000 1.146 223 K CA -0.005 56.189 56.287 -0.154 0.000 1.694 223 K CB -0.138 32.269 32.500 -0.155 0.000 2.333 223 K HN 0.103 nan 8.250 nan 0.000 0.498 224 W N 0.781 122.089 121.300 0.013 0.000 2.421 224 W HA 0.002 4.657 4.660 -0.007 0.000 0.270 224 W C 1.749 178.331 176.519 0.106 0.000 1.233 224 W CA 0.688 58.024 57.345 -0.015 0.000 1.226 224 W CB -0.327 28.986 29.460 -0.244 0.000 1.121 224 W HN 0.204 nan 8.180 nan 0.000 0.579 225 F N 0.014 120.094 119.950 0.216 0.000 2.661 225 F HA 0.175 4.698 4.527 -0.007 0.000 0.298 225 F C 1.959 177.815 175.800 0.093 0.000 1.137 225 F CA 0.647 58.623 58.000 -0.040 0.000 1.454 225 F CB -0.340 38.645 39.000 -0.025 0.000 1.103 225 F HN -0.091 nan 8.300 nan 0.000 0.577 226 A N 0.766 123.801 122.820 0.359 0.000 2.925 226 A HA -0.142 4.173 4.320 -0.008 0.000 0.265 226 A C 0.910 178.660 177.584 0.277 0.000 1.419 226 A CA 0.402 52.639 52.037 0.333 0.000 0.807 226 A CB -2.175 17.096 19.000 0.452 0.000 1.043 226 A HN 0.501 nan 8.150 nan 0.000 0.600 227 G N -0.628 108.332 108.800 0.268 0.000 2.543 227 G HA2 0.645 4.600 3.960 -0.008 0.000 0.290 227 G HA3 0.645 4.600 3.960 -0.008 0.000 0.290 227 G C -1.968 173.061 174.900 0.216 0.000 1.310 227 G CA -0.786 44.442 45.100 0.213 0.000 1.025 227 G HN 0.444 nan 8.290 nan 0.000 0.502 228 P HA 0.332 nan 4.420 nan 0.000 0.277 228 P C -0.244 177.142 177.300 0.142 0.000 1.240 228 P CA -0.110 63.077 63.100 0.145 0.000 0.798 228 P CB 1.131 32.902 31.700 0.118 0.000 0.979 229 A N 1.387 124.248 122.820 0.069 0.000 2.520 229 A HA 0.427 4.742 4.320 -0.008 0.000 0.245 229 A C 1.370 178.921 177.584 -0.056 0.000 1.072 229 A CA 0.882 52.858 52.037 -0.100 0.000 0.761 229 A CB -1.468 17.462 19.000 -0.117 0.000 1.004 229 A HN 0.884 nan 8.150 nan 0.000 0.499 230 G N 0.608 109.349 108.800 -0.098 0.000 2.192 230 G HA2 0.015 3.971 3.960 -0.008 0.000 0.193 230 G HA3 0.015 3.971 3.960 -0.008 0.000 0.193 230 G C -0.134 174.822 174.900 0.094 0.000 0.999 230 G CA -0.015 45.085 45.100 -0.001 0.000 0.659 230 G HN 1.623 nan 8.290 nan 0.000 0.503 231 V N 0.153 120.146 119.914 0.131 0.000 2.623 231 V HA 0.905 5.021 4.120 -0.008 0.000 0.304 231 V C 0.560 176.753 176.094 0.166 0.000 1.054 231 V CA 0.132 62.529 62.300 0.162 0.000 0.882 231 V CB 1.397 33.334 31.823 0.190 0.000 1.002 231 V HN 1.105 nan 8.190 nan 0.000 0.424 232 G N 1.973 110.833 108.800 0.101 0.000 2.870 232 G HA2 0.928 4.883 3.960 -0.008 0.000 0.299 232 G HA3 0.928 4.883 3.960 -0.008 0.000 0.299 232 G C -0.541 174.306 174.900 -0.089 0.000 1.324 232 G CA -0.208 44.946 45.100 0.090 0.000 0.808 232 G HN 1.207 nan 8.290 nan 0.000 0.535 233 G N -1.796 106.692 108.800 -0.520 0.000 2.608 233 G HA2 0.655 4.611 3.960 -0.008 0.000 0.291 233 G HA3 0.655 4.611 3.960 -0.008 0.000 0.291 233 G C -2.335 171.860 174.900 -1.175 0.000 1.425 233 G CA -0.444 44.221 45.100 -0.724 0.000 0.787 233 G HN 1.382 nan 8.290 nan 0.000 0.484 234 L N 0.018 120.948 121.223 -0.489 0.000 2.436 234 L HA 0.783 5.118 4.340 -0.008 0.000 0.268 234 L C -1.678 175.285 176.870 0.156 0.000 0.974 234 L CA -1.038 53.685 54.840 -0.195 0.000 0.826 234 L CB 2.017 43.985 42.059 -0.152 0.000 1.291 234 L HN 0.729 nan 8.230 nan 0.000 0.406 235 Y N 5.672 126.087 120.300 0.192 0.000 2.331 235 Y HA 0.790 5.336 4.550 -0.008 0.000 0.338 235 Y C -1.123 174.836 175.900 0.099 0.000 0.992 235 Y CA -0.664 57.548 58.100 0.187 0.000 1.121 235 Y CB 1.133 39.708 38.460 0.191 0.000 1.184 235 Y HN 0.562 nan 8.280 nan 0.000 0.469 236 I N 6.574 126.718 120.570 -0.709 0.000 2.447 236 I HA 0.178 4.343 4.170 -0.008 0.000 0.287 236 I C -0.695 174.910 176.117 -0.854 0.000 1.023 236 I CA -0.901 60.052 61.300 -0.578 0.000 1.083 236 I CB 1.543 39.454 38.000 -0.147 0.000 1.245 236 I HN 0.737 nan 8.210 nan 0.000 0.434 237 H N 4.245 122.796 119.070 -0.865 0.000 2.897 237 H HA 0.083 4.635 4.556 -0.008 0.000 0.347 237 H C 1.399 176.581 175.328 -0.244 0.000 1.068 237 H CA 1.019 56.789 56.048 -0.463 0.000 1.426 237 H CB 1.504 31.115 29.762 -0.253 0.000 1.410 237 H HN 0.772 nan 8.280 nan 0.000 0.597 238 G N 3.317 111.964 108.800 -0.254 0.000 2.503 238 G HA2 -0.327 3.628 3.960 -0.008 0.000 0.221 238 G HA3 -0.327 3.628 3.960 -0.008 0.000 0.221 238 G C 1.140 176.099 174.900 0.098 0.000 1.131 238 G CA 1.024 46.089 45.100 -0.057 0.000 0.756 238 G HN 0.729 nan 8.290 nan 0.000 0.572 239 D N -0.580 120.026 120.400 0.342 0.000 2.310 239 D HA -0.024 4.611 4.640 -0.008 0.000 0.212 239 D C 2.102 178.416 176.300 0.024 0.000 0.965 239 D CA 0.549 54.636 54.000 0.146 0.000 0.879 239 D CB -0.081 40.754 40.800 0.059 0.000 0.921 239 D HN 0.357 nan 8.370 nan 0.000 0.510 240 C N -0.163 119.137 119.300 0.000 0.000 2.912 240 C HA 0.199 4.655 4.460 -0.008 0.000 0.274 240 C C 2.365 177.372 174.990 0.027 0.000 1.248 240 C CA -0.655 58.328 59.018 -0.059 0.000 1.694 240 C CB -0.598 26.971 27.740 -0.284 0.000 2.024 240 C HN 0.248 nan 8.230 nan 0.000 0.605 241 L N 2.669 123.911 121.223 0.031 0.000 1.990 241 L HA -0.044 4.292 4.340 -0.008 0.000 0.213 241 L C 2.410 179.321 176.870 0.069 0.000 1.072 241 L CA 2.629 57.512 54.840 0.071 0.000 0.755 241 L CB -1.294 40.800 42.059 0.057 0.000 0.889 241 L HN 0.338 nan 8.230 nan 0.000 0.432 242 G N -1.428 107.393 108.800 0.035 0.000 2.462 242 G HA2 -0.270 3.685 3.960 -0.008 0.000 0.220 242 G HA3 -0.270 3.685 3.960 -0.008 0.000 0.220 242 G C 1.395 176.295 174.900 0.000 0.000 1.121 242 G CA 0.880 45.992 45.100 0.020 0.000 0.758 242 G HN 0.591 nan 8.290 nan 0.000 0.559 243 E N -0.462 119.730 120.200 -0.013 0.000 2.418 243 E HA 0.043 4.388 4.350 -0.008 0.000 0.197 243 E C 0.217 176.750 176.600 -0.111 0.000 1.026 243 E CA 0.006 56.365 56.400 -0.068 0.000 0.862 243 E CB 0.204 29.860 29.700 -0.074 0.000 0.799 243 E HN 0.282 nan 8.360 nan 0.000 0.518 244 I N 2.620 123.156 120.570 -0.057 0.000 2.306 244 I HA 0.121 4.287 4.170 -0.008 0.000 0.288 244 I C -0.152 175.976 176.117 0.018 0.000 1.036 244 I CA -0.419 60.817 61.300 -0.107 0.000 1.221 244 I CB 0.302 38.172 38.000 -0.216 0.000 1.385 244 I HN -0.040 nan 8.210 nan 0.000 0.472 245 N N 8.182 126.860 118.700 -0.035 0.000 2.488 245 N HA 0.249 4.984 4.740 -0.008 0.000 0.274 245 N C -2.378 173.154 175.510 0.036 0.000 1.111 245 N CA -1.168 51.873 53.050 -0.015 0.000 0.974 245 N CB 1.080 39.567 38.487 -0.001 0.000 1.089 245 N HN 0.188 nan 8.380 nan 0.000 0.465 246 P HA 0.073 nan 4.420 nan 0.000 0.265 246 P C 0.169 177.494 177.300 0.042 0.000 1.193 246 P CA 0.237 63.285 63.100 -0.086 0.000 0.765 246 P CB 0.911 32.112 31.700 -0.831 0.000 0.823 247 T N 0.942 115.576 114.554 0.134 0.000 3.556 247 T HA 0.102 4.448 4.350 -0.008 0.000 0.204 247 T C 0.117 174.971 174.700 0.257 0.000 0.896 247 T CA 0.011 62.215 62.100 0.173 0.000 1.380 247 T CB -0.652 68.301 68.868 0.142 0.000 1.584 247 T HN 0.248 nan 8.240 nan 0.000 0.411 248 Y N 3.178 123.477 120.300 -0.001 0.000 2.537 248 Y HA 0.385 4.930 4.550 -0.008 0.000 0.339 248 Y C 0.375 176.294 175.900 0.032 0.000 1.066 248 Y CA -0.943 57.153 58.100 -0.006 0.000 1.357 248 Y CB 0.259 38.701 38.460 -0.031 0.000 1.175 248 Y HN 0.109 nan 8.280 nan 0.000 0.525 249 V N 1.059 121.065 119.914 0.154 0.000 3.158 249 V HA 1.082 5.198 4.120 -0.008 0.000 0.311 249 V C -0.183 175.960 176.094 0.081 0.000 1.181 249 V CA -0.273 62.109 62.300 0.138 0.000 1.054 249 V CB 1.693 33.663 31.823 0.244 0.000 1.085 249 V HN 0.778 nan 8.190 nan 0.000 0.446 250 G N -0.840 108.005 108.800 0.076 0.000 2.435 250 G HA2 0.243 4.198 3.960 -0.008 0.000 0.296 250 G HA3 0.243 4.198 3.960 -0.008 0.000 0.296 250 G C -0.226 174.738 174.900 0.106 0.000 1.240 250 G CA 0.062 45.201 45.100 0.065 0.000 0.872 250 G HN 1.361 nan 8.290 nan 0.000 0.480 251 W N 0.243 121.643 121.300 0.168 0.000 2.465 251 W HA 0.049 4.705 4.660 -0.008 0.000 0.268 251 W C 1.331 178.006 176.519 0.260 0.000 1.242 251 W CA 0.673 58.166 57.345 0.247 0.000 1.248 251 W CB -0.308 29.304 29.460 0.254 0.000 1.118 251 W HN 0.371 nan 8.180 nan 0.000 0.587 252 R N 0.818 121.126 120.500 -0.319 0.000 2.275 252 R HA 0.006 4.341 4.340 -0.008 0.000 0.199 252 R C 2.096 178.389 176.300 -0.010 0.000 0.989 252 R CA 1.112 57.079 56.100 -0.222 0.000 1.016 252 R CB -0.043 29.968 30.300 -0.481 0.000 0.918 252 R HN 0.039 nan 8.270 nan 0.000 0.473 253 S N 0.588 116.311 115.700 0.038 0.000 2.528 253 S HA 0.129 4.594 4.470 -0.008 0.000 0.219 253 S C 0.946 175.668 174.600 0.202 0.000 0.985 253 S CA 0.110 58.381 58.200 0.120 0.000 0.914 253 S CB -0.022 63.309 63.200 0.219 0.000 0.776 253 S HN 0.303 nan 8.310 nan 0.000 0.526 254 I N -0.674 119.929 120.570 0.055 0.000 3.170 254 I HA 0.670 4.835 4.170 -0.008 0.000 0.312 254 I C -0.429 175.530 176.117 -0.264 0.000 1.085 254 I CA -1.151 60.060 61.300 -0.148 0.000 0.999 254 I CB 1.868 39.646 38.000 -0.369 0.000 1.233 254 I HN -0.095 nan 8.210 nan 0.000 0.467 255 T N -0.885 113.464 114.554 -0.341 0.000 2.945 255 T HA 0.619 4.965 4.350 -0.008 0.000 0.286 255 T C -0.997 173.411 174.700 -0.486 0.000 1.025 255 T CA -0.480 61.475 62.100 -0.242 0.000 1.039 255 T CB 1.263 70.075 68.868 -0.093 0.000 1.068 255 T HN 0.488 nan 8.240 nan 0.000 0.497 256 Y N -0.448 119.860 120.300 0.013 0.000 2.487 256 Y HA 0.667 5.213 4.550 -0.008 0.000 0.337 256 Y C 1.002 176.900 175.900 -0.003 0.000 1.076 256 Y CA -0.681 57.423 58.100 0.007 0.000 1.115 256 Y CB 1.885 40.361 38.460 0.027 0.000 1.235 256 Y HN 1.096 nan 8.280 nan 0.000 0.468 257 G N 0.053 108.933 108.800 0.134 0.000 2.671 257 G HA2 0.454 4.409 3.960 -0.008 0.000 0.275 257 G HA3 0.454 4.409 3.960 -0.008 0.000 0.275 257 G C 0.688 175.635 174.900 0.078 0.000 1.368 257 G CA -0.324 44.819 45.100 0.071 0.000 1.044 257 G HN 0.786 nan 8.290 nan 0.000 0.543 258 A N -0.810 122.037 122.820 0.045 0.000 1.972 258 A HA 0.040 4.355 4.320 -0.008 0.000 0.219 258 A C 1.899 179.502 177.584 0.032 0.000 1.169 258 A CA 1.465 53.522 52.037 0.034 0.000 0.635 258 A CB -0.211 18.801 19.000 0.020 0.000 0.810 258 A HN 0.474 nan 8.150 nan 0.000 0.446 259 K N -1.297 119.125 120.400 0.036 0.000 2.493 259 K HA 0.311 4.627 4.320 -0.008 0.000 0.207 259 K C 0.719 177.347 176.600 0.048 0.000 1.033 259 K CA 0.344 56.650 56.287 0.030 0.000 1.161 259 K CB 0.063 32.576 32.500 0.022 0.000 0.873 259 K HN 0.577 nan 8.250 nan 0.000 0.491 260 G N 2.168 111.015 108.800 0.078 0.000 2.153 260 G HA2 -0.283 3.673 3.960 -0.008 0.000 0.252 260 G HA3 -0.283 3.673 3.960 -0.008 0.000 0.252 260 G C -0.426 174.612 174.900 0.229 0.000 0.994 260 G CA 0.329 45.509 45.100 0.133 0.000 0.698 260 G HN 0.424 nan 8.290 nan 0.000 0.521 261 E N 0.203 120.489 120.200 0.145 0.000 2.319 261 E HA 0.594 4.939 4.350 -0.008 0.000 0.268 261 E C -2.467 174.142 176.600 0.016 0.000 1.050 261 E CA -2.628 53.822 56.400 0.084 0.000 0.878 261 E CB 0.274 29.989 29.700 0.026 0.000 1.066 261 E HN 0.171 nan 8.360 nan 0.000 0.406 262 P HA 0.018 nan 4.420 nan 0.000 0.268 262 P C 0.019 177.187 177.300 -0.220 0.000 1.204 262 P CA 0.177 63.128 63.100 -0.248 0.000 0.768 262 P CB 0.591 32.149 31.700 -0.235 0.000 0.842 263 T N -0.219 114.176 114.554 -0.265 0.000 3.209 263 T HA 0.575 4.921 4.350 -0.008 0.000 0.295 263 T C 0.432 174.992 174.700 -0.233 0.000 0.977 263 T CA 0.042 62.027 62.100 -0.192 0.000 0.922 263 T CB -0.334 68.467 68.868 -0.111 0.000 1.152 263 T HN 0.626 nan 8.240 nan 0.000 0.527 264 G N 0.198 108.777 108.800 -0.368 0.000 2.369 264 G HA2 0.294 4.250 3.960 -0.008 0.000 0.295 264 G HA3 0.294 4.250 3.960 -0.008 0.000 0.295 264 G C -1.932 172.684 174.900 -0.474 0.000 1.298 264 G CA -1.214 43.629 45.100 -0.429 0.000 0.940 264 G HN 0.282 nan 8.290 nan 0.000 0.536 265 W N 0.861 122.101 121.300 -0.101 0.000 2.313 265 W HA 0.640 5.295 4.660 -0.007 0.000 0.328 265 W C 0.844 177.293 176.519 -0.117 0.000 1.197 265 W CA 0.054 57.323 57.345 -0.127 0.000 1.235 265 W CB 1.446 30.817 29.460 -0.147 0.000 1.158 265 W HN 0.855 nan 8.180 nan 0.000 0.578 266 A N 1.767 124.694 122.820 0.178 0.000 2.448 266 A HA 0.052 4.368 4.320 -0.008 0.000 0.239 266 A C 0.233 177.842 177.584 0.042 0.000 1.080 266 A CA -0.374 51.708 52.037 0.075 0.000 0.779 266 A CB 0.111 19.146 19.000 0.059 0.000 1.026 266 A HN 0.696 nan 8.150 nan 0.000 0.499 267 E N 0.450 120.668 120.200 0.030 0.000 2.465 267 E HA 0.303 4.649 4.350 -0.008 0.000 0.260 267 E C 1.350 177.944 176.600 -0.010 0.000 0.980 267 E CA 0.849 57.260 56.400 0.017 0.000 0.927 267 E CB 0.004 29.720 29.700 0.026 0.000 0.934 267 E HN 1.286 nan 8.360 nan 0.000 0.459 268 G N 3.975 112.764 108.800 -0.018 0.000 2.672 268 G HA2 -0.424 3.532 3.960 -0.008 0.000 0.324 268 G HA3 -0.424 3.532 3.960 -0.008 0.000 0.324 268 G C 0.946 175.806 174.900 -0.067 0.000 1.286 268 G CA 0.316 45.403 45.100 -0.022 0.000 1.004 268 G HN 0.867 nan 8.290 nan 0.000 0.548 269 G N -0.196 108.614 108.800 0.016 0.000 2.559 269 G HA2 0.044 4.000 3.960 -0.008 0.000 0.216 269 G HA3 0.044 4.000 3.960 -0.008 0.000 0.216 269 G C 1.576 176.476 174.900 -0.000 0.000 1.126 269 G CA 1.506 46.656 45.100 0.083 0.000 0.778 269 G HN 0.745 nan 8.290 nan 0.000 0.543 270 K N 0.590 120.963 120.400 -0.045 0.000 2.209 270 K HA -0.110 4.205 4.320 -0.008 0.000 0.204 270 K C 2.539 179.062 176.600 -0.128 0.000 1.048 270 K CA 1.032 57.295 56.287 -0.040 0.000 0.940 270 K CB -0.116 32.382 32.500 -0.002 0.000 0.729 270 K HN 0.449 nan 8.250 nan 0.000 0.451 271 R N 0.333 120.633 120.500 -0.334 0.000 2.293 271 R HA -0.099 4.237 4.340 -0.008 0.000 0.219 271 R C 0.871 176.815 176.300 -0.594 0.000 1.091 271 R CA 1.230 57.039 56.100 -0.484 0.000 1.004 271 R CB -0.334 29.491 30.300 -0.792 0.000 0.865 271 R HN 0.169 nan 8.270 nan 0.000 0.469 272 F N 1.171 121.061 119.950 -0.099 0.000 2.641 272 F HA 0.336 4.859 4.527 -0.007 0.000 0.302 272 F C 0.079 175.851 175.800 -0.046 0.000 1.098 272 F CA -0.661 57.282 58.000 -0.095 0.000 1.318 272 F CB 0.405 39.341 39.000 -0.107 0.000 1.035 272 F HN -0.066 nan 8.300 nan 0.000 0.551 273 E N 0.434 120.667 120.200 0.055 0.000 2.216 273 E HA 0.288 4.634 4.350 -0.008 0.000 0.279 273 E C 0.346 176.924 176.600 -0.038 0.000 0.997 273 E CA -0.396 56.018 56.400 0.024 0.000 0.817 273 E CB 2.540 32.247 29.700 0.013 0.000 1.096 273 E HN -0.035 nan 8.360 nan 0.000 0.393 274 V N 1.636 121.516 119.914 -0.056 0.000 2.465 274 V HA 0.246 4.361 4.120 -0.008 0.000 0.230 274 V C 0.600 176.476 176.094 -0.364 0.000 1.084 274 V CA 1.430 63.663 62.300 -0.111 0.000 1.092 274 V CB -0.240 31.582 31.823 -0.003 0.000 0.730 274 V HN 0.805 nan 8.190 nan 0.000 0.491 275 A N -1.113 121.492 122.820 -0.357 0.000 4.642 275 A HA 0.528 4.843 4.320 -0.008 0.000 0.248 275 A C -0.101 177.401 177.584 -0.135 0.000 0.987 275 A CA 0.083 51.771 52.037 -0.582 0.000 0.622 275 A CB -0.004 18.933 19.000 -0.104 0.000 1.769 275 A HN 0.187 nan 8.150 nan 0.000 0.864 276 T N 1.928 116.655 114.554 0.288 0.000 2.908 276 T HA 0.473 4.818 4.350 -0.008 0.000 0.301 276 T C 0.193 174.833 174.700 -0.099 0.000 1.019 276 T CA 0.822 63.070 62.100 0.247 0.000 1.152 276 T CB 0.053 69.090 68.868 0.282 0.000 0.966 276 T HN 0.602 nan 8.240 nan 0.000 0.540 277 S N 0.914 116.327 115.700 -0.479 0.000 2.709 277 S HA 0.677 5.142 4.470 -0.008 0.000 0.302 277 S C -0.011 174.048 174.600 -0.903 0.000 1.127 277 S CA -0.929 56.967 58.200 -0.507 0.000 0.905 277 S CB 1.591 64.618 63.200 -0.288 0.000 1.151 277 S HN 0.821 nan 8.310 nan 0.000 0.510 278 A N 1.021 123.515 122.820 -0.545 0.000 2.906 278 A HA 0.340 4.656 4.320 -0.008 0.000 0.289 278 A C 0.334 177.591 177.584 -0.546 0.000 1.675 278 A CA -0.130 51.643 52.037 -0.440 0.000 1.372 278 A CB -1.228 17.678 19.000 -0.156 0.000 1.091 278 A HN 0.840 nan 8.150 nan 0.000 0.579 279 Y N 1.587 121.618 120.300 -0.448 0.000 2.151 279 Y HA -0.201 4.345 4.550 -0.007 0.000 0.284 279 Y C -0.379 175.337 175.900 -0.307 0.000 1.166 279 Y CA 1.736 59.519 58.100 -0.528 0.000 1.163 279 Y CB -1.336 36.941 38.460 -0.304 0.000 0.974 279 Y HN 0.466 nan 8.280 nan 0.000 0.511 280 P HA -0.189 nan 4.420 nan 0.000 0.218 280 P C 1.054 178.321 177.300 -0.054 0.000 1.148 280 P CA 1.706 64.664 63.100 -0.238 0.000 0.822 280 P CB -0.070 31.178 31.700 -0.754 0.000 0.784 281 Q N -1.887 117.904 119.800 -0.014 0.000 2.224 281 Q HA -0.170 4.165 4.340 -0.008 0.000 0.203 281 Q C 2.037 178.182 176.000 0.242 0.000 0.970 281 Q CA 1.231 57.099 55.803 0.109 0.000 0.865 281 Q CB -0.511 28.294 28.738 0.111 0.000 0.922 281 Q HN 0.506 nan 8.270 nan 0.000 0.445 282 Y N 0.160 120.489 120.300 0.049 0.000 2.200 282 Y HA -0.214 4.332 4.550 -0.008 0.000 0.290 282 Y C 2.565 178.480 175.900 0.024 0.000 1.137 282 Y CA 0.210 58.343 58.100 0.055 0.000 1.163 282 Y CB -0.048 38.462 38.460 0.083 0.000 0.988 282 Y HN 0.176 nan 8.280 nan 0.000 0.518 283 A N 0.399 123.324 122.820 0.174 0.000 1.972 283 A HA -0.135 4.181 4.320 -0.008 0.000 0.219 283 A C 2.427 180.052 177.584 0.069 0.000 1.169 283 A CA 1.669 53.754 52.037 0.079 0.000 0.635 283 A CB -1.368 17.657 19.000 0.040 0.000 0.810 283 A HN 0.491 nan 8.150 nan 0.000 0.446 284 G N -0.145 108.707 108.800 0.086 0.000 2.421 284 G HA2 -0.133 3.822 3.960 -0.008 0.000 0.216 284 G HA3 -0.133 3.822 3.960 -0.008 0.000 0.216 284 G C 1.473 176.420 174.900 0.078 0.000 1.171 284 G CA 1.184 46.331 45.100 0.078 0.000 0.775 284 G HN 0.498 nan 8.290 nan 0.000 0.543 285 L N 0.292 121.572 121.223 0.095 0.000 2.046 285 L HA 0.090 4.425 4.340 -0.008 0.000 0.208 285 L C 2.514 179.391 176.870 0.012 0.000 1.077 285 L CA 1.541 56.421 54.840 0.067 0.000 0.747 285 L CB -0.674 41.427 42.059 0.070 0.000 0.896 285 L HN 0.192 nan 8.230 nan 0.000 0.432 286 L N 0.102 121.332 121.223 0.011 0.000 2.042 286 L HA -0.136 4.199 4.340 -0.008 0.000 0.210 286 L C 2.482 179.344 176.870 -0.013 0.000 1.076 286 L CA 2.224 57.052 54.840 -0.020 0.000 0.749 286 L CB -1.155 40.897 42.059 -0.011 0.000 0.893 286 L HN 0.290 nan 8.230 nan 0.000 0.432 287 A N -0.622 122.203 122.820 0.009 0.000 1.898 287 A HA -0.044 4.271 4.320 -0.008 0.000 0.216 287 A C 2.447 180.044 177.584 0.022 0.000 1.181 287 A CA 1.698 53.741 52.037 0.010 0.000 0.620 287 A CB -1.149 17.858 19.000 0.011 0.000 0.819 287 A HN 0.591 nan 8.150 nan 0.000 0.442 288 A N -0.222 122.621 122.820 0.039 0.000 1.902 288 A HA -0.027 4.289 4.320 -0.008 0.000 0.217 288 A C 2.165 179.811 177.584 0.103 0.000 1.181 288 A CA 1.434 53.523 52.037 0.086 0.000 0.623 288 A CB -0.577 18.495 19.000 0.121 0.000 0.818 288 A HN 0.470 nan 8.150 nan 0.000 0.443 289 L N -0.874 120.354 121.223 0.009 0.000 2.017 289 L HA -0.264 4.071 4.340 -0.008 0.000 0.208 289 L C 2.879 179.773 176.870 0.039 0.000 1.073 289 L CA 1.698 56.508 54.840 -0.049 0.000 0.745 289 L CB -0.615 41.326 42.059 -0.198 0.000 0.894 289 L HN 0.495 nan 8.230 nan 0.000 0.432 290 Q N -0.572 119.239 119.800 0.018 0.000 2.224 290 Q HA -0.219 4.116 4.340 -0.008 0.000 0.203 290 Q C 2.145 178.181 176.000 0.059 0.000 0.970 290 Q CA 1.124 56.940 55.803 0.021 0.000 0.865 290 Q CB -0.122 28.616 28.738 -0.001 0.000 0.922 290 Q HN 0.359 nan 8.270 nan 0.000 0.445 291 L N -0.415 120.865 121.223 0.096 0.000 2.044 291 L HA -0.134 4.201 4.340 -0.008 0.000 0.205 291 L C 2.156 179.148 176.870 0.204 0.000 1.075 291 L CA 1.967 56.880 54.840 0.121 0.000 0.747 291 L CB -0.583 41.538 42.059 0.104 0.000 0.903 291 L HN 0.159 nan 8.230 nan 0.000 0.435 292 H N -0.491 118.677 119.070 0.164 0.000 2.492 292 H HA -0.145 4.406 4.556 -0.008 0.000 0.296 292 H C 1.948 177.311 175.328 0.059 0.000 1.095 292 H CA 2.304 58.472 56.048 0.199 0.000 1.281 292 H CB 0.246 30.174 29.762 0.276 0.000 1.374 292 H HN 0.593 nan 8.280 nan 0.000 0.545 293 Q N 0.207 120.067 119.800 0.100 0.000 2.352 293 Q HA 0.199 4.535 4.340 -0.008 0.000 0.212 293 Q C 2.210 178.193 176.000 -0.029 0.000 0.888 293 Q CA 0.525 56.325 55.803 -0.006 0.000 0.934 293 Q CB -0.188 28.547 28.738 -0.004 0.000 1.093 293 Q HN 0.532 nan 8.270 nan 0.000 0.523 294 R N 0.293 120.795 120.500 0.004 0.000 2.115 294 R HA -0.015 4.320 4.340 -0.008 0.000 0.226 294 R C 0.402 176.688 176.300 -0.023 0.000 1.100 294 R CA 0.906 57.005 56.100 -0.002 0.000 0.980 294 R CB 0.478 30.793 30.300 0.025 0.000 0.875 294 R HN 0.399 nan 8.270 nan 0.000 0.445 295 Q N 0.967 120.741 119.800 -0.044 0.000 2.810 295 Q HA 0.232 4.568 4.340 -0.008 0.000 0.236 295 Q C 0.092 175.964 176.000 -0.213 0.000 1.278 295 Q CA 0.404 56.147 55.803 -0.100 0.000 1.065 295 Q CB 0.807 29.502 28.738 -0.071 0.000 1.364 295 Q HN 0.474 nan 8.270 nan 0.000 0.570 296 G N 1.947 110.659 108.800 -0.147 0.000 2.915 296 G HA2 -0.289 3.666 3.960 -0.008 0.000 0.337 296 G HA3 -0.289 3.666 3.960 -0.008 0.000 0.337 296 G C 0.130 174.925 174.900 -0.175 0.000 1.477 296 G CA -0.182 44.825 45.100 -0.156 0.000 0.916 296 G HN 0.653 nan 8.290 nan 0.000 0.550 297 T N -1.908 112.561 114.554 -0.143 0.000 2.766 297 T HA 0.646 4.992 4.350 -0.008 0.000 0.295 297 T C 1.902 176.507 174.700 -0.158 0.000 1.024 297 T CA 0.760 62.782 62.100 -0.130 0.000 1.018 297 T CB 1.325 70.136 68.868 -0.094 0.000 1.002 297 T HN 2.194 nan 8.240 nan 0.000 0.532 298 A N 0.281 123.021 122.820 -0.132 0.000 1.933 298 A HA -0.063 4.252 4.320 -0.008 0.000 0.218 298 A C 2.381 179.920 177.584 -0.075 0.000 1.175 298 A CA 1.257 53.221 52.037 -0.121 0.000 0.628 298 A CB -0.894 18.041 19.000 -0.107 0.000 0.814 298 A HN 0.885 nan 8.150 nan 0.000 0.444 299 E N 0.177 120.340 120.200 -0.062 0.000 2.047 299 E HA -0.170 4.176 4.350 -0.008 0.000 0.191 299 E C 1.977 178.584 176.600 0.012 0.000 0.987 299 E CA 1.410 57.808 56.400 -0.003 0.000 0.799 299 E CB -0.317 29.370 29.700 -0.021 0.000 0.752 299 E HN 0.769 nan 8.360 nan 0.000 0.449 300 E N 0.080 120.247 120.200 -0.055 0.000 2.077 300 E HA -0.167 4.179 4.350 -0.008 0.000 0.193 300 E C 2.299 178.833 176.600 -0.110 0.000 0.989 300 E CA 0.804 57.157 56.400 -0.078 0.000 0.800 300 E CB -0.090 29.546 29.700 -0.106 0.000 0.746 300 E HN 0.116 nan 8.360 nan 0.000 0.452 301 R N -0.183 120.211 120.500 -0.177 0.000 2.075 301 R HA -0.149 4.187 4.340 -0.008 0.000 0.232 301 R C 2.311 178.588 176.300 -0.040 0.000 1.126 301 R CA 1.350 57.302 56.100 -0.246 0.000 0.963 301 R CB -0.349 29.665 30.300 -0.477 0.000 0.858 301 R HN 0.292 nan 8.270 nan 0.000 0.435 302 Y N 1.650 121.879 120.300 -0.118 0.000 2.181 302 Y HA -0.253 4.293 4.550 -0.007 0.000 0.288 302 Y C 2.315 178.175 175.900 -0.066 0.000 1.146 302 Y CA 1.387 59.431 58.100 -0.092 0.000 1.164 302 Y CB 0.109 38.502 38.460 -0.111 0.000 0.982 302 Y HN -0.011 nan 8.280 nan 0.000 0.515 303 Q N 0.433 120.165 119.800 -0.113 0.000 2.124 303 Q HA -0.168 4.168 4.340 -0.008 0.000 0.202 303 Q C 2.556 178.459 176.000 -0.162 0.000 0.977 303 Q CA 1.397 57.087 55.803 -0.188 0.000 0.850 303 Q CB -0.846 27.853 28.738 -0.065 0.000 0.901 303 Q HN 0.655 nan 8.270 nan 0.000 0.429 304 A N 0.931 123.697 122.820 -0.091 0.000 1.877 304 A HA -0.160 4.156 4.320 -0.008 0.000 0.216 304 A C 2.212 179.785 177.584 -0.018 0.000 1.186 304 A CA 1.171 53.188 52.037 -0.034 0.000 0.620 304 A CB -0.725 18.285 19.000 0.016 0.000 0.822 304 A HN 0.313 nan 8.150 nan 0.000 0.443 305 I N -0.460 120.098 120.570 -0.020 0.000 2.163 305 I HA -0.369 3.796 4.170 -0.008 0.000 0.243 305 I C 2.469 178.528 176.117 -0.097 0.000 1.085 305 I CA 1.447 62.744 61.300 -0.005 0.000 1.347 305 I CB -0.435 37.544 38.000 -0.035 0.000 1.044 305 I HN 0.396 nan 8.210 nan 0.000 0.408 306 C N -0.207 118.931 119.300 -0.270 0.000 2.435 306 C HA -0.158 4.298 4.460 -0.008 0.000 0.279 306 C C 2.806 177.735 174.990 -0.101 0.000 1.321 306 C CA 0.718 59.584 59.018 -0.254 0.000 1.752 306 C CB -1.080 26.394 27.740 -0.443 0.000 1.959 306 C HN 0.548 nan 8.230 nan 0.000 0.500 307 Q N 0.457 120.214 119.800 -0.071 0.000 2.119 307 Q HA -0.180 4.155 4.340 -0.008 0.000 0.201 307 Q C 2.285 178.327 176.000 0.070 0.000 0.972 307 Q CA 1.455 57.256 55.803 -0.003 0.000 0.847 307 Q CB 0.007 28.731 28.738 -0.023 0.000 0.903 307 Q HN 0.468 nan 8.270 nan 0.000 0.433 308 R N -0.038 120.503 120.500 0.069 0.000 2.062 308 R HA -0.043 4.293 4.340 -0.008 0.000 0.226 308 R C 2.506 178.945 176.300 0.232 0.000 1.125 308 R CA 1.637 57.826 56.100 0.149 0.000 0.966 308 R CB -0.392 29.990 30.300 0.136 0.000 0.861 308 R HN 0.414 nan 8.270 nan 0.000 0.433 309 S N 0.004 115.801 115.700 0.162 0.000 2.402 309 S HA -0.147 4.319 4.470 -0.008 0.000 0.229 309 S C 1.930 176.646 174.600 0.193 0.000 1.021 309 S CA 1.250 59.554 58.200 0.174 0.000 0.974 309 S CB -0.182 63.074 63.200 0.092 0.000 0.800 309 S HN 0.423 nan 8.310 nan 0.000 0.484 310 E N 0.193 120.486 120.200 0.156 0.000 2.107 310 E HA -0.079 4.266 4.350 -0.008 0.000 0.191 310 E C 1.703 178.500 176.600 0.328 0.000 0.982 310 E CA 0.772 57.300 56.400 0.214 0.000 0.809 310 E CB -0.237 29.534 29.700 0.118 0.000 0.756 310 E HN 0.648 nan 8.360 nan 0.000 0.459 311 F N 0.789 120.821 119.950 0.136 0.000 2.186 311 F HA -0.172 4.350 4.527 -0.008 0.000 0.299 311 F C 1.958 177.817 175.800 0.098 0.000 1.090 311 F CA 0.996 59.062 58.000 0.109 0.000 1.307 311 F CB -0.012 39.039 39.000 0.086 0.000 1.019 311 F HN 0.137 nan 8.300 nan 0.000 0.489 312 L N -0.356 120.996 121.223 0.215 0.000 2.044 312 L HA -0.110 4.225 4.340 -0.008 0.000 0.205 312 L C 2.095 178.958 176.870 -0.013 0.000 1.075 312 L CA 1.969 56.841 54.840 0.054 0.000 0.747 312 L CB -1.452 40.680 42.059 0.121 0.000 0.903 312 L HN 0.421 nan 8.230 nan 0.000 0.435 313 W N 0.981 122.236 121.300 -0.076 0.000 2.335 313 W HA -0.213 4.444 4.660 -0.006 0.000 0.311 313 W C 2.632 179.076 176.519 -0.125 0.000 1.213 313 W CA 2.227 59.519 57.345 -0.088 0.000 1.274 313 W CB -0.165 29.277 29.460 -0.030 0.000 1.148 313 W HN 0.039 nan 8.180 nan 0.000 0.498 314 R N -0.318 120.148 120.500 -0.056 0.000 2.073 314 R HA -0.122 4.213 4.340 -0.008 0.000 0.234 314 R C 2.501 178.567 176.300 -0.390 0.000 1.134 314 R CA 1.596 57.520 56.100 -0.293 0.000 0.952 314 R CB -1.368 28.874 30.300 -0.098 0.000 0.850 314 R HN 0.412 nan 8.270 nan 0.000 0.433 315 G N 1.202 109.772 108.800 -0.384 0.000 2.418 315 G HA2 -0.222 3.734 3.960 -0.008 0.000 0.217 315 G HA3 -0.222 3.734 3.960 -0.008 0.000 0.217 315 G C 1.489 176.170 174.900 -0.366 0.000 1.158 315 G CA 0.426 45.291 45.100 -0.393 0.000 0.771 315 G HN 0.144 nan 8.290 nan 0.000 0.545 316 L N 0.466 121.449 121.223 -0.399 0.000 2.141 316 L HA -0.053 4.283 4.340 -0.008 0.000 0.209 316 L C 2.602 179.214 176.870 -0.430 0.000 1.094 316 L CA 0.634 55.209 54.840 -0.442 0.000 0.763 316 L CB -0.394 41.363 42.059 -0.502 0.000 0.908 316 L HN 0.111 nan 8.230 nan 0.000 0.437 317 N N -0.304 118.090 118.700 -0.511 0.000 2.223 317 N HA -0.169 4.566 4.740 -0.008 0.000 0.185 317 N C 1.863 177.175 175.510 -0.330 0.000 1.016 317 N CA 0.954 53.718 53.050 -0.477 0.000 0.863 317 N CB -0.127 37.968 38.487 -0.654 0.000 0.983 317 N HN 0.334 nan 8.380 nan 0.000 0.429 318 Q N 0.337 119.950 119.800 -0.311 0.000 2.311 318 Q HA 0.111 4.446 4.340 -0.008 0.000 0.203 318 Q C 0.414 176.274 176.000 -0.234 0.000 0.954 318 Q CA 0.206 55.865 55.803 -0.241 0.000 0.885 318 Q CB -0.088 28.518 28.738 -0.220 0.000 0.963 318 Q HN 0.408 nan 8.270 nan 0.000 0.471 319 L N 3.110 124.173 121.223 -0.267 0.000 2.418 319 L HA 0.044 4.379 4.340 -0.008 0.000 0.274 319 L C -1.254 175.429 176.870 -0.311 0.000 1.135 319 L CA -1.198 53.479 54.840 -0.271 0.000 0.870 319 L CB 0.216 42.116 42.059 -0.265 0.000 1.154 319 L HN -0.042 nan 8.230 nan 0.000 0.462 320 P HA -0.154 nan 4.420 nan 0.000 0.216 320 P C 0.647 177.701 177.300 -0.410 0.000 1.150 320 P CA 1.590 64.435 63.100 -0.425 0.000 0.837 320 P CB 0.125 31.476 31.700 -0.582 0.000 0.786 321 H N -2.432 116.553 119.070 -0.143 0.000 2.520 321 H HA 0.286 4.837 4.556 -0.008 0.000 0.284 321 H C -0.053 175.071 175.328 -0.339 0.000 1.037 321 H CA -0.659 55.294 56.048 -0.159 0.000 1.168 321 H CB 0.225 29.970 29.762 -0.028 0.000 1.497 321 H HN -0.072 nan 8.280 nan 0.000 0.547 322 V N 0.890 120.536 119.914 -0.446 0.000 2.628 322 V HA 0.254 4.370 4.120 -0.008 0.000 0.306 322 V C -0.641 175.027 176.094 -0.709 0.000 1.045 322 V CA -0.877 61.180 62.300 -0.405 0.000 0.905 322 V CB 1.659 33.302 31.823 -0.300 0.000 0.997 322 V HN 0.436 nan 8.190 nan 0.000 0.436 323 H N 1.444 120.562 119.070 0.081 0.000 3.013 323 H HA 0.409 4.961 4.556 -0.007 0.000 0.326 323 H C -0.608 174.781 175.328 0.103 0.000 0.973 323 H CA -0.591 55.485 56.048 0.047 0.000 1.369 323 H CB 1.083 30.876 29.762 0.052 0.000 1.598 323 H HN 0.697 nan 8.280 nan 0.000 0.518 324 C N 3.654 123.039 119.300 0.142 0.000 2.662 324 C HA 0.016 4.471 4.460 -0.008 0.000 0.420 324 C C 2.223 177.341 174.990 0.213 0.000 1.314 324 C CA -0.351 58.791 59.018 0.207 0.000 1.963 324 C CB -0.266 27.582 27.740 0.180 0.000 2.686 324 C HN 0.897 nan 8.230 nan 0.000 0.609 325 L N 2.096 123.431 121.223 0.186 0.000 2.093 325 L HA -0.039 4.297 4.340 -0.008 0.000 0.208 325 L C 1.631 178.583 176.870 0.137 0.000 1.085 325 L CA 1.022 55.931 54.840 0.116 0.000 0.755 325 L CB -0.685 41.401 42.059 0.046 0.000 0.904 325 L HN 0.839 nan 8.230 nan 0.000 0.435 326 A N -0.032 122.912 122.820 0.208 0.000 2.366 326 A HA 0.332 4.647 4.320 -0.008 0.000 0.272 326 A C 1.112 178.928 177.584 0.386 0.000 1.135 326 A CA 0.012 52.169 52.037 0.200 0.000 0.804 326 A CB 0.326 19.370 19.000 0.073 0.000 1.064 326 A HN 0.355 nan 8.150 nan 0.000 0.499 327 T N -0.642 114.065 114.554 0.254 0.000 3.060 327 T HA 0.247 4.592 4.350 -0.008 0.000 0.249 327 T C 0.735 175.668 174.700 0.389 0.000 1.079 327 T CA 0.628 62.924 62.100 0.327 0.000 1.013 327 T CB -0.047 68.923 68.868 0.169 0.000 0.975 327 T HN 0.378 nan 8.240 nan 0.000 0.518 328 S N 0.645 116.412 115.700 0.113 0.000 2.677 328 S HA 0.778 5.244 4.470 -0.008 0.000 0.304 328 S C -0.010 174.049 174.600 -0.902 0.000 1.108 328 S CA -0.803 57.295 58.200 -0.170 0.000 0.944 328 S CB 1.489 64.616 63.200 -0.121 0.000 1.127 328 S HN 0.650 nan 8.310 nan 0.000 0.511 329 A N 2.333 124.502 122.820 -1.083 0.000 2.531 329 A HA 0.386 4.702 4.320 -0.008 0.000 0.236 329 A C -2.464 174.651 177.584 -0.782 0.000 1.062 329 A CA -0.526 50.740 52.037 -1.284 0.000 0.760 329 A CB -0.933 17.703 19.000 -0.606 0.000 0.995 329 A HN 0.464 nan 8.150 nan 0.000 0.501 330 P HA 0.078 nan 4.420 nan 0.000 0.266 330 P C 0.168 177.326 177.300 -0.237 0.000 1.195 330 P CA 0.144 63.030 63.100 -0.357 0.000 0.768 330 P CB 0.432 32.000 31.700 -0.220 0.000 0.838 331 Q N 1.083 120.794 119.800 -0.149 0.000 2.425 331 Q HA 0.265 4.600 4.340 -0.008 0.000 0.204 331 Q C 0.614 176.603 176.000 -0.018 0.000 0.933 331 Q CA 0.283 56.046 55.803 -0.067 0.000 0.939 331 Q CB 0.226 28.948 28.738 -0.027 0.000 1.044 331 Q HN 0.503 nan 8.270 nan 0.000 0.513 332 A N -0.139 122.634 122.820 -0.079 0.000 3.613 332 A HA 0.633 4.949 4.320 -0.008 0.000 0.276 332 A C 0.640 178.144 177.584 -0.134 0.000 1.115 332 A CA -0.049 51.931 52.037 -0.097 0.000 0.652 332 A CB -0.170 18.769 19.000 -0.102 0.000 1.498 332 A HN 0.067 nan 8.150 nan 0.000 0.710 333 G N -0.442 108.246 108.800 -0.186 0.000 2.985 333 G HA2 0.407 4.362 3.960 -0.008 0.000 0.209 333 G HA3 0.407 4.362 3.960 -0.008 0.000 0.209 333 G C 0.173 175.185 174.900 0.186 0.000 1.165 333 G CA 0.089 45.184 45.100 -0.009 0.000 0.776 333 G HN 0.365 nan 8.290 nan 0.000 0.541 334 L N 1.545 122.838 121.223 0.117 0.000 2.276 334 L HA 0.444 4.779 4.340 -0.008 0.000 0.286 334 L C -0.735 176.218 176.870 0.139 0.000 1.061 334 L CA -0.648 54.303 54.840 0.185 0.000 0.807 334 L CB 2.009 44.156 42.059 0.146 0.000 1.177 334 L HN -0.219 nan 8.230 nan 0.000 0.429 335 V N 2.362 122.390 119.914 0.190 0.000 2.380 335 V HA 0.308 4.423 4.120 -0.008 0.000 0.286 335 V C -0.033 176.212 176.094 0.251 0.000 1.015 335 V CA -0.394 62.034 62.300 0.214 0.000 0.834 335 V CB 1.487 33.456 31.823 0.243 0.000 1.009 335 V HN 0.765 nan 8.190 nan 0.000 0.428 336 S N 5.372 121.180 115.700 0.180 0.000 2.525 336 S HA 0.934 5.399 4.470 -0.008 0.000 0.290 336 S C -0.588 174.123 174.600 0.185 0.000 1.152 336 S CA -0.433 57.807 58.200 0.066 0.000 1.072 336 S CB 1.219 64.385 63.200 -0.058 0.000 1.027 336 S HN 0.704 nan 8.310 nan 0.000 0.500 337 F N -1.208 118.691 119.950 -0.085 0.000 2.741 337 F HA 0.768 5.290 4.527 -0.009 0.000 0.313 337 F C -0.446 175.264 175.800 -0.149 0.000 1.153 337 F CA -1.130 56.825 58.000 -0.076 0.000 0.931 337 F CB 0.796 39.748 39.000 -0.080 0.000 1.335 337 F HN 0.516 nan 8.300 nan 0.000 0.460 338 T N -0.748 113.879 114.554 0.120 0.000 2.942 338 T HA 0.847 5.193 4.350 -0.008 0.000 0.289 338 T C -1.362 173.520 174.700 0.303 0.000 1.044 338 T CA -0.853 61.298 62.100 0.085 0.000 1.023 338 T CB 1.763 70.771 68.868 0.235 0.000 1.123 338 T HN 0.776 nan 8.240 nan 0.000 0.512 339 V N 1.617 121.800 119.914 0.447 0.000 2.588 339 V HA 0.384 4.500 4.120 -0.008 0.000 0.304 339 V C -0.896 175.310 176.094 0.188 0.000 1.042 339 V CA -0.992 61.469 62.300 0.268 0.000 0.877 339 V CB 1.889 33.834 31.823 0.205 0.000 0.996 339 V HN 0.945 nan 8.190 nan 0.000 0.425 340 D N 3.395 123.888 120.400 0.155 0.000 2.352 340 D HA 0.501 5.136 4.640 -0.008 0.000 0.245 340 D C -0.007 176.312 176.300 0.030 0.000 1.224 340 D CA 0.579 54.642 54.000 0.105 0.000 0.879 340 D CB 1.431 42.322 40.800 0.151 0.000 1.057 340 D HN 0.586 nan 8.370 nan 0.000 0.491 341 S N 2.379 118.072 115.700 -0.012 0.000 2.558 341 S HA 0.379 4.844 4.470 -0.008 0.000 0.277 341 S C -2.301 172.271 174.600 -0.047 0.000 1.143 341 S CA -0.990 57.200 58.200 -0.017 0.000 0.865 341 S CB 1.506 64.723 63.200 0.028 0.000 1.102 341 S HN -0.032 nan 8.310 nan 0.000 0.454 342 P HA 0.132 nan 4.420 nan 0.000 0.223 342 P C 1.417 178.689 177.300 -0.045 0.000 1.151 342 P CA 0.495 63.572 63.100 -0.038 0.000 0.787 342 P CB 0.052 31.739 31.700 -0.021 0.000 0.788 343 L N -1.736 119.468 121.223 -0.032 0.000 2.079 343 L HA -0.034 4.302 4.340 -0.008 0.000 0.210 343 L C 1.149 177.966 176.870 -0.088 0.000 1.081 343 L CA 1.167 55.984 54.840 -0.038 0.000 0.752 343 L CB -1.415 40.641 42.059 -0.004 0.000 0.896 343 L HN 0.148 nan 8.230 nan 0.000 0.433 344 G N -1.631 107.075 108.800 -0.157 0.000 2.719 344 G HA2 -0.210 3.746 3.960 -0.008 0.000 0.686 344 G HA3 -0.210 3.746 3.960 -0.008 0.000 0.686 344 G C -0.055 174.730 174.900 -0.192 0.000 1.201 344 G CA -0.132 44.840 45.100 -0.213 0.000 0.768 344 G HN 0.387 nan 8.290 nan 0.000 0.629 345 H N 0.832 119.828 119.070 -0.123 0.000 2.421 345 H HA -0.046 4.505 4.556 -0.008 0.000 0.298 345 H C 2.850 178.090 175.328 -0.147 0.000 1.087 345 H CA 1.674 57.623 56.048 -0.164 0.000 1.330 345 H CB 0.213 29.875 29.762 -0.166 0.000 1.388 345 H HN 0.497 nan 8.280 nan 0.000 0.526 346 R N 0.401 120.906 120.500 0.007 0.000 2.075 346 R HA -0.031 4.305 4.340 -0.008 0.000 0.232 346 R C 2.586 178.867 176.300 -0.033 0.000 1.126 346 R CA 0.890 56.982 56.100 -0.014 0.000 0.963 346 R CB -0.125 30.170 30.300 -0.009 0.000 0.858 346 R HN 0.256 nan 8.270 nan 0.000 0.435 347 A N 1.103 123.897 122.820 -0.044 0.000 1.969 347 A HA -0.116 4.200 4.320 -0.008 0.000 0.218 347 A C 2.106 179.650 177.584 -0.067 0.000 1.169 347 A CA 1.129 53.145 52.037 -0.036 0.000 0.635 347 A CB -0.394 18.590 19.000 -0.027 0.000 0.810 347 A HN 0.173 nan 8.150 nan 0.000 0.445 348 I N -0.763 119.709 120.570 -0.162 0.000 2.252 348 I HA -0.178 3.988 4.170 -0.008 0.000 0.245 348 I C 2.301 178.300 176.117 -0.197 0.000 1.102 348 I CA 0.860 61.947 61.300 -0.356 0.000 1.385 348 I CB -0.206 37.425 38.000 -0.615 0.000 1.064 348 I HN 0.138 nan 8.210 nan 0.000 0.414 349 V N 0.565 120.404 119.914 -0.125 0.000 2.407 349 V HA -0.325 3.791 4.120 -0.008 0.000 0.248 349 V C 2.468 178.535 176.094 -0.045 0.000 1.055 349 V CA 2.068 64.322 62.300 -0.077 0.000 1.049 349 V CB -0.636 31.149 31.823 -0.064 0.000 0.662 349 V HN 0.529 nan 8.190 nan 0.000 0.455 350 Q N 0.121 119.904 119.800 -0.029 0.000 2.050 350 Q HA -0.291 4.044 4.340 -0.008 0.000 0.202 350 Q C 2.295 178.296 176.000 0.003 0.000 0.980 350 Q CA 2.061 57.859 55.803 -0.008 0.000 0.840 350 Q CB -0.097 28.643 28.738 0.004 0.000 0.898 350 Q HN 0.476 nan 8.270 nan 0.000 0.424 351 K N 0.603 121.024 120.400 0.035 0.000 2.057 351 K HA -0.101 4.215 4.320 -0.008 0.000 0.207 351 K C 1.932 178.581 176.600 0.080 0.000 1.049 351 K CA 1.338 57.683 56.287 0.096 0.000 0.931 351 K CB -0.462 32.180 32.500 0.236 0.000 0.714 351 K HN 0.322 nan 8.250 nan 0.000 0.440 352 L N 0.443 121.704 121.223 0.063 0.000 2.046 352 L HA -0.158 4.178 4.340 -0.008 0.000 0.208 352 L C 2.556 179.360 176.870 -0.110 0.000 1.077 352 L CA 1.826 56.675 54.840 0.014 0.000 0.747 352 L CB -0.441 41.620 42.059 0.002 0.000 0.896 352 L HN 0.404 nan 8.230 nan 0.000 0.432 353 E N 0.239 120.344 120.200 -0.159 0.000 2.150 353 E HA -0.271 4.075 4.350 -0.008 0.000 0.193 353 E C 1.961 178.445 176.600 -0.193 0.000 0.985 353 E CA 0.877 57.085 56.400 -0.320 0.000 0.814 353 E CB 0.168 29.749 29.700 -0.199 0.000 0.752 353 E HN 0.278 nan 8.360 nan 0.000 0.466 354 E N 0.556 120.714 120.200 -0.071 0.000 2.204 354 E HA -0.164 4.181 4.350 -0.008 0.000 0.195 354 E C 1.085 177.678 176.600 -0.012 0.000 0.990 354 E CA 1.145 57.534 56.400 -0.018 0.000 0.821 354 E CB 0.129 29.837 29.700 0.013 0.000 0.750 354 E HN 0.352 nan 8.360 nan 0.000 0.477 355 Q N -0.474 119.310 119.800 -0.028 0.000 2.220 355 Q HA 0.265 4.600 4.340 -0.008 0.000 0.205 355 Q C -0.455 175.559 176.000 0.023 0.000 0.865 355 Q CA -0.156 55.657 55.803 0.016 0.000 0.960 355 Q CB 0.452 29.205 28.738 0.025 0.000 1.097 355 Q HN 0.101 nan 8.270 nan 0.000 0.493 356 R N 0.381 120.827 120.500 -0.090 0.000 3.525 356 R HA -0.177 4.158 4.340 -0.008 0.000 0.276 356 R C -0.878 175.359 176.300 -0.105 0.000 1.116 356 R CA 0.549 56.579 56.100 -0.117 0.000 0.745 356 R CB -2.163 28.239 30.300 0.170 0.000 1.185 356 R HN 0.302 nan 8.270 nan 0.000 0.454 357 I N 0.941 121.346 120.570 -0.275 0.000 2.382 357 I HA 0.261 4.426 4.170 -0.008 0.000 0.286 357 I C -0.275 175.703 176.117 -0.233 0.000 1.002 357 I CA -0.775 60.497 61.300 -0.046 0.000 1.135 357 I CB 1.044 39.038 38.000 -0.010 0.000 1.288 357 I HN -0.053 nan 8.210 nan 0.000 0.448 358 Y N 7.069 127.453 120.300 0.139 0.000 2.402 358 Y HA 0.585 5.132 4.550 -0.005 0.000 0.332 358 Y C -0.340 175.534 175.900 -0.044 0.000 0.960 358 Y CA -0.592 57.521 58.100 0.021 0.000 1.228 358 Y CB 0.967 39.409 38.460 -0.030 0.000 1.120 358 Y HN 0.386 nan 8.280 nan 0.000 0.491 359 L N 3.155 124.421 121.223 0.072 0.000 2.183 359 L HA 0.732 5.068 4.340 -0.008 0.000 0.253 359 L C -0.650 176.220 176.870 0.001 0.000 1.048 359 L CA -1.221 53.638 54.840 0.031 0.000 0.890 359 L CB 1.999 44.070 42.059 0.019 0.000 1.476 359 L HN 0.608 nan 8.230 nan 0.000 0.455 360 R N -1.685 118.802 120.500 -0.022 0.000 2.740 360 R HA 0.743 5.078 4.340 -0.008 0.000 0.273 360 R C -1.251 175.013 176.300 -0.062 0.000 0.998 360 R CA -0.621 55.470 56.100 -0.015 0.000 0.900 360 R CB 1.449 31.766 30.300 0.029 0.000 1.223 360 R HN 0.588 nan 8.270 nan 0.000 0.466 361 T N 0.595 115.123 114.554 -0.044 0.000 2.910 361 T HA 0.452 4.797 4.350 -0.008 0.000 0.293 361 T C 0.384 175.077 174.700 -0.012 0.000 1.015 361 T CA -0.710 61.349 62.100 -0.069 0.000 1.094 361 T CB 0.686 69.535 68.868 -0.032 0.000 0.968 361 T HN 0.374 nan 8.240 nan 0.000 0.521 362 I N 2.273 122.813 120.570 -0.051 0.000 2.404 362 I HA 0.399 4.565 4.170 -0.008 0.000 0.293 362 I C 1.229 177.342 176.117 -0.007 0.000 0.992 362 I CA -1.102 60.199 61.300 0.001 0.000 1.149 362 I CB 1.139 39.062 38.000 -0.129 0.000 1.315 362 I HN 0.962 nan 8.210 nan 0.000 0.446 363 A N 4.302 127.158 122.820 0.060 0.000 2.016 363 A HA -0.013 4.302 4.320 -0.008 0.000 0.217 363 A C 0.453 178.033 177.584 -0.007 0.000 1.162 363 A CA 1.056 53.113 52.037 0.033 0.000 0.662 363 A CB -0.114 18.920 19.000 0.056 0.000 0.812 363 A HN 0.709 nan 8.150 nan 0.000 0.450 364 D N -0.934 119.441 120.400 -0.042 0.000 2.613 364 D HA 0.338 4.973 4.640 -0.008 0.000 0.230 364 D C -3.047 173.138 176.300 -0.191 0.000 1.365 364 D CA -1.479 52.467 54.000 -0.090 0.000 0.976 364 D CB 1.989 42.751 40.800 -0.063 0.000 1.415 364 D HN 0.034 nan 8.370 nan 0.000 0.589 365 P HA 0.202 nan 4.420 nan 0.000 0.276 365 P C -0.317 176.928 177.300 -0.091 0.000 1.261 365 P CA -0.441 62.592 63.100 -0.111 0.000 0.800 365 P CB 0.777 32.416 31.700 -0.103 0.000 1.066 366 D N 0.476 120.855 120.400 -0.034 0.000 2.342 366 D HA 0.204 4.840 4.640 -0.008 0.000 0.260 366 D C -0.210 176.106 176.300 0.027 0.000 1.278 366 D CA 0.069 54.087 54.000 0.031 0.000 0.910 366 D CB -0.842 39.999 40.800 0.069 0.000 1.079 366 D HN 0.512 nan 8.370 nan 0.000 0.496 367 C N 2.418 121.618 119.300 -0.168 0.000 3.276 367 C HA 0.678 5.134 4.460 -0.008 0.000 0.356 367 C C -0.744 173.842 174.990 -0.673 0.000 1.477 367 C CA -1.079 57.611 59.018 -0.545 0.000 1.204 367 C CB 0.312 27.835 27.740 -0.361 0.000 1.637 367 C HN 0.461 nan 8.230 nan 0.000 0.446 368 I N 1.380 121.377 120.570 -0.955 0.000 2.530 368 I HA 0.627 4.792 4.170 -0.008 0.000 0.297 368 I C -0.038 175.627 176.117 -0.753 0.000 1.011 368 I CA -0.464 60.315 61.300 -0.868 0.000 1.107 368 I CB 1.641 38.963 38.000 -1.130 0.000 1.285 368 I HN 0.737 nan 8.210 nan 0.000 0.436 369 R N 4.233 124.523 120.500 -0.350 0.000 2.534 369 R HA 0.816 5.152 4.340 -0.008 0.000 0.301 369 R C -1.430 174.888 176.300 0.031 0.000 0.961 369 R CA -0.508 55.519 56.100 -0.120 0.000 0.871 369 R CB 1.955 32.235 30.300 -0.033 0.000 1.170 369 R HN 0.779 nan 8.270 nan 0.000 0.446 370 A N 3.372 126.286 122.820 0.156 0.000 2.342 370 A HA 0.567 4.883 4.320 -0.008 0.000 0.323 370 A C -1.012 176.761 177.584 0.315 0.000 1.125 370 A CA -0.630 51.528 52.037 0.202 0.000 0.785 370 A CB 1.106 20.147 19.000 0.070 0.000 1.221 370 A HN 0.808 nan 8.150 nan 0.000 0.463 371 C N 1.523 121.079 119.300 0.427 0.000 2.298 371 C HA 0.567 5.023 4.460 -0.008 0.000 0.323 371 C C 0.099 175.508 174.990 0.699 0.000 1.284 371 C CA -0.718 58.620 59.018 0.534 0.000 1.577 371 C CB -0.402 27.558 27.740 0.365 0.000 2.249 371 C HN 0.795 nan 8.230 nan 0.000 0.497 372 C N 3.027 122.699 119.300 0.620 0.000 2.281 372 C HA 0.511 4.967 4.460 -0.008 0.000 0.325 372 C C 0.338 175.529 174.990 0.335 0.000 1.282 372 C CA -0.170 59.138 59.018 0.483 0.000 1.640 372 C CB -0.832 27.148 27.740 0.401 0.000 2.288 372 C HN 0.980 nan 8.230 nan 0.000 0.507 373 H N 0.356 119.331 119.070 -0.158 0.000 2.649 373 H HA 0.321 4.872 4.556 -0.008 0.000 0.337 373 H C 0.548 175.737 175.328 -0.230 0.000 1.282 373 H CA -0.749 55.108 56.048 -0.317 0.000 1.333 373 H CB 1.018 29.978 29.762 -1.337 0.000 1.787 373 H HN 0.752 nan 8.280 nan 0.000 0.632 374 Y N 0.738 121.065 120.300 0.044 0.000 2.574 374 Y HA -0.001 4.545 4.550 -0.007 0.000 0.294 374 Y C 1.335 177.113 175.900 -0.203 0.000 1.142 374 Y CA 0.794 58.833 58.100 -0.102 0.000 1.314 374 Y CB -0.587 37.808 38.460 -0.109 0.000 0.991 374 Y HN 0.456 nan 8.280 nan 0.000 0.555 375 I N -1.981 118.121 120.570 -0.781 0.000 3.883 375 I HA 0.266 4.432 4.170 -0.008 0.000 0.326 375 I C 0.035 175.972 176.117 -0.300 0.000 1.283 375 I CA -0.216 60.718 61.300 -0.611 0.000 1.161 375 I CB -0.329 37.089 38.000 -0.971 0.000 1.012 375 I HN -0.063 nan 8.210 nan 0.000 0.421 376 T N 3.000 117.423 114.554 -0.218 0.000 2.907 376 T HA 0.267 4.612 4.350 -0.008 0.000 0.298 376 T C -0.228 174.459 174.700 -0.021 0.000 1.017 376 T CA -0.143 61.915 62.100 -0.069 0.000 1.118 376 T CB 1.047 69.924 68.868 0.015 0.000 0.948 376 T HN 0.506 nan 8.240 nan 0.000 0.531 377 D N 0.452 120.859 120.400 0.011 0.000 2.467 377 D HA 0.299 4.934 4.640 -0.008 0.000 0.245 377 D C 0.736 177.067 176.300 0.053 0.000 1.038 377 D CA -0.919 53.086 54.000 0.008 0.000 1.038 377 D CB 0.745 41.543 40.800 -0.003 0.000 1.278 377 D HN 0.417 nan 8.370 nan 0.000 0.564 378 E N -0.543 119.633 120.200 -0.041 0.000 2.204 378 E HA -0.184 4.161 4.350 -0.008 0.000 0.194 378 E C 1.336 178.031 176.600 0.157 0.000 0.989 378 E CA 0.741 57.114 56.400 -0.044 0.000 0.824 378 E CB 0.120 29.566 29.700 -0.423 0.000 0.756 378 E HN 0.675 nan 8.360 nan 0.000 0.477 379 E N 1.374 121.640 120.200 0.110 0.000 2.077 379 E HA -0.221 4.124 4.350 -0.008 0.000 0.193 379 E C 1.696 178.425 176.600 0.214 0.000 0.989 379 E CA 1.051 57.533 56.400 0.137 0.000 0.800 379 E CB 0.154 29.900 29.700 0.076 0.000 0.746 379 E HN 0.266 nan 8.360 nan 0.000 0.452 380 E N 0.283 120.618 120.200 0.225 0.000 2.077 380 E HA -0.173 4.172 4.350 -0.008 0.000 0.193 380 E C 2.196 179.112 176.600 0.527 0.000 0.989 380 E CA 1.141 57.742 56.400 0.333 0.000 0.800 380 E CB -0.061 29.752 29.700 0.189 0.000 0.746 380 E HN 0.378 nan 8.360 nan 0.000 0.452 381 I N 1.570 122.452 120.570 0.520 0.000 2.202 381 I HA -0.251 3.914 4.170 -0.008 0.000 0.242 381 I C 1.991 178.289 176.117 0.301 0.000 1.091 381 I CA 0.723 62.318 61.300 0.491 0.000 1.368 381 I CB -0.252 38.072 38.000 0.540 0.000 1.058 381 I HN 0.083 nan 8.210 nan 0.000 0.410 382 N N -0.050 118.843 118.700 0.322 0.000 2.223 382 N HA -0.237 4.498 4.740 -0.008 0.000 0.185 382 N C 1.817 177.449 175.510 0.202 0.000 1.016 382 N CA 1.280 54.463 53.050 0.221 0.000 0.863 382 N CB -0.482 38.141 38.487 0.226 0.000 0.983 382 N HN 0.435 nan 8.380 nan 0.000 0.429 383 H N 0.936 120.092 119.070 0.143 0.000 2.299 383 H HA -0.009 4.542 4.556 -0.009 0.000 0.302 383 H C 2.001 177.389 175.328 0.100 0.000 1.078 383 H CA 1.145 57.264 56.048 0.119 0.000 1.323 383 H CB -0.595 29.258 29.762 0.151 0.000 1.381 383 H HN 0.101 nan 8.280 nan 0.000 0.498 384 L N 0.276 121.525 121.223 0.044 0.000 2.042 384 L HA -0.139 4.196 4.340 -0.008 0.000 0.210 384 L C 2.150 178.942 176.870 -0.130 0.000 1.076 384 L CA 1.646 56.417 54.840 -0.114 0.000 0.749 384 L CB -0.875 41.072 42.059 -0.188 0.000 0.893 384 L HN 0.394 nan 8.230 nan 0.000 0.432 385 L N -0.596 120.571 121.223 -0.092 0.000 2.046 385 L HA -0.166 4.169 4.340 -0.008 0.000 0.208 385 L C 2.709 179.529 176.870 -0.083 0.000 1.077 385 L CA 1.147 55.915 54.840 -0.120 0.000 0.747 385 L CB -1.000 40.987 42.059 -0.121 0.000 0.896 385 L HN 0.409 nan 8.230 nan 0.000 0.432 386 A N -0.094 122.703 122.820 -0.038 0.000 1.902 386 A HA -0.169 4.147 4.320 -0.008 0.000 0.217 386 A C 2.334 179.882 177.584 -0.061 0.000 1.181 386 A CA 1.327 53.348 52.037 -0.026 0.000 0.623 386 A CB -0.308 18.718 19.000 0.044 0.000 0.818 386 A HN 0.248 nan 8.150 nan 0.000 0.443 387 R N -0.447 119.995 120.500 -0.098 0.000 2.119 387 R HA 0.157 4.492 4.340 -0.008 0.000 0.222 387 R C 1.979 178.254 176.300 -0.042 0.000 1.088 387 R CA 0.634 56.670 56.100 -0.107 0.000 0.984 387 R CB -1.152 29.057 30.300 -0.151 0.000 0.884 387 R HN 0.560 nan 8.270 nan 0.000 0.447 388 L N 0.524 121.762 121.223 0.025 0.000 2.141 388 L HA -0.064 4.271 4.340 -0.008 0.000 0.209 388 L C 2.283 179.230 176.870 0.128 0.000 1.094 388 L CA 1.083 56.029 54.840 0.177 0.000 0.763 388 L CB -0.485 41.579 42.059 0.008 0.000 0.908 388 L HN 0.133 nan 8.230 nan 0.000 0.437 389 A N -0.450 122.360 122.820 -0.017 0.000 2.024 389 A HA -0.228 4.088 4.320 -0.008 0.000 0.220 389 A C 1.702 179.260 177.584 -0.043 0.000 1.164 389 A CA 1.704 53.719 52.037 -0.036 0.000 0.643 389 A CB -0.425 18.533 19.000 -0.071 0.000 0.806 389 A HN 0.397 nan 8.150 nan 0.000 0.451 390 D N -1.081 119.218 120.400 -0.168 0.000 2.378 390 D HA 0.028 4.664 4.640 -0.008 0.000 0.222 390 D C -0.153 175.913 176.300 -0.391 0.000 0.980 390 D CA 0.518 54.330 54.000 -0.314 0.000 0.907 390 D CB -0.114 40.409 40.800 -0.463 0.000 0.899 390 D HN 0.485 nan 8.370 nan 0.000 0.527 391 F N 0.184 120.150 119.950 0.026 0.000 2.399 391 F HA 0.568 5.095 4.527 0.000 0.000 0.328 391 F C 1.240 177.069 175.800 0.048 0.000 1.084 391 F CA -0.391 57.625 58.000 0.027 0.000 1.053 391 F CB 2.107 41.127 39.000 0.034 0.000 1.209 391 F HN -0.216 nan 8.300 nan 0.000 0.502 392 G N 1.361 110.244 108.800 0.139 0.000 2.466 392 G HA2 0.509 4.464 3.960 -0.008 0.000 0.291 392 G HA3 0.509 4.464 3.960 -0.008 0.000 0.291 392 G C -3.282 171.495 174.900 -0.205 0.000 1.460 392 G CA -1.063 43.945 45.100 -0.153 0.000 0.791 392 G HN 0.343 nan 8.290 nan 0.000 0.505 393 P HA 0.000 nan 4.420 nan 0.000 0.216 393 P CA 0.000 62.986 63.100 -0.191 0.000 0.800 393 P CB 0.000 31.589 31.700 -0.185 0.000 0.726