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 3bry_1_B DATA FIRST_RESID 3 DATA SEQUENCE VFNLEGFGPV SRAMGGTGAA FDIGPAAMME NPATLGLMGE GRHFSLGLDV DATA SEQUENCE VSTDIKVTXX XXXXTASSGN HGNNNGPYFA PQTAFVYRQG RYAFGAGIFA DATA SEQUENCE EGGLGTQYGG SSFLSRTSNG VDTGLDQFSR LLVLRVPFSA AYHVTDKLTV DATA SEQUENCE GASVDAVWTS LNLGTLLDVS QIGTLAGQGR VSGTLVPTLL GVPGLSGGYI DATA SEQUENCE DFSXXXXXXX GVQAWGIGGR LGLTYQVTPD TRIGAAYQAK THVGDLTGQA DATA SEQUENCE TLSAVXXXXG NIPLKGDVTV RNFQMPAQLT VGISHQFNDQ LSVSADYQRV DATA SEQUENCE FWSSVMKDMN VGFVQSGSAA NLDLSLPQNY RDISVFGIGA EYRYNAKWTF DATA SEQUENCE RGGFHYAQEX XXXXXXXXXX XXXXTTSLTG GVSYAIGKND VIDFALSVAL DATA SEQUENCE RKTXXXXXXX XXXXXXSVTH SQVNAVIAYQ KRFH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 175.996 176.094 -0.163 0.000 1.182 3 V CA 0.000 62.192 62.300 -0.180 0.000 1.235 3 V CB 0.000 31.555 31.823 -0.446 0.000 1.184 4 F N 1.205 121.198 119.950 0.071 0.000 2.446 4 F HA 0.405 4.903 4.527 -0.048 0.000 0.292 4 F C 2.069 177.878 175.800 0.014 0.000 1.096 4 F CA 1.521 59.573 58.000 0.088 0.000 1.438 4 F CB 0.281 39.329 39.000 0.080 0.000 1.107 4 F HN 0.261 nan 8.300 nan 0.000 0.546 5 N N -0.164 118.613 118.700 0.128 0.000 1.784 5 N HA 0.331 5.043 4.740 -0.047 0.000 0.206 5 N C -0.872 174.627 175.510 -0.018 0.000 1.201 5 N CA 0.352 53.407 53.050 0.008 0.000 1.029 5 N CB 0.330 38.760 38.487 -0.095 0.000 1.344 5 N HN -0.008 nan 8.380 nan 0.000 0.412 6 L N 0.488 121.646 121.223 -0.109 0.000 3.946 6 L HA -0.033 4.279 4.340 -0.047 0.000 0.537 6 L C -0.999 175.669 176.870 -0.336 0.000 1.093 6 L CA 0.092 54.846 54.840 -0.142 0.000 1.152 6 L CB -0.439 41.623 42.059 0.004 0.000 2.009 6 L HN 0.435 nan 8.230 nan 0.000 0.977 7 E N 2.380 122.345 120.200 -0.392 0.000 2.633 7 E HA 0.403 4.725 4.350 -0.047 0.000 0.214 7 E C 0.632 177.019 176.600 -0.355 0.000 0.898 7 E CA 0.653 56.774 56.400 -0.465 0.000 1.422 7 E CB 1.586 31.056 29.700 -0.385 0.000 1.398 7 E HN 0.981 nan 8.360 nan 0.000 0.752 8 G N 1.393 109.974 108.800 -0.364 0.000 2.662 8 G HA2 -0.159 3.773 3.960 -0.047 0.000 0.686 8 G HA3 -0.159 3.773 3.960 -0.047 0.000 0.686 8 G C -0.943 173.733 174.900 -0.374 0.000 1.271 8 G CA -0.831 44.116 45.100 -0.254 0.000 0.816 8 G HN -0.009 nan 8.290 nan 0.000 0.608 9 F N 1.212 121.110 119.950 -0.086 0.000 2.443 9 F HA 0.701 5.200 4.527 -0.046 0.000 0.335 9 F C 1.040 176.832 175.800 -0.012 0.000 1.104 9 F CA 0.699 58.662 58.000 -0.061 0.000 1.013 9 F CB 1.867 40.767 39.000 -0.166 0.000 1.136 9 F HN 1.892 nan 8.300 nan 0.000 0.470 10 G N 3.752 112.678 108.800 0.211 0.000 2.712 10 G HA2 -0.130 3.802 3.960 -0.047 0.000 0.686 10 G HA3 -0.130 3.802 3.960 -0.047 0.000 0.686 10 G C -2.227 172.717 174.900 0.074 0.000 1.321 10 G CA -0.815 44.387 45.100 0.170 0.000 0.813 10 G HN 0.451 nan 8.290 nan 0.000 0.599 11 P HA -0.102 nan 4.420 nan 0.000 0.215 11 P C 2.084 179.393 177.300 0.015 0.000 1.153 11 P CA 1.902 65.015 63.100 0.021 0.000 0.853 11 P CB 0.036 31.770 31.700 0.056 0.000 0.788 12 V N 0.626 120.572 119.914 0.053 0.000 2.237 12 V HA -0.222 3.870 4.120 -0.047 0.000 0.245 12 V C 3.052 179.154 176.094 0.014 0.000 1.046 12 V CA 2.587 64.923 62.300 0.060 0.000 1.007 12 V CB -1.616 30.287 31.823 0.133 0.000 0.638 12 V HN 0.251 nan 8.190 nan 0.000 0.445 13 S N -0.713 115.002 115.700 0.026 0.000 2.356 13 S HA -0.260 4.182 4.470 -0.047 0.000 0.223 13 S C 2.228 176.790 174.600 -0.064 0.000 1.032 13 S CA 2.029 60.222 58.200 -0.011 0.000 1.005 13 S CB -0.336 62.878 63.200 0.023 0.000 0.867 13 S HN 0.508 nan 8.310 nan 0.000 0.449 14 R N 0.416 120.871 120.500 -0.074 0.000 2.073 14 R HA -0.019 4.293 4.340 -0.047 0.000 0.234 14 R C 2.294 178.527 176.300 -0.113 0.000 1.134 14 R CA 1.416 57.440 56.100 -0.126 0.000 0.952 14 R CB -0.636 29.579 30.300 -0.142 0.000 0.850 14 R HN 0.460 nan 8.270 nan 0.000 0.433 15 A N -0.023 122.747 122.820 -0.084 0.000 2.172 15 A HA -0.035 4.257 4.320 -0.047 0.000 0.216 15 A C 1.340 178.896 177.584 -0.047 0.000 1.154 15 A CA 0.917 52.917 52.037 -0.061 0.000 0.701 15 A CB -0.050 18.930 19.000 -0.033 0.000 0.789 15 A HN 0.329 nan 8.150 nan 0.000 0.465 16 M N -0.766 118.790 119.600 -0.074 0.000 2.959 16 M HA 0.284 4.736 4.480 -0.047 0.000 0.337 16 M C 0.927 177.173 176.300 -0.089 0.000 1.220 16 M CA 0.420 55.663 55.300 -0.095 0.000 0.893 16 M CB 0.555 33.042 32.600 -0.190 0.000 1.322 16 M HN 0.486 nan 8.290 nan 0.000 0.519 17 G N 0.056 108.816 108.800 -0.065 0.000 2.153 17 G HA2 -0.254 3.678 3.960 -0.047 0.000 0.252 17 G HA3 -0.254 3.678 3.960 -0.047 0.000 0.252 17 G C 0.815 175.669 174.900 -0.077 0.000 0.994 17 G CA 0.277 45.344 45.100 -0.055 0.000 0.698 17 G HN 0.892 nan 8.290 nan 0.000 0.521 18 G N -2.156 106.575 108.800 -0.114 0.000 2.184 18 G HA2 -0.124 3.808 3.960 -0.047 0.000 0.264 18 G HA3 -0.124 3.808 3.960 -0.047 0.000 0.264 18 G C 0.693 175.549 174.900 -0.073 0.000 0.975 18 G CA 1.233 46.261 45.100 -0.120 0.000 0.642 18 G HN 1.667 nan 8.290 nan 0.000 0.536 19 T N -0.234 114.272 114.554 -0.080 0.000 2.856 19 T HA 0.500 4.821 4.350 -0.047 0.000 0.306 19 T C 1.404 176.088 174.700 -0.026 0.000 1.062 19 T CA 1.642 63.699 62.100 -0.072 0.000 1.083 19 T CB 0.861 69.660 68.868 -0.115 0.000 0.984 19 T HN 1.602 nan 8.240 nan 0.000 0.542 20 G N 0.040 108.851 108.800 0.017 0.000 4.511 20 G HA2 0.214 4.146 3.960 -0.047 0.000 0.220 20 G HA3 0.214 4.146 3.960 -0.047 0.000 0.220 20 G C 0.992 175.946 174.900 0.090 0.000 0.733 20 G CA 0.562 45.712 45.100 0.082 0.000 0.897 20 G HN 0.855 nan 8.290 nan 0.000 0.691 21 A N 0.429 123.293 122.820 0.072 0.000 1.972 21 A HA 0.530 4.822 4.320 -0.047 0.000 0.219 21 A C 2.074 179.710 177.584 0.087 0.000 1.169 21 A CA 2.470 54.550 52.037 0.072 0.000 0.635 21 A CB -0.122 18.922 19.000 0.072 0.000 0.810 21 A HN 1.403 nan 8.150 nan 0.000 0.446 22 A N -2.582 120.308 122.820 0.117 0.000 2.610 22 A HA 0.603 4.895 4.320 -0.047 0.000 0.291 22 A C -0.241 177.433 177.584 0.150 0.000 1.116 22 A CA -0.348 51.754 52.037 0.109 0.000 0.963 22 A CB 0.038 19.100 19.000 0.104 0.000 1.220 22 A HN 0.366 nan 8.150 nan 0.000 0.530 23 F N 0.016 119.962 119.950 -0.007 0.000 2.577 23 F HA 0.543 5.045 4.527 -0.042 0.000 0.318 23 F C -0.729 175.055 175.800 -0.026 0.000 1.065 23 F CA -1.051 56.940 58.000 -0.015 0.000 0.929 23 F CB 1.588 40.587 39.000 -0.002 0.000 1.237 23 F HN 0.060 nan 8.300 nan 0.000 0.468 24 D N 4.943 125.007 120.400 -0.562 0.000 2.402 24 D HA 0.121 4.733 4.640 -0.047 0.000 0.235 24 D C 0.701 176.946 176.300 -0.092 0.000 1.226 24 D CA -0.032 53.780 54.000 -0.313 0.000 0.918 24 D CB 0.077 40.640 40.800 -0.395 0.000 1.043 24 D HN 0.554 nan 8.370 nan 0.000 0.506 25 I N 0.925 121.545 120.570 0.084 0.000 3.861 25 I HA 0.466 4.608 4.170 -0.047 0.000 0.329 25 I C 0.939 177.089 176.117 0.055 0.000 1.321 25 I CA -0.276 61.116 61.300 0.154 0.000 1.126 25 I CB -0.331 37.765 38.000 0.160 0.000 1.018 25 I HN 0.414 nan 8.210 nan 0.000 0.407 26 G N 2.209 110.993 108.800 -0.027 0.000 2.660 26 G HA2 -0.215 3.717 3.960 -0.047 0.000 0.215 26 G HA3 -0.215 3.717 3.960 -0.047 0.000 0.215 26 G C -2.069 172.804 174.900 -0.046 0.000 1.345 26 G CA -0.289 44.774 45.100 -0.060 0.000 0.877 26 G HN 0.153 nan 8.290 nan 0.000 0.549 27 P HA -0.021 nan 4.420 nan 0.000 0.218 27 P C 2.143 179.488 177.300 0.075 0.000 1.146 27 P CA 2.807 65.931 63.100 0.040 0.000 0.813 27 P CB -0.154 31.607 31.700 0.103 0.000 0.778 28 A N 0.105 122.976 122.820 0.086 0.000 2.131 28 A HA -0.154 4.138 4.320 -0.047 0.000 0.220 28 A C 2.246 179.685 177.584 -0.242 0.000 1.158 28 A CA 1.737 53.714 52.037 -0.100 0.000 0.665 28 A CB -1.486 17.560 19.000 0.076 0.000 0.795 28 A HN 0.218 nan 8.150 nan 0.000 0.460 29 A N -0.319 122.430 122.820 -0.118 0.000 2.032 29 A HA -0.213 4.079 4.320 -0.047 0.000 0.221 29 A C 2.113 179.589 177.584 -0.179 0.000 1.165 29 A CA 1.836 53.806 52.037 -0.112 0.000 0.645 29 A CB -0.616 18.342 19.000 -0.070 0.000 0.807 29 A HN 0.588 nan 8.150 nan 0.000 0.453 30 M N -1.533 117.931 119.600 -0.227 0.000 2.267 30 M HA -0.141 4.310 4.480 -0.047 0.000 0.263 30 M C 1.542 177.614 176.300 -0.380 0.000 1.063 30 M CA 1.166 56.323 55.300 -0.238 0.000 1.090 30 M CB -0.284 32.208 32.600 -0.180 0.000 1.392 30 M HN 0.313 nan 8.290 nan 0.000 0.422 31 M N -1.293 117.934 119.600 -0.622 0.000 2.465 31 M HA 0.115 4.567 4.480 -0.047 0.000 0.249 31 M C 1.126 177.150 176.300 -0.460 0.000 1.130 31 M CA 0.871 55.689 55.300 -0.804 0.000 1.067 31 M CB -0.434 31.119 32.600 -1.745 0.000 1.394 31 M HN 0.230 nan 8.290 nan 0.000 0.483 32 E N 0.290 120.339 120.200 -0.252 0.000 2.513 32 E HA 0.156 4.478 4.350 -0.047 0.000 0.225 32 E C 0.355 176.916 176.600 -0.066 0.000 1.019 32 E CA -0.104 56.242 56.400 -0.091 0.000 1.041 32 E CB 0.469 30.162 29.700 -0.011 0.000 2.093 32 E HN 0.298 nan 8.360 nan 0.000 0.551 33 N N 1.422 120.096 118.700 -0.042 0.000 2.626 33 N HA 0.165 4.876 4.740 -0.047 0.000 0.249 33 N C -2.376 173.117 175.510 -0.027 0.000 1.021 33 N CA -1.756 51.285 53.050 -0.015 0.000 0.886 33 N CB 1.505 40.002 38.487 0.016 0.000 1.149 33 N HN -0.150 nan 8.380 nan 0.000 0.517 34 P HA -0.158 nan 4.420 nan 0.000 0.218 34 P C 0.970 178.259 177.300 -0.019 0.000 1.146 34 P CA 0.899 63.980 63.100 -0.031 0.000 0.813 34 P CB 0.243 31.935 31.700 -0.013 0.000 0.778 35 A N -1.203 121.617 122.820 -0.000 0.000 2.024 35 A HA -0.190 4.102 4.320 -0.047 0.000 0.220 35 A C 2.276 179.855 177.584 -0.008 0.000 1.164 35 A CA 2.079 54.120 52.037 0.007 0.000 0.643 35 A CB -1.874 17.143 19.000 0.028 0.000 0.806 35 A HN 0.144 nan 8.150 nan 0.000 0.451 36 T N 0.285 114.827 114.554 -0.019 0.000 2.881 36 T HA 0.045 4.367 4.350 -0.047 0.000 0.270 36 T C 0.770 175.431 174.700 -0.064 0.000 1.068 36 T CA 0.478 62.555 62.100 -0.038 0.000 1.131 36 T CB -0.551 68.301 68.868 -0.027 0.000 0.871 36 T HN 0.378 nan 8.240 nan 0.000 0.479 37 L N 0.018 121.201 121.223 -0.066 0.000 2.479 37 L HA 0.351 4.663 4.340 -0.047 0.000 0.270 37 L C 1.801 178.624 176.870 -0.077 0.000 1.236 37 L CA 0.412 55.197 54.840 -0.092 0.000 0.823 37 L CB -0.074 41.935 42.059 -0.084 0.000 1.098 37 L HN 0.367 nan 8.230 nan 0.000 0.500 38 G N 1.064 109.810 108.800 -0.089 0.000 2.159 38 G HA2 -0.269 3.662 3.960 -0.047 0.000 0.256 38 G HA3 -0.269 3.662 3.960 -0.047 0.000 0.256 38 G C 0.360 175.306 174.900 0.078 0.000 0.977 38 G CA 0.353 45.436 45.100 -0.028 0.000 0.652 38 G HN 0.470 nan 8.290 nan 0.000 0.531 39 L N 0.132 121.327 121.223 -0.047 0.000 2.609 39 L HA 0.600 4.912 4.340 -0.047 0.000 0.230 39 L C 1.768 178.557 176.870 -0.135 0.000 1.087 39 L CA 0.385 55.164 54.840 -0.101 0.000 0.874 39 L CB -0.069 41.902 42.059 -0.146 0.000 1.114 39 L HN 0.377 nan 8.230 nan 0.000 0.488 40 M N -0.610 118.901 119.600 -0.147 0.000 2.198 40 M HA 0.293 4.745 4.480 -0.047 0.000 0.315 40 M C 0.750 176.985 176.300 -0.110 0.000 1.134 40 M CA 0.274 55.451 55.300 -0.204 0.000 1.171 40 M CB 0.086 32.474 32.600 -0.353 0.000 1.413 40 M HN 0.204 nan 8.290 nan 0.000 0.467 41 G N 0.757 109.513 108.800 -0.073 0.000 2.420 41 G HA2 0.260 4.192 3.960 -0.047 0.000 0.284 41 G HA3 0.260 4.192 3.960 -0.047 0.000 0.284 41 G C -0.481 174.447 174.900 0.047 0.000 1.177 41 G CA -0.600 44.491 45.100 -0.015 0.000 0.841 41 G HN 0.737 nan 8.290 nan 0.000 0.527 42 E N -0.121 120.068 120.200 -0.018 0.000 2.508 42 E HA 0.366 4.688 4.350 -0.047 0.000 0.266 42 E C 0.842 177.360 176.600 -0.137 0.000 1.010 42 E CA 1.411 57.777 56.400 -0.057 0.000 0.955 42 E CB 0.497 30.184 29.700 -0.021 0.000 0.946 42 E HN 0.976 nan 8.360 nan 0.000 0.454 43 G N 1.493 110.160 108.800 -0.222 0.000 2.331 43 G HA2 -0.051 3.881 3.960 -0.047 0.000 0.402 43 G HA3 -0.051 3.881 3.960 -0.047 0.000 0.402 43 G C -1.319 173.344 174.900 -0.395 0.000 1.275 43 G CA -1.069 43.873 45.100 -0.263 0.000 1.003 43 G HN 0.423 nan 8.290 nan 0.000 0.500 44 R N 0.280 120.604 120.500 -0.294 0.000 2.445 44 R HA 0.636 4.948 4.340 -0.047 0.000 0.308 44 R C -0.719 175.345 176.300 -0.394 0.000 0.961 44 R CA -0.839 55.100 56.100 -0.267 0.000 0.862 44 R CB 1.430 31.843 30.300 0.188 0.000 1.144 44 R HN 0.578 nan 8.270 nan 0.000 0.447 45 H N 2.946 121.759 119.070 -0.427 0.000 2.489 45 H HA 0.339 4.867 4.556 -0.047 0.000 0.343 45 H C -0.848 174.240 175.328 -0.401 0.000 1.086 45 H CA -0.509 55.398 56.048 -0.234 0.000 1.198 45 H CB 1.489 31.111 29.762 -0.234 0.000 1.490 45 H HN 0.331 nan 8.280 nan 0.000 0.504 46 F N 0.715 120.728 119.950 0.106 0.000 2.482 46 F HA 0.316 4.815 4.527 -0.048 0.000 0.331 46 F C 0.587 176.412 175.800 0.041 0.000 1.115 46 F CA -0.530 57.553 58.000 0.138 0.000 0.955 46 F CB 2.185 41.315 39.000 0.215 0.000 1.136 46 F HN 0.274 nan 8.300 nan 0.000 0.452 47 S N 3.195 119.005 115.700 0.183 0.000 2.500 47 S HA 0.840 5.282 4.470 -0.047 0.000 0.301 47 S C -1.658 173.003 174.600 0.103 0.000 1.092 47 S CA -0.464 57.798 58.200 0.105 0.000 1.030 47 S CB 1.147 64.395 63.200 0.081 0.000 1.031 47 S HN 0.577 nan 8.310 nan 0.000 0.483 48 L N 3.768 125.060 121.223 0.114 0.000 2.470 48 L HA 0.895 5.207 4.340 -0.047 0.000 0.268 48 L C -0.170 176.795 176.870 0.158 0.000 0.964 48 L CA 0.380 55.299 54.840 0.131 0.000 0.839 48 L CB 1.598 43.764 42.059 0.179 0.000 1.276 48 L HN 0.845 nan 8.230 nan 0.000 0.403 49 G N 3.290 112.161 108.800 0.119 0.000 2.488 49 G HA2 0.602 4.534 3.960 -0.047 0.000 0.301 49 G HA3 0.602 4.534 3.960 -0.047 0.000 0.301 49 G C -2.419 172.555 174.900 0.123 0.000 1.339 49 G CA -0.301 44.883 45.100 0.140 0.000 0.803 49 G HN 0.891 nan 8.290 nan 0.000 0.482 50 L N -2.176 119.135 121.223 0.147 0.000 2.472 50 L HA 0.782 5.094 4.340 -0.047 0.000 0.260 50 L C -1.283 175.659 176.870 0.121 0.000 0.963 50 L CA -1.018 53.913 54.840 0.152 0.000 0.829 50 L CB 2.232 44.427 42.059 0.228 0.000 1.348 50 L HN 0.470 nan 8.230 nan 0.000 0.408 51 D N 1.288 121.728 120.400 0.067 0.000 2.175 51 D HA 0.675 5.287 4.640 -0.047 0.000 0.248 51 D C -1.267 174.980 176.300 -0.089 0.000 1.047 51 D CA -0.113 53.883 54.000 -0.008 0.000 0.883 51 D CB 2.496 43.279 40.800 -0.028 0.000 1.180 51 D HN 0.529 nan 8.370 nan 0.000 0.438 52 V N 3.150 122.976 119.914 -0.146 0.000 2.525 52 V HA 0.258 4.349 4.120 -0.047 0.000 0.299 52 V C -0.074 175.908 176.094 -0.187 0.000 1.034 52 V CA -0.875 61.262 62.300 -0.272 0.000 0.863 52 V CB 1.968 33.512 31.823 -0.464 0.000 0.999 52 V HN 0.304 nan 8.190 nan 0.000 0.423 53 V N 3.165 122.985 119.914 -0.157 0.000 2.370 53 V HA 0.480 4.572 4.120 -0.047 0.000 0.283 53 V C 0.363 176.408 176.094 -0.081 0.000 1.023 53 V CA -0.198 62.039 62.300 -0.104 0.000 0.857 53 V CB 1.697 33.471 31.823 -0.082 0.000 0.985 53 V HN 0.859 nan 8.190 nan 0.000 0.443 54 S N 3.820 119.482 115.700 -0.064 0.000 2.505 54 S HA 0.443 4.885 4.470 -0.047 0.000 0.280 54 S C 0.025 174.615 174.600 -0.016 0.000 1.197 54 S CA -0.372 57.805 58.200 -0.038 0.000 1.138 54 S CB 0.207 63.389 63.200 -0.030 0.000 1.010 54 S HN 0.816 nan 8.310 nan 0.000 0.480 55 T N 3.657 118.199 114.554 -0.020 0.000 2.829 55 T HA 0.400 4.722 4.350 -0.047 0.000 0.282 55 T C -0.905 173.783 174.700 -0.019 0.000 0.990 55 T CA -0.594 61.498 62.100 -0.014 0.000 1.028 55 T CB 1.182 70.019 68.868 -0.053 0.000 0.951 55 T HN 0.502 nan 8.240 nan 0.000 0.460 56 D N 2.557 122.966 120.400 0.015 0.000 2.620 56 D HA 0.439 5.050 4.640 -0.047 0.000 0.252 56 D C -0.948 175.368 176.300 0.026 0.000 1.207 56 D CA -0.372 53.627 54.000 -0.002 0.000 0.884 56 D CB 1.023 41.833 40.800 0.017 0.000 1.262 56 D HN 0.428 nan 8.370 nan 0.000 0.552 57 I N 2.513 123.062 120.570 -0.036 0.000 2.498 57 I HA 0.333 4.475 4.170 -0.047 0.000 0.290 57 I C -0.112 176.015 176.117 0.017 0.000 1.032 57 I CA -0.861 60.452 61.300 0.021 0.000 1.073 57 I CB 2.385 40.390 38.000 0.008 0.000 1.251 57 I HN 0.026 nan 8.210 nan 0.000 0.426 58 K N 5.848 126.291 120.400 0.072 0.000 2.450 58 K HA 0.649 4.941 4.320 -0.047 0.000 0.257 58 K C -1.679 174.983 176.600 0.102 0.000 0.953 58 K CA -0.470 55.860 56.287 0.073 0.000 0.844 58 K CB 1.640 34.173 32.500 0.055 0.000 1.103 58 K HN 0.435 nan 8.250 nan 0.000 0.429 59 V N 3.810 123.791 119.914 0.112 0.000 2.409 59 V HA 0.442 4.534 4.120 -0.047 0.000 0.291 59 V C 0.086 176.251 176.094 0.119 0.000 1.020 59 V CA -0.660 61.706 62.300 0.111 0.000 0.848 59 V CB 1.141 33.015 31.823 0.085 0.000 0.990 59 V HN 0.989 nan 8.190 nan 0.000 0.430 68 A N 3.027 125.759 122.820 -0.147 0.000 2.282 68 A HA 0.963 5.255 4.320 -0.047 0.000 0.319 68 A C 0.249 177.853 177.584 0.033 0.000 1.121 68 A CA -0.213 51.734 52.037 -0.150 0.000 0.836 68 A CB 0.929 19.640 19.000 -0.481 0.000 1.146 68 A HN 1.816 nan 8.150 nan 0.000 0.494 69 S N -0.041 115.708 115.700 0.083 0.000 2.392 69 S HA 0.366 4.807 4.470 -0.047 0.000 0.246 69 S C 0.224 174.537 174.600 -0.478 0.000 0.999 69 S CA 0.042 58.211 58.200 -0.053 0.000 1.059 69 S CB 0.495 63.683 63.200 -0.020 0.000 1.194 69 S HN 1.569 nan 8.310 nan 0.000 0.421 70 S N 3.750 118.917 115.700 -0.887 0.000 2.341 70 S HA 0.429 4.871 4.470 -0.047 0.000 0.204 70 S C 1.889 176.130 174.600 -0.599 0.000 1.038 70 S CA 0.981 58.492 58.200 -1.149 0.000 1.013 70 S CB -1.759 60.389 63.200 -1.753 0.000 0.994 70 S HN 2.299 nan 8.310 nan 0.000 0.430 71 G N 3.146 111.698 108.800 -0.414 0.000 2.700 71 G HA2 -0.345 3.587 3.960 -0.047 0.000 0.350 71 G HA3 -0.345 3.587 3.960 -0.047 0.000 0.350 71 G C 0.109 174.930 174.900 -0.131 0.000 1.250 71 G CA 0.869 45.851 45.100 -0.196 0.000 0.978 71 G HN 0.675 nan 8.290 nan 0.000 0.551 72 N N 0.531 119.195 118.700 -0.060 0.000 3.012 72 N HA 0.307 5.018 4.740 -0.047 0.000 0.270 72 N C 0.917 176.469 175.510 0.070 0.000 1.469 72 N CA 0.115 53.167 53.050 0.004 0.000 0.928 72 N CB 0.488 38.986 38.487 0.018 0.000 1.219 72 N HN 0.650 nan 8.380 nan 0.000 0.492 73 H N 0.639 119.681 119.070 -0.046 0.000 2.419 73 H HA -0.123 4.405 4.556 -0.047 0.000 0.297 73 H C 1.542 176.860 175.328 -0.017 0.000 1.044 73 H CA 1.997 58.024 56.048 -0.034 0.000 1.178 73 H CB 0.653 30.390 29.762 -0.042 0.000 1.407 73 H HN 0.479 nan 8.280 nan 0.000 0.574 74 G N -1.863 107.002 108.800 0.109 0.000 2.451 74 G HA2 -0.003 3.929 3.960 -0.047 0.000 0.188 74 G HA3 -0.003 3.929 3.960 -0.047 0.000 0.188 74 G C -0.182 174.737 174.900 0.031 0.000 1.512 74 G CA 0.058 45.174 45.100 0.026 0.000 0.679 74 G HN 0.423 nan 8.290 nan 0.000 0.640 75 N N 0.160 118.876 118.700 0.027 0.000 3.111 75 N HA 0.147 4.858 4.740 -0.047 0.000 0.200 75 N C -0.863 174.657 175.510 0.015 0.000 1.464 75 N CA -0.169 52.895 53.050 0.024 0.000 0.758 75 N CB -0.045 38.449 38.487 0.013 0.000 1.548 75 N HN 0.456 nan 8.380 nan 0.000 0.595 76 N N 0.541 119.254 118.700 0.022 0.000 1.939 76 N HA -0.054 4.658 4.740 -0.047 0.000 0.256 76 N C -0.320 175.198 175.510 0.013 0.000 1.436 76 N CA 0.062 53.116 53.050 0.006 0.000 0.819 76 N CB 0.034 38.513 38.487 -0.013 0.000 1.258 76 N HN 0.369 nan 8.380 nan 0.000 0.663 77 N N 0.575 119.291 118.700 0.027 0.000 2.197 77 N HA 0.133 4.845 4.740 -0.047 0.000 0.228 77 N C 0.706 176.234 175.510 0.030 0.000 1.212 77 N CA -0.036 53.026 53.050 0.019 0.000 0.883 77 N CB 0.089 38.569 38.487 -0.013 0.000 1.107 77 N HN 0.055 nan 8.380 nan 0.000 0.519 78 G N 1.802 110.632 108.800 0.051 0.000 2.680 78 G HA2 0.197 4.129 3.960 -0.047 0.000 0.274 78 G HA3 0.197 4.129 3.960 -0.047 0.000 0.274 78 G C -2.306 172.650 174.900 0.095 0.000 1.292 78 G CA -0.442 44.705 45.100 0.077 0.000 1.007 78 G HN 0.202 nan 8.290 nan 0.000 0.578 79 P HA 0.166 nan 4.420 nan 0.000 0.284 79 P C -1.046 176.393 177.300 0.231 0.000 1.253 79 P CA -0.297 62.858 63.100 0.090 0.000 0.800 79 P CB 0.716 32.375 31.700 -0.068 0.000 0.961 80 Y N 2.240 122.566 120.300 0.044 0.000 2.319 80 Y HA 0.325 4.847 4.550 -0.047 0.000 0.328 80 Y C -0.642 175.301 175.900 0.071 0.000 1.133 80 Y CA -0.828 57.349 58.100 0.127 0.000 1.265 80 Y CB 0.429 38.939 38.460 0.084 0.000 1.218 80 Y HN 0.186 nan 8.280 nan 0.000 0.508 81 F N 5.537 125.939 119.950 0.753 0.000 2.310 81 F HA 0.467 4.967 4.527 -0.046 0.000 0.365 81 F C 0.218 176.272 175.800 0.422 0.000 1.080 81 F CA -0.606 57.623 58.000 0.381 0.000 1.187 81 F CB 0.670 39.816 39.000 0.242 0.000 1.465 81 F HN 0.558 nan 8.300 nan 0.000 0.496 82 A N 4.528 127.415 122.820 0.111 0.000 2.328 82 A HA 0.690 4.982 4.320 -0.047 0.000 0.284 82 A C -2.569 175.081 177.584 0.110 0.000 1.160 82 A CA -1.599 50.437 52.037 -0.001 0.000 0.818 82 A CB 0.286 18.996 19.000 -0.482 0.000 1.087 82 A HN 0.310 nan 8.150 nan 0.000 0.504 83 P HA 0.426 nan 4.420 nan 0.000 0.276 83 P C -0.945 176.364 177.300 0.015 0.000 1.244 83 P CA -0.244 62.913 63.100 0.096 0.000 0.801 83 P CB 0.680 32.438 31.700 0.098 0.000 1.006 84 Q N 0.017 119.800 119.800 -0.028 0.000 2.268 84 Q HA 0.510 4.822 4.340 -0.047 0.000 0.266 84 Q C -1.074 174.813 176.000 -0.188 0.000 1.006 84 Q CA -0.577 55.111 55.803 -0.192 0.000 0.824 84 Q CB 2.188 30.821 28.738 -0.175 0.000 1.306 84 Q HN 0.465 nan 8.270 nan 0.000 0.424 85 T N -1.278 113.108 114.554 -0.281 0.000 2.906 85 T HA 0.967 5.289 4.350 -0.047 0.000 0.295 85 T C -0.849 173.718 174.700 -0.222 0.000 1.061 85 T CA -0.844 61.172 62.100 -0.140 0.000 1.000 85 T CB 2.117 70.966 68.868 -0.030 0.000 1.103 85 T HN 0.631 nan 8.240 nan 0.000 0.486 86 A N 1.470 124.262 122.820 -0.046 0.000 2.589 86 A HA 0.762 5.054 4.320 -0.047 0.000 0.296 86 A C -1.869 175.772 177.584 0.095 0.000 1.062 86 A CA -0.899 51.148 52.037 0.016 0.000 0.686 86 A CB 1.499 20.540 19.000 0.069 0.000 1.282 86 A HN 1.031 nan 8.150 nan 0.000 0.404 87 F N 1.748 121.661 119.950 -0.062 0.000 2.540 87 F HA 0.748 5.247 4.527 -0.047 0.000 0.317 87 F C -1.191 174.571 175.800 -0.063 0.000 1.104 87 F CA -0.554 57.338 58.000 -0.179 0.000 0.913 87 F CB 2.190 41.056 39.000 -0.223 0.000 1.170 87 F HN 0.460 nan 8.300 nan 0.000 0.450 88 V N 6.426 125.744 119.914 -0.992 0.000 2.668 88 V HA 0.242 4.334 4.120 -0.047 0.000 0.304 88 V C -1.640 174.103 176.094 -0.585 0.000 1.071 88 V CA -0.916 61.089 62.300 -0.492 0.000 0.894 88 V CB 1.651 33.354 31.823 -0.201 0.000 1.008 88 V HN 0.710 nan 8.190 nan 0.000 0.425 89 Y N 5.495 125.619 120.300 -0.295 0.000 2.331 89 Y HA 0.725 5.246 4.550 -0.047 0.000 0.338 89 Y C 0.025 175.961 175.900 0.060 0.000 0.976 89 Y CA -0.512 57.556 58.100 -0.053 0.000 1.137 89 Y CB 0.889 39.507 38.460 0.264 0.000 1.172 89 Y HN 0.515 nan 8.280 nan 0.000 0.478 90 R N 5.243 125.553 120.500 -0.318 0.000 2.445 90 R HA 0.441 4.753 4.340 -0.047 0.000 0.308 90 R C -1.353 174.744 176.300 -0.337 0.000 0.961 90 R CA -0.688 55.295 56.100 -0.196 0.000 0.862 90 R CB 1.787 32.044 30.300 -0.071 0.000 1.144 90 R HN 0.751 nan 8.270 nan 0.000 0.447 91 Q N 0.839 120.595 119.800 -0.075 0.000 2.364 91 Q HA 0.265 4.577 4.340 -0.047 0.000 0.251 91 Q C 0.236 176.324 176.000 0.147 0.000 0.927 91 Q CA 0.258 56.080 55.803 0.033 0.000 0.924 91 Q CB 2.357 31.200 28.738 0.176 0.000 1.419 91 Q HN 0.843 nan 8.270 nan 0.000 0.427 92 G N 3.239 112.099 108.800 0.100 0.000 2.672 92 G HA2 -0.400 3.532 3.960 -0.047 0.000 0.324 92 G HA3 -0.400 3.532 3.960 -0.047 0.000 0.324 92 G C 0.497 175.399 174.900 0.003 0.000 1.286 92 G CA 0.741 45.906 45.100 0.110 0.000 1.004 92 G HN 0.678 nan 8.290 nan 0.000 0.548 93 R N -0.108 120.367 120.500 -0.041 0.000 2.323 93 R HA 0.204 4.516 4.340 -0.047 0.000 0.198 93 R C -0.015 175.817 176.300 -0.780 0.000 0.988 93 R CA 0.389 56.172 56.100 -0.527 0.000 1.041 93 R CB -0.030 29.882 30.300 -0.646 0.000 0.926 93 R HN 0.431 nan 8.270 nan 0.000 0.476 94 Y N -0.258 119.901 120.300 -0.235 0.000 2.487 94 Y HA 0.593 5.115 4.550 -0.047 0.000 0.337 94 Y C 0.051 175.740 175.900 -0.352 0.000 1.076 94 Y CA -1.215 56.735 58.100 -0.250 0.000 1.115 94 Y CB 1.885 40.328 38.460 -0.029 0.000 1.235 94 Y HN -0.133 nan 8.280 nan 0.000 0.468 95 A N 2.571 125.120 122.820 -0.451 0.000 2.465 95 A HA 0.794 5.085 4.320 -0.047 0.000 0.292 95 A C -1.937 175.314 177.584 -0.555 0.000 1.041 95 A CA -0.572 51.270 52.037 -0.325 0.000 0.718 95 A CB 0.404 19.276 19.000 -0.215 0.000 1.266 95 A HN 0.579 nan 8.150 nan 0.000 0.403 96 F N 1.095 121.181 119.950 0.226 0.000 2.565 96 F HA 0.820 5.319 4.527 -0.047 0.000 0.313 96 F C 0.703 176.614 175.800 0.185 0.000 1.091 96 F CA -0.183 57.933 58.000 0.193 0.000 0.915 96 F CB 3.064 42.167 39.000 0.171 0.000 1.208 96 F HN 0.932 nan 8.300 nan 0.000 0.453 97 G N 0.429 109.439 108.800 0.349 0.000 2.646 97 G HA2 0.758 4.690 3.960 -0.047 0.000 0.291 97 G HA3 0.758 4.690 3.960 -0.047 0.000 0.291 97 G C -2.342 172.700 174.900 0.237 0.000 1.445 97 G CA -0.680 44.586 45.100 0.276 0.000 0.814 97 G HN 0.917 nan 8.290 nan 0.000 0.495 98 A N -0.911 122.031 122.820 0.203 0.000 2.539 98 A HA 1.043 5.335 4.320 -0.047 0.000 0.296 98 A C -0.000 177.600 177.584 0.028 0.000 1.073 98 A CA 0.030 52.081 52.037 0.023 0.000 0.700 98 A CB 1.961 20.991 19.000 0.048 0.000 1.296 98 A HN 2.276 nan 8.150 nan 0.000 0.405 99 G N -0.592 108.171 108.800 -0.062 0.000 2.645 99 G HA2 0.610 4.541 3.960 -0.047 0.000 0.292 99 G HA3 0.610 4.541 3.960 -0.047 0.000 0.292 99 G C -1.725 173.116 174.900 -0.098 0.000 1.415 99 G CA -0.490 44.596 45.100 -0.023 0.000 0.785 99 G HN 0.785 nan 8.290 nan 0.000 0.483 100 I N 0.598 120.998 120.570 -0.283 0.000 2.517 100 I HA 0.347 4.488 4.170 -0.047 0.000 0.280 100 I C -1.428 174.490 176.117 -0.332 0.000 1.061 100 I CA -0.287 60.917 61.300 -0.160 0.000 1.091 100 I CB 1.458 39.399 38.000 -0.099 0.000 1.205 100 I HN 0.179 nan 8.210 nan 0.000 0.459 101 F N 4.313 124.266 119.950 0.004 0.000 2.467 101 F HA 0.602 5.100 4.527 -0.048 0.000 0.336 101 F C 0.577 176.429 175.800 0.086 0.000 1.123 101 F CA -0.747 57.283 58.000 0.050 0.000 0.964 101 F CB 1.981 40.982 39.000 0.001 0.000 1.136 101 F HN 0.412 nan 8.300 nan 0.000 0.447 102 A N 3.751 126.702 122.820 0.218 0.000 2.880 102 A HA 0.423 4.714 4.320 -0.047 0.000 0.328 102 A C 0.248 177.891 177.584 0.099 0.000 1.440 102 A CA -0.667 51.446 52.037 0.126 0.000 1.068 102 A CB -0.702 18.302 19.000 0.007 0.000 1.163 102 A HN 0.844 nan 8.150 nan 0.000 0.510 103 E N 1.290 121.615 120.200 0.208 0.000 2.816 103 E HA 0.529 4.851 4.350 -0.047 0.000 0.260 103 E C 0.623 177.237 176.600 0.023 0.000 1.414 103 E CA -0.407 56.085 56.400 0.153 0.000 1.074 103 E CB 0.123 30.011 29.700 0.313 0.000 1.123 103 E HN 1.371 nan 8.360 nan 0.000 0.664 104 G N -1.758 107.045 108.800 0.006 0.000 3.068 104 G HA2 0.116 4.048 3.960 -0.047 0.000 0.685 104 G HA3 0.116 4.048 3.960 -0.047 0.000 0.685 104 G C 0.297 175.148 174.900 -0.083 0.000 1.142 104 G CA -0.242 44.827 45.100 -0.052 0.000 0.977 104 G HN 1.101 nan 8.290 nan 0.000 0.567 105 G N 0.601 109.361 108.800 -0.066 0.000 4.657 105 G HA2 0.375 4.306 3.960 -0.047 0.000 0.213 105 G HA3 0.375 4.306 3.960 -0.047 0.000 0.213 105 G C 0.353 175.240 174.900 -0.022 0.000 0.912 105 G CA -0.202 44.876 45.100 -0.037 0.000 0.815 105 G HN 0.973 nan 8.290 nan 0.000 0.384 106 L N 2.730 123.928 121.223 -0.043 0.000 2.382 106 L HA 0.455 4.767 4.340 -0.047 0.000 0.259 106 L C 0.942 177.793 176.870 -0.032 0.000 1.291 106 L CA -0.083 54.731 54.840 -0.044 0.000 1.176 106 L CB 0.199 42.234 42.059 -0.041 0.000 1.373 106 L HN 0.180 nan 8.230 nan 0.000 0.426 107 G N 0.740 109.533 108.800 -0.011 0.000 2.432 107 G HA2 0.707 4.639 3.960 -0.047 0.000 0.331 107 G HA3 0.707 4.639 3.960 -0.047 0.000 0.331 107 G C -0.566 174.326 174.900 -0.014 0.000 1.170 107 G CA -0.252 44.855 45.100 0.011 0.000 0.943 107 G HN 0.306 nan 8.290 nan 0.000 0.483 108 T N -1.538 113.020 114.554 0.007 0.000 2.916 108 T HA 0.652 4.974 4.350 -0.047 0.000 0.305 108 T C -1.107 173.589 174.700 -0.005 0.000 1.119 108 T CA -0.841 61.215 62.100 -0.073 0.000 1.008 108 T CB 2.463 71.322 68.868 -0.014 0.000 1.129 108 T HN 0.401 nan 8.240 nan 0.000 0.480 109 Q N 2.005 121.700 119.800 -0.176 0.000 3.147 109 Q HA 0.284 4.596 4.340 -0.047 0.000 0.224 109 Q C -1.743 174.151 176.000 -0.177 0.000 0.901 109 Q CA -0.382 55.408 55.803 -0.021 0.000 0.729 109 Q CB 0.597 29.348 28.738 0.021 0.000 1.363 109 Q HN 0.834 nan 8.270 nan 0.000 0.467 110 Y N -0.586 119.692 120.300 -0.038 0.000 2.260 110 Y HA 0.531 5.053 4.550 -0.047 0.000 0.339 110 Y C 1.591 177.529 175.900 0.064 0.000 1.317 110 Y CA 0.720 58.742 58.100 -0.130 0.000 1.514 110 Y CB 0.421 38.825 38.460 -0.094 0.000 1.382 110 Y HN 0.486 nan 8.280 nan 0.000 0.581 111 G N -0.606 108.414 108.800 0.367 0.000 2.679 111 G HA2 0.374 4.306 3.960 -0.047 0.000 0.202 111 G HA3 0.374 4.306 3.960 -0.047 0.000 0.202 111 G C 0.798 175.807 174.900 0.182 0.000 1.566 111 G CA -0.110 45.184 45.100 0.323 0.000 1.074 111 G HN 0.852 nan 8.290 nan 0.000 0.564 112 G N -1.939 106.928 108.800 0.113 0.000 2.799 112 G HA2 0.192 4.124 3.960 -0.047 0.000 0.201 112 G HA3 0.192 4.124 3.960 -0.047 0.000 0.201 112 G C 1.204 176.132 174.900 0.048 0.000 1.142 112 G CA 1.024 46.166 45.100 0.069 0.000 0.910 112 G HN 0.539 nan 8.290 nan 0.000 0.710 113 S N 0.942 116.673 115.700 0.051 0.000 2.631 113 S HA 0.262 4.704 4.470 -0.047 0.000 0.217 113 S C 1.219 175.845 174.600 0.043 0.000 0.958 113 S CA 0.277 58.500 58.200 0.038 0.000 0.920 113 S CB 0.126 63.342 63.200 0.027 0.000 0.776 113 S HN 0.573 nan 8.310 nan 0.000 0.517 114 S N 1.431 117.152 115.700 0.034 0.000 2.776 114 S HA 0.782 5.224 4.470 -0.047 0.000 0.306 114 S C -0.042 174.571 174.600 0.022 0.000 1.114 114 S CA -1.073 57.124 58.200 -0.006 0.000 0.973 114 S CB 0.325 63.458 63.200 -0.113 0.000 1.250 114 S HN 0.276 nan 8.310 nan 0.000 0.549 115 F N -0.474 119.488 119.950 0.020 0.000 2.375 115 F HA 0.715 5.213 4.527 -0.047 0.000 0.313 115 F C 1.052 176.833 175.800 -0.031 0.000 1.176 115 F CA -1.310 56.689 58.000 -0.002 0.000 1.142 115 F CB -0.127 38.870 39.000 -0.005 0.000 1.275 115 F HN 0.487 nan 8.300 nan 0.000 0.544 116 L N -0.346 121.108 121.223 0.385 0.000 3.558 116 L HA -0.265 4.046 4.340 -0.047 0.000 0.422 116 L C 1.149 178.073 176.870 0.090 0.000 0.740 116 L CA 1.423 56.359 54.840 0.159 0.000 2.578 116 L CB -2.189 39.800 42.059 -0.117 0.000 1.116 116 L HN 0.895 nan 8.230 nan 0.000 0.626 117 S N -0.902 114.862 115.700 0.106 0.000 2.527 117 S HA 0.232 4.674 4.470 -0.047 0.000 0.225 117 S C 0.737 175.397 174.600 0.101 0.000 1.046 117 S CA -0.114 58.138 58.200 0.086 0.000 0.929 117 S CB 0.383 63.620 63.200 0.062 0.000 0.851 117 S HN 0.348 nan 8.310 nan 0.000 0.565 118 R N 2.578 123.161 120.500 0.137 0.000 2.486 118 R HA 0.082 4.394 4.340 -0.047 0.000 0.303 118 R C 0.454 176.804 176.300 0.084 0.000 0.958 118 R CA 0.287 56.452 56.100 0.108 0.000 1.077 118 R CB 0.118 30.494 30.300 0.127 0.000 0.921 118 R HN 0.390 nan 8.270 nan 0.000 0.406 119 T N -0.313 114.273 114.554 0.052 0.000 2.897 119 T HA 0.117 4.439 4.350 -0.047 0.000 0.278 119 T C 0.495 175.205 174.700 0.016 0.000 0.981 119 T CA -0.819 61.303 62.100 0.038 0.000 0.973 119 T CB 1.266 70.156 68.868 0.037 0.000 1.092 119 T HN 0.400 nan 8.240 nan 0.000 0.543 120 S N 2.563 118.269 115.700 0.010 0.000 3.806 120 S HA 0.148 4.590 4.470 -0.047 0.000 0.218 120 S C 0.940 175.539 174.600 -0.001 0.000 1.146 120 S CA 0.404 58.602 58.200 -0.003 0.000 1.030 120 S CB -1.847 61.351 63.200 -0.002 0.000 1.617 120 S HN 0.883 nan 8.310 nan 0.000 0.487 121 N N -0.261 118.437 118.700 -0.003 0.000 2.466 121 N HA -0.056 4.656 4.740 -0.047 0.000 0.294 121 N C 0.831 176.341 175.510 0.001 0.000 1.515 121 N CA 0.096 53.145 53.050 -0.001 0.000 2.960 121 N CB -0.462 38.027 38.487 0.004 0.000 1.729 121 N HN 0.491 nan 8.380 nan 0.000 1.146 122 G N 0.713 109.517 108.800 0.008 0.000 3.272 122 G HA2 0.055 3.987 3.960 -0.047 0.000 0.219 122 G HA3 0.055 3.987 3.960 -0.047 0.000 0.219 122 G C -0.244 174.667 174.900 0.019 0.000 0.952 122 G CA 0.171 45.278 45.100 0.012 0.000 0.833 122 G HN 0.395 nan 8.290 nan 0.000 0.608 123 V N 0.649 120.574 119.914 0.019 0.000 3.489 123 V HA 0.656 4.748 4.120 -0.047 0.000 0.297 123 V C -0.008 176.102 176.094 0.026 0.000 1.071 123 V CA 0.395 62.707 62.300 0.019 0.000 1.074 123 V CB 1.625 33.457 31.823 0.016 0.000 1.188 123 V HN 0.296 nan 8.190 nan 0.000 0.458 124 D N -0.760 119.651 120.400 0.019 0.000 2.652 124 D HA 0.592 5.204 4.640 -0.047 0.000 0.285 124 D C 0.200 176.501 176.300 0.001 0.000 1.173 124 D CA 0.761 54.773 54.000 0.020 0.000 0.981 124 D CB 1.479 42.292 40.800 0.022 0.000 1.440 124 D HN 1.076 nan 8.370 nan 0.000 0.485 125 T N -1.226 113.327 114.554 -0.002 0.000 14.101 125 T HA 0.038 4.360 4.350 -0.047 0.000 0.419 125 T C 1.002 175.637 174.700 -0.108 0.000 1.441 125 T CA 1.907 63.986 62.100 -0.033 0.000 2.334 125 T CB -1.784 67.063 68.868 -0.035 0.000 2.762 125 T HN 2.190 nan 8.240 nan 0.000 0.292 126 G N 0.168 108.865 108.800 -0.172 0.000 2.451 126 G HA2 0.165 4.097 3.960 -0.047 0.000 0.208 126 G HA3 0.165 4.097 3.960 -0.047 0.000 0.208 126 G C 0.192 174.875 174.900 -0.361 0.000 1.248 126 G CA 0.252 45.127 45.100 -0.376 0.000 0.989 126 G HN 1.634 nan 8.290 nan 0.000 0.559 127 L N 1.360 122.239 121.223 -0.574 0.000 2.529 127 L HA 0.359 4.671 4.340 -0.047 0.000 0.223 127 L C 0.883 177.748 176.870 -0.008 0.000 1.113 127 L CA 1.606 56.328 54.840 -0.198 0.000 0.861 127 L CB -0.688 41.342 42.059 -0.048 0.000 1.012 127 L HN 0.824 nan 8.230 nan 0.000 0.461 128 D N -1.116 119.255 120.400 -0.048 0.000 10.579 128 D HA -0.179 4.432 4.640 -0.047 0.000 0.361 128 D C -0.366 176.266 176.300 0.553 0.000 3.052 128 D CA 0.534 54.709 54.000 0.292 0.000 2.480 128 D CB 0.131 41.013 40.800 0.137 0.000 1.162 128 D HN -0.005 nan 8.370 nan 0.000 0.997 129 Q N 0.631 120.663 119.800 0.386 0.000 2.275 129 Q HA 0.342 4.654 4.340 -0.047 0.000 0.293 129 Q C 0.146 176.424 176.000 0.465 0.000 1.129 129 Q CA 0.831 56.818 55.803 0.308 0.000 0.971 129 Q CB -0.719 28.077 28.738 0.096 0.000 1.098 129 Q HN 0.430 nan 8.270 nan 0.000 0.386 130 F N -1.598 118.419 119.950 0.111 0.000 2.923 130 F HA 0.789 5.287 4.527 -0.048 0.000 0.323 130 F C -0.933 174.886 175.800 0.030 0.000 1.189 130 F CA -1.437 56.620 58.000 0.094 0.000 0.930 130 F CB 1.353 40.390 39.000 0.061 0.000 1.414 130 F HN 0.278 nan 8.300 nan 0.000 0.496 131 S N 0.640 116.302 115.700 -0.062 0.000 2.658 131 S HA 0.527 4.969 4.470 -0.047 0.000 0.312 131 S C -2.048 172.539 174.600 -0.021 0.000 1.006 131 S CA -0.740 57.337 58.200 -0.206 0.000 0.855 131 S CB 1.137 64.254 63.200 -0.138 0.000 1.053 131 S HN 1.214 nan 8.310 nan 0.000 0.455 132 R N 3.401 123.879 120.500 -0.037 0.000 2.522 132 R HA 0.684 4.996 4.340 -0.047 0.000 0.283 132 R C -2.323 173.939 176.300 -0.063 0.000 1.074 132 R CA -0.759 55.344 56.100 0.006 0.000 0.925 132 R CB 1.310 31.664 30.300 0.090 0.000 1.205 132 R HN 0.541 nan 8.270 nan 0.000 0.436 133 L N 6.051 127.220 121.223 -0.090 0.000 2.349 133 L HA 0.544 4.856 4.340 -0.047 0.000 0.278 133 L C -1.798 174.985 176.870 -0.146 0.000 0.996 133 L CA -0.447 54.282 54.840 -0.186 0.000 0.825 133 L CB 1.647 43.544 42.059 -0.270 0.000 1.243 133 L HN 0.623 nan 8.230 nan 0.000 0.412 134 L N 5.977 127.095 121.223 -0.174 0.000 2.356 134 L HA 0.744 5.056 4.340 -0.047 0.000 0.277 134 L C -1.050 175.708 176.870 -0.187 0.000 0.996 134 L CA -0.913 53.878 54.840 -0.082 0.000 0.822 134 L CB 2.089 44.202 42.059 0.090 0.000 1.256 134 L HN 0.255 nan 8.230 nan 0.000 0.413 135 V N 4.402 124.272 119.914 -0.073 0.000 2.482 135 V HA 0.422 4.513 4.120 -0.047 0.000 0.295 135 V C -0.132 176.021 176.094 0.098 0.000 1.026 135 V CA -0.407 61.867 62.300 -0.042 0.000 0.856 135 V CB 2.237 34.050 31.823 -0.016 0.000 1.001 135 V HN 0.531 nan 8.190 nan 0.000 0.424 136 L N 5.396 126.721 121.223 0.171 0.000 2.309 136 L HA 0.666 4.977 4.340 -0.047 0.000 0.282 136 L C -0.033 176.928 176.870 0.151 0.000 1.036 136 L CA -0.508 54.458 54.840 0.210 0.000 0.806 136 L CB 1.821 44.053 42.059 0.289 0.000 1.220 136 L HN 0.599 nan 8.230 nan 0.000 0.429 137 R N 2.740 123.333 120.500 0.156 0.000 2.502 137 R HA 0.458 4.770 4.340 -0.047 0.000 0.300 137 R C -1.188 175.186 176.300 0.124 0.000 0.984 137 R CA -0.655 55.520 56.100 0.125 0.000 0.882 137 R CB 2.486 32.827 30.300 0.068 0.000 1.180 137 R HN 0.283 nan 8.270 nan 0.000 0.444 138 V N 5.273 125.249 119.914 0.103 0.000 2.259 138 V HA 0.263 4.355 4.120 -0.047 0.000 0.267 138 V C -1.937 174.034 176.094 -0.206 0.000 1.051 138 V CA -1.635 60.647 62.300 -0.031 0.000 0.830 138 V CB 0.888 32.742 31.823 0.051 0.000 1.080 138 V HN 0.605 nan 8.190 nan 0.000 0.467 139 P HA 0.484 nan 4.420 nan 0.000 0.286 139 P C -1.210 175.833 177.300 -0.429 0.000 1.261 139 P CA -0.495 62.488 63.100 -0.194 0.000 0.821 139 P CB 1.362 32.997 31.700 -0.108 0.000 1.013 140 F N 1.102 121.106 119.950 0.091 0.000 2.460 140 F HA 0.376 4.875 4.527 -0.046 0.000 0.341 140 F C 0.703 176.561 175.800 0.097 0.000 1.130 140 F CA -0.082 57.979 58.000 0.102 0.000 0.962 140 F CB 1.768 40.819 39.000 0.084 0.000 1.171 140 F HN 0.270 nan 8.300 nan 0.000 0.436 141 S N 1.652 117.491 115.700 0.231 0.000 2.667 141 S HA 0.998 5.440 4.470 -0.047 0.000 0.292 141 S C -0.956 173.767 174.600 0.204 0.000 1.126 141 S CA -0.974 57.330 58.200 0.173 0.000 0.881 141 S CB 2.214 65.461 63.200 0.078 0.000 1.132 141 S HN 0.862 nan 8.310 nan 0.000 0.492 142 A N -0.012 122.894 122.820 0.142 0.000 2.539 142 A HA 0.966 5.258 4.320 -0.047 0.000 0.296 142 A C -0.846 176.730 177.584 -0.014 0.000 1.073 142 A CA -0.594 51.490 52.037 0.078 0.000 0.700 142 A CB 1.396 20.525 19.000 0.215 0.000 1.296 142 A HN 1.930 nan 8.150 nan 0.000 0.405 143 A N 0.469 123.213 122.820 -0.127 0.000 2.422 143 A HA 0.732 5.023 4.320 -0.047 0.000 0.302 143 A C -1.727 175.769 177.584 -0.147 0.000 1.041 143 A CA -0.358 51.623 52.037 -0.094 0.000 0.708 143 A CB 1.106 20.046 19.000 -0.101 0.000 1.257 143 A HN 1.709 nan 8.150 nan 0.000 0.414 144 Y N 2.562 122.715 120.300 -0.245 0.000 2.386 144 Y HA 0.488 5.009 4.550 -0.047 0.000 0.334 144 Y C -0.628 175.159 175.900 -0.188 0.000 1.002 144 Y CA -0.827 57.051 58.100 -0.371 0.000 1.068 144 Y CB 1.318 39.568 38.460 -0.351 0.000 1.203 144 Y HN 0.759 nan 8.280 nan 0.000 0.443 145 H N 6.089 124.660 119.070 -0.831 0.000 3.232 145 H HA 0.103 4.630 4.556 -0.047 0.000 0.254 145 H C 1.383 176.241 175.328 -0.783 0.000 1.213 145 H CA 0.554 56.232 56.048 -0.617 0.000 1.503 145 H CB 0.377 29.842 29.762 -0.494 0.000 1.563 145 H HN 0.686 nan 8.280 nan 0.000 0.490 146 V N 1.258 121.039 119.914 -0.222 0.000 3.217 146 V HA 0.085 4.176 4.120 -0.047 0.000 0.264 146 V C 0.539 176.618 176.094 -0.026 0.000 1.135 146 V CA 0.982 63.270 62.300 -0.020 0.000 1.142 146 V CB -0.072 31.836 31.823 0.141 0.000 0.754 146 V HN 0.555 nan 8.190 nan 0.000 0.484 147 T N 0.582 115.096 114.554 -0.067 0.000 2.718 147 T HA 0.295 4.617 4.350 -0.047 0.000 0.306 147 T C -0.188 174.445 174.700 -0.111 0.000 1.485 147 T CA 0.208 62.280 62.100 -0.047 0.000 0.997 147 T CB 1.683 70.562 68.868 0.018 0.000 1.504 147 T HN 0.459 nan 8.240 nan 0.000 0.497 148 D N -0.135 120.202 120.400 -0.105 0.000 2.371 148 D HA 0.062 4.673 4.640 -0.047 0.000 0.221 148 D C 0.988 177.167 176.300 -0.202 0.000 0.986 148 D CA 0.785 54.688 54.000 -0.161 0.000 0.899 148 D CB 0.240 40.971 40.800 -0.114 0.000 0.902 148 D HN 0.341 nan 8.370 nan 0.000 0.530 149 K N -0.776 119.524 120.400 -0.166 0.000 2.521 149 K HA 0.279 4.571 4.320 -0.047 0.000 0.213 149 K C -0.336 176.157 176.600 -0.179 0.000 1.223 149 K CA -0.268 55.855 56.287 -0.272 0.000 1.013 149 K CB 1.516 33.789 32.500 -0.377 0.000 1.017 149 K HN 0.112 nan 8.250 nan 0.000 0.591 150 L N 1.550 122.772 121.223 -0.001 0.000 2.356 150 L HA 0.418 4.730 4.340 -0.047 0.000 0.277 150 L C -1.402 175.486 176.870 0.031 0.000 0.996 150 L CA -0.220 54.691 54.840 0.119 0.000 0.822 150 L CB 2.066 44.240 42.059 0.193 0.000 1.256 150 L HN -0.103 nan 8.230 nan 0.000 0.413 151 T N 4.205 118.786 114.554 0.046 0.000 2.879 151 T HA 0.489 4.810 4.350 -0.047 0.000 0.290 151 T C -0.622 174.116 174.700 0.063 0.000 0.993 151 T CA -0.439 61.691 62.100 0.050 0.000 0.975 151 T CB 1.709 70.612 68.868 0.058 0.000 0.981 151 T HN 0.418 nan 8.240 nan 0.000 0.439 152 V N 0.724 120.682 119.914 0.074 0.000 2.881 152 V HA 1.107 5.198 4.120 -0.047 0.000 0.316 152 V C 0.128 176.258 176.094 0.060 0.000 1.070 152 V CA -0.623 61.721 62.300 0.072 0.000 0.976 152 V CB 1.603 33.476 31.823 0.083 0.000 1.038 152 V HN 1.052 nan 8.190 nan 0.000 0.446 153 G N 0.494 109.324 108.800 0.050 0.000 2.692 153 G HA2 0.987 4.919 3.960 -0.047 0.000 0.291 153 G HA3 0.987 4.919 3.960 -0.047 0.000 0.291 153 G C -1.058 173.869 174.900 0.045 0.000 1.423 153 G CA -0.308 44.814 45.100 0.037 0.000 0.843 153 G HN 1.809 nan 8.290 nan 0.000 0.486 154 A N -0.461 122.387 122.820 0.047 0.000 2.601 154 A HA 0.978 5.269 4.320 -0.047 0.000 0.291 154 A C -0.500 177.119 177.584 0.059 0.000 1.075 154 A CA 0.100 52.169 52.037 0.053 0.000 0.671 154 A CB 1.490 20.530 19.000 0.067 0.000 1.277 154 A HN 2.371 nan 8.150 nan 0.000 0.417 155 S N -0.537 115.195 115.700 0.054 0.000 2.543 155 S HA 0.659 5.100 4.470 -0.047 0.000 0.273 155 S C -1.373 173.273 174.600 0.076 0.000 1.152 155 S CA -0.598 57.642 58.200 0.068 0.000 0.910 155 S CB 1.077 64.287 63.200 0.016 0.000 1.105 155 S HN 1.479 nan 8.310 nan 0.000 0.465 156 V N 3.358 123.354 119.914 0.137 0.000 2.495 156 V HA 0.599 4.690 4.120 -0.047 0.000 0.298 156 V C -0.958 175.269 176.094 0.221 0.000 1.031 156 V CA -0.533 61.857 62.300 0.149 0.000 0.871 156 V CB 1.572 33.484 31.823 0.149 0.000 0.988 156 V HN 1.027 nan 8.190 nan 0.000 0.432 157 D N 3.391 123.891 120.400 0.167 0.000 2.433 157 D HA 0.681 5.293 4.640 -0.047 0.000 0.236 157 D C -0.389 176.055 176.300 0.241 0.000 1.026 157 D CA -0.588 53.525 54.000 0.189 0.000 0.884 157 D CB 2.731 43.575 40.800 0.074 0.000 1.384 157 D HN 0.602 nan 8.370 nan 0.000 0.477 158 A N 0.710 123.725 122.820 0.325 0.000 2.309 158 A HA 0.550 4.842 4.320 -0.047 0.000 0.298 158 A C 0.030 177.819 177.584 0.342 0.000 1.165 158 A CA -0.679 51.598 52.037 0.401 0.000 0.821 158 A CB 0.937 20.257 19.000 0.533 0.000 1.102 158 A HN 0.582 nan 8.150 nan 0.000 0.500 159 V N -0.150 119.944 119.914 0.300 0.000 2.656 159 V HA 0.802 4.894 4.120 -0.047 0.000 0.307 159 V C -1.276 174.764 176.094 -0.090 0.000 1.051 159 V CA -0.846 61.531 62.300 0.127 0.000 0.893 159 V CB 1.472 33.357 31.823 0.103 0.000 0.999 159 V HN 0.986 nan 8.190 nan 0.000 0.426 160 W N 4.328 125.348 121.300 -0.467 0.000 2.361 160 W HA 0.726 5.357 4.660 -0.048 0.000 0.314 160 W C -0.228 176.069 176.519 -0.371 0.000 1.041 160 W CA -0.300 56.583 57.345 -0.769 0.000 1.241 160 W CB 1.544 30.463 29.460 -0.900 0.000 1.279 160 W HN 0.926 nan 8.180 nan 0.000 0.436 161 T N 4.553 118.672 114.554 -0.724 0.000 2.779 161 T HA 0.568 4.890 4.350 -0.047 0.000 0.280 161 T C -1.099 173.016 174.700 -0.975 0.000 0.987 161 T CA -0.385 61.326 62.100 -0.648 0.000 0.966 161 T CB 0.884 69.537 68.868 -0.358 0.000 0.933 161 T HN 0.366 nan 8.240 nan 0.000 0.442 162 S N 5.809 120.938 115.700 -0.953 0.000 2.776 162 S HA 0.664 5.106 4.470 -0.047 0.000 0.284 162 S C -0.790 173.511 174.600 -0.499 0.000 1.160 162 S CA -0.844 56.843 58.200 -0.856 0.000 1.051 162 S CB 0.075 62.514 63.200 -1.268 0.000 1.037 162 S HN 0.886 nan 8.310 nan 0.000 0.485 163 L N 2.757 123.732 121.223 -0.413 0.000 2.230 163 L HA 0.866 5.178 4.340 -0.047 0.000 0.255 163 L C -1.528 175.262 176.870 -0.133 0.000 1.039 163 L CA -0.973 53.703 54.840 -0.275 0.000 0.846 163 L CB 2.214 44.064 42.059 -0.349 0.000 1.419 163 L HN 0.757 nan 8.230 nan 0.000 0.435 164 N N 1.235 119.920 118.700 -0.025 0.000 5.824 164 N HA 0.205 4.917 4.740 -0.047 0.000 0.136 164 N C -1.867 173.519 175.510 -0.206 0.000 0.985 164 N CA -0.696 52.423 53.050 0.115 0.000 1.193 164 N CB 0.485 39.056 38.487 0.139 0.000 1.465 164 N HN 0.897 nan 8.380 nan 0.000 1.079 165 L N -0.972 119.970 121.223 -0.468 0.000 2.391 165 L HA 1.074 5.386 4.340 -0.047 0.000 0.266 165 L C 0.192 176.220 176.870 -1.404 0.000 1.035 165 L CA -0.751 53.514 54.840 -0.959 0.000 0.877 165 L CB 0.732 42.428 42.059 -0.605 0.000 1.504 165 L HN 0.711 nan 8.230 nan 0.000 0.503 166 G N -0.539 107.486 108.800 -1.292 0.000 2.575 166 G HA2 0.497 4.428 3.960 -0.047 0.000 0.279 166 G HA3 0.497 4.428 3.960 -0.047 0.000 0.279 166 G C -1.063 173.459 174.900 -0.630 0.000 1.460 166 G CA -0.038 44.529 45.100 -0.890 0.000 1.214 166 G HN 0.898 nan 8.290 nan 0.000 0.582 167 T N 1.326 115.396 114.554 -0.807 0.000 2.821 167 T HA 0.630 4.952 4.350 -0.047 0.000 0.306 167 T C -1.324 173.192 174.700 -0.307 0.000 1.313 167 T CA -0.584 61.276 62.100 -0.399 0.000 1.012 167 T CB 1.401 70.085 68.868 -0.306 0.000 1.298 167 T HN 0.247 nan 8.240 nan 0.000 0.502 168 L N 3.347 124.529 121.223 -0.068 0.000 2.334 168 L HA 0.667 4.978 4.340 -0.047 0.000 0.275 168 L C -0.181 176.674 176.870 -0.025 0.000 1.036 168 L CA -0.765 54.084 54.840 0.015 0.000 0.807 168 L CB 0.947 43.059 42.059 0.089 0.000 1.231 168 L HN 0.722 nan 8.230 nan 0.000 0.438 169 L N -0.726 120.493 121.223 -0.008 0.000 2.442 169 L HA 0.518 4.830 4.340 -0.047 0.000 0.261 169 L C 0.194 177.070 176.870 0.011 0.000 1.000 169 L CA -0.559 54.275 54.840 -0.009 0.000 0.882 169 L CB 1.213 43.262 42.059 -0.016 0.000 1.207 169 L HN 0.646 nan 8.230 nan 0.000 0.443 170 D N 3.836 124.242 120.400 0.010 0.000 2.278 170 D HA 0.051 4.662 4.640 -0.047 0.000 0.228 170 D C 1.529 177.834 176.300 0.008 0.000 1.020 170 D CA 1.179 55.187 54.000 0.013 0.000 0.922 170 D CB 0.018 40.825 40.800 0.011 0.000 1.051 170 D HN 0.636 nan 8.370 nan 0.000 0.452 171 V N -0.764 119.151 119.914 0.002 0.000 3.078 171 V HA -0.144 3.948 4.120 -0.047 0.000 0.168 171 V C 1.492 177.587 176.094 0.002 0.000 0.466 171 V CA 2.512 64.812 62.300 -0.000 0.000 1.138 171 V CB -2.506 nan 31.823 nan 0.000 1.308 171 V HN 1.424 nan 8.190 nan 0.000 1.101 172 S N -3.820 111.882 115.700 0.003 0.000 4.155 172 S HA 0.204 4.646 4.470 -0.047 0.000 0.604 172 S C 1.490 176.095 174.600 0.008 0.000 1.871 172 S CA 4.322 62.525 58.200 0.004 0.000 4.248 172 S CB -1.173 nan 63.200 nan 0.000 0.206 172 S HN 2.834 nan 8.310 nan 0.000 0.460 173 Q N -1.847 117.957 119.800 0.007 0.000 3.047 173 Q HA 0.979 5.291 4.340 -0.047 0.000 0.211 173 Q C 2.176 178.182 176.000 0.009 0.000 1.151 173 Q CA 2.235 58.044 55.803 0.010 0.000 0.364 173 Q CB -1.163 nan 28.738 nan 0.000 5.593 173 Q HN 2.962 nan 8.270 nan 0.000 0.295 174 I N -1.167 119.408 120.570 0.008 0.000 4.237 174 I HA -0.077 4.065 4.170 -0.047 0.000 0.089 174 I C 2.280 178.403 176.117 0.010 0.000 0.547 174 I CA 2.861 64.166 61.300 0.007 0.000 1.130 174 I CB -2.237 nan 38.000 nan 0.000 1.005 174 I HN 2.728 nan 8.210 nan 0.000 0.181 175 G N -0.134 108.673 108.800 0.012 0.000 2.392 175 G HA2 0.484 4.416 3.960 -0.047 0.000 0.290 175 G HA3 0.484 4.416 3.960 -0.047 0.000 0.290 175 G C 0.790 175.698 174.900 0.014 0.000 1.032 175 G CA 1.279 46.389 45.100 0.016 0.000 1.269 175 G HN 3.771 nan 8.290 nan 0.000 0.511 176 T N -2.734 111.826 114.554 0.010 0.000 4.980 176 T HA 0.523 4.845 4.350 -0.047 0.000 0.295 176 T C 1.929 176.631 174.700 0.003 0.000 1.483 176 T CA 1.400 63.503 62.100 0.007 0.000 2.774 176 T CB -2.037 nan 68.868 nan 0.000 1.610 176 T HN 2.601 nan 8.240 nan 0.000 1.062 177 L N -3.119 118.105 121.223 0.002 0.000 3.015 177 L HA 0.380 4.692 4.340 -0.047 0.000 0.389 177 L C 2.020 178.890 176.870 0.001 0.000 0.737 177 L CA 3.650 58.489 54.840 -0.001 0.000 3.213 177 L CB -2.204 nan 42.059 nan 0.000 0.600 177 L HN 2.851 nan 8.230 nan 0.000 0.774 178 A N -4.327 118.494 122.820 0.003 0.000 3.456 178 A HA 0.688 4.980 4.320 -0.047 0.000 0.078 178 A C 1.589 179.176 177.584 0.005 0.000 1.411 178 A CA 1.197 53.236 52.037 0.003 0.000 2.172 178 A CB -1.044 nan 19.000 nan 0.000 2.311 178 A HN 2.205 nan 8.150 nan 0.000 1.006 179 G N 0.268 109.070 108.800 0.004 0.000 3.332 179 G HA2 0.413 4.344 3.960 -0.047 0.000 0.242 179 G HA3 0.413 4.344 3.960 -0.047 0.000 0.242 179 G C 1.027 175.930 174.900 0.005 0.000 1.276 179 G CA 1.915 47.018 45.100 0.005 0.000 0.988 179 G HN 1.273 nan 8.290 nan 0.000 0.517 180 Q N -0.293 119.510 119.800 0.004 0.000 1.967 180 Q HA 0.190 4.501 4.340 -0.047 0.000 0.210 180 Q C 2.184 178.188 176.000 0.006 0.000 1.005 180 Q CA 2.598 58.403 55.803 0.004 0.000 0.862 180 Q CB -0.750 nan 28.738 nan 0.000 0.939 180 Q HN 1.519 nan 8.270 nan 0.000 0.417 181 G N -3.890 104.915 108.800 0.008 0.000 2.977 181 G HA2 0.199 4.131 3.960 -0.047 0.000 0.211 181 G HA3 0.199 4.131 3.960 -0.047 0.000 0.211 181 G C 1.233 176.141 174.900 0.014 0.000 0.994 181 G CA 1.098 46.204 45.100 0.010 0.000 0.795 181 G HN 1.046 nan 8.290 nan 0.000 0.518 182 R N 0.563 121.072 120.500 0.015 0.000 2.104 182 R HA 0.739 5.051 4.340 -0.047 0.000 0.219 182 R C 2.259 178.575 176.300 0.026 0.000 1.150 182 R CA 2.401 58.513 56.100 0.020 0.000 0.900 182 R CB -1.393 nan 30.300 nan 0.000 0.804 182 R HN 1.878 nan 8.270 nan 0.000 0.448 183 V N -0.570 119.360 119.914 0.027 0.000 2.763 183 V HA 0.527 4.619 4.120 -0.047 0.000 0.306 183 V C 0.703 176.815 176.094 0.029 0.000 1.059 183 V CA 0.803 63.123 62.300 0.033 0.000 1.138 183 V CB -0.267 nan 31.823 nan 0.000 0.940 183 V HN 1.813 nan 8.190 nan 0.000 0.489 184 S N 2.709 118.429 115.700 0.034 0.000 2.773 184 S HA 0.648 5.090 4.470 -0.047 0.000 0.315 184 S C -0.314 174.302 174.600 0.027 0.000 0.599 184 S CA 0.108 58.324 58.200 0.026 0.000 0.643 184 S CB -0.560 nan 63.200 nan 0.000 0.916 184 S HN 2.516 nan 8.310 nan 0.000 0.600 185 G N 0.223 109.036 108.800 0.021 0.000 2.672 185 G HA2 0.955 4.886 3.960 -0.047 0.000 0.292 185 G HA3 0.955 4.886 3.960 -0.047 0.000 0.292 185 G C 0.310 175.208 174.900 -0.003 0.000 1.375 185 G CA 0.580 45.689 45.100 0.015 0.000 0.890 185 G HN 1.684 nan 8.290 nan 0.000 0.476 186 T N -0.851 113.698 114.554 -0.008 0.000 3.953 186 T HA 0.556 4.878 4.350 -0.047 0.000 0.236 186 T C 0.976 175.651 174.700 -0.041 0.000 0.861 186 T CA 1.648 63.737 62.100 -0.018 0.000 0.909 186 T CB -0.947 nan 68.868 nan 0.000 1.240 186 T HN 1.867 nan 8.240 nan 0.000 0.683 187 L N -1.372 119.819 121.223 -0.053 0.000 4.368 187 L HA 0.724 5.036 4.340 -0.047 0.000 0.430 187 L C 1.620 178.447 176.870 -0.071 0.000 1.098 187 L CA 0.430 55.216 54.840 -0.090 0.000 1.557 187 L CB -0.843 nan 42.059 nan 0.000 1.638 187 L HN 0.524 nan 8.230 nan 0.000 0.622 188 V N -1.441 118.452 119.914 -0.036 0.000 3.570 188 V HA 0.433 4.525 4.120 -0.047 0.000 0.293 188 V C 0.134 176.220 176.094 -0.012 0.000 1.237 188 V CA 1.306 63.598 62.300 -0.014 0.000 1.226 188 V CB -1.058 nan 31.823 nan 0.000 1.028 188 V HN 0.367 nan 8.190 nan 0.000 0.430 189 P HA -0.015 nan 4.420 nan 0.000 0.216 189 P C 1.858 179.151 177.300 -0.012 0.000 1.154 189 P CA 2.246 65.336 63.100 -0.016 0.000 0.857 189 P CB -0.024 nan 31.700 nan 0.000 0.787 190 T N -1.120 113.422 114.554 -0.019 0.000 2.759 190 T HA 0.223 4.545 4.350 -0.047 0.000 0.269 190 T C 1.286 175.987 174.700 0.003 0.000 1.042 190 T CA 1.764 63.858 62.100 -0.009 0.000 1.140 190 T CB -1.602 nan 68.868 nan 0.000 0.864 190 T HN 0.400 nan 8.240 nan 0.000 0.455 191 L N 0.247 121.472 121.223 0.004 0.000 2.426 191 L HA 0.753 5.065 4.340 -0.047 0.000 0.271 191 L C 2.312 179.188 176.870 0.010 0.000 1.169 191 L CA 0.443 55.291 54.840 0.014 0.000 0.836 191 L CB -0.843 nan 42.059 nan 0.000 1.112 191 L HN 1.966 nan 8.230 nan 0.000 0.465 192 L N 1.620 122.850 121.223 0.012 0.000 2.462 192 L HA -0.153 4.159 4.340 -0.047 0.000 0.444 192 L C 2.081 178.956 176.870 0.008 0.000 0.704 192 L CA 2.479 57.325 54.840 0.009 0.000 3.285 192 L CB -2.041 nan 42.059 nan 0.000 0.573 192 L HN 2.393 nan 8.230 nan 0.000 0.787 193 G N -2.167 106.636 108.800 0.006 0.000 2.948 193 G HA2 0.492 4.424 3.960 -0.047 0.000 0.174 193 G HA3 0.492 4.424 3.960 -0.047 0.000 0.174 193 G C 2.203 177.108 174.900 0.007 0.000 1.839 193 G CA 3.146 48.249 45.100 0.005 0.000 0.908 193 G HN 2.749 nan 8.290 nan 0.000 0.419 194 V N -0.135 119.783 119.914 0.007 0.000 0.673 194 V HA 0.045 4.136 4.120 -0.047 0.000 0.092 194 V C 0.526 176.626 176.094 0.010 0.000 1.052 194 V CA 5.355 67.661 62.300 0.010 0.000 3.156 194 V CB -2.004 nan 31.823 nan 0.000 0.340 194 V HN 2.376 nan 8.190 nan 0.000 0.313 195 P HA 0.581 nan 4.420 nan 0.000 0.535 195 P C 0.483 177.790 177.300 0.012 0.000 0.707 195 P CA 1.602 64.708 63.100 0.010 0.000 2.509 195 P CB -1.706 nan 31.700 nan 0.000 1.141 196 G N -0.734 108.075 108.800 0.014 0.000 2.714 196 G HA2 0.513 4.445 3.960 -0.047 0.000 0.204 196 G HA3 0.513 4.445 3.960 -0.047 0.000 0.204 196 G C 0.753 175.662 174.900 0.015 0.000 1.197 196 G CA 1.143 46.252 45.100 0.015 0.000 0.642 196 G HN 1.260 nan 8.290 nan 0.000 0.849 197 L N -0.524 120.709 121.223 0.017 0.000 2.583 197 L HA -0.083 4.229 4.340 -0.047 0.000 0.464 197 L C -0.115 176.766 176.870 0.018 0.000 0.736 197 L CA 1.286 56.135 54.840 0.015 0.000 2.687 197 L CB -1.767 40.299 42.059 0.011 0.000 1.013 197 L HN 0.730 nan 8.230 nan 0.000 0.629 198 S N -0.828 114.886 115.700 0.023 0.000 2.388 198 S HA 0.603 5.044 4.470 -0.047 0.000 0.279 198 S C -0.100 174.522 174.600 0.037 0.000 0.987 198 S CA 0.722 58.938 58.200 0.026 0.000 0.993 198 S CB 0.676 63.888 63.200 0.020 0.000 1.207 198 S HN 1.426 nan 8.310 nan 0.000 0.425 199 G N 2.682 111.511 108.800 0.048 0.000 3.487 199 G HA2 0.334 4.266 3.960 -0.047 0.000 0.235 199 G HA3 0.334 4.266 3.960 -0.047 0.000 0.235 199 G C 0.128 175.084 174.900 0.094 0.000 3.868 199 G CA -0.043 45.099 45.100 0.069 0.000 0.522 199 G HN 1.094 nan 8.290 nan 0.000 0.295 200 G N 0.311 109.159 108.800 0.080 0.000 2.372 200 G HA2 0.459 4.391 3.960 -0.047 0.000 0.286 200 G HA3 0.459 4.391 3.960 -0.047 0.000 0.286 200 G C -0.647 174.312 174.900 0.098 0.000 1.153 200 G CA -0.422 44.730 45.100 0.086 0.000 0.985 200 G HN 0.609 nan 8.290 nan 0.000 0.429 201 Y N 4.314 124.614 120.300 0.000 0.000 2.388 201 Y HA 0.531 5.053 4.550 -0.047 0.000 0.328 201 Y C -0.288 175.579 175.900 -0.056 0.000 0.963 201 Y CA -1.177 56.904 58.100 -0.030 0.000 1.240 201 Y CB 0.661 39.118 38.460 -0.004 0.000 1.118 201 Y HN 0.423 nan 8.280 nan 0.000 0.484 202 I N 4.320 124.627 120.570 -0.439 0.000 2.577 202 I HA 0.293 4.434 4.170 -0.047 0.000 0.300 202 I C -0.399 175.331 176.117 -0.644 0.000 0.990 202 I CA -0.396 60.653 61.300 -0.420 0.000 1.283 202 I CB 1.420 39.123 38.000 -0.494 0.000 1.411 202 I HN 0.561 nan 8.210 nan 0.000 0.515 203 D N 4.150 124.340 120.400 -0.350 0.000 2.468 203 D HA 0.294 4.905 4.640 -0.047 0.000 0.272 203 D C -1.027 175.258 176.300 -0.026 0.000 1.221 203 D CA -0.329 53.558 54.000 -0.187 0.000 0.860 203 D CB 0.098 41.001 40.800 0.172 0.000 1.190 203 D HN 0.286 nan 8.370 nan 0.000 0.509 204 F N 2.267 122.147 119.950 -0.118 0.000 2.546 204 F HA 0.274 4.772 4.527 -0.048 0.000 0.388 204 F C 1.185 176.988 175.800 0.005 0.000 1.051 204 F CA 0.211 58.152 58.000 -0.099 0.000 1.130 204 F CB 0.364 39.268 39.000 -0.160 0.000 1.044 204 F HN 0.225 nan 8.300 nan 0.000 0.553 214 V N -0.134 119.699 119.914 -0.136 0.000 2.841 214 V HA 0.529 4.621 4.120 -0.047 0.000 0.258 214 V C -0.158 175.763 176.094 -0.289 0.000 0.973 214 V CA -1.002 61.161 62.300 -0.227 0.000 0.921 214 V CB 0.123 31.701 31.823 -0.408 0.000 1.053 214 V HN 0.992 nan 8.190 nan 0.000 0.498 215 Q N 3.291 122.959 119.800 -0.219 0.000 2.239 215 Q HA 1.001 5.313 4.340 -0.047 0.000 0.193 215 Q C -0.158 175.701 176.000 -0.235 0.000 1.004 215 Q CA -0.517 55.073 55.803 -0.355 0.000 1.040 215 Q CB 2.517 31.078 28.738 -0.294 0.000 1.149 215 Q HN 1.832 nan 8.270 nan 0.000 0.535 216 A N -0.496 122.155 122.820 -0.282 0.000 2.580 216 A HA 0.405 4.696 4.320 -0.047 0.000 0.301 216 A C -2.384 175.137 177.584 -0.105 0.000 1.054 216 A CA -0.822 51.166 52.037 -0.081 0.000 0.751 216 A CB 0.320 19.270 19.000 -0.083 0.000 1.275 216 A HN 0.640 nan 8.150 nan 0.000 0.403 217 W N 1.833 123.210 121.300 0.128 0.000 2.361 217 W HA 0.579 5.211 4.660 -0.047 0.000 0.309 217 W C 0.724 177.325 176.519 0.136 0.000 1.122 217 W CA 1.071 58.518 57.345 0.170 0.000 1.208 217 W CB 2.184 31.747 29.460 0.171 0.000 1.246 217 W HN 1.122 nan 8.180 nan 0.000 0.490 218 G N 2.540 111.521 108.800 0.301 0.000 3.042 218 G HA2 0.774 4.706 3.960 -0.047 0.000 0.278 218 G HA3 0.774 4.706 3.960 -0.047 0.000 0.278 218 G C -1.927 173.121 174.900 0.247 0.000 1.371 218 G CA -0.929 44.325 45.100 0.257 0.000 1.009 218 G HN 0.468 nan 8.290 nan 0.000 0.523 219 I N -0.176 120.513 120.570 0.197 0.000 2.582 219 I HA 0.736 4.878 4.170 -0.047 0.000 0.292 219 I C 0.164 176.363 176.117 0.136 0.000 1.066 219 I CA -0.564 60.827 61.300 0.151 0.000 1.053 219 I CB 1.945 39.987 38.000 0.071 0.000 1.241 219 I HN 0.786 nan 8.210 nan 0.000 0.421 220 G N 3.642 112.510 108.800 0.113 0.000 3.022 220 G HA2 0.890 4.822 3.960 -0.047 0.000 0.284 220 G HA3 0.890 4.822 3.960 -0.047 0.000 0.284 220 G C -0.959 173.973 174.900 0.054 0.000 1.375 220 G CA -0.512 44.631 45.100 0.072 0.000 0.902 220 G HN 1.014 nan 8.290 nan 0.000 0.538 221 G N -1.205 107.602 108.800 0.012 0.000 2.322 221 G HA2 0.720 4.651 3.960 -0.047 0.000 0.295 221 G HA3 0.720 4.651 3.960 -0.047 0.000 0.295 221 G C -1.397 173.484 174.900 -0.033 0.000 1.369 221 G CA -0.154 44.952 45.100 0.010 0.000 0.821 221 G HN 1.338 nan 8.290 nan 0.000 0.536 222 R N -1.258 119.235 120.500 -0.012 0.000 2.709 222 R HA 0.710 5.021 4.340 -0.047 0.000 0.270 222 R C -1.748 174.571 176.300 0.031 0.000 1.038 222 R CA -1.069 55.019 56.100 -0.020 0.000 0.872 222 R CB 1.270 31.526 30.300 -0.073 0.000 1.259 222 R HN 1.468 nan 8.270 nan 0.000 0.473 223 L N -1.463 119.803 121.223 0.070 0.000 2.465 223 L HA 0.985 5.297 4.340 -0.047 0.000 0.257 223 L C -0.908 176.018 176.870 0.094 0.000 0.988 223 L CA -0.296 54.592 54.840 0.080 0.000 0.827 223 L CB 1.419 43.533 42.059 0.093 0.000 1.397 223 L HN 1.012 nan 8.230 nan 0.000 0.410 224 G N 1.320 110.164 108.800 0.072 0.000 2.600 224 G HA2 0.724 4.656 3.960 -0.047 0.000 0.293 224 G HA3 0.724 4.656 3.960 -0.047 0.000 0.293 224 G C -1.820 173.119 174.900 0.065 0.000 1.408 224 G CA -0.247 44.898 45.100 0.075 0.000 0.782 224 G HN 1.023 nan 8.290 nan 0.000 0.482 225 L N -2.154 119.110 121.223 0.068 0.000 2.409 225 L HA 0.999 5.311 4.340 -0.047 0.000 0.255 225 L C -0.161 176.755 176.870 0.077 0.000 1.027 225 L CA -0.899 53.983 54.840 0.070 0.000 0.834 225 L CB 1.712 43.815 42.059 0.074 0.000 1.426 225 L HN 0.917 nan 8.230 nan 0.000 0.411 226 T N -1.951 112.652 114.554 0.081 0.000 2.912 226 T HA 0.671 4.993 4.350 -0.047 0.000 0.299 226 T C -1.465 173.309 174.700 0.124 0.000 1.052 226 T CA -0.433 61.714 62.100 0.078 0.000 0.996 226 T CB 1.359 70.240 68.868 0.022 0.000 1.070 226 T HN 0.843 nan 8.240 nan 0.000 0.465 227 Y N 1.861 122.156 120.300 -0.008 0.000 2.329 227 Y HA 0.370 4.891 4.550 -0.048 0.000 0.328 227 Y C -0.112 175.774 175.900 -0.023 0.000 0.992 227 Y CA -0.898 57.192 58.100 -0.018 0.000 1.151 227 Y CB 1.832 40.289 38.460 -0.004 0.000 1.150 227 Y HN 0.590 nan 8.280 nan 0.000 0.450 228 Q N 5.795 125.210 119.800 -0.643 0.000 2.580 228 Q HA 0.046 4.358 4.340 -0.047 0.000 0.232 228 Q C 1.217 176.879 176.000 -0.562 0.000 1.326 228 Q CA 0.293 55.805 55.803 -0.484 0.000 0.887 228 Q CB 0.688 29.192 28.738 -0.391 0.000 1.617 228 Q HN 0.875 nan 8.270 nan 0.000 0.554 229 V N 1.544 121.294 119.914 -0.274 0.000 2.324 229 V HA -0.189 3.903 4.120 -0.047 0.000 0.250 229 V C 1.363 177.409 176.094 -0.081 0.000 1.060 229 V CA 2.258 64.517 62.300 -0.068 0.000 1.042 229 V CB -0.520 31.345 31.823 0.069 0.000 0.650 229 V HN 0.781 nan 8.190 nan 0.000 0.450 230 T N -5.495 109.004 114.554 -0.091 0.000 2.816 230 T HA 0.400 4.721 4.350 -0.047 0.000 0.299 230 T C -2.626 172.013 174.700 -0.101 0.000 1.230 230 T CA -1.301 60.757 62.100 -0.071 0.000 1.007 230 T CB 1.723 70.581 68.868 -0.016 0.000 1.289 230 T HN -0.089 nan 8.240 nan 0.000 0.508 231 P HA 0.056 nan 4.420 nan 0.000 0.221 231 P C 0.428 177.651 177.300 -0.129 0.000 1.145 231 P CA 0.996 64.030 63.100 -0.109 0.000 0.795 231 P CB 0.076 31.725 31.700 -0.085 0.000 0.775 232 D N -2.821 117.499 120.400 -0.132 0.000 2.441 232 D HA 0.095 4.707 4.640 -0.047 0.000 0.210 232 D C 0.041 176.193 176.300 -0.246 0.000 1.102 232 D CA 0.674 54.527 54.000 -0.245 0.000 0.840 232 D CB 0.374 40.981 40.800 -0.321 0.000 0.990 232 D HN 0.051 nan 8.370 nan 0.000 0.505 233 T N 0.556 115.068 114.554 -0.069 0.000 2.879 233 T HA 0.457 4.778 4.350 -0.047 0.000 0.290 233 T C -0.432 174.259 174.700 -0.015 0.000 0.993 233 T CA -0.655 61.461 62.100 0.028 0.000 0.975 233 T CB 2.666 71.615 68.868 0.135 0.000 0.981 233 T HN -0.155 nan 8.240 nan 0.000 0.439 234 R N 2.838 123.341 120.500 0.005 0.000 2.807 234 R HA 0.826 5.138 4.340 -0.047 0.000 0.276 234 R C -1.004 175.329 176.300 0.055 0.000 0.979 234 R CA -0.818 55.280 56.100 -0.004 0.000 0.928 234 R CB 1.133 31.415 30.300 -0.029 0.000 1.191 234 R HN 0.766 nan 8.270 nan 0.000 0.471 235 I N -1.058 119.557 120.570 0.076 0.000 3.145 235 I HA 0.932 5.074 4.170 -0.047 0.000 0.313 235 I C -0.490 175.692 176.117 0.107 0.000 1.122 235 I CA -0.960 60.404 61.300 0.106 0.000 0.987 235 I CB 2.624 40.703 38.000 0.131 0.000 1.236 235 I HN 0.699 nan 8.210 nan 0.000 0.453 236 G N 1.146 110.009 108.800 0.106 0.000 2.576 236 G HA2 0.795 4.726 3.960 -0.047 0.000 0.290 236 G HA3 0.795 4.726 3.960 -0.047 0.000 0.290 236 G C -2.167 172.792 174.900 0.098 0.000 1.442 236 G CA -0.314 44.844 45.100 0.097 0.000 0.792 236 G HN 1.187 nan 8.290 nan 0.000 0.491 237 A N -1.160 121.715 122.820 0.092 0.000 2.594 237 A HA 1.065 5.357 4.320 -0.047 0.000 0.295 237 A C -0.548 177.094 177.584 0.097 0.000 1.071 237 A CA 0.129 52.227 52.037 0.101 0.000 0.685 237 A CB 1.543 20.606 19.000 0.104 0.000 1.285 237 A HN 2.513 nan 8.150 nan 0.000 0.405 238 A N 0.304 123.188 122.820 0.108 0.000 2.515 238 A HA 0.739 5.031 4.320 -0.047 0.000 0.298 238 A C -1.837 175.848 177.584 0.168 0.000 1.059 238 A CA -0.393 51.707 52.037 0.105 0.000 0.698 238 A CB 1.247 20.278 19.000 0.051 0.000 1.289 238 A HN 1.828 nan 8.150 nan 0.000 0.404 239 Y N 1.133 121.451 120.300 0.029 0.000 2.338 239 Y HA 0.591 5.113 4.550 -0.047 0.000 0.333 239 Y C -0.214 175.698 175.900 0.021 0.000 0.968 239 Y CA -0.469 57.654 58.100 0.039 0.000 1.123 239 Y CB 1.926 40.410 38.460 0.041 0.000 1.165 239 Y HN 0.750 nan 8.280 nan 0.000 0.452 240 Q N 5.611 125.043 119.800 -0.613 0.000 2.368 240 Q HA 0.721 5.033 4.340 -0.047 0.000 0.256 240 Q C -0.542 175.002 176.000 -0.759 0.000 0.980 240 Q CA -0.594 54.904 55.803 -0.507 0.000 0.887 240 Q CB 1.058 29.620 28.738 -0.293 0.000 1.221 240 Q HN 0.901 nan 8.270 nan 0.000 0.458 241 A N 4.217 126.725 122.820 -0.519 0.000 2.504 241 A HA 0.039 4.331 4.320 -0.047 0.000 0.242 241 A C -0.143 177.315 177.584 -0.209 0.000 1.100 241 A CA -0.040 51.817 52.037 -0.300 0.000 0.786 241 A CB 0.208 19.180 19.000 -0.047 0.000 1.050 241 A HN 0.824 nan 8.150 nan 0.000 0.512 242 K N 0.780 121.121 120.400 -0.099 0.000 2.383 242 K HA 0.183 4.475 4.320 -0.047 0.000 0.286 242 K C -0.074 176.505 176.600 -0.036 0.000 1.051 242 K CA 0.006 56.239 56.287 -0.089 0.000 0.974 242 K CB 0.085 32.557 32.500 -0.046 0.000 0.968 242 K HN 0.748 nan 8.250 nan 0.000 0.475 243 T N 3.053 117.576 114.554 -0.051 0.000 2.855 243 T HA -0.084 4.238 4.350 -0.047 0.000 0.322 243 T C -0.087 174.665 174.700 0.087 0.000 1.088 243 T CA 0.176 62.294 62.100 0.030 0.000 1.104 243 T CB 0.183 69.071 68.868 0.033 0.000 0.996 243 T HN 0.478 nan 8.240 nan 0.000 0.549 244 H N 2.312 121.407 119.070 0.042 0.000 2.541 244 H HA 0.353 4.881 4.556 -0.047 0.000 0.246 244 H C 0.531 175.909 175.328 0.084 0.000 1.341 244 H CA -0.438 55.645 56.048 0.058 0.000 1.469 244 H CB 0.093 29.890 29.762 0.058 0.000 1.472 244 H HN 0.354 nan 8.280 nan 0.000 0.503 245 V N 2.100 122.119 119.914 0.174 0.000 2.951 245 V HA 0.178 4.270 4.120 -0.047 0.000 0.255 245 V C 1.642 177.838 176.094 0.170 0.000 1.088 245 V CA 0.580 62.983 62.300 0.171 0.000 1.109 245 V CB -0.885 31.033 31.823 0.159 0.000 0.724 245 V HN 0.860 nan 8.190 nan 0.000 0.471 246 G N 0.879 109.775 108.800 0.160 0.000 2.698 246 G HA2 -0.204 3.728 3.960 -0.047 0.000 0.233 246 G HA3 -0.204 3.728 3.960 -0.047 0.000 0.233 246 G C -0.918 174.032 174.900 0.084 0.000 1.352 246 G CA -0.065 45.122 45.100 0.145 0.000 0.879 246 G HN 0.431 nan 8.290 nan 0.000 0.567 247 D N 0.205 120.646 120.400 0.069 0.000 2.304 247 D HA 0.483 5.095 4.640 -0.047 0.000 0.250 247 D C 0.624 176.911 176.300 -0.021 0.000 1.107 247 D CA -0.031 53.984 54.000 0.025 0.000 0.885 247 D CB 1.057 41.873 40.800 0.027 0.000 1.192 247 D HN 0.477 nan 8.370 nan 0.000 0.436 248 L N 2.635 123.804 121.223 -0.089 0.000 2.302 248 L HA 0.218 4.529 4.340 -0.047 0.000 0.285 248 L C 0.704 177.465 176.870 -0.181 0.000 1.090 248 L CA -0.454 54.276 54.840 -0.183 0.000 0.866 248 L CB 0.139 42.008 42.059 -0.316 0.000 1.244 248 L HN 0.396 nan 8.230 nan 0.000 0.435 249 T N -0.201 114.284 114.554 -0.115 0.000 2.907 249 T HA 0.841 5.163 4.350 -0.047 0.000 0.284 249 T C 0.066 174.706 174.700 -0.100 0.000 1.004 249 T CA -0.604 61.442 62.100 -0.090 0.000 1.063 249 T CB 2.097 70.954 68.868 -0.018 0.000 0.992 249 T HN 0.662 nan 8.240 nan 0.000 0.483 250 G N 1.829 110.568 108.800 -0.101 0.000 2.596 250 G HA2 0.422 4.354 3.960 -0.047 0.000 0.296 250 G HA3 0.422 4.354 3.960 -0.047 0.000 0.296 250 G C -1.498 173.375 174.900 -0.044 0.000 1.513 250 G CA -1.053 44.005 45.100 -0.071 0.000 0.851 250 G HN 0.841 nan 8.290 nan 0.000 0.548 251 Q N 0.410 120.213 119.800 0.005 0.000 2.307 251 Q HA 0.586 4.897 4.340 -0.047 0.000 0.259 251 Q C 0.266 176.288 176.000 0.036 0.000 0.998 251 Q CA -0.123 55.695 55.803 0.025 0.000 0.923 251 Q CB 1.610 30.377 28.738 0.048 0.000 1.196 251 Q HN 0.774 nan 8.270 nan 0.000 0.416 252 A N 2.451 125.274 122.820 0.005 0.000 2.392 252 A HA 0.837 5.129 4.320 -0.047 0.000 0.283 252 A C -0.258 177.328 177.584 0.003 0.000 1.197 252 A CA -0.598 51.452 52.037 0.022 0.000 0.895 252 A CB 1.663 20.684 19.000 0.036 0.000 1.400 252 A HN 0.694 nan 8.150 nan 0.000 0.461 253 T N -1.099 113.466 114.554 0.018 0.000 3.160 253 T HA 0.465 4.787 4.350 -0.047 0.000 0.344 253 T C -0.549 174.219 174.700 0.113 0.000 0.981 253 T CA -0.238 61.917 62.100 0.092 0.000 1.170 253 T CB -0.343 68.599 68.868 0.123 0.000 1.016 253 T HN 0.847 nan 8.240 nan 0.000 0.492 254 L N 2.985 124.288 121.223 0.133 0.000 2.464 254 L HA 0.754 5.066 4.340 -0.047 0.000 0.264 254 L C -0.265 176.752 176.870 0.246 0.000 1.199 254 L CA 0.160 55.121 54.840 0.202 0.000 0.818 254 L CB 0.900 43.200 42.059 0.401 0.000 1.102 254 L HN 0.998 nan 8.230 nan 0.000 0.473 255 S N 2.546 118.379 115.700 0.221 0.000 2.590 255 S HA 0.704 5.146 4.470 -0.047 0.000 0.286 255 S C -0.737 173.957 174.600 0.157 0.000 1.147 255 S CA -0.458 57.847 58.200 0.175 0.000 0.963 255 S CB 0.710 63.999 63.200 0.150 0.000 1.124 255 S HN 1.005 nan 8.310 nan 0.000 0.458 256 A N 2.537 125.425 122.820 0.114 0.000 2.326 256 A HA 1.019 5.311 4.320 -0.047 0.000 0.303 256 A C -0.250 177.372 177.584 0.064 0.000 1.164 256 A CA -0.918 51.174 52.037 0.091 0.000 0.929 256 A CB 0.889 19.934 19.000 0.075 0.000 1.363 256 A HN 1.288 nan 8.150 nan 0.000 0.498 263 N N -1.457 117.248 118.700 0.008 0.000 2.329 263 N HA 0.704 5.416 4.740 -0.047 0.000 0.282 263 N C -1.409 174.111 175.510 0.017 0.000 1.198 263 N CA -0.821 52.235 53.050 0.010 0.000 0.790 263 N CB 2.293 40.777 38.487 -0.005 0.000 1.579 263 N HN 0.582 nan 8.380 nan 0.000 0.475 264 I N 0.469 121.057 120.570 0.029 0.000 2.439 264 I HA 0.475 4.616 4.170 -0.047 0.000 0.285 264 I C -2.537 173.613 176.117 0.056 0.000 1.021 264 I CA -1.893 59.431 61.300 0.039 0.000 1.091 264 I CB 2.663 40.690 38.000 0.044 0.000 1.242 264 I HN 0.435 nan 8.210 nan 0.000 0.439 265 P HA 0.646 nan 4.420 nan 0.000 0.293 265 P C -1.229 176.126 177.300 0.091 0.000 1.291 265 P CA -0.536 62.606 63.100 0.072 0.000 0.867 265 P CB 2.546 34.276 31.700 0.050 0.000 1.074 266 L N 0.844 122.148 121.223 0.135 0.000 2.600 266 L HA 0.619 4.931 4.340 -0.047 0.000 0.257 266 L C -0.407 176.601 176.870 0.229 0.000 1.048 266 L CA -0.800 54.142 54.840 0.171 0.000 0.869 266 L CB 2.866 45.050 42.059 0.209 0.000 1.482 266 L HN 0.353 nan 8.230 nan 0.000 0.408 267 K N -0.081 120.478 120.400 0.265 0.000 2.546 267 K HA 0.809 5.101 4.320 -0.047 0.000 0.264 267 K C -1.216 175.600 176.600 0.360 0.000 0.937 267 K CA -0.252 56.193 56.287 0.264 0.000 0.833 267 K CB 2.559 35.151 32.500 0.154 0.000 1.378 267 K HN 0.813 nan 8.250 nan 0.000 0.432 268 G N 2.149 111.139 108.800 0.317 0.000 2.358 268 G HA2 0.100 4.032 3.960 -0.047 0.000 0.303 268 G HA3 0.100 4.032 3.960 -0.047 0.000 0.303 268 G C -2.049 172.946 174.900 0.158 0.000 1.537 268 G CA -0.777 44.531 45.100 0.347 0.000 0.928 268 G HN 0.679 nan 8.290 nan 0.000 0.656 269 D N -0.161 120.315 120.400 0.127 0.000 2.256 269 D HA 0.448 5.059 4.640 -0.047 0.000 0.250 269 D C 0.161 176.461 176.300 -0.000 0.000 1.093 269 D CA -0.501 53.520 54.000 0.035 0.000 0.882 269 D CB 2.421 43.247 40.800 0.044 0.000 1.185 269 D HN 0.663 nan 8.370 nan 0.000 0.437 270 V N 1.054 120.909 119.914 -0.099 0.000 2.732 270 V HA 0.606 4.697 4.120 -0.047 0.000 0.310 270 V C -0.656 175.357 176.094 -0.136 0.000 1.053 270 V CA -0.234 61.985 62.300 -0.135 0.000 0.957 270 V CB 1.855 33.537 31.823 -0.235 0.000 1.018 270 V HN 0.810 nan 8.190 nan 0.000 0.452 271 T N 4.243 118.736 114.554 -0.102 0.000 2.848 271 T HA 0.655 4.977 4.350 -0.047 0.000 0.285 271 T C -1.409 173.227 174.700 -0.108 0.000 0.995 271 T CA -0.380 61.663 62.100 -0.095 0.000 0.970 271 T CB 1.239 70.091 68.868 -0.025 0.000 0.976 271 T HN 0.695 nan 8.240 nan 0.000 0.441 272 V N 6.576 126.409 119.914 -0.135 0.000 2.448 272 V HA 0.603 4.695 4.120 -0.047 0.000 0.295 272 V C -0.171 175.910 176.094 -0.022 0.000 1.025 272 V CA -0.857 61.384 62.300 -0.098 0.000 0.859 272 V CB 1.611 33.322 31.823 -0.187 0.000 0.988 272 V HN 0.827 nan 8.190 nan 0.000 0.431 273 R N 3.519 124.033 120.500 0.024 0.000 2.562 273 R HA 0.586 4.898 4.340 -0.047 0.000 0.298 273 R C 0.157 176.502 176.300 0.076 0.000 0.961 273 R CA -0.739 55.389 56.100 0.046 0.000 0.881 273 R CB 1.037 31.359 30.300 0.037 0.000 1.159 273 R HN 0.830 nan 8.270 nan 0.000 0.450 274 N N 0.512 119.258 118.700 0.077 0.000 2.926 274 N HA -0.218 4.494 4.740 -0.047 0.000 0.249 274 N C -1.049 174.533 175.510 0.119 0.000 1.100 274 N CA 0.160 53.254 53.050 0.073 0.000 0.777 274 N CB -0.739 37.784 38.487 0.060 0.000 1.112 274 N HN 0.461 nan 8.380 nan 0.000 0.552 275 F N 3.391 123.353 119.950 0.021 0.000 2.509 275 F HA 0.181 4.680 4.527 -0.047 0.000 0.350 275 F C 0.770 176.607 175.800 0.062 0.000 1.220 275 F CA 0.068 58.101 58.000 0.054 0.000 1.151 275 F CB 0.172 39.181 39.000 0.014 0.000 1.379 275 F HN 0.005 nan 8.300 nan 0.000 0.610 276 Q N 5.052 124.761 119.800 -0.151 0.000 2.205 276 Q HA 0.535 4.847 4.340 -0.047 0.000 0.249 276 Q C -0.796 175.071 176.000 -0.221 0.000 0.948 276 Q CA -0.906 54.824 55.803 -0.122 0.000 0.895 276 Q CB 2.426 31.113 28.738 -0.084 0.000 1.249 276 Q HN 0.619 nan 8.270 nan 0.000 0.458 277 M N 3.018 122.500 119.600 -0.196 0.000 2.190 277 M HA 0.363 4.815 4.480 -0.047 0.000 0.312 277 M C -2.341 173.677 176.300 -0.471 0.000 0.990 277 M CA -2.217 52.875 55.300 -0.347 0.000 0.927 277 M CB 2.014 34.555 32.600 -0.098 0.000 1.571 277 M HN 0.358 nan 8.290 nan 0.000 0.427 278 P HA 0.082 nan 4.420 nan 0.000 0.268 278 P C -0.697 176.353 177.300 -0.417 0.000 1.208 278 P CA -0.062 62.629 63.100 -0.681 0.000 0.777 278 P CB 0.558 31.531 31.700 -1.212 0.000 0.875 279 A N 2.417 125.127 122.820 -0.183 0.000 2.327 279 A HA 0.252 4.543 4.320 -0.047 0.000 0.255 279 A C 0.191 177.754 177.584 -0.034 0.000 1.099 279 A CA 0.078 52.048 52.037 -0.112 0.000 0.801 279 A CB -0.051 18.971 19.000 0.037 0.000 1.062 279 A HN 0.675 nan 8.150 nan 0.000 0.496 280 Q N -0.830 118.903 119.800 -0.111 0.000 2.309 280 Q HA 0.545 4.857 4.340 -0.047 0.000 0.273 280 Q C -2.300 173.736 176.000 0.061 0.000 1.040 280 Q CA -0.672 55.068 55.803 -0.104 0.000 0.834 280 Q CB 1.852 30.456 28.738 -0.222 0.000 1.345 280 Q HN 0.698 nan 8.270 nan 0.000 0.414 281 L N 2.236 123.532 121.223 0.122 0.000 2.362 281 L HA 0.727 5.038 4.340 -0.047 0.000 0.275 281 L C -1.498 175.395 176.870 0.038 0.000 0.998 281 L CA 0.225 55.215 54.840 0.250 0.000 0.820 281 L CB 2.380 44.723 42.059 0.473 0.000 1.270 281 L HN 0.628 nan 8.230 nan 0.000 0.415 282 T N 4.685 119.285 114.554 0.076 0.000 2.928 282 T HA 0.672 4.994 4.350 -0.047 0.000 0.296 282 T C -1.103 173.657 174.700 0.100 0.000 1.000 282 T CA -0.470 61.647 62.100 0.028 0.000 0.989 282 T CB 1.572 70.434 68.868 -0.009 0.000 1.005 282 T HN 0.609 nan 8.240 nan 0.000 0.442 283 V N 0.297 120.296 119.914 0.142 0.000 2.735 283 V HA 1.100 5.192 4.120 -0.047 0.000 0.310 283 V C -0.079 176.112 176.094 0.161 0.000 1.061 283 V CA -0.570 61.827 62.300 0.162 0.000 0.913 283 V CB 1.561 33.504 31.823 0.200 0.000 1.005 283 V HN 1.115 nan 8.190 nan 0.000 0.428 284 G N 2.836 111.715 108.800 0.131 0.000 2.684 284 G HA2 0.809 4.740 3.960 -0.047 0.000 0.290 284 G HA3 0.809 4.740 3.960 -0.047 0.000 0.290 284 G C -1.679 173.292 174.900 0.118 0.000 1.425 284 G CA -0.842 44.333 45.100 0.123 0.000 0.822 284 G HN 0.960 nan 8.290 nan 0.000 0.482 285 I N -0.261 120.380 120.570 0.118 0.000 2.828 285 I HA 0.687 4.828 4.170 -0.047 0.000 0.302 285 I C -0.270 175.921 176.117 0.123 0.000 1.101 285 I CA -0.817 60.553 61.300 0.117 0.000 1.031 285 I CB 2.628 40.698 38.000 0.116 0.000 1.231 285 I HN 0.358 nan 8.210 nan 0.000 0.427 286 S N 1.403 117.182 115.700 0.131 0.000 2.540 286 S HA 0.616 5.058 4.470 -0.047 0.000 0.275 286 S C -1.442 173.236 174.600 0.131 0.000 1.123 286 S CA -0.676 57.621 58.200 0.162 0.000 0.907 286 S CB 1.736 65.090 63.200 0.255 0.000 1.081 286 S HN 0.732 nan 8.310 nan 0.000 0.476 287 H N 0.982 120.034 119.070 -0.031 0.000 2.865 287 H HA 0.478 5.005 4.556 -0.049 0.000 0.362 287 H C -1.173 173.999 175.328 -0.261 0.000 1.114 287 H CA -0.326 55.593 56.048 -0.214 0.000 1.208 287 H CB 1.381 30.888 29.762 -0.425 0.000 1.727 287 H HN 0.544 nan 8.280 nan 0.000 0.534 288 Q N 4.404 123.699 119.800 -0.842 0.000 2.314 288 Q HA 0.226 4.537 4.340 -0.047 0.000 0.259 288 Q C -0.552 175.099 176.000 -0.582 0.000 0.951 288 Q CA -0.593 54.940 55.803 -0.450 0.000 0.909 288 Q CB 0.602 29.191 28.738 -0.249 0.000 1.236 288 Q HN 0.722 nan 8.270 nan 0.000 0.444 289 F N 2.706 122.663 119.950 0.011 0.000 2.776 289 F HA 0.156 4.660 4.527 -0.038 0.000 0.300 289 F C 0.047 175.893 175.800 0.077 0.000 1.116 289 F CA 0.072 58.148 58.000 0.126 0.000 1.375 289 F CB 0.196 39.303 39.000 0.179 0.000 1.109 289 F HN 0.657 nan 8.300 nan 0.000 0.585 290 N N -2.843 115.967 118.700 0.183 0.000 4.149 290 N HA -0.049 4.662 4.740 -0.047 0.000 0.231 290 N C -0.825 174.749 175.510 0.106 0.000 1.279 290 N CA -0.303 52.825 53.050 0.129 0.000 0.757 290 N CB -0.262 38.320 38.487 0.158 0.000 1.534 290 N HN -0.140 nan 8.380 nan 0.000 0.414 291 D N -1.489 118.959 120.400 0.079 0.000 2.379 291 D HA -0.031 4.580 4.640 -0.047 0.000 0.243 291 D C 0.583 176.933 176.300 0.083 0.000 1.088 291 D CA 1.019 55.054 54.000 0.059 0.000 0.925 291 D CB 0.092 40.911 40.800 0.032 0.000 0.888 291 D HN 0.579 nan 8.370 nan 0.000 0.529 292 Q N -1.209 118.682 119.800 0.151 0.000 2.527 292 Q HA 0.244 4.556 4.340 -0.047 0.000 0.252 292 Q C -0.205 176.005 176.000 0.349 0.000 0.827 292 Q CA -0.310 55.612 55.803 0.199 0.000 0.979 292 Q CB 0.903 29.812 28.738 0.285 0.000 1.248 292 Q HN 0.237 nan 8.270 nan 0.000 0.578 293 L N 0.690 122.131 121.223 0.362 0.000 2.329 293 L HA 0.550 4.862 4.340 -0.047 0.000 0.279 293 L C -1.196 175.893 176.870 0.366 0.000 1.014 293 L CA -0.037 55.035 54.840 0.387 0.000 0.814 293 L CB 2.207 44.460 42.059 0.323 0.000 1.257 293 L HN -0.143 nan 8.230 nan 0.000 0.424 294 S N 2.696 118.600 115.700 0.339 0.000 2.549 294 S HA 0.871 5.313 4.470 -0.047 0.000 0.280 294 S C -1.377 173.383 174.600 0.266 0.000 1.109 294 S CA -0.588 57.792 58.200 0.300 0.000 0.905 294 S CB 2.163 65.554 63.200 0.317 0.000 1.081 294 S HN 0.425 nan 8.310 nan 0.000 0.477 295 V N 1.791 121.863 119.914 0.263 0.000 2.789 295 V HA 0.719 4.811 4.120 -0.047 0.000 0.311 295 V C -0.496 175.667 176.094 0.114 0.000 1.073 295 V CA -0.590 61.831 62.300 0.202 0.000 0.921 295 V CB 2.234 34.280 31.823 0.371 0.000 1.009 295 V HN 0.874 nan 8.190 nan 0.000 0.426 296 S N 1.780 117.488 115.700 0.013 0.000 2.599 296 S HA 0.959 5.400 4.470 -0.047 0.000 0.294 296 S C -0.509 174.093 174.600 0.003 0.000 1.094 296 S CA -0.451 57.747 58.200 -0.003 0.000 0.931 296 S CB 2.035 65.159 63.200 -0.128 0.000 1.093 296 S HN 1.286 nan 8.310 nan 0.000 0.488 297 A N 1.785 124.616 122.820 0.019 0.000 2.465 297 A HA 0.716 5.008 4.320 -0.047 0.000 0.292 297 A C -1.988 175.600 177.584 0.007 0.000 1.041 297 A CA -0.727 51.298 52.037 -0.019 0.000 0.718 297 A CB 1.153 20.248 19.000 0.159 0.000 1.266 297 A HN 0.631 nan 8.150 nan 0.000 0.403 298 D N 0.061 120.398 120.400 -0.104 0.000 2.601 298 D HA 0.560 5.171 4.640 -0.047 0.000 0.230 298 D C -1.472 174.891 176.300 0.105 0.000 1.106 298 D CA 0.160 54.170 54.000 0.017 0.000 0.873 298 D CB 1.701 42.483 40.800 -0.029 0.000 1.515 298 D HN 0.459 nan 8.370 nan 0.000 0.468 299 Y N 1.101 121.457 120.300 0.094 0.000 2.364 299 Y HA 0.495 5.016 4.550 -0.049 0.000 0.340 299 Y C -1.139 174.803 175.900 0.070 0.000 0.975 299 Y CA -0.561 57.626 58.100 0.145 0.000 1.089 299 Y CB 1.398 39.961 38.460 0.172 0.000 1.192 299 Y HN 0.271 nan 8.280 nan 0.000 0.454 300 Q N 5.223 124.525 119.800 -0.830 0.000 2.375 300 Q HA 0.561 4.873 4.340 -0.047 0.000 0.271 300 Q C -1.719 173.755 176.000 -0.876 0.000 1.074 300 Q CA -1.201 54.193 55.803 -0.682 0.000 0.808 300 Q CB 1.784 30.329 28.738 -0.321 0.000 1.327 300 Q HN 0.813 nan 8.270 nan 0.000 0.441 301 R N 2.270 122.366 120.500 -0.674 0.000 2.513 301 R HA 0.526 4.838 4.340 -0.047 0.000 0.301 301 R C -1.948 173.872 176.300 -0.800 0.000 0.968 301 R CA -0.385 55.318 56.100 -0.663 0.000 0.872 301 R CB 1.810 31.764 30.300 -0.577 0.000 1.177 301 R HN 0.401 nan 8.270 nan 0.000 0.444 302 V N 6.716 126.247 119.914 -0.640 0.000 2.293 302 V HA 0.311 4.403 4.120 -0.047 0.000 0.275 302 V C -0.409 175.359 176.094 -0.543 0.000 1.021 302 V CA -0.553 61.394 62.300 -0.588 0.000 0.815 302 V CB 0.654 32.250 31.823 -0.379 0.000 1.025 302 V HN 0.703 nan 8.190 nan 0.000 0.448 303 F N 3.319 123.160 119.950 -0.182 0.000 2.626 303 F HA 0.079 4.579 4.527 -0.045 0.000 0.368 303 F C 1.041 176.772 175.800 -0.116 0.000 1.227 303 F CA 0.059 58.004 58.000 -0.093 0.000 1.302 303 F CB -0.484 38.485 39.000 -0.051 0.000 1.733 303 F HN 0.548 nan 8.300 nan 0.000 0.672 304 W N 0.104 121.399 121.300 -0.007 0.000 2.961 304 W HA -0.126 4.505 4.660 -0.049 0.000 0.240 304 W C 2.417 178.988 176.519 0.087 0.000 1.305 304 W CA 0.683 57.990 57.345 -0.064 0.000 1.465 304 W CB -0.057 29.300 29.460 -0.173 0.000 1.135 304 W HN 0.388 nan 8.180 nan 0.000 0.688 305 S N -2.024 113.873 115.700 0.328 0.000 2.461 305 S HA -0.075 4.366 4.470 -0.047 0.000 0.228 305 S C 1.559 176.282 174.600 0.205 0.000 1.005 305 S CA 1.126 59.484 58.200 0.263 0.000 0.942 305 S CB -0.379 62.954 63.200 0.221 0.000 0.776 305 S HN 0.021 nan 8.310 nan 0.000 0.514 306 S N 0.910 116.717 115.700 0.178 0.000 2.593 306 S HA 0.241 4.683 4.470 -0.047 0.000 0.217 306 S C 0.444 175.104 174.600 0.101 0.000 0.966 306 S CA -0.025 58.238 58.200 0.105 0.000 0.914 306 S CB 0.142 63.375 63.200 0.055 0.000 0.776 306 S HN 0.399 nan 8.310 nan 0.000 0.523 307 V N 3.969 123.986 119.914 0.173 0.000 2.525 307 V HA 0.220 4.311 4.120 -0.047 0.000 0.326 307 V C 0.211 176.445 176.094 0.233 0.000 1.477 307 V CA 0.039 62.452 62.300 0.188 0.000 1.579 307 V CB -0.822 31.155 31.823 0.255 0.000 1.489 307 V HN 0.566 nan 8.190 nan 0.000 0.541 308 M N 0.196 119.880 119.600 0.141 0.000 3.145 308 M HA 0.608 5.060 4.480 -0.047 0.000 0.254 308 M C -0.388 175.951 176.300 0.066 0.000 1.264 308 M CA 0.124 55.484 55.300 0.099 0.000 1.293 308 M CB 0.284 32.927 32.600 0.073 0.000 1.170 308 M HN 0.011 nan 8.290 nan 0.000 0.572 309 K N 1.308 121.752 120.400 0.073 0.000 2.399 309 K HA 0.425 4.716 4.320 -0.047 0.000 0.260 309 K C -1.428 175.204 176.600 0.054 0.000 1.049 309 K CA -0.495 55.824 56.287 0.052 0.000 0.890 309 K CB 2.059 34.587 32.500 0.046 0.000 1.430 309 K HN 0.675 nan 8.250 nan 0.000 0.459 310 D N 0.620 121.047 120.400 0.045 0.000 2.177 310 D HA 0.192 4.804 4.640 -0.047 0.000 0.247 310 D C -0.569 175.767 176.300 0.060 0.000 1.063 310 D CA -0.303 53.725 54.000 0.046 0.000 0.867 310 D CB 1.400 42.221 40.800 0.035 0.000 1.168 310 D HN 0.286 nan 8.370 nan 0.000 0.445 311 M N 3.505 123.149 119.600 0.073 0.000 2.036 311 M HA 0.171 4.622 4.480 -0.047 0.000 0.337 311 M C -1.205 175.141 176.300 0.078 0.000 1.012 311 M CA -0.721 54.634 55.300 0.093 0.000 0.962 311 M CB 0.554 33.233 32.600 0.132 0.000 1.423 311 M HN 0.380 nan 8.290 nan 0.000 0.405 312 N N 4.378 123.117 118.700 0.065 0.000 2.405 312 N HA 0.427 5.139 4.740 -0.047 0.000 0.299 312 N C -1.427 174.112 175.510 0.049 0.000 1.075 312 N CA -0.644 52.440 53.050 0.057 0.000 0.884 312 N CB 1.906 40.423 38.487 0.049 0.000 1.194 312 N HN 0.368 nan 8.380 nan 0.000 0.491 313 V N 0.647 120.595 119.914 0.056 0.000 2.328 313 V HA 0.522 4.614 4.120 -0.047 0.000 0.278 313 V C 0.985 177.119 176.094 0.067 0.000 1.021 313 V CA -0.817 61.510 62.300 0.045 0.000 0.838 313 V CB 0.710 32.581 31.823 0.081 0.000 0.999 313 V HN 0.846 nan 8.190 nan 0.000 0.447 314 G N 3.190 112.020 108.800 0.049 0.000 2.448 314 G HA2 0.581 4.513 3.960 -0.047 0.000 0.285 314 G HA3 0.581 4.513 3.960 -0.047 0.000 0.285 314 G C -1.259 173.739 174.900 0.164 0.000 1.176 314 G CA -0.218 44.942 45.100 0.099 0.000 0.852 314 G HN 0.438 nan 8.290 nan 0.000 0.530 315 F N 2.439 122.409 119.950 0.032 0.000 2.716 315 F HA 0.503 5.002 4.527 -0.047 0.000 0.354 315 F C -0.567 175.254 175.800 0.034 0.000 1.168 315 F CA -1.393 56.632 58.000 0.041 0.000 1.045 315 F CB 1.383 40.414 39.000 0.051 0.000 1.311 315 F HN 0.281 nan 8.300 nan 0.000 0.477 316 V N 6.404 126.604 119.914 0.477 0.000 2.850 316 V HA 0.436 4.527 4.120 -0.047 0.000 0.315 316 V C 0.160 176.439 176.094 0.308 0.000 1.064 316 V CA -0.232 62.213 62.300 0.242 0.000 0.979 316 V CB 2.039 33.950 31.823 0.147 0.000 1.039 316 V HN 0.766 nan 8.190 nan 0.000 0.452 317 Q N 0.417 120.302 119.800 0.142 0.000 2.586 317 Q HA 0.220 4.532 4.340 -0.047 0.000 0.243 317 Q C 1.238 177.305 176.000 0.110 0.000 0.846 317 Q CA 0.526 56.420 55.803 0.152 0.000 0.959 317 Q CB 1.112 29.860 28.738 0.017 0.000 1.227 317 Q HN 0.757 nan 8.270 nan 0.000 0.611 318 S N -1.835 113.904 115.700 0.066 0.000 4.163 318 S HA 0.362 4.804 4.470 -0.047 0.000 0.164 318 S C 0.799 175.426 174.600 0.045 0.000 0.896 318 S CA 0.432 58.665 58.200 0.055 0.000 1.125 318 S CB 0.490 63.714 63.200 0.040 0.000 1.698 318 S HN 0.299 nan 8.310 nan 0.000 0.817 319 G N 0.912 109.732 108.800 0.033 0.000 3.040 319 G HA2 0.278 4.209 3.960 -0.047 0.000 0.214 319 G HA3 0.278 4.209 3.960 -0.047 0.000 0.214 319 G C 0.276 175.189 174.900 0.022 0.000 1.093 319 G CA 0.754 45.871 45.100 0.028 0.000 0.931 319 G HN 0.634 nan 8.290 nan 0.000 0.632 320 S N 0.086 115.797 115.700 0.018 0.000 2.624 320 S HA 0.599 5.040 4.470 -0.047 0.000 0.263 320 S C 0.733 175.338 174.600 0.008 0.000 1.287 320 S CA 0.508 58.713 58.200 0.008 0.000 0.990 320 S CB 1.620 64.819 63.200 -0.002 0.000 0.950 320 S HN 0.784 nan 8.310 nan 0.000 0.561 321 A N 1.454 124.274 122.820 -0.000 0.000 2.911 321 A HA 0.686 4.977 4.320 -0.047 0.000 0.304 321 A C 0.521 178.094 177.584 -0.019 0.000 1.144 321 A CA -0.176 51.862 52.037 0.001 0.000 0.988 321 A CB -0.868 18.136 19.000 0.006 0.000 1.141 321 A HN 1.252 nan 8.150 nan 0.000 0.552 322 A N 1.355 124.147 122.820 -0.047 0.000 2.492 322 A HA 0.498 4.789 4.320 -0.047 0.000 0.254 322 A C 0.143 177.659 177.584 -0.113 0.000 1.091 322 A CA -0.149 51.830 52.037 -0.095 0.000 0.768 322 A CB -0.035 18.875 19.000 -0.150 0.000 1.028 322 A HN 0.602 nan 8.150 nan 0.000 0.498 323 N N 0.586 119.235 118.700 -0.084 0.000 2.525 323 N HA 0.724 5.436 4.740 -0.047 0.000 0.288 323 N C -1.209 174.270 175.510 -0.052 0.000 1.242 323 N CA -0.541 52.484 53.050 -0.041 0.000 0.905 323 N CB 1.769 40.259 38.487 0.004 0.000 1.258 323 N HN 0.560 nan 8.380 nan 0.000 0.551 324 L N 1.129 122.375 121.223 0.038 0.000 3.188 324 L HA 0.229 4.541 4.340 -0.047 0.000 0.220 324 L C -1.902 175.048 176.870 0.133 0.000 1.002 324 L CA -0.380 54.506 54.840 0.076 0.000 1.228 324 L CB 0.228 42.340 42.059 0.088 0.000 1.540 324 L HN 0.351 nan 8.230 nan 0.000 0.655 325 D N 2.739 123.193 120.400 0.089 0.000 2.283 325 D HA 0.727 5.339 4.640 -0.047 0.000 0.248 325 D C -0.747 175.598 176.300 0.075 0.000 1.072 325 D CA 0.162 54.213 54.000 0.085 0.000 0.929 325 D CB 2.346 43.183 40.800 0.061 0.000 1.182 325 D HN 0.406 nan 8.370 nan 0.000 0.433 326 L N 0.376 121.643 121.223 0.072 0.000 2.596 326 L HA 0.323 4.635 4.340 -0.047 0.000 0.265 326 L C -1.282 175.621 176.870 0.055 0.000 0.962 326 L CA -0.257 54.620 54.840 0.062 0.000 0.891 326 L CB 1.729 43.831 42.059 0.071 0.000 1.248 326 L HN 0.138 nan 8.230 nan 0.000 0.410 327 S N 5.500 121.227 115.700 0.044 0.000 2.499 327 S HA 0.707 5.148 4.470 -0.047 0.000 0.279 327 S C -0.396 174.226 174.600 0.036 0.000 1.219 327 S CA -0.399 57.826 58.200 0.041 0.000 1.062 327 S CB 0.669 63.888 63.200 0.033 0.000 0.978 327 S HN 0.568 nan 8.310 nan 0.000 0.489 328 L N 5.908 127.157 121.223 0.043 0.000 2.280 328 L HA 0.424 4.735 4.340 -0.047 0.000 0.287 328 L C -2.042 174.841 176.870 0.021 0.000 1.023 328 L CA -2.171 52.691 54.840 0.036 0.000 0.819 328 L CB 1.298 43.394 42.059 0.060 0.000 1.212 328 L HN 0.379 nan 8.230 nan 0.000 0.420 329 P HA 0.042 nan 4.420 nan 0.000 0.271 329 P C -1.212 176.028 177.300 -0.100 0.000 1.216 329 P CA -0.208 62.865 63.100 -0.044 0.000 0.771 329 P CB 0.886 32.551 31.700 -0.058 0.000 0.864 330 Q N 2.509 122.247 119.800 -0.103 0.000 2.454 330 Q HA 0.318 4.630 4.340 -0.047 0.000 0.255 330 Q C -0.671 175.128 176.000 -0.334 0.000 1.034 330 Q CA -0.329 55.339 55.803 -0.224 0.000 0.736 330 Q CB 0.870 29.697 28.738 0.148 0.000 1.210 330 Q HN 0.375 nan 8.270 nan 0.000 0.500 331 N N 2.698 121.004 118.700 -0.658 0.000 2.617 331 N HA 0.271 4.982 4.740 -0.047 0.000 0.263 331 N C -1.827 173.381 175.510 -0.503 0.000 1.074 331 N CA -0.041 52.778 53.050 -0.386 0.000 0.841 331 N CB 0.618 38.981 38.487 -0.206 0.000 1.221 331 N HN 0.248 nan 8.380 nan 0.000 0.529 332 Y N 0.664 120.971 120.300 0.011 0.000 2.772 332 Y HA 0.629 5.150 4.550 -0.047 0.000 0.324 332 Y C 0.581 176.506 175.900 0.042 0.000 1.169 332 Y CA -1.102 56.989 58.100 -0.015 0.000 1.198 332 Y CB 0.795 39.211 38.460 -0.072 0.000 1.402 332 Y HN 0.271 nan 8.280 nan 0.000 0.577 333 R N -0.007 120.635 120.500 0.237 0.000 2.725 333 R HA 0.383 4.695 4.340 -0.047 0.000 0.277 333 R C -1.814 174.605 176.300 0.197 0.000 0.987 333 R CA -0.854 55.352 56.100 0.176 0.000 0.901 333 R CB 1.468 31.828 30.300 0.101 0.000 1.207 333 R HN 0.509 nan 8.270 nan 0.000 0.463 334 D N 1.944 122.451 120.400 0.179 0.000 2.506 334 D HA 0.130 4.741 4.640 -0.047 0.000 0.234 334 D C 0.148 176.495 176.300 0.078 0.000 1.143 334 D CA 0.501 54.578 54.000 0.128 0.000 0.871 334 D CB 0.762 41.617 40.800 0.091 0.000 1.190 334 D HN 0.352 nan 8.370 nan 0.000 0.459 335 I N 1.230 121.829 120.570 0.047 0.000 2.377 335 I HA 0.141 4.283 4.170 -0.047 0.000 0.293 335 I C 0.169 176.238 176.117 -0.080 0.000 0.987 335 I CA -0.439 60.868 61.300 0.011 0.000 1.185 335 I CB 1.471 39.509 38.000 0.064 0.000 1.341 335 I HN 0.049 nan 8.210 nan 0.000 0.455 336 S N 4.884 120.558 115.700 -0.044 0.000 2.454 336 S HA 0.590 5.032 4.470 -0.047 0.000 0.306 336 S C -0.858 173.716 174.600 -0.043 0.000 1.100 336 S CA -0.548 57.623 58.200 -0.048 0.000 1.087 336 S CB 2.125 65.422 63.200 0.162 0.000 1.019 336 S HN 0.412 nan 8.310 nan 0.000 0.480 337 V N 4.953 124.803 119.914 -0.107 0.000 2.709 337 V HA 0.815 4.907 4.120 -0.047 0.000 0.308 337 V C -1.651 174.481 176.094 0.063 0.000 1.062 337 V CA -0.828 61.430 62.300 -0.071 0.000 0.901 337 V CB 1.645 33.380 31.823 -0.147 0.000 1.003 337 V HN 0.787 nan 8.190 nan 0.000 0.425 338 F N 5.149 125.120 119.950 0.035 0.000 2.508 338 F HA 0.954 5.449 4.527 -0.055 0.000 0.325 338 F C 0.150 176.003 175.800 0.088 0.000 1.090 338 F CA 0.041 58.122 58.000 0.135 0.000 0.945 338 F CB 2.070 41.208 39.000 0.230 0.000 1.156 338 F HN 0.806 nan 8.300 nan 0.000 0.463 339 G N 5.218 113.461 108.800 -0.929 0.000 2.612 339 G HA2 0.684 4.616 3.960 -0.047 0.000 0.298 339 G HA3 0.684 4.616 3.960 -0.047 0.000 0.298 339 G C -2.284 172.149 174.900 -0.779 0.000 1.336 339 G CA -0.859 43.868 45.100 -0.623 0.000 0.953 339 G HN 0.919 nan 8.290 nan 0.000 0.482 340 I N 0.287 120.671 120.570 -0.311 0.000 2.722 340 I HA 0.734 4.876 4.170 -0.047 0.000 0.292 340 I C -0.162 175.944 176.117 -0.019 0.000 1.267 340 I CA -0.419 60.799 61.300 -0.136 0.000 1.036 340 I CB 2.150 40.172 38.000 0.035 0.000 1.281 340 I HN 0.919 nan 8.210 nan 0.000 0.423 341 G N 4.554 113.333 108.800 -0.035 0.000 2.684 341 G HA2 0.870 4.801 3.960 -0.047 0.000 0.290 341 G HA3 0.870 4.801 3.960 -0.047 0.000 0.290 341 G C -2.140 172.741 174.900 -0.031 0.000 1.425 341 G CA -0.314 44.766 45.100 -0.033 0.000 0.822 341 G HN 0.871 nan 8.290 nan 0.000 0.482 342 A N -0.244 122.571 122.820 -0.009 0.000 2.475 342 A HA 0.841 5.132 4.320 -0.047 0.000 0.301 342 A C -0.947 176.669 177.584 0.052 0.000 1.059 342 A CA -0.578 51.481 52.037 0.035 0.000 0.710 342 A CB 2.066 21.117 19.000 0.085 0.000 1.288 342 A HN 0.758 nan 8.150 nan 0.000 0.408 343 E N 1.235 121.495 120.200 0.100 0.000 2.185 343 E HA 0.435 4.757 4.350 -0.047 0.000 0.261 343 E C -1.986 174.803 176.600 0.315 0.000 0.879 343 E CA -0.373 56.132 56.400 0.174 0.000 0.756 343 E CB 1.123 30.919 29.700 0.161 0.000 1.152 343 E HN 0.662 nan 8.360 nan 0.000 0.416 344 Y N 4.490 124.914 120.300 0.206 0.000 2.369 344 Y HA 0.387 4.917 4.550 -0.033 0.000 0.337 344 Y C -0.463 175.612 175.900 0.291 0.000 0.961 344 Y CA -1.157 57.091 58.100 0.246 0.000 1.186 344 Y CB 0.736 39.358 38.460 0.269 0.000 1.139 344 Y HN 0.493 nan 8.280 nan 0.000 0.494 345 R N 5.901 126.352 120.500 -0.083 0.000 2.609 345 R HA -0.008 4.304 4.340 -0.047 0.000 0.271 345 R C 0.456 176.512 176.300 -0.406 0.000 1.403 345 R CA -0.018 56.000 56.100 -0.136 0.000 1.138 345 R CB -0.400 29.878 30.300 -0.036 0.000 1.142 345 R HN 0.783 nan 8.270 nan 0.000 0.559 346 Y N 2.981 123.005 120.300 -0.459 0.000 2.151 346 Y HA -0.296 4.226 4.550 -0.048 0.000 0.284 346 Y C 0.425 176.273 175.900 -0.087 0.000 1.166 346 Y CA 1.774 59.671 58.100 -0.338 0.000 1.163 346 Y CB 0.129 38.729 38.460 0.233 0.000 0.974 346 Y HN 0.677 nan 8.280 nan 0.000 0.511 347 N N -4.081 114.606 118.700 -0.021 0.000 3.373 347 N HA 0.279 4.990 4.740 -0.047 0.000 0.275 347 N C 0.580 176.108 175.510 0.030 0.000 1.489 347 N CA -0.307 52.710 53.050 -0.055 0.000 0.872 347 N CB 0.449 38.889 38.487 -0.078 0.000 1.555 347 N HN -0.046 nan 8.380 nan 0.000 0.500 348 A N 0.025 122.851 122.820 0.010 0.000 2.009 348 A HA -0.252 4.040 4.320 -0.047 0.000 0.222 348 A C 1.537 179.089 177.584 -0.053 0.000 1.175 348 A CA 2.333 54.361 52.037 -0.016 0.000 0.651 348 A CB -0.776 18.214 19.000 -0.016 0.000 0.815 348 A HN 0.710 nan 8.150 nan 0.000 0.459 349 K N -4.037 116.345 120.400 -0.029 0.000 2.477 349 K HA 0.241 4.533 4.320 -0.047 0.000 0.208 349 K C -0.745 175.668 176.600 -0.312 0.000 1.117 349 K CA -0.513 55.623 56.287 -0.253 0.000 1.039 349 K CB 0.281 32.525 32.500 -0.426 0.000 0.937 349 K HN 0.408 nan 8.250 nan 0.000 0.570 350 W N 1.690 123.020 121.300 0.050 0.000 2.600 350 W HA 0.408 5.042 4.660 -0.045 0.000 0.325 350 W C -0.810 175.633 176.519 -0.127 0.000 1.034 350 W CA -0.523 56.820 57.345 -0.003 0.000 1.226 350 W CB 2.323 31.877 29.460 0.156 0.000 1.379 350 W HN -0.236 nan 8.180 nan 0.000 0.466 351 T N 3.899 118.407 114.554 -0.076 0.000 2.824 351 T HA 0.556 4.877 4.350 -0.047 0.000 0.282 351 T C -1.165 173.385 174.700 -0.250 0.000 0.993 351 T CA -0.519 61.541 62.100 -0.067 0.000 0.967 351 T CB 0.703 69.574 68.868 0.004 0.000 0.960 351 T HN 0.006 nan 8.240 nan 0.000 0.441 352 F N 2.284 122.377 119.950 0.238 0.000 2.469 352 F HA 0.645 5.148 4.527 -0.039 0.000 0.332 352 F C 0.856 176.775 175.800 0.199 0.000 1.103 352 F CA -1.031 57.105 58.000 0.226 0.000 0.979 352 F CB 1.639 40.780 39.000 0.234 0.000 1.137 352 F HN 0.160 nan 8.300 nan 0.000 0.463 353 R N 1.339 122.019 120.500 0.300 0.000 2.744 353 R HA 0.830 5.142 4.340 -0.047 0.000 0.279 353 R C -0.680 175.706 176.300 0.144 0.000 0.977 353 R CA -1.263 54.945 56.100 0.180 0.000 0.906 353 R CB 2.412 32.769 30.300 0.093 0.000 1.197 353 R HN 0.870 nan 8.270 nan 0.000 0.463 354 G N -0.103 108.757 108.800 0.099 0.000 2.718 354 G HA2 0.701 4.633 3.960 -0.047 0.000 0.295 354 G HA3 0.701 4.633 3.960 -0.047 0.000 0.295 354 G C -1.238 173.696 174.900 0.057 0.000 1.421 354 G CA -0.489 44.657 45.100 0.076 0.000 0.902 354 G HN 0.753 nan 8.290 nan 0.000 0.501 355 G N -1.280 107.561 108.800 0.069 0.000 2.548 355 G HA2 0.699 4.630 3.960 -0.047 0.000 0.301 355 G HA3 0.699 4.630 3.960 -0.047 0.000 0.301 355 G C -2.194 172.817 174.900 0.185 0.000 1.349 355 G CA -0.636 44.519 45.100 0.091 0.000 0.792 355 G HN 1.287 nan 8.290 nan 0.000 0.481 356 F N 0.681 120.647 119.950 0.027 0.000 2.591 356 F HA 0.722 5.231 4.527 -0.030 0.000 0.309 356 F C -1.074 174.791 175.800 0.107 0.000 1.098 356 F CA -0.848 57.196 58.000 0.073 0.000 0.937 356 F CB 2.347 41.393 39.000 0.077 0.000 1.250 356 F HN 0.682 nan 8.300 nan 0.000 0.447 357 H N 5.515 124.129 119.070 -0.759 0.000 2.689 357 H HA 0.330 4.856 4.556 -0.050 0.000 0.346 357 H C -2.348 172.601 175.328 -0.631 0.000 1.037 357 H CA -0.469 55.269 56.048 -0.517 0.000 1.234 357 H CB 1.615 31.194 29.762 -0.305 0.000 1.572 357 H HN 0.796 nan 8.280 nan 0.000 0.524 358 Y N 3.880 123.684 120.300 -0.826 0.000 2.338 358 Y HA 0.589 5.112 4.550 -0.044 0.000 0.333 358 Y C -1.503 174.157 175.900 -0.400 0.000 0.968 358 Y CA -0.409 57.394 58.100 -0.495 0.000 1.123 358 Y CB 1.321 39.816 38.460 0.060 0.000 1.165 358 Y HN 0.809 nan 8.280 nan 0.000 0.452 359 A N 6.133 128.507 122.820 -0.743 0.000 2.393 359 A HA 0.823 5.115 4.320 -0.047 0.000 0.306 359 A C -1.269 176.021 177.584 -0.490 0.000 1.050 359 A CA -0.427 51.319 52.037 -0.486 0.000 0.724 359 A CB 1.612 20.415 19.000 -0.328 0.000 1.248 359 A HN 0.864 nan 8.150 nan 0.000 0.424 360 Q N 0.773 120.400 119.800 -0.289 0.000 2.694 360 Q HA 0.706 5.018 4.340 -0.047 0.000 0.353 360 Q C -0.448 175.511 176.000 -0.069 0.000 0.704 360 Q CA -0.411 55.274 55.803 -0.196 0.000 0.917 360 Q CB 0.171 28.768 28.738 -0.233 0.000 1.208 360 Q HN 0.865 nan 8.270 nan 0.000 0.503 378 T N 2.019 116.522 114.554 -0.086 0.000 3.291 378 T HA 0.667 4.989 4.350 -0.047 0.000 0.344 378 T C -1.610 173.083 174.700 -0.013 0.000 1.293 378 T CA -0.224 61.834 62.100 -0.070 0.000 1.108 378 T CB 1.869 70.812 68.868 0.124 0.000 1.231 378 T HN 0.806 nan 8.240 nan 0.000 0.474 379 S N 2.488 118.140 115.700 -0.080 0.000 2.543 379 S HA 0.714 5.155 4.470 -0.047 0.000 0.271 379 S C -0.962 173.626 174.600 -0.020 0.000 1.148 379 S CA -1.054 57.137 58.200 -0.014 0.000 0.914 379 S CB 0.934 64.129 63.200 -0.009 0.000 1.096 379 S HN 0.617 nan 8.310 nan 0.000 0.471 380 L N 1.956 123.214 121.223 0.059 0.000 2.395 380 L HA 0.610 4.922 4.340 -0.047 0.000 0.269 380 L C 0.243 177.133 176.870 0.034 0.000 1.133 380 L CA -0.160 54.744 54.840 0.106 0.000 0.812 380 L CB 1.481 43.607 42.059 0.111 0.000 1.125 380 L HN 0.783 nan 8.230 nan 0.000 0.452 381 T N 0.913 115.494 114.554 0.044 0.000 2.900 381 T HA 0.744 5.066 4.350 -0.047 0.000 0.295 381 T C -0.344 174.363 174.700 0.011 0.000 1.044 381 T CA -0.544 61.552 62.100 -0.006 0.000 0.995 381 T CB 2.039 70.892 68.868 -0.025 0.000 1.072 381 T HN 0.835 nan 8.240 nan 0.000 0.473 382 G N 0.089 108.878 108.800 -0.018 0.000 2.673 382 G HA2 0.718 4.649 3.960 -0.047 0.000 0.292 382 G HA3 0.718 4.649 3.960 -0.047 0.000 0.292 382 G C -1.033 173.855 174.900 -0.021 0.000 1.450 382 G CA -0.286 44.824 45.100 0.017 0.000 0.837 382 G HN 0.956 nan 8.290 nan 0.000 0.505 383 G N -1.864 106.970 108.800 0.056 0.000 2.632 383 G HA2 0.701 4.633 3.960 -0.047 0.000 0.292 383 G HA3 0.701 4.633 3.960 -0.047 0.000 0.292 383 G C -1.915 173.078 174.900 0.155 0.000 1.465 383 G CA 0.005 45.130 45.100 0.042 0.000 0.824 383 G HN 1.740 nan 8.290 nan 0.000 0.509 384 V N 0.029 120.045 119.914 0.169 0.000 2.760 384 V HA 0.853 4.945 4.120 -0.047 0.000 0.309 384 V C -0.740 175.423 176.094 0.116 0.000 1.077 384 V CA -0.462 61.910 62.300 0.121 0.000 0.910 384 V CB 2.084 34.055 31.823 0.246 0.000 1.008 384 V HN 0.990 nan 8.190 nan 0.000 0.424 385 S N 5.762 121.470 115.700 0.013 0.000 2.482 385 S HA 0.682 5.124 4.470 -0.047 0.000 0.303 385 S C -1.579 172.969 174.600 -0.086 0.000 1.091 385 S CA -0.347 57.858 58.200 0.007 0.000 1.057 385 S CB 1.514 64.708 63.200 -0.011 0.000 1.031 385 S HN 0.831 nan 8.310 nan 0.000 0.485 386 Y N 2.095 122.216 120.300 -0.298 0.000 2.331 386 Y HA 0.599 5.119 4.550 -0.049 0.000 0.334 386 Y C -0.466 175.208 175.900 -0.377 0.000 0.960 386 Y CA -1.173 56.550 58.100 -0.628 0.000 1.130 386 Y CB 0.904 38.839 38.460 -0.875 0.000 1.164 386 Y HN 0.737 nan 8.280 nan 0.000 0.458 387 A N 7.661 129.846 122.820 -1.058 0.000 2.415 387 A HA 0.346 4.637 4.320 -0.047 0.000 0.309 387 A C 0.210 177.232 177.584 -0.936 0.000 1.356 387 A CA -0.416 51.186 52.037 -0.725 0.000 0.998 387 A CB -0.837 17.885 19.000 -0.463 0.000 1.145 387 A HN 0.879 nan 8.150 nan 0.000 0.545 388 I N 2.917 123.162 120.570 -0.541 0.000 3.496 388 I HA 0.199 4.340 4.170 -0.047 0.000 0.301 388 I C 1.255 177.263 176.117 -0.180 0.000 1.217 388 I CA 1.018 62.157 61.300 -0.269 0.000 1.258 388 I CB -1.363 36.622 38.000 -0.025 0.000 1.047 388 I HN 0.893 nan 8.210 nan 0.000 0.502 389 G N 1.948 110.596 108.800 -0.253 0.000 2.619 389 G HA2 -0.151 3.781 3.960 -0.047 0.000 0.686 389 G HA3 -0.151 3.781 3.960 -0.047 0.000 0.686 389 G C -0.302 174.515 174.900 -0.139 0.000 1.256 389 G CA -0.837 44.173 45.100 -0.151 0.000 0.826 389 G HN 0.481 nan 8.290 nan 0.000 0.619 390 K N 0.033 120.373 120.400 -0.101 0.000 2.397 390 K HA 0.362 4.654 4.320 -0.047 0.000 0.265 390 K C 1.042 177.588 176.600 -0.089 0.000 0.982 390 K CA 0.518 56.755 56.287 -0.084 0.000 0.931 390 K CB 0.190 32.665 32.500 -0.042 0.000 0.943 390 K HN 1.048 nan 8.250 nan 0.000 0.501 391 N N -0.491 118.151 118.700 -0.097 0.000 2.900 391 N HA -0.231 4.481 4.740 -0.047 0.000 0.240 391 N C -1.376 174.036 175.510 -0.163 0.000 0.953 391 N CA 1.568 54.531 53.050 -0.145 0.000 0.950 391 N CB -0.765 37.624 38.487 -0.163 0.000 1.102 391 N HN 0.740 nan 8.380 nan 0.000 0.593 392 D N -0.122 120.213 120.400 -0.108 0.000 2.863 392 D HA 0.587 5.199 4.640 -0.047 0.000 0.245 392 D C -1.211 175.083 176.300 -0.010 0.000 1.211 392 D CA -0.308 53.670 54.000 -0.036 0.000 0.888 392 D CB 2.394 43.217 40.800 0.038 0.000 1.483 392 D HN -0.079 nan 8.370 nan 0.000 0.533 393 V N 2.711 122.669 119.914 0.072 0.000 2.752 393 V HA 0.412 4.503 4.120 -0.047 0.000 0.302 393 V C -0.489 175.717 176.094 0.187 0.000 1.133 393 V CA -0.893 61.432 62.300 0.043 0.000 0.919 393 V CB 1.567 33.373 31.823 -0.027 0.000 1.026 393 V HN 0.498 nan 8.190 nan 0.000 0.429 394 I N 0.670 121.322 120.570 0.137 0.000 2.392 394 I HA 0.794 4.936 4.170 -0.047 0.000 0.295 394 I C -0.727 175.471 176.117 0.135 0.000 0.985 394 I CA -0.136 61.264 61.300 0.166 0.000 1.221 394 I CB 1.575 39.629 38.000 0.090 0.000 1.366 394 I HN 0.473 nan 8.210 nan 0.000 0.467 395 D N 5.083 125.584 120.400 0.169 0.000 2.780 395 D HA 0.463 5.075 4.640 -0.047 0.000 0.242 395 D C -1.916 174.536 176.300 0.252 0.000 1.135 395 D CA -0.322 53.779 54.000 0.169 0.000 0.859 395 D CB 2.512 43.385 40.800 0.122 0.000 1.530 395 D HN 0.447 nan 8.370 nan 0.000 0.493 396 F N 2.566 122.564 119.950 0.080 0.000 2.518 396 F HA 0.725 5.223 4.527 -0.048 0.000 0.323 396 F C -1.331 174.514 175.800 0.074 0.000 1.129 396 F CA -0.558 57.489 58.000 0.078 0.000 0.920 396 F CB 1.500 40.551 39.000 0.086 0.000 1.160 396 F HN 0.378 nan 8.300 nan 0.000 0.440 397 A N 6.418 128.856 122.820 -0.636 0.000 2.515 397 A HA 0.886 5.177 4.320 -0.047 0.000 0.296 397 A C -2.233 174.934 177.584 -0.695 0.000 1.094 397 A CA -0.818 50.904 52.037 -0.524 0.000 0.718 397 A CB 1.859 20.729 19.000 -0.217 0.000 1.307 397 A HN 1.049 nan 8.150 nan 0.000 0.408 398 L N 0.635 121.596 121.223 -0.437 0.000 2.513 398 L HA 0.734 5.046 4.340 -0.047 0.000 0.261 398 L C -0.946 175.821 176.870 -0.172 0.000 0.945 398 L CA -0.230 54.420 54.840 -0.316 0.000 0.848 398 L CB 2.169 44.044 42.059 -0.305 0.000 1.334 398 L HN 0.738 nan 8.230 nan 0.000 0.407 399 S N 3.117 118.730 115.700 -0.144 0.000 2.519 399 S HA 0.755 5.196 4.470 -0.047 0.000 0.309 399 S C -1.128 173.427 174.600 -0.075 0.000 1.100 399 S CA -0.460 57.670 58.200 -0.117 0.000 1.059 399 S CB 1.431 64.530 63.200 -0.169 0.000 1.008 399 S HN 0.398 nan 8.310 nan 0.000 0.478 400 V N 4.430 124.319 119.914 -0.041 0.000 2.384 400 V HA 0.716 4.807 4.120 -0.047 0.000 0.287 400 V C 0.604 176.696 176.094 -0.002 0.000 1.020 400 V CA -0.876 61.417 62.300 -0.013 0.000 0.850 400 V CB 0.903 32.730 31.823 0.008 0.000 0.987 400 V HN 1.027 nan 8.190 nan 0.000 0.436 401 A N 5.840 128.660 122.820 0.000 0.000 2.351 401 A HA 0.697 4.988 4.320 -0.047 0.000 0.257 401 A C -0.163 177.415 177.584 -0.010 0.000 1.087 401 A CA -0.387 51.654 52.037 0.005 0.000 0.798 401 A CB 0.345 19.365 19.000 0.033 0.000 1.033 401 A HN 0.679 nan 8.150 nan 0.000 0.488 402 L N 1.147 122.368 121.223 -0.005 0.000 2.421 402 L HA 0.319 4.631 4.340 -0.047 0.000 0.263 402 L C 0.990 177.815 176.870 -0.077 0.000 1.122 402 L CA -0.034 54.804 54.840 -0.003 0.000 0.804 402 L CB 0.512 42.604 42.059 0.055 0.000 1.150 402 L HN 0.794 nan 8.230 nan 0.000 0.457 403 R N 1.641 122.100 120.500 -0.069 0.000 2.442 403 R HA 0.194 4.505 4.340 -0.047 0.000 0.291 403 R C -0.481 175.757 176.300 -0.104 0.000 1.069 403 R CA -0.107 55.923 56.100 -0.115 0.000 1.022 403 R CB 0.631 30.894 30.300 -0.062 0.000 0.976 403 R HN 0.447 nan 8.270 nan 0.000 0.443 404 K N 1.408 121.708 120.400 -0.166 0.000 2.270 404 K HA 0.346 4.638 4.320 -0.047 0.000 0.255 404 K C -0.264 176.313 176.600 -0.039 0.000 0.936 404 K CA -0.466 55.770 56.287 -0.085 0.000 0.809 404 K CB 2.387 34.840 32.500 -0.078 0.000 1.131 404 K HN 0.423 nan 8.250 nan 0.000 0.427 420 V N 2.258 122.222 119.914 0.083 0.000 2.447 420 V HA 0.718 4.810 4.120 -0.047 0.000 0.292 420 V C -0.578 175.571 176.094 0.092 0.000 1.021 420 V CA -0.459 61.900 62.300 0.098 0.000 0.850 420 V CB 1.108 32.990 31.823 0.098 0.000 1.005 420 V HN 1.034 nan 8.190 nan 0.000 0.426 421 T N 1.052 115.662 114.554 0.093 0.000 2.881 421 T HA 0.814 5.135 4.350 -0.047 0.000 0.290 421 T C -0.883 173.878 174.700 0.101 0.000 1.000 421 T CA -0.672 61.465 62.100 0.062 0.000 0.978 421 T CB 1.705 70.591 68.868 0.030 0.000 0.997 421 T HN 1.029 nan 8.240 nan 0.000 0.443 422 H N 0.108 119.189 119.070 0.018 0.000 2.768 422 H HA 0.819 5.347 4.556 -0.046 0.000 0.371 422 H C -1.114 174.216 175.328 0.004 0.000 1.151 422 H CA -0.807 55.245 56.048 0.007 0.000 1.165 422 H CB 1.690 31.456 29.762 0.005 0.000 1.722 422 H HN 0.562 nan 8.280 nan 0.000 0.543 423 S N 1.630 117.384 115.700 0.090 0.000 2.638 423 S HA 0.507 4.949 4.470 -0.047 0.000 0.298 423 S C -0.923 173.784 174.600 0.178 0.000 1.111 423 S CA -0.815 57.408 58.200 0.039 0.000 1.027 423 S CB 1.591 64.806 63.200 0.026 0.000 1.064 423 S HN 0.767 nan 8.310 nan 0.000 0.525 424 Q N 0.817 120.680 119.800 0.104 0.000 2.327 424 Q HA 0.611 4.923 4.340 -0.047 0.000 0.265 424 Q C -2.367 173.650 176.000 0.027 0.000 0.993 424 Q CA -0.440 55.421 55.803 0.097 0.000 0.885 424 Q CB 1.491 30.333 28.738 0.172 0.000 1.379 424 Q HN 0.436 nan 8.270 nan 0.000 0.408 425 V N 4.375 124.288 119.914 -0.001 0.000 2.569 425 V HA 0.538 4.630 4.120 -0.047 0.000 0.301 425 V C -0.955 175.106 176.094 -0.055 0.000 1.044 425 V CA -0.784 61.502 62.300 -0.024 0.000 0.874 425 V CB 2.202 34.021 31.823 -0.006 0.000 1.002 425 V HN 0.851 nan 8.190 nan 0.000 0.424 426 N N 3.694 122.344 118.700 -0.084 0.000 2.621 426 N HA 0.599 5.311 4.740 -0.047 0.000 0.237 426 N C -0.276 175.156 175.510 -0.129 0.000 0.997 426 N CA -0.056 52.925 53.050 -0.115 0.000 0.918 426 N CB 2.178 40.577 38.487 -0.146 0.000 1.122 426 N HN 0.812 nan 8.380 nan 0.000 0.510 427 A N 2.051 124.809 122.820 -0.103 0.000 2.303 427 A HA 0.746 5.038 4.320 -0.047 0.000 0.317 427 A C -0.203 177.342 177.584 -0.066 0.000 1.149 427 A CA -0.394 51.586 52.037 -0.096 0.000 0.822 427 A CB 0.968 20.011 19.000 0.072 0.000 1.131 427 A HN 0.322 nan 8.150 nan 0.000 0.493 428 V N 2.418 122.281 119.914 -0.085 0.000 2.777 428 V HA 0.491 4.583 4.120 -0.047 0.000 0.306 428 V C -0.804 175.372 176.094 0.137 0.000 1.112 428 V CA -0.233 62.078 62.300 0.018 0.000 0.917 428 V CB 1.678 33.487 31.823 -0.024 0.000 1.018 428 V HN 0.875 nan 8.190 nan 0.000 0.426 429 I N 3.254 123.959 120.570 0.225 0.000 2.533 429 I HA 0.903 5.045 4.170 -0.047 0.000 0.290 429 I C -0.360 175.882 176.117 0.210 0.000 1.056 429 I CA -0.368 61.107 61.300 0.291 0.000 1.057 429 I CB 1.716 39.912 38.000 0.326 0.000 1.240 429 I HN 0.854 nan 8.210 nan 0.000 0.423 430 A N 6.595 129.538 122.820 0.205 0.000 2.475 430 A HA 0.564 4.856 4.320 -0.047 0.000 0.301 430 A C -2.189 175.549 177.584 0.258 0.000 1.059 430 A CA -0.459 51.699 52.037 0.201 0.000 0.710 430 A CB 1.381 20.480 19.000 0.165 0.000 1.288 430 A HN 0.763 nan 8.150 nan 0.000 0.408 431 Y N 1.415 121.769 120.300 0.090 0.000 2.341 431 Y HA 0.574 5.095 4.550 -0.048 0.000 0.338 431 Y C -0.499 175.453 175.900 0.086 0.000 0.965 431 Y CA -0.638 57.507 58.100 0.075 0.000 1.108 431 Y CB 1.335 39.837 38.460 0.071 0.000 1.180 431 Y HN 0.713 nan 8.280 nan 0.000 0.458 432 Q N 7.040 126.759 119.800 -0.135 0.000 2.305 432 Q HA 0.355 4.666 4.340 -0.047 0.000 0.271 432 Q C -1.713 174.106 176.000 -0.300 0.000 1.046 432 Q CA -1.219 54.471 55.803 -0.189 0.000 0.798 432 Q CB 2.993 31.721 28.738 -0.016 0.000 1.286 432 Q HN 0.634 nan 8.270 nan 0.000 0.435 433 K N 1.084 121.328 120.400 -0.261 0.000 2.378 433 K HA 0.710 5.001 4.320 -0.047 0.000 0.252 433 K C -0.897 175.622 176.600 -0.134 0.000 0.931 433 K CA -0.942 55.176 56.287 -0.282 0.000 0.794 433 K CB 2.431 34.670 32.500 -0.435 0.000 1.181 433 K HN 0.680 nan 8.250 nan 0.000 0.425 434 R N 0.917 121.265 120.500 -0.253 0.000 2.732 434 R HA 0.612 4.924 4.340 -0.047 0.000 0.278 434 R C -1.400 174.675 176.300 -0.375 0.000 0.976 434 R CA -0.623 55.312 56.100 -0.276 0.000 0.963 434 R CB 0.837 30.892 30.300 -0.408 0.000 1.150 434 R HN 0.415 nan 8.270 nan 0.000 0.478 435 F N 1.500 121.402 119.950 -0.081 0.000 2.493 435 F HA 0.526 5.025 4.527 -0.047 0.000 0.329 435 F C 0.110 175.970 175.800 0.100 0.000 1.126 435 F CA -0.164 57.871 58.000 0.058 0.000 0.937 435 F CB 1.714 40.783 39.000 0.114 0.000 1.146 435 F HN 0.929 nan 8.300 nan 0.000 0.442 436 H N 0.000 119.121 119.070 0.085 0.000 2.539 436 H HA 0.000 4.528 4.556 -0.047 0.000 0.296 436 H CA 0.000 56.063 56.048 0.026 0.000 1.023 436 H CB 0.000 29.736 29.762 -0.043 0.000 1.292 436 H HN 0.000 nan 8.280 nan 0.000 0.496