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 2x5k_1_P DATA FIRST_RESID 0 DATA SEQUENCE TVRVAINGFG RIGRNVVRAL YERAEITVVA INELAXDAAG MAHLLKYDTS DATA SEQUENCE HGRFAWEVRQ ERDQLFVGDD AIRVLHERSL QSLPWRELGV DVVLDCTGVY DATA SEQUENCE GSREHGEAHI AAGAKKVLFS HPSNLDATVV YGVNQDQLRA EHRIVSNASA DATA SEQUENCE TTNSIIPVIK LLDDAYGIES GTVTTIHSAM HDQQVIDAYX HPDLRRTRAA DATA SEQUENCE SQSIIPVDTK LAAGITRFFP QFNDRFEAIA VRVPTINVTA IDLSVTVKKP DATA SEQUENCE VKANEVNLLL QKAAQGAFHG IVDYTELPLV SVDFNHDPHS AIVDGTQTRV DATA SEQUENCE SGAHLIKTLV WCDNEWGFAN RMLDTTLAMA TVAFR 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 0 T HA 0.000 nan 4.350 nan 0.000 0.228 0 T C 0.000 174.670 174.700 -0.051 0.000 1.109 0 T CA 0.000 62.065 62.100 -0.058 0.000 1.349 0 T CB 0.000 68.829 68.868 -0.064 0.000 0.612 1 V N 1.964 121.841 119.914 -0.061 0.000 2.479 1 V HA 0.299 4.425 4.120 0.011 0.000 0.281 1 V C 0.766 176.808 176.094 -0.087 0.000 1.031 1 V CA -0.241 62.023 62.300 -0.060 0.000 1.038 1 V CB -0.020 31.759 31.823 -0.072 0.000 0.981 1 V HN 0.706 nan 8.190 nan 0.000 0.478 2 R N 3.972 124.421 120.500 -0.085 0.000 2.216 2 R HA 0.535 4.882 4.340 0.011 0.000 0.332 2 R C -0.367 175.834 176.300 -0.165 0.000 1.056 2 R CA -0.310 55.724 56.100 -0.110 0.000 0.901 2 R CB 1.252 31.500 30.300 -0.087 0.000 1.039 2 R HN 0.691 nan 8.270 nan 0.000 0.456 3 V N -0.496 119.304 119.914 -0.190 0.000 2.864 3 V HA 0.955 5.082 4.120 0.011 0.000 0.314 3 V C -0.505 175.410 176.094 -0.298 0.000 1.073 3 V CA -0.972 61.174 62.300 -0.258 0.000 0.956 3 V CB 1.981 33.665 31.823 -0.231 0.000 1.023 3 V HN 0.783 nan 8.190 nan 0.000 0.435 4 A N 4.342 126.896 122.820 -0.444 0.000 2.365 4 A HA 0.886 5.213 4.320 0.011 0.000 0.318 4 A C -0.858 176.518 177.584 -0.346 0.000 1.091 4 A CA -0.744 51.011 52.037 -0.470 0.000 0.763 4 A CB 1.353 19.743 19.000 -1.016 0.000 1.248 4 A HN 0.817 nan 8.150 nan 0.000 0.442 5 I N 2.294 122.770 120.570 -0.156 0.000 2.312 5 I HA 0.245 4.421 4.170 0.011 0.000 0.290 5 I C -0.087 176.083 176.117 0.088 0.000 1.008 5 I CA -0.714 60.562 61.300 -0.040 0.000 1.226 5 I CB 0.765 38.795 38.000 0.050 0.000 1.371 5 I HN 0.678 nan 8.210 nan 0.000 0.468 6 N N 4.869 123.649 118.700 0.134 0.000 2.439 6 N HA 0.602 5.349 4.740 0.011 0.000 0.249 6 N C -0.113 175.555 175.510 0.263 0.000 1.003 6 N CA 0.336 53.550 53.050 0.273 0.000 0.942 6 N CB 0.943 39.669 38.487 0.398 0.000 1.115 6 N HN 0.896 nan 8.380 nan 0.000 0.505 7 G N 2.465 111.423 108.800 0.263 0.000 3.233 7 G HA2 -0.104 3.862 3.960 0.011 0.000 0.686 7 G HA3 -0.104 3.862 3.960 0.011 0.000 0.686 7 G C -0.996 174.103 174.900 0.332 0.000 1.153 7 G CA -0.793 44.470 45.100 0.271 0.000 0.853 7 G HN 0.443 nan 8.290 nan 0.000 0.582 8 F N 3.268 123.278 119.950 0.099 0.000 2.841 8 F HA 0.529 5.063 4.527 0.012 0.000 0.358 8 F C 1.232 177.073 175.800 0.068 0.000 1.261 8 F CA -0.031 58.014 58.000 0.075 0.000 1.233 8 F CB 0.285 39.330 39.000 0.075 0.000 1.008 8 F HN 0.817 nan 8.300 nan 0.000 0.507 9 G N 0.653 109.494 108.800 0.068 0.000 2.525 9 G HA2 0.101 4.067 3.960 0.011 0.000 0.276 9 G HA3 0.101 4.067 3.960 0.011 0.000 0.276 9 G C 1.121 175.949 174.900 -0.119 0.000 1.388 9 G CA -0.489 44.600 45.100 -0.019 0.000 1.050 9 G HN 0.323 nan 8.290 nan 0.000 0.520 10 R N -1.096 119.347 120.500 -0.096 0.000 2.091 10 R HA -0.090 4.257 4.340 0.011 0.000 0.238 10 R C 2.487 178.746 176.300 -0.068 0.000 1.136 10 R CA 1.312 57.343 56.100 -0.116 0.000 0.959 10 R CB -0.385 29.829 30.300 -0.144 0.000 0.856 10 R HN 0.484 nan 8.270 nan 0.000 0.437 11 I N -0.104 120.466 120.570 0.000 0.000 2.286 11 I HA -0.137 4.040 4.170 0.011 0.000 0.245 11 I C 2.596 178.725 176.117 0.019 0.000 1.104 11 I CA 1.346 62.684 61.300 0.063 0.000 1.397 11 I CB -0.659 37.438 38.000 0.161 0.000 1.072 11 I HN 0.292 nan 8.210 nan 0.000 0.417 12 G N 0.590 109.407 108.800 0.027 0.000 2.418 12 G HA2 -0.226 3.740 3.960 0.011 0.000 0.217 12 G HA3 -0.226 3.740 3.960 0.011 0.000 0.217 12 G C 1.831 176.708 174.900 -0.039 0.000 1.158 12 G CA 0.435 45.585 45.100 0.084 0.000 0.771 12 G HN 0.258 nan 8.290 nan 0.000 0.545 13 R N 0.041 120.291 120.500 -0.417 0.000 2.081 13 R HA -0.039 4.307 4.340 0.011 0.000 0.235 13 R C 2.390 178.544 176.300 -0.243 0.000 1.131 13 R CA 1.245 56.978 56.100 -0.612 0.000 0.960 13 R CB -0.175 29.680 30.300 -0.742 0.000 0.856 13 R HN 0.255 nan 8.270 nan 0.000 0.436 14 N N 0.046 118.662 118.700 -0.139 0.000 2.244 14 N HA -0.101 4.646 4.740 0.011 0.000 0.183 14 N C 1.775 177.183 175.510 -0.169 0.000 1.016 14 N CA 0.813 53.828 53.050 -0.059 0.000 0.866 14 N CB -0.098 38.394 38.487 0.007 0.000 0.980 14 N HN 0.016 nan 8.380 nan 0.000 0.430 15 V N 0.810 120.631 119.914 -0.155 0.000 2.295 15 V HA -0.169 3.958 4.120 0.011 0.000 0.246 15 V C 2.414 178.420 176.094 -0.146 0.000 1.049 15 V CA 1.162 63.345 62.300 -0.195 0.000 1.024 15 V CB -0.441 31.304 31.823 -0.130 0.000 0.648 15 V HN 0.050 nan 8.190 nan 0.000 0.447 16 V N -0.150 119.742 119.914 -0.037 0.000 2.343 16 V HA -0.261 3.866 4.120 0.011 0.000 0.247 16 V C 2.568 178.672 176.094 0.017 0.000 1.051 16 V CA 2.075 64.402 62.300 0.045 0.000 1.036 16 V CB -0.796 31.133 31.823 0.176 0.000 0.654 16 V HN 0.479 nan 8.190 nan 0.000 0.451 17 R N 0.074 120.487 120.500 -0.145 0.000 2.092 17 R HA -0.087 4.259 4.340 0.011 0.000 0.231 17 R C 2.421 178.824 176.300 0.171 0.000 1.119 17 R CA 1.431 57.444 56.100 -0.145 0.000 0.970 17 R CB -0.550 29.670 30.300 -0.133 0.000 0.864 17 R HN 0.537 nan 8.270 nan 0.000 0.440 18 A N 1.326 124.096 122.820 -0.083 0.000 1.930 18 A HA -0.133 4.193 4.320 0.011 0.000 0.217 18 A C 2.082 179.537 177.584 -0.215 0.000 1.175 18 A CA 0.819 52.646 52.037 -0.350 0.000 0.627 18 A CB -0.432 18.006 19.000 -0.937 0.000 0.815 18 A HN 0.229 nan 8.150 nan 0.000 0.443 19 L N -1.215 119.874 121.223 -0.223 0.000 2.021 19 L HA -0.237 4.109 4.340 0.011 0.000 0.215 19 L C 2.277 178.918 176.870 -0.381 0.000 1.074 19 L CA 2.223 56.880 54.840 -0.306 0.000 0.760 19 L CB -0.821 41.028 42.059 -0.349 0.000 0.889 19 L HN 0.497 nan 8.230 nan 0.000 0.433 20 Y N -0.105 120.051 120.300 -0.240 0.000 2.206 20 Y HA -0.049 4.507 4.550 0.009 0.000 0.292 20 Y C 2.253 177.972 175.900 -0.301 0.000 1.123 20 Y CA 1.220 59.020 58.100 -0.501 0.000 1.142 20 Y CB -0.323 37.458 38.460 -1.130 0.000 1.006 20 Y HN 0.256 nan 8.280 nan 0.000 0.518 21 E N 0.319 120.597 120.200 0.129 0.000 2.482 21 E HA -0.102 4.255 4.350 0.011 0.000 0.200 21 E C 0.958 177.708 176.600 0.249 0.000 1.147 21 E CA 0.593 57.214 56.400 0.368 0.000 0.912 21 E CB 0.017 30.068 29.700 0.586 0.000 0.938 21 E HN 0.232 nan 8.360 nan 0.000 0.519 22 R N -2.209 118.139 120.500 -0.252 0.000 1.824 22 R HA -0.092 4.254 4.340 0.011 0.000 0.369 22 R C 1.090 177.299 176.300 -0.152 0.000 0.207 22 R CA 0.988 56.916 56.100 -0.286 0.000 1.427 22 R CB -1.723 28.320 30.300 -0.429 0.000 1.829 22 R HN 0.110 nan 8.270 nan 0.000 0.191 23 A N 0.687 123.445 122.820 -0.104 0.000 2.070 23 A HA -0.017 4.310 4.320 0.011 0.000 0.220 23 A C 1.481 179.019 177.584 -0.077 0.000 1.159 23 A CA 1.638 53.635 52.037 -0.066 0.000 0.656 23 A CB -0.262 18.713 19.000 -0.042 0.000 0.800 23 A HN 0.602 nan 8.150 nan 0.000 0.453 24 E N -1.827 118.313 120.200 -0.101 0.000 2.541 24 E HA 0.379 4.735 4.350 0.011 0.000 0.219 24 E C -0.596 175.939 176.600 -0.108 0.000 0.922 24 E CA -0.082 56.261 56.400 -0.096 0.000 1.095 24 E CB 0.835 30.479 29.700 -0.095 0.000 1.112 24 E HN 0.510 nan 8.360 nan 0.000 0.516 25 I N 0.953 121.440 120.570 -0.137 0.000 2.533 25 I HA 0.249 4.425 4.170 0.011 0.000 0.290 25 I C -0.826 175.193 176.117 -0.163 0.000 1.056 25 I CA -0.544 60.666 61.300 -0.151 0.000 1.057 25 I CB 2.514 40.405 38.000 -0.180 0.000 1.240 25 I HN -0.189 nan 8.210 nan 0.000 0.423 26 T N 5.204 119.680 114.554 -0.132 0.000 2.792 26 T HA 0.369 4.726 4.350 0.011 0.000 0.280 26 T C -0.266 174.366 174.700 -0.113 0.000 0.990 26 T CA -0.447 61.586 62.100 -0.111 0.000 0.960 26 T CB 1.755 70.579 68.868 -0.072 0.000 0.939 26 T HN 0.141 nan 8.240 nan 0.000 0.439 27 V N 4.997 124.853 119.914 -0.098 0.000 2.389 27 V HA 0.114 4.240 4.120 0.011 0.000 0.264 27 V C 1.409 177.459 176.094 -0.074 0.000 1.049 27 V CA -0.115 62.130 62.300 -0.092 0.000 0.932 27 V CB 0.754 32.542 31.823 -0.059 0.000 1.011 27 V HN 0.893 nan 8.190 nan 0.000 0.475 28 V N 2.180 122.037 119.914 -0.095 0.000 3.590 28 V HA 0.735 4.862 4.120 0.011 0.000 0.265 28 V C 0.641 176.698 176.094 -0.061 0.000 1.239 28 V CA 0.755 63.014 62.300 -0.068 0.000 1.117 28 V CB -0.047 31.740 31.823 -0.060 0.000 0.818 28 V HN 0.876 nan 8.190 nan 0.000 0.451 29 A N -0.144 122.631 122.820 -0.076 0.000 2.605 29 A HA 0.833 5.159 4.320 0.011 0.000 0.294 29 A C -1.384 176.163 177.584 -0.062 0.000 1.062 29 A CA -0.537 51.479 52.037 -0.035 0.000 0.682 29 A CB 1.447 20.518 19.000 0.119 0.000 1.278 29 A HN 0.276 nan 8.150 nan 0.000 0.410 30 I N 1.377 121.889 120.570 -0.097 0.000 2.534 30 I HA 0.350 4.527 4.170 0.011 0.000 0.288 30 I C -0.722 175.339 176.117 -0.093 0.000 1.077 30 I CA -0.609 60.603 61.300 -0.146 0.000 1.051 30 I CB 2.443 40.168 38.000 -0.458 0.000 1.234 30 I HN 0.704 nan 8.210 nan 0.000 0.425 31 N N 4.510 123.233 118.700 0.039 0.000 2.372 31 N HA 0.608 5.354 4.740 0.011 0.000 0.291 31 N C -1.220 174.347 175.510 0.096 0.000 1.024 31 N CA -0.167 52.909 53.050 0.043 0.000 0.873 31 N CB 1.497 40.059 38.487 0.126 0.000 1.206 31 N HN 0.604 nan 8.380 nan 0.000 0.486 32 E N 2.491 122.754 120.200 0.105 0.000 2.388 32 E HA 0.262 4.618 4.350 0.011 0.000 0.282 32 E C -1.795 174.964 176.600 0.266 0.000 1.026 32 E CA -0.466 56.054 56.400 0.200 0.000 0.820 32 E CB 0.691 30.537 29.700 0.243 0.000 1.226 32 E HN 0.489 nan 8.360 nan 0.000 0.432 33 L N 3.204 124.553 121.223 0.209 0.000 2.375 33 L HA 0.761 5.108 4.340 0.011 0.000 0.276 33 L C -0.040 176.907 176.870 0.129 0.000 1.162 33 L CA -0.025 54.917 54.840 0.171 0.000 0.991 33 L CB -0.511 41.613 42.059 0.109 0.000 1.315 33 L HN 0.651 nan 8.230 nan 0.000 0.431 37 A N 2.858 125.764 122.820 0.144 0.000 1.940 37 A HA 0.039 4.365 4.320 0.011 0.000 0.219 37 A C 2.084 179.768 177.584 0.166 0.000 1.176 37 A CA 2.393 54.552 52.037 0.204 0.000 0.631 37 A CB -0.412 18.711 19.000 0.205 0.000 0.814 37 A HN 0.667 nan 8.150 nan 0.000 0.446 38 A N -0.532 122.370 122.820 0.137 0.000 1.933 38 A HA 0.134 4.461 4.320 0.011 0.000 0.218 38 A C 2.388 180.084 177.584 0.187 0.000 1.175 38 A CA 1.872 53.996 52.037 0.146 0.000 0.628 38 A CB -1.296 17.765 19.000 0.102 0.000 0.814 38 A HN 0.711 nan 8.150 nan 0.000 0.444 39 G N -0.626 108.273 108.800 0.165 0.000 2.402 39 G HA2 -0.199 3.767 3.960 0.011 0.000 0.216 39 G HA3 -0.199 3.767 3.960 0.011 0.000 0.216 39 G C 1.633 176.697 174.900 0.274 0.000 1.162 39 G CA 1.127 46.348 45.100 0.202 0.000 0.777 39 G HN 0.463 nan 8.290 nan 0.000 0.539 40 M N 0.938 120.710 119.600 0.286 0.000 2.082 40 M HA -0.088 4.398 4.480 0.011 0.000 0.258 40 M C 3.040 179.584 176.300 0.408 0.000 1.069 40 M CA 1.645 57.193 55.300 0.412 0.000 1.102 40 M CB -0.301 32.523 32.600 0.373 0.000 1.336 40 M HN 0.310 nan 8.290 nan 0.000 0.404 41 A N -0.892 122.114 122.820 0.310 0.000 1.933 41 A HA -0.231 4.096 4.320 0.011 0.000 0.218 41 A C 1.816 179.575 177.584 0.292 0.000 1.175 41 A CA 2.132 54.338 52.037 0.282 0.000 0.628 41 A CB -1.027 18.116 19.000 0.237 0.000 0.814 41 A HN 0.580 nan 8.150 nan 0.000 0.444 42 H N -0.006 119.201 119.070 0.230 0.000 2.293 42 H HA 0.019 4.581 4.556 0.010 0.000 0.300 42 H C 1.723 177.228 175.328 0.295 0.000 1.082 42 H CA 1.994 58.209 56.048 0.278 0.000 1.308 42 H CB -0.226 29.662 29.762 0.211 0.000 1.375 42 H HN 0.340 nan 8.280 nan 0.000 0.495 43 L N -0.261 121.083 121.223 0.202 0.000 2.201 43 L HA -0.097 4.249 4.340 0.011 0.000 0.212 43 L C 2.317 179.187 176.870 0.001 0.000 1.105 43 L CA 0.619 55.509 54.840 0.085 0.000 0.775 43 L CB -0.337 41.772 42.059 0.083 0.000 0.913 43 L HN 0.322 nan 8.230 nan 0.000 0.440 44 L N 0.431 121.676 121.223 0.038 0.000 2.093 44 L HA -0.180 4.166 4.340 0.011 0.000 0.208 44 L C 2.472 179.328 176.870 -0.023 0.000 1.085 44 L CA 1.780 56.600 54.840 -0.033 0.000 0.755 44 L CB -0.444 41.706 42.059 0.151 0.000 0.904 44 L HN 0.029 nan 8.230 nan 0.000 0.435 45 K N -0.762 119.638 120.400 -0.000 0.000 2.031 45 K HA -0.065 4.261 4.320 0.011 0.000 0.205 45 K C -0.343 176.042 176.600 -0.359 0.000 1.049 45 K CA 1.277 57.471 56.287 -0.155 0.000 0.939 45 K CB -0.267 32.067 32.500 -0.277 0.000 0.717 45 K HN 0.365 nan 8.250 nan 0.000 0.438 46 Y N -0.025 120.212 120.300 -0.105 0.000 2.352 46 Y HA 0.422 4.979 4.550 0.011 0.000 0.339 46 Y C -0.898 174.969 175.900 -0.055 0.000 0.992 46 Y CA -1.216 56.823 58.100 -0.102 0.000 1.100 46 Y CB 1.837 40.166 38.460 -0.220 0.000 1.192 46 Y HN 0.001 nan 8.280 nan 0.000 0.458 47 D N -0.213 120.267 120.400 0.134 0.000 2.837 47 D HA 0.297 4.944 4.640 0.011 0.000 0.220 47 D C 0.014 176.361 176.300 0.078 0.000 1.236 47 D CA -0.370 53.691 54.000 0.101 0.000 0.838 47 D CB 1.881 42.742 40.800 0.102 0.000 1.647 47 D HN 0.483 nan 8.370 nan 0.000 0.486 48 T N 0.384 114.988 114.554 0.084 0.000 2.904 48 T HA -0.029 4.327 4.350 0.011 0.000 0.267 48 T C 1.482 176.165 174.700 -0.029 0.000 1.059 48 T CA 0.988 63.114 62.100 0.042 0.000 1.137 48 T CB 0.020 68.924 68.868 0.059 0.000 0.879 48 T HN 0.273 nan 8.240 nan 0.000 0.467 49 S N -0.017 115.639 115.700 -0.074 0.000 2.441 49 S HA 0.034 4.511 4.470 0.011 0.000 0.224 49 S C 1.447 175.753 174.600 -0.490 0.000 1.043 49 S CA 0.248 58.281 58.200 -0.279 0.000 0.948 49 S CB -0.026 62.940 63.200 -0.389 0.000 0.810 49 S HN 0.551 nan 8.310 nan 0.000 0.504 50 H N 0.894 119.961 119.070 -0.005 0.000 2.586 50 H HA 0.373 4.936 4.556 0.011 0.000 0.273 50 H C 1.431 176.640 175.328 -0.199 0.000 0.997 50 H CA 0.501 56.459 56.048 -0.151 0.000 1.177 50 H CB -0.174 29.539 29.762 -0.081 0.000 1.471 50 H HN 0.440 nan 8.280 nan 0.000 0.538 51 G N 1.805 110.574 108.800 -0.051 0.000 2.752 51 G HA2 -0.302 3.665 3.960 0.011 0.000 0.234 51 G HA3 -0.302 3.665 3.960 0.011 0.000 0.234 51 G C -0.284 174.623 174.900 0.012 0.000 1.367 51 G CA -0.686 44.396 45.100 -0.030 0.000 0.879 51 G HN 0.384 nan 8.290 nan 0.000 0.563 52 R N -0.748 119.752 120.500 -0.000 0.000 2.489 52 R HA 0.266 4.612 4.340 0.011 0.000 0.287 52 R C 0.379 176.713 176.300 0.058 0.000 1.053 52 R CA -0.332 55.744 56.100 -0.041 0.000 1.036 52 R CB 0.247 30.502 30.300 -0.075 0.000 0.966 52 R HN 0.406 nan 8.270 nan 0.000 0.432 53 F N 2.218 122.107 119.950 -0.102 0.000 2.538 53 F HA 0.069 4.602 4.527 0.010 0.000 0.371 53 F C 0.996 176.825 175.800 0.048 0.000 1.087 53 F CA -0.539 57.471 58.000 0.018 0.000 1.250 53 F CB 0.719 39.735 39.000 0.027 0.000 1.110 53 F HN 0.647 nan 8.300 nan 0.000 0.570 54 A N 6.813 129.567 122.820 -0.109 0.000 2.066 54 A HA -0.065 4.262 4.320 0.011 0.000 0.218 54 A C 0.985 178.290 177.584 -0.464 0.000 1.157 54 A CA 0.134 52.021 52.037 -0.250 0.000 0.670 54 A CB -0.556 18.320 19.000 -0.207 0.000 0.804 54 A HN 0.743 nan 8.150 nan 0.000 0.453 55 W N 0.857 121.565 121.300 -0.986 0.000 2.184 55 W HA 0.201 4.866 4.660 0.007 0.000 0.338 55 W C 0.508 176.763 176.519 -0.441 0.000 1.257 55 W CA -0.441 56.474 57.345 -0.716 0.000 1.243 55 W CB 0.347 29.251 29.460 -0.927 0.000 1.122 55 W HN 0.289 nan 8.180 nan 0.000 0.585 56 E N 1.349 121.504 120.200 -0.075 0.000 2.366 56 E HA 0.161 4.517 4.350 0.011 0.000 0.266 56 E C -0.991 175.652 176.600 0.072 0.000 1.015 56 E CA -0.014 56.375 56.400 -0.019 0.000 0.906 56 E CB 0.861 30.548 29.700 -0.022 0.000 0.979 56 E HN 0.047 nan 8.360 nan 0.000 0.443 57 V N 5.935 125.908 119.914 0.099 0.000 2.417 57 V HA 0.450 4.577 4.120 0.011 0.000 0.291 57 V C 0.074 176.268 176.094 0.166 0.000 1.024 57 V CA -0.500 61.901 62.300 0.167 0.000 0.861 57 V CB 1.570 33.517 31.823 0.206 0.000 0.985 57 V HN 0.706 nan 8.190 nan 0.000 0.436 58 R N 2.806 123.440 120.500 0.224 0.000 2.905 58 R HA 0.730 5.077 4.340 0.011 0.000 0.260 58 R C -1.249 175.248 176.300 0.328 0.000 1.086 58 R CA -0.904 55.337 56.100 0.234 0.000 0.978 58 R CB 1.889 32.288 30.300 0.165 0.000 1.215 58 R HN 0.538 nan 8.270 nan 0.000 0.480 59 Q N 1.505 121.482 119.800 0.295 0.000 2.281 59 Q HA 0.276 4.622 4.340 0.011 0.000 0.263 59 Q C -1.755 174.393 176.000 0.247 0.000 0.989 59 Q CA -0.178 55.779 55.803 0.255 0.000 0.852 59 Q CB 2.326 31.173 28.738 0.181 0.000 1.337 59 Q HN 0.679 nan 8.270 nan 0.000 0.418 60 E N 3.197 123.557 120.200 0.267 0.000 2.321 60 E HA 0.414 4.770 4.350 0.011 0.000 0.281 60 E C -0.263 176.434 176.600 0.162 0.000 0.910 60 E CA -0.559 55.977 56.400 0.228 0.000 0.770 60 E CB 1.454 31.334 29.700 0.300 0.000 1.225 60 E HN 0.638 nan 8.360 nan 0.000 0.417 61 R N 1.089 121.657 120.500 0.114 0.000 3.982 61 R HA -0.199 4.148 4.340 0.011 0.000 0.360 61 R C 0.369 176.709 176.300 0.066 0.000 0.241 61 R CA 2.025 58.175 56.100 0.083 0.000 1.177 61 R CB -1.368 28.983 30.300 0.084 0.000 1.024 61 R HN 0.863 nan 8.270 nan 0.000 0.550 62 D N 2.288 122.708 120.400 0.033 0.000 2.615 62 D HA 0.096 4.743 4.640 0.011 0.000 0.236 62 D C -0.269 175.980 176.300 -0.084 0.000 1.233 62 D CA 0.043 54.040 54.000 -0.005 0.000 0.829 62 D CB 0.312 41.107 40.800 -0.009 0.000 1.024 62 D HN 0.177 nan 8.370 nan 0.000 0.490 63 Q N 0.499 120.226 119.800 -0.123 0.000 2.365 63 Q HA 0.475 4.822 4.340 0.011 0.000 0.269 63 Q C -1.076 174.702 176.000 -0.370 0.000 1.061 63 Q CA -1.001 54.590 55.803 -0.353 0.000 0.816 63 Q CB 3.022 31.392 28.738 -0.614 0.000 1.325 63 Q HN 0.208 nan 8.270 nan 0.000 0.446 64 L N 2.220 123.188 121.223 -0.425 0.000 2.333 64 L HA 0.570 4.916 4.340 0.011 0.000 0.280 64 L C -1.640 175.034 176.870 -0.328 0.000 1.004 64 L CA -0.228 54.473 54.840 -0.232 0.000 0.820 64 L CB 0.749 42.721 42.059 -0.145 0.000 1.247 64 L HN 0.411 nan 8.230 nan 0.000 0.416 65 F N 4.525 124.504 119.950 0.048 0.000 2.436 65 F HA 0.611 5.143 4.527 0.008 0.000 0.340 65 F C -0.101 175.726 175.800 0.046 0.000 1.113 65 F CA -0.812 57.217 58.000 0.047 0.000 1.022 65 F CB 1.926 40.954 39.000 0.048 0.000 1.128 65 F HN 0.063 nan 8.300 nan 0.000 0.466 66 V N 3.541 123.557 119.914 0.170 0.000 2.350 66 V HA 0.637 4.764 4.120 0.011 0.000 0.285 66 V C 0.594 176.738 176.094 0.083 0.000 1.014 66 V CA -0.144 62.176 62.300 0.032 0.000 0.831 66 V CB 0.544 32.204 31.823 -0.272 0.000 1.000 66 V HN 1.100 nan 8.190 nan 0.000 0.433 67 G N 5.106 114.008 108.800 0.171 0.000 2.622 67 G HA2 -0.285 3.681 3.960 0.011 0.000 0.307 67 G HA3 -0.285 3.681 3.960 0.011 0.000 0.307 67 G C 0.422 175.422 174.900 0.167 0.000 1.226 67 G CA 0.676 45.895 45.100 0.198 0.000 0.997 67 G HN 0.625 nan 8.290 nan 0.000 0.551 68 D N 2.003 122.509 120.400 0.176 0.000 2.349 68 D HA 0.180 4.827 4.640 0.011 0.000 0.214 68 D C 0.111 176.555 176.300 0.240 0.000 1.063 68 D CA 0.234 54.334 54.000 0.167 0.000 0.847 68 D CB 0.001 40.871 40.800 0.117 0.000 0.933 68 D HN 0.354 nan 8.370 nan 0.000 0.513 69 D N 1.162 121.712 120.400 0.249 0.000 2.389 69 D HA 0.292 4.939 4.640 0.011 0.000 0.247 69 D C 0.181 176.622 176.300 0.235 0.000 1.128 69 D CA 0.129 54.266 54.000 0.228 0.000 0.884 69 D CB 1.323 42.267 40.800 0.240 0.000 1.194 69 D HN -0.046 nan 8.370 nan 0.000 0.441 70 A N 3.219 126.119 122.820 0.133 0.000 2.260 70 A HA 0.565 4.892 4.320 0.011 0.000 0.314 70 A C -0.076 177.404 177.584 -0.174 0.000 1.257 70 A CA -0.605 51.332 52.037 -0.166 0.000 0.871 70 A CB 0.288 19.267 19.000 -0.036 0.000 1.166 70 A HN 0.551 nan 8.150 nan 0.000 0.522 71 I N 2.574 122.983 120.570 -0.268 0.000 2.406 71 I HA 0.343 4.520 4.170 0.011 0.000 0.290 71 I C 0.632 176.622 176.117 -0.211 0.000 0.999 71 I CA -0.600 60.594 61.300 -0.177 0.000 1.124 71 I CB 1.599 39.517 38.000 -0.137 0.000 1.289 71 I HN 0.710 nan 8.210 nan 0.000 0.441 72 R N 4.603 125.016 120.500 -0.146 0.000 2.570 72 R HA 0.320 4.666 4.340 0.011 0.000 0.277 72 R C -1.069 175.135 176.300 -0.161 0.000 1.039 72 R CA -0.078 55.941 56.100 -0.135 0.000 1.065 72 R CB 0.845 31.103 30.300 -0.071 0.000 0.964 72 R HN 0.404 nan 8.270 nan 0.000 0.428 73 V N 6.748 126.549 119.914 -0.190 0.000 2.398 73 V HA 0.385 4.511 4.120 0.011 0.000 0.286 73 V C 0.019 175.889 176.094 -0.372 0.000 1.026 73 V CA -0.590 61.549 62.300 -0.268 0.000 0.868 73 V CB 1.602 33.285 31.823 -0.234 0.000 0.982 73 V HN 0.615 nan 8.190 nan 0.000 0.443 74 L N 4.661 125.629 121.223 -0.425 0.000 2.341 74 L HA 0.662 5.009 4.340 0.011 0.000 0.267 74 L C -0.444 176.095 176.870 -0.551 0.000 1.009 74 L CA -0.707 53.893 54.840 -0.401 0.000 0.819 74 L CB 2.015 43.965 42.059 -0.181 0.000 1.323 74 L HN 0.608 nan 8.230 nan 0.000 0.425 75 H N 1.240 120.302 119.070 -0.015 0.000 2.379 75 H HA 0.298 4.860 4.556 0.011 0.000 0.229 75 H C -1.046 174.277 175.328 -0.009 0.000 1.423 75 H CA -0.433 55.616 56.048 0.003 0.000 1.375 75 H CB 0.664 30.433 29.762 0.011 0.000 1.592 75 H HN 0.470 nan 8.280 nan 0.000 0.507 76 E N 1.315 121.537 120.200 0.036 0.000 2.134 76 E HA 0.176 4.532 4.350 0.011 0.000 0.278 76 E C 0.977 177.590 176.600 0.021 0.000 0.959 76 E CA -0.492 55.904 56.400 -0.008 0.000 0.783 76 E CB 2.539 32.174 29.700 -0.108 0.000 1.095 76 E HN 0.396 nan 8.360 nan 0.000 0.399 77 R N 1.436 121.956 120.500 0.033 0.000 2.092 77 R HA -0.005 4.341 4.340 0.011 0.000 0.231 77 R C 0.310 176.644 176.300 0.057 0.000 1.119 77 R CA 0.905 57.039 56.100 0.057 0.000 0.970 77 R CB 0.360 30.690 30.300 0.049 0.000 0.864 77 R HN 0.214 nan 8.270 nan 0.000 0.440 78 S N 0.138 115.835 115.700 -0.005 0.000 2.475 78 S HA 0.225 4.701 4.470 0.011 0.000 0.298 78 S C 1.006 175.521 174.600 -0.141 0.000 1.119 78 S CA -0.655 57.526 58.200 -0.032 0.000 1.085 78 S CB 1.725 64.903 63.200 -0.036 0.000 1.028 78 S HN 0.163 nan 8.310 nan 0.000 0.489 79 L N 2.167 123.254 121.223 -0.228 0.000 2.079 79 L HA -0.218 4.128 4.340 0.011 0.000 0.210 79 L C 2.191 178.878 176.870 -0.304 0.000 1.081 79 L CA 1.260 55.868 54.840 -0.385 0.000 0.752 79 L CB -0.513 41.212 42.059 -0.555 0.000 0.896 79 L HN 0.610 nan 8.230 nan 0.000 0.433 80 Q N -0.409 119.276 119.800 -0.193 0.000 2.297 80 Q HA -0.129 4.218 4.340 0.011 0.000 0.208 80 Q C 2.182 178.080 176.000 -0.170 0.000 0.981 80 Q CA 1.300 57.013 55.803 -0.149 0.000 0.876 80 Q CB -0.230 28.457 28.738 -0.085 0.000 0.921 80 Q HN 0.322 nan 8.270 nan 0.000 0.446 81 S N -0.385 115.199 115.700 -0.193 0.000 2.548 81 S HA 0.166 4.643 4.470 0.011 0.000 0.215 81 S C 0.272 174.691 174.600 -0.302 0.000 0.976 81 S CA -0.206 57.879 58.200 -0.190 0.000 0.908 81 S CB 0.122 63.237 63.200 -0.142 0.000 0.781 81 S HN 0.262 nan 8.310 nan 0.000 0.519 82 L N 3.749 124.680 121.223 -0.486 0.000 2.513 82 L HA 0.143 4.490 4.340 0.011 0.000 0.272 82 L C -1.864 174.575 176.870 -0.718 0.000 1.187 82 L CA -1.131 53.186 54.840 -0.871 0.000 0.895 82 L CB 0.067 41.204 42.059 -1.536 0.000 1.147 82 L HN -0.034 nan 8.230 nan 0.000 0.483 83 P HA 0.006 nan 4.420 nan 0.000 0.214 83 P C 0.485 177.842 177.300 0.095 0.000 1.807 83 P CA -0.013 62.993 63.100 -0.157 0.000 0.921 83 P CB -0.157 31.491 31.700 -0.085 0.000 1.835 84 W N 0.323 121.614 121.300 -0.016 0.000 2.418 84 W HA -0.006 4.659 4.660 0.009 0.000 0.292 84 W C 2.628 179.133 176.519 -0.023 0.000 1.213 84 W CA -0.242 57.091 57.345 -0.019 0.000 1.283 84 W CB -0.238 29.218 29.460 -0.006 0.000 1.119 84 W HN 0.115 nan 8.180 nan 0.000 0.542 85 R N 1.425 122.058 120.500 0.221 0.000 2.073 85 R HA -0.211 4.135 4.340 0.011 0.000 0.234 85 R C 2.196 178.546 176.300 0.084 0.000 1.134 85 R CA 2.076 58.246 56.100 0.117 0.000 0.952 85 R CB -0.558 29.785 30.300 0.072 0.000 0.850 85 R HN 0.192 nan 8.270 nan 0.000 0.433 86 E N 0.488 120.734 120.200 0.077 0.000 2.085 86 E HA -0.227 4.129 4.350 0.011 0.000 0.194 86 E C 1.756 178.394 176.600 0.063 0.000 0.994 86 E CA 1.435 57.867 56.400 0.054 0.000 0.801 86 E CB -0.171 29.550 29.700 0.035 0.000 0.743 86 E HN 0.455 nan 8.360 nan 0.000 0.453 87 L N 0.049 121.333 121.223 0.102 0.000 2.478 87 L HA 0.085 4.431 4.340 0.011 0.000 0.223 87 L C 1.355 178.249 176.870 0.040 0.000 1.140 87 L CA 0.461 55.350 54.840 0.082 0.000 0.842 87 L CB -0.252 41.892 42.059 0.141 0.000 0.953 87 L HN 0.490 nan 8.230 nan 0.000 0.452 88 G N 0.793 109.619 108.800 0.044 0.000 2.272 88 G HA2 -0.247 3.719 3.960 0.011 0.000 0.280 88 G HA3 -0.247 3.719 3.960 0.011 0.000 0.280 88 G C 0.134 175.012 174.900 -0.037 0.000 1.067 88 G CA 0.060 45.165 45.100 0.008 0.000 0.902 88 G HN 0.108 nan 8.290 nan 0.000 0.500 89 V N 0.702 120.576 119.914 -0.067 0.000 2.485 89 V HA 0.105 4.231 4.120 0.011 0.000 0.287 89 V C 1.408 177.393 176.094 -0.182 0.000 1.022 89 V CA 0.533 62.715 62.300 -0.196 0.000 1.067 89 V CB 1.104 32.680 31.823 -0.411 0.000 0.967 89 V HN 0.416 nan 8.190 nan 0.000 0.479 90 D N 3.272 123.570 120.400 -0.171 0.000 2.162 90 D HA 0.033 4.679 4.640 0.011 0.000 0.205 90 D C 0.277 176.463 176.300 -0.189 0.000 0.964 90 D CA 1.164 55.078 54.000 -0.143 0.000 0.847 90 D CB 0.549 41.293 40.800 -0.093 0.000 0.988 90 D HN 0.388 nan 8.370 nan 0.000 0.480 91 V N 1.271 121.035 119.914 -0.250 0.000 2.623 91 V HA 0.205 4.331 4.120 0.011 0.000 0.304 91 V C -0.451 175.395 176.094 -0.412 0.000 1.054 91 V CA -0.964 61.165 62.300 -0.285 0.000 0.882 91 V CB 2.863 34.550 31.823 -0.226 0.000 1.002 91 V HN -0.161 nan 8.190 nan 0.000 0.424 92 V N 6.872 126.476 119.914 -0.517 0.000 2.406 92 V HA 0.494 4.621 4.120 0.011 0.000 0.272 92 V C -0.482 175.313 176.094 -0.498 0.000 1.043 92 V CA -0.245 61.668 62.300 -0.645 0.000 0.915 92 V CB 1.209 32.480 31.823 -0.919 0.000 0.988 92 V HN 0.692 nan 8.190 nan 0.000 0.466 93 L N 7.118 128.122 121.223 -0.365 0.000 2.312 93 L HA 0.411 4.757 4.340 0.011 0.000 0.287 93 L C 0.429 177.197 176.870 -0.170 0.000 1.091 93 L CA 0.456 55.144 54.840 -0.254 0.000 0.846 93 L CB 0.497 42.446 42.059 -0.183 0.000 1.219 93 L HN 0.631 nan 8.230 nan 0.000 0.439 94 D N 2.548 122.829 120.400 -0.199 0.000 2.336 94 D HA 0.081 4.728 4.640 0.011 0.000 0.249 94 D C -0.227 176.223 176.300 0.251 0.000 1.213 94 D CA -0.077 53.955 54.000 0.054 0.000 0.870 94 D CB 1.059 41.928 40.800 0.115 0.000 1.076 94 D HN 0.563 nan 8.370 nan 0.000 0.483 95 C N 2.904 122.356 119.300 0.253 0.000 2.994 95 C HA 0.059 4.526 4.460 0.011 0.000 0.284 95 C C 2.155 177.304 174.990 0.267 0.000 1.404 95 C CA -0.155 59.018 59.018 0.259 0.000 1.775 95 C CB -1.062 26.788 27.740 0.184 0.000 2.458 95 C HN 0.735 nan 8.230 nan 0.000 0.593 96 T N -2.234 112.512 114.554 0.320 0.000 2.995 96 T HA 0.135 4.491 4.350 0.011 0.000 0.269 96 T C 1.971 176.754 174.700 0.137 0.000 1.091 96 T CA 1.572 63.817 62.100 0.242 0.000 1.128 96 T CB -0.248 68.801 68.868 0.302 0.000 0.891 96 T HN 0.853 nan 8.240 nan 0.000 0.492 97 G N 0.264 109.162 108.800 0.162 0.000 2.322 97 G HA2 -0.335 3.632 3.960 0.011 0.000 0.264 97 G HA3 -0.335 3.632 3.960 0.011 0.000 0.264 97 G C 1.017 175.790 174.900 -0.212 0.000 0.992 97 G CA 0.652 45.697 45.100 -0.092 0.000 0.624 97 G HN 0.604 nan 8.290 nan 0.000 0.543 98 V N -0.655 119.194 119.914 -0.109 0.000 2.575 98 V HA 0.270 4.397 4.120 0.011 0.000 0.242 98 V C 1.311 177.245 176.094 -0.266 0.000 1.045 98 V CA 1.104 63.260 62.300 -0.241 0.000 1.065 98 V CB -0.196 31.407 31.823 -0.367 0.000 0.717 98 V HN 0.400 nan 8.190 nan 0.000 0.467 99 Y N -0.177 120.119 120.300 -0.007 0.000 2.320 99 Y HA 0.616 5.173 4.550 0.011 0.000 0.324 99 Y C 1.065 176.990 175.900 0.042 0.000 1.190 99 Y CA 0.501 58.528 58.100 -0.122 0.000 1.215 99 Y CB 1.557 40.016 38.460 -0.001 0.000 1.221 99 Y HN 0.061 nan 8.280 nan 0.000 0.486 100 G N 0.054 108.895 108.800 0.069 0.000 4.449 100 G HA2 -0.030 3.936 3.960 0.011 0.000 0.195 100 G HA3 -0.030 3.936 3.960 0.011 0.000 0.195 100 G C -0.338 174.273 174.900 -0.482 0.000 0.806 100 G CA 0.048 44.760 45.100 -0.647 0.000 0.774 100 G HN 0.625 nan 8.290 nan 0.000 0.508 101 S N -0.268 115.411 115.700 -0.034 0.000 2.693 101 S HA 0.512 4.988 4.470 0.011 0.000 0.276 101 S C 1.399 175.992 174.600 -0.011 0.000 1.192 101 S CA 0.206 58.324 58.200 -0.137 0.000 0.994 101 S CB 2.261 65.277 63.200 -0.307 0.000 1.012 101 S HN 0.339 nan 8.310 nan 0.000 0.550 102 R N 0.487 120.991 120.500 0.007 0.000 2.091 102 R HA -0.151 4.195 4.340 0.011 0.000 0.238 102 R C 1.466 177.813 176.300 0.078 0.000 1.136 102 R CA 2.079 58.228 56.100 0.083 0.000 0.959 102 R CB -0.524 29.802 30.300 0.043 0.000 0.856 102 R HN 0.775 nan 8.270 nan 0.000 0.437 103 E N -0.513 119.666 120.200 -0.035 0.000 2.106 103 E HA -0.127 4.229 4.350 0.011 0.000 0.192 103 E C 1.752 178.378 176.600 0.043 0.000 0.984 103 E CA 1.646 58.025 56.400 -0.035 0.000 0.806 103 E CB -0.209 29.424 29.700 -0.112 0.000 0.750 103 E HN 0.634 nan 8.360 nan 0.000 0.458 104 H N -0.914 118.256 119.070 0.166 0.000 2.353 104 H HA -0.031 4.532 4.556 0.011 0.000 0.300 104 H C 2.183 177.700 175.328 0.315 0.000 1.090 104 H CA 0.877 57.054 56.048 0.215 0.000 1.327 104 H CB -0.200 29.766 29.762 0.341 0.000 1.383 104 H HN 0.283 nan 8.280 nan 0.000 0.508 105 G N 0.713 109.856 108.800 0.573 0.000 2.418 105 G HA2 -0.262 3.705 3.960 0.011 0.000 0.217 105 G HA3 -0.262 3.705 3.960 0.011 0.000 0.217 105 G C 1.387 176.441 174.900 0.256 0.000 1.158 105 G CA 0.888 46.253 45.100 0.443 0.000 0.771 105 G HN 0.436 nan 8.290 nan 0.000 0.545 106 E N 0.454 120.764 120.200 0.183 0.000 2.153 106 E HA -0.027 4.330 4.350 0.011 0.000 0.194 106 E C 2.822 179.481 176.600 0.098 0.000 0.988 106 E CA 0.691 57.159 56.400 0.113 0.000 0.811 106 E CB -0.125 29.619 29.700 0.073 0.000 0.746 106 E HN 0.447 nan 8.360 nan 0.000 0.466 107 A N 0.918 123.791 122.820 0.088 0.000 1.929 107 A HA -0.169 4.157 4.320 0.011 0.000 0.216 107 A C 1.830 179.426 177.584 0.020 0.000 1.176 107 A CA 1.067 53.112 52.037 0.013 0.000 0.628 107 A CB -0.478 18.492 19.000 -0.050 0.000 0.816 107 A HN 0.232 nan 8.150 nan 0.000 0.444 108 H N -0.078 119.053 119.070 0.101 0.000 2.353 108 H HA -0.057 4.505 4.556 0.011 0.000 0.300 108 H C 2.081 177.526 175.328 0.194 0.000 1.090 108 H CA 1.829 57.992 56.048 0.191 0.000 1.327 108 H CB -0.189 29.663 29.762 0.150 0.000 1.383 108 H HN 0.491 nan 8.280 nan 0.000 0.508 109 I N 0.294 121.003 120.570 0.232 0.000 2.252 109 I HA -0.187 3.990 4.170 0.011 0.000 0.245 109 I C 2.757 178.942 176.117 0.113 0.000 1.102 109 I CA 0.866 62.248 61.300 0.136 0.000 1.385 109 I CB -0.301 37.745 38.000 0.077 0.000 1.064 109 I HN 0.119 nan 8.210 nan 0.000 0.414 110 A N 0.724 123.598 122.820 0.089 0.000 2.019 110 A HA -0.091 4.235 4.320 0.011 0.000 0.219 110 A C 2.374 179.989 177.584 0.053 0.000 1.164 110 A CA 1.727 53.795 52.037 0.052 0.000 0.644 110 A CB -0.585 18.431 19.000 0.027 0.000 0.805 110 A HN 0.442 nan 8.150 nan 0.000 0.449 111 A N -2.297 120.571 122.820 0.081 0.000 2.208 111 A HA 0.429 4.756 4.320 0.011 0.000 0.209 111 A C 1.647 179.324 177.584 0.154 0.000 1.161 111 A CA 1.341 53.405 52.037 0.045 0.000 0.782 111 A CB -0.431 18.515 19.000 -0.089 0.000 0.816 111 A HN 1.686 nan 8.150 nan 0.000 0.477 112 G N -2.465 106.462 108.800 0.213 0.000 2.273 112 G HA2 0.226 4.193 3.960 0.011 0.000 0.162 112 G HA3 0.226 4.193 3.960 0.011 0.000 0.162 112 G C 0.355 175.353 174.900 0.164 0.000 1.006 112 G CA -0.053 45.155 45.100 0.179 0.000 0.704 112 G HN 1.346 nan 8.290 nan 0.000 0.487 113 A N 0.679 123.613 122.820 0.190 0.000 2.488 113 A HA 0.612 4.939 4.320 0.011 0.000 0.249 113 A C 1.312 178.865 177.584 -0.051 0.000 1.083 113 A CA 1.110 53.114 52.037 -0.055 0.000 0.768 113 A CB 0.299 19.189 19.000 -0.184 0.000 1.017 113 A HN 0.387 nan 8.150 nan 0.000 0.496 114 K N 0.931 121.274 120.400 -0.096 0.000 2.148 114 K HA -0.040 4.286 4.320 0.011 0.000 0.204 114 K C 0.289 176.834 176.600 -0.093 0.000 1.050 114 K CA 1.259 57.495 56.287 -0.086 0.000 0.942 114 K CB -0.020 32.417 32.500 -0.105 0.000 0.724 114 K HN 0.689 nan 8.250 nan 0.000 0.446 115 K N -0.263 120.057 120.400 -0.133 0.000 2.555 115 K HA 0.426 4.753 4.320 0.011 0.000 0.279 115 K C -1.637 174.837 176.600 -0.210 0.000 0.986 115 K CA -0.746 55.461 56.287 -0.133 0.000 0.880 115 K CB 2.990 35.418 32.500 -0.120 0.000 1.474 115 K HN -0.289 nan 8.250 nan 0.000 0.433 116 V N 1.926 121.704 119.914 -0.227 0.000 2.760 116 V HA 0.438 4.564 4.120 0.011 0.000 0.309 116 V C -1.531 174.338 176.094 -0.375 0.000 1.077 116 V CA -0.890 61.181 62.300 -0.382 0.000 0.910 116 V CB 1.830 33.401 31.823 -0.419 0.000 1.008 116 V HN 0.533 nan 8.190 nan 0.000 0.424 117 L N 5.055 126.023 121.223 -0.426 0.000 2.343 117 L HA 0.664 5.011 4.340 0.011 0.000 0.278 117 L C -0.938 175.734 176.870 -0.330 0.000 0.996 117 L CA -0.029 54.631 54.840 -0.299 0.000 0.831 117 L CB 1.009 42.944 42.059 -0.206 0.000 1.232 117 L HN 0.470 nan 8.230 nan 0.000 0.413 118 F N 2.366 122.288 119.950 -0.047 0.000 2.399 118 F HA 0.245 4.779 4.527 0.012 0.000 0.342 118 F C 1.523 177.315 175.800 -0.012 0.000 1.106 118 F CA 0.039 58.010 58.000 -0.048 0.000 1.196 118 F CB 1.477 40.370 39.000 -0.179 0.000 1.163 118 F HN 0.659 nan 8.300 nan 0.000 0.547 119 S N 0.839 116.746 115.700 0.345 0.000 2.679 119 S HA 0.206 4.683 4.470 0.011 0.000 0.233 119 S C -0.444 174.492 174.600 0.560 0.000 0.951 119 S CA -0.158 58.327 58.200 0.475 0.000 0.973 119 S CB -1.207 62.269 63.200 0.460 0.000 0.778 119 S HN 0.839 nan 8.310 nan 0.000 0.477 120 H N -3.541 115.736 119.070 0.345 0.000 2.918 120 H HA 0.537 5.100 4.556 0.011 0.000 0.303 120 H C -3.103 172.327 175.328 0.170 0.000 1.380 120 H CA -1.578 54.581 56.048 0.186 0.000 1.134 120 H CB -0.143 29.675 29.762 0.095 0.000 1.842 120 H HN -0.195 nan 8.280 nan 0.000 0.533 121 P HA -0.021 nan 4.420 nan 0.000 0.215 121 P C 0.883 178.198 177.300 0.025 0.000 1.157 121 P CA 1.817 64.975 63.100 0.098 0.000 0.859 121 P CB 0.169 31.942 31.700 0.122 0.000 0.786 122 S N -0.984 114.741 115.700 0.041 0.000 2.496 122 S HA 0.001 4.477 4.470 0.011 0.000 0.224 122 S C 1.178 175.781 174.600 0.006 0.000 0.996 122 S CA 1.045 59.269 58.200 0.040 0.000 0.927 122 S CB -0.493 62.736 63.200 0.047 0.000 0.774 122 S HN 0.322 nan 8.310 nan 0.000 0.524 123 N N 0.095 118.787 118.700 -0.013 0.000 2.996 123 N HA 0.297 5.044 4.740 0.011 0.000 0.319 123 N C -0.290 175.220 175.510 -0.001 0.000 1.045 123 N CA -0.119 52.928 53.050 -0.007 0.000 1.512 123 N CB 0.712 39.189 38.487 -0.017 0.000 0.896 123 N HN 0.249 nan 8.380 nan 0.000 1.366 124 L N -1.079 120.159 121.223 0.025 0.000 3.176 124 L HA 0.266 4.612 4.340 0.011 0.000 0.294 124 L C -0.635 176.252 176.870 0.028 0.000 0.981 124 L CA -0.651 54.221 54.840 0.054 0.000 1.015 124 L CB 1.056 43.169 42.059 0.091 0.000 1.591 124 L HN -0.036 nan 8.230 nan 0.000 0.371 125 D N 0.512 120.937 120.400 0.041 0.000 2.178 125 D HA 0.181 4.827 4.640 0.011 0.000 0.202 125 D C 0.313 176.537 176.300 -0.126 0.000 0.974 125 D CA 1.601 55.615 54.000 0.024 0.000 0.841 125 D CB 0.347 41.212 40.800 0.109 0.000 0.953 125 D HN 0.525 nan 8.370 nan 0.000 0.478 126 A N -1.224 121.516 122.820 -0.133 0.000 2.597 126 A HA 0.552 4.879 4.320 0.011 0.000 0.292 126 A C -1.167 176.363 177.584 -0.091 0.000 1.057 126 A CA -0.627 51.279 52.037 -0.217 0.000 0.674 126 A CB 1.369 20.106 19.000 -0.438 0.000 1.278 126 A HN -0.106 nan 8.150 nan 0.000 0.416 127 T N 1.049 115.558 114.554 -0.076 0.000 2.840 127 T HA 0.580 4.937 4.350 0.011 0.000 0.287 127 T C -1.039 173.703 174.700 0.071 0.000 0.991 127 T CA -0.317 61.799 62.100 0.027 0.000 0.964 127 T CB 1.266 70.174 68.868 0.067 0.000 0.954 127 T HN 0.786 nan 8.240 nan 0.000 0.438 128 V N 3.972 123.953 119.914 0.113 0.000 2.448 128 V HA 0.462 4.588 4.120 0.011 0.000 0.295 128 V C -0.202 176.013 176.094 0.202 0.000 1.025 128 V CA -0.765 61.618 62.300 0.139 0.000 0.859 128 V CB 1.931 33.809 31.823 0.091 0.000 0.988 128 V HN 0.688 nan 8.190 nan 0.000 0.431 129 V N 5.582 125.647 119.914 0.253 0.000 2.311 129 V HA 0.272 4.399 4.120 0.011 0.000 0.275 129 V C -0.412 175.784 176.094 0.169 0.000 1.022 129 V CA -0.675 61.730 62.300 0.174 0.000 0.830 129 V CB 0.871 32.694 31.823 -0.000 0.000 1.012 129 V HN 0.766 nan 8.190 nan 0.000 0.452 130 Y N 4.111 124.447 120.300 0.061 0.000 2.526 130 Y HA 0.444 5.001 4.550 0.011 0.000 0.330 130 Y C 1.337 177.283 175.900 0.078 0.000 1.156 130 Y CA 1.647 59.771 58.100 0.039 0.000 1.419 130 Y CB 0.943 39.394 38.460 -0.016 0.000 1.250 130 Y HN 0.864 nan 8.280 nan 0.000 0.540 131 G N 2.698 111.265 108.800 -0.388 0.000 2.213 131 G HA2 -0.262 3.704 3.960 0.011 0.000 0.226 131 G HA3 -0.262 3.704 3.960 0.011 0.000 0.226 131 G C 0.311 175.182 174.900 -0.049 0.000 0.992 131 G CA 0.332 45.337 45.100 -0.160 0.000 0.632 131 G HN 0.680 nan 8.290 nan 0.000 0.511 132 V N 0.639 120.575 119.914 0.036 0.000 2.996 132 V HA 0.228 4.355 4.120 0.011 0.000 0.235 132 V C 1.464 177.592 176.094 0.057 0.000 1.205 132 V CA 1.681 64.067 62.300 0.142 0.000 1.225 132 V CB 0.451 32.419 31.823 0.242 0.000 0.995 132 V HN 0.644 nan 8.190 nan 0.000 0.484 133 N N 0.280 119.001 118.700 0.035 0.000 2.232 133 N HA -0.029 4.718 4.740 0.011 0.000 0.240 133 N C 1.420 176.893 175.510 -0.062 0.000 1.307 133 N CA 0.145 53.188 53.050 -0.012 0.000 0.859 133 N CB -0.146 38.338 38.487 -0.005 0.000 1.260 133 N HN 0.502 nan 8.380 nan 0.000 0.501 134 Q N 1.359 121.080 119.800 -0.132 0.000 2.291 134 Q HA -0.179 4.167 4.340 0.011 0.000 0.206 134 Q C 0.102 176.052 176.000 -0.084 0.000 0.976 134 Q CA 1.752 57.483 55.803 -0.120 0.000 0.875 134 Q CB -0.458 28.117 28.738 -0.272 0.000 0.927 134 Q HN 0.442 nan 8.270 nan 0.000 0.450 135 D N 0.415 120.755 120.400 -0.101 0.000 2.371 135 D HA -0.148 4.499 4.640 0.011 0.000 0.221 135 D C 1.253 177.535 176.300 -0.031 0.000 0.986 135 D CA 0.588 54.550 54.000 -0.063 0.000 0.899 135 D CB -0.247 40.509 40.800 -0.073 0.000 0.902 135 D HN 0.427 nan 8.370 nan 0.000 0.530 136 Q N -0.288 119.494 119.800 -0.030 0.000 2.425 136 Q HA 0.214 4.561 4.340 0.011 0.000 0.204 136 Q C 0.447 176.495 176.000 0.080 0.000 0.933 136 Q CA -0.171 55.630 55.803 -0.004 0.000 0.939 136 Q CB 0.497 29.202 28.738 -0.054 0.000 1.044 136 Q HN 0.337 nan 8.270 nan 0.000 0.513 137 L N 1.778 123.051 121.223 0.082 0.000 2.456 137 L HA 0.138 4.484 4.340 0.011 0.000 0.272 137 L C 0.259 177.236 176.870 0.178 0.000 1.189 137 L CA 0.431 55.403 54.840 0.220 0.000 0.846 137 L CB 0.425 42.556 42.059 0.119 0.000 1.111 137 L HN 0.075 nan 8.230 nan 0.000 0.475 138 R N 1.666 122.258 120.500 0.153 0.000 2.867 138 R HA 0.497 4.844 4.340 0.011 0.000 0.268 138 R C 0.608 176.800 176.300 -0.180 0.000 1.014 138 R CA -0.542 55.478 56.100 -0.133 0.000 0.946 138 R CB 1.323 31.437 30.300 -0.310 0.000 1.208 138 R HN 0.656 nan 8.270 nan 0.000 0.477 139 A N 1.237 123.968 122.820 -0.150 0.000 1.986 139 A HA -0.213 4.113 4.320 0.011 0.000 0.220 139 A C 1.649 179.144 177.584 -0.147 0.000 1.171 139 A CA 1.932 53.892 52.037 -0.129 0.000 0.640 139 A CB -0.506 18.422 19.000 -0.121 0.000 0.811 139 A HN 0.818 nan 8.150 nan 0.000 0.451 140 E N 0.323 120.385 120.200 -0.231 0.000 2.481 140 E HA -0.118 4.238 4.350 0.011 0.000 0.195 140 E C -0.376 176.148 176.600 -0.126 0.000 1.047 140 E CA 0.207 56.493 56.400 -0.190 0.000 0.867 140 E CB -0.667 28.914 29.700 -0.199 0.000 0.858 140 E HN 0.820 nan 8.360 nan 0.000 0.513 141 H N 1.309 120.358 119.070 -0.035 0.000 3.109 141 H HA 0.285 4.847 4.556 0.011 0.000 0.266 141 H C 0.753 176.061 175.328 -0.034 0.000 1.334 141 H CA -0.332 55.699 56.048 -0.028 0.000 1.456 141 H CB 0.563 30.309 29.762 -0.027 0.000 1.587 141 H HN 0.037 nan 8.280 nan 0.000 0.500 142 R N 2.473 123.020 120.500 0.078 0.000 2.307 142 R HA 0.215 4.562 4.340 0.011 0.000 0.200 142 R C -0.175 176.131 176.300 0.009 0.000 0.893 142 R CA 0.312 56.423 56.100 0.017 0.000 1.042 142 R CB 0.871 31.169 30.300 -0.004 0.000 1.059 142 R HN 0.428 nan 8.270 nan 0.000 0.530 143 I N 1.630 122.229 120.570 0.049 0.000 2.420 143 I HA 0.271 4.448 4.170 0.011 0.000 0.282 143 I C -0.871 175.296 176.117 0.084 0.000 1.019 143 I CA -0.723 60.617 61.300 0.066 0.000 1.130 143 I CB 2.072 40.162 38.000 0.149 0.000 1.262 143 I HN -0.296 nan 8.210 nan 0.000 0.454 144 V N 4.124 124.066 119.914 0.046 0.000 2.735 144 V HA 0.481 4.607 4.120 0.011 0.000 0.310 144 V C -0.154 175.999 176.094 0.099 0.000 1.061 144 V CA -0.658 61.668 62.300 0.044 0.000 0.913 144 V CB 2.277 34.097 31.823 -0.005 0.000 1.005 144 V HN 0.721 nan 8.190 nan 0.000 0.428 145 S N 2.276 118.038 115.700 0.104 0.000 2.475 145 S HA 0.345 4.822 4.470 0.011 0.000 0.298 145 S C 0.386 175.048 174.600 0.103 0.000 1.119 145 S CA -0.482 57.791 58.200 0.122 0.000 1.085 145 S CB 0.954 64.208 63.200 0.090 0.000 1.028 145 S HN 0.745 nan 8.310 nan 0.000 0.489 146 N N 3.141 121.915 118.700 0.122 0.000 2.362 146 N HA 0.365 5.112 4.740 0.011 0.000 0.204 146 N C 0.856 176.538 175.510 0.286 0.000 1.166 146 N CA 0.774 53.899 53.050 0.125 0.000 0.831 146 N CB -0.351 38.111 38.487 -0.042 0.000 1.008 146 N HN 0.951 nan 8.380 nan 0.000 0.472 147 A N -0.700 122.273 122.820 0.256 0.000 5.471 147 A HA -0.217 4.110 4.320 0.011 0.000 0.292 147 A C 0.266 178.019 177.584 0.281 0.000 2.024 147 A CA 1.026 53.211 52.037 0.246 0.000 0.716 147 A CB -2.045 17.082 19.000 0.212 0.000 1.221 147 A HN 0.906 nan 8.150 nan 0.000 0.364 148 S N -2.047 113.766 115.700 0.188 0.000 2.607 148 S HA 0.841 5.317 4.470 0.011 0.000 0.273 148 S C 0.833 175.342 174.600 -0.150 0.000 1.148 148 S CA 0.451 58.556 58.200 -0.159 0.000 0.833 148 S CB 1.238 64.364 63.200 -0.123 0.000 1.130 148 S HN 2.422 nan 8.310 nan 0.000 0.470 149 A N 1.578 124.100 122.820 -0.497 0.000 1.903 149 A HA -0.050 4.277 4.320 0.011 0.000 0.219 149 A C 2.082 179.683 177.584 0.029 0.000 1.191 149 A CA 2.717 54.699 52.037 -0.091 0.000 0.638 149 A CB -1.977 16.956 19.000 -0.111 0.000 0.823 149 A HN 0.919 nan 8.150 nan 0.000 0.451 150 T N 0.079 114.635 114.554 0.003 0.000 2.708 150 T HA -0.136 4.221 4.350 0.011 0.000 0.266 150 T C 2.153 176.860 174.700 0.011 0.000 1.037 150 T CA 2.293 64.407 62.100 0.024 0.000 1.146 150 T CB -0.759 68.144 68.868 0.059 0.000 0.865 150 T HN 0.816 nan 8.240 nan 0.000 0.435 151 T N 1.083 115.644 114.554 0.012 0.000 2.867 151 T HA -0.041 4.316 4.350 0.011 0.000 0.268 151 T C 1.839 176.522 174.700 -0.029 0.000 1.057 151 T CA 0.801 62.888 62.100 -0.021 0.000 1.136 151 T CB -0.354 68.504 68.868 -0.016 0.000 0.874 151 T HN 0.263 nan 8.240 nan 0.000 0.466 152 N N 0.929 119.659 118.700 0.050 0.000 2.309 152 N HA -0.043 4.703 4.740 0.011 0.000 0.182 152 N C 2.060 177.605 175.510 0.058 0.000 1.018 152 N CA 1.103 54.204 53.050 0.085 0.000 0.876 152 N CB -0.130 38.482 38.487 0.208 0.000 0.972 152 N HN 0.450 nan 8.380 nan 0.000 0.434 153 S N 0.528 116.255 115.700 0.044 0.000 2.371 153 S HA 0.028 4.505 4.470 0.011 0.000 0.221 153 S C 1.767 176.353 174.600 -0.025 0.000 1.036 153 S CA 0.281 58.496 58.200 0.025 0.000 0.965 153 S CB 0.060 63.274 63.200 0.023 0.000 0.845 153 S HN 0.123 nan 8.310 nan 0.000 0.475 154 I N 1.581 122.127 120.570 -0.040 0.000 2.852 154 I HA 0.158 4.335 4.170 0.011 0.000 0.264 154 I C 1.621 177.700 176.117 -0.064 0.000 1.179 154 I CA 0.413 61.678 61.300 -0.058 0.000 1.480 154 I CB -0.294 37.676 38.000 -0.049 0.000 1.111 154 I HN 0.274 nan 8.210 nan 0.000 0.441 155 I N 1.853 122.377 120.570 -0.077 0.000 2.226 155 I HA -0.151 4.026 4.170 0.011 0.000 0.245 155 I C -0.274 175.849 176.117 0.010 0.000 1.100 155 I CA 1.589 62.858 61.300 -0.052 0.000 1.374 155 I CB -2.664 35.111 38.000 -0.374 0.000 1.057 155 I HN 0.176 nan 8.210 nan 0.000 0.413 156 P HA -0.062 nan 4.420 nan 0.000 0.218 156 P C 2.195 179.306 177.300 -0.316 0.000 1.149 156 P CA 0.932 63.899 63.100 -0.223 0.000 0.817 156 P CB 0.041 31.553 31.700 -0.313 0.000 0.785 157 V N -0.479 119.314 119.914 -0.201 0.000 2.358 157 V HA -0.203 3.924 4.120 0.011 0.000 0.246 157 V C 2.342 178.367 176.094 -0.115 0.000 1.047 157 V CA 1.495 63.698 62.300 -0.162 0.000 1.035 157 V CB -1.032 30.726 31.823 -0.109 0.000 0.658 157 V HN 0.034 nan 8.190 nan 0.000 0.452 158 I N 0.106 120.612 120.570 -0.106 0.000 2.179 158 I HA -0.266 3.911 4.170 0.011 0.000 0.242 158 I C 2.580 178.597 176.117 -0.167 0.000 1.088 158 I CA 1.749 62.941 61.300 -0.182 0.000 1.357 158 I CB -0.371 37.418 38.000 -0.352 0.000 1.051 158 I HN 0.250 nan 8.210 nan 0.000 0.409 159 K N 1.547 121.960 120.400 0.022 0.000 2.020 159 K HA -0.190 4.136 4.320 0.011 0.000 0.212 159 K C 1.951 178.585 176.600 0.057 0.000 1.050 159 K CA 1.831 58.238 56.287 0.200 0.000 0.929 159 K CB -0.536 32.158 32.500 0.323 0.000 0.714 159 K HN 0.222 nan 8.250 nan 0.000 0.443 160 L N 0.135 121.320 121.223 -0.063 0.000 2.046 160 L HA -0.172 4.175 4.340 0.011 0.000 0.208 160 L C 2.394 179.208 176.870 -0.094 0.000 1.077 160 L CA 1.228 56.022 54.840 -0.078 0.000 0.747 160 L CB -0.389 41.579 42.059 -0.151 0.000 0.896 160 L HN 0.199 nan 8.230 nan 0.000 0.432 161 L N -0.751 120.437 121.223 -0.058 0.000 2.072 161 L HA -0.187 4.160 4.340 0.011 0.000 0.205 161 L C 2.208 179.077 176.870 -0.003 0.000 1.079 161 L CA 1.133 55.971 54.840 -0.003 0.000 0.752 161 L CB -0.501 41.610 42.059 0.086 0.000 0.906 161 L HN 0.257 nan 8.230 nan 0.000 0.436 162 D N 0.088 120.501 120.400 0.022 0.000 2.117 162 D HA -0.203 4.444 4.640 0.011 0.000 0.198 162 D C 1.706 178.041 176.300 0.060 0.000 0.982 162 D CA 1.165 55.222 54.000 0.094 0.000 0.828 162 D CB 0.118 41.025 40.800 0.178 0.000 0.967 162 D HN 0.139 nan 8.370 nan 0.000 0.464 163 D N -0.537 119.877 120.400 0.023 0.000 2.178 163 D HA -0.044 4.603 4.640 0.011 0.000 0.202 163 D C 1.820 178.069 176.300 -0.085 0.000 0.974 163 D CA 1.263 55.269 54.000 0.009 0.000 0.841 163 D CB -0.250 40.568 40.800 0.031 0.000 0.953 163 D HN 0.320 nan 8.370 nan 0.000 0.478 164 A N -0.779 121.882 122.820 -0.264 0.000 1.903 164 A HA -0.030 4.296 4.320 0.011 0.000 0.213 164 A C 1.414 178.738 177.584 -0.433 0.000 1.185 164 A CA 0.707 52.424 52.037 -0.533 0.000 0.628 164 A CB -0.377 17.966 19.000 -1.094 0.000 0.830 164 A HN 0.321 nan 8.150 nan 0.000 0.446 165 Y N -1.244 119.078 120.300 0.037 0.000 2.426 165 Y HA 0.420 4.977 4.550 0.011 0.000 0.249 165 Y C 1.225 177.158 175.900 0.055 0.000 1.103 165 Y CA -0.085 58.036 58.100 0.034 0.000 1.256 165 Y CB 0.477 38.944 38.460 0.011 0.000 1.208 165 Y HN 0.375 nan 8.280 nan 0.000 0.519 166 G N 2.428 111.332 108.800 0.173 0.000 2.815 166 G HA2 -0.274 3.692 3.960 0.011 0.000 0.234 166 G HA3 -0.274 3.692 3.960 0.011 0.000 0.234 166 G C -0.619 174.377 174.900 0.161 0.000 0.971 166 G CA -0.551 44.648 45.100 0.165 0.000 1.124 166 G HN 0.292 nan 8.290 nan 0.000 0.435 167 I N 1.052 121.720 120.570 0.164 0.000 2.496 167 I HA 0.236 4.412 4.170 0.011 0.000 0.285 167 I C 1.386 177.535 176.117 0.053 0.000 1.080 167 I CA 0.111 61.427 61.300 0.027 0.000 1.404 167 I CB 1.466 39.350 38.000 -0.192 0.000 1.403 167 I HN 0.727 nan 8.210 nan 0.000 0.539 168 E N 3.374 123.556 120.200 -0.030 0.000 2.175 168 E HA 0.064 4.420 4.350 0.011 0.000 0.195 168 E C -0.041 176.513 176.600 -0.077 0.000 0.934 168 E CA 0.241 56.642 56.400 0.002 0.000 0.870 168 E CB 0.526 30.221 29.700 -0.009 0.000 0.838 168 E HN 0.732 nan 8.360 nan 0.000 0.474 169 S N -1.571 114.005 115.700 -0.207 0.000 2.638 169 S HA 0.838 5.315 4.470 0.011 0.000 0.274 169 S C -0.210 174.042 174.600 -0.580 0.000 1.157 169 S CA -0.549 57.459 58.200 -0.320 0.000 0.826 169 S CB 1.887 64.960 63.200 -0.212 0.000 1.139 169 S HN 0.189 nan 8.310 nan 0.000 0.474 170 G N -0.709 107.481 108.800 -1.016 0.000 2.684 170 G HA2 0.688 4.655 3.960 0.011 0.000 0.290 170 G HA3 0.688 4.655 3.960 0.011 0.000 0.290 170 G C -1.538 172.649 174.900 -1.188 0.000 1.425 170 G CA -0.468 43.844 45.100 -1.315 0.000 0.822 170 G HN 0.931 nan 8.290 nan 0.000 0.482 171 T N -0.962 113.185 114.554 -0.677 0.000 2.956 171 T HA 0.610 4.967 4.350 0.011 0.000 0.312 171 T C -1.264 173.350 174.700 -0.143 0.000 1.151 171 T CA -0.313 61.591 62.100 -0.326 0.000 1.024 171 T CB 1.573 70.306 68.868 -0.224 0.000 1.140 171 T HN 0.937 nan 8.240 nan 0.000 0.473 172 V N 3.144 123.049 119.914 -0.015 0.000 2.789 172 V HA 0.724 4.850 4.120 0.011 0.000 0.311 172 V C -0.119 175.967 176.094 -0.013 0.000 1.073 172 V CA -0.892 61.416 62.300 0.014 0.000 0.921 172 V CB 2.123 34.000 31.823 0.090 0.000 1.009 172 V HN 0.959 nan 8.190 nan 0.000 0.426 173 T N 2.087 116.612 114.554 -0.048 0.000 2.812 173 T HA 0.508 4.864 4.350 0.011 0.000 0.282 173 T C -0.146 174.494 174.700 -0.099 0.000 0.990 173 T CA -0.348 61.717 62.100 -0.057 0.000 0.960 173 T CB 1.507 70.337 68.868 -0.063 0.000 0.948 173 T HN 0.760 nan 8.240 nan 0.000 0.438 174 T N 3.799 118.282 114.554 -0.119 0.000 2.767 174 T HA 0.499 4.856 4.350 0.011 0.000 0.284 174 T C 0.255 174.804 174.700 -0.253 0.000 0.973 174 T CA -0.504 61.446 62.100 -0.250 0.000 0.996 174 T CB 0.367 69.004 68.868 -0.385 0.000 0.927 174 T HN 0.440 nan 8.240 nan 0.000 0.456 175 I N 4.762 125.195 120.570 -0.228 0.000 2.307 175 I HA 0.224 4.400 4.170 0.011 0.000 0.287 175 I C 0.542 176.590 176.117 -0.115 0.000 1.054 175 I CA -0.749 60.481 61.300 -0.117 0.000 1.218 175 I CB 0.227 38.190 38.000 -0.062 0.000 1.398 175 I HN 0.511 nan 8.210 nan 0.000 0.475 176 H N 3.501 122.585 119.070 0.024 0.000 2.551 176 H HA 0.195 4.758 4.556 0.011 0.000 0.358 176 H C 0.177 175.532 175.328 0.046 0.000 1.151 176 H CA -0.194 55.876 56.048 0.037 0.000 1.374 176 H CB 1.897 31.673 29.762 0.023 0.000 1.473 176 H HN 0.426 nan 8.280 nan 0.000 0.574 177 S N 0.639 116.461 115.700 0.205 0.000 2.537 177 S HA 0.344 4.820 4.470 0.011 0.000 0.275 177 S C 0.816 175.476 174.600 0.099 0.000 1.272 177 S CA -0.291 57.987 58.200 0.130 0.000 1.050 177 S CB 0.652 63.926 63.200 0.124 0.000 0.961 177 S HN 0.737 nan 8.310 nan 0.000 0.496 178 A N 5.589 128.439 122.820 0.049 0.000 2.308 178 A HA 0.180 4.506 4.320 0.011 0.000 0.217 178 A C 1.736 179.308 177.584 -0.020 0.000 1.216 178 A CA 0.150 52.198 52.037 0.018 0.000 0.864 178 A CB -0.587 18.417 19.000 0.007 0.000 0.902 178 A HN 0.993 nan 8.150 nan 0.000 0.499 179 M N -0.473 119.091 119.600 -0.060 0.000 2.116 179 M HA -0.255 4.232 4.480 0.011 0.000 0.255 179 M C 1.250 177.367 176.300 -0.304 0.000 1.075 179 M CA 1.868 57.035 55.300 -0.221 0.000 1.087 179 M CB -0.257 32.132 32.600 -0.352 0.000 1.340 179 M HN 0.548 nan 8.290 nan 0.000 0.402 180 H N -0.417 118.663 119.070 0.017 0.000 2.594 180 H HA 0.252 4.815 4.556 0.011 0.000 0.279 180 H C -0.354 174.977 175.328 0.005 0.000 1.042 180 H CA -0.175 55.882 56.048 0.015 0.000 1.177 180 H CB 0.004 29.782 29.762 0.026 0.000 1.524 180 H HN 0.384 nan 8.280 nan 0.000 0.537 181 D N 1.343 121.786 120.400 0.070 0.000 2.387 181 D HA 0.065 4.712 4.640 0.011 0.000 0.251 181 D C 0.458 176.766 176.300 0.014 0.000 1.141 181 D CA -0.487 53.531 54.000 0.029 0.000 0.987 181 D CB 0.941 41.740 40.800 -0.002 0.000 1.116 181 D HN 0.006 nan 8.370 nan 0.000 0.491 182 Q N 1.065 120.867 119.800 0.004 0.000 2.308 182 Q HA -0.049 4.298 4.340 0.011 0.000 0.313 182 Q C 0.907 176.898 176.000 -0.014 0.000 1.075 182 Q CA 0.474 56.274 55.803 -0.004 0.000 0.995 182 Q CB 0.266 28.997 28.738 -0.011 0.000 1.107 182 Q HN 0.222 nan 8.270 nan 0.000 0.380 183 Q N 0.947 120.738 119.800 -0.014 0.000 2.163 183 Q HA 0.090 4.436 4.340 0.011 0.000 0.198 183 Q C 0.629 176.616 176.000 -0.021 0.000 0.954 183 Q CA 0.786 56.577 55.803 -0.020 0.000 0.851 183 Q CB 0.355 29.081 28.738 -0.021 0.000 0.928 183 Q HN 0.593 nan 8.270 nan 0.000 0.459 184 V N -2.526 117.376 119.914 -0.020 0.000 3.141 184 V HA 0.811 4.937 4.120 0.011 0.000 0.312 184 V C -0.915 175.164 176.094 -0.025 0.000 1.157 184 V CA -1.289 60.997 62.300 -0.024 0.000 1.041 184 V CB 2.455 34.265 31.823 -0.022 0.000 1.071 184 V HN 0.018 nan 8.190 nan 0.000 0.441 185 I N 1.073 121.623 120.570 -0.034 0.000 2.710 185 I HA 0.674 4.851 4.170 0.011 0.000 0.290 185 I C -2.021 174.064 176.117 -0.054 0.000 1.318 185 I CA 0.124 61.402 61.300 -0.037 0.000 1.045 185 I CB 2.181 40.157 38.000 -0.041 0.000 1.307 185 I HN 0.912 nan 8.210 nan 0.000 0.424 186 D N 6.562 126.934 120.400 -0.046 0.000 2.517 186 D HA 0.784 5.430 4.640 0.011 0.000 0.301 186 D C -1.248 175.017 176.300 -0.058 0.000 1.202 186 D CA 0.059 54.020 54.000 -0.065 0.000 0.910 186 D CB 0.903 41.682 40.800 -0.036 0.000 1.021 186 D HN 0.777 nan 8.370 nan 0.000 0.499 187 A N 1.591 124.352 122.820 -0.099 0.000 2.604 187 A HA 0.553 4.879 4.320 0.011 0.000 0.295 187 A C -1.435 176.091 177.584 -0.095 0.000 1.067 187 A CA -0.743 51.277 52.037 -0.028 0.000 0.683 187 A CB 0.642 19.668 19.000 0.042 0.000 1.281 187 A HN 0.212 nan 8.150 nan 0.000 0.407 191 P HA -0.067 nan 4.420 nan 0.000 0.218 191 P C 0.255 177.668 177.300 0.189 0.000 1.149 191 P CA 0.969 64.072 63.100 0.004 0.000 0.817 191 P CB 0.206 31.839 31.700 -0.112 0.000 0.785 192 D N -0.077 120.611 120.400 0.479 0.000 2.365 192 D HA 0.076 4.722 4.640 0.011 0.000 0.237 192 D C 1.220 177.616 176.300 0.161 0.000 1.190 192 D CA -0.167 53.984 54.000 0.253 0.000 0.867 192 D CB 0.219 41.115 40.800 0.161 0.000 1.050 192 D HN -0.089 nan 8.370 nan 0.000 0.491 193 L N 3.304 124.591 121.223 0.107 0.000 2.353 193 L HA -0.116 4.230 4.340 0.011 0.000 0.220 193 L C 2.206 179.090 176.870 0.023 0.000 1.133 193 L CA 0.694 55.578 54.840 0.074 0.000 0.798 193 L CB -0.035 42.064 42.059 0.068 0.000 0.922 193 L HN 0.274 nan 8.230 nan 0.000 0.445 194 R N -0.311 120.193 120.500 0.006 0.000 2.092 194 R HA -0.087 4.259 4.340 0.011 0.000 0.231 194 R C 2.265 178.532 176.300 -0.055 0.000 1.119 194 R CA 1.090 57.178 56.100 -0.021 0.000 0.970 194 R CB -0.217 30.071 30.300 -0.020 0.000 0.864 194 R HN 0.229 nan 8.270 nan 0.000 0.440 195 R N -0.158 120.282 120.500 -0.100 0.000 2.237 195 R HA -0.055 4.292 4.340 0.011 0.000 0.219 195 R C 1.551 177.783 176.300 -0.115 0.000 1.080 195 R CA 1.564 57.558 56.100 -0.176 0.000 0.995 195 R CB -0.202 29.831 30.300 -0.446 0.000 0.875 195 R HN 0.363 nan 8.270 nan 0.000 0.462 196 T N -1.231 113.288 114.554 -0.059 0.000 3.194 196 T HA 0.108 4.464 4.350 0.011 0.000 0.251 196 T C 0.568 175.224 174.700 -0.074 0.000 1.132 196 T CA -0.024 62.038 62.100 -0.064 0.000 1.028 196 T CB 0.096 68.912 68.868 -0.086 0.000 0.976 196 T HN -0.097 nan 8.240 nan 0.000 0.535 197 R N 0.965 121.430 120.500 -0.059 0.000 2.732 197 R HA 0.724 5.070 4.340 0.011 0.000 0.278 197 R C -0.355 175.919 176.300 -0.042 0.000 0.976 197 R CA -0.789 55.282 56.100 -0.049 0.000 0.963 197 R CB 1.133 31.412 30.300 -0.036 0.000 1.150 197 R HN 0.230 nan 8.270 nan 0.000 0.478 198 A N 1.474 124.273 122.820 -0.036 0.000 2.505 198 A HA 0.311 4.638 4.320 0.011 0.000 0.271 198 A C 1.254 178.823 177.584 -0.025 0.000 1.112 198 A CA 0.494 52.513 52.037 -0.030 0.000 0.781 198 A CB -0.013 18.971 19.000 -0.026 0.000 1.059 198 A HN 0.862 nan 8.150 nan 0.000 0.508 199 A N 2.664 125.469 122.820 -0.026 0.000 2.014 199 A HA -0.009 4.318 4.320 0.011 0.000 0.218 199 A C 2.293 179.868 177.584 -0.015 0.000 1.163 199 A CA 1.722 53.746 52.037 -0.021 0.000 0.652 199 A CB -0.599 18.388 19.000 -0.023 0.000 0.808 199 A HN 1.553 nan 8.150 nan 0.000 0.449 200 S N -1.283 114.406 115.700 -0.018 0.000 2.515 200 S HA -0.073 4.403 4.470 0.011 0.000 0.231 200 S C 1.516 176.109 174.600 -0.012 0.000 0.987 200 S CA 1.008 59.198 58.200 -0.016 0.000 0.936 200 S CB -0.061 63.128 63.200 -0.018 0.000 0.766 200 S HN 0.524 nan 8.310 nan 0.000 0.528 201 Q N 0.316 120.109 119.800 -0.011 0.000 2.350 201 Q HA 0.439 4.786 4.340 0.011 0.000 0.225 201 Q C -0.042 175.955 176.000 -0.005 0.000 0.878 201 Q CA 0.252 56.050 55.803 -0.009 0.000 0.935 201 Q CB 0.911 29.643 28.738 -0.011 0.000 1.099 201 Q HN 0.477 nan 8.270 nan 0.000 0.527 202 S N -0.020 115.678 115.700 -0.004 0.000 2.570 202 S HA 0.536 5.013 4.470 0.011 0.000 0.286 202 S C -0.182 174.421 174.600 0.004 0.000 1.099 202 S CA -0.678 57.522 58.200 -0.001 0.000 0.913 202 S CB 1.700 64.897 63.200 -0.005 0.000 1.085 202 S HN 0.099 nan 8.310 nan 0.000 0.480 203 I N 2.742 123.316 120.570 0.007 0.000 2.587 203 I HA 0.163 4.340 4.170 0.011 0.000 0.284 203 I C -0.524 175.598 176.117 0.009 0.000 1.134 203 I CA 0.584 61.891 61.300 0.012 0.000 1.410 203 I CB -0.101 37.906 38.000 0.011 0.000 1.392 203 I HN 0.368 nan 8.210 nan 0.000 0.545 204 I N 8.685 129.262 120.570 0.012 0.000 2.389 204 I HA 0.341 4.518 4.170 0.011 0.000 0.288 204 I C -2.367 173.759 176.117 0.015 0.000 0.999 204 I CA -2.210 59.094 61.300 0.006 0.000 1.129 204 I CB 1.770 39.767 38.000 -0.005 0.000 1.288 204 I HN 0.224 nan 8.210 nan 0.000 0.444 205 P HA 0.123 nan 4.420 nan 0.000 0.271 205 P C -0.754 176.556 177.300 0.016 0.000 1.216 205 P CA -0.124 62.988 63.100 0.020 0.000 0.776 205 P CB 0.858 32.567 31.700 0.015 0.000 0.881 206 V N -0.713 119.218 119.914 0.029 0.000 3.001 206 V HA 0.551 4.678 4.120 0.011 0.000 0.314 206 V C -0.484 175.622 176.094 0.021 0.000 1.099 206 V CA -1.093 61.212 62.300 0.009 0.000 0.989 206 V CB 2.046 33.860 31.823 -0.015 0.000 1.040 206 V HN 0.214 nan 8.190 nan 0.000 0.434 207 D N 1.833 122.238 120.400 0.008 0.000 2.424 207 D HA 0.438 5.085 4.640 0.011 0.000 0.244 207 D C -0.033 176.287 176.300 0.032 0.000 1.134 207 D CA 0.709 54.722 54.000 0.022 0.000 0.881 207 D CB 1.551 42.361 40.800 0.018 0.000 1.191 207 D HN 0.873 nan 8.370 nan 0.000 0.445 208 T N 1.218 115.802 114.554 0.049 0.000 2.909 208 T HA 0.261 4.617 4.350 0.011 0.000 0.299 208 T C 0.197 174.934 174.700 0.063 0.000 1.073 208 T CA -0.675 61.465 62.100 0.066 0.000 0.999 208 T CB 1.025 69.952 68.868 0.098 0.000 1.098 208 T HN 0.017 nan 8.240 nan 0.000 0.477 209 K N 3.400 123.839 120.400 0.065 0.000 2.438 209 K HA 0.206 4.533 4.320 0.011 0.000 0.205 209 K C 1.473 178.118 176.600 0.076 0.000 1.033 209 K CA -0.213 56.115 56.287 0.067 0.000 1.089 209 K CB 0.187 32.722 32.500 0.059 0.000 0.857 209 K HN 0.475 nan 8.250 nan 0.000 0.522 210 L N 1.428 122.699 121.223 0.080 0.000 2.129 210 L HA -0.164 4.182 4.340 0.011 0.000 0.212 210 L C 1.880 178.795 176.870 0.075 0.000 1.087 210 L CA 2.014 56.898 54.840 0.073 0.000 0.757 210 L CB -0.518 41.584 42.059 0.071 0.000 0.896 210 L HN 0.174 nan 8.230 nan 0.000 0.434 211 A N -0.749 122.135 122.820 0.107 0.000 1.930 211 A HA -0.045 4.282 4.320 0.011 0.000 0.217 211 A C 2.449 180.104 177.584 0.118 0.000 1.175 211 A CA 1.701 53.826 52.037 0.146 0.000 0.627 211 A CB -1.044 18.066 19.000 0.184 0.000 0.815 211 A HN 0.573 nan 8.150 nan 0.000 0.443 212 A N -0.406 122.475 122.820 0.102 0.000 1.873 212 A HA 0.182 4.509 4.320 0.011 0.000 0.215 212 A C 2.466 180.107 177.584 0.096 0.000 1.186 212 A CA 1.813 53.907 52.037 0.095 0.000 0.616 212 A CB -1.524 17.523 19.000 0.078 0.000 0.823 212 A HN 0.776 nan 8.150 nan 0.000 0.442 213 G N 0.282 109.137 108.800 0.092 0.000 2.556 213 G HA2 -0.310 3.656 3.960 0.011 0.000 0.220 213 G HA3 -0.310 3.656 3.960 0.011 0.000 0.220 213 G C 1.537 176.523 174.900 0.143 0.000 1.156 213 G CA 1.406 46.574 45.100 0.114 0.000 0.766 213 G HN 0.482 nan 8.290 nan 0.000 0.583 214 I N 1.198 121.815 120.570 0.078 0.000 2.163 214 I HA -0.163 4.014 4.170 0.011 0.000 0.240 214 I C 3.243 179.470 176.117 0.182 0.000 1.081 214 I CA 1.808 63.146 61.300 0.063 0.000 1.353 214 I CB -0.483 37.353 38.000 -0.273 0.000 1.054 214 I HN 0.369 nan 8.210 nan 0.000 0.407 215 T N -1.418 113.216 114.554 0.134 0.000 2.915 215 T HA -0.145 4.211 4.350 0.011 0.000 0.269 215 T C 1.986 176.753 174.700 0.112 0.000 1.071 215 T CA 0.765 62.970 62.100 0.174 0.000 1.132 215 T CB -0.346 68.630 68.868 0.180 0.000 0.878 215 T HN 0.260 nan 8.240 nan 0.000 0.479 216 R N -0.319 120.239 120.500 0.096 0.000 2.083 216 R HA 0.032 4.378 4.340 0.011 0.000 0.237 216 R C 2.137 178.386 176.300 -0.084 0.000 1.137 216 R CA 1.755 57.865 56.100 0.017 0.000 0.951 216 R CB -0.547 29.773 30.300 0.033 0.000 0.851 216 R HN 0.410 nan 8.270 nan 0.000 0.434 217 F N -0.754 119.080 119.950 -0.193 0.000 2.293 217 F HA -0.085 4.448 4.527 0.011 0.000 0.300 217 F C 0.473 175.833 175.800 -0.733 0.000 1.086 217 F CA 1.154 58.868 58.000 -0.478 0.000 1.375 217 F CB 0.318 38.973 39.000 -0.575 0.000 1.045 217 F HN -0.099 nan 8.300 nan 0.000 0.516 218 F N -0.019 119.908 119.950 -0.038 0.000 2.584 218 F HA 0.312 4.846 4.527 0.011 0.000 0.328 218 F C -1.686 173.883 175.800 -0.385 0.000 1.407 218 F CA -2.224 55.557 58.000 -0.364 0.000 1.145 218 F CB 0.103 38.599 39.000 -0.840 0.000 1.440 218 F HN -0.250 nan 8.300 nan 0.000 0.580 219 P HA -0.310 nan 4.420 nan 0.000 0.218 219 P C 1.526 178.799 177.300 -0.046 0.000 1.152 219 P CA 1.682 64.750 63.100 -0.054 0.000 0.857 219 P CB 0.187 31.844 31.700 -0.072 0.000 0.787 220 Q N -0.075 119.641 119.800 -0.140 0.000 2.297 220 Q HA -0.147 4.200 4.340 0.011 0.000 0.208 220 Q C 1.631 177.694 176.000 0.104 0.000 0.981 220 Q CA 1.339 57.103 55.803 -0.065 0.000 0.876 220 Q CB -1.608 27.077 28.738 -0.088 0.000 0.921 220 Q HN 0.388 nan 8.270 nan 0.000 0.446 221 F N 1.941 122.003 119.950 0.185 0.000 2.695 221 F HA 0.078 4.611 4.527 0.011 0.000 0.301 221 F C 1.953 177.858 175.800 0.175 0.000 1.182 221 F CA -0.080 58.047 58.000 0.211 0.000 1.412 221 F CB -1.300 37.897 39.000 0.327 0.000 1.056 221 F HN 0.337 nan 8.300 nan 0.000 0.522 222 N N 1.073 119.922 118.700 0.249 0.000 1.046 222 N HA -0.357 4.390 4.740 0.011 0.000 0.131 222 N C 0.214 175.830 175.510 0.176 0.000 0.559 222 N CA 2.151 55.300 53.050 0.164 0.000 0.858 222 N CB -1.233 37.336 38.487 0.137 0.000 1.372 222 N HN 0.263 nan 8.380 nan 0.000 0.591 223 D N 0.622 121.108 120.400 0.143 0.000 2.493 223 D HA 0.599 5.245 4.640 0.011 0.000 0.235 223 D C 0.397 176.776 176.300 0.131 0.000 1.117 223 D CA -0.076 54.010 54.000 0.142 0.000 0.930 223 D CB 0.432 41.293 40.800 0.100 0.000 1.010 223 D HN 0.517 nan 8.370 nan 0.000 0.514 224 R N 0.957 121.571 120.500 0.189 0.000 2.549 224 R HA 0.246 4.592 4.340 0.011 0.000 0.399 224 R C -0.625 175.699 176.300 0.040 0.000 0.964 224 R CA -0.338 55.825 56.100 0.105 0.000 1.173 224 R CB 0.814 31.197 30.300 0.138 0.000 1.535 224 R HN 0.138 nan 8.270 nan 0.000 0.551 225 F N 1.020 120.994 119.950 0.040 0.000 2.539 225 F HA 0.419 4.953 4.527 0.011 0.000 0.318 225 F C -0.093 175.721 175.800 0.024 0.000 1.135 225 F CA -0.619 57.389 58.000 0.014 0.000 0.915 225 F CB 1.713 40.754 39.000 0.068 0.000 1.176 225 F HN -0.230 nan 8.300 nan 0.000 0.440 226 E N 2.173 122.434 120.200 0.102 0.000 2.378 226 E HA 0.875 5.231 4.350 0.011 0.000 0.265 226 E C -1.368 175.309 176.600 0.128 0.000 0.932 226 E CA -1.196 55.268 56.400 0.107 0.000 0.795 226 E CB 2.300 32.013 29.700 0.021 0.000 1.296 226 E HN 0.576 nan 8.360 nan 0.000 0.438 227 A N 0.970 123.849 122.820 0.099 0.000 2.574 227 A HA 0.734 5.061 4.320 0.011 0.000 0.297 227 A C -0.873 176.743 177.584 0.054 0.000 1.062 227 A CA -0.688 51.401 52.037 0.085 0.000 0.686 227 A CB 0.879 19.949 19.000 0.116 0.000 1.285 227 A HN 0.566 nan 8.150 nan 0.000 0.403 228 I N -2.006 118.585 120.570 0.034 0.000 3.322 228 I HA 1.036 5.213 4.170 0.011 0.000 0.313 228 I C -0.270 175.868 176.117 0.034 0.000 1.129 228 I CA -1.306 60.014 61.300 0.032 0.000 0.963 228 I CB 2.229 40.239 38.000 0.016 0.000 1.273 228 I HN 1.381 nan 8.210 nan 0.000 0.473 229 A N 1.420 124.269 122.820 0.047 0.000 2.594 229 A HA 0.732 5.059 4.320 0.011 0.000 0.296 229 A C -1.168 176.468 177.584 0.087 0.000 1.056 229 A CA -0.187 51.895 52.037 0.075 0.000 0.693 229 A CB 1.421 20.527 19.000 0.176 0.000 1.278 229 A HN 1.682 nan 8.150 nan 0.000 0.408 230 V N -1.197 118.775 119.914 0.097 0.000 3.078 230 V HA 0.902 5.028 4.120 0.011 0.000 0.311 230 V C -0.627 175.545 176.094 0.131 0.000 1.138 230 V CA -1.098 61.252 62.300 0.082 0.000 1.007 230 V CB 1.965 33.810 31.823 0.037 0.000 1.045 230 V HN 0.999 nan 8.190 nan 0.000 0.432 231 R N 0.906 121.462 120.500 0.093 0.000 2.637 231 R HA 0.887 5.234 4.340 0.011 0.000 0.291 231 R C -0.993 175.342 176.300 0.059 0.000 0.963 231 R CA -0.586 55.573 56.100 0.100 0.000 0.901 231 R CB 2.240 32.571 30.300 0.051 0.000 1.160 231 R HN 1.064 nan 8.270 nan 0.000 0.457 232 V N -0.532 119.419 119.914 0.061 0.000 3.040 232 V HA 0.657 4.784 4.120 0.011 0.000 0.312 232 V C -2.693 173.420 176.094 0.033 0.000 1.115 232 V CA -2.825 59.500 62.300 0.041 0.000 0.998 232 V CB 2.228 34.078 31.823 0.046 0.000 1.042 232 V HN 0.625 nan 8.190 nan 0.000 0.433 233 P HA 0.418 nan 4.420 nan 0.000 0.277 233 P C -0.386 176.918 177.300 0.007 0.000 1.354 233 P CA 0.542 63.644 63.100 0.003 0.000 0.891 233 P CB 0.562 32.260 31.700 -0.004 0.000 1.058 234 T N 2.341 116.899 114.554 0.007 0.000 2.711 234 T HA 0.551 4.908 4.350 0.011 0.000 0.302 234 T C -0.350 174.347 174.700 -0.004 0.000 1.373 234 T CA -0.664 61.444 62.100 0.014 0.000 1.000 234 T CB 0.473 69.372 68.868 0.052 0.000 1.483 234 T HN 0.118 nan 8.240 nan 0.000 0.499 235 I N 1.384 121.953 120.570 -0.003 0.000 3.211 235 I HA 0.394 4.571 4.170 0.011 0.000 0.297 235 I C 1.181 177.318 176.117 0.033 0.000 1.095 235 I CA -0.614 60.675 61.300 -0.019 0.000 1.239 235 I CB 0.158 38.139 38.000 -0.031 0.000 1.455 235 I HN 0.636 nan 8.210 nan 0.000 0.630 236 N N 1.615 120.344 118.700 0.047 0.000 3.115 236 N HA 0.050 4.797 4.740 0.011 0.000 0.305 236 N C -0.990 174.626 175.510 0.178 0.000 1.305 236 N CA -0.052 53.078 53.050 0.134 0.000 1.154 236 N CB -0.367 38.238 38.487 0.197 0.000 1.454 236 N HN 0.460 nan 8.380 nan 0.000 0.551 237 V N 0.410 120.429 119.914 0.176 0.000 2.540 237 V HA 0.341 4.467 4.120 0.011 0.000 0.302 237 V C 0.151 176.408 176.094 0.271 0.000 1.035 237 V CA -0.585 61.859 62.300 0.240 0.000 0.873 237 V CB 1.920 33.883 31.823 0.233 0.000 0.992 237 V HN 0.272 nan 8.190 nan 0.000 0.428 238 T N 3.786 118.500 114.554 0.266 0.000 2.895 238 T HA 0.768 5.125 4.350 0.011 0.000 0.283 238 T C -0.157 174.633 174.700 0.149 0.000 1.014 238 T CA -0.247 61.956 62.100 0.171 0.000 1.037 238 T CB 1.692 70.619 68.868 0.098 0.000 1.006 238 T HN 0.928 nan 8.240 nan 0.000 0.468 239 A N 2.864 125.667 122.820 -0.028 0.000 2.350 239 A HA 0.841 5.168 4.320 0.011 0.000 0.324 239 A C -0.769 176.642 177.584 -0.288 0.000 1.118 239 A CA -0.703 51.149 52.037 -0.308 0.000 0.783 239 A CB 0.621 19.293 19.000 -0.547 0.000 1.236 239 A HN 0.820 nan 8.150 nan 0.000 0.457 240 I N 1.785 122.162 120.570 -0.321 0.000 2.436 240 I HA 0.303 4.480 4.170 0.011 0.000 0.289 240 I C -1.175 174.794 176.117 -0.246 0.000 1.010 240 I CA -0.520 60.638 61.300 -0.236 0.000 1.098 240 I CB 2.176 40.071 38.000 -0.176 0.000 1.266 240 I HN 0.674 nan 8.210 nan 0.000 0.434 241 D N 7.376 127.662 120.400 -0.191 0.000 2.461 241 D HA 0.371 5.017 4.640 0.011 0.000 0.240 241 D C -1.411 174.817 176.300 -0.121 0.000 1.094 241 D CA -0.383 53.512 54.000 -0.175 0.000 0.868 241 D CB 1.336 42.039 40.800 -0.162 0.000 1.062 241 D HN 0.274 nan 8.370 nan 0.000 0.530 242 L N 2.843 123.999 121.223 -0.111 0.000 2.296 242 L HA 0.626 4.972 4.340 0.011 0.000 0.286 242 L C -1.073 175.742 176.870 -0.092 0.000 1.023 242 L CA -0.147 54.649 54.840 -0.075 0.000 0.812 242 L CB 1.769 43.798 42.059 -0.050 0.000 1.223 242 L HN 0.244 nan 8.230 nan 0.000 0.421 243 S N 4.792 120.422 115.700 -0.116 0.000 2.596 243 S HA 0.755 5.232 4.470 0.011 0.000 0.318 243 S C -0.766 173.713 174.600 -0.202 0.000 1.097 243 S CA -0.587 57.529 58.200 -0.139 0.000 1.080 243 S CB 1.368 64.487 63.200 -0.134 0.000 0.991 243 S HN 0.688 nan 8.310 nan 0.000 0.471 244 V N 0.534 120.344 119.914 -0.173 0.000 2.876 244 V HA 0.882 5.009 4.120 0.011 0.000 0.312 244 V C -0.053 175.951 176.094 -0.149 0.000 1.085 244 V CA -1.005 61.163 62.300 -0.220 0.000 0.945 244 V CB 1.501 33.210 31.823 -0.190 0.000 1.017 244 V HN 0.791 nan 8.190 nan 0.000 0.428 245 T N 1.446 115.906 114.554 -0.156 0.000 2.845 245 T HA 0.771 5.128 4.350 0.011 0.000 0.288 245 T C -0.056 174.621 174.700 -0.039 0.000 0.980 245 T CA -0.185 61.867 62.100 -0.079 0.000 1.071 245 T CB 1.197 70.014 68.868 -0.084 0.000 0.941 245 T HN 1.886 nan 8.240 nan 0.000 0.487 246 V N 0.827 120.767 119.914 0.042 0.000 2.960 246 V HA 0.655 4.782 4.120 0.011 0.000 0.315 246 V C 0.717 176.937 176.094 0.210 0.000 1.087 246 V CA -1.167 61.194 62.300 0.101 0.000 0.982 246 V CB 1.890 33.770 31.823 0.095 0.000 1.039 246 V HN 0.766 nan 8.190 nan 0.000 0.437 247 K N 0.480 120.988 120.400 0.180 0.000 2.044 247 K HA 0.182 4.508 4.320 0.011 0.000 0.204 247 K C 1.089 177.843 176.600 0.257 0.000 1.049 247 K CA 0.788 57.182 56.287 0.179 0.000 0.945 247 K CB -0.008 32.564 32.500 0.120 0.000 0.724 247 K HN 0.632 nan 8.250 nan 0.000 0.440 248 K N 2.173 122.692 120.400 0.198 0.000 2.416 248 K HA 0.075 4.402 4.320 0.011 0.000 0.283 248 K C -2.586 173.982 176.600 -0.052 0.000 1.037 248 K CA -1.776 54.593 56.287 0.136 0.000 0.995 248 K CB 0.551 33.173 32.500 0.203 0.000 0.938 248 K HN -0.121 nan 8.250 nan 0.000 0.475 249 P HA 0.076 nan 4.420 nan 0.000 0.269 249 P C -0.858 176.225 177.300 -0.361 0.000 1.209 249 P CA -0.366 62.437 63.100 -0.496 0.000 0.776 249 P CB 0.933 32.467 31.700 -0.277 0.000 0.876 250 V N 2.311 121.971 119.914 -0.424 0.000 3.120 250 V HA 0.394 4.520 4.120 0.011 0.000 0.303 250 V C -1.062 174.865 176.094 -0.279 0.000 1.238 250 V CA -0.840 61.225 62.300 -0.393 0.000 1.008 250 V CB 2.513 33.914 31.823 -0.702 0.000 1.064 250 V HN 0.405 nan 8.190 nan 0.000 0.434 251 K N 2.568 122.846 120.400 -0.204 0.000 2.221 251 K HA 0.723 5.050 4.320 0.011 0.000 0.243 251 K C 0.973 177.503 176.600 -0.116 0.000 0.968 251 K CA -0.001 56.204 56.287 -0.136 0.000 0.846 251 K CB 1.922 34.370 32.500 -0.086 0.000 1.141 251 K HN 0.793 nan 8.250 nan 0.000 0.434 252 A N 1.849 124.621 122.820 -0.079 0.000 1.917 252 A HA -0.271 4.055 4.320 0.011 0.000 0.219 252 A C 1.781 179.358 177.584 -0.013 0.000 1.182 252 A CA 2.523 54.533 52.037 -0.045 0.000 0.633 252 A CB -0.962 18.023 19.000 -0.025 0.000 0.819 252 A HN 0.969 nan 8.150 nan 0.000 0.448 253 N N -0.563 118.131 118.700 -0.010 0.000 2.331 253 N HA -0.127 4.620 4.740 0.011 0.000 0.180 253 N C 1.372 176.885 175.510 0.004 0.000 1.019 253 N CA 1.421 54.477 53.050 0.009 0.000 0.881 253 N CB -0.360 38.133 38.487 0.011 0.000 0.972 253 N HN 0.640 nan 8.380 nan 0.000 0.435 254 E N 0.138 120.333 120.200 -0.008 0.000 2.072 254 E HA -0.105 4.251 4.350 0.011 0.000 0.191 254 E C 1.915 178.554 176.600 0.065 0.000 0.985 254 E CA 1.202 57.613 56.400 0.018 0.000 0.801 254 E CB 0.012 29.713 29.700 0.002 0.000 0.750 254 E HN 0.206 nan 8.360 nan 0.000 0.452 255 V N 2.140 122.075 119.914 0.035 0.000 2.343 255 V HA -0.256 3.870 4.120 0.011 0.000 0.247 255 V C 1.873 178.012 176.094 0.075 0.000 1.051 255 V CA 1.704 64.067 62.300 0.105 0.000 1.036 255 V CB -0.524 31.321 31.823 0.036 0.000 0.654 255 V HN 0.266 nan 8.190 nan 0.000 0.451 256 N N 0.015 118.742 118.700 0.045 0.000 2.166 256 N HA -0.116 4.631 4.740 0.011 0.000 0.186 256 N C 1.593 176.968 175.510 -0.226 0.000 1.019 256 N CA 1.097 54.152 53.050 0.008 0.000 0.856 256 N CB -0.421 38.148 38.487 0.137 0.000 0.993 256 N HN 0.253 nan 8.380 nan 0.000 0.426 257 L N 0.722 121.874 121.223 -0.118 0.000 2.056 257 L HA -0.040 4.306 4.340 0.011 0.000 0.207 257 L C 2.197 179.004 176.870 -0.105 0.000 1.078 257 L CA 0.905 55.666 54.840 -0.132 0.000 0.749 257 L CB -1.183 40.847 42.059 -0.047 0.000 0.901 257 L HN 0.146 nan 8.230 nan 0.000 0.433 258 L N -0.955 120.252 121.223 -0.028 0.000 1.989 258 L HA -0.224 4.122 4.340 0.011 0.000 0.211 258 L C 2.329 179.171 176.870 -0.046 0.000 1.071 258 L CA 1.808 56.641 54.840 -0.013 0.000 0.749 258 L CB -0.400 41.685 42.059 0.043 0.000 0.890 258 L HN 0.188 nan 8.230 nan 0.000 0.431 259 L N -1.046 120.139 121.223 -0.063 0.000 2.056 259 L HA -0.199 4.147 4.340 0.011 0.000 0.207 259 L C 2.664 179.461 176.870 -0.122 0.000 1.078 259 L CA 1.559 56.371 54.840 -0.046 0.000 0.749 259 L CB -0.804 41.288 42.059 0.054 0.000 0.901 259 L HN 0.468 nan 8.230 nan 0.000 0.433 260 Q N 0.751 120.281 119.800 -0.450 0.000 2.096 260 Q HA -0.234 4.113 4.340 0.011 0.000 0.204 260 Q C 2.195 178.121 176.000 -0.123 0.000 0.982 260 Q CA 1.637 57.146 55.803 -0.490 0.000 0.850 260 Q CB 0.113 28.348 28.738 -0.839 0.000 0.901 260 Q HN 0.413 nan 8.270 nan 0.000 0.422 261 K N -0.235 120.111 120.400 -0.090 0.000 2.057 261 K HA -0.083 4.244 4.320 0.011 0.000 0.206 261 K C 2.075 178.711 176.600 0.060 0.000 1.050 261 K CA 0.951 57.234 56.287 -0.007 0.000 0.935 261 K CB -0.144 32.351 32.500 -0.009 0.000 0.715 261 K HN 0.260 nan 8.250 nan 0.000 0.439 262 A N 1.528 124.396 122.820 0.079 0.000 1.972 262 A HA -0.112 4.215 4.320 0.011 0.000 0.219 262 A C 2.298 180.039 177.584 0.261 0.000 1.169 262 A CA 1.797 53.950 52.037 0.194 0.000 0.635 262 A CB -0.466 18.650 19.000 0.194 0.000 0.810 262 A HN 0.335 nan 8.150 nan 0.000 0.446 263 A N -0.978 121.962 122.820 0.200 0.000 2.014 263 A HA -0.102 4.224 4.320 0.011 0.000 0.218 263 A C 2.009 179.783 177.584 0.317 0.000 1.163 263 A CA 1.396 53.589 52.037 0.260 0.000 0.652 263 A CB -0.314 18.819 19.000 0.223 0.000 0.808 263 A HN 0.654 nan 8.150 nan 0.000 0.449 264 Q N -1.004 118.922 119.800 0.209 0.000 2.402 264 Q HA 0.168 4.514 4.340 0.011 0.000 0.206 264 Q C 1.478 177.520 176.000 0.070 0.000 0.919 264 Q CA 0.471 56.358 55.803 0.139 0.000 0.923 264 Q CB 0.283 29.058 28.738 0.062 0.000 1.048 264 Q HN 0.631 nan 8.270 nan 0.000 0.515 265 G N -0.141 108.731 108.800 0.120 0.000 3.306 265 G HA2 0.316 4.282 3.960 0.011 0.000 0.202 265 G HA3 0.316 4.282 3.960 0.011 0.000 0.202 265 G C 0.854 175.808 174.900 0.090 0.000 1.673 265 G CA 0.226 45.369 45.100 0.072 0.000 0.776 265 G HN 0.163 nan 8.290 nan 0.000 0.740 266 A N -0.649 122.199 122.820 0.046 0.000 2.032 266 A HA 0.120 4.447 4.320 0.011 0.000 0.221 266 A C 1.540 178.946 177.584 -0.296 0.000 1.165 266 A CA 1.319 53.290 52.037 -0.110 0.000 0.645 266 A CB -0.501 18.410 19.000 -0.148 0.000 0.807 266 A HN 0.345 nan 8.150 nan 0.000 0.453 267 F N -1.462 118.556 119.950 0.115 0.000 2.708 267 F HA 0.230 4.764 4.527 0.011 0.000 0.300 267 F C 0.719 176.630 175.800 0.186 0.000 1.118 267 F CA -0.821 57.258 58.000 0.131 0.000 1.307 267 F CB -0.286 38.781 39.000 0.113 0.000 0.986 267 F HN 0.272 nan 8.300 nan 0.000 0.522 268 H N 0.304 119.490 119.070 0.193 0.000 3.064 268 H HA 0.304 4.866 4.556 0.011 0.000 0.329 268 H C 1.465 176.911 175.328 0.196 0.000 1.020 268 H CA 0.988 57.154 56.048 0.196 0.000 1.402 268 H CB 0.597 30.434 29.762 0.125 0.000 1.379 268 H HN 0.474 nan 8.280 nan 0.000 0.594 269 G N 4.059 112.680 108.800 -0.299 0.000 2.228 269 G HA2 -0.304 3.663 3.960 0.011 0.000 0.270 269 G HA3 -0.304 3.663 3.960 0.011 0.000 0.270 269 G C 0.808 175.672 174.900 -0.060 0.000 0.976 269 G CA 0.805 45.739 45.100 -0.276 0.000 0.636 269 G HN 0.519 nan 8.290 nan 0.000 0.542 270 I N -0.406 120.299 120.570 0.226 0.000 3.132 270 I HA 0.246 4.422 4.170 0.011 0.000 0.255 270 I C 1.258 177.605 176.117 0.382 0.000 1.118 270 I CA 0.604 62.081 61.300 0.295 0.000 1.463 270 I CB -0.628 37.602 38.000 0.383 0.000 1.356 270 I HN 0.010 nan 8.210 nan 0.000 0.463 271 V N 2.685 122.828 119.914 0.382 0.000 2.435 271 V HA 0.360 4.487 4.120 0.011 0.000 0.290 271 V C -0.578 175.621 176.094 0.175 0.000 1.030 271 V CA -0.555 61.879 62.300 0.223 0.000 0.881 271 V CB 2.178 34.056 31.823 0.093 0.000 0.983 271 V HN 0.183 nan 8.190 nan 0.000 0.445 272 D N 2.006 122.369 120.400 -0.061 0.000 2.449 272 D HA 0.524 5.171 4.640 0.011 0.000 0.250 272 D C -1.550 174.773 176.300 0.039 0.000 1.050 272 D CA -0.336 53.549 54.000 -0.191 0.000 1.024 272 D CB 2.074 42.428 40.800 -0.743 0.000 1.218 272 D HN 0.463 nan 8.370 nan 0.000 0.566 273 Y N -0.061 120.224 120.300 -0.024 0.000 2.433 273 Y HA 0.475 5.032 4.550 0.011 0.000 0.337 273 Y C -1.250 174.694 175.900 0.072 0.000 1.026 273 Y CA -0.421 57.698 58.100 0.031 0.000 1.037 273 Y CB 1.999 40.486 38.460 0.045 0.000 1.245 273 Y HN 0.249 nan 8.280 nan 0.000 0.443 274 T N 3.991 118.203 114.554 -0.570 0.000 2.906 274 T HA 0.369 4.726 4.350 0.011 0.000 0.295 274 T C -0.671 173.710 174.700 -0.530 0.000 1.061 274 T CA -0.405 61.497 62.100 -0.330 0.000 1.000 274 T CB 1.687 70.564 68.868 0.016 0.000 1.103 274 T HN 0.869 nan 8.240 nan 0.000 0.486 275 E N 2.377 122.468 120.200 -0.183 0.000 2.812 275 E HA 0.372 4.728 4.350 0.011 0.000 0.211 275 E C -0.378 176.228 176.600 0.010 0.000 0.986 275 E CA -0.053 56.308 56.400 -0.066 0.000 1.119 275 E CB 0.494 30.245 29.700 0.085 0.000 1.046 275 E HN 0.507 nan 8.360 nan 0.000 0.474 276 L N 1.644 122.875 121.223 0.014 0.000 2.387 276 L HA 0.458 4.805 4.340 0.011 0.000 0.266 276 L C -2.028 174.858 176.870 0.026 0.000 1.059 276 L CA -2.135 52.716 54.840 0.019 0.000 0.801 276 L CB 0.775 42.836 42.059 0.003 0.000 1.223 276 L HN -0.038 nan 8.230 nan 0.000 0.456 277 P HA 0.288 nan 4.420 nan 0.000 0.274 277 P C -1.080 176.211 177.300 -0.016 0.000 1.470 277 P CA 0.059 63.170 63.100 0.018 0.000 1.001 277 P CB 0.349 32.056 31.700 0.011 0.000 1.332 278 L N 3.160 124.376 121.223 -0.011 0.000 2.286 278 L HA 0.697 5.044 4.340 0.011 0.000 0.265 278 L C 0.762 177.563 176.870 -0.114 0.000 1.012 278 L CA -1.296 53.469 54.840 -0.126 0.000 0.818 278 L CB 2.023 43.934 42.059 -0.246 0.000 1.337 278 L HN 0.128 nan 8.230 nan 0.000 0.438 279 V N -2.733 117.032 119.914 -0.248 0.000 3.158 279 V HA 0.446 4.573 4.120 0.011 0.000 0.315 279 V C 0.837 176.662 176.094 -0.447 0.000 1.148 279 V CA 0.061 62.221 62.300 -0.232 0.000 1.042 279 V CB 1.538 33.281 31.823 -0.134 0.000 1.101 279 V HN 0.899 nan 8.190 nan 0.000 0.448 280 S N 0.281 115.726 115.700 -0.425 0.000 2.399 280 S HA -0.160 4.317 4.470 0.011 0.000 0.231 280 S C 1.733 176.172 174.600 -0.269 0.000 1.022 280 S CA 1.737 59.626 58.200 -0.519 0.000 0.983 280 S CB -0.449 62.620 63.200 -0.217 0.000 0.803 280 S HN 1.180 nan 8.310 nan 0.000 0.480 281 V N 2.583 122.363 119.914 -0.223 0.000 2.913 281 V HA -0.117 4.009 4.120 0.011 0.000 0.260 281 V C 1.562 177.499 176.094 -0.262 0.000 1.098 281 V CA 1.929 64.129 62.300 -0.166 0.000 1.121 281 V CB -0.850 30.895 31.823 -0.130 0.000 0.714 281 V HN 0.421 nan 8.190 nan 0.000 0.487 282 D N 0.118 120.234 120.400 -0.475 0.000 2.265 282 D HA -0.148 4.499 4.640 0.011 0.000 0.208 282 D C 1.387 177.210 176.300 -0.795 0.000 0.977 282 D CA 1.458 55.053 54.000 -0.674 0.000 0.871 282 D CB -0.142 40.115 40.800 -0.905 0.000 0.925 282 D HN 0.634 nan 8.370 nan 0.000 0.485 283 F N 0.085 119.928 119.950 -0.178 0.000 2.664 283 F HA 0.103 4.636 4.527 0.011 0.000 0.303 283 F C 1.104 176.925 175.800 0.036 0.000 1.092 283 F CA -0.629 57.330 58.000 -0.068 0.000 1.305 283 F CB -0.142 38.801 39.000 -0.095 0.000 1.054 283 F HN -0.236 nan 8.300 nan 0.000 0.565 284 N N 0.894 119.646 118.700 0.086 0.000 2.513 284 N HA -0.092 4.654 4.740 0.011 0.000 0.268 284 N C 0.214 175.834 175.510 0.184 0.000 1.180 284 N CA 0.499 53.625 53.050 0.128 0.000 0.948 284 N CB 0.166 38.668 38.487 0.025 0.000 1.083 284 N HN 0.372 nan 8.380 nan 0.000 0.455 285 H N 0.062 119.185 119.070 0.089 0.000 2.992 285 H HA -0.180 4.382 4.556 0.010 0.000 0.266 285 H C -1.005 174.336 175.328 0.022 0.000 1.200 285 H CA 1.102 57.045 56.048 -0.175 0.000 1.135 285 H CB -1.210 28.352 29.762 -0.332 0.000 1.282 285 H HN 0.594 nan 8.280 nan 0.000 0.351 286 D N 0.136 120.710 120.400 0.290 0.000 2.225 286 D HA 0.122 4.769 4.640 0.011 0.000 0.248 286 D C -1.523 175.066 176.300 0.481 0.000 1.096 286 D CA -1.427 52.798 54.000 0.374 0.000 0.863 286 D CB 1.443 42.491 40.800 0.413 0.000 1.156 286 D HN 0.182 nan 8.370 nan 0.000 0.450 287 P HA 0.049 nan 4.420 nan 0.000 0.255 287 P C -0.213 177.071 177.300 -0.026 0.000 1.248 287 P CA 0.073 63.255 63.100 0.135 0.000 0.807 287 P CB 0.261 31.962 31.700 0.002 0.000 1.150 288 H N -0.557 118.592 119.070 0.131 0.000 2.690 288 H HA 0.179 4.742 4.556 0.011 0.000 0.365 288 H C 1.719 177.114 175.328 0.112 0.000 1.142 288 H CA 0.548 56.658 56.048 0.104 0.000 1.417 288 H CB 0.579 30.413 29.762 0.119 0.000 1.446 288 H HN -0.151 nan 8.280 nan 0.000 0.599 289 S N 0.771 116.603 115.700 0.221 0.000 2.406 289 S HA 0.120 4.597 4.470 0.011 0.000 0.228 289 S C 0.577 175.272 174.600 0.158 0.000 1.020 289 S CA 0.911 59.218 58.200 0.178 0.000 0.965 289 S CB 0.298 63.594 63.200 0.161 0.000 0.798 289 S HN 0.750 nan 8.310 nan 0.000 0.488 290 A N 0.542 123.455 122.820 0.156 0.000 2.455 290 A HA 0.724 5.051 4.320 0.011 0.000 0.300 290 A C -1.475 176.134 177.584 0.042 0.000 1.040 290 A CA -0.627 51.451 52.037 0.069 0.000 0.697 290 A CB 0.955 19.966 19.000 0.018 0.000 1.265 290 A HN 0.168 nan 8.150 nan 0.000 0.407 291 I N 2.212 122.763 120.570 -0.032 0.000 2.411 291 I HA 0.310 4.487 4.170 0.011 0.000 0.284 291 I C -0.231 175.817 176.117 -0.115 0.000 1.012 291 I CA -0.472 60.769 61.300 -0.099 0.000 1.119 291 I CB 1.841 39.715 38.000 -0.210 0.000 1.261 291 I HN 0.331 nan 8.210 nan 0.000 0.448 292 V N 5.041 124.918 119.914 -0.061 0.000 2.479 292 V HA 0.054 4.180 4.120 0.011 0.000 0.281 292 V C 0.248 176.254 176.094 -0.146 0.000 1.031 292 V CA 0.008 62.271 62.300 -0.062 0.000 1.038 292 V CB 0.896 32.781 31.823 0.104 0.000 0.981 292 V HN 0.626 nan 8.190 nan 0.000 0.478 293 D N 4.421 124.743 120.400 -0.131 0.000 2.456 293 D HA 0.248 4.894 4.640 0.011 0.000 0.219 293 D C 1.120 177.357 176.300 -0.104 0.000 1.126 293 D CA 0.014 53.978 54.000 -0.060 0.000 0.890 293 D CB 1.524 42.397 40.800 0.122 0.000 1.025 293 D HN 0.619 nan 8.370 nan 0.000 0.511 294 G N 2.123 110.773 108.800 -0.250 0.000 2.598 294 G HA2 -0.201 3.765 3.960 0.011 0.000 0.215 294 G HA3 -0.201 3.765 3.960 0.011 0.000 0.215 294 G C 1.435 176.353 174.900 0.030 0.000 1.131 294 G CA 1.082 46.165 45.100 -0.028 0.000 0.785 294 G HN 0.552 nan 8.290 nan 0.000 0.539 295 T N -2.378 112.180 114.554 0.007 0.000 3.072 295 T HA 0.012 4.369 4.350 0.011 0.000 0.266 295 T C 1.865 176.584 174.700 0.032 0.000 1.127 295 T CA 0.823 62.946 62.100 0.038 0.000 1.107 295 T CB 0.055 68.955 68.868 0.053 0.000 0.910 295 T HN 0.187 nan 8.240 nan 0.000 0.513 296 Q N 1.068 120.877 119.800 0.015 0.000 2.282 296 Q HA 0.226 4.572 4.340 0.011 0.000 0.206 296 Q C 0.358 176.343 176.000 -0.026 0.000 0.878 296 Q CA 0.214 56.010 55.803 -0.011 0.000 0.944 296 Q CB 0.305 29.014 28.738 -0.048 0.000 1.100 296 Q HN 0.482 nan 8.270 nan 0.000 0.509 297 T N 2.540 117.091 114.554 -0.005 0.000 2.901 297 T HA 0.294 4.651 4.350 0.011 0.000 0.301 297 T C 0.238 174.929 174.700 -0.015 0.000 1.012 297 T CA 0.039 62.135 62.100 -0.006 0.000 1.135 297 T CB 0.725 69.615 68.868 0.037 0.000 0.936 297 T HN -0.079 nan 8.240 nan 0.000 0.539 298 R N 1.603 122.083 120.500 -0.034 0.000 2.698 298 R HA 0.570 4.917 4.340 0.011 0.000 0.275 298 R C -1.595 174.671 176.300 -0.057 0.000 1.001 298 R CA -0.757 55.319 56.100 -0.040 0.000 0.896 298 R CB 1.972 32.247 30.300 -0.041 0.000 1.218 298 R HN 0.418 nan 8.270 nan 0.000 0.462 299 V N 1.585 121.461 119.914 -0.064 0.000 2.407 299 V HA 0.351 4.477 4.120 0.011 0.000 0.291 299 V C -0.076 175.976 176.094 -0.069 0.000 1.018 299 V CA -0.728 61.521 62.300 -0.085 0.000 0.842 299 V CB 1.868 33.617 31.823 -0.124 0.000 0.996 299 V HN 0.675 nan 8.190 nan 0.000 0.426 300 S N 4.072 119.736 115.700 -0.061 0.000 2.452 300 S HA 0.689 5.165 4.470 0.011 0.000 0.284 300 S C 0.841 175.419 174.600 -0.037 0.000 1.171 300 S CA 0.362 58.535 58.200 -0.045 0.000 1.064 300 S CB 1.033 64.210 63.200 -0.040 0.000 0.967 300 S HN 1.572 nan 8.310 nan 0.000 0.484 301 G N 2.938 111.720 108.800 -0.031 0.000 2.552 301 G HA2 -0.108 3.859 3.960 0.011 0.000 0.265 301 G HA3 -0.108 3.859 3.960 0.011 0.000 0.265 301 G C 0.532 175.395 174.900 -0.062 0.000 1.234 301 G CA 0.013 45.102 45.100 -0.018 0.000 0.944 301 G HN 1.308 nan 8.290 nan 0.000 0.568 302 A N -1.721 121.049 122.820 -0.082 0.000 2.431 302 A HA 0.556 4.882 4.320 0.011 0.000 0.239 302 A C 1.191 178.449 177.584 -0.543 0.000 1.230 302 A CA 1.175 53.035 52.037 -0.295 0.000 0.928 302 A CB 0.143 18.941 19.000 -0.337 0.000 1.006 302 A HN 0.743 nan 8.150 nan 0.000 0.520 303 H N -2.023 116.994 119.070 -0.089 0.000 3.360 303 H HA 0.208 4.771 4.556 0.011 0.000 0.262 303 H C -0.748 174.521 175.328 -0.098 0.000 1.149 303 H CA -0.092 55.901 56.048 -0.092 0.000 1.181 303 H CB 0.966 30.688 29.762 -0.067 0.000 1.564 303 H HN 0.330 nan 8.280 nan 0.000 0.565 304 L N 2.519 123.733 121.223 -0.016 0.000 2.313 304 L HA 0.406 4.752 4.340 0.011 0.000 0.273 304 L C -0.758 176.066 176.870 -0.077 0.000 1.028 304 L CA -0.376 54.434 54.840 -0.049 0.000 0.871 304 L CB 0.194 42.226 42.059 -0.045 0.000 1.242 304 L HN -0.014 nan 8.230 nan 0.000 0.434 305 I N 4.309 124.826 120.570 -0.088 0.000 2.365 305 I HA 0.351 4.528 4.170 0.011 0.000 0.291 305 I C 0.038 176.106 176.117 -0.081 0.000 1.004 305 I CA -0.530 60.717 61.300 -0.089 0.000 1.311 305 I CB 1.273 39.222 38.000 -0.084 0.000 1.401 305 I HN 0.557 nan 8.210 nan 0.000 0.491 306 K N 4.322 124.677 120.400 -0.074 0.000 2.244 306 K HA 0.526 4.853 4.320 0.011 0.000 0.260 306 K C -0.869 175.688 176.600 -0.072 0.000 0.951 306 K CA -0.354 55.886 56.287 -0.078 0.000 0.826 306 K CB 1.823 34.277 32.500 -0.077 0.000 1.108 306 K HN 0.628 nan 8.250 nan 0.000 0.433 307 T N 3.958 118.461 114.554 -0.085 0.000 2.886 307 T HA 0.397 4.753 4.350 0.011 0.000 0.292 307 T C -1.696 172.913 174.700 -0.152 0.000 1.012 307 T CA -0.792 61.253 62.100 -0.091 0.000 0.982 307 T CB 0.921 69.753 68.868 -0.060 0.000 1.018 307 T HN 0.475 nan 8.240 nan 0.000 0.451 308 L N 6.141 127.241 121.223 -0.205 0.000 2.282 308 L HA 0.773 5.119 4.340 0.011 0.000 0.288 308 L C -1.040 175.553 176.870 -0.462 0.000 1.033 308 L CA -0.270 54.353 54.840 -0.362 0.000 0.807 308 L CB 1.283 43.084 42.059 -0.429 0.000 1.209 308 L HN 0.516 nan 8.230 nan 0.000 0.423 309 V N 4.628 124.244 119.914 -0.496 0.000 2.487 309 V HA 0.419 4.546 4.120 0.011 0.000 0.298 309 V C -0.775 175.026 176.094 -0.488 0.000 1.028 309 V CA -0.617 61.439 62.300 -0.406 0.000 0.860 309 V CB 1.384 33.079 31.823 -0.213 0.000 0.991 309 V HN 0.737 nan 8.190 nan 0.000 0.427 310 W N 3.606 124.712 121.300 -0.323 0.000 2.516 310 W HA 0.716 5.382 4.660 0.011 0.000 0.343 310 W C -0.007 176.381 176.519 -0.219 0.000 1.094 310 W CA -0.413 56.715 57.345 -0.360 0.000 1.250 310 W CB 1.673 30.611 29.460 -0.871 0.000 1.308 310 W HN 0.862 nan 8.180 nan 0.000 0.588 311 C N 0.259 119.687 119.300 0.214 0.000 3.090 311 C HA 0.328 4.794 4.460 0.011 0.000 0.347 311 C C -0.572 174.576 174.990 0.265 0.000 1.147 311 C CA -1.103 58.039 59.018 0.207 0.000 1.305 311 C CB 1.005 28.841 27.740 0.159 0.000 1.692 311 C HN 0.738 nan 8.230 nan 0.000 0.506 312 D N 2.222 122.804 120.400 0.303 0.000 2.434 312 D HA 0.053 4.700 4.640 0.011 0.000 0.252 312 D C 0.936 177.412 176.300 0.295 0.000 1.185 312 D CA 0.460 54.654 54.000 0.324 0.000 0.886 312 D CB 0.756 41.796 40.800 0.400 0.000 1.148 312 D HN 0.809 nan 8.370 nan 0.000 0.483 313 N N 2.543 121.401 118.700 0.264 0.000 2.521 313 N HA -0.068 4.679 4.740 0.011 0.000 0.188 313 N C 0.686 176.329 175.510 0.222 0.000 1.146 313 N CA 0.561 53.739 53.050 0.213 0.000 0.893 313 N CB 0.293 38.889 38.487 0.183 0.000 0.975 313 N HN 0.514 nan 8.380 nan 0.000 0.451 314 E N -1.200 119.187 120.200 0.312 0.000 2.354 314 E HA 0.071 4.428 4.350 0.011 0.000 0.203 314 E C 0.864 177.651 176.600 0.312 0.000 0.841 314 E CA -0.343 56.249 56.400 0.320 0.000 1.046 314 E CB -0.217 29.719 29.700 0.394 0.000 1.040 314 E HN 0.306 nan 8.360 nan 0.000 0.504 315 W N 1.705 123.077 121.300 0.120 0.000 2.379 315 W HA -0.066 4.600 4.660 0.010 0.000 0.307 315 W C 1.963 178.473 176.519 -0.015 0.000 1.200 315 W CA 1.803 59.124 57.345 -0.039 0.000 1.297 315 W CB -0.052 29.348 29.460 -0.101 0.000 1.140 315 W HN 0.134 nan 8.180 nan 0.000 0.507 316 G N 0.034 108.911 108.800 0.128 0.000 2.421 316 G HA2 -0.358 3.608 3.960 0.011 0.000 0.216 316 G HA3 -0.358 3.608 3.960 0.011 0.000 0.216 316 G C 1.391 176.276 174.900 -0.024 0.000 1.171 316 G CA 0.892 46.010 45.100 0.030 0.000 0.775 316 G HN 0.303 nan 8.290 nan 0.000 0.543 317 F N 2.217 122.132 119.950 -0.060 0.000 2.126 317 F HA -0.055 4.479 4.527 0.011 0.000 0.299 317 F C 2.845 178.547 175.800 -0.163 0.000 1.096 317 F CA 1.615 59.575 58.000 -0.067 0.000 1.255 317 F CB 0.027 39.028 39.000 0.001 0.000 0.997 317 F HN 0.235 nan 8.300 nan 0.000 0.479 318 A N 0.148 122.818 122.820 -0.250 0.000 1.930 318 A HA -0.183 4.144 4.320 0.011 0.000 0.217 318 A C 2.051 179.304 177.584 -0.551 0.000 1.175 318 A CA 1.696 53.485 52.037 -0.414 0.000 0.627 318 A CB -0.879 17.855 19.000 -0.445 0.000 0.815 318 A HN 0.518 nan 8.150 nan 0.000 0.443 319 N N -0.491 117.836 118.700 -0.621 0.000 2.188 319 N HA -0.116 4.631 4.740 0.011 0.000 0.184 319 N C 1.728 176.958 175.510 -0.467 0.000 1.018 319 N CA 0.853 53.571 53.050 -0.554 0.000 0.858 319 N CB -0.221 37.935 38.487 -0.551 0.000 0.989 319 N HN 0.278 nan 8.380 nan 0.000 0.426 320 R N 0.765 121.003 120.500 -0.436 0.000 2.092 320 R HA 0.084 4.430 4.340 0.011 0.000 0.231 320 R C 2.124 178.137 176.300 -0.478 0.000 1.119 320 R CA 0.492 56.340 56.100 -0.419 0.000 0.970 320 R CB -0.548 29.600 30.300 -0.252 0.000 0.864 320 R HN 0.294 nan 8.270 nan 0.000 0.440 321 M N 0.529 119.791 119.600 -0.564 0.000 2.106 321 M HA -0.146 4.341 4.480 0.011 0.000 0.259 321 M C 2.359 178.440 176.300 -0.364 0.000 1.068 321 M CA 1.527 56.545 55.300 -0.470 0.000 1.100 321 M CB -0.880 31.442 32.600 -0.463 0.000 1.351 321 M HN 0.088 nan 8.290 nan 0.000 0.404 322 L N -0.513 120.483 121.223 -0.379 0.000 2.056 322 L HA -0.221 4.126 4.340 0.011 0.000 0.207 322 L C 2.161 178.821 176.870 -0.350 0.000 1.078 322 L CA 0.906 55.547 54.840 -0.332 0.000 0.749 322 L CB -0.774 41.086 42.059 -0.333 0.000 0.901 322 L HN 0.260 nan 8.230 nan 0.000 0.433 323 D N -0.295 119.814 120.400 -0.485 0.000 2.084 323 D HA -0.152 4.494 4.640 0.011 0.000 0.194 323 D C 2.149 178.151 176.300 -0.495 0.000 0.990 323 D CA 1.884 55.464 54.000 -0.700 0.000 0.826 323 D CB -0.395 39.517 40.800 -1.480 0.000 0.971 323 D HN 0.234 nan 8.370 nan 0.000 0.453 324 T N 0.784 115.131 114.554 -0.345 0.000 2.665 324 T HA -0.158 4.198 4.350 0.011 0.000 0.268 324 T C 2.042 176.695 174.700 -0.078 0.000 1.035 324 T CA 1.997 64.066 62.100 -0.051 0.000 1.151 324 T CB -0.714 68.137 68.868 -0.028 0.000 0.862 324 T HN 0.155 nan 8.240 nan 0.000 0.438 325 T N 2.182 116.644 114.554 -0.153 0.000 2.624 325 T HA -0.134 4.222 4.350 0.011 0.000 0.268 325 T C 1.851 176.490 174.700 -0.101 0.000 1.041 325 T CA 1.227 63.241 62.100 -0.143 0.000 1.159 325 T CB -0.555 68.202 68.868 -0.185 0.000 0.863 325 T HN 0.097 nan 8.240 nan 0.000 0.434 326 L N 0.907 122.064 121.223 -0.111 0.000 2.093 326 L HA 0.136 4.483 4.340 0.011 0.000 0.208 326 L C 2.581 179.445 176.870 -0.009 0.000 1.085 326 L CA 1.700 56.496 54.840 -0.072 0.000 0.755 326 L CB -0.979 41.020 42.059 -0.101 0.000 0.904 326 L HN 0.247 nan 8.230 nan 0.000 0.435 327 A N -1.138 121.702 122.820 0.034 0.000 1.930 327 A HA -0.184 4.142 4.320 0.011 0.000 0.217 327 A C 2.228 179.841 177.584 0.049 0.000 1.175 327 A CA 1.804 53.893 52.037 0.086 0.000 0.627 327 A CB -0.462 18.648 19.000 0.184 0.000 0.815 327 A HN 0.480 nan 8.150 nan 0.000 0.443 328 M N -0.516 119.097 119.600 0.021 0.000 2.175 328 M HA -0.076 4.411 4.480 0.011 0.000 0.264 328 M C 2.382 178.683 176.300 0.002 0.000 1.063 328 M CA 1.405 56.708 55.300 0.005 0.000 1.119 328 M CB -0.265 32.319 32.600 -0.027 0.000 1.377 328 M HN 0.431 nan 8.290 nan 0.000 0.415 329 A N -0.701 122.123 122.820 0.006 0.000 2.067 329 A HA -0.057 4.269 4.320 0.011 0.000 0.217 329 A C 2.125 179.803 177.584 0.158 0.000 1.156 329 A CA 1.593 53.654 52.037 0.040 0.000 0.683 329 A CB -0.683 18.326 19.000 0.014 0.000 0.808 329 A HN 0.418 nan 8.150 nan 0.000 0.455 330 T N -1.512 113.118 114.554 0.126 0.000 3.010 330 T HA 0.004 4.361 4.350 0.011 0.000 0.252 330 T C 1.698 176.503 174.700 0.174 0.000 1.047 330 T CA 1.056 63.253 62.100 0.162 0.000 1.140 330 T CB 0.004 68.911 68.868 0.065 0.000 0.885 330 T HN 0.102 nan 8.240 nan 0.000 0.464 331 V N 1.875 121.846 119.914 0.095 0.000 2.970 331 V HA 0.072 4.198 4.120 0.011 0.000 0.260 331 V C 2.548 178.655 176.094 0.021 0.000 1.100 331 V CA 1.186 63.521 62.300 0.059 0.000 1.122 331 V CB -0.831 31.011 31.823 0.032 0.000 0.721 331 V HN 0.491 nan 8.190 nan 0.000 0.483 332 A N -0.505 122.309 122.820 -0.010 0.000 2.084 332 A HA -0.185 4.142 4.320 0.011 0.000 0.221 332 A C 1.708 179.079 177.584 -0.356 0.000 1.161 332 A CA 2.022 53.942 52.037 -0.195 0.000 0.653 332 A CB -0.640 18.189 19.000 -0.284 0.000 0.802 332 A HN 0.630 nan 8.150 nan 0.000 0.457 333 F N -0.135 119.794 119.950 -0.035 0.000 2.695 333 F HA 0.181 4.714 4.527 0.010 0.000 0.303 333 F C 1.193 176.975 175.800 -0.031 0.000 1.091 333 F CA 0.157 58.138 58.000 -0.032 0.000 1.300 333 F CB 0.149 39.131 39.000 -0.030 0.000 1.071 333 F HN 0.251 nan 8.300 nan 0.000 0.578 334 R N 0.000 120.561 120.500 0.101 0.000 2.786 334 R HA 0.000 4.346 4.340 0.011 0.000 0.208 334 R CA 0.000 56.129 56.100 0.049 0.000 0.921 334 R CB 0.000 30.302 30.300 0.004 0.000 0.687 334 R HN 0.000 nan 8.270 nan 0.000 0.535