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 3n9k_1_A DATA FIRST_RESID 7 DATA SEQUENCE AWDYDNNVIR GVNLGGWFVL EPYMTPSLFE PFQNGNDQSG VPVDEYHWTQ DATA SEQUENCE TLGKEAALRI LQKHWSTWIT EQDFKQISNL GLNFVRIPIG YWAFQLLDND DATA SEQUENCE PYVQGQVQYL EKALGWARKN NIRVWIDLHG APGSQNGFDN SGLRDSYNFQ DATA SEQUENCE NGDNTQVTLN VLNTIFKKYG GNEYSDVVIG IELLNEPLGP VLNMDKLKQF DATA SEQUENCE FLDGYNSLRQ TGSVTPVIIH DAAQVFGYWN NFLTVAEGQW NVVVDHHHYQ DATA SEQUENCE VFSGGELSRN INDHISVAcN WGWDAKKESH WNVAGSWSAA LTDcAKWLNG DATA SEQUENCE VNRGARYEGA YDNAPYIGSc QPLLDISQWS DEHKTDTRRY IEAQLDAFEY DATA SEQUENCE TGGWVFWSWK TENAPEWSFQ TLTYNGLFPQ PVTDRQFPNQ cGFH 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.748 177.584 0.273 0.000 1.274 7 A CA 0.000 52.150 52.037 0.189 0.000 0.836 7 A CB 0.000 19.116 19.000 0.193 0.000 0.831 8 W N 0.657 121.929 121.300 -0.046 0.000 3.425 8 W HA 0.462 5.488 4.660 0.610 0.000 0.318 8 W C -2.316 174.067 176.519 -0.226 0.000 1.201 8 W CA -0.291 56.937 57.345 -0.195 0.000 1.212 8 W CB 1.463 30.695 29.460 -0.380 0.000 1.355 8 W HN 0.085 nan 8.180 nan 0.000 0.515 9 D N 3.972 123.799 120.400 -0.955 0.000 2.479 9 D HA 0.117 5.119 4.640 0.603 0.000 0.218 9 D C 0.509 176.314 176.300 -0.825 0.000 1.131 9 D CA -0.099 53.495 54.000 -0.677 0.000 0.916 9 D CB 0.239 40.736 40.800 -0.506 0.000 1.022 9 D HN 0.300 nan 8.370 nan 0.000 0.515 10 Y N 1.314 121.246 120.300 -0.613 0.000 2.421 10 Y HA -0.114 4.797 4.550 0.601 0.000 0.292 10 Y C 1.910 177.399 175.900 -0.685 0.000 1.136 10 Y CA 0.793 58.413 58.100 -0.800 0.000 1.255 10 Y CB 0.277 37.655 38.460 -1.804 0.000 0.991 10 Y HN 0.392 nan 8.280 nan 0.000 0.552 11 D N -0.720 119.532 120.400 -0.247 0.000 2.137 11 D HA -0.121 4.881 4.640 0.603 0.000 0.202 11 D C 1.436 177.715 176.300 -0.036 0.000 0.970 11 D CA 1.060 55.088 54.000 0.047 0.000 0.837 11 D CB -0.038 40.875 40.800 0.189 0.000 0.981 11 D HN 0.401 nan 8.370 nan 0.000 0.475 12 N N 0.076 118.686 118.700 -0.151 0.000 2.510 12 N HA -0.028 5.074 4.740 0.603 0.000 0.186 12 N C 0.604 175.995 175.510 -0.198 0.000 1.051 12 N CA 0.041 53.006 53.050 -0.141 0.000 0.877 12 N CB 0.425 38.825 38.487 -0.145 0.000 1.183 12 N HN 0.054 nan 8.380 nan 0.000 0.443 13 N N 0.661 119.135 118.700 -0.377 0.000 2.476 13 N HA 0.219 5.321 4.740 0.603 0.000 0.276 13 N C -1.160 174.256 175.510 -0.157 0.000 1.204 13 N CA -0.339 52.454 53.050 -0.428 0.000 0.974 13 N CB 1.934 39.818 38.487 -1.005 0.000 1.204 13 N HN -0.208 nan 8.380 nan 0.000 0.543 14 V N 2.858 122.772 119.914 -0.001 0.000 2.487 14 V HA 0.462 4.944 4.120 0.603 0.000 0.298 14 V C -0.199 175.993 176.094 0.163 0.000 1.028 14 V CA -0.801 61.563 62.300 0.107 0.000 0.860 14 V CB 0.871 32.745 31.823 0.085 0.000 0.991 14 V HN 0.558 nan 8.190 nan 0.000 0.427 15 I N 7.297 127.868 120.570 0.001 0.000 2.618 15 I HA 0.304 4.836 4.170 0.603 0.000 0.284 15 I C 0.471 176.152 176.117 -0.727 0.000 1.146 15 I CA 0.342 61.375 61.300 -0.445 0.000 1.425 15 I CB 0.475 37.959 38.000 -0.859 0.000 1.383 15 I HN 0.540 nan 8.210 nan 0.000 0.562 16 R N 5.036 125.071 120.500 -0.775 0.000 2.487 16 R HA 0.507 5.208 4.340 0.603 0.000 0.288 16 R C -0.287 175.490 176.300 -0.872 0.000 1.394 16 R CA -0.417 54.896 56.100 -1.310 0.000 1.155 16 R CB 1.726 31.680 30.300 -0.578 0.000 1.156 16 R HN 0.813 nan 8.270 nan 0.000 0.553 17 G N 0.668 108.988 108.800 -0.800 0.000 2.733 17 G HA2 0.653 4.975 3.960 0.603 0.000 0.288 17 G HA3 0.653 4.975 3.960 0.603 0.000 0.288 17 G C -0.992 173.914 174.900 0.009 0.000 1.373 17 G CA -0.601 44.379 45.100 -0.199 0.000 0.895 17 G HN 0.242 nan 8.290 nan 0.000 0.479 18 V N -1.999 117.845 119.914 -0.116 0.000 2.962 18 V HA 0.618 5.100 4.120 0.603 0.000 0.313 18 V C -0.537 175.482 176.094 -0.124 0.000 1.099 18 V CA -1.533 60.730 62.300 -0.063 0.000 0.971 18 V CB 1.939 33.645 31.823 -0.195 0.000 1.028 18 V HN 0.639 nan 8.190 nan 0.000 0.430 19 N N 1.983 120.630 118.700 -0.090 0.000 2.529 19 N HA 0.415 5.517 4.740 0.603 0.000 0.278 19 N C -0.465 174.847 175.510 -0.330 0.000 1.146 19 N CA -0.270 52.648 53.050 -0.220 0.000 0.980 19 N CB 1.879 40.125 38.487 -0.401 0.000 1.124 19 N HN 0.697 nan 8.380 nan 0.000 0.458 20 L N 1.991 123.052 121.223 -0.270 0.000 2.783 20 L HA 0.285 4.987 4.340 0.603 0.000 0.235 20 L C 1.269 178.067 176.870 -0.121 0.000 1.260 20 L CA -0.598 54.117 54.840 -0.209 0.000 1.184 20 L CB -0.073 41.912 42.059 -0.123 0.000 1.472 20 L HN 0.453 nan 8.230 nan 0.000 0.426 21 G N -0.949 107.621 108.800 -0.383 0.000 2.572 21 G HA2 0.413 4.735 3.960 0.603 0.000 0.261 21 G HA3 0.413 4.735 3.960 0.603 0.000 0.261 21 G C 0.978 175.980 174.900 0.170 0.000 1.197 21 G CA 0.422 45.309 45.100 -0.355 0.000 0.870 21 G HN 0.600 nan 8.290 nan 0.000 0.548 22 G N -0.928 108.027 108.800 0.258 0.000 2.184 22 G HA2 -0.301 4.021 3.960 0.603 0.000 0.264 22 G HA3 -0.301 4.021 3.960 0.603 0.000 0.264 22 G C 0.876 175.856 174.900 0.133 0.000 0.975 22 G CA 1.083 46.276 45.100 0.156 0.000 0.642 22 G HN 0.706 nan 8.290 nan 0.000 0.536 23 W N 0.338 121.671 121.300 0.055 0.000 2.768 23 W HA 0.496 5.510 4.660 0.589 0.000 0.302 23 W C 1.779 178.379 176.519 0.135 0.000 1.080 23 W CA 1.470 58.799 57.345 -0.027 0.000 1.611 23 W CB -0.618 28.648 29.460 -0.324 0.000 1.179 23 W HN 0.094 nan 8.180 nan 0.000 0.512 24 F N 0.181 120.279 119.950 0.245 0.000 2.776 24 F HA 0.241 5.106 4.527 0.563 0.000 0.300 24 F C 0.158 176.075 175.800 0.194 0.000 1.116 24 F CA -0.172 57.840 58.000 0.020 0.000 1.375 24 F CB -0.935 37.853 39.000 -0.354 0.000 1.109 24 F HN -0.458 nan 8.300 nan 0.000 0.585 25 V N 2.147 122.291 119.914 0.383 0.000 2.482 25 V HA 0.280 4.762 4.120 0.603 0.000 0.295 25 V C -0.054 176.221 176.094 0.301 0.000 1.026 25 V CA -1.120 61.443 62.300 0.437 0.000 0.856 25 V CB 2.192 34.258 31.823 0.404 0.000 1.001 25 V HN -0.089 nan 8.190 nan 0.000 0.424 26 L N 4.426 125.778 121.223 0.216 0.000 2.416 26 L HA 0.414 5.116 4.340 0.603 0.000 0.272 26 L C 0.344 177.237 176.870 0.038 0.000 1.161 26 L CA 0.207 55.054 54.840 0.011 0.000 0.845 26 L CB 0.495 42.462 42.059 -0.154 0.000 1.119 26 L HN 0.654 nan 8.230 nan 0.000 0.464 27 E N 4.215 124.378 120.200 -0.062 0.000 2.255 27 E HA 0.204 4.915 4.350 0.603 0.000 0.256 27 E C -1.913 174.521 176.600 -0.276 0.000 0.887 27 E CA -1.709 54.627 56.400 -0.106 0.000 0.782 27 E CB 2.201 31.891 29.700 -0.017 0.000 1.214 27 E HN 0.329 nan 8.360 nan 0.000 0.417 28 P HA -0.235 nan 4.420 nan 0.000 0.217 28 P C 1.108 178.418 177.300 0.018 0.000 1.151 28 P CA 1.402 64.118 63.100 -0.640 0.000 0.849 28 P CB -0.080 31.055 31.700 -0.942 0.000 0.787 29 Y N -2.495 117.791 120.300 -0.024 0.000 2.509 29 Y HA 0.080 4.987 4.550 0.595 0.000 0.293 29 Y C 1.920 177.849 175.900 0.048 0.000 1.133 29 Y CA 0.764 58.888 58.100 0.040 0.000 1.283 29 Y CB -1.234 37.188 38.460 -0.063 0.000 1.001 29 Y HN -0.110 nan 8.280 nan 0.000 0.555 30 M N 0.310 119.542 119.600 -0.612 0.000 2.357 30 M HA 0.056 4.898 4.480 0.603 0.000 0.266 30 M C 0.505 176.735 176.300 -0.117 0.000 1.095 30 M CA 1.464 56.513 55.300 -0.419 0.000 1.156 30 M CB 0.158 32.518 32.600 -0.400 0.000 1.365 30 M HN 0.340 nan 8.290 nan 0.000 0.447 31 T N -2.217 112.244 114.554 -0.154 0.000 3.466 31 T HA 0.305 5.017 4.350 0.603 0.000 0.297 31 T C -2.307 172.475 174.700 0.138 0.000 1.640 31 T CA -1.556 60.479 62.100 -0.108 0.000 1.631 31 T CB 0.278 68.900 68.868 -0.409 0.000 0.928 31 T HN -0.017 nan 8.240 nan 0.000 0.688 32 P HA -0.146 nan 4.420 nan 0.000 0.220 32 P C 1.882 179.424 177.300 0.402 0.000 1.148 32 P CA 1.032 64.365 63.100 0.389 0.000 0.803 32 P CB 0.040 31.836 31.700 0.160 0.000 0.782 33 S N -0.135 115.703 115.700 0.231 0.000 2.419 33 S HA -0.093 4.739 4.470 0.603 0.000 0.233 33 S C 1.987 176.707 174.600 0.200 0.000 1.016 33 S CA 0.784 59.092 58.200 0.181 0.000 0.974 33 S CB -1.594 61.675 63.200 0.116 0.000 0.786 33 S HN 0.111 nan 8.310 nan 0.000 0.492 34 L N -1.160 120.189 121.223 0.209 0.000 2.376 34 L HA 0.155 4.856 4.340 0.603 0.000 0.219 34 L C 1.707 178.726 176.870 0.249 0.000 1.133 34 L CA 0.871 55.804 54.840 0.155 0.000 0.816 34 L CB -0.360 41.620 42.059 -0.133 0.000 0.933 34 L HN 0.298 nan 8.230 nan 0.000 0.449 35 F N -0.822 119.373 119.950 0.409 0.000 2.637 35 F HA 0.067 4.936 4.527 0.569 0.000 0.284 35 F C 2.290 178.412 175.800 0.537 0.000 1.105 35 F CA -0.050 58.263 58.000 0.522 0.000 1.356 35 F CB -0.056 39.087 39.000 0.238 0.000 1.096 35 F HN -0.118 nan 8.300 nan 0.000 0.616 36 E N 0.760 121.351 120.200 0.651 0.000 2.171 36 E HA -0.206 4.506 4.350 0.603 0.000 0.197 36 E C -0.889 175.852 176.600 0.235 0.000 0.997 36 E CA 1.420 58.095 56.400 0.458 0.000 0.810 36 E CB -1.124 28.744 29.700 0.281 0.000 0.738 36 E HN 0.292 nan 8.360 nan 0.000 0.467 37 P HA -0.133 nan 4.420 nan 0.000 0.225 37 P C 0.315 177.461 177.300 -0.258 0.000 1.148 37 P CA 1.019 64.016 63.100 -0.172 0.000 0.779 37 P CB 0.010 31.478 31.700 -0.388 0.000 0.780 38 F N -1.266 118.737 119.950 0.089 0.000 2.797 38 F HA 0.128 5.017 4.527 0.604 0.000 0.302 38 F C 1.389 177.246 175.800 0.095 0.000 1.130 38 F CA 0.174 58.211 58.000 0.062 0.000 1.387 38 F CB -0.614 38.414 39.000 0.046 0.000 1.107 38 F HN -0.104 nan 8.300 nan 0.000 0.577 39 Q N 1.028 120.987 119.800 0.265 0.000 2.327 39 Q HA 0.084 4.786 4.340 0.603 0.000 0.254 39 Q C -0.152 175.931 176.000 0.138 0.000 0.952 39 Q CA -0.326 55.613 55.803 0.226 0.000 0.884 39 Q CB 0.840 29.727 28.738 0.249 0.000 1.224 39 Q HN 0.058 nan 8.270 nan 0.000 0.422 40 N N 1.550 120.321 118.700 0.119 0.000 2.609 40 N HA 0.250 5.352 4.740 0.603 0.000 0.234 40 N C 0.389 175.944 175.510 0.075 0.000 1.001 40 N CA 0.719 53.818 53.050 0.081 0.000 0.926 40 N CB 0.553 39.083 38.487 0.072 0.000 1.130 40 N HN 0.773 nan 8.380 nan 0.000 0.510 41 G N 3.773 112.611 108.800 0.064 0.000 2.692 41 G HA2 -0.444 3.877 3.960 0.603 0.000 0.339 41 G HA3 -0.444 3.877 3.960 0.603 0.000 0.339 41 G C 0.751 175.695 174.900 0.074 0.000 1.226 41 G CA 0.684 45.819 45.100 0.059 0.000 0.979 41 G HN 0.632 nan 8.290 nan 0.000 0.549 42 N N 2.014 120.755 118.700 0.069 0.000 2.336 42 N HA 0.113 5.214 4.740 0.603 0.000 0.189 42 N C 0.165 175.734 175.510 0.099 0.000 1.113 42 N CA 0.679 53.776 53.050 0.078 0.000 0.858 42 N CB 0.177 38.700 38.487 0.060 0.000 0.970 42 N HN 0.547 nan 8.380 nan 0.000 0.471 43 D N 1.179 121.638 120.400 0.097 0.000 2.325 43 D HA 0.101 5.103 4.640 0.603 0.000 0.251 43 D C 0.457 176.839 176.300 0.136 0.000 1.196 43 D CA 0.071 54.132 54.000 0.101 0.000 0.866 43 D CB 0.801 41.648 40.800 0.080 0.000 1.101 43 D HN 0.042 nan 8.370 nan 0.000 0.476 44 Q N 1.573 121.464 119.800 0.153 0.000 2.282 44 Q HA 0.019 4.721 4.340 0.603 0.000 0.206 44 Q C 1.571 177.634 176.000 0.105 0.000 0.878 44 Q CA -0.062 55.855 55.803 0.190 0.000 0.944 44 Q CB 0.405 29.311 28.738 0.280 0.000 1.100 44 Q HN 0.544 nan 8.270 nan 0.000 0.509 45 S N -0.644 115.103 115.700 0.078 0.000 2.474 45 S HA -0.060 4.771 4.470 0.603 0.000 0.235 45 S C 1.695 176.308 174.600 0.021 0.000 0.997 45 S CA 0.904 59.126 58.200 0.037 0.000 0.949 45 S CB -0.083 63.139 63.200 0.036 0.000 0.766 45 S HN 0.402 nan 8.310 nan 0.000 0.517 46 G N 0.646 109.478 108.800 0.053 0.000 3.042 46 G HA2 0.361 4.683 3.960 0.603 0.000 0.212 46 G HA3 0.361 4.683 3.960 0.603 0.000 0.212 46 G C 0.109 175.036 174.900 0.045 0.000 1.166 46 G CA -0.190 44.941 45.100 0.052 0.000 0.767 46 G HN 0.417 nan 8.290 nan 0.000 0.546 47 V N 2.373 122.311 119.914 0.040 0.000 2.461 47 V HA 0.231 4.713 4.120 0.603 0.000 0.275 47 V C -1.918 174.112 176.094 -0.106 0.000 1.047 47 V CA -1.791 60.528 62.300 0.032 0.000 0.955 47 V CB 1.432 33.270 31.823 0.026 0.000 0.988 47 V HN 0.034 nan 8.190 nan 0.000 0.471 48 P HA 0.007 nan 4.420 nan 0.000 0.264 48 P C 0.721 178.044 177.300 0.039 0.000 1.183 48 P CA 0.128 63.177 63.100 -0.086 0.000 0.763 48 P CB 0.524 32.147 31.700 -0.129 0.000 0.807 49 V N -0.988 118.878 119.914 -0.080 0.000 3.608 49 V HA 0.157 4.638 4.120 0.603 0.000 0.269 49 V C 0.164 176.199 176.094 -0.099 0.000 1.245 49 V CA 0.820 63.007 62.300 -0.189 0.000 1.138 49 V CB -1.039 30.639 31.823 -0.242 0.000 0.841 49 V HN 0.596 nan 8.190 nan 0.000 0.451 50 D N -2.143 118.342 120.400 0.142 0.000 2.713 50 D HA 0.134 5.136 4.640 0.603 0.000 0.306 50 D C 0.701 177.196 176.300 0.326 0.000 1.299 50 D CA -0.116 53.993 54.000 0.182 0.000 0.823 50 D CB 1.013 41.907 40.800 0.156 0.000 1.353 50 D HN -0.036 nan 8.370 nan 0.000 0.447 51 E N -1.105 119.247 120.200 0.253 0.000 2.153 51 E HA -0.229 4.483 4.350 0.603 0.000 0.194 51 E C 1.238 177.889 176.600 0.085 0.000 0.988 51 E CA 0.813 57.334 56.400 0.201 0.000 0.811 51 E CB -0.136 29.667 29.700 0.172 0.000 0.746 51 E HN 0.464 nan 8.360 nan 0.000 0.466 52 Y N 0.507 120.710 120.300 -0.162 0.000 2.097 52 Y HA -0.282 4.615 4.550 0.580 0.000 0.282 52 Y C 1.992 177.623 175.900 -0.448 0.000 1.152 52 Y CA 2.556 60.286 58.100 -0.618 0.000 1.136 52 Y CB -0.395 37.771 38.460 -0.491 0.000 0.975 52 Y HN 0.199 nan 8.280 nan 0.000 0.498 53 H N -2.495 116.649 119.070 0.123 0.000 2.428 53 H HA -0.124 4.787 4.556 0.593 0.000 0.296 53 H C 1.694 176.977 175.328 -0.076 0.000 1.062 53 H CA 1.750 57.818 56.048 0.034 0.000 1.350 53 H CB -0.603 29.181 29.762 0.037 0.000 1.403 53 H HN 0.602 nan 8.280 nan 0.000 0.533 54 W N 1.548 122.762 121.300 -0.144 0.000 2.378 54 W HA -0.214 4.842 4.660 0.660 0.000 0.313 54 W C 2.517 178.859 176.519 -0.296 0.000 1.197 54 W CA 2.400 59.560 57.345 -0.309 0.000 1.304 54 W CB -0.420 28.847 29.460 -0.321 0.000 1.148 54 W HN 0.189 nan 8.180 nan 0.000 0.494 55 T N -1.352 113.268 114.554 0.110 0.000 2.833 55 T HA -0.307 4.405 4.350 0.603 0.000 0.269 55 T C 1.712 176.225 174.700 -0.310 0.000 1.054 55 T CA 1.695 63.721 62.100 -0.123 0.000 1.135 55 T CB -0.719 68.091 68.868 -0.096 0.000 0.869 55 T HN 0.474 nan 8.240 nan 0.000 0.466 56 Q N 0.832 120.404 119.800 -0.379 0.000 2.046 56 Q HA -0.112 4.590 4.340 0.603 0.000 0.200 56 Q C 2.340 178.183 176.000 -0.262 0.000 0.975 56 Q CA 1.889 57.473 55.803 -0.365 0.000 0.836 56 Q CB -0.490 28.004 28.738 -0.407 0.000 0.896 56 Q HN 0.576 nan 8.270 nan 0.000 0.428 57 T N 1.258 115.652 114.554 -0.267 0.000 2.720 57 T HA -0.126 4.586 4.350 0.603 0.000 0.268 57 T C 1.713 176.274 174.700 -0.232 0.000 1.037 57 T CA 1.239 63.188 62.100 -0.252 0.000 1.144 57 T CB -0.148 68.482 68.868 -0.397 0.000 0.864 57 T HN 0.248 nan 8.240 nan 0.000 0.444 58 L N 0.201 121.223 121.223 -0.335 0.000 2.156 58 L HA 0.206 4.907 4.340 0.603 0.000 0.208 58 L C 1.475 178.207 176.870 -0.230 0.000 1.095 58 L CA 0.359 55.007 54.840 -0.321 0.000 0.770 58 L CB -0.912 40.800 42.059 -0.579 0.000 0.914 58 L HN 0.524 nan 8.230 nan 0.000 0.439 59 G N -0.235 108.434 108.800 -0.219 0.000 2.758 59 G HA2 -0.218 4.104 3.960 0.603 0.000 0.686 59 G HA3 -0.218 4.104 3.960 0.603 0.000 0.686 59 G C 0.330 175.138 174.900 -0.153 0.000 1.389 59 G CA -0.256 44.745 45.100 -0.164 0.000 0.845 59 G HN 0.017 nan 8.290 nan 0.000 0.572 60 K N 0.510 120.843 120.400 -0.110 0.000 2.026 60 K HA -0.087 4.595 4.320 0.603 0.000 0.208 60 K C 2.312 178.876 176.600 -0.060 0.000 1.048 60 K CA 2.005 58.247 56.287 -0.074 0.000 0.929 60 K CB -0.162 32.310 32.500 -0.046 0.000 0.713 60 K HN 0.699 nan 8.250 nan 0.000 0.439 61 E N 0.662 120.825 120.200 -0.060 0.000 2.038 61 E HA -0.175 4.537 4.350 0.603 0.000 0.195 61 E C 2.035 178.593 176.600 -0.070 0.000 1.000 61 E CA 1.434 57.805 56.400 -0.049 0.000 0.803 61 E CB -0.109 29.564 29.700 -0.045 0.000 0.750 61 E HN 0.340 nan 8.360 nan 0.000 0.448 62 A N 0.953 123.708 122.820 -0.108 0.000 1.930 62 A HA -0.079 4.603 4.320 0.603 0.000 0.217 62 A C 2.333 179.808 177.584 -0.183 0.000 1.175 62 A CA 1.599 53.549 52.037 -0.145 0.000 0.627 62 A CB -0.674 18.215 19.000 -0.185 0.000 0.815 62 A HN 0.317 nan 8.150 nan 0.000 0.443 63 A N -0.370 122.327 122.820 -0.206 0.000 1.883 63 A HA -0.081 4.600 4.320 0.603 0.000 0.217 63 A C 2.138 179.691 177.584 -0.052 0.000 1.186 63 A CA 1.816 53.747 52.037 -0.176 0.000 0.624 63 A CB -0.645 18.298 19.000 -0.094 0.000 0.822 63 A HN 0.672 nan 8.150 nan 0.000 0.444 64 L N -0.018 121.180 121.223 -0.041 0.000 2.046 64 L HA -0.119 4.582 4.340 0.603 0.000 0.208 64 L C 2.488 179.322 176.870 -0.060 0.000 1.077 64 L CA 2.463 57.285 54.840 -0.030 0.000 0.747 64 L CB -0.652 41.431 42.059 0.041 0.000 0.896 64 L HN 0.513 nan 8.230 nan 0.000 0.432 65 R N -0.338 120.136 120.500 -0.044 0.000 2.083 65 R HA -0.183 4.519 4.340 0.603 0.000 0.237 65 R C 2.263 178.536 176.300 -0.045 0.000 1.137 65 R CA 2.350 58.432 56.100 -0.030 0.000 0.951 65 R CB -0.452 29.828 30.300 -0.034 0.000 0.851 65 R HN 0.492 nan 8.270 nan 0.000 0.434 66 I N 0.558 121.097 120.570 -0.052 0.000 2.286 66 I HA -0.224 4.308 4.170 0.603 0.000 0.245 66 I C 2.148 178.235 176.117 -0.050 0.000 1.104 66 I CA 0.835 62.135 61.300 0.001 0.000 1.397 66 I CB -0.084 37.952 38.000 0.060 0.000 1.072 66 I HN 0.217 nan 8.210 nan 0.000 0.417 67 L N -0.005 121.100 121.223 -0.197 0.000 2.141 67 L HA -0.173 4.528 4.340 0.603 0.000 0.209 67 L C 2.661 178.958 176.870 -0.955 0.000 1.094 67 L CA 0.906 55.313 54.840 -0.722 0.000 0.763 67 L CB -0.493 40.901 42.059 -1.109 0.000 0.908 67 L HN 0.301 nan 8.230 nan 0.000 0.437 68 Q N 0.141 119.668 119.800 -0.456 0.000 2.119 68 Q HA -0.235 4.467 4.340 0.603 0.000 0.201 68 Q C 2.144 178.161 176.000 0.029 0.000 0.972 68 Q CA 1.376 57.140 55.803 -0.064 0.000 0.847 68 Q CB -0.093 28.722 28.738 0.129 0.000 0.903 68 Q HN 0.464 nan 8.270 nan 0.000 0.433 69 K N -0.223 120.182 120.400 0.008 0.000 2.025 69 K HA -0.218 4.464 4.320 0.603 0.000 0.207 69 K C 2.059 178.725 176.600 0.111 0.000 1.049 69 K CA 1.439 57.773 56.287 0.078 0.000 0.933 69 K CB -0.179 32.361 32.500 0.066 0.000 0.714 69 K HN 0.135 nan 8.250 nan 0.000 0.438 70 H N -0.170 118.866 119.070 -0.056 0.000 2.290 70 H HA -0.172 4.738 4.556 0.590 0.000 0.298 70 H C 1.655 177.123 175.328 0.234 0.000 1.087 70 H CA 2.498 58.550 56.048 0.006 0.000 1.291 70 H CB -0.299 29.346 29.762 -0.195 0.000 1.369 70 H HN 0.315 nan 8.280 nan 0.000 0.492 71 W N 0.644 121.929 121.300 -0.025 0.000 2.338 71 W HA -0.135 4.858 4.660 0.556 0.000 0.304 71 W C 2.862 179.316 176.519 -0.109 0.000 1.212 71 W CA 1.689 58.948 57.345 -0.143 0.000 1.264 71 W CB -1.514 27.535 29.460 -0.685 0.000 1.142 71 W HN 0.470 nan 8.180 nan 0.000 0.512 72 S N -0.623 115.138 115.700 0.101 0.000 2.522 72 S HA -0.077 4.755 4.470 0.603 0.000 0.227 72 S C 1.414 176.185 174.600 0.285 0.000 0.986 72 S CA 1.510 59.882 58.200 0.287 0.000 0.929 72 S CB -0.512 62.903 63.200 0.358 0.000 0.769 72 S HN 0.255 nan 8.310 nan 0.000 0.529 73 T N -4.708 109.976 114.554 0.217 0.000 2.966 73 T HA 0.173 4.885 4.350 0.603 0.000 0.254 73 T C 1.301 176.066 174.700 0.107 0.000 0.961 73 T CA -0.249 61.942 62.100 0.151 0.000 0.915 73 T CB -0.770 68.189 68.868 0.150 0.000 1.186 73 T HN 0.512 nan 8.240 nan 0.000 0.505 74 W N 2.211 123.416 121.300 -0.159 0.000 2.379 74 W HA 0.222 5.257 4.660 0.626 0.000 0.307 74 W C -0.574 175.674 176.519 -0.453 0.000 1.200 74 W CA 0.464 57.625 57.345 -0.307 0.000 1.297 74 W CB 0.197 29.357 29.460 -0.500 0.000 1.140 74 W HN 0.067 nan 8.180 nan 0.000 0.507 75 I N 2.075 122.230 120.570 -0.692 0.000 2.498 75 I HA 0.201 4.733 4.170 0.603 0.000 0.290 75 I C 0.394 176.313 176.117 -0.330 0.000 1.032 75 I CA -0.246 60.554 61.300 -0.833 0.000 1.073 75 I CB 1.272 38.233 38.000 -1.732 0.000 1.251 75 I HN -0.194 nan 8.210 nan 0.000 0.426 76 T N 0.355 114.733 114.554 -0.294 0.000 2.742 76 T HA 0.374 5.086 4.350 0.603 0.000 0.282 76 T C 0.836 175.030 174.700 -0.843 0.000 1.025 76 T CA -0.574 61.244 62.100 -0.470 0.000 1.020 76 T CB 2.078 70.768 68.868 -0.298 0.000 1.317 76 T HN 0.603 nan 8.240 nan 0.000 0.538 77 E N -0.183 119.064 120.200 -1.587 0.000 2.171 77 E HA -0.235 4.477 4.350 0.603 0.000 0.197 77 E C 1.893 178.208 176.600 -0.474 0.000 0.997 77 E CA 1.316 56.953 56.400 -1.273 0.000 0.810 77 E CB -0.016 28.920 29.700 -1.274 0.000 0.738 77 E HN 0.481 nan 8.360 nan 0.000 0.467 78 Q N 0.668 120.250 119.800 -0.363 0.000 2.124 78 Q HA -0.176 4.526 4.340 0.603 0.000 0.202 78 Q C 1.732 177.645 176.000 -0.145 0.000 0.977 78 Q CA 1.153 56.840 55.803 -0.193 0.000 0.850 78 Q CB -0.268 28.384 28.738 -0.143 0.000 0.901 78 Q HN 0.462 nan 8.270 nan 0.000 0.429 79 D N -0.090 120.199 120.400 -0.185 0.000 2.106 79 D HA -0.159 4.843 4.640 0.603 0.000 0.191 79 D C 1.857 177.852 176.300 -0.508 0.000 0.997 79 D CA 1.004 54.849 54.000 -0.258 0.000 0.834 79 D CB -0.277 40.314 40.800 -0.348 0.000 0.956 79 D HN 0.213 nan 8.370 nan 0.000 0.448 80 F N 1.276 120.969 119.950 -0.430 0.000 2.134 80 F HA -0.148 4.739 4.527 0.599 0.000 0.299 80 F C 2.510 178.136 175.800 -0.290 0.000 1.097 80 F CA 1.097 58.878 58.000 -0.365 0.000 1.264 80 F CB -0.237 38.647 39.000 -0.194 0.000 1.001 80 F HN -0.150 nan 8.300 nan 0.000 0.479 81 K N 0.377 120.745 120.400 -0.053 0.000 2.032 81 K HA -0.235 4.447 4.320 0.603 0.000 0.209 81 K C 1.998 178.548 176.600 -0.083 0.000 1.048 81 K CA 1.766 58.015 56.287 -0.062 0.000 0.927 81 K CB -0.208 32.254 32.500 -0.062 0.000 0.712 81 K HN 0.282 nan 8.250 nan 0.000 0.441 82 Q N 0.201 119.949 119.800 -0.086 0.000 2.084 82 Q HA -0.143 4.559 4.340 0.603 0.000 0.202 82 Q C 2.203 178.137 176.000 -0.110 0.000 0.978 82 Q CA 1.836 57.642 55.803 0.004 0.000 0.844 82 Q CB -0.176 28.691 28.738 0.215 0.000 0.898 82 Q HN 0.373 nan 8.270 nan 0.000 0.426 83 I N 0.156 120.446 120.570 -0.466 0.000 2.163 83 I HA -0.320 4.212 4.170 0.603 0.000 0.243 83 I C 2.608 178.531 176.117 -0.324 0.000 1.085 83 I CA 1.106 62.005 61.300 -0.668 0.000 1.347 83 I CB -0.339 37.023 38.000 -1.062 0.000 1.044 83 I HN 0.185 nan 8.210 nan 0.000 0.408 84 S N 0.879 116.448 115.700 -0.219 0.000 2.356 84 S HA -0.201 4.631 4.470 0.603 0.000 0.223 84 S C 1.850 176.423 174.600 -0.044 0.000 1.032 84 S CA 1.781 59.919 58.200 -0.103 0.000 1.005 84 S CB -0.321 62.848 63.200 -0.052 0.000 0.867 84 S HN 0.401 nan 8.310 nan 0.000 0.449 85 N N 1.424 120.109 118.700 -0.026 0.000 2.149 85 N HA -0.026 5.075 4.740 0.603 0.000 0.188 85 N C 1.397 176.939 175.510 0.054 0.000 1.019 85 N CA 0.995 54.057 53.050 0.021 0.000 0.857 85 N CB -0.550 37.958 38.487 0.035 0.000 0.997 85 N HN 0.442 nan 8.380 nan 0.000 0.426 86 L N -0.683 120.576 121.223 0.061 0.000 2.610 86 L HA 0.146 4.848 4.340 0.603 0.000 0.232 86 L C 1.207 178.149 176.870 0.120 0.000 1.149 86 L CA 0.327 55.242 54.840 0.124 0.000 0.872 86 L CB -0.334 41.852 42.059 0.213 0.000 0.992 86 L HN 0.245 nan 8.230 nan 0.000 0.447 87 G N -0.081 108.757 108.800 0.063 0.000 2.157 87 G HA2 -0.239 4.083 3.960 0.603 0.000 0.239 87 G HA3 -0.239 4.083 3.960 0.603 0.000 0.239 87 G C 0.133 175.062 174.900 0.048 0.000 0.982 87 G CA -0.372 44.777 45.100 0.082 0.000 0.650 87 G HN 0.199 nan 8.290 nan 0.000 0.527 88 L N 0.522 121.718 121.223 -0.046 0.000 2.399 88 L HA 0.503 5.205 4.340 0.603 0.000 0.266 88 L C 1.192 177.985 176.870 -0.129 0.000 1.114 88 L CA -0.214 54.537 54.840 -0.148 0.000 0.804 88 L CB 1.016 42.878 42.059 -0.328 0.000 1.146 88 L HN 0.306 nan 8.230 nan 0.000 0.451 89 N N 0.670 119.294 118.700 -0.125 0.000 2.170 89 N HA 0.169 5.271 4.740 0.603 0.000 0.222 89 N C -0.620 174.849 175.510 -0.067 0.000 1.218 89 N CA -0.198 52.825 53.050 -0.045 0.000 0.889 89 N CB 0.606 39.137 38.487 0.073 0.000 1.083 89 N HN 0.409 nan 8.380 nan 0.000 0.520 90 F N 0.705 120.431 119.950 -0.373 0.000 2.672 90 F HA 0.579 5.467 4.527 0.602 0.000 0.311 90 F C -1.831 173.715 175.800 -0.424 0.000 1.113 90 F CA -1.056 56.678 58.000 -0.444 0.000 0.996 90 F CB 1.448 40.070 39.000 -0.630 0.000 1.286 90 F HN -0.031 nan 8.300 nan 0.000 0.441 91 V N 2.853 122.048 119.914 -1.199 0.000 2.789 91 V HA 0.708 5.190 4.120 0.603 0.000 0.311 91 V C -1.293 174.071 176.094 -1.217 0.000 1.073 91 V CA -0.952 60.781 62.300 -0.945 0.000 0.921 91 V CB 1.846 33.298 31.823 -0.618 0.000 1.009 91 V HN 1.046 nan 8.190 nan 0.000 0.426 92 R N 3.411 123.583 120.500 -0.547 0.000 2.393 92 R HA 0.745 5.447 4.340 0.603 0.000 0.310 92 R C -1.221 175.059 176.300 -0.033 0.000 0.968 92 R CA -0.753 55.249 56.100 -0.162 0.000 0.867 92 R CB 1.425 31.843 30.300 0.197 0.000 1.124 92 R HN 0.905 nan 8.270 nan 0.000 0.450 93 I N 6.976 127.581 120.570 0.059 0.000 2.428 93 I HA 0.319 4.851 4.170 0.603 0.000 0.279 93 I C -2.241 173.964 176.117 0.147 0.000 1.040 93 I CA -2.523 58.829 61.300 0.088 0.000 1.171 93 I CB 1.835 39.892 38.000 0.094 0.000 1.312 93 I HN 0.400 nan 8.210 nan 0.000 0.470 94 P HA 0.325 nan 4.420 nan 0.000 0.271 94 P C -0.663 176.720 177.300 0.139 0.000 1.216 94 P CA 0.001 63.157 63.100 0.092 0.000 0.776 94 P CB 1.221 32.768 31.700 -0.255 0.000 0.881 95 I N 0.963 121.598 120.570 0.109 0.000 2.827 95 I HA 0.630 5.162 4.170 0.603 0.000 0.298 95 I C -0.243 175.731 176.117 -0.238 0.000 1.235 95 I CA -0.826 60.456 61.300 -0.030 0.000 1.021 95 I CB 2.112 40.068 38.000 -0.074 0.000 1.259 95 I HN 0.406 nan 8.210 nan 0.000 0.427 96 G N 3.437 111.768 108.800 -0.781 0.000 2.476 96 G HA2 0.189 4.511 3.960 0.603 0.000 0.286 96 G HA3 0.189 4.511 3.960 0.603 0.000 0.286 96 G C 0.087 174.366 174.900 -1.034 0.000 1.177 96 G CA -0.126 44.090 45.100 -1.474 0.000 0.870 96 G HN 0.831 nan 8.290 nan 0.000 0.528 97 Y N -1.183 118.805 120.300 -0.521 0.000 2.256 97 Y HA -0.190 4.724 4.550 0.607 0.000 0.288 97 Y C 2.193 178.058 175.900 -0.057 0.000 1.155 97 Y CA 1.582 59.624 58.100 -0.097 0.000 1.203 97 Y CB -0.640 37.854 38.460 0.057 0.000 0.980 97 Y HN 0.680 nan 8.280 nan 0.000 0.530 98 W N 0.842 121.516 121.300 -1.045 0.000 2.525 98 W HA 0.165 4.950 4.660 0.208 0.000 0.259 98 W C 2.056 178.330 176.519 -0.408 0.000 1.253 98 W CA 0.794 57.662 57.345 -0.794 0.000 1.262 98 W CB -0.926 27.846 29.460 -1.146 0.000 1.122 98 W HN 0.118 nan 8.180 nan 0.000 0.607 99 A N 0.069 122.450 122.820 -0.731 0.000 2.070 99 A HA -0.038 4.644 4.320 0.603 0.000 0.220 99 A C 1.504 178.615 177.584 -0.788 0.000 1.159 99 A CA 1.452 53.004 52.037 -0.809 0.000 0.656 99 A CB -0.852 17.409 19.000 -1.232 0.000 0.800 99 A HN 0.444 nan 8.150 nan 0.000 0.453 100 F N -2.382 117.460 119.950 -0.180 0.000 2.557 100 F HA 0.318 5.201 4.527 0.594 0.000 0.278 100 F C 0.803 176.601 175.800 -0.004 0.000 1.051 100 F CA 0.260 58.207 58.000 -0.088 0.000 1.357 100 F CB 0.377 39.328 39.000 -0.081 0.000 1.104 100 F HN 0.184 nan 8.300 nan 0.000 0.654 101 Q N 0.889 120.839 119.800 0.250 0.000 2.289 101 Q HA 0.500 5.201 4.340 0.603 0.000 0.270 101 Q C -1.610 174.579 176.000 0.315 0.000 1.038 101 Q CA -0.187 55.767 55.803 0.251 0.000 0.812 101 Q CB 1.702 30.600 28.738 0.266 0.000 1.300 101 Q HN 0.192 nan 8.270 nan 0.000 0.427 102 L N 4.323 125.698 121.223 0.254 0.000 2.312 102 L HA 0.475 5.177 4.340 0.603 0.000 0.281 102 L C 0.064 177.122 176.870 0.314 0.000 1.070 102 L CA -0.834 54.194 54.840 0.313 0.000 0.805 102 L CB 0.718 42.907 42.059 0.217 0.000 1.174 102 L HN 0.579 nan 8.230 nan 0.000 0.434 103 L N 1.516 122.980 121.223 0.401 0.000 2.473 103 L HA 0.082 4.784 4.340 0.603 0.000 0.268 103 L C 0.160 177.136 176.870 0.177 0.000 1.215 103 L CA -0.548 54.447 54.840 0.258 0.000 0.823 103 L CB 0.107 42.322 42.059 0.261 0.000 1.099 103 L HN 0.530 nan 8.230 nan 0.000 0.483 104 D N 2.032 122.504 120.400 0.120 0.000 2.488 104 D HA -0.043 4.959 4.640 0.603 0.000 0.238 104 D C 0.693 177.040 176.300 0.078 0.000 1.138 104 D CA 0.492 54.542 54.000 0.083 0.000 0.873 104 D CB 0.213 41.049 40.800 0.059 0.000 1.183 104 D HN 0.543 nan 8.370 nan 0.000 0.458 105 N N 0.318 119.047 118.700 0.049 0.000 2.863 105 N HA -0.183 4.918 4.740 0.603 0.000 0.245 105 N C -0.608 174.902 175.510 -0.000 0.000 1.001 105 N CA 0.713 53.775 53.050 0.020 0.000 0.901 105 N CB -1.055 37.448 38.487 0.026 0.000 1.124 105 N HN 0.483 nan 8.380 nan 0.000 0.582 106 D N 1.173 121.602 120.400 0.047 0.000 2.488 106 D HA 0.061 5.063 4.640 0.603 0.000 0.238 106 D C -0.752 175.397 176.300 -0.251 0.000 1.138 106 D CA -0.765 53.213 54.000 -0.037 0.000 0.873 106 D CB 0.701 41.630 40.800 0.214 0.000 1.183 106 D HN 0.197 nan 8.370 nan 0.000 0.458 107 P HA -0.052 nan 4.420 nan 0.000 0.235 107 P C -0.023 177.011 177.300 -0.444 0.000 1.177 107 P CA 0.157 62.904 63.100 -0.588 0.000 0.785 107 P CB 0.200 31.354 31.700 -0.910 0.000 0.885 108 Y N 1.215 121.293 120.300 -0.369 0.000 2.652 108 Y HA 0.098 5.009 4.550 0.600 0.000 0.344 108 Y C 1.552 177.414 175.900 -0.063 0.000 1.254 108 Y CA -0.320 57.602 58.100 -0.296 0.000 1.480 108 Y CB -0.182 37.998 38.460 -0.467 0.000 1.345 108 Y HN -0.185 nan 8.280 nan 0.000 0.617 109 V N 0.062 120.128 119.914 0.254 0.000 2.881 109 V HA 0.614 5.096 4.120 0.603 0.000 0.316 109 V C -0.539 175.787 176.094 0.385 0.000 1.070 109 V CA -1.274 61.184 62.300 0.263 0.000 0.976 109 V CB 1.751 33.706 31.823 0.219 0.000 1.038 109 V HN 0.773 nan 8.190 nan 0.000 0.446 110 Q N 0.767 120.735 119.800 0.279 0.000 2.333 110 Q HA 0.778 5.480 4.340 0.603 0.000 0.266 110 Q C 0.679 176.770 176.000 0.152 0.000 1.053 110 Q CA -0.356 55.524 55.803 0.129 0.000 0.890 110 Q CB 1.934 30.678 28.738 0.011 0.000 1.337 110 Q HN 1.391 nan 8.270 nan 0.000 0.474 111 G N -0.257 108.440 108.800 -0.171 0.000 2.425 111 G HA2 -0.191 4.131 3.960 0.603 0.000 0.177 111 G HA3 -0.191 4.131 3.960 0.603 0.000 0.177 111 G C 0.556 175.060 174.900 -0.660 0.000 0.999 111 G CA -0.122 44.884 45.100 -0.157 0.000 0.723 111 G HN 0.465 nan 8.290 nan 0.000 0.491 112 Q N 0.722 119.819 119.800 -1.172 0.000 2.167 112 Q HA 0.170 4.872 4.340 0.603 0.000 0.202 112 Q C 2.622 177.847 176.000 -1.293 0.000 0.970 112 Q CA 1.679 56.489 55.803 -1.655 0.000 0.855 112 Q CB -0.314 27.337 28.738 -1.812 0.000 0.911 112 Q HN 0.462 nan 8.270 nan 0.000 0.438 113 V N 1.037 120.390 119.914 -0.934 0.000 2.392 113 V HA -0.347 4.135 4.120 0.603 0.000 0.249 113 V C 2.390 178.167 176.094 -0.527 0.000 1.059 113 V CA 2.198 64.090 62.300 -0.681 0.000 1.051 113 V CB -0.681 30.848 31.823 -0.489 0.000 0.658 113 V HN 0.501 nan 8.190 nan 0.000 0.455 114 Q N -0.882 118.615 119.800 -0.505 0.000 2.096 114 Q HA -0.256 4.446 4.340 0.603 0.000 0.204 114 Q C 2.139 177.765 176.000 -0.623 0.000 0.982 114 Q CA 2.318 57.815 55.803 -0.511 0.000 0.850 114 Q CB -0.221 28.192 28.738 -0.543 0.000 0.901 114 Q HN 0.734 nan 8.270 nan 0.000 0.422 115 Y N -0.150 119.875 120.300 -0.459 0.000 2.365 115 Y HA -0.109 4.804 4.550 0.606 0.000 0.293 115 Y C 2.003 177.670 175.900 -0.389 0.000 1.119 115 Y CA 0.683 58.584 58.100 -0.333 0.000 1.203 115 Y CB -0.231 38.093 38.460 -0.226 0.000 1.026 115 Y HN 0.202 nan 8.280 nan 0.000 0.549 116 L N 0.755 121.669 121.223 -0.514 0.000 2.013 116 L HA -0.238 4.464 4.340 0.603 0.000 0.212 116 L C 1.919 178.550 176.870 -0.398 0.000 1.073 116 L CA 1.997 56.586 54.840 -0.418 0.000 0.753 116 L CB -0.604 41.079 42.059 -0.628 0.000 0.890 116 L HN 0.210 nan 8.230 nan 0.000 0.432 117 E N -0.673 119.297 120.200 -0.385 0.000 2.106 117 E HA -0.216 4.495 4.350 0.603 0.000 0.192 117 E C 2.146 178.515 176.600 -0.385 0.000 0.984 117 E CA 1.126 57.351 56.400 -0.292 0.000 0.806 117 E CB -0.087 29.538 29.700 -0.124 0.000 0.750 117 E HN 0.525 nan 8.360 nan 0.000 0.458 118 K N 0.662 120.743 120.400 -0.531 0.000 2.057 118 K HA -0.113 4.569 4.320 0.603 0.000 0.207 118 K C 2.192 177.949 176.600 -1.404 0.000 1.049 118 K CA 1.084 56.819 56.287 -0.921 0.000 0.931 118 K CB -0.122 31.768 32.500 -1.017 0.000 0.714 118 K HN 0.038 nan 8.250 nan 0.000 0.440 119 A N 1.331 123.613 122.820 -0.897 0.000 1.933 119 A HA -0.134 4.547 4.320 0.603 0.000 0.218 119 A C 2.071 179.346 177.584 -0.514 0.000 1.175 119 A CA 1.254 52.968 52.037 -0.538 0.000 0.628 119 A CB -0.597 18.529 19.000 0.211 0.000 0.814 119 A HN 0.166 nan 8.150 nan 0.000 0.444 120 L N -0.885 120.098 121.223 -0.400 0.000 2.093 120 L HA -0.089 4.613 4.340 0.603 0.000 0.208 120 L C 2.779 179.540 176.870 -0.182 0.000 1.085 120 L CA 0.966 55.635 54.840 -0.284 0.000 0.755 120 L CB -0.771 41.041 42.059 -0.412 0.000 0.904 120 L HN 0.479 nan 8.230 nan 0.000 0.435 121 G N -0.673 107.982 108.800 -0.241 0.000 2.408 121 G HA2 -0.224 4.098 3.960 0.603 0.000 0.217 121 G HA3 -0.224 4.098 3.960 0.603 0.000 0.217 121 G C 1.148 175.984 174.900 -0.107 0.000 1.150 121 G CA 0.143 45.153 45.100 -0.150 0.000 0.776 121 G HN 0.260 nan 8.290 nan 0.000 0.542 122 W N 1.089 122.169 121.300 -0.367 0.000 2.388 122 W HA 0.203 5.222 4.660 0.598 0.000 0.294 122 W C 2.853 179.012 176.519 -0.601 0.000 1.212 122 W CA 0.450 57.476 57.345 -0.532 0.000 1.271 122 W CB -1.153 27.760 29.460 -0.911 0.000 1.126 122 W HN 0.316 nan 8.180 nan 0.000 0.535 123 A N 0.574 123.099 122.820 -0.493 0.000 1.902 123 A HA -0.218 4.464 4.320 0.603 0.000 0.217 123 A C 2.194 179.766 177.584 -0.020 0.000 1.181 123 A CA 2.108 54.058 52.037 -0.145 0.000 0.623 123 A CB -0.922 18.047 19.000 -0.052 0.000 0.818 123 A HN 0.264 nan 8.150 nan 0.000 0.443 124 R N -0.229 120.258 120.500 -0.022 0.000 2.083 124 R HA -0.144 4.558 4.340 0.603 0.000 0.237 124 R C 2.073 178.391 176.300 0.030 0.000 1.137 124 R CA 1.740 57.855 56.100 0.026 0.000 0.951 124 R CB -0.254 30.068 30.300 0.037 0.000 0.851 124 R HN 0.373 nan 8.270 nan 0.000 0.434 125 K N 0.089 120.506 120.400 0.029 0.000 2.160 125 K HA -0.114 4.567 4.320 0.603 0.000 0.206 125 K C 0.940 177.562 176.600 0.036 0.000 1.047 125 K CA 1.173 57.484 56.287 0.039 0.000 0.930 125 K CB -0.087 32.449 32.500 0.061 0.000 0.720 125 K HN 0.372 nan 8.250 nan 0.000 0.450 126 N N 0.858 119.585 118.700 0.044 0.000 2.238 126 N HA -0.040 5.062 4.740 0.603 0.000 0.222 126 N C -0.439 175.099 175.510 0.047 0.000 1.133 126 N CA -0.016 53.064 53.050 0.050 0.000 0.854 126 N CB 0.341 38.877 38.487 0.082 0.000 1.041 126 N HN 0.092 nan 8.380 nan 0.000 0.510 127 N N 1.009 119.737 118.700 0.047 0.000 2.725 127 N HA -0.180 4.922 4.740 0.603 0.000 0.251 127 N C -1.279 174.263 175.510 0.053 0.000 1.031 127 N CA 0.479 53.560 53.050 0.052 0.000 0.720 127 N CB -1.352 37.163 38.487 0.048 0.000 0.930 127 N HN 0.350 nan 8.380 nan 0.000 0.543 128 I N 0.686 121.287 120.570 0.052 0.000 2.441 128 I HA 0.420 4.951 4.170 0.603 0.000 0.295 128 I C 0.676 176.788 176.117 -0.007 0.000 0.994 128 I CA -0.925 60.385 61.300 0.018 0.000 1.144 128 I CB 1.396 39.431 38.000 0.059 0.000 1.314 128 I HN -0.021 nan 8.210 nan 0.000 0.445 129 R N 4.269 124.733 120.500 -0.061 0.000 2.607 129 R HA 0.781 5.482 4.340 0.603 0.000 0.261 129 R C -0.917 175.185 176.300 -0.330 0.000 1.051 129 R CA -0.885 55.170 56.100 -0.075 0.000 1.110 129 R CB 1.509 31.783 30.300 -0.043 0.000 1.158 129 R HN 0.315 nan 8.270 nan 0.000 0.543 130 V N 0.657 120.420 119.914 -0.252 0.000 2.888 130 V HA 0.373 4.855 4.120 0.603 0.000 0.309 130 V C -1.200 174.885 176.094 -0.014 0.000 1.114 130 V CA -0.945 61.111 62.300 -0.407 0.000 0.940 130 V CB 2.513 34.232 31.823 -0.172 0.000 1.021 130 V HN 0.549 nan 8.190 nan 0.000 0.426 131 W N 3.602 124.753 121.300 -0.248 0.000 2.520 131 W HA 0.670 5.685 4.660 0.592 0.000 0.323 131 W C -0.218 176.287 176.519 -0.023 0.000 1.062 131 W CA -1.600 55.773 57.345 0.047 0.000 1.215 131 W CB 1.210 30.824 29.460 0.256 0.000 1.340 131 W HN 0.335 nan 8.180 nan 0.000 0.516 132 I N 3.301 123.994 120.570 0.206 0.000 2.371 132 I HA 0.021 4.553 4.170 0.603 0.000 0.290 132 I C -0.033 176.179 176.117 0.158 0.000 1.028 132 I CA -0.030 61.332 61.300 0.103 0.000 1.345 132 I CB 0.792 38.780 38.000 -0.020 0.000 1.407 132 I HN 0.230 nan 8.210 nan 0.000 0.501 133 D N 7.352 127.869 120.400 0.194 0.000 2.425 133 D HA 0.216 5.218 4.640 0.603 0.000 0.240 133 D C -0.889 175.533 176.300 0.204 0.000 1.080 133 D CA -0.658 53.487 54.000 0.241 0.000 0.836 133 D CB 1.450 42.489 40.800 0.398 0.000 1.125 133 D HN 0.225 nan 8.370 nan 0.000 0.525 134 L N 4.782 126.089 121.223 0.140 0.000 2.515 134 L HA 0.221 4.923 4.340 0.603 0.000 0.281 134 L C 0.345 177.299 176.870 0.139 0.000 1.131 134 L CA 0.475 55.380 54.840 0.109 0.000 0.905 134 L CB 0.109 42.204 42.059 0.059 0.000 1.246 134 L HN 0.641 nan 8.230 nan 0.000 0.463 135 H N 2.758 121.851 119.070 0.038 0.000 2.563 135 H HA 0.458 5.332 4.556 0.530 0.000 0.264 135 H C 0.454 175.816 175.328 0.057 0.000 0.957 135 H CA 0.515 56.607 56.048 0.073 0.000 1.173 135 H CB 0.628 30.473 29.762 0.138 0.000 1.420 135 H HN 0.638 nan 8.280 nan 0.000 0.551 136 G N -0.476 108.390 108.800 0.110 0.000 2.753 136 G HA2 0.599 4.921 3.960 0.603 0.000 0.295 136 G HA3 0.599 4.921 3.960 0.603 0.000 0.295 136 G C -1.406 173.653 174.900 0.266 0.000 1.437 136 G CA -0.065 45.151 45.100 0.193 0.000 1.094 136 G HN 0.365 nan 8.290 nan 0.000 0.540 137 A N 3.384 126.275 122.820 0.118 0.000 2.311 137 A HA 0.990 5.671 4.320 0.603 0.000 0.334 137 A C -2.483 175.039 177.584 -0.103 0.000 1.139 137 A CA -1.750 50.280 52.037 -0.011 0.000 0.830 137 A CB 1.323 20.157 19.000 -0.278 0.000 1.234 137 A HN 0.491 nan 8.150 nan 0.000 0.483 138 P HA 0.201 nan 4.420 nan 0.000 0.265 138 P C 0.908 178.155 177.300 -0.089 0.000 1.193 138 P CA 1.747 64.532 63.100 -0.524 0.000 0.765 138 P CB 0.770 32.090 31.700 -0.633 0.000 0.823 139 G N 1.728 110.533 108.800 0.007 0.000 2.225 139 G HA2 -0.270 4.052 3.960 0.603 0.000 0.254 139 G HA3 -0.270 4.052 3.960 0.603 0.000 0.254 139 G C 0.171 175.058 174.900 -0.021 0.000 0.988 139 G CA 0.392 45.489 45.100 -0.004 0.000 0.625 139 G HN 0.980 nan 8.290 nan 0.000 0.527 140 S N -0.971 114.730 115.700 0.002 0.000 3.089 140 S HA -0.072 4.760 4.470 0.603 0.000 0.857 140 S C 1.092 175.623 174.600 -0.115 0.000 1.012 140 S CA 1.516 59.670 58.200 -0.076 0.000 1.286 140 S CB -0.498 62.596 63.200 -0.176 0.000 0.913 140 S HN 1.929 nan 8.310 nan 0.000 0.247 141 Q N 2.670 122.323 119.800 -0.245 0.000 2.403 141 Q HA 0.078 4.780 4.340 0.603 0.000 0.203 141 Q C 0.653 176.463 176.000 -0.317 0.000 0.932 141 Q CA 1.385 56.994 55.803 -0.323 0.000 0.945 141 Q CB -0.283 28.020 28.738 -0.726 0.000 1.045 141 Q HN 0.975 nan 8.270 nan 0.000 0.511 142 N N -1.796 116.636 118.700 -0.446 0.000 1.900 142 N HA 0.128 5.229 4.740 0.603 0.000 0.227 142 N C 0.889 175.954 175.510 -0.742 0.000 1.411 142 N CA 0.414 53.043 53.050 -0.701 0.000 0.780 142 N CB -0.143 37.517 38.487 -1.379 0.000 1.082 142 N HN 0.161 nan 8.380 nan 0.000 0.505 143 G N -0.127 108.220 108.800 -0.755 0.000 2.168 143 G HA2 -0.278 4.044 3.960 0.603 0.000 0.257 143 G HA3 -0.278 4.044 3.960 0.603 0.000 0.257 143 G C -0.555 174.240 174.900 -0.176 0.000 0.997 143 G CA 0.508 45.149 45.100 -0.766 0.000 0.708 143 G HN 0.266 nan 8.290 nan 0.000 0.520 144 F N 0.998 120.841 119.950 -0.179 0.000 2.371 144 F HA 0.402 5.273 4.527 0.574 0.000 0.329 144 F C 1.660 177.400 175.800 -0.099 0.000 1.107 144 F CA -1.469 56.447 58.000 -0.139 0.000 1.137 144 F CB 0.794 39.699 39.000 -0.158 0.000 1.214 144 F HN 0.136 nan 8.300 nan 0.000 0.536 145 D N 0.049 120.511 120.400 0.103 0.000 2.218 145 D HA -0.227 4.775 4.640 0.603 0.000 0.204 145 D C 0.990 177.373 176.300 0.138 0.000 0.976 145 D CA 1.437 55.472 54.000 0.059 0.000 0.853 145 D CB -0.968 39.805 40.800 -0.045 0.000 0.939 145 D HN 0.549 nan 8.370 nan 0.000 0.481 146 N N 0.278 119.078 118.700 0.167 0.000 2.571 146 N HA -0.115 4.987 4.740 0.603 0.000 0.189 146 N C 1.046 176.760 175.510 0.340 0.000 1.154 146 N CA 0.906 54.112 53.050 0.260 0.000 0.907 146 N CB -0.293 38.322 38.487 0.213 0.000 0.977 146 N HN 0.273 nan 8.380 nan 0.000 0.449 147 S N -2.523 113.324 115.700 0.245 0.000 2.558 147 S HA 0.364 5.196 4.470 0.603 0.000 0.217 147 S C 1.601 176.461 174.600 0.435 0.000 0.975 147 S CA 0.182 58.521 58.200 0.232 0.000 0.912 147 S CB -0.252 62.977 63.200 0.048 0.000 0.776 147 S HN 0.580 nan 8.310 nan 0.000 0.526 148 G N 0.405 109.443 108.800 0.397 0.000 2.284 148 G HA2 -0.187 4.135 3.960 0.603 0.000 0.216 148 G HA3 -0.187 4.135 3.960 0.603 0.000 0.216 148 G C -0.261 174.797 174.900 0.264 0.000 1.009 148 G CA 0.033 45.347 45.100 0.357 0.000 0.625 148 G HN 0.796 nan 8.290 nan 0.000 0.501 149 L N 1.654 122.986 121.223 0.182 0.000 2.485 149 L HA 0.683 5.385 4.340 0.603 0.000 0.260 149 L C 0.340 177.187 176.870 -0.037 0.000 0.998 149 L CA -0.744 54.128 54.840 0.053 0.000 0.883 149 L CB 1.188 43.234 42.059 -0.021 0.000 1.196 149 L HN 0.309 nan 8.230 nan 0.000 0.443 150 R N 3.200 123.690 120.500 -0.016 0.000 2.543 150 R HA 0.195 4.897 4.340 0.603 0.000 0.277 150 R C -0.165 176.053 176.300 -0.137 0.000 1.074 150 R CA 0.563 56.622 56.100 -0.068 0.000 1.076 150 R CB 0.407 30.678 30.300 -0.049 0.000 0.993 150 R HN 0.766 nan 8.270 nan 0.000 0.459 151 D N 0.371 120.645 120.400 -0.209 0.000 3.090 151 D HA -0.148 4.853 4.640 0.603 0.000 0.215 151 D C -1.008 175.133 176.300 -0.265 0.000 1.140 151 D CA 1.179 55.084 54.000 -0.157 0.000 0.937 151 D CB -0.992 39.806 40.800 -0.003 0.000 1.108 151 D HN 0.378 nan 8.370 nan 0.000 0.420 152 S N -0.930 114.466 115.700 -0.507 0.000 2.532 152 S HA 0.627 5.459 4.470 0.603 0.000 0.301 152 S C -0.297 173.889 174.600 -0.690 0.000 1.083 152 S CA -0.532 57.447 58.200 -0.368 0.000 1.025 152 S CB 1.408 64.481 63.200 -0.213 0.000 1.056 152 S HN 0.148 nan 8.310 nan 0.000 0.494 153 Y N 1.031 121.302 120.300 -0.048 0.000 2.555 153 Y HA 0.386 5.306 4.550 0.618 0.000 0.317 153 Y C 0.583 176.463 175.900 -0.033 0.000 0.928 153 Y CA -0.650 57.418 58.100 -0.054 0.000 1.116 153 Y CB 0.043 38.467 38.460 -0.060 0.000 1.169 153 Y HN 0.521 nan 8.280 nan 0.000 0.627 154 N N 0.124 118.850 118.700 0.043 0.000 2.275 154 N HA -0.004 5.097 4.740 0.603 0.000 0.236 154 N C 1.324 176.841 175.510 0.011 0.000 1.154 154 N CA 0.074 53.135 53.050 0.019 0.000 0.866 154 N CB 0.032 38.514 38.487 -0.008 0.000 1.093 154 N HN 0.430 nan 8.380 nan 0.000 0.515 155 F N 2.023 121.896 119.950 -0.129 0.000 2.250 155 F HA -0.095 4.801 4.527 0.615 0.000 0.301 155 F C 1.488 177.177 175.800 -0.185 0.000 1.077 155 F CA 1.617 59.506 58.000 -0.186 0.000 1.348 155 F CB 0.200 39.058 39.000 -0.236 0.000 1.040 155 F HN 0.032 nan 8.300 nan 0.000 0.509 156 Q N 0.166 119.740 119.800 -0.377 0.000 2.220 156 Q HA 0.109 4.810 4.340 0.603 0.000 0.205 156 Q C -0.423 175.423 176.000 -0.256 0.000 0.865 156 Q CA -0.268 55.254 55.803 -0.468 0.000 0.960 156 Q CB 0.019 28.555 28.738 -0.337 0.000 1.097 156 Q HN 0.289 nan 8.270 nan 0.000 0.493 157 N N 0.190 118.781 118.700 -0.181 0.000 2.466 157 N HA 0.362 5.464 4.740 0.603 0.000 0.294 157 N C 0.579 176.023 175.510 -0.110 0.000 1.129 157 N CA 0.722 53.703 53.050 -0.116 0.000 0.931 157 N CB 1.465 39.912 38.487 -0.067 0.000 1.193 157 N HN 0.222 nan 8.380 nan 0.000 0.500 158 G N 1.590 110.341 108.800 -0.082 0.000 2.596 158 G HA2 -0.310 4.012 3.960 0.603 0.000 0.295 158 G HA3 -0.310 4.012 3.960 0.603 0.000 0.295 158 G C -0.099 174.754 174.900 -0.079 0.000 1.240 158 G CA 0.400 45.461 45.100 -0.065 0.000 0.985 158 G HN 0.609 nan 8.290 nan 0.000 0.555 159 D N 1.518 121.879 120.400 -0.064 0.000 2.342 159 D HA 0.110 5.112 4.640 0.603 0.000 0.221 159 D C 2.000 178.250 176.300 -0.084 0.000 1.101 159 D CA 0.011 53.974 54.000 -0.061 0.000 0.837 159 D CB -0.145 40.636 40.800 -0.030 0.000 0.938 159 D HN 0.306 nan 8.370 nan 0.000 0.508 160 N N 0.319 118.948 118.700 -0.118 0.000 2.166 160 N HA -0.105 4.996 4.740 0.603 0.000 0.186 160 N C 1.660 177.072 175.510 -0.163 0.000 1.019 160 N CA 1.009 53.982 53.050 -0.128 0.000 0.856 160 N CB -0.243 38.177 38.487 -0.112 0.000 0.993 160 N HN 0.133 nan 8.380 nan 0.000 0.426 161 T N 1.014 115.365 114.554 -0.339 0.000 2.708 161 T HA -0.153 4.559 4.350 0.603 0.000 0.266 161 T C 1.931 176.611 174.700 -0.033 0.000 1.037 161 T CA 1.185 63.051 62.100 -0.390 0.000 1.146 161 T CB -0.180 68.334 68.868 -0.590 0.000 0.865 161 T HN 0.138 nan 8.240 nan 0.000 0.435 162 Q N 0.887 120.667 119.800 -0.034 0.000 2.084 162 Q HA -0.056 4.646 4.340 0.603 0.000 0.202 162 Q C 2.227 178.252 176.000 0.040 0.000 0.978 162 Q CA 1.275 57.095 55.803 0.028 0.000 0.844 162 Q CB -0.825 27.916 28.738 0.006 0.000 0.898 162 Q HN 0.382 nan 8.270 nan 0.000 0.426 163 V N -0.054 119.867 119.914 0.012 0.000 2.343 163 V HA -0.287 4.194 4.120 0.603 0.000 0.247 163 V C 2.127 178.247 176.094 0.044 0.000 1.051 163 V CA 2.194 64.504 62.300 0.016 0.000 1.036 163 V CB -1.003 30.809 31.823 -0.019 0.000 0.654 163 V HN 0.433 nan 8.190 nan 0.000 0.451 164 T N 0.465 115.071 114.554 0.086 0.000 2.708 164 T HA -0.138 4.574 4.350 0.603 0.000 0.266 164 T C 1.908 176.739 174.700 0.218 0.000 1.037 164 T CA 1.548 63.758 62.100 0.184 0.000 1.146 164 T CB -0.340 68.740 68.868 0.353 0.000 0.865 164 T HN 0.302 nan 8.240 nan 0.000 0.435 165 L N 1.025 122.411 121.223 0.272 0.000 2.079 165 L HA -0.172 4.530 4.340 0.603 0.000 0.210 165 L C 2.383 179.233 176.870 -0.033 0.000 1.081 165 L CA 1.485 56.398 54.840 0.122 0.000 0.752 165 L CB -0.746 41.396 42.059 0.139 0.000 0.896 165 L HN 0.390 nan 8.230 nan 0.000 0.433 166 N N -0.883 117.812 118.700 -0.008 0.000 2.142 166 N HA -0.145 4.957 4.740 0.603 0.000 0.186 166 N C 1.855 177.296 175.510 -0.116 0.000 1.023 166 N CA 0.886 53.908 53.050 -0.047 0.000 0.852 166 N CB -0.023 38.462 38.487 -0.002 0.000 0.998 166 N HN 0.037 nan 8.380 nan 0.000 0.424 167 V N 1.868 121.729 119.914 -0.087 0.000 2.295 167 V HA -0.212 4.269 4.120 0.603 0.000 0.246 167 V C 2.243 178.087 176.094 -0.418 0.000 1.049 167 V CA 1.426 63.621 62.300 -0.175 0.000 1.024 167 V CB -0.568 31.241 31.823 -0.024 0.000 0.648 167 V HN 0.300 nan 8.190 nan 0.000 0.447 168 L N -0.049 120.922 121.223 -0.420 0.000 2.043 168 L HA -0.267 4.434 4.340 0.603 0.000 0.212 168 L C 2.352 178.439 176.870 -1.305 0.000 1.075 168 L CA 2.111 56.432 54.840 -0.865 0.000 0.752 168 L CB -0.780 40.798 42.059 -0.801 0.000 0.891 168 L HN 0.392 nan 8.230 nan 0.000 0.432 169 N N -0.961 117.291 118.700 -0.747 0.000 2.149 169 N HA -0.169 4.933 4.740 0.603 0.000 0.188 169 N C 1.713 177.039 175.510 -0.306 0.000 1.019 169 N CA 1.765 54.571 53.050 -0.406 0.000 0.857 169 N CB -0.096 38.307 38.487 -0.140 0.000 0.997 169 N HN 0.208 nan 8.380 nan 0.000 0.426 170 T N 0.338 114.686 114.554 -0.344 0.000 2.708 170 T HA -0.037 4.675 4.350 0.603 0.000 0.266 170 T C 1.884 176.348 174.700 -0.393 0.000 1.037 170 T CA 0.843 62.759 62.100 -0.306 0.000 1.146 170 T CB -0.223 68.476 68.868 -0.283 0.000 0.865 170 T HN 0.197 nan 8.240 nan 0.000 0.435 171 I N 0.339 120.573 120.570 -0.560 0.000 2.286 171 I HA -0.140 4.392 4.170 0.603 0.000 0.248 171 I C 2.006 178.081 176.117 -0.070 0.000 1.115 171 I CA 1.128 62.214 61.300 -0.355 0.000 1.392 171 I CB -0.336 37.419 38.000 -0.409 0.000 1.065 171 I HN 0.154 nan 8.210 nan 0.000 0.418 172 F N 1.360 121.212 119.950 -0.163 0.000 2.134 172 F HA -0.166 4.725 4.527 0.606 0.000 0.299 172 F C 2.452 178.175 175.800 -0.128 0.000 1.097 172 F CA 1.204 59.130 58.000 -0.123 0.000 1.264 172 F CB -1.054 37.868 39.000 -0.131 0.000 1.001 172 F HN -0.019 nan 8.300 nan 0.000 0.479 173 K N 0.208 120.627 120.400 0.032 0.000 2.062 173 K HA -0.124 4.558 4.320 0.603 0.000 0.205 173 K C 2.033 178.553 176.600 -0.133 0.000 1.051 173 K CA 1.168 57.429 56.287 -0.044 0.000 0.941 173 K CB -0.130 32.334 32.500 -0.062 0.000 0.719 173 K HN 0.170 nan 8.250 nan 0.000 0.440 174 K N -0.361 119.851 120.400 -0.313 0.000 2.062 174 K HA -0.103 4.579 4.320 0.603 0.000 0.205 174 K C 1.194 177.490 176.600 -0.508 0.000 1.051 174 K CA 1.330 57.268 56.287 -0.581 0.000 0.941 174 K CB 0.112 31.899 32.500 -1.187 0.000 0.719 174 K HN 0.169 nan 8.250 nan 0.000 0.440 175 Y N -1.836 118.522 120.300 0.096 0.000 2.500 175 Y HA 0.274 5.187 4.550 0.605 0.000 0.246 175 Y C 1.637 177.612 175.900 0.125 0.000 1.146 175 Y CA -0.396 57.763 58.100 0.099 0.000 1.230 175 Y CB 0.713 39.131 38.460 -0.070 0.000 1.214 175 Y HN -0.009 nan 8.280 nan 0.000 0.526 176 G N -0.385 108.521 108.800 0.178 0.000 3.277 176 G HA2 0.401 4.723 3.960 0.603 0.000 0.243 176 G HA3 0.401 4.723 3.960 0.603 0.000 0.243 176 G C 0.708 175.652 174.900 0.073 0.000 1.107 176 G CA 0.397 45.563 45.100 0.110 0.000 0.771 176 G HN 0.393 nan 8.290 nan 0.000 0.544 177 G N 0.524 109.381 108.800 0.096 0.000 2.857 177 G HA2 0.342 4.664 3.960 0.603 0.000 0.217 177 G HA3 0.342 4.664 3.960 0.603 0.000 0.217 177 G C 0.907 175.843 174.900 0.060 0.000 1.357 177 G CA 0.094 45.225 45.100 0.052 0.000 1.033 177 G HN 0.217 nan 8.290 nan 0.000 0.571 178 N N -0.579 118.132 118.700 0.019 0.000 2.309 178 N HA -0.100 5.002 4.740 0.603 0.000 0.182 178 N C 1.535 177.022 175.510 -0.038 0.000 1.018 178 N CA 1.846 54.899 53.050 0.005 0.000 0.876 178 N CB -0.126 38.354 38.487 -0.011 0.000 0.972 178 N HN 0.653 nan 8.380 nan 0.000 0.434 179 E N -0.660 119.476 120.200 -0.106 0.000 2.097 179 E HA -0.204 4.508 4.350 0.603 0.000 0.196 179 E C 0.339 176.674 176.600 -0.442 0.000 1.000 179 E CA 1.251 57.453 56.400 -0.331 0.000 0.804 179 E CB -0.202 29.220 29.700 -0.463 0.000 0.740 179 E HN 0.610 nan 8.360 nan 0.000 0.454 180 Y N -0.363 119.970 120.300 0.055 0.000 2.696 180 Y HA 0.151 5.067 4.550 0.609 0.000 0.260 180 Y C 1.585 177.528 175.900 0.072 0.000 1.165 180 Y CA -0.120 58.021 58.100 0.069 0.000 1.189 180 Y CB 0.422 38.949 38.460 0.112 0.000 1.180 180 Y HN 0.011 nan 8.280 nan 0.000 0.538 181 S N -1.187 114.607 115.700 0.157 0.000 2.515 181 S HA -0.144 4.687 4.470 0.603 0.000 0.231 181 S C 1.267 175.951 174.600 0.139 0.000 0.987 181 S CA 1.100 59.387 58.200 0.144 0.000 0.936 181 S CB -0.203 63.058 63.200 0.102 0.000 0.766 181 S HN 0.547 nan 8.310 nan 0.000 0.528 182 D N 0.751 121.226 120.400 0.124 0.000 2.340 182 D HA 0.099 5.101 4.640 0.603 0.000 0.220 182 D C 1.343 177.722 176.300 0.132 0.000 1.039 182 D CA 0.114 54.183 54.000 0.116 0.000 0.866 182 D CB 0.108 40.956 40.800 0.081 0.000 0.913 182 D HN 0.461 nan 8.370 nan 0.000 0.523 183 V N -0.278 119.731 119.914 0.158 0.000 3.029 183 V HA 0.085 4.566 4.120 0.603 0.000 0.230 183 V C 0.779 176.944 176.094 0.118 0.000 1.254 183 V CA -0.036 62.342 62.300 0.129 0.000 1.276 183 V CB 0.965 32.876 31.823 0.147 0.000 1.080 183 V HN -0.051 nan 8.190 nan 0.000 0.495 184 V N 3.894 123.901 119.914 0.155 0.000 2.405 184 V HA 0.201 4.683 4.120 0.603 0.000 0.264 184 V C 0.795 177.016 176.094 0.211 0.000 1.048 184 V CA 0.395 62.788 62.300 0.155 0.000 0.966 184 V CB 0.732 32.641 31.823 0.143 0.000 1.015 184 V HN 0.557 nan 8.190 nan 0.000 0.477 185 I N 1.981 122.721 120.570 0.283 0.000 3.941 185 I HA 0.736 5.268 4.170 0.603 0.000 0.335 185 I C 0.653 177.049 176.117 0.466 0.000 1.402 185 I CA -0.052 61.463 61.300 0.359 0.000 1.112 185 I CB 0.483 38.652 38.000 0.282 0.000 1.043 185 I HN 0.574 nan 8.210 nan 0.000 0.395 186 G N 1.433 110.443 108.800 0.351 0.000 2.633 186 G HA2 0.544 4.866 3.960 0.603 0.000 0.299 186 G HA3 0.544 4.866 3.960 0.603 0.000 0.299 186 G C -1.638 173.228 174.900 -0.055 0.000 1.501 186 G CA -0.583 44.514 45.100 -0.006 0.000 0.887 186 G HN 0.108 nan 8.290 nan 0.000 0.561 187 I N 0.977 121.467 120.570 -0.134 0.000 2.389 187 I HA 0.356 4.888 4.170 0.603 0.000 0.288 187 I C -0.033 175.995 176.117 -0.148 0.000 0.999 187 I CA -0.615 60.660 61.300 -0.041 0.000 1.129 187 I CB 2.200 40.259 38.000 0.098 0.000 1.288 187 I HN 0.563 nan 8.210 nan 0.000 0.444 188 E N 6.038 126.172 120.200 -0.111 0.000 2.146 188 E HA 0.282 4.994 4.350 0.603 0.000 0.282 188 E C 0.511 177.097 176.600 -0.023 0.000 0.989 188 E CA -0.425 55.882 56.400 -0.155 0.000 0.799 188 E CB 1.109 30.766 29.700 -0.070 0.000 1.088 188 E HN 0.628 nan 8.360 nan 0.000 0.397 189 L N 3.921 125.118 121.223 -0.043 0.000 2.141 189 L HA 0.005 4.706 4.340 0.603 0.000 0.209 189 L C 0.419 177.429 176.870 0.233 0.000 1.094 189 L CA 0.632 55.529 54.840 0.096 0.000 0.763 189 L CB -0.149 41.953 42.059 0.071 0.000 0.908 189 L HN 0.479 nan 8.230 nan 0.000 0.437 190 L N -0.502 120.835 121.223 0.190 0.000 2.705 190 L HA 0.299 5.001 4.340 0.603 0.000 0.260 190 L C -0.793 176.089 176.870 0.020 0.000 0.921 190 L CA -0.429 54.488 54.840 0.128 0.000 0.948 190 L CB 1.236 43.410 42.059 0.191 0.000 1.427 190 L HN -0.107 nan 8.230 nan 0.000 0.432 191 N N 3.369 122.021 118.700 -0.081 0.000 2.497 191 N HA 0.221 5.323 4.740 0.603 0.000 0.268 191 N C -0.334 174.925 175.510 -0.419 0.000 1.171 191 N CA 0.663 53.584 53.050 -0.215 0.000 0.948 191 N CB 0.481 38.743 38.487 -0.374 0.000 1.069 191 N HN 0.641 nan 8.380 nan 0.000 0.460 192 E N 0.190 119.881 120.200 -0.848 0.000 2.199 192 E HA -0.196 4.516 4.350 0.603 0.000 0.208 192 E C -2.145 174.251 176.600 -0.339 0.000 1.310 192 E CA 0.034 56.005 56.400 -0.715 0.000 0.709 192 E CB -1.190 28.324 29.700 -0.311 0.000 1.127 192 E HN 0.605 nan 8.360 nan 0.000 0.354 193 P HA -0.056 nan 4.420 nan 0.000 0.264 193 P C -0.188 177.053 177.300 -0.099 0.000 1.193 193 P CA -0.073 62.911 63.100 -0.194 0.000 0.763 193 P CB 0.642 32.269 31.700 -0.122 0.000 0.810 194 L N 4.438 125.574 121.223 -0.144 0.000 2.375 194 L HA 0.316 5.018 4.340 0.603 0.000 0.276 194 L C 1.649 178.507 176.870 -0.020 0.000 1.162 194 L CA 0.281 55.073 54.840 -0.080 0.000 0.991 194 L CB -0.598 41.383 42.059 -0.130 0.000 1.315 194 L HN 0.538 nan 8.230 nan 0.000 0.431 195 G N 4.243 113.049 108.800 0.009 0.000 2.505 195 G HA2 -0.226 4.096 3.960 0.603 0.000 0.220 195 G HA3 -0.226 4.096 3.960 0.603 0.000 0.220 195 G C -0.747 174.134 174.900 -0.032 0.000 1.145 195 G CA 0.807 45.903 45.100 -0.008 0.000 0.761 195 G HN 0.592 nan 8.290 nan 0.000 0.571 196 P HA -0.036 nan 4.420 nan 0.000 0.221 196 P C 1.806 179.077 177.300 -0.049 0.000 1.145 196 P CA 1.564 64.644 63.100 -0.033 0.000 0.795 196 P CB -0.043 31.650 31.700 -0.012 0.000 0.775 197 V N -6.217 113.662 119.914 -0.058 0.000 3.528 197 V HA 0.250 4.732 4.120 0.603 0.000 0.294 197 V C 0.553 176.615 176.094 -0.054 0.000 1.404 197 V CA 0.119 62.365 62.300 -0.089 0.000 1.065 197 V CB -0.603 31.109 31.823 -0.185 0.000 0.904 197 V HN -0.147 nan 8.190 nan 0.000 0.435 198 L N 1.179 122.384 121.223 -0.029 0.000 2.358 198 L HA 0.524 5.226 4.340 0.603 0.000 0.268 198 L C 0.232 177.085 176.870 -0.028 0.000 1.032 198 L CA -0.614 54.216 54.840 -0.016 0.000 0.805 198 L CB 1.050 43.114 42.059 0.008 0.000 1.253 198 L HN 0.122 nan 8.230 nan 0.000 0.452 199 N N 1.811 120.490 118.700 -0.035 0.000 2.402 199 N HA 0.060 5.162 4.740 0.603 0.000 0.252 199 N C 0.571 176.066 175.510 -0.025 0.000 1.118 199 N CA -0.179 52.850 53.050 -0.034 0.000 0.945 199 N CB 1.033 39.493 38.487 -0.045 0.000 1.147 199 N HN 0.552 nan 8.380 nan 0.000 0.495 200 M N 1.771 121.363 119.600 -0.014 0.000 2.229 200 M HA -0.105 4.737 4.480 0.603 0.000 0.264 200 M C 0.836 177.141 176.300 0.008 0.000 1.063 200 M CA 1.004 56.305 55.300 0.002 0.000 1.114 200 M CB -0.628 31.979 32.600 0.011 0.000 1.387 200 M HN 0.453 nan 8.290 nan 0.000 0.420 201 D N 0.826 121.229 120.400 0.005 0.000 2.123 201 D HA -0.147 4.855 4.640 0.603 0.000 0.196 201 D C 2.010 178.324 176.300 0.024 0.000 0.992 201 D CA 1.289 55.298 54.000 0.016 0.000 0.833 201 D CB -0.110 40.697 40.800 0.012 0.000 0.954 201 D HN 0.385 nan 8.370 nan 0.000 0.455 202 K N -0.102 120.297 120.400 -0.002 0.000 2.103 202 K HA -0.072 4.610 4.320 0.603 0.000 0.204 202 K C 2.039 178.640 176.600 0.001 0.000 1.052 202 K CA 0.188 56.468 56.287 -0.012 0.000 0.945 202 K CB -0.084 32.375 32.500 -0.068 0.000 0.722 202 K HN 0.026 nan 8.250 nan 0.000 0.443 203 L N 2.079 123.284 121.223 -0.029 0.000 2.046 203 L HA -0.171 4.531 4.340 0.603 0.000 0.208 203 L C 1.799 178.591 176.870 -0.130 0.000 1.077 203 L CA 1.822 56.605 54.840 -0.094 0.000 0.747 203 L CB -0.198 41.787 42.059 -0.125 0.000 0.896 203 L HN -0.008 nan 8.230 nan 0.000 0.432 204 K N -1.055 119.342 120.400 -0.005 0.000 2.026 204 K HA -0.248 4.434 4.320 0.603 0.000 0.208 204 K C 2.175 178.960 176.600 0.308 0.000 1.048 204 K CA 1.610 57.938 56.287 0.069 0.000 0.929 204 K CB -0.239 32.245 32.500 -0.027 0.000 0.713 204 K HN 0.265 nan 8.250 nan 0.000 0.439 205 Q N 0.652 120.587 119.800 0.225 0.000 2.096 205 Q HA -0.182 4.520 4.340 0.603 0.000 0.204 205 Q C 1.773 177.926 176.000 0.255 0.000 0.982 205 Q CA 1.539 57.482 55.803 0.234 0.000 0.850 205 Q CB -0.374 28.454 28.738 0.150 0.000 0.901 205 Q HN 0.329 nan 8.270 nan 0.000 0.422 206 F N -0.413 119.585 119.950 0.079 0.000 2.095 206 F HA -0.204 4.684 4.527 0.601 0.000 0.298 206 F C 1.452 177.420 175.800 0.279 0.000 1.104 206 F CA 1.352 59.418 58.000 0.110 0.000 1.232 206 F CB -0.425 38.602 39.000 0.045 0.000 0.987 206 F HN 0.107 nan 8.300 nan 0.000 0.475 207 F N 0.082 120.121 119.950 0.148 0.000 2.171 207 F HA -0.127 4.758 4.527 0.597 0.000 0.300 207 F C 2.192 178.049 175.800 0.096 0.000 1.090 207 F CA 0.990 59.011 58.000 0.035 0.000 1.293 207 F CB -1.412 37.766 39.000 0.298 0.000 1.013 207 F HN 0.124 nan 8.300 nan 0.000 0.486 208 L N 0.250 121.734 121.223 0.435 0.000 2.072 208 L HA -0.125 4.577 4.340 0.603 0.000 0.205 208 L C 1.906 178.871 176.870 0.159 0.000 1.079 208 L CA 1.774 56.760 54.840 0.244 0.000 0.752 208 L CB -1.041 41.170 42.059 0.253 0.000 0.906 208 L HN -0.089 nan 8.230 nan 0.000 0.436 209 D N -0.191 120.279 120.400 0.117 0.000 2.104 209 D HA -0.163 4.839 4.640 0.603 0.000 0.194 209 D C 2.108 178.426 176.300 0.030 0.000 0.994 209 D CA 1.538 55.575 54.000 0.063 0.000 0.830 209 D CB -0.585 40.252 40.800 0.061 0.000 0.959 209 D HN 0.498 nan 8.370 nan 0.000 0.452 210 G N -0.433 108.341 108.800 -0.044 0.000 2.421 210 G HA2 -0.309 4.013 3.960 0.603 0.000 0.216 210 G HA3 -0.309 4.013 3.960 0.603 0.000 0.216 210 G C 1.630 176.514 174.900 -0.026 0.000 1.171 210 G CA 0.797 45.925 45.100 0.046 0.000 0.775 210 G HN 0.331 nan 8.290 nan 0.000 0.543 211 Y N 2.016 122.222 120.300 -0.157 0.000 2.128 211 Y HA -0.184 4.727 4.550 0.601 0.000 0.284 211 Y C 2.707 178.449 175.900 -0.263 0.000 1.154 211 Y CA 2.203 60.141 58.100 -0.270 0.000 1.149 211 Y CB -0.197 38.111 38.460 -0.253 0.000 0.976 211 Y HN 0.129 nan 8.280 nan 0.000 0.505 212 N N -0.394 118.246 118.700 -0.101 0.000 2.188 212 N HA -0.187 4.914 4.740 0.603 0.000 0.184 212 N C 2.168 177.560 175.510 -0.198 0.000 1.018 212 N CA 1.390 54.363 53.050 -0.129 0.000 0.858 212 N CB -0.666 37.844 38.487 0.039 0.000 0.989 212 N HN 0.422 nan 8.380 nan 0.000 0.426 213 S N 0.752 116.379 115.700 -0.122 0.000 2.368 213 S HA -0.076 4.756 4.470 0.603 0.000 0.225 213 S C 1.890 176.349 174.600 -0.235 0.000 1.030 213 S CA 0.651 58.826 58.200 -0.042 0.000 0.999 213 S CB -0.284 63.039 63.200 0.204 0.000 0.844 213 S HN 0.219 nan 8.310 nan 0.000 0.459 214 L N 2.129 122.924 121.223 -0.713 0.000 2.027 214 L HA 0.082 4.784 4.340 0.603 0.000 0.206 214 L C 2.523 179.021 176.870 -0.619 0.000 1.074 214 L CA 1.753 55.918 54.840 -1.126 0.000 0.745 214 L CB -0.746 40.355 42.059 -1.597 0.000 0.898 214 L HN 0.186 nan 8.230 nan 0.000 0.433 215 R N -0.573 119.548 120.500 -0.632 0.000 2.115 215 R HA -0.127 4.574 4.340 0.603 0.000 0.230 215 R C 2.172 178.336 176.300 -0.227 0.000 1.111 215 R CA 0.970 56.800 56.100 -0.449 0.000 0.976 215 R CB -0.730 29.252 30.300 -0.530 0.000 0.870 215 R HN 0.572 nan 8.270 nan 0.000 0.445 216 Q N 0.731 120.413 119.800 -0.196 0.000 2.181 216 Q HA -0.131 4.570 4.340 0.603 0.000 0.205 216 Q C 1.535 177.492 176.000 -0.073 0.000 0.980 216 Q CA 2.132 57.878 55.803 -0.095 0.000 0.862 216 Q CB -0.102 28.598 28.738 -0.064 0.000 0.905 216 Q HN 0.447 nan 8.270 nan 0.000 0.429 217 T N -3.896 110.599 114.554 -0.098 0.000 3.113 217 T HA 0.127 4.839 4.350 0.603 0.000 0.263 217 T C 1.256 175.925 174.700 -0.052 0.000 1.143 217 T CA 1.101 63.165 62.100 -0.060 0.000 1.090 217 T CB 0.029 68.868 68.868 -0.048 0.000 0.922 217 T HN 0.471 nan 8.240 nan 0.000 0.521 218 G N 0.528 109.292 108.800 -0.060 0.000 2.175 218 G HA2 -0.240 4.081 3.960 0.603 0.000 0.244 218 G HA3 -0.240 4.081 3.960 0.603 0.000 0.244 218 G C 0.180 175.066 174.900 -0.024 0.000 0.982 218 G CA 0.222 45.308 45.100 -0.024 0.000 0.641 218 G HN 0.960 nan 8.290 nan 0.000 0.527 219 S N -0.155 115.493 115.700 -0.087 0.000 2.548 219 S HA 0.466 5.298 4.470 0.603 0.000 0.277 219 S C 1.527 176.068 174.600 -0.098 0.000 1.315 219 S CA 0.436 58.578 58.200 -0.097 0.000 1.050 219 S CB 1.430 64.521 63.200 -0.182 0.000 0.918 219 S HN 1.582 nan 8.310 nan 0.000 0.497 220 V N 2.309 122.221 119.914 -0.004 0.000 3.483 220 V HA 0.342 4.823 4.120 0.603 0.000 0.301 220 V C 0.588 176.660 176.094 -0.035 0.000 1.389 220 V CA -0.315 62.024 62.300 0.065 0.000 1.101 220 V CB -0.703 31.308 31.823 0.313 0.000 0.971 220 V HN 0.736 nan 8.190 nan 0.000 0.434 221 T N 4.121 118.628 114.554 -0.079 0.000 2.928 221 T HA 0.265 4.977 4.350 0.603 0.000 0.305 221 T C -2.342 172.285 174.700 -0.122 0.000 1.035 221 T CA -0.048 62.031 62.100 -0.034 0.000 1.145 221 T CB 0.789 69.635 68.868 -0.036 0.000 0.963 221 T HN 0.340 nan 8.240 nan 0.000 0.545 222 P HA 0.142 nan 4.420 nan 0.000 0.268 222 P C -0.681 176.492 177.300 -0.210 0.000 1.205 222 P CA -0.309 62.742 63.100 -0.082 0.000 0.771 222 P CB 0.417 32.142 31.700 0.042 0.000 0.858 223 V N 5.483 125.241 119.914 -0.261 0.000 2.461 223 V HA 0.157 4.639 4.120 0.603 0.000 0.275 223 V C 0.422 176.282 176.094 -0.390 0.000 1.047 223 V CA -0.097 62.028 62.300 -0.292 0.000 0.955 223 V CB 0.427 32.134 31.823 -0.192 0.000 0.988 223 V HN 0.355 nan 8.190 nan 0.000 0.471 224 I N 6.293 126.570 120.570 -0.489 0.000 2.330 224 I HA 0.402 4.934 4.170 0.603 0.000 0.289 224 I C -0.181 175.579 176.117 -0.594 0.000 1.001 224 I CA -0.668 60.245 61.300 -0.646 0.000 1.193 224 I CB 1.402 38.790 38.000 -1.020 0.000 1.345 224 I HN 0.320 nan 8.210 nan 0.000 0.461 225 I N 5.712 125.870 120.570 -0.687 0.000 2.321 225 I HA 0.202 4.734 4.170 0.603 0.000 0.291 225 I C 0.614 176.254 176.117 -0.796 0.000 0.998 225 I CA -0.422 60.301 61.300 -0.962 0.000 1.227 225 I CB 0.630 37.980 38.000 -1.084 0.000 1.368 225 I HN 0.503 nan 8.210 nan 0.000 0.466 226 H N 6.213 124.889 119.070 -0.657 0.000 2.707 226 H HA 0.011 4.936 4.556 0.615 0.000 0.359 226 H C 0.436 175.484 175.328 -0.468 0.000 1.113 226 H CA 0.082 55.862 56.048 -0.448 0.000 1.422 226 H CB 1.491 31.093 29.762 -0.267 0.000 1.443 226 H HN 0.630 nan 8.280 nan 0.000 0.591 227 D N 3.015 122.768 120.400 -1.079 0.000 2.378 227 D HA -0.040 4.962 4.640 0.603 0.000 0.227 227 D C 1.081 177.462 176.300 0.135 0.000 1.012 227 D CA 0.662 54.418 54.000 -0.406 0.000 0.905 227 D CB -0.365 40.319 40.800 -0.193 0.000 0.895 227 D HN 0.674 nan 8.370 nan 0.000 0.532 228 A N -0.666 122.261 122.820 0.178 0.000 2.826 228 A HA -0.004 4.677 4.320 0.603 0.000 0.274 228 A C 1.472 179.163 177.584 0.177 0.000 1.443 228 A CA 1.421 53.650 52.037 0.319 0.000 0.833 228 A CB -2.160 17.066 19.000 0.377 0.000 1.023 228 A HN 1.648 nan 8.150 nan 0.000 0.600 229 A N -3.335 119.573 122.820 0.147 0.000 2.887 229 A HA -0.156 4.525 4.320 0.603 0.000 0.257 229 A C 0.374 177.957 177.584 -0.001 0.000 1.372 229 A CA 1.878 53.965 52.037 0.084 0.000 0.879 229 A CB -1.690 17.382 19.000 0.120 0.000 1.082 229 A HN 1.582 nan 8.150 nan 0.000 0.703 230 Q N -0.448 119.331 119.800 -0.034 0.000 2.249 230 Q HA 0.545 5.246 4.340 0.603 0.000 0.226 230 Q C 0.934 176.895 176.000 -0.066 0.000 0.983 230 Q CA 0.054 55.743 55.803 -0.191 0.000 0.930 230 Q CB 0.966 29.343 28.738 -0.601 0.000 1.193 230 Q HN 1.232 nan 8.270 nan 0.000 0.508 231 V N -1.622 118.280 119.914 -0.019 0.000 3.096 231 V HA 0.230 4.712 4.120 0.603 0.000 0.306 231 V C 0.269 176.462 176.094 0.165 0.000 1.088 231 V CA -0.597 61.754 62.300 0.085 0.000 1.129 231 V CB -0.252 31.662 31.823 0.153 0.000 1.014 231 V HN 0.531 nan 8.190 nan 0.000 0.486 232 F N 2.641 122.710 119.950 0.198 0.000 2.629 232 F HA 0.422 5.313 4.527 0.606 0.000 0.377 232 F C 1.754 177.701 175.800 0.244 0.000 1.101 232 F CA 1.958 60.083 58.000 0.208 0.000 1.301 232 F CB 0.354 39.452 39.000 0.164 0.000 1.062 232 F HN 1.129 nan 8.300 nan 0.000 0.583 233 G N 2.402 111.528 108.800 0.544 0.000 2.199 233 G HA2 -0.424 3.897 3.960 0.603 0.000 0.254 233 G HA3 -0.424 3.897 3.960 0.603 0.000 0.254 233 G C 0.760 175.835 174.900 0.291 0.000 0.982 233 G CA 0.478 45.806 45.100 0.379 0.000 0.632 233 G HN 0.762 nan 8.290 nan 0.000 0.529 234 Y N 0.111 120.478 120.300 0.112 0.000 2.224 234 Y HA 0.054 4.967 4.550 0.605 0.000 0.289 234 Y C 2.192 177.927 175.900 -0.274 0.000 1.146 234 Y CA 2.343 60.345 58.100 -0.163 0.000 1.182 234 Y CB -0.134 38.099 38.460 -0.379 0.000 0.983 234 Y HN 0.360 nan 8.280 nan 0.000 0.524 235 W N 0.519 122.011 121.300 0.320 0.000 3.345 235 W HA 0.110 5.133 4.660 0.606 0.000 0.282 235 W C 1.564 178.282 176.519 0.332 0.000 1.302 235 W CA -0.120 57.390 57.345 0.275 0.000 1.724 235 W CB -0.242 29.371 29.460 0.255 0.000 1.104 235 W HN -0.012 nan 8.180 nan 0.000 0.694 236 N N 1.272 120.193 118.700 0.369 0.000 2.289 236 N HA -0.162 4.940 4.740 0.603 0.000 0.184 236 N C 1.230 176.842 175.510 0.170 0.000 1.016 236 N CA 1.461 54.672 53.050 0.268 0.000 0.872 236 N CB -0.495 38.082 38.487 0.150 0.000 0.973 236 N HN 0.334 nan 8.380 nan 0.000 0.433 237 N N -0.622 118.174 118.700 0.159 0.000 2.270 237 N HA -0.009 5.093 4.740 0.603 0.000 0.198 237 N C -0.509 175.129 175.510 0.214 0.000 1.117 237 N CA -0.241 52.874 53.050 0.108 0.000 0.845 237 N CB -0.328 38.176 38.487 0.028 0.000 0.980 237 N HN 0.062 nan 8.380 nan 0.000 0.486 238 F N 1.369 121.434 119.950 0.192 0.000 2.495 238 F HA 0.471 5.359 4.527 0.602 0.000 0.327 238 F C 0.268 176.195 175.800 0.212 0.000 1.103 238 F CA -1.472 56.660 58.000 0.220 0.000 0.949 238 F CB 0.908 40.167 39.000 0.432 0.000 1.142 238 F HN -0.046 nan 8.300 nan 0.000 0.457 239 L N 4.152 124.995 121.223 -0.634 0.000 3.664 239 L HA -0.214 4.488 4.340 0.603 0.000 0.560 239 L C -0.343 176.418 176.870 -0.182 0.000 1.285 239 L CA 0.733 55.200 54.840 -0.621 0.000 0.864 239 L CB -1.888 39.686 42.059 -0.809 0.000 1.512 239 L HN 0.850 nan 8.230 nan 0.000 0.853 240 T N -4.472 109.977 114.554 -0.176 0.000 2.940 240 T HA 0.593 5.305 4.350 0.603 0.000 0.288 240 T C 1.150 175.781 174.700 -0.115 0.000 1.033 240 T CA -0.487 61.537 62.100 -0.128 0.000 1.033 240 T CB 2.381 71.182 68.868 -0.111 0.000 1.079 240 T HN -0.089 nan 8.240 nan 0.000 0.496 241 V N 1.617 121.464 119.914 -0.112 0.000 2.324 241 V HA -0.169 4.313 4.120 0.603 0.000 0.250 241 V C 3.114 179.177 176.094 -0.051 0.000 1.060 241 V CA 2.519 64.782 62.300 -0.063 0.000 1.042 241 V CB -1.523 30.245 31.823 -0.092 0.000 0.650 241 V HN 1.094 nan 8.190 nan 0.000 0.450 242 A N -0.732 122.050 122.820 -0.064 0.000 2.076 242 A HA -0.188 4.494 4.320 0.603 0.000 0.220 242 A C 1.914 179.476 177.584 -0.037 0.000 1.160 242 A CA 1.590 53.599 52.037 -0.046 0.000 0.653 242 A CB -0.271 18.702 19.000 -0.045 0.000 0.801 242 A HN 0.547 nan 8.150 nan 0.000 0.455 243 E N -1.287 118.884 120.200 -0.048 0.000 2.465 243 E HA 0.255 4.967 4.350 0.603 0.000 0.195 243 E C 1.038 177.626 176.600 -0.019 0.000 1.028 243 E CA 0.464 56.838 56.400 -0.044 0.000 0.899 243 E CB -0.251 29.402 29.700 -0.079 0.000 1.032 243 E HN 0.712 nan 8.360 nan 0.000 0.468 244 G N 1.983 110.790 108.800 0.012 0.000 2.179 244 G HA2 -0.336 3.985 3.960 0.603 0.000 0.257 244 G HA3 -0.336 3.985 3.960 0.603 0.000 0.257 244 G C 0.108 175.138 174.900 0.218 0.000 1.010 244 G CA 0.314 45.471 45.100 0.095 0.000 0.736 244 G HN 0.307 nan 8.290 nan 0.000 0.513 245 Q N 0.037 119.868 119.800 0.051 0.000 2.347 245 Q HA 0.575 5.277 4.340 0.603 0.000 0.262 245 Q C 0.279 176.249 176.000 -0.051 0.000 0.980 245 Q CA -0.789 54.915 55.803 -0.165 0.000 0.867 245 Q CB 1.229 29.610 28.738 -0.596 0.000 1.242 245 Q HN 0.597 nan 8.270 nan 0.000 0.453 246 W N 1.196 122.486 121.300 -0.016 0.000 3.029 246 W HA 0.478 5.502 4.660 0.607 0.000 0.339 246 W C -0.720 175.844 176.519 0.075 0.000 1.198 246 W CA -1.265 56.066 57.345 -0.023 0.000 1.148 246 W CB 0.449 29.904 29.460 -0.007 0.000 1.451 246 W HN 0.550 nan 8.180 nan 0.000 0.564 247 N N 0.506 119.262 118.700 0.092 0.000 2.696 247 N HA -0.161 4.941 4.740 0.603 0.000 0.256 247 N C -1.305 174.164 175.510 -0.069 0.000 1.031 247 N CA 0.703 53.799 53.050 0.076 0.000 0.730 247 N CB -1.252 37.203 38.487 -0.053 0.000 0.894 247 N HN 0.387 nan 8.380 nan 0.000 0.544 248 V N 0.402 120.270 119.914 -0.076 0.000 2.540 248 V HA 0.658 5.140 4.120 0.603 0.000 0.302 248 V C 0.291 176.315 176.094 -0.117 0.000 1.035 248 V CA -0.770 61.431 62.300 -0.166 0.000 0.873 248 V CB 2.426 34.106 31.823 -0.238 0.000 0.992 248 V HN -0.001 nan 8.190 nan 0.000 0.428 249 V N 4.888 124.656 119.914 -0.242 0.000 2.656 249 V HA 0.522 5.004 4.120 0.603 0.000 0.307 249 V C -0.363 175.536 176.094 -0.325 0.000 1.051 249 V CA -0.729 61.460 62.300 -0.185 0.000 0.893 249 V CB 2.304 33.952 31.823 -0.292 0.000 0.999 249 V HN 0.582 nan 8.190 nan 0.000 0.426 250 V N 2.820 122.589 119.914 -0.242 0.000 2.439 250 V HA 0.373 4.855 4.120 0.603 0.000 0.282 250 V C -0.366 175.501 176.094 -0.379 0.000 1.039 250 V CA -0.356 61.689 62.300 -0.425 0.000 0.913 250 V CB 1.794 33.391 31.823 -0.377 0.000 0.983 250 V HN 0.956 nan 8.190 nan 0.000 0.460 251 D N 3.389 123.520 120.400 -0.447 0.000 2.329 251 D HA 0.253 5.255 4.640 0.603 0.000 0.232 251 D C -0.436 175.564 176.300 -0.500 0.000 1.088 251 D CA -0.185 53.694 54.000 -0.201 0.000 0.835 251 D CB 0.424 41.242 40.800 0.030 0.000 1.078 251 D HN 0.511 nan 8.370 nan 0.000 0.495 252 H N 2.861 121.859 119.070 -0.121 0.000 2.472 252 H HA 0.351 5.269 4.556 0.603 0.000 0.338 252 H C -0.216 174.962 175.328 -0.249 0.000 1.133 252 H CA -0.259 55.577 56.048 -0.354 0.000 1.216 252 H CB 1.017 30.623 29.762 -0.260 0.000 1.497 252 H HN 0.531 nan 8.280 nan 0.000 0.500 253 H N 1.869 120.719 119.070 -0.368 0.000 2.529 253 H HA 0.370 5.284 4.556 0.597 0.000 0.348 253 H C -0.285 174.585 175.328 -0.763 0.000 1.152 253 H CA -0.754 55.089 56.048 -0.343 0.000 1.202 253 H CB 1.718 31.526 29.762 0.077 0.000 1.562 253 H HN 0.526 nan 8.280 nan 0.000 0.515 254 H N 2.425 121.190 119.070 -0.509 0.000 2.877 254 H HA 0.206 5.125 4.556 0.606 0.000 0.347 254 H C -1.331 173.582 175.328 -0.692 0.000 1.042 254 H CA -0.419 55.181 56.048 -0.745 0.000 1.276 254 H CB 1.309 30.195 29.762 -1.459 0.000 1.681 254 H HN 0.623 nan 8.280 nan 0.000 0.521 255 Y N -0.063 120.491 120.300 0.423 0.000 2.625 255 Y HA 0.244 5.155 4.550 0.602 0.000 0.338 255 Y C 0.458 176.747 175.900 0.648 0.000 1.123 255 Y CA -0.762 57.685 58.100 0.579 0.000 1.046 255 Y CB 1.844 40.622 38.460 0.530 0.000 1.299 255 Y HN 0.432 nan 8.280 nan 0.000 0.464 256 Q N 0.969 121.183 119.800 0.691 0.000 2.158 256 Q HA 0.260 4.961 4.340 0.603 0.000 0.306 256 Q C 0.165 176.320 176.000 0.257 0.000 0.878 256 Q CA -0.023 56.081 55.803 0.502 0.000 1.136 256 Q CB 1.113 30.148 28.738 0.494 0.000 1.253 256 Q HN 0.631 nan 8.270 nan 0.000 0.441 257 V N -4.443 115.527 119.914 0.093 0.000 3.398 257 V HA 0.315 4.796 4.120 0.603 0.000 0.298 257 V C 0.594 176.532 176.094 -0.260 0.000 1.496 257 V CA 0.102 62.303 62.300 -0.165 0.000 1.044 257 V CB -0.272 31.337 31.823 -0.357 0.000 0.880 257 V HN 0.209 nan 8.190 nan 0.000 0.443 258 F N 2.793 122.868 119.950 0.209 0.000 2.668 258 F HA 0.587 5.480 4.527 0.609 0.000 0.297 258 F C 0.930 176.826 175.800 0.161 0.000 1.124 258 F CA 0.282 58.368 58.000 0.144 0.000 1.353 258 F CB 0.596 39.645 39.000 0.083 0.000 0.992 258 F HN 0.372 nan 8.300 nan 0.000 0.524 259 S N -1.987 113.881 115.700 0.280 0.000 2.570 259 S HA 0.544 5.375 4.470 0.603 0.000 0.270 259 S C 0.761 175.461 174.600 0.166 0.000 1.149 259 S CA -0.405 57.925 58.200 0.216 0.000 0.837 259 S CB 1.128 64.446 63.200 0.196 0.000 1.124 259 S HN 0.092 nan 8.310 nan 0.000 0.465 260 G N 0.882 109.759 108.800 0.128 0.000 2.440 260 G HA2 0.036 4.358 3.960 0.603 0.000 0.218 260 G HA3 0.036 4.358 3.960 0.603 0.000 0.218 260 G C 1.300 176.249 174.900 0.081 0.000 1.154 260 G CA 0.926 46.081 45.100 0.092 0.000 0.767 260 G HN 1.212 nan 8.290 nan 0.000 0.552 261 G N 0.425 109.275 108.800 0.084 0.000 2.418 261 G HA2 -0.134 4.188 3.960 0.603 0.000 0.217 261 G HA3 -0.134 4.188 3.960 0.603 0.000 0.217 261 G C 1.654 176.598 174.900 0.074 0.000 1.158 261 G CA 1.133 46.273 45.100 0.068 0.000 0.771 261 G HN 0.528 nan 8.290 nan 0.000 0.545 262 E N -0.210 120.068 120.200 0.129 0.000 2.107 262 E HA 0.068 4.780 4.350 0.603 0.000 0.191 262 E C 2.575 179.284 176.600 0.182 0.000 0.982 262 E CA 0.161 56.659 56.400 0.163 0.000 0.809 262 E CB -0.112 29.740 29.700 0.254 0.000 0.756 262 E HN 0.364 nan 8.360 nan 0.000 0.459 263 L N 1.022 122.354 121.223 0.182 0.000 2.083 263 L HA -0.184 4.518 4.340 0.603 0.000 0.209 263 L C 2.612 179.571 176.870 0.149 0.000 1.083 263 L CA 1.302 56.273 54.840 0.219 0.000 0.752 263 L CB -0.515 41.665 42.059 0.202 0.000 0.899 263 L HN 0.194 nan 8.230 nan 0.000 0.433 264 S N -0.193 115.535 115.700 0.047 0.000 2.465 264 S HA -0.150 4.681 4.470 0.603 0.000 0.241 264 S C 1.080 175.621 174.600 -0.097 0.000 1.000 264 S CA 0.212 58.400 58.200 -0.020 0.000 0.964 264 S CB -0.462 62.724 63.200 -0.023 0.000 0.763 264 S HN 0.322 nan 8.310 nan 0.000 0.512 265 R N 2.906 123.270 120.500 -0.228 0.000 2.640 265 R HA 0.168 4.870 4.340 0.603 0.000 0.270 265 R C 0.366 176.422 176.300 -0.406 0.000 1.024 265 R CA 0.226 56.057 56.100 -0.448 0.000 1.085 265 R CB 0.005 29.797 30.300 -0.846 0.000 0.963 265 R HN 0.680 nan 8.270 nan 0.000 0.426 266 N N 1.649 120.190 118.700 -0.264 0.000 2.381 266 N HA -0.046 5.056 4.740 0.603 0.000 0.254 266 N C 0.672 176.090 175.510 -0.153 0.000 1.264 266 N CA -0.397 52.563 53.050 -0.151 0.000 0.942 266 N CB 0.388 38.812 38.487 -0.105 0.000 1.190 266 N HN 0.560 nan 8.380 nan 0.000 0.495 267 I N -0.164 120.368 120.570 -0.064 0.000 2.394 267 I HA -0.154 4.378 4.170 0.603 0.000 0.251 267 I C 1.205 177.264 176.117 -0.096 0.000 1.136 267 I CA 1.263 62.534 61.300 -0.049 0.000 1.425 267 I CB -0.708 37.215 38.000 -0.127 0.000 1.079 267 I HN 0.493 nan 8.210 nan 0.000 0.425 268 N N 0.981 119.615 118.700 -0.110 0.000 2.149 268 N HA -0.181 4.921 4.740 0.603 0.000 0.188 268 N C 1.444 176.882 175.510 -0.119 0.000 1.019 268 N CA 1.637 54.621 53.050 -0.110 0.000 0.857 268 N CB -0.420 38.010 38.487 -0.095 0.000 0.997 268 N HN 0.423 nan 8.380 nan 0.000 0.426 269 D N -0.375 119.933 120.400 -0.153 0.000 2.162 269 D HA -0.059 4.943 4.640 0.603 0.000 0.203 269 D C 1.787 177.972 176.300 -0.193 0.000 0.967 269 D CA 0.760 54.654 54.000 -0.177 0.000 0.840 269 D CB -0.272 40.402 40.800 -0.210 0.000 0.972 269 D HN 0.356 nan 8.370 nan 0.000 0.482 270 H N 0.198 119.160 119.070 -0.179 0.000 2.353 270 H HA -0.005 4.913 4.556 0.603 0.000 0.300 270 H C 2.318 177.531 175.328 -0.191 0.000 1.090 270 H CA 0.706 56.614 56.048 -0.233 0.000 1.327 270 H CB -0.140 29.370 29.762 -0.420 0.000 1.383 270 H HN 0.210 nan 8.280 nan 0.000 0.508 271 I N 0.176 120.723 120.570 -0.037 0.000 2.315 271 I HA -0.213 4.319 4.170 0.603 0.000 0.248 271 I C 2.424 178.447 176.117 -0.158 0.000 1.117 271 I CA 0.788 62.041 61.300 -0.078 0.000 1.404 271 I CB -0.107 37.831 38.000 -0.103 0.000 1.071 271 I HN 0.053 nan 8.210 nan 0.000 0.419 272 S N 0.202 115.816 115.700 -0.143 0.000 2.368 272 S HA -0.143 4.689 4.470 0.603 0.000 0.225 272 S C 2.111 176.602 174.600 -0.180 0.000 1.030 272 S CA 1.207 59.326 58.200 -0.135 0.000 0.999 272 S CB -0.285 62.854 63.200 -0.101 0.000 0.844 272 S HN 0.228 nan 8.310 nan 0.000 0.459 273 V N 1.915 121.681 119.914 -0.246 0.000 2.343 273 V HA -0.187 4.295 4.120 0.603 0.000 0.247 273 V C 2.632 178.185 176.094 -0.903 0.000 1.051 273 V CA 1.642 63.694 62.300 -0.414 0.000 1.036 273 V CB -1.190 30.430 31.823 -0.338 0.000 0.654 273 V HN 0.539 nan 8.190 nan 0.000 0.451 274 A N -0.863 121.440 122.820 -0.863 0.000 1.877 274 A HA -0.262 4.420 4.320 0.603 0.000 0.216 274 A C 2.381 179.711 177.584 -0.424 0.000 1.186 274 A CA 2.242 53.723 52.037 -0.926 0.000 0.620 274 A CB -1.164 17.538 19.000 -0.497 0.000 0.822 274 A HN 0.592 nan 8.150 nan 0.000 0.443 275 c N -0.774 117.656 118.600 -0.284 0.000 2.413 275 c HA -0.118 4.814 4.570 0.603 0.000 0.276 275 c C 2.675 176.810 174.090 0.076 0.000 1.236 275 c CA 1.429 57.667 56.329 -0.152 0.000 1.735 275 c CB -1.703 40.664 42.510 -0.238 0.000 2.031 275 c HN 0.814 nan 8.230 nan 0.000 0.474 276 N N -0.439 118.313 118.700 0.086 0.000 2.223 276 N HA -0.126 4.976 4.740 0.603 0.000 0.185 276 N C 1.632 177.303 175.510 0.269 0.000 1.016 276 N CA 1.247 54.462 53.050 0.276 0.000 0.863 276 N CB -0.196 38.384 38.487 0.154 0.000 0.983 276 N HN 0.547 nan 8.380 nan 0.000 0.429 277 W N 0.713 122.079 121.300 0.109 0.000 2.321 277 W HA 0.057 5.081 4.660 0.608 0.000 0.306 277 W C 2.377 178.853 176.519 -0.072 0.000 1.217 277 W CA 1.216 58.588 57.345 0.044 0.000 1.257 277 W CB -1.424 27.998 29.460 -0.063 0.000 1.145 277 W HN 0.194 nan 8.180 nan 0.000 0.509 278 G N -0.849 108.079 108.800 0.214 0.000 2.414 278 G HA2 -0.246 4.076 3.960 0.603 0.000 0.215 278 G HA3 -0.246 4.076 3.960 0.603 0.000 0.215 278 G C 1.432 176.370 174.900 0.063 0.000 1.188 278 G CA 0.894 46.001 45.100 0.012 0.000 0.783 278 G HN 0.261 nan 8.290 nan 0.000 0.537 279 W N 1.265 122.728 121.300 0.271 0.000 2.318 279 W HA -0.054 4.968 4.660 0.603 0.000 0.313 279 W C 2.453 178.976 176.519 0.007 0.000 1.221 279 W CA 0.805 58.285 57.345 0.225 0.000 1.266 279 W CB -0.038 29.530 29.460 0.180 0.000 1.150 279 W HN 0.132 nan 8.180 nan 0.000 0.496 280 D N -0.158 120.263 120.400 0.035 0.000 2.117 280 D HA -0.124 4.877 4.640 0.603 0.000 0.198 280 D C 2.228 178.207 176.300 -0.534 0.000 0.982 280 D CA 1.720 55.510 54.000 -0.351 0.000 0.828 280 D CB -0.942 39.415 40.800 -0.737 0.000 0.967 280 D HN 0.118 nan 8.370 nan 0.000 0.464 281 A N 0.971 123.393 122.820 -0.664 0.000 1.978 281 A HA -0.227 4.455 4.320 0.603 0.000 0.220 281 A C 2.084 179.678 177.584 0.017 0.000 1.170 281 A CA 1.825 53.753 52.037 -0.182 0.000 0.636 281 A CB -0.412 18.650 19.000 0.103 0.000 0.810 281 A HN 0.074 nan 8.150 nan 0.000 0.448 282 K N 0.287 120.671 120.400 -0.027 0.000 2.209 282 K HA -0.077 4.605 4.320 0.603 0.000 0.204 282 K C 1.684 178.301 176.600 0.029 0.000 1.048 282 K CA 1.647 57.889 56.287 -0.076 0.000 0.940 282 K CB -0.177 32.212 32.500 -0.185 0.000 0.729 282 K HN 0.528 nan 8.250 nan 0.000 0.451 283 K N 0.461 120.905 120.400 0.073 0.000 2.366 283 K HA 0.008 4.689 4.320 0.603 0.000 0.198 283 K C -0.050 176.621 176.600 0.118 0.000 1.044 283 K CA 0.322 56.669 56.287 0.099 0.000 0.973 283 K CB 0.168 32.732 32.500 0.108 0.000 0.767 283 K HN 0.265 nan 8.250 nan 0.000 0.475 284 E N 0.552 120.847 120.200 0.158 0.000 2.390 284 E HA -0.020 4.691 4.350 0.603 0.000 0.261 284 E C 0.880 177.575 176.600 0.159 0.000 1.076 284 E CA -0.033 56.502 56.400 0.225 0.000 0.905 284 E CB 1.152 31.074 29.700 0.370 0.000 0.984 284 E HN 0.104 nan 8.360 nan 0.000 0.427 285 S N 1.648 117.422 115.700 0.122 0.000 2.446 285 S HA -0.033 4.799 4.470 0.603 0.000 0.225 285 S C 0.725 175.256 174.600 -0.115 0.000 1.016 285 S CA 0.231 58.415 58.200 -0.026 0.000 0.943 285 S CB 0.045 63.179 63.200 -0.109 0.000 0.786 285 S HN 0.447 nan 8.310 nan 0.000 0.508 286 H N -0.130 118.984 119.070 0.073 0.000 2.495 286 H HA 0.210 5.129 4.556 0.605 0.000 0.350 286 H C -0.166 175.248 175.328 0.143 0.000 1.202 286 H CA -0.682 55.371 56.048 0.009 0.000 1.322 286 H CB 0.246 30.026 29.762 0.030 0.000 1.544 286 H HN 0.324 nan 8.280 nan 0.000 0.565 287 W N 2.185 123.587 121.300 0.170 0.000 2.274 287 W HA -0.045 4.976 4.660 0.601 0.000 0.345 287 W C 0.492 177.078 176.519 0.111 0.000 1.265 287 W CA 0.151 57.569 57.345 0.121 0.000 1.293 287 W CB -0.702 28.765 29.460 0.012 0.000 1.175 287 W HN 0.676 nan 8.180 nan 0.000 0.577 288 N N -0.397 118.537 118.700 0.390 0.000 2.405 288 N HA 0.651 5.753 4.740 0.603 0.000 0.274 288 N C -2.168 173.529 175.510 0.311 0.000 1.170 288 N CA -0.870 52.358 53.050 0.297 0.000 0.848 288 N CB 1.933 40.647 38.487 0.378 0.000 1.629 288 N HN -0.016 nan 8.380 nan 0.000 0.481 289 V N 0.023 120.107 119.914 0.285 0.000 2.841 289 V HA 0.797 5.278 4.120 0.603 0.000 0.310 289 V C -0.356 175.863 176.094 0.207 0.000 1.090 289 V CA -0.995 61.453 62.300 0.246 0.000 0.930 289 V CB 1.844 33.817 31.823 0.251 0.000 1.014 289 V HN 1.004 nan 8.190 nan 0.000 0.425 290 A N 2.616 125.465 122.820 0.048 0.000 2.671 290 A HA 0.529 5.210 4.320 0.603 0.000 0.306 290 A C 1.340 178.993 177.584 0.116 0.000 1.473 290 A CA 0.392 52.335 52.037 -0.155 0.000 1.155 290 A CB -0.207 18.078 19.000 -1.192 0.000 1.123 290 A HN 1.227 nan 8.150 nan 0.000 0.545 291 G N 0.429 109.418 108.800 0.315 0.000 2.813 291 G HA2 0.297 4.619 3.960 0.603 0.000 0.209 291 G HA3 0.297 4.619 3.960 0.603 0.000 0.209 291 G C 0.495 175.569 174.900 0.291 0.000 1.150 291 G CA 0.905 46.242 45.100 0.395 0.000 0.785 291 G HN 0.854 nan 8.290 nan 0.000 0.535 292 S N -0.337 115.437 115.700 0.124 0.000 2.563 292 S HA 0.612 5.443 4.470 0.603 0.000 0.279 292 S C -1.850 172.805 174.600 0.092 0.000 1.155 292 S CA -0.838 57.386 58.200 0.040 0.000 0.928 292 S CB 0.786 63.682 63.200 -0.508 0.000 1.107 292 S HN 0.542 nan 8.310 nan 0.000 0.462 293 W N 1.902 123.184 121.300 -0.030 0.000 2.986 293 W HA 0.652 5.676 4.660 0.607 0.000 0.345 293 W C -1.235 175.288 176.519 0.008 0.000 1.191 293 W CA -0.259 56.998 57.345 -0.146 0.000 1.170 293 W CB 0.161 29.667 29.460 0.076 0.000 1.438 293 W HN 1.082 nan 8.180 nan 0.000 0.567 294 S N -0.510 115.229 115.700 0.066 0.000 2.790 294 S HA 0.724 5.556 4.470 0.603 0.000 0.292 294 S C -0.081 174.525 174.600 0.011 0.000 1.197 294 S CA -0.045 57.783 58.200 -0.619 0.000 0.851 294 S CB 1.183 63.847 63.200 -0.893 0.000 1.217 294 S HN 1.476 nan 8.310 nan 0.000 0.526 295 A N -0.109 122.769 122.820 0.097 0.000 2.275 295 A HA 0.721 5.403 4.320 0.603 0.000 0.212 295 A C 1.149 178.821 177.584 0.147 0.000 1.201 295 A CA 0.377 52.554 52.037 0.233 0.000 0.843 295 A CB -1.151 18.014 19.000 0.276 0.000 0.873 295 A HN 1.530 nan 8.150 nan 0.000 0.492 296 A N -0.014 122.691 122.820 -0.192 0.000 2.522 296 A HA 0.452 5.134 4.320 0.603 0.000 0.256 296 A C 0.641 178.167 177.584 -0.096 0.000 1.086 296 A CA 0.046 51.927 52.037 -0.259 0.000 0.763 296 A CB -0.202 18.421 19.000 -0.629 0.000 1.024 296 A HN 0.461 nan 8.150 nan 0.000 0.502 297 L N 2.471 123.550 121.223 -0.240 0.000 2.693 297 L HA 0.175 4.876 4.340 0.603 0.000 0.235 297 L C 1.015 177.678 176.870 -0.345 0.000 1.127 297 L CA 0.608 55.175 54.840 -0.454 0.000 0.914 297 L CB -0.057 41.628 42.059 -0.623 0.000 1.193 297 L HN 0.914 nan 8.230 nan 0.000 0.502 298 T N -5.025 109.341 114.554 -0.313 0.000 2.864 298 T HA 0.266 4.978 4.350 0.603 0.000 0.299 298 T C -0.452 174.140 174.700 -0.180 0.000 1.166 298 T CA -0.689 61.169 62.100 -0.403 0.000 1.007 298 T CB 2.021 70.376 68.868 -0.854 0.000 1.219 298 T HN 0.077 nan 8.240 nan 0.000 0.506 299 D N -0.129 120.203 120.400 -0.113 0.000 2.722 299 D HA 0.169 5.171 4.640 0.603 0.000 0.239 299 D C 1.127 177.425 176.300 -0.003 0.000 1.249 299 D CA -0.491 53.473 54.000 -0.060 0.000 0.830 299 D CB -1.016 39.736 40.800 -0.079 0.000 1.025 299 D HN 0.491 nan 8.370 nan 0.000 0.486 300 c N 0.467 119.055 118.600 -0.020 0.000 2.448 300 c HA 0.312 5.244 4.570 0.603 0.000 0.280 300 c C 1.590 175.710 174.090 0.049 0.000 1.398 300 c CA 0.207 56.540 56.329 0.006 0.000 1.774 300 c CB -1.140 41.334 42.510 -0.060 0.000 1.888 300 c HN 0.589 nan 8.230 nan 0.000 0.519 301 A N 1.420 124.308 122.820 0.112 0.000 2.540 301 A HA 0.163 4.845 4.320 0.603 0.000 0.239 301 A C 0.440 178.045 177.584 0.036 0.000 1.061 301 A CA 0.242 52.360 52.037 0.136 0.000 0.758 301 A CB 0.058 19.208 19.000 0.250 0.000 0.991 301 A HN 0.625 nan 8.150 nan 0.000 0.502 302 K N 2.365 122.761 120.400 -0.006 0.000 2.472 302 K HA -0.005 4.677 4.320 0.603 0.000 0.280 302 K C -0.493 176.102 176.600 -0.009 0.000 1.028 302 K CA 0.233 56.423 56.287 -0.162 0.000 1.045 302 K CB -0.028 32.238 32.500 -0.390 0.000 0.902 302 K HN 0.750 nan 8.250 nan 0.000 0.478 303 W N 2.279 123.552 121.300 -0.044 0.000 2.869 303 W HA -0.274 4.749 4.660 0.606 0.000 0.285 303 W C 0.837 177.255 176.519 -0.169 0.000 1.098 303 W CA 0.566 57.853 57.345 -0.096 0.000 0.571 303 W CB -2.334 27.083 29.460 -0.073 0.000 2.131 303 W HN 0.713 nan 8.180 nan 0.000 1.367 304 L N 1.747 122.924 121.223 -0.075 0.000 2.081 304 L HA -0.180 4.522 4.340 0.603 0.000 0.212 304 L C 1.908 178.570 176.870 -0.346 0.000 1.080 304 L CA 2.700 57.233 54.840 -0.510 0.000 0.754 304 L CB -0.553 41.185 42.059 -0.535 0.000 0.893 304 L HN -0.048 nan 8.230 nan 0.000 0.433 305 N N 0.135 118.698 118.700 -0.228 0.000 2.398 305 N HA 0.221 5.323 4.740 0.603 0.000 0.188 305 N C 0.575 175.913 175.510 -0.286 0.000 1.122 305 N CA 0.885 53.756 53.050 -0.298 0.000 0.866 305 N CB 0.437 38.597 38.487 -0.545 0.000 0.970 305 N HN 0.502 nan 8.380 nan 0.000 0.462 306 G N -0.591 108.089 108.800 -0.200 0.000 2.362 306 G HA2 -0.097 4.224 3.960 0.603 0.000 0.656 306 G HA3 -0.097 4.224 3.960 0.603 0.000 0.656 306 G C -0.904 173.847 174.900 -0.248 0.000 1.376 306 G CA -0.954 44.025 45.100 -0.202 0.000 0.971 306 G HN -0.054 nan 8.290 nan 0.000 0.636 307 V N 1.606 121.196 119.914 -0.540 0.000 2.788 307 V HA 0.243 4.725 4.120 0.603 0.000 0.307 307 V C 1.465 177.321 176.094 -0.398 0.000 1.069 307 V CA 1.613 63.304 62.300 -1.015 0.000 1.173 307 V CB 1.091 32.316 31.823 -0.995 0.000 0.925 307 V HN 1.798 nan 8.190 nan 0.000 0.492 308 N N 2.390 121.014 118.700 -0.127 0.000 2.741 308 N HA -0.190 4.911 4.740 0.603 0.000 0.250 308 N C -0.137 175.426 175.510 0.089 0.000 1.115 308 N CA 1.174 54.277 53.050 0.087 0.000 0.724 308 N CB -0.557 37.935 38.487 0.008 0.000 1.090 308 N HN 0.827 nan 8.380 nan 0.000 0.558 309 R N -0.936 119.613 120.500 0.082 0.000 2.686 309 R HA 0.701 5.403 4.340 0.603 0.000 0.286 309 R C 0.875 177.172 176.300 -0.005 0.000 0.969 309 R CA -0.366 55.725 56.100 -0.015 0.000 0.898 309 R CB 1.467 31.570 30.300 -0.327 0.000 1.183 309 R HN 0.118 nan 8.270 nan 0.000 0.456 310 G N 0.447 109.267 108.800 0.033 0.000 2.543 310 G HA2 0.578 4.900 3.960 0.603 0.000 0.267 310 G HA3 0.578 4.900 3.960 0.603 0.000 0.267 310 G C -0.989 173.919 174.900 0.015 0.000 1.406 310 G CA -0.534 44.606 45.100 0.067 0.000 1.048 310 G HN 0.590 nan 8.290 nan 0.000 0.548 311 A N -1.101 121.777 122.820 0.097 0.000 2.317 311 A HA 0.567 5.249 4.320 0.603 0.000 0.327 311 A C 1.216 178.920 177.584 0.200 0.000 1.178 311 A CA -0.589 51.520 52.037 0.120 0.000 0.817 311 A CB 1.158 20.226 19.000 0.112 0.000 1.189 311 A HN 0.639 nan 8.150 nan 0.000 0.489 312 R N 0.796 121.439 120.500 0.239 0.000 2.120 312 R HA -0.167 4.535 4.340 0.603 0.000 0.234 312 R C 1.321 177.704 176.300 0.138 0.000 1.123 312 R CA 1.834 58.062 56.100 0.213 0.000 0.975 312 R CB -0.297 30.135 30.300 0.219 0.000 0.866 312 R HN 0.878 nan 8.270 nan 0.000 0.446 313 Y N 2.473 122.772 120.300 -0.001 0.000 2.274 313 Y HA -0.207 4.705 4.550 0.604 0.000 0.290 313 Y C 1.515 177.306 175.900 -0.181 0.000 1.145 313 Y CA 1.769 59.817 58.100 -0.086 0.000 1.203 313 Y CB 0.110 38.512 38.460 -0.097 0.000 0.984 313 Y HN 0.153 nan 8.280 nan 0.000 0.533 314 E N -1.098 119.088 120.200 -0.024 0.000 2.496 314 E HA 0.293 5.005 4.350 0.603 0.000 0.202 314 E C 0.952 177.642 176.600 0.150 0.000 1.021 314 E CA 0.249 56.607 56.400 -0.070 0.000 1.015 314 E CB 0.005 29.775 29.700 0.116 0.000 1.102 314 E HN 0.324 nan 8.360 nan 0.000 0.452 315 G N 0.633 109.484 108.800 0.085 0.000 2.246 315 G HA2 -0.265 4.057 3.960 0.603 0.000 0.273 315 G HA3 -0.265 4.057 3.960 0.603 0.000 0.273 315 G C 0.493 175.481 174.900 0.147 0.000 1.055 315 G CA 0.128 45.310 45.100 0.136 0.000 0.851 315 G HN 0.678 nan 8.290 nan 0.000 0.500 316 A N -1.005 121.914 122.820 0.165 0.000 2.610 316 A HA 0.691 5.373 4.320 0.603 0.000 0.291 316 A C -0.237 177.506 177.584 0.265 0.000 1.116 316 A CA 0.280 52.425 52.037 0.180 0.000 0.963 316 A CB 0.708 19.806 19.000 0.163 0.000 1.220 316 A HN 1.560 nan 8.150 nan 0.000 0.530 317 Y N -1.282 119.064 120.300 0.077 0.000 2.521 317 Y HA 0.425 5.338 4.550 0.606 0.000 0.328 317 Y C -0.241 175.702 175.900 0.071 0.000 1.151 317 Y CA -0.509 57.636 58.100 0.075 0.000 1.054 317 Y CB 1.306 39.817 38.460 0.085 0.000 1.338 317 Y HN 0.269 nan 8.280 nan 0.000 0.453 318 D N 3.196 123.254 120.400 -0.571 0.000 3.012 318 D HA -0.250 4.751 4.640 0.603 0.000 0.222 318 D C -0.016 176.197 176.300 -0.144 0.000 1.167 318 D CA 1.791 55.516 54.000 -0.458 0.000 0.854 318 D CB -1.015 39.548 40.800 -0.394 0.000 1.107 318 D HN 0.768 nan 8.370 nan 0.000 0.421 319 N N -2.558 116.095 118.700 -0.079 0.000 2.708 319 N HA -0.230 4.872 4.740 0.603 0.000 0.251 319 N C 0.207 175.722 175.510 0.008 0.000 1.123 319 N CA 1.281 54.320 53.050 -0.019 0.000 0.739 319 N CB -1.591 36.881 38.487 -0.025 0.000 1.113 319 N HN 0.679 nan 8.380 nan 0.000 0.561 320 A N 0.902 123.737 122.820 0.026 0.000 2.445 320 A HA 0.429 5.111 4.320 0.603 0.000 0.242 320 A C -1.515 176.094 177.584 0.042 0.000 1.075 320 A CA -0.641 51.422 52.037 0.042 0.000 0.777 320 A CB 0.245 19.289 19.000 0.072 0.000 1.013 320 A HN 0.071 nan 8.150 nan 0.000 0.493 321 P HA 0.136 nan 4.420 nan 0.000 0.278 321 P C -0.759 176.557 177.300 0.027 0.000 1.238 321 P CA -0.172 62.952 63.100 0.039 0.000 0.794 321 P CB 0.391 32.106 31.700 0.025 0.000 0.955 322 Y N 2.674 122.936 120.300 -0.063 0.000 2.810 322 Y HA -0.023 4.889 4.550 0.603 0.000 0.332 322 Y C 1.009 176.796 175.900 -0.189 0.000 1.243 322 Y CA 0.639 58.671 58.100 -0.113 0.000 1.537 322 Y CB 0.028 38.441 38.460 -0.078 0.000 1.265 322 Y HN 0.267 nan 8.280 nan 0.000 0.572 323 I N 3.813 123.805 120.570 -0.963 0.000 3.136 323 I HA 0.330 4.862 4.170 0.603 0.000 0.262 323 I C 1.132 176.535 176.117 -1.191 0.000 1.132 323 I CA 0.485 61.239 61.300 -0.911 0.000 1.450 323 I CB 0.263 37.672 38.000 -0.984 0.000 1.315 323 I HN 0.737 nan 8.210 nan 0.000 0.460 324 G N -0.166 107.608 108.800 -1.710 0.000 2.660 324 G HA2 0.453 4.775 3.960 0.603 0.000 0.290 324 G HA3 0.453 4.775 3.960 0.603 0.000 0.290 324 G C -1.397 173.197 174.900 -0.510 0.000 1.432 324 G CA -0.303 44.251 45.100 -0.909 0.000 0.807 324 G HN -0.071 nan 8.290 nan 0.000 0.485 325 S N -0.857 114.861 115.700 0.030 0.000 2.565 325 S HA 0.262 5.094 4.470 0.603 0.000 0.274 325 S C 0.888 175.577 174.600 0.148 0.000 1.309 325 S CA -0.553 57.748 58.200 0.168 0.000 1.043 325 S CB 1.413 64.737 63.200 0.206 0.000 0.939 325 S HN 0.652 nan 8.310 nan 0.000 0.504 326 c N 1.925 120.608 118.600 0.139 0.000 2.485 326 c HA -0.002 4.930 4.570 0.603 0.000 0.278 326 c C 2.807 176.927 174.090 0.051 0.000 1.356 326 c CA 0.108 56.486 56.329 0.082 0.000 1.747 326 c CB -0.911 41.649 42.510 0.083 0.000 2.001 326 c HN 0.995 nan 8.230 nan 0.000 0.501 327 Q N 1.937 121.776 119.800 0.065 0.000 2.077 327 Q HA -0.153 4.549 4.340 0.603 0.000 0.206 327 Q C -0.726 175.311 176.000 0.062 0.000 0.989 327 Q CA 2.369 58.205 55.803 0.056 0.000 0.853 327 Q CB -1.144 27.627 28.738 0.054 0.000 0.907 327 Q HN 0.429 nan 8.270 nan 0.000 0.418 328 P HA -0.031 nan 4.420 nan 0.000 0.237 328 P C 0.285 177.648 177.300 0.104 0.000 1.178 328 P CA 0.955 64.098 63.100 0.071 0.000 0.766 328 P CB 0.047 31.774 31.700 0.046 0.000 0.876 329 L N -1.683 119.562 121.223 0.037 0.000 2.640 329 L HA 0.165 4.867 4.340 0.603 0.000 0.230 329 L C 2.045 179.117 176.870 0.336 0.000 1.123 329 L CA 0.001 54.846 54.840 0.009 0.000 0.900 329 L CB -0.393 41.430 42.059 -0.393 0.000 1.146 329 L HN -0.107 nan 8.230 nan 0.000 0.484 330 L N -0.630 120.719 121.223 0.210 0.000 2.156 330 L HA -0.025 4.677 4.340 0.603 0.000 0.208 330 L C 0.548 177.518 176.870 0.167 0.000 1.095 330 L CA 0.891 55.838 54.840 0.177 0.000 0.770 330 L CB -0.100 42.013 42.059 0.089 0.000 0.914 330 L HN 0.214 nan 8.230 nan 0.000 0.439 331 D N -0.657 119.828 120.400 0.141 0.000 2.502 331 D HA 0.164 5.165 4.640 0.603 0.000 0.249 331 D C 0.567 176.729 176.300 -0.229 0.000 1.092 331 D CA -0.358 53.629 54.000 -0.022 0.000 0.839 331 D CB 2.062 42.858 40.800 -0.007 0.000 1.264 331 D HN -0.039 nan 8.370 nan 0.000 0.511 332 I N 2.695 122.917 120.570 -0.581 0.000 2.567 332 I HA -0.230 4.302 4.170 0.603 0.000 0.257 332 I C 1.768 177.562 176.117 -0.538 0.000 1.184 332 I CA 1.138 61.721 61.300 -1.194 0.000 1.451 332 I CB 0.220 37.598 38.000 -1.037 0.000 1.089 332 I HN 0.413 nan 8.210 nan 0.000 0.441 333 S N -0.374 115.173 115.700 -0.256 0.000 2.515 333 S HA -0.101 4.731 4.470 0.603 0.000 0.231 333 S C 1.586 176.186 174.600 -0.000 0.000 0.987 333 S CA 0.421 58.561 58.200 -0.100 0.000 0.936 333 S CB -0.127 63.031 63.200 -0.071 0.000 0.766 333 S HN 0.530 nan 8.310 nan 0.000 0.528 334 Q N -0.530 119.301 119.800 0.052 0.000 2.319 334 Q HA 0.160 4.862 4.340 0.603 0.000 0.202 334 Q C -0.569 175.598 176.000 0.278 0.000 0.896 334 Q CA -0.145 55.742 55.803 0.141 0.000 0.942 334 Q CB 0.033 28.858 28.738 0.145 0.000 1.083 334 Q HN 0.606 nan 8.270 nan 0.000 0.510 335 W N 3.140 124.440 121.300 0.000 0.000 2.181 335 W HA 0.047 5.066 4.660 0.600 0.000 0.335 335 W C 1.142 177.679 176.519 0.030 0.000 1.310 335 W CA -0.907 56.442 57.345 0.007 0.000 1.226 335 W CB 0.237 29.724 29.460 0.045 0.000 1.155 335 W HN -0.073 nan 8.180 nan 0.000 0.565 336 S N 1.517 117.348 115.700 0.218 0.000 2.576 336 S HA -0.025 4.807 4.470 0.603 0.000 0.272 336 S C 0.885 175.588 174.600 0.172 0.000 1.352 336 S CA -0.235 58.053 58.200 0.146 0.000 1.021 336 S CB 1.071 64.320 63.200 0.081 0.000 0.887 336 S HN 0.489 nan 8.310 nan 0.000 0.542 337 D N 0.942 121.415 120.400 0.121 0.000 2.149 337 D HA -0.140 4.862 4.640 0.603 0.000 0.198 337 D C 1.730 178.084 176.300 0.090 0.000 0.990 337 D CA 1.602 55.667 54.000 0.110 0.000 0.839 337 D CB -0.355 40.492 40.800 0.078 0.000 0.948 337 D HN 0.890 nan 8.370 nan 0.000 0.460 338 E N -0.335 119.903 120.200 0.064 0.000 2.085 338 E HA -0.245 4.467 4.350 0.603 0.000 0.194 338 E C 1.937 178.530 176.600 -0.011 0.000 0.994 338 E CA 1.035 57.448 56.400 0.022 0.000 0.801 338 E CB 0.008 29.718 29.700 0.017 0.000 0.743 338 E HN 0.323 nan 8.360 nan 0.000 0.453 339 H N 0.178 119.200 119.070 -0.080 0.000 2.389 339 H HA 0.017 4.934 4.556 0.602 0.000 0.299 339 H C 1.836 177.111 175.328 -0.088 0.000 1.081 339 H CA 1.672 57.593 56.048 -0.212 0.000 1.345 339 H CB 0.285 29.771 29.762 -0.459 0.000 1.393 339 H HN 0.025 nan 8.280 nan 0.000 0.520 340 K N -1.016 119.497 120.400 0.189 0.000 2.057 340 K HA -0.093 4.589 4.320 0.603 0.000 0.207 340 K C 2.082 178.730 176.600 0.079 0.000 1.049 340 K CA 1.739 58.178 56.287 0.253 0.000 0.931 340 K CB 0.019 32.675 32.500 0.259 0.000 0.714 340 K HN 0.229 nan 8.250 nan 0.000 0.440 341 T N 1.309 115.876 114.554 0.020 0.000 2.777 341 T HA -0.111 4.601 4.350 0.603 0.000 0.266 341 T C 1.188 175.750 174.700 -0.229 0.000 1.040 341 T CA 1.481 63.562 62.100 -0.033 0.000 1.141 341 T CB -0.278 68.591 68.868 0.001 0.000 0.868 341 T HN 0.162 nan 8.240 nan 0.000 0.444 342 D N 0.984 121.226 120.400 -0.263 0.000 2.123 342 D HA -0.076 4.926 4.640 0.603 0.000 0.196 342 D C 2.335 178.449 176.300 -0.310 0.000 0.992 342 D CA 1.264 55.053 54.000 -0.351 0.000 0.833 342 D CB -0.615 39.921 40.800 -0.441 0.000 0.954 342 D HN 0.314 nan 8.370 nan 0.000 0.455 343 T N 0.183 114.576 114.554 -0.268 0.000 2.746 343 T HA -0.165 4.547 4.350 0.603 0.000 0.267 343 T C 1.966 176.641 174.700 -0.042 0.000 1.039 343 T CA 1.350 63.392 62.100 -0.096 0.000 1.142 343 T CB -0.045 68.862 68.868 0.065 0.000 0.866 343 T HN 0.023 nan 8.240 nan 0.000 0.444 344 R N 1.120 121.583 120.500 -0.061 0.000 2.092 344 R HA 0.084 4.786 4.340 0.603 0.000 0.231 344 R C 2.428 178.657 176.300 -0.120 0.000 1.119 344 R CA 1.325 57.405 56.100 -0.032 0.000 0.970 344 R CB -0.185 30.202 30.300 0.146 0.000 0.864 344 R HN 0.275 nan 8.270 nan 0.000 0.440 345 R N -1.306 118.972 120.500 -0.370 0.000 2.081 345 R HA -0.169 4.533 4.340 0.603 0.000 0.235 345 R C 2.013 178.207 176.300 -0.178 0.000 1.131 345 R CA 1.672 57.481 56.100 -0.485 0.000 0.960 345 R CB -0.508 29.372 30.300 -0.699 0.000 0.856 345 R HN 0.275 nan 8.270 nan 0.000 0.436 346 Y N 1.192 121.325 120.300 -0.277 0.000 2.220 346 Y HA -0.061 4.850 4.550 0.602 0.000 0.291 346 Y C 1.869 177.675 175.900 -0.157 0.000 1.129 346 Y CA 0.927 58.902 58.100 -0.208 0.000 1.161 346 Y CB -0.217 38.125 38.460 -0.197 0.000 0.997 346 Y HN -0.077 nan 8.280 nan 0.000 0.522 347 I N 0.025 120.499 120.570 -0.161 0.000 2.226 347 I HA -0.295 4.237 4.170 0.603 0.000 0.245 347 I C 2.221 178.107 176.117 -0.384 0.000 1.100 347 I CA 1.737 62.871 61.300 -0.277 0.000 1.374 347 I CB -0.353 37.402 38.000 -0.408 0.000 1.057 347 I HN 0.261 nan 8.210 nan 0.000 0.413 348 E N 0.856 120.886 120.200 -0.283 0.000 2.072 348 E HA -0.191 4.521 4.350 0.603 0.000 0.191 348 E C 2.360 178.798 176.600 -0.270 0.000 0.985 348 E CA 1.213 57.468 56.400 -0.243 0.000 0.801 348 E CB -0.169 29.481 29.700 -0.083 0.000 0.750 348 E HN 0.504 nan 8.360 nan 0.000 0.452 349 A N 1.295 123.960 122.820 -0.259 0.000 1.902 349 A HA -0.259 4.422 4.320 0.603 0.000 0.217 349 A C 2.053 179.367 177.584 -0.451 0.000 1.181 349 A CA 1.424 53.289 52.037 -0.287 0.000 0.623 349 A CB -0.412 18.453 19.000 -0.225 0.000 0.818 349 A HN 0.179 nan 8.150 nan 0.000 0.443 350 Q N -0.501 118.918 119.800 -0.635 0.000 2.079 350 Q HA -0.067 4.634 4.340 0.603 0.000 0.200 350 Q C 2.103 177.349 176.000 -1.256 0.000 0.974 350 Q CA 1.304 56.431 55.803 -1.127 0.000 0.840 350 Q CB -0.332 27.746 28.738 -1.101 0.000 0.898 350 Q HN 0.681 nan 8.270 nan 0.000 0.430 351 L N 0.897 121.610 121.223 -0.850 0.000 2.013 351 L HA -0.277 4.425 4.340 0.603 0.000 0.212 351 L C 1.902 178.598 176.870 -0.291 0.000 1.073 351 L CA 1.231 55.696 54.840 -0.625 0.000 0.753 351 L CB -0.515 41.258 42.059 -0.477 0.000 0.890 351 L HN 0.223 nan 8.230 nan 0.000 0.432 352 D N -0.065 120.197 120.400 -0.229 0.000 2.097 352 D HA -0.151 4.851 4.640 0.603 0.000 0.195 352 D C 2.235 178.511 176.300 -0.040 0.000 0.989 352 D CA 1.530 55.505 54.000 -0.041 0.000 0.827 352 D CB -0.163 40.644 40.800 0.011 0.000 0.966 352 D HN 0.328 nan 8.370 nan 0.000 0.456 353 A N 0.519 123.259 122.820 -0.134 0.000 1.883 353 A HA -0.181 4.501 4.320 0.603 0.000 0.217 353 A C 1.962 179.474 177.584 -0.120 0.000 1.186 353 A CA 1.204 53.104 52.037 -0.228 0.000 0.624 353 A CB -0.852 17.971 19.000 -0.297 0.000 0.822 353 A HN 0.135 nan 8.150 nan 0.000 0.444 354 F N 0.190 120.115 119.950 -0.042 0.000 2.293 354 F HA 0.033 4.924 4.527 0.606 0.000 0.297 354 F C 2.264 178.164 175.800 0.166 0.000 1.089 354 F CA 0.680 58.722 58.000 0.069 0.000 1.377 354 F CB -0.944 38.079 39.000 0.038 0.000 1.051 354 F HN 0.331 nan 8.300 nan 0.000 0.511 355 E N -1.092 119.325 120.200 0.362 0.000 2.333 355 E HA -0.247 4.465 4.350 0.603 0.000 0.198 355 E C 1.675 178.376 176.600 0.168 0.000 1.007 355 E CA 0.653 57.224 56.400 0.286 0.000 0.845 355 E CB -0.379 29.494 29.700 0.289 0.000 0.766 355 E HN 0.401 nan 8.360 nan 0.000 0.507 356 Y N 1.705 121.912 120.300 -0.155 0.000 2.439 356 Y HA -0.153 4.759 4.550 0.602 0.000 0.292 356 Y C 1.848 177.670 175.900 -0.129 0.000 1.130 356 Y CA 1.305 59.211 58.100 -0.323 0.000 1.254 356 Y CB -0.083 37.825 38.460 -0.920 0.000 1.000 356 Y HN 0.051 nan 8.280 nan 0.000 0.554 357 T N -4.691 109.885 114.554 0.037 0.000 1.744 357 T HA 0.352 5.064 4.350 0.603 0.000 0.186 357 T C 1.832 176.619 174.700 0.146 0.000 0.723 357 T CA 0.107 62.243 62.100 0.060 0.000 1.264 357 T CB -0.359 68.584 68.868 0.124 0.000 3.334 357 T HN -0.012 nan 8.240 nan 0.000 0.421 358 G N 0.014 108.938 108.800 0.206 0.000 2.744 358 G HA2 0.468 4.790 3.960 0.603 0.000 0.211 358 G HA3 0.468 4.790 3.960 0.603 0.000 0.211 358 G C 0.913 175.901 174.900 0.146 0.000 1.143 358 G CA 0.404 45.628 45.100 0.207 0.000 0.788 358 G HN 1.457 nan 8.290 nan 0.000 0.534 359 G N -0.824 108.084 108.800 0.181 0.000 2.384 359 G HA2 0.112 4.434 3.960 0.603 0.000 0.204 359 G HA3 0.112 4.434 3.960 0.603 0.000 0.204 359 G C -0.738 174.277 174.900 0.192 0.000 1.237 359 G CA -0.299 44.886 45.100 0.142 0.000 1.060 359 G HN 1.031 nan 8.290 nan 0.000 0.514 360 W N -1.734 119.621 121.300 0.091 0.000 3.248 360 W HA 0.634 5.653 4.660 0.598 0.000 0.311 360 W C -1.323 175.410 176.519 0.356 0.000 1.258 360 W CA -0.915 56.550 57.345 0.201 0.000 1.191 360 W CB 1.215 30.898 29.460 0.371 0.000 1.389 360 W HN 0.986 nan 8.180 nan 0.000 0.561 361 V N 3.191 123.643 119.914 0.896 0.000 2.498 361 V HA 0.169 4.651 4.120 0.603 0.000 0.283 361 V C -0.530 175.962 176.094 0.662 0.000 1.015 361 V CA -0.540 62.122 62.300 0.603 0.000 0.867 361 V CB 1.104 33.084 31.823 0.260 0.000 1.025 361 V HN 0.491 nan 8.190 nan 0.000 0.441 362 F N 4.681 124.900 119.950 0.448 0.000 2.518 362 F HA 0.315 5.206 4.527 0.607 0.000 0.359 362 F C 0.058 175.848 175.800 -0.016 0.000 1.118 362 F CA 0.126 57.974 58.000 -0.253 0.000 1.287 362 F CB 0.662 39.630 39.000 -0.054 0.000 1.132 362 F HN 0.607 nan 8.300 nan 0.000 0.587 363 W N 8.546 129.362 121.300 -0.807 0.000 2.288 363 W HA 0.461 5.450 4.660 0.549 0.000 0.325 363 W C -1.135 175.227 176.519 -0.263 0.000 1.019 363 W CA -0.391 56.824 57.345 -0.217 0.000 1.403 363 W CB 1.025 30.564 29.460 0.131 0.000 1.226 363 W HN 0.576 nan 8.180 nan 0.000 0.391 364 S N 4.790 120.476 115.700 -0.023 0.000 2.720 364 S HA 0.265 5.097 4.470 0.603 0.000 0.287 364 S C 0.539 175.235 174.600 0.161 0.000 1.168 364 S CA -0.727 57.301 58.200 -0.287 0.000 0.832 364 S CB 0.418 63.031 63.200 -0.978 0.000 1.166 364 S HN 0.632 nan 8.310 nan 0.000 0.493 365 W N 2.728 123.897 121.300 -0.217 0.000 2.318 365 W HA -0.035 4.980 4.660 0.593 0.000 0.313 365 W C 0.402 176.804 176.519 -0.195 0.000 1.221 365 W CA 1.782 58.979 57.345 -0.248 0.000 1.266 365 W CB -0.062 29.134 29.460 -0.440 0.000 1.150 365 W HN 0.715 nan 8.180 nan 0.000 0.496 366 K N -0.151 120.041 120.400 -0.347 0.000 2.556 366 K HA 0.476 5.158 4.320 0.603 0.000 0.274 366 K C -1.041 175.478 176.600 -0.136 0.000 0.966 366 K CA -0.487 55.498 56.287 -0.503 0.000 0.865 366 K CB 1.934 33.873 32.500 -0.934 0.000 1.444 366 K HN -0.085 nan 8.250 nan 0.000 0.433 367 T N -2.256 112.276 114.554 -0.037 0.000 2.864 367 T HA 0.292 5.004 4.350 0.603 0.000 0.299 367 T C 0.485 175.310 174.700 0.208 0.000 1.166 367 T CA -0.851 61.384 62.100 0.225 0.000 1.007 367 T CB 1.890 70.878 68.868 0.200 0.000 1.219 367 T HN 0.671 nan 8.240 nan 0.000 0.506 368 E N 0.500 120.894 120.200 0.324 0.000 2.077 368 E HA -0.100 4.612 4.350 0.603 0.000 0.193 368 E C 0.798 177.464 176.600 0.111 0.000 0.989 368 E CA 1.213 57.744 56.400 0.218 0.000 0.800 368 E CB 0.009 29.831 29.700 0.203 0.000 0.746 368 E HN 0.620 nan 8.360 nan 0.000 0.452 369 N N -1.841 116.926 118.700 0.111 0.000 2.127 369 N HA 0.125 5.227 4.740 0.603 0.000 0.229 369 N C -1.640 173.943 175.510 0.122 0.000 1.374 369 N CA 0.135 53.235 53.050 0.083 0.000 0.763 369 N CB 1.511 40.035 38.487 0.062 0.000 1.269 369 N HN 0.025 nan 8.380 nan 0.000 0.516 370 A N 1.144 124.077 122.820 0.189 0.000 2.508 370 A HA 0.517 5.199 4.320 0.603 0.000 0.336 370 A C -1.794 175.996 177.584 0.342 0.000 1.360 370 A CA -1.139 51.086 52.037 0.315 0.000 0.841 370 A CB 0.923 20.192 19.000 0.448 0.000 1.136 370 A HN 0.064 nan 8.150 nan 0.000 0.489 371 P HA -0.121 nan 4.420 nan 0.000 0.222 371 P C 0.699 178.127 177.300 0.212 0.000 1.153 371 P CA 1.004 64.171 63.100 0.113 0.000 0.798 371 P CB 0.347 31.976 31.700 -0.119 0.000 0.796 372 E N -1.216 119.189 120.200 0.342 0.000 2.333 372 E HA -0.136 4.575 4.350 0.603 0.000 0.198 372 E C 0.594 177.175 176.600 -0.032 0.000 1.007 372 E CA 0.883 57.384 56.400 0.168 0.000 0.845 372 E CB -0.366 29.331 29.700 -0.006 0.000 0.766 372 E HN 0.454 nan 8.360 nan 0.000 0.507 373 W N -0.017 121.514 121.300 0.385 0.000 2.818 373 W HA 0.273 5.306 4.660 0.622 0.000 0.403 373 W C 0.167 176.932 176.519 0.410 0.000 0.991 373 W CA -0.412 57.178 57.345 0.408 0.000 1.925 373 W CB 0.969 30.739 29.460 0.516 0.000 1.166 373 W HN -0.243 nan 8.180 nan 0.000 0.605 374 S N 0.763 116.750 115.700 0.478 0.000 2.733 374 S HA 0.183 5.015 4.470 0.603 0.000 0.307 374 S C 0.354 174.931 174.600 -0.038 0.000 1.127 374 S CA -0.690 57.622 58.200 0.186 0.000 1.097 374 S CB 0.189 63.383 63.200 -0.010 0.000 1.003 374 S HN 0.195 nan 8.310 nan 0.000 0.477 375 F N 4.817 124.592 119.950 -0.292 0.000 2.126 375 F HA -0.132 4.756 4.527 0.602 0.000 0.299 375 F C 2.186 177.514 175.800 -0.788 0.000 1.096 375 F CA 1.977 59.511 58.000 -0.777 0.000 1.255 375 F CB -0.112 38.532 39.000 -0.593 0.000 0.997 375 F HN 0.724 nan 8.300 nan 0.000 0.479 376 Q N -0.656 118.733 119.800 -0.686 0.000 2.030 376 Q HA -0.204 4.497 4.340 0.603 0.000 0.204 376 Q C 2.135 177.558 176.000 -0.962 0.000 0.986 376 Q CA 2.462 57.641 55.803 -1.041 0.000 0.843 376 Q CB -0.670 27.496 28.738 -0.954 0.000 0.904 376 Q HN 0.369 nan 8.270 nan 0.000 0.420 377 T N 1.464 115.716 114.554 -0.504 0.000 2.737 377 T HA -0.088 4.624 4.350 0.603 0.000 0.265 377 T C 1.935 176.437 174.700 -0.330 0.000 1.038 377 T CA 0.896 62.816 62.100 -0.300 0.000 1.144 377 T CB -0.222 68.534 68.868 -0.186 0.000 0.866 377 T HN 0.138 nan 8.240 nan 0.000 0.434 378 L N 0.664 121.668 121.223 -0.364 0.000 2.046 378 L HA -0.124 4.578 4.340 0.603 0.000 0.208 378 L C 2.949 179.622 176.870 -0.329 0.000 1.077 378 L CA 1.181 55.843 54.840 -0.298 0.000 0.747 378 L CB -1.079 40.828 42.059 -0.254 0.000 0.896 378 L HN 0.263 nan 8.230 nan 0.000 0.432 379 T N -1.084 113.131 114.554 -0.564 0.000 2.674 379 T HA -0.221 4.490 4.350 0.603 0.000 0.265 379 T C 1.720 176.268 174.700 -0.253 0.000 1.039 379 T CA 1.595 63.406 62.100 -0.483 0.000 1.150 379 T CB -0.441 67.987 68.868 -0.733 0.000 0.864 379 T HN 0.324 nan 8.240 nan 0.000 0.427 380 Y N 1.439 121.637 120.300 -0.170 0.000 2.333 380 Y HA -0.024 4.888 4.550 0.603 0.000 0.290 380 Y C 2.330 178.159 175.900 -0.118 0.000 1.144 380 Y CA 0.217 58.238 58.100 -0.131 0.000 1.228 380 Y CB -0.199 38.175 38.460 -0.144 0.000 0.985 380 Y HN 0.222 nan 8.280 nan 0.000 0.542 381 N N -0.262 118.415 118.700 -0.037 0.000 2.314 381 N HA 0.052 5.154 4.740 0.603 0.000 0.200 381 N C 1.280 176.765 175.510 -0.042 0.000 1.135 381 N CA 0.842 53.855 53.050 -0.061 0.000 0.835 381 N CB 0.563 38.965 38.487 -0.142 0.000 0.989 381 N HN 0.495 nan 8.380 nan 0.000 0.478 382 G N 1.113 109.895 108.800 -0.031 0.000 2.153 382 G HA2 -0.263 4.059 3.960 0.603 0.000 0.252 382 G HA3 -0.263 4.059 3.960 0.603 0.000 0.252 382 G C 0.775 175.669 174.900 -0.011 0.000 0.994 382 G CA 0.245 45.338 45.100 -0.011 0.000 0.698 382 G HN 0.360 nan 8.290 nan 0.000 0.521 383 L N -1.863 119.338 121.223 -0.036 0.000 2.470 383 L HA 0.448 5.150 4.340 0.603 0.000 0.219 383 L C 1.156 177.972 176.870 -0.090 0.000 1.071 383 L CA -0.151 54.675 54.840 -0.022 0.000 0.850 383 L CB 0.153 42.221 42.059 0.015 0.000 1.040 383 L HN 0.201 nan 8.230 nan 0.000 0.475 384 F N 2.407 122.197 119.950 -0.267 0.000 2.411 384 F HA 0.387 5.275 4.527 0.603 0.000 0.350 384 F C -2.021 173.624 175.800 -0.258 0.000 1.114 384 F CA -3.147 54.631 58.000 -0.369 0.000 1.135 384 F CB 0.679 39.211 39.000 -0.781 0.000 1.120 384 F HN -0.287 nan 8.300 nan 0.000 0.495 385 P HA -0.025 nan 4.420 nan 0.000 0.261 385 P C -1.477 175.946 177.300 0.205 0.000 1.173 385 P CA 0.388 63.529 63.100 0.069 0.000 0.760 385 P CB 0.502 32.211 31.700 0.016 0.000 0.783 386 Q N 4.916 124.792 119.800 0.126 0.000 2.295 386 Q HA 0.393 5.094 4.340 0.603 0.000 0.259 386 Q C -2.730 173.333 176.000 0.105 0.000 0.966 386 Q CA -2.403 53.483 55.803 0.139 0.000 0.763 386 Q CB 1.008 29.809 28.738 0.105 0.000 1.283 386 Q HN 0.172 nan 8.270 nan 0.000 0.445 387 P HA -0.031 nan 4.420 nan 0.000 0.269 387 P C 0.820 178.244 177.300 0.207 0.000 1.217 387 P CA -0.132 63.064 63.100 0.161 0.000 0.783 387 P CB 0.594 32.373 31.700 0.131 0.000 0.898 388 V N -1.168 118.929 119.914 0.305 0.000 3.078 388 V HA -0.140 4.342 4.120 0.603 0.000 0.265 388 V C 1.624 177.891 176.094 0.289 0.000 1.122 388 V CA 2.088 64.636 62.300 0.413 0.000 1.141 388 V CB -2.245 29.995 31.823 0.695 0.000 0.735 388 V HN 0.688 nan 8.190 nan 0.000 0.498 389 T N -3.397 111.286 114.554 0.215 0.000 3.081 389 T HA 0.076 4.788 4.350 0.603 0.000 0.255 389 T C 0.492 175.244 174.700 0.086 0.000 1.113 389 T CA 0.084 62.274 62.100 0.150 0.000 1.082 389 T CB -0.502 68.447 68.868 0.136 0.000 0.939 389 T HN 0.454 nan 8.240 nan 0.000 0.506 390 D N 2.507 122.953 120.400 0.078 0.000 2.455 390 D HA 0.225 5.227 4.640 0.603 0.000 0.241 390 D C 0.140 176.443 176.300 0.005 0.000 1.138 390 D CA 0.342 54.363 54.000 0.035 0.000 0.877 390 D CB 0.495 41.315 40.800 0.034 0.000 1.187 390 D HN 0.135 nan 8.370 nan 0.000 0.451 391 R N 2.474 122.961 120.500 -0.021 0.000 2.483 391 R HA 0.173 4.875 4.340 0.603 0.000 0.303 391 R C 0.429 176.660 176.300 -0.114 0.000 0.987 391 R CA -0.424 55.650 56.100 -0.043 0.000 0.881 391 R CB 1.233 31.515 30.300 -0.030 0.000 1.177 391 R HN 0.477 nan 8.270 nan 0.000 0.451 392 Q N 0.878 120.570 119.800 -0.179 0.000 2.331 392 Q HA 0.148 4.850 4.340 0.603 0.000 0.203 392 Q C -0.309 175.183 176.000 -0.847 0.000 0.944 392 Q CA 1.104 56.611 55.803 -0.494 0.000 0.892 392 Q CB 0.321 28.697 28.738 -0.604 0.000 0.983 392 Q HN 0.347 nan 8.270 nan 0.000 0.482 393 F N 0.973 120.885 119.950 -0.063 0.000 2.523 393 F HA 0.335 5.223 4.527 0.603 0.000 0.322 393 F C -2.282 173.469 175.800 -0.081 0.000 1.361 393 F CA -2.731 55.227 58.000 -0.071 0.000 1.151 393 F CB 0.774 39.726 39.000 -0.080 0.000 1.391 393 F HN -0.152 nan 8.300 nan 0.000 0.566 394 P HA 0.048 nan 4.420 nan 0.000 0.271 394 P C 0.294 177.577 177.300 -0.028 0.000 1.216 394 P CA 0.138 63.226 63.100 -0.021 0.000 0.776 394 P CB 0.708 32.385 31.700 -0.039 0.000 0.881 395 N N 1.329 119.995 118.700 -0.057 0.000 2.738 395 N HA -0.188 4.914 4.740 0.603 0.000 0.249 395 N C 0.644 176.075 175.510 -0.131 0.000 1.047 395 N CA 0.687 53.675 53.050 -0.102 0.000 0.707 395 N CB -1.404 37.040 38.487 -0.072 0.000 0.937 395 N HN 0.485 nan 8.380 nan 0.000 0.545 396 Q N -1.327 118.386 119.800 -0.144 0.000 2.291 396 Q HA 0.002 4.704 4.340 0.603 0.000 0.205 396 Q C 1.376 177.212 176.000 -0.273 0.000 0.970 396 Q CA 1.683 57.388 55.803 -0.162 0.000 0.876 396 Q CB 0.145 28.799 28.738 -0.140 0.000 0.935 396 Q HN 0.718 nan 8.270 nan 0.000 0.455 397 c N -1.472 116.848 118.600 -0.467 0.000 2.700 397 c HA 0.297 5.228 4.570 0.603 0.000 0.297 397 c C 1.409 175.076 174.090 -0.705 0.000 1.293 397 c CA 0.199 56.060 56.329 -0.781 0.000 1.756 397 c CB -0.158 41.349 42.510 -1.671 0.000 2.210 397 c HN 0.677 nan 8.230 nan 0.000 0.553 398 G N 1.257 109.731 108.800 -0.545 0.000 2.256 398 G HA2 -0.228 4.094 3.960 0.603 0.000 0.272 398 G HA3 -0.228 4.094 3.960 0.603 0.000 0.272 398 G C -0.296 174.439 174.900 -0.275 0.000 1.076 398 G CA -0.357 44.587 45.100 -0.261 0.000 0.882 398 G HN 0.321 nan 8.290 nan 0.000 0.497 399 F N 0.823 120.510 119.950 -0.439 0.000 2.418 399 F HA 0.624 5.512 4.527 0.603 0.000 0.341 399 F C 1.240 176.852 175.800 -0.313 0.000 1.120 399 F CA 0.032 57.496 58.000 -0.892 0.000 1.232 399 F CB 0.828 38.945 39.000 -1.471 0.000 1.175 399 F HN 0.528 nan 8.300 nan 0.000 0.569 400 H N 0.000 119.254 119.070 0.306 0.000 2.539 400 H HA 0.000 4.918 4.556 0.603 0.000 0.296 400 H CA 0.000 56.242 56.048 0.324 0.000 1.023 400 H CB 0.000 29.939 29.762 0.295 0.000 1.292 400 H HN 0.000 nan 8.280 nan 0.000 0.496