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 1eqp_1_A DATA FIRST_RESID 7 DATA SEQUENCE AWDYDNNVIR GVNLGGWFVL EPYMTPSLFE PFQNGNDQSG VPVDEYHWTQ DATA SEQUENCE TLGKEAASRI LQKHWSTWIT EQDFKQISNL GLNFVRIPIG YWAFQLLDND DATA SEQUENCE PYVQGQVQYL EKALGWARKN NIRVWIDLHG APGSQNGFDN SGLRDSYNFQ DATA SEQUENCE NGDNTQVTLN VLNTIFKKYG GNEYSDVVIG IELLNEPLGP VLNMDKLKQF DATA SEQUENCE FLDGYNSLRQ TGSVTPVIIH DAFQVFGYWN NFLTVAEGQW NVVVDHHHYQ DATA SEQUENCE VFSGGELSRN INDHISVAcN WGWDAKKESH WNVAGEWSAA 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 0.000 177.747 177.584 0.271 0.000 1.274 7 A CA 0.000 52.146 52.037 0.182 0.000 0.836 7 A CB 0.000 19.116 19.000 0.193 0.000 0.831 8 W N 0.638 121.912 121.300 -0.044 0.000 3.372 8 W HA 0.490 5.150 4.660 0.000 0.000 0.315 8 W C -2.446 173.947 176.519 -0.210 0.000 1.223 8 W CA -0.207 57.033 57.345 -0.175 0.000 1.202 8 W CB 1.551 30.819 29.460 -0.319 0.000 1.367 8 W HN 0.095 nan 8.180 nan 0.000 0.531 9 D N 3.704 123.580 120.400 -0.874 0.000 2.473 9 D HA 0.151 4.791 4.640 0.000 0.000 0.226 9 D C 0.347 176.233 176.300 -0.690 0.000 1.089 9 D CA -0.240 53.422 54.000 -0.565 0.000 0.883 9 D CB 0.468 41.001 40.800 -0.446 0.000 1.029 9 D HN 0.294 nan 8.370 nan 0.000 0.517 10 Y N 1.584 121.583 120.300 -0.503 0.000 2.333 10 Y HA -0.125 4.425 4.550 0.000 0.000 0.290 10 Y C 1.946 177.474 175.900 -0.619 0.000 1.144 10 Y CA 0.921 58.624 58.100 -0.662 0.000 1.228 10 Y CB 0.268 37.845 38.460 -1.472 0.000 0.985 10 Y HN 0.408 nan 8.280 nan 0.000 0.542 11 D N -0.632 119.588 120.400 -0.301 0.000 2.103 11 D HA -0.132 4.508 4.640 0.000 0.000 0.199 11 D C 1.513 177.763 176.300 -0.082 0.000 0.978 11 D CA 1.096 55.068 54.000 -0.046 0.000 0.829 11 D CB -0.107 40.768 40.800 0.125 0.000 0.981 11 D HN 0.394 nan 8.370 nan 0.000 0.464 12 N N 0.645 119.243 118.700 -0.170 0.000 2.436 12 N HA -0.010 4.730 4.740 0.000 0.000 0.178 12 N C 0.460 175.825 175.510 -0.243 0.000 1.026 12 N CA 0.215 53.160 53.050 -0.176 0.000 0.880 12 N CB 0.140 38.525 38.487 -0.171 0.000 1.061 12 N HN 0.162 nan 8.380 nan 0.000 0.434 13 N N 0.959 119.392 118.700 -0.444 0.000 2.483 13 N HA 0.111 4.851 4.740 0.000 0.000 0.269 13 N C -0.523 174.899 175.510 -0.146 0.000 1.209 13 N CA -0.194 52.564 53.050 -0.487 0.000 0.969 13 N CB 2.112 39.818 38.487 -1.301 0.000 1.173 13 N HN -0.152 nan 8.380 nan 0.000 0.475 14 V N 2.095 122.020 119.914 0.018 0.000 2.448 14 V HA 0.319 4.439 4.120 0.000 0.000 0.295 14 V C -0.377 175.791 176.094 0.123 0.000 1.025 14 V CA -0.883 61.472 62.300 0.092 0.000 0.859 14 V CB 0.933 32.793 31.823 0.062 0.000 0.988 14 V HN 0.407 nan 8.190 nan 0.000 0.431 15 I N 7.188 127.723 120.570 -0.057 0.000 2.533 15 I HA 0.325 4.495 4.170 0.000 0.000 0.284 15 I C 0.614 176.320 176.117 -0.684 0.000 1.109 15 I CA 0.497 61.519 61.300 -0.463 0.000 1.412 15 I CB 0.645 38.146 38.000 -0.833 0.000 1.396 15 I HN 0.631 nan 8.210 nan 0.000 0.543 16 R N 4.580 124.649 120.500 -0.719 0.000 2.513 16 R HA 0.527 4.867 4.340 0.000 0.000 0.283 16 R C 0.022 175.860 176.300 -0.771 0.000 1.535 16 R CA -0.345 55.035 56.100 -1.199 0.000 1.315 16 R CB 1.707 31.644 30.300 -0.606 0.000 1.163 16 R HN 0.859 nan 8.270 nan 0.000 0.573 17 G N 0.416 108.832 108.800 -0.640 0.000 3.105 17 G HA2 0.691 4.651 3.960 0.000 0.000 0.277 17 G HA3 0.691 4.651 3.960 0.000 0.000 0.277 17 G C -0.993 173.889 174.900 -0.030 0.000 1.375 17 G CA -0.552 44.426 45.100 -0.203 0.000 0.962 17 G HN 0.210 nan 8.290 nan 0.000 0.541 18 V N -2.393 117.436 119.914 -0.142 0.000 3.049 18 V HA 0.610 4.731 4.120 0.000 0.000 0.309 18 V C -0.813 175.188 176.094 -0.155 0.000 1.148 18 V CA -1.469 60.768 62.300 -0.106 0.000 0.990 18 V CB 1.824 33.483 31.823 -0.272 0.000 1.039 18 V HN 0.632 nan 8.190 nan 0.000 0.430 19 N N 1.853 120.499 118.700 -0.090 0.000 2.524 19 N HA 0.491 5.231 4.740 0.000 0.000 0.283 19 N C -0.612 174.705 175.510 -0.322 0.000 1.142 19 N CA -0.374 52.566 53.050 -0.183 0.000 0.984 19 N CB 2.068 40.425 38.487 -0.216 0.000 1.155 19 N HN 0.713 nan 8.380 nan 0.000 0.467 20 L N 1.927 122.986 121.223 -0.274 0.000 2.783 20 L HA 0.300 4.640 4.340 0.000 0.000 0.235 20 L C 1.178 177.965 176.870 -0.139 0.000 1.260 20 L CA -0.580 54.134 54.840 -0.210 0.000 1.184 20 L CB 0.112 42.101 42.059 -0.117 0.000 1.472 20 L HN 0.462 nan 8.230 nan 0.000 0.426 21 G N -0.976 107.576 108.800 -0.413 0.000 2.572 21 G HA2 0.413 4.373 3.960 0.000 0.000 0.261 21 G HA3 0.413 4.373 3.960 0.000 0.000 0.261 21 G C 0.981 175.935 174.900 0.089 0.000 1.197 21 G CA 0.424 45.275 45.100 -0.415 0.000 0.870 21 G HN 0.617 nan 8.290 nan 0.000 0.548 22 G N -0.910 107.992 108.800 0.170 0.000 2.189 22 G HA2 -0.306 3.654 3.960 0.000 0.000 0.267 22 G HA3 -0.306 3.654 3.960 0.000 0.000 0.267 22 G C 0.939 175.892 174.900 0.087 0.000 0.975 22 G CA 1.078 46.227 45.100 0.082 0.000 0.644 22 G HN 0.652 nan 8.290 nan 0.000 0.537 23 W N 0.340 121.633 121.300 -0.012 0.000 2.619 23 W HA 0.457 5.117 4.660 0.000 0.000 0.309 23 W C 1.842 178.381 176.519 0.035 0.000 1.126 23 W CA 1.558 58.830 57.345 -0.121 0.000 1.472 23 W CB -0.669 28.525 29.460 -0.443 0.000 1.164 23 W HN 0.127 nan 8.180 nan 0.000 0.503 24 F N -0.124 119.952 119.950 0.211 0.000 2.776 24 F HA 0.232 4.759 4.527 0.000 0.000 0.300 24 F C 0.145 176.044 175.800 0.164 0.000 1.116 24 F CA -0.124 57.870 58.000 -0.009 0.000 1.375 24 F CB -0.869 37.906 39.000 -0.375 0.000 1.109 24 F HN -0.465 nan 8.300 nan 0.000 0.585 25 V N 2.242 122.374 119.914 0.363 0.000 2.482 25 V HA 0.282 4.402 4.120 0.000 0.000 0.295 25 V C -0.106 176.165 176.094 0.295 0.000 1.026 25 V CA -1.071 61.470 62.300 0.402 0.000 0.856 25 V CB 2.097 34.140 31.823 0.368 0.000 1.001 25 V HN -0.076 nan 8.190 nan 0.000 0.424 26 L N 4.420 125.777 121.223 0.223 0.000 2.416 26 L HA 0.451 4.791 4.340 0.000 0.000 0.272 26 L C 0.337 177.254 176.870 0.079 0.000 1.161 26 L CA 0.135 54.998 54.840 0.038 0.000 0.845 26 L CB 0.568 42.544 42.059 -0.137 0.000 1.119 26 L HN 0.635 nan 8.230 nan 0.000 0.464 27 E N 3.984 124.177 120.200 -0.013 0.000 2.216 27 E HA 0.210 4.560 4.350 0.000 0.000 0.260 27 E C -1.886 174.579 176.600 -0.226 0.000 0.880 27 E CA -1.713 54.649 56.400 -0.063 0.000 0.765 27 E CB 2.257 31.964 29.700 0.011 0.000 1.174 27 E HN 0.328 nan 8.360 nan 0.000 0.417 28 P HA -0.227 nan 4.420 nan 0.000 0.216 28 P C 1.108 178.420 177.300 0.020 0.000 1.153 28 P CA 1.343 64.094 63.100 -0.582 0.000 0.858 28 P CB -0.082 31.071 31.700 -0.913 0.000 0.789 29 Y N -2.119 118.178 120.300 -0.005 0.000 2.439 29 Y HA 0.055 4.605 4.550 0.000 0.000 0.292 29 Y C 1.926 177.844 175.900 0.031 0.000 1.130 29 Y CA 0.817 58.936 58.100 0.032 0.000 1.254 29 Y CB -1.354 37.066 38.460 -0.066 0.000 1.000 29 Y HN -0.120 nan 8.280 nan 0.000 0.554 30 M N 0.344 119.612 119.600 -0.554 0.000 2.394 30 M HA 0.070 4.550 4.480 0.000 0.000 0.266 30 M C 0.410 176.643 176.300 -0.110 0.000 1.098 30 M CA 1.402 56.478 55.300 -0.375 0.000 1.149 30 M CB 0.122 32.485 32.600 -0.395 0.000 1.369 30 M HN 0.343 nan 8.290 nan 0.000 0.450 31 T N -2.284 112.190 114.554 -0.133 0.000 3.504 31 T HA 0.310 4.660 4.350 0.000 0.000 0.286 31 T C -2.385 172.388 174.700 0.121 0.000 1.530 31 T CA -1.520 60.523 62.100 -0.095 0.000 1.652 31 T CB 0.380 69.039 68.868 -0.348 0.000 0.895 31 T HN -0.055 nan 8.240 nan 0.000 0.674 32 P HA -0.136 nan 4.420 nan 0.000 0.222 32 P C 1.882 179.384 177.300 0.337 0.000 1.147 32 P CA 1.036 64.325 63.100 0.316 0.000 0.790 32 P CB 0.011 31.754 31.700 0.072 0.000 0.780 33 S N -0.328 115.492 115.700 0.200 0.000 2.419 33 S HA -0.084 4.386 4.470 0.000 0.000 0.233 33 S C 1.906 176.617 174.600 0.187 0.000 1.016 33 S CA 0.803 59.103 58.200 0.167 0.000 0.974 33 S CB -1.571 61.692 63.200 0.107 0.000 0.786 33 S HN 0.120 nan 8.310 nan 0.000 0.492 34 L N -1.166 120.169 121.223 0.186 0.000 2.395 34 L HA 0.224 4.565 4.340 0.000 0.000 0.218 34 L C 1.665 178.661 176.870 0.211 0.000 1.130 34 L CA 0.693 55.606 54.840 0.122 0.000 0.826 34 L CB -0.332 41.625 42.059 -0.170 0.000 0.941 34 L HN 0.273 nan 8.230 nan 0.000 0.451 35 F N -0.594 119.589 119.950 0.389 0.000 2.602 35 F HA 0.062 4.589 4.527 0.000 0.000 0.284 35 F C 2.319 178.448 175.800 0.547 0.000 1.111 35 F CA 0.091 58.397 58.000 0.510 0.000 1.405 35 F CB 0.037 39.206 39.000 0.282 0.000 1.121 35 F HN -0.086 nan 8.300 nan 0.000 0.603 36 E N 0.761 121.332 120.200 0.619 0.000 2.118 36 E HA -0.188 4.162 4.350 0.000 0.000 0.195 36 E C -0.784 175.965 176.600 0.249 0.000 0.992 36 E CA 1.346 58.012 56.400 0.443 0.000 0.804 36 E CB -1.186 28.681 29.700 0.279 0.000 0.741 36 E HN 0.271 nan 8.360 nan 0.000 0.458 37 P HA -0.166 nan 4.420 nan 0.000 0.220 37 P C 0.467 177.641 177.300 -0.210 0.000 1.144 37 P CA 1.137 64.157 63.100 -0.133 0.000 0.800 37 P CB -0.050 31.456 31.700 -0.323 0.000 0.772 38 F N -1.180 118.822 119.950 0.087 0.000 2.811 38 F HA 0.065 4.592 4.527 -0.000 0.000 0.301 38 F C 1.399 177.251 175.800 0.086 0.000 1.151 38 F CA 0.392 58.428 58.000 0.059 0.000 1.412 38 F CB -0.670 38.361 39.000 0.052 0.000 1.113 38 F HN -0.107 nan 8.300 nan 0.000 0.579 39 Q N 1.173 121.129 119.800 0.261 0.000 2.286 39 Q HA 0.103 4.443 4.340 0.000 0.000 0.257 39 Q C -0.311 175.769 176.000 0.133 0.000 0.941 39 Q CA -0.176 55.758 55.803 0.217 0.000 0.912 39 Q CB 0.572 29.458 28.738 0.246 0.000 1.192 39 Q HN 0.077 nan 8.270 nan 0.000 0.410 40 N N 2.452 121.221 118.700 0.116 0.000 2.645 40 N HA 0.163 4.904 4.740 0.000 0.000 0.233 40 N C 0.567 176.120 175.510 0.071 0.000 1.058 40 N CA 0.593 53.690 53.050 0.078 0.000 0.942 40 N CB 1.096 39.623 38.487 0.067 0.000 1.210 40 N HN 0.921 nan 8.380 nan 0.000 0.512 41 G N 3.314 112.152 108.800 0.063 0.000 2.601 41 G HA2 -0.385 3.575 3.960 0.000 0.000 0.306 41 G HA3 -0.385 3.575 3.960 0.000 0.000 0.306 41 G C 0.711 175.653 174.900 0.069 0.000 1.172 41 G CA 0.094 45.227 45.100 0.055 0.000 0.966 41 G HN 0.541 nan 8.290 nan 0.000 0.542 42 N N 1.971 120.711 118.700 0.067 0.000 2.236 42 N HA 0.159 4.899 4.740 0.000 0.000 0.196 42 N C -0.186 175.380 175.510 0.093 0.000 1.114 42 N CA 0.357 53.453 53.050 0.076 0.000 0.859 42 N CB 0.382 38.905 38.487 0.060 0.000 0.982 42 N HN 0.497 nan 8.380 nan 0.000 0.493 43 D N 1.107 121.561 120.400 0.090 0.000 2.317 43 D HA 0.125 4.765 4.640 0.000 0.000 0.252 43 D C 0.545 176.918 176.300 0.122 0.000 1.174 43 D CA 0.151 54.206 54.000 0.092 0.000 0.866 43 D CB 0.953 41.796 40.800 0.071 0.000 1.127 43 D HN 0.050 nan 8.370 nan 0.000 0.467 44 Q N 1.303 121.181 119.800 0.130 0.000 2.282 44 Q HA 0.011 4.351 4.340 0.000 0.000 0.206 44 Q C 1.640 177.683 176.000 0.071 0.000 0.878 44 Q CA -0.084 55.809 55.803 0.151 0.000 0.944 44 Q CB 0.430 29.298 28.738 0.216 0.000 1.100 44 Q HN 0.509 nan 8.270 nan 0.000 0.509 45 S N -0.494 115.239 115.700 0.054 0.000 2.442 45 S HA -0.093 4.377 4.470 0.000 0.000 0.236 45 S C 1.682 176.284 174.600 0.003 0.000 1.007 45 S CA 1.046 59.257 58.200 0.017 0.000 0.965 45 S CB -0.150 63.062 63.200 0.020 0.000 0.773 45 S HN 0.415 nan 8.310 nan 0.000 0.504 46 G N 0.753 109.572 108.800 0.032 0.000 3.126 46 G HA2 0.385 4.345 3.960 0.000 0.000 0.224 46 G HA3 0.385 4.345 3.960 0.000 0.000 0.224 46 G C 0.132 175.040 174.900 0.012 0.000 1.142 46 G CA -0.265 44.851 45.100 0.026 0.000 0.759 46 G HN 0.410 nan 8.290 nan 0.000 0.550 47 V N 2.381 122.302 119.914 0.013 0.000 2.521 47 V HA 0.192 4.312 4.120 0.000 0.000 0.286 47 V C -1.883 174.130 176.094 -0.135 0.000 1.034 47 V CA -1.655 60.638 62.300 -0.012 0.000 1.045 47 V CB 1.092 32.885 31.823 -0.050 0.000 0.974 47 V HN 0.054 nan 8.190 nan 0.000 0.480 48 P HA 0.061 nan 4.420 nan 0.000 0.268 48 P C 0.705 178.012 177.300 0.011 0.000 1.204 48 P CA -0.013 63.021 63.100 -0.109 0.000 0.768 48 P CB 0.699 32.301 31.700 -0.163 0.000 0.842 49 V N -0.922 118.944 119.914 -0.080 0.000 3.541 49 V HA 0.132 4.253 4.120 0.000 0.000 0.267 49 V C 0.082 176.141 176.094 -0.058 0.000 1.213 49 V CA 0.832 63.038 62.300 -0.156 0.000 1.149 49 V CB -1.129 30.568 31.823 -0.210 0.000 0.822 49 V HN 0.584 nan 8.190 nan 0.000 0.462 50 D N -2.266 118.226 120.400 0.153 0.000 2.665 50 D HA 0.167 4.808 4.640 0.000 0.000 0.287 50 D C 0.684 177.172 176.300 0.314 0.000 1.266 50 D CA -0.156 53.964 54.000 0.199 0.000 0.830 50 D CB 1.114 42.024 40.800 0.184 0.000 1.356 50 D HN -0.030 nan 8.370 nan 0.000 0.437 51 E N -1.021 119.335 120.200 0.259 0.000 2.110 51 E HA -0.237 4.113 4.350 0.000 0.000 0.193 51 E C 1.247 177.911 176.600 0.106 0.000 0.988 51 E CA 0.894 57.420 56.400 0.209 0.000 0.804 51 E CB -0.144 29.671 29.700 0.192 0.000 0.745 51 E HN 0.472 nan 8.360 nan 0.000 0.458 52 Y N 0.507 120.735 120.300 -0.120 0.000 2.081 52 Y HA -0.299 4.251 4.550 0.000 0.000 0.280 52 Y C 2.042 177.678 175.900 -0.440 0.000 1.163 52 Y CA 2.600 60.382 58.100 -0.531 0.000 1.135 52 Y CB -0.379 37.809 38.460 -0.452 0.000 0.970 52 Y HN 0.217 nan 8.280 nan 0.000 0.498 53 H N -2.665 116.472 119.070 0.111 0.000 2.428 53 H HA -0.132 4.424 4.556 0.000 0.000 0.296 53 H C 1.711 176.993 175.328 -0.078 0.000 1.062 53 H CA 1.633 57.691 56.048 0.016 0.000 1.350 53 H CB -0.638 29.139 29.762 0.024 0.000 1.403 53 H HN 0.602 nan 8.280 nan 0.000 0.533 54 W N 1.726 122.946 121.300 -0.134 0.000 2.355 54 W HA -0.226 4.434 4.660 0.000 0.000 0.309 54 W C 2.422 178.779 176.519 -0.270 0.000 1.206 54 W CA 2.442 59.615 57.345 -0.286 0.000 1.284 54 W CB -0.331 28.944 29.460 -0.308 0.000 1.145 54 W HN 0.196 nan 8.180 nan 0.000 0.502 55 T N -1.699 112.867 114.554 0.019 0.000 2.904 55 T HA -0.241 4.109 4.350 0.000 0.000 0.267 55 T C 1.713 176.225 174.700 -0.313 0.000 1.059 55 T CA 1.537 63.540 62.100 -0.163 0.000 1.137 55 T CB -0.615 68.177 68.868 -0.127 0.000 0.879 55 T HN 0.442 nan 8.240 nan 0.000 0.467 56 Q N 0.759 120.342 119.800 -0.362 0.000 2.079 56 Q HA -0.092 4.248 4.340 0.000 0.000 0.200 56 Q C 2.243 178.098 176.000 -0.242 0.000 0.974 56 Q CA 1.698 57.298 55.803 -0.339 0.000 0.840 56 Q CB -0.331 28.182 28.738 -0.376 0.000 0.898 56 Q HN 0.556 nan 8.270 nan 0.000 0.430 57 T N 0.948 115.354 114.554 -0.247 0.000 2.821 57 T HA -0.042 4.308 4.350 0.000 0.000 0.267 57 T C 1.664 176.237 174.700 -0.213 0.000 1.046 57 T CA 0.837 62.806 62.100 -0.218 0.000 1.139 57 T CB -0.008 68.675 68.868 -0.309 0.000 0.871 57 T HN 0.228 nan 8.240 nan 0.000 0.454 58 L N 0.135 121.166 121.223 -0.321 0.000 2.270 58 L HA 0.270 4.610 4.340 0.000 0.000 0.210 58 L C 1.404 178.137 176.870 -0.229 0.000 1.104 58 L CA 0.220 54.875 54.840 -0.307 0.000 0.804 58 L CB -0.710 41.019 42.059 -0.551 0.000 0.937 58 L HN 0.468 nan 8.230 nan 0.000 0.450 59 G N -0.099 108.570 108.800 -0.218 0.000 2.712 59 G HA2 -0.196 3.764 3.960 0.000 0.000 0.686 59 G HA3 -0.196 3.764 3.960 0.000 0.000 0.686 59 G C 0.294 175.103 174.900 -0.151 0.000 1.321 59 G CA -0.388 44.616 45.100 -0.161 0.000 0.813 59 G HN -0.050 nan 8.290 nan 0.000 0.599 60 K N 0.604 120.939 120.400 -0.110 0.000 2.032 60 K HA -0.113 4.207 4.320 0.000 0.000 0.209 60 K C 2.296 178.860 176.600 -0.061 0.000 1.048 60 K CA 2.185 58.427 56.287 -0.074 0.000 0.927 60 K CB -0.263 32.209 32.500 -0.046 0.000 0.712 60 K HN 0.765 nan 8.250 nan 0.000 0.441 61 E N 0.524 120.686 120.200 -0.063 0.000 2.031 61 E HA -0.162 4.188 4.350 0.000 0.000 0.193 61 E C 2.095 178.653 176.600 -0.069 0.000 0.994 61 E CA 1.275 57.644 56.400 -0.052 0.000 0.800 61 E CB -0.130 29.543 29.700 -0.046 0.000 0.752 61 E HN 0.332 nan 8.360 nan 0.000 0.447 62 A N 1.295 124.050 122.820 -0.107 0.000 1.929 62 A HA -0.004 4.316 4.320 0.000 0.000 0.216 62 A C 2.364 179.846 177.584 -0.170 0.000 1.176 62 A CA 1.426 53.381 52.037 -0.137 0.000 0.628 62 A CB -0.532 18.362 19.000 -0.178 0.000 0.816 62 A HN 0.282 nan 8.150 nan 0.000 0.444 63 A N -0.577 122.119 122.820 -0.206 0.000 1.908 63 A HA -0.140 4.180 4.320 0.000 0.000 0.218 63 A C 2.496 180.053 177.584 -0.046 0.000 1.181 63 A CA 2.251 54.178 52.037 -0.182 0.000 0.627 63 A CB -0.960 17.952 19.000 -0.147 0.000 0.818 63 A HN 0.586 nan 8.150 nan 0.000 0.445 64 S N -0.670 115.007 115.700 -0.039 0.000 2.383 64 S HA -0.195 4.276 4.470 0.000 0.000 0.227 64 S C 2.223 176.796 174.600 -0.045 0.000 1.026 64 S CA 1.498 59.685 58.200 -0.022 0.000 0.981 64 S CB -0.380 62.839 63.200 0.030 0.000 0.818 64 S HN 0.662 nan 8.310 nan 0.000 0.472 65 R N 0.251 120.729 120.500 -0.036 0.000 2.075 65 R HA 0.055 4.395 4.340 0.000 0.000 0.232 65 R C 2.166 178.448 176.300 -0.031 0.000 1.126 65 R CA 1.665 57.752 56.100 -0.021 0.000 0.963 65 R CB -0.412 29.876 30.300 -0.021 0.000 0.858 65 R HN 0.500 nan 8.270 nan 0.000 0.435 66 I N 0.882 121.433 120.570 -0.033 0.000 2.353 66 I HA -0.240 3.930 4.170 0.000 0.000 0.248 66 I C 2.100 178.186 176.117 -0.052 0.000 1.119 66 I CA 0.968 62.276 61.300 0.014 0.000 1.417 66 I CB -0.075 37.983 38.000 0.097 0.000 1.078 66 I HN 0.204 nan 8.210 nan 0.000 0.421 67 L N -0.165 120.941 121.223 -0.195 0.000 2.109 67 L HA -0.160 4.180 4.340 0.000 0.000 0.207 67 L C 2.653 179.026 176.870 -0.830 0.000 1.086 67 L CA 0.881 55.301 54.840 -0.699 0.000 0.760 67 L CB -0.549 40.869 42.059 -1.067 0.000 0.910 67 L HN 0.282 nan 8.230 nan 0.000 0.437 68 Q N 0.245 119.817 119.800 -0.380 0.000 2.124 68 Q HA -0.258 4.082 4.340 0.000 0.000 0.202 68 Q C 2.141 178.178 176.000 0.062 0.000 0.977 68 Q CA 1.486 57.288 55.803 -0.001 0.000 0.850 68 Q CB -0.108 28.720 28.738 0.151 0.000 0.901 68 Q HN 0.459 nan 8.270 nan 0.000 0.429 69 K N -0.312 120.103 120.400 0.025 0.000 2.062 69 K HA -0.195 4.126 4.320 0.000 0.000 0.205 69 K C 2.050 178.720 176.600 0.116 0.000 1.051 69 K CA 1.255 57.594 56.287 0.086 0.000 0.941 69 K CB -0.124 32.418 32.500 0.070 0.000 0.719 69 K HN 0.141 nan 8.250 nan 0.000 0.440 70 H N -0.437 118.596 119.070 -0.061 0.000 2.299 70 H HA -0.144 4.412 4.556 0.000 0.000 0.302 70 H C 1.505 176.954 175.328 0.201 0.000 1.078 70 H CA 2.344 58.388 56.048 -0.007 0.000 1.323 70 H CB -0.210 29.430 29.762 -0.203 0.000 1.381 70 H HN 0.288 nan 8.280 nan 0.000 0.498 71 W N 0.726 122.025 121.300 -0.001 0.000 2.342 71 W HA -0.127 4.533 4.660 -0.000 0.000 0.297 71 W C 2.781 179.213 176.519 -0.145 0.000 1.213 71 W CA 1.621 58.873 57.345 -0.154 0.000 1.251 71 W CB -1.480 27.630 29.460 -0.584 0.000 1.136 71 W HN 0.470 nan 8.180 nan 0.000 0.526 72 S N -0.787 114.984 115.700 0.118 0.000 2.527 72 S HA -0.063 4.407 4.470 0.000 0.000 0.222 72 S C 1.439 176.204 174.600 0.275 0.000 0.985 72 S CA 1.351 59.741 58.200 0.317 0.000 0.921 72 S CB -0.583 62.847 63.200 0.383 0.000 0.772 72 S HN 0.245 nan 8.310 nan 0.000 0.529 73 T N -4.468 110.206 114.554 0.200 0.000 2.958 73 T HA 0.175 4.525 4.350 0.000 0.000 0.256 73 T C 1.304 176.060 174.700 0.094 0.000 0.983 73 T CA -0.355 61.829 62.100 0.140 0.000 0.924 73 T CB -0.684 68.268 68.868 0.140 0.000 1.136 73 T HN 0.519 nan 8.240 nan 0.000 0.506 74 W N 2.043 123.230 121.300 -0.187 0.000 2.355 74 W HA 0.186 4.846 4.660 0.000 0.000 0.309 74 W C -0.549 175.700 176.519 -0.450 0.000 1.206 74 W CA 0.473 57.614 57.345 -0.340 0.000 1.284 74 W CB 0.195 29.305 29.460 -0.583 0.000 1.145 74 W HN 0.077 nan 8.180 nan 0.000 0.502 75 I N 1.961 122.151 120.570 -0.633 0.000 2.499 75 I HA 0.189 4.359 4.170 0.000 0.000 0.288 75 I C 0.392 176.326 176.117 -0.306 0.000 1.048 75 I CA -0.268 60.551 61.300 -0.801 0.000 1.062 75 I CB 1.203 38.224 38.000 -1.632 0.000 1.238 75 I HN -0.188 nan 8.210 nan 0.000 0.426 76 T N 0.491 114.887 114.554 -0.264 0.000 2.742 76 T HA 0.385 4.735 4.350 0.000 0.000 0.282 76 T C 0.846 175.065 174.700 -0.803 0.000 1.025 76 T CA -0.563 61.304 62.100 -0.387 0.000 1.020 76 T CB 2.018 70.729 68.868 -0.261 0.000 1.317 76 T HN 0.588 nan 8.240 nan 0.000 0.538 77 E N -0.175 119.129 120.200 -1.493 0.000 2.160 77 E HA -0.216 4.134 4.350 0.000 0.000 0.195 77 E C 1.877 178.169 176.600 -0.514 0.000 0.991 77 E CA 1.142 56.719 56.400 -1.372 0.000 0.810 77 E CB -0.036 28.830 29.700 -1.389 0.000 0.742 77 E HN 0.478 nan 8.360 nan 0.000 0.466 78 Q N 0.713 120.292 119.800 -0.368 0.000 2.170 78 Q HA -0.174 4.166 4.340 0.000 0.000 0.203 78 Q C 1.678 177.595 176.000 -0.139 0.000 0.976 78 Q CA 1.196 56.883 55.803 -0.194 0.000 0.858 78 Q CB -0.208 28.446 28.738 -0.139 0.000 0.907 78 Q HN 0.485 nan 8.270 nan 0.000 0.433 79 D N -0.362 119.937 120.400 -0.169 0.000 2.144 79 D HA -0.107 4.533 4.640 0.000 0.000 0.200 79 D C 1.749 177.793 176.300 -0.427 0.000 0.978 79 D CA 0.713 54.584 54.000 -0.215 0.000 0.833 79 D CB -0.140 40.465 40.800 -0.325 0.000 0.961 79 D HN 0.206 nan 8.370 nan 0.000 0.470 80 F N 1.800 121.506 119.950 -0.407 0.000 2.171 80 F HA -0.088 4.440 4.527 0.000 0.000 0.300 80 F C 2.449 178.090 175.800 -0.265 0.000 1.090 80 F CA 0.978 58.774 58.000 -0.340 0.000 1.293 80 F CB -0.139 38.762 39.000 -0.165 0.000 1.013 80 F HN -0.186 nan 8.300 nan 0.000 0.486 81 K N -0.208 120.165 120.400 -0.045 0.000 2.057 81 K HA -0.247 4.073 4.320 0.000 0.000 0.207 81 K C 2.131 178.690 176.600 -0.067 0.000 1.049 81 K CA 1.543 57.801 56.287 -0.050 0.000 0.931 81 K CB -0.376 32.092 32.500 -0.054 0.000 0.714 81 K HN 0.320 nan 8.250 nan 0.000 0.440 82 Q N 1.014 120.767 119.800 -0.077 0.000 2.084 82 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 82 Q C 2.098 178.044 176.000 -0.091 0.000 0.978 82 Q CA 1.274 57.077 55.803 -0.001 0.000 0.844 82 Q CB -0.016 28.811 28.738 0.148 0.000 0.898 82 Q HN 0.303 nan 8.270 nan 0.000 0.426 83 I N 0.044 120.371 120.570 -0.405 0.000 2.163 83 I HA -0.286 3.884 4.170 0.000 0.000 0.243 83 I C 2.622 178.578 176.117 -0.268 0.000 1.085 83 I CA 1.247 62.207 61.300 -0.566 0.000 1.347 83 I CB -0.319 37.108 38.000 -0.956 0.000 1.044 83 I HN 0.223 nan 8.210 nan 0.000 0.408 84 S N 0.920 116.511 115.700 -0.181 0.000 2.368 84 S HA -0.173 4.297 4.470 0.000 0.000 0.225 84 S C 1.804 176.388 174.600 -0.027 0.000 1.030 84 S CA 1.636 59.787 58.200 -0.081 0.000 0.999 84 S CB -0.284 62.892 63.200 -0.039 0.000 0.844 84 S HN 0.397 nan 8.310 nan 0.000 0.459 85 N N 1.221 119.915 118.700 -0.011 0.000 2.381 85 N HA 0.074 4.814 4.740 0.000 0.000 0.182 85 N C 1.228 176.776 175.510 0.062 0.000 1.025 85 N CA 0.639 53.705 53.050 0.027 0.000 0.888 85 N CB -0.373 38.134 38.487 0.034 0.000 0.965 85 N HN 0.441 nan 8.380 nan 0.000 0.438 86 L N -1.034 120.233 121.223 0.074 0.000 2.591 86 L HA 0.195 4.535 4.340 0.000 0.000 0.228 86 L C 1.127 178.084 176.870 0.145 0.000 1.133 86 L CA 0.210 55.137 54.840 0.145 0.000 0.880 86 L CB -0.122 42.081 42.059 0.240 0.000 1.033 86 L HN 0.210 nan 8.230 nan 0.000 0.450 87 G N 0.097 108.948 108.800 0.086 0.000 2.159 87 G HA2 -0.234 3.726 3.960 0.000 0.000 0.227 87 G HA3 -0.234 3.726 3.960 0.000 0.000 0.227 87 G C 0.121 175.057 174.900 0.060 0.000 0.986 87 G CA -0.364 44.793 45.100 0.094 0.000 0.651 87 G HN 0.191 nan 8.290 nan 0.000 0.523 88 L N 0.541 121.753 121.223 -0.019 0.000 2.375 88 L HA 0.530 4.870 4.340 0.000 0.000 0.271 88 L C 1.131 177.932 176.870 -0.115 0.000 1.107 88 L CA -0.268 54.501 54.840 -0.118 0.000 0.806 88 L CB 1.040 42.940 42.059 -0.266 0.000 1.146 88 L HN 0.288 nan 8.230 nan 0.000 0.447 89 N N 0.756 119.385 118.700 -0.119 0.000 2.170 89 N HA 0.174 4.914 4.740 0.000 0.000 0.222 89 N C -0.615 174.845 175.510 -0.084 0.000 1.218 89 N CA -0.216 52.803 53.050 -0.052 0.000 0.889 89 N CB 0.588 39.116 38.487 0.070 0.000 1.083 89 N HN 0.437 nan 8.380 nan 0.000 0.520 90 F N 0.644 120.363 119.950 -0.385 0.000 2.678 90 F HA 0.649 5.176 4.527 0.000 0.000 0.308 90 F C -1.812 173.727 175.800 -0.435 0.000 1.118 90 F CA -1.020 56.709 58.000 -0.451 0.000 0.959 90 F CB 1.510 40.126 39.000 -0.639 0.000 1.305 90 F HN -0.041 nan 8.300 nan 0.000 0.443 91 V N 2.107 121.299 119.914 -1.203 0.000 2.876 91 V HA 0.708 4.828 4.120 0.000 0.000 0.312 91 V C -1.323 174.053 176.094 -1.197 0.000 1.085 91 V CA -1.017 60.727 62.300 -0.926 0.000 0.945 91 V CB 1.813 33.257 31.823 -0.633 0.000 1.017 91 V HN 1.052 nan 8.190 nan 0.000 0.428 92 R N 3.109 123.259 120.500 -0.583 0.000 2.387 92 R HA 0.755 5.095 4.340 0.000 0.000 0.314 92 R C -1.317 174.952 176.300 -0.051 0.000 0.958 92 R CA -0.711 55.272 56.100 -0.195 0.000 0.846 92 R CB 1.409 31.788 30.300 0.133 0.000 1.147 92 R HN 0.901 nan 8.270 nan 0.000 0.447 93 I N 7.095 127.686 120.570 0.035 0.000 2.405 93 I HA 0.332 4.502 4.170 0.000 0.000 0.280 93 I C -2.219 173.970 176.117 0.120 0.000 1.027 93 I CA -2.567 58.780 61.300 0.079 0.000 1.161 93 I CB 1.844 39.900 38.000 0.092 0.000 1.300 93 I HN 0.420 nan 8.210 nan 0.000 0.463 94 P HA 0.359 nan 4.420 nan 0.000 0.275 94 P C -0.691 176.661 177.300 0.086 0.000 1.227 94 P CA -0.094 63.024 63.100 0.029 0.000 0.781 94 P CB 1.266 32.762 31.700 -0.339 0.000 0.906 95 I N 0.949 121.550 120.570 0.052 0.000 2.827 95 I HA 0.618 4.788 4.170 0.000 0.000 0.298 95 I C -0.227 175.733 176.117 -0.262 0.000 1.235 95 I CA -0.699 60.545 61.300 -0.093 0.000 1.021 95 I CB 2.060 39.975 38.000 -0.141 0.000 1.259 95 I HN 0.429 nan 8.210 nan 0.000 0.427 96 G N 3.519 111.864 108.800 -0.758 0.000 2.477 96 G HA2 0.209 4.169 3.960 0.000 0.000 0.304 96 G HA3 0.209 4.169 3.960 0.000 0.000 0.304 96 G C 0.062 174.380 174.900 -0.969 0.000 1.175 96 G CA -0.152 44.183 45.100 -1.275 0.000 0.907 96 G HN 0.818 nan 8.290 nan 0.000 0.509 97 Y N -1.650 118.348 120.300 -0.503 0.000 2.274 97 Y HA -0.150 4.400 4.550 0.000 0.000 0.290 97 Y C 2.225 178.095 175.900 -0.051 0.000 1.145 97 Y CA 1.520 59.563 58.100 -0.095 0.000 1.203 97 Y CB -0.609 37.890 38.460 0.066 0.000 0.984 97 Y HN 0.663 nan 8.280 nan 0.000 0.533 98 W N 1.073 121.803 121.300 -0.950 0.000 2.468 98 W HA 0.079 4.739 4.660 -0.000 0.000 0.262 98 W C 2.029 178.320 176.519 -0.381 0.000 1.241 98 W CA 0.927 57.850 57.345 -0.704 0.000 1.232 98 W CB -0.955 27.871 29.460 -1.058 0.000 1.124 98 W HN 0.115 nan 8.180 nan 0.000 0.597 99 A N -0.199 122.218 122.820 -0.671 0.000 2.067 99 A HA 0.016 4.336 4.320 0.000 0.000 0.219 99 A C 1.474 178.571 177.584 -0.810 0.000 1.158 99 A CA 1.208 52.782 52.037 -0.771 0.000 0.661 99 A CB -0.840 17.451 19.000 -1.181 0.000 0.801 99 A HN 0.418 nan 8.150 nan 0.000 0.452 100 F N -1.904 117.959 119.950 -0.146 0.000 2.637 100 F HA 0.319 4.846 4.527 0.000 0.000 0.284 100 F C 0.950 176.760 175.800 0.017 0.000 1.105 100 F CA 0.285 58.246 58.000 -0.065 0.000 1.356 100 F CB 0.489 39.453 39.000 -0.060 0.000 1.096 100 F HN 0.192 nan 8.300 nan 0.000 0.616 101 Q N 0.758 120.713 119.800 0.259 0.000 2.320 101 Q HA 0.517 4.857 4.340 0.000 0.000 0.272 101 Q C -1.821 174.378 176.000 0.331 0.000 1.023 101 Q CA -0.445 55.513 55.803 0.257 0.000 0.855 101 Q CB 2.211 31.105 28.738 0.261 0.000 1.367 101 Q HN 0.097 nan 8.270 nan 0.000 0.406 102 L N 3.635 125.016 121.223 0.264 0.000 2.331 102 L HA 0.540 4.880 4.340 0.000 0.000 0.275 102 L C -0.306 176.741 176.870 0.296 0.000 1.022 102 L CA -0.853 54.180 54.840 0.320 0.000 0.812 102 L CB 1.389 43.580 42.059 0.219 0.000 1.257 102 L HN 0.563 nan 8.230 nan 0.000 0.435 103 L N 1.041 122.477 121.223 0.354 0.000 2.456 103 L HA 0.225 4.565 4.340 0.000 0.000 0.257 103 L C -0.179 176.786 176.870 0.160 0.000 1.162 103 L CA -0.829 54.149 54.840 0.230 0.000 0.808 103 L CB 0.536 42.732 42.059 0.229 0.000 1.136 103 L HN 0.513 nan 8.230 nan 0.000 0.466 104 D N 1.947 122.413 120.400 0.109 0.000 2.458 104 D HA 0.008 4.648 4.640 0.000 0.000 0.243 104 D C 0.411 176.752 176.300 0.069 0.000 1.146 104 D CA 0.430 54.475 54.000 0.075 0.000 0.877 104 D CB 0.412 41.244 40.800 0.054 0.000 1.176 104 D HN 0.494 nan 8.370 nan 0.000 0.461 105 N N 0.345 119.071 118.700 0.043 0.000 2.984 105 N HA -0.158 4.583 4.740 0.000 0.000 0.227 105 N C -0.736 174.768 175.510 -0.011 0.000 0.903 105 N CA 0.630 53.689 53.050 0.015 0.000 0.995 105 N CB -1.024 37.479 38.487 0.026 0.000 1.065 105 N HN 0.458 nan 8.380 nan 0.000 0.585 106 D N 0.820 121.236 120.400 0.025 0.000 2.389 106 D HA 0.150 4.790 4.640 0.000 0.000 0.247 106 D C -0.860 175.291 176.300 -0.247 0.000 1.128 106 D CA -1.010 52.957 54.000 -0.054 0.000 0.884 106 D CB 0.835 41.748 40.800 0.188 0.000 1.194 106 D HN 0.152 nan 8.370 nan 0.000 0.441 107 P HA -0.041 nan 4.420 nan 0.000 0.239 107 P C -0.001 177.039 177.300 -0.434 0.000 1.188 107 P CA 0.108 62.873 63.100 -0.558 0.000 0.794 107 P CB 0.239 31.433 31.700 -0.843 0.000 0.937 108 Y N 1.290 121.370 120.300 -0.368 0.000 2.652 108 Y HA 0.090 4.640 4.550 0.000 0.000 0.344 108 Y C 1.560 177.413 175.900 -0.079 0.000 1.254 108 Y CA -0.335 57.580 58.100 -0.308 0.000 1.480 108 Y CB -0.178 37.995 38.460 -0.477 0.000 1.345 108 Y HN -0.188 nan 8.280 nan 0.000 0.617 109 V N -0.006 120.046 119.914 0.230 0.000 2.850 109 V HA 0.590 4.710 4.120 0.000 0.000 0.315 109 V C -0.442 175.858 176.094 0.344 0.000 1.064 109 V CA -1.269 61.171 62.300 0.233 0.000 0.979 109 V CB 1.680 33.624 31.823 0.201 0.000 1.039 109 V HN 0.789 nan 8.190 nan 0.000 0.452 110 Q N 0.824 120.776 119.800 0.253 0.000 2.293 110 Q HA 0.751 5.091 4.340 0.000 0.000 0.216 110 Q C 0.874 176.984 176.000 0.184 0.000 1.003 110 Q CA -0.281 55.614 55.803 0.152 0.000 0.995 110 Q CB 1.628 30.384 28.738 0.029 0.000 1.172 110 Q HN 1.443 nan 8.270 nan 0.000 0.518 111 G N -0.476 108.276 108.800 -0.080 0.000 2.260 111 G HA2 -0.208 3.752 3.960 0.000 0.000 0.179 111 G HA3 -0.208 3.752 3.960 0.000 0.000 0.179 111 G C 0.580 175.190 174.900 -0.483 0.000 1.002 111 G CA 0.109 45.164 45.100 -0.075 0.000 0.677 111 G HN 0.467 nan 8.290 nan 0.000 0.486 112 Q N 0.581 119.794 119.800 -0.979 0.000 2.167 112 Q HA 0.166 4.507 4.340 0.000 0.000 0.202 112 Q C 2.686 177.994 176.000 -1.154 0.000 0.970 112 Q CA 1.684 56.592 55.803 -1.491 0.000 0.855 112 Q CB -0.282 27.476 28.738 -1.633 0.000 0.911 112 Q HN 0.504 nan 8.270 nan 0.000 0.438 113 V N 1.362 120.776 119.914 -0.835 0.000 2.324 113 V HA -0.380 3.740 4.120 0.000 0.000 0.250 113 V C 2.438 178.258 176.094 -0.456 0.000 1.060 113 V CA 2.314 64.248 62.300 -0.609 0.000 1.042 113 V CB -0.876 30.687 31.823 -0.432 0.000 0.650 113 V HN 0.562 nan 8.190 nan 0.000 0.450 114 Q N -0.601 118.953 119.800 -0.410 0.000 2.096 114 Q HA -0.267 4.073 4.340 0.000 0.000 0.204 114 Q C 2.083 177.783 176.000 -0.501 0.000 0.982 114 Q CA 2.476 58.034 55.803 -0.409 0.000 0.850 114 Q CB -0.474 28.016 28.738 -0.414 0.000 0.901 114 Q HN 0.690 nan 8.270 nan 0.000 0.422 115 Y N 0.095 120.165 120.300 -0.384 0.000 2.337 115 Y HA -0.095 4.456 4.550 0.000 0.000 0.293 115 Y C 2.081 177.740 175.900 -0.402 0.000 1.123 115 Y CA 0.765 58.684 58.100 -0.301 0.000 1.201 115 Y CB -0.192 38.164 38.460 -0.173 0.000 1.011 115 Y HN 0.216 nan 8.280 nan 0.000 0.545 116 L N 0.752 121.688 121.223 -0.478 0.000 1.994 116 L HA -0.205 4.135 4.340 0.000 0.000 0.208 116 L C 1.936 178.567 176.870 -0.399 0.000 1.071 116 L CA 1.928 56.499 54.840 -0.449 0.000 0.745 116 L CB -0.733 40.946 42.059 -0.633 0.000 0.892 116 L HN 0.195 nan 8.230 nan 0.000 0.431 117 E N -0.509 119.475 120.200 -0.360 0.000 2.110 117 E HA -0.244 4.107 4.350 0.000 0.000 0.193 117 E C 2.136 178.521 176.600 -0.358 0.000 0.988 117 E CA 1.338 57.574 56.400 -0.273 0.000 0.804 117 E CB -0.116 29.514 29.700 -0.117 0.000 0.745 117 E HN 0.536 nan 8.360 nan 0.000 0.458 118 K N 0.537 120.640 120.400 -0.495 0.000 2.057 118 K HA -0.084 4.236 4.320 0.000 0.000 0.206 118 K C 2.225 178.035 176.600 -1.316 0.000 1.050 118 K CA 1.019 56.807 56.287 -0.831 0.000 0.935 118 K CB -0.117 31.840 32.500 -0.905 0.000 0.715 118 K HN 0.037 nan 8.250 nan 0.000 0.439 119 A N 1.405 123.670 122.820 -0.925 0.000 1.933 119 A HA -0.133 4.187 4.320 0.000 0.000 0.218 119 A C 2.075 179.339 177.584 -0.533 0.000 1.175 119 A CA 1.244 52.894 52.037 -0.645 0.000 0.628 119 A CB -0.601 18.463 19.000 0.108 0.000 0.814 119 A HN 0.166 nan 8.150 nan 0.000 0.444 120 L N -0.959 120.030 121.223 -0.391 0.000 2.141 120 L HA -0.098 4.242 4.340 0.000 0.000 0.209 120 L C 2.736 179.511 176.870 -0.158 0.000 1.094 120 L CA 0.978 55.672 54.840 -0.243 0.000 0.763 120 L CB -0.626 41.244 42.059 -0.314 0.000 0.908 120 L HN 0.498 nan 8.230 nan 0.000 0.437 121 G N -0.964 107.687 108.800 -0.247 0.000 2.421 121 G HA2 -0.202 3.758 3.960 0.000 0.000 0.217 121 G HA3 -0.202 3.758 3.960 0.000 0.000 0.217 121 G C 1.146 175.981 174.900 -0.109 0.000 1.143 121 G CA -0.022 44.993 45.100 -0.143 0.000 0.784 121 G HN 0.260 nan 8.290 nan 0.000 0.541 122 W N 1.127 122.232 121.300 -0.326 0.000 2.388 122 W HA 0.194 4.854 4.660 0.000 0.000 0.294 122 W C 2.781 179.039 176.519 -0.435 0.000 1.212 122 W CA 0.477 57.541 57.345 -0.469 0.000 1.271 122 W CB -1.162 27.797 29.460 -0.835 0.000 1.126 122 W HN 0.311 nan 8.180 nan 0.000 0.535 123 A N 0.712 123.374 122.820 -0.263 0.000 1.877 123 A HA -0.215 4.105 4.320 0.000 0.000 0.216 123 A C 2.200 179.814 177.584 0.051 0.000 1.186 123 A CA 2.110 54.161 52.037 0.023 0.000 0.620 123 A CB -0.975 18.059 19.000 0.056 0.000 0.822 123 A HN 0.249 nan 8.150 nan 0.000 0.443 124 R N -0.012 120.504 120.500 0.027 0.000 2.083 124 R HA -0.223 4.117 4.340 0.000 0.000 0.237 124 R C 2.236 178.565 176.300 0.049 0.000 1.137 124 R CA 2.155 58.284 56.100 0.048 0.000 0.951 124 R CB -0.256 30.073 30.300 0.048 0.000 0.851 124 R HN 0.477 nan 8.270 nan 0.000 0.434 125 K N 0.242 120.673 120.400 0.051 0.000 2.147 125 K HA -0.076 4.244 4.320 0.000 0.000 0.205 125 K C 0.940 177.571 176.600 0.052 0.000 1.049 125 K CA 1.781 58.101 56.287 0.054 0.000 0.936 125 K CB 0.102 32.646 32.500 0.074 0.000 0.722 125 K HN 0.230 nan 8.250 nan 0.000 0.446 126 N N 1.080 119.820 118.700 0.066 0.000 2.235 126 N HA 0.027 4.767 4.740 0.000 0.000 0.209 126 N C -0.747 174.797 175.510 0.057 0.000 1.122 126 N CA 0.151 53.239 53.050 0.063 0.000 0.845 126 N CB 0.427 38.969 38.487 0.091 0.000 1.004 126 N HN 0.209 nan 8.380 nan 0.000 0.499 127 N N 0.751 119.486 118.700 0.059 0.000 2.754 127 N HA -0.175 4.565 4.740 0.000 0.000 0.248 127 N C -0.737 174.810 175.510 0.061 0.000 1.093 127 N CA 0.722 53.808 53.050 0.061 0.000 0.699 127 N CB -1.515 37.004 38.487 0.052 0.000 1.016 127 N HN 0.427 nan 8.380 nan 0.000 0.552 128 I N 0.635 121.242 120.570 0.061 0.000 2.441 128 I HA 0.336 4.506 4.170 0.000 0.000 0.295 128 I C 0.703 176.822 176.117 0.003 0.000 0.994 128 I CA -0.732 60.580 61.300 0.020 0.000 1.144 128 I CB 1.394 39.417 38.000 0.038 0.000 1.314 128 I HN -0.200 nan 8.210 nan 0.000 0.445 129 R N 4.369 124.836 120.500 -0.056 0.000 2.596 129 R HA 0.789 5.129 4.340 0.000 0.000 0.267 129 R C -0.865 175.268 176.300 -0.278 0.000 1.026 129 R CA -0.828 55.233 56.100 -0.064 0.000 1.087 129 R CB 1.814 32.079 30.300 -0.058 0.000 1.132 129 R HN 0.322 nan 8.270 nan 0.000 0.531 130 V N 0.612 120.404 119.914 -0.203 0.000 3.049 130 V HA 0.447 4.567 4.120 0.000 0.000 0.309 130 V C -1.213 174.887 176.094 0.011 0.000 1.148 130 V CA -0.929 61.142 62.300 -0.381 0.000 0.990 130 V CB 2.725 34.452 31.823 -0.160 0.000 1.039 130 V HN 0.570 nan 8.190 nan 0.000 0.430 131 W N 2.552 123.703 121.300 -0.248 0.000 2.632 131 W HA 0.708 5.368 4.660 0.000 0.000 0.328 131 W C -0.489 176.002 176.519 -0.045 0.000 1.044 131 W CA -1.462 55.895 57.345 0.020 0.000 1.225 131 W CB 1.417 31.002 29.460 0.208 0.000 1.396 131 W HN 0.303 nan 8.180 nan 0.000 0.499 132 I N 3.087 123.779 120.570 0.204 0.000 2.321 132 I HA 0.073 4.243 4.170 0.000 0.000 0.291 132 I C -0.301 175.892 176.117 0.127 0.000 0.998 132 I CA -0.356 60.989 61.300 0.076 0.000 1.227 132 I CB 1.226 39.200 38.000 -0.044 0.000 1.368 132 I HN 0.214 nan 8.210 nan 0.000 0.466 133 D N 7.242 127.738 120.400 0.160 0.000 2.425 133 D HA 0.218 4.858 4.640 0.000 0.000 0.240 133 D C -0.853 175.548 176.300 0.168 0.000 1.080 133 D CA -0.616 53.503 54.000 0.198 0.000 0.836 133 D CB 1.510 42.514 40.800 0.340 0.000 1.125 133 D HN 0.228 nan 8.370 nan 0.000 0.525 134 L N 4.964 126.256 121.223 0.116 0.000 2.454 134 L HA 0.209 4.549 4.340 0.000 0.000 0.284 134 L C 0.480 177.431 176.870 0.135 0.000 1.139 134 L CA 0.397 55.290 54.840 0.088 0.000 0.911 134 L CB -0.038 42.050 42.059 0.049 0.000 1.262 134 L HN 0.613 nan 8.230 nan 0.000 0.453 135 H N 2.569 121.654 119.070 0.026 0.000 2.535 135 H HA 0.377 4.933 4.556 0.000 0.000 0.273 135 H C 0.597 175.958 175.328 0.055 0.000 0.983 135 H CA 0.649 56.734 56.048 0.062 0.000 1.238 135 H CB 0.530 30.364 29.762 0.120 0.000 1.412 135 H HN 0.630 nan 8.280 nan 0.000 0.562 136 G N -0.768 108.096 108.800 0.107 0.000 2.719 136 G HA2 0.624 4.584 3.960 0.000 0.000 0.298 136 G HA3 0.624 4.584 3.960 0.000 0.000 0.298 136 G C -1.362 173.697 174.900 0.265 0.000 1.433 136 G CA -0.030 45.183 45.100 0.188 0.000 1.034 136 G HN 0.375 nan 8.290 nan 0.000 0.517 137 A N 3.196 126.112 122.820 0.160 0.000 2.322 137 A HA 0.999 5.319 4.320 0.000 0.000 0.327 137 A C -2.612 174.989 177.584 0.028 0.000 1.134 137 A CA -1.769 50.304 52.037 0.060 0.000 0.831 137 A CB 1.486 20.341 19.000 -0.242 0.000 1.288 137 A HN 0.490 nan 8.150 nan 0.000 0.472 138 P HA 0.226 nan 4.420 nan 0.000 0.264 138 P C 0.906 178.195 177.300 -0.018 0.000 1.193 138 P CA 1.781 64.649 63.100 -0.386 0.000 0.763 138 P CB 0.711 32.056 31.700 -0.592 0.000 0.810 139 G N 1.924 110.757 108.800 0.056 0.000 2.225 139 G HA2 -0.261 3.699 3.960 0.000 0.000 0.254 139 G HA3 -0.261 3.699 3.960 0.000 0.000 0.254 139 G C 0.161 175.072 174.900 0.020 0.000 0.988 139 G CA 0.319 45.438 45.100 0.031 0.000 0.625 139 G HN 0.970 nan 8.290 nan 0.000 0.527 140 S N -0.902 114.828 115.700 0.051 0.000 2.966 140 S HA -0.058 4.412 4.470 0.000 0.000 0.857 140 S C 1.073 175.648 174.600 -0.041 0.000 0.947 140 S CA 1.524 59.714 58.200 -0.017 0.000 1.385 140 S CB -0.517 62.615 63.200 -0.113 0.000 0.990 140 S HN 1.881 nan 8.310 nan 0.000 0.243 141 Q N 2.627 122.339 119.800 -0.146 0.000 2.392 141 Q HA 0.102 4.442 4.340 0.000 0.000 0.203 141 Q C 0.635 176.542 176.000 -0.155 0.000 0.917 141 Q CA 1.291 56.980 55.803 -0.191 0.000 0.939 141 Q CB -0.217 28.201 28.738 -0.533 0.000 1.063 141 Q HN 0.959 nan 8.270 nan 0.000 0.516 142 N N -1.637 116.904 118.700 -0.265 0.000 1.938 142 N HA 0.153 4.894 4.740 0.000 0.000 0.225 142 N C 0.858 176.035 175.510 -0.554 0.000 1.400 142 N CA 0.369 53.142 53.050 -0.461 0.000 0.772 142 N CB 0.085 37.975 38.487 -0.994 0.000 1.124 142 N HN 0.172 nan 8.380 nan 0.000 0.513 143 G N -0.285 108.176 108.800 -0.565 0.000 2.166 143 G HA2 -0.284 3.676 3.960 0.000 0.000 0.260 143 G HA3 -0.284 3.676 3.960 0.000 0.000 0.260 143 G C -0.529 174.286 174.900 -0.142 0.000 0.986 143 G CA 0.551 45.272 45.100 -0.632 0.000 0.683 143 G HN 0.268 nan 8.290 nan 0.000 0.527 144 F N 0.881 120.770 119.950 -0.103 0.000 2.377 144 F HA 0.439 4.966 4.527 0.000 0.000 0.328 144 F C 1.585 177.357 175.800 -0.046 0.000 1.094 144 F CA -1.516 56.436 58.000 -0.079 0.000 1.093 144 F CB 0.940 39.891 39.000 -0.083 0.000 1.214 144 F HN 0.116 nan 8.300 nan 0.000 0.518 145 D N -0.167 120.323 120.400 0.151 0.000 2.219 145 D HA -0.208 4.432 4.640 0.000 0.000 0.205 145 D C 1.124 177.526 176.300 0.169 0.000 0.970 145 D CA 1.251 55.311 54.000 0.100 0.000 0.851 145 D CB -0.778 40.023 40.800 0.003 0.000 0.943 145 D HN 0.470 nan 8.370 nan 0.000 0.488 146 N N 0.774 119.593 118.700 0.199 0.000 2.550 146 N HA -0.136 4.604 4.740 0.000 0.000 0.186 146 N C 1.088 176.794 175.510 0.327 0.000 1.110 146 N CA 1.156 54.374 53.050 0.280 0.000 0.912 146 N CB -0.577 38.060 38.487 0.251 0.000 0.968 146 N HN 0.328 nan 8.380 nan 0.000 0.448 147 S N -2.494 113.359 115.700 0.255 0.000 2.528 147 S HA 0.360 4.830 4.470 0.000 0.000 0.219 147 S C 1.540 176.394 174.600 0.424 0.000 0.985 147 S CA 0.340 58.686 58.200 0.243 0.000 0.914 147 S CB -0.272 62.990 63.200 0.103 0.000 0.776 147 S HN 0.578 nan 8.310 nan 0.000 0.526 148 G N 0.358 109.397 108.800 0.398 0.000 2.279 148 G HA2 -0.192 3.768 3.960 0.000 0.000 0.223 148 G HA3 -0.192 3.768 3.960 0.000 0.000 0.223 148 G C -0.287 174.780 174.900 0.278 0.000 1.015 148 G CA 0.071 45.404 45.100 0.387 0.000 0.621 148 G HN 0.755 nan 8.290 nan 0.000 0.506 149 L N 1.468 122.811 121.223 0.199 0.000 2.457 149 L HA 0.713 5.053 4.340 0.000 0.000 0.266 149 L C 0.283 177.144 176.870 -0.014 0.000 0.979 149 L CA -0.813 54.065 54.840 0.063 0.000 0.857 149 L CB 1.331 43.368 42.059 -0.036 0.000 1.213 149 L HN 0.314 nan 8.230 nan 0.000 0.418 150 R N 3.085 123.587 120.500 0.002 0.000 2.539 150 R HA 0.236 4.576 4.340 0.000 0.000 0.275 150 R C -0.143 176.079 176.300 -0.129 0.000 1.077 150 R CA 0.249 56.320 56.100 -0.047 0.000 1.097 150 R CB 0.503 30.788 30.300 -0.025 0.000 1.018 150 R HN 0.778 nan 8.270 nan 0.000 0.483 151 D N 0.187 120.477 120.400 -0.183 0.000 3.059 151 D HA -0.162 4.478 4.640 0.000 0.000 0.220 151 D C -1.045 175.039 176.300 -0.360 0.000 1.169 151 D CA 1.215 55.095 54.000 -0.201 0.000 0.902 151 D CB -0.882 39.890 40.800 -0.047 0.000 1.116 151 D HN 0.333 nan 8.370 nan 0.000 0.417 152 S N -0.982 114.365 115.700 -0.589 0.000 2.513 152 S HA 0.600 5.070 4.470 0.000 0.000 0.299 152 S C -0.561 173.585 174.600 -0.755 0.000 1.087 152 S CA -0.572 57.355 58.200 -0.454 0.000 1.012 152 S CB 1.379 64.435 63.200 -0.241 0.000 1.044 152 S HN 0.136 nan 8.310 nan 0.000 0.485 153 Y N 1.571 121.849 120.300 -0.037 0.000 2.501 153 Y HA 0.401 4.951 4.550 0.000 0.000 0.331 153 Y C 0.671 176.562 175.900 -0.015 0.000 0.950 153 Y CA -0.682 57.397 58.100 -0.036 0.000 1.120 153 Y CB 0.107 38.537 38.460 -0.050 0.000 1.154 153 Y HN 0.526 nan 8.280 nan 0.000 0.630 154 N N 0.255 118.990 118.700 0.058 0.000 2.238 154 N HA -0.018 4.722 4.740 0.000 0.000 0.222 154 N C 1.417 176.952 175.510 0.041 0.000 1.133 154 N CA 0.073 53.147 53.050 0.039 0.000 0.854 154 N CB 0.050 38.539 38.487 0.003 0.000 1.041 154 N HN 0.487 nan 8.380 nan 0.000 0.510 155 F N 2.149 122.048 119.950 -0.085 0.000 2.192 155 F HA -0.151 4.376 4.527 0.000 0.000 0.301 155 F C 1.579 177.293 175.800 -0.143 0.000 1.079 155 F CA 1.701 59.621 58.000 -0.135 0.000 1.303 155 F CB 0.112 39.009 39.000 -0.171 0.000 1.024 155 F HN 0.041 nan 8.300 nan 0.000 0.494 156 Q N 0.283 119.867 119.800 -0.359 0.000 2.280 156 Q HA 0.084 4.424 4.340 0.000 0.000 0.202 156 Q C -0.422 175.432 176.000 -0.242 0.000 0.903 156 Q CA -0.211 55.325 55.803 -0.445 0.000 0.948 156 Q CB -0.078 28.476 28.738 -0.307 0.000 1.058 156 Q HN 0.349 nan 8.270 nan 0.000 0.493 157 N N -0.055 118.547 118.700 -0.162 0.000 2.430 157 N HA 0.363 5.103 4.740 0.000 0.000 0.298 157 N C 0.539 175.992 175.510 -0.095 0.000 1.130 157 N CA 0.644 53.633 53.050 -0.101 0.000 0.894 157 N CB 1.584 40.038 38.487 -0.055 0.000 1.209 157 N HN 0.197 nan 8.380 nan 0.000 0.503 158 G N 1.556 110.314 108.800 -0.071 0.000 2.611 158 G HA2 -0.307 3.653 3.960 0.000 0.000 0.301 158 G HA3 -0.307 3.653 3.960 0.000 0.000 0.301 158 G C -0.149 174.710 174.900 -0.068 0.000 1.233 158 G CA 0.396 45.463 45.100 -0.055 0.000 0.993 158 G HN 0.618 nan 8.290 nan 0.000 0.553 159 D N 1.518 121.885 120.400 -0.054 0.000 2.368 159 D HA 0.121 4.761 4.640 0.000 0.000 0.218 159 D C 1.946 178.206 176.300 -0.067 0.000 1.112 159 D CA -0.071 53.898 54.000 -0.052 0.000 0.834 159 D CB -0.134 40.651 40.800 -0.025 0.000 0.953 159 D HN 0.291 nan 8.370 nan 0.000 0.505 160 N N 0.360 119.003 118.700 -0.094 0.000 2.149 160 N HA -0.110 4.630 4.740 0.000 0.000 0.188 160 N C 1.638 177.078 175.510 -0.117 0.000 1.019 160 N CA 1.071 54.065 53.050 -0.095 0.000 0.857 160 N CB -0.185 38.257 38.487 -0.076 0.000 0.997 160 N HN 0.142 nan 8.380 nan 0.000 0.426 161 T N 1.543 115.942 114.554 -0.258 0.000 2.777 161 T HA -0.051 4.299 4.350 0.000 0.000 0.266 161 T C 1.842 176.538 174.700 -0.007 0.000 1.040 161 T CA 0.840 62.764 62.100 -0.294 0.000 1.141 161 T CB 0.003 68.589 68.868 -0.470 0.000 0.868 161 T HN 0.198 nan 8.240 nan 0.000 0.444 162 Q N 0.605 120.395 119.800 -0.017 0.000 2.079 162 Q HA -0.009 4.331 4.340 0.000 0.000 0.200 162 Q C 2.627 178.651 176.000 0.040 0.000 0.974 162 Q CA 0.916 56.737 55.803 0.031 0.000 0.840 162 Q CB -0.776 27.966 28.738 0.007 0.000 0.898 162 Q HN 0.386 nan 8.270 nan 0.000 0.430 163 V N 0.954 120.876 119.914 0.014 0.000 2.407 163 V HA -0.218 3.903 4.120 0.000 0.000 0.248 163 V C 2.217 178.332 176.094 0.035 0.000 1.055 163 V CA 2.033 64.341 62.300 0.013 0.000 1.049 163 V CB -0.870 30.939 31.823 -0.023 0.000 0.662 163 V HN 0.384 nan 8.190 nan 0.000 0.455 164 T N 0.353 114.957 114.554 0.082 0.000 2.746 164 T HA -0.130 4.220 4.350 0.000 0.000 0.267 164 T C 1.891 176.694 174.700 0.173 0.000 1.039 164 T CA 1.405 63.602 62.100 0.160 0.000 1.142 164 T CB -0.274 68.783 68.868 0.314 0.000 0.866 164 T HN 0.304 nan 8.240 nan 0.000 0.444 165 L N 1.093 122.440 121.223 0.206 0.000 2.083 165 L HA -0.097 4.243 4.340 0.000 0.000 0.209 165 L C 2.619 179.472 176.870 -0.029 0.000 1.083 165 L CA 1.085 55.989 54.840 0.105 0.000 0.752 165 L CB -0.494 41.649 42.059 0.139 0.000 0.899 165 L HN 0.253 nan 8.230 nan 0.000 0.433 166 N N -0.358 118.337 118.700 -0.008 0.000 2.142 166 N HA -0.147 4.593 4.740 0.000 0.000 0.186 166 N C 1.690 177.139 175.510 -0.101 0.000 1.023 166 N CA 1.125 54.150 53.050 -0.041 0.000 0.852 166 N CB -0.010 38.475 38.487 -0.002 0.000 0.998 166 N HN 0.010 nan 8.380 nan 0.000 0.424 167 V N 0.760 120.625 119.914 -0.082 0.000 2.358 167 V HA -0.163 3.958 4.120 0.000 0.000 0.246 167 V C 2.294 178.158 176.094 -0.383 0.000 1.047 167 V CA 1.240 63.447 62.300 -0.154 0.000 1.035 167 V CB -0.539 31.276 31.823 -0.014 0.000 0.658 167 V HN 0.336 nan 8.190 nan 0.000 0.452 168 L N -0.046 120.941 121.223 -0.393 0.000 2.083 168 L HA -0.205 4.135 4.340 0.000 0.000 0.209 168 L C 2.307 178.499 176.870 -1.130 0.000 1.083 168 L CA 1.739 56.097 54.840 -0.803 0.000 0.752 168 L CB -0.694 40.909 42.059 -0.761 0.000 0.899 168 L HN 0.381 nan 8.230 nan 0.000 0.433 169 N N -0.949 117.379 118.700 -0.620 0.000 2.149 169 N HA -0.163 4.577 4.740 0.000 0.000 0.188 169 N C 1.712 177.060 175.510 -0.270 0.000 1.019 169 N CA 1.682 54.527 53.050 -0.342 0.000 0.857 169 N CB -0.059 38.358 38.487 -0.117 0.000 0.997 169 N HN 0.189 nan 8.380 nan 0.000 0.426 170 T N 0.208 114.571 114.554 -0.319 0.000 2.737 170 T HA 0.002 4.352 4.350 0.000 0.000 0.265 170 T C 1.882 176.363 174.700 -0.366 0.000 1.038 170 T CA 0.727 62.657 62.100 -0.284 0.000 1.144 170 T CB -0.184 68.523 68.868 -0.268 0.000 0.866 170 T HN 0.173 nan 8.240 nan 0.000 0.434 171 I N 0.416 120.666 120.570 -0.533 0.000 2.286 171 I HA -0.130 4.040 4.170 0.000 0.000 0.248 171 I C 1.896 177.973 176.117 -0.068 0.000 1.115 171 I CA 1.053 62.140 61.300 -0.356 0.000 1.392 171 I CB -0.273 37.471 38.000 -0.427 0.000 1.065 171 I HN 0.150 nan 8.210 nan 0.000 0.418 172 F N 1.211 121.069 119.950 -0.153 0.000 2.113 172 F HA -0.157 4.370 4.527 0.000 0.000 0.297 172 F C 2.430 178.158 175.800 -0.121 0.000 1.103 172 F CA 1.158 59.088 58.000 -0.117 0.000 1.248 172 F CB -1.163 37.762 39.000 -0.125 0.000 0.999 172 F HN -0.050 nan 8.300 nan 0.000 0.475 173 K N 0.253 120.675 120.400 0.037 0.000 2.097 173 K HA -0.144 4.176 4.320 0.000 0.000 0.206 173 K C 1.982 178.513 176.600 -0.115 0.000 1.049 173 K CA 1.254 57.520 56.287 -0.035 0.000 0.933 173 K CB -0.138 32.329 32.500 -0.055 0.000 0.717 173 K HN 0.253 nan 8.250 nan 0.000 0.442 174 K N -0.474 119.764 120.400 -0.270 0.000 2.137 174 K HA -0.051 4.269 4.320 0.000 0.000 0.202 174 K C 1.221 177.518 176.600 -0.505 0.000 1.052 174 K CA 1.071 57.052 56.287 -0.511 0.000 0.961 174 K CB 0.182 32.064 32.500 -1.029 0.000 0.741 174 K HN 0.149 nan 8.250 nan 0.000 0.452 175 Y N -1.122 119.218 120.300 0.065 0.000 2.481 175 Y HA 0.256 4.806 4.550 0.000 0.000 0.247 175 Y C 1.686 177.651 175.900 0.109 0.000 1.151 175 Y CA -0.353 57.791 58.100 0.073 0.000 1.238 175 Y CB 0.739 39.152 38.460 -0.078 0.000 1.179 175 Y HN 0.007 nan 8.280 nan 0.000 0.524 176 G N -0.379 108.527 108.800 0.175 0.000 3.277 176 G HA2 0.367 4.327 3.960 0.000 0.000 0.243 176 G HA3 0.367 4.327 3.960 0.000 0.000 0.243 176 G C 0.763 175.703 174.900 0.067 0.000 1.107 176 G CA 0.352 45.517 45.100 0.108 0.000 0.771 176 G HN 0.387 nan 8.290 nan 0.000 0.544 177 G N 0.555 109.405 108.800 0.084 0.000 2.606 177 G HA2 0.323 4.283 3.960 0.000 0.000 0.262 177 G HA3 0.323 4.283 3.960 0.000 0.000 0.262 177 G C 0.927 175.859 174.900 0.054 0.000 1.394 177 G CA 0.063 45.190 45.100 0.045 0.000 1.044 177 G HN 0.262 nan 8.290 nan 0.000 0.553 178 N N -0.668 118.041 118.700 0.016 0.000 2.309 178 N HA -0.070 4.670 4.740 0.000 0.000 0.182 178 N C 1.473 176.956 175.510 -0.045 0.000 1.018 178 N CA 1.649 54.699 53.050 0.000 0.000 0.876 178 N CB -0.070 38.409 38.487 -0.013 0.000 0.972 178 N HN 0.503 nan 8.380 nan 0.000 0.434 179 E N -0.403 119.733 120.200 -0.108 0.000 2.118 179 E HA -0.176 4.174 4.350 0.000 0.000 0.195 179 E C 0.341 176.657 176.600 -0.473 0.000 0.992 179 E CA 1.248 57.450 56.400 -0.330 0.000 0.804 179 E CB -0.237 29.188 29.700 -0.458 0.000 0.741 179 E HN 0.626 nan 8.360 nan 0.000 0.458 180 Y N -0.500 119.832 120.300 0.054 0.000 2.696 180 Y HA 0.200 4.750 4.550 0.000 0.000 0.260 180 Y C 1.562 177.504 175.900 0.071 0.000 1.165 180 Y CA -0.081 58.060 58.100 0.068 0.000 1.189 180 Y CB 0.184 38.713 38.460 0.115 0.000 1.180 180 Y HN 0.030 nan 8.280 nan 0.000 0.538 181 S N -0.615 115.172 115.700 0.144 0.000 2.440 181 S HA -0.195 4.275 4.470 0.000 0.000 0.238 181 S C 1.365 176.043 174.600 0.130 0.000 1.010 181 S CA 1.650 59.928 58.200 0.129 0.000 0.972 181 S CB -0.223 63.030 63.200 0.089 0.000 0.774 181 S HN 0.585 nan 8.310 nan 0.000 0.501 182 D N 0.440 120.909 120.400 0.116 0.000 2.339 182 D HA 0.111 4.751 4.640 0.000 0.000 0.217 182 D C 1.429 177.808 176.300 0.131 0.000 1.050 182 D CA 0.142 54.208 54.000 0.111 0.000 0.856 182 D CB 0.105 40.951 40.800 0.076 0.000 0.922 182 D HN 0.486 nan 8.370 nan 0.000 0.518 183 V N -0.108 119.900 119.914 0.157 0.000 3.058 183 V HA 0.079 4.199 4.120 0.000 0.000 0.233 183 V C 0.870 177.042 176.094 0.130 0.000 1.255 183 V CA -0.012 62.371 62.300 0.138 0.000 1.267 183 V CB 1.042 32.959 31.823 0.156 0.000 1.049 183 V HN -0.045 nan 8.190 nan 0.000 0.486 184 V N 4.044 124.056 119.914 0.163 0.000 2.415 184 V HA 0.162 4.282 4.120 0.000 0.000 0.267 184 V C 0.883 177.102 176.094 0.208 0.000 1.042 184 V CA 0.461 62.857 62.300 0.160 0.000 1.000 184 V CB 0.622 32.535 31.823 0.150 0.000 1.015 184 V HN 0.551 nan 8.190 nan 0.000 0.478 185 I N 2.009 122.746 120.570 0.279 0.000 3.941 185 I HA 0.726 4.896 4.170 0.000 0.000 0.335 185 I C 0.640 177.024 176.117 0.444 0.000 1.402 185 I CA -0.046 61.464 61.300 0.350 0.000 1.112 185 I CB 0.452 38.618 38.000 0.276 0.000 1.043 185 I HN 0.582 nan 8.210 nan 0.000 0.395 186 G N 1.556 110.547 108.800 0.319 0.000 2.498 186 G HA2 0.517 4.477 3.960 0.000 0.000 0.301 186 G HA3 0.517 4.477 3.960 0.000 0.000 0.301 186 G C -1.617 173.231 174.900 -0.087 0.000 1.577 186 G CA -0.611 44.469 45.100 -0.033 0.000 0.868 186 G HN 0.124 nan 8.290 nan 0.000 0.599 187 I N 1.122 121.593 120.570 -0.165 0.000 2.410 187 I HA 0.328 4.498 4.170 0.000 0.000 0.286 187 I C 0.004 176.022 176.117 -0.164 0.000 1.009 187 I CA -0.580 60.683 61.300 -0.062 0.000 1.111 187 I CB 2.174 40.222 38.000 0.080 0.000 1.262 187 I HN 0.570 nan 8.210 nan 0.000 0.443 188 E N 6.288 126.403 120.200 -0.143 0.000 2.089 188 E HA 0.250 4.600 4.350 0.000 0.000 0.284 188 E C 0.651 177.225 176.600 -0.043 0.000 1.023 188 E CA -0.375 55.920 56.400 -0.174 0.000 0.819 188 E CB 0.950 30.581 29.700 -0.114 0.000 1.076 188 E HN 0.642 nan 8.360 nan 0.000 0.396 189 L N 3.918 125.108 121.223 -0.055 0.000 2.079 189 L HA -0.055 4.285 4.340 0.000 0.000 0.210 189 L C 0.553 177.544 176.870 0.202 0.000 1.081 189 L CA 0.756 55.641 54.840 0.075 0.000 0.752 189 L CB -0.254 41.839 42.059 0.056 0.000 0.896 189 L HN 0.490 nan 8.230 nan 0.000 0.433 190 L N -0.444 120.878 121.223 0.165 0.000 2.751 190 L HA 0.311 4.652 4.340 0.000 0.000 0.261 190 L C -0.747 176.135 176.870 0.021 0.000 0.927 190 L CA -0.392 54.518 54.840 0.117 0.000 0.968 190 L CB 1.122 43.294 42.059 0.188 0.000 1.432 190 L HN -0.098 nan 8.230 nan 0.000 0.439 191 N N 3.352 122.017 118.700 -0.059 0.000 2.513 191 N HA 0.191 4.931 4.740 0.000 0.000 0.268 191 N C -0.399 174.915 175.510 -0.326 0.000 1.180 191 N CA 0.609 53.546 53.050 -0.187 0.000 0.948 191 N CB 0.515 38.819 38.487 -0.306 0.000 1.083 191 N HN 0.639 nan 8.380 nan 0.000 0.455 192 E N 0.215 119.999 120.200 -0.693 0.000 2.106 192 E HA -0.203 4.147 4.350 0.000 0.000 0.175 192 E C -2.110 174.463 176.600 -0.044 0.000 1.448 192 E CA -0.021 56.068 56.400 -0.518 0.000 0.672 192 E CB -1.274 28.349 29.700 -0.128 0.000 1.057 192 E HN 0.565 nan 8.360 nan 0.000 0.321 193 P HA -0.032 nan 4.420 nan 0.000 0.267 193 P C -0.129 177.296 177.300 0.207 0.000 1.205 193 P CA -0.220 62.893 63.100 0.021 0.000 0.765 193 P CB 0.566 32.287 31.700 0.034 0.000 0.828 194 L N 4.566 125.862 121.223 0.122 0.000 2.404 194 L HA 0.264 4.604 4.340 0.000 0.000 0.277 194 L C 1.682 178.627 176.870 0.126 0.000 1.184 194 L CA 0.394 55.319 54.840 0.143 0.000 1.013 194 L CB -0.765 41.235 42.059 -0.098 0.000 1.318 194 L HN 0.563 nan 8.230 nan 0.000 0.435 195 G N 4.745 113.687 108.800 0.235 0.000 2.703 195 G HA2 -0.304 3.656 3.960 0.000 0.000 0.222 195 G HA3 -0.304 3.656 3.960 0.000 0.000 0.222 195 G C -0.692 174.228 174.900 0.033 0.000 1.183 195 G CA 1.113 46.288 45.100 0.126 0.000 0.775 195 G HN 0.621 nan 8.290 nan 0.000 0.615 196 P HA -0.042 nan 4.420 nan 0.000 0.220 196 P C 1.821 179.083 177.300 -0.063 0.000 1.144 196 P CA 1.739 64.820 63.100 -0.033 0.000 0.800 196 P CB -0.132 31.540 31.700 -0.046 0.000 0.772 197 V N -5.916 113.951 119.914 -0.078 0.000 3.578 197 V HA 0.240 4.360 4.120 0.000 0.000 0.290 197 V C 0.584 176.640 176.094 -0.064 0.000 1.376 197 V CA 0.166 62.395 62.300 -0.119 0.000 1.083 197 V CB -0.681 30.993 31.823 -0.249 0.000 0.911 197 V HN -0.142 nan 8.190 nan 0.000 0.433 198 L N 0.910 122.119 121.223 -0.023 0.000 2.365 198 L HA 0.539 4.879 4.340 0.000 0.000 0.267 198 L C 0.163 177.022 176.870 -0.019 0.000 1.033 198 L CA -0.670 54.166 54.840 -0.005 0.000 0.802 198 L CB 0.892 42.972 42.059 0.036 0.000 1.267 198 L HN 0.102 nan 8.230 nan 0.000 0.457 199 N N 1.501 120.185 118.700 -0.027 0.000 2.415 199 N HA 0.087 4.827 4.740 0.000 0.000 0.246 199 N C 0.574 176.072 175.510 -0.020 0.000 1.078 199 N CA -0.252 52.780 53.050 -0.029 0.000 0.942 199 N CB 1.086 39.549 38.487 -0.040 0.000 1.140 199 N HN 0.561 nan 8.380 nan 0.000 0.501 200 M N 1.749 121.342 119.600 -0.011 0.000 2.213 200 M HA -0.120 4.360 4.480 0.000 0.000 0.263 200 M C 0.751 177.052 176.300 0.002 0.000 1.062 200 M CA 1.132 56.431 55.300 -0.001 0.000 1.105 200 M CB -0.548 32.051 32.600 -0.001 0.000 1.385 200 M HN 0.483 nan 8.290 nan 0.000 0.417 201 D N 0.341 120.743 120.400 0.002 0.000 2.144 201 D HA -0.110 4.530 4.640 0.000 0.000 0.200 201 D C 2.005 178.320 176.300 0.025 0.000 0.978 201 D CA 1.119 55.128 54.000 0.016 0.000 0.833 201 D CB -0.071 40.738 40.800 0.015 0.000 0.961 201 D HN 0.377 nan 8.370 nan 0.000 0.470 202 K N 0.088 120.488 120.400 0.000 0.000 2.103 202 K HA -0.070 4.250 4.320 0.000 0.000 0.204 202 K C 2.025 178.631 176.600 0.009 0.000 1.052 202 K CA 0.199 56.483 56.287 -0.006 0.000 0.945 202 K CB -0.051 32.410 32.500 -0.064 0.000 0.722 202 K HN 0.002 nan 8.250 nan 0.000 0.443 203 L N 1.947 123.154 121.223 -0.026 0.000 2.046 203 L HA -0.171 4.169 4.340 0.000 0.000 0.208 203 L C 1.736 178.529 176.870 -0.128 0.000 1.077 203 L CA 1.847 56.631 54.840 -0.094 0.000 0.747 203 L CB -0.172 41.812 42.059 -0.125 0.000 0.896 203 L HN -0.031 nan 8.230 nan 0.000 0.432 204 K N -1.051 119.342 120.400 -0.010 0.000 2.097 204 K HA -0.232 4.089 4.320 0.000 0.000 0.206 204 K C 2.155 178.959 176.600 0.341 0.000 1.049 204 K CA 1.463 57.814 56.287 0.107 0.000 0.933 204 K CB -0.160 32.335 32.500 -0.008 0.000 0.717 204 K HN 0.299 nan 8.250 nan 0.000 0.442 205 Q N 0.521 120.457 119.800 0.226 0.000 2.124 205 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 205 Q C 1.745 177.896 176.000 0.251 0.000 0.977 205 Q CA 1.471 57.410 55.803 0.226 0.000 0.850 205 Q CB -0.304 28.521 28.738 0.145 0.000 0.901 205 Q HN 0.332 nan 8.270 nan 0.000 0.429 206 F N -0.369 119.636 119.950 0.092 0.000 2.102 206 F HA -0.166 4.361 4.527 0.000 0.000 0.298 206 F C 1.386 177.358 175.800 0.287 0.000 1.105 206 F CA 1.215 59.289 58.000 0.124 0.000 1.239 206 F CB -0.372 38.666 39.000 0.064 0.000 0.991 206 F HN 0.094 nan 8.300 nan 0.000 0.474 207 F N 0.234 120.258 119.950 0.124 0.000 2.102 207 F HA -0.162 4.365 4.527 0.000 0.000 0.298 207 F C 2.288 178.121 175.800 0.054 0.000 1.105 207 F CA 1.136 59.157 58.000 0.036 0.000 1.239 207 F CB -1.543 37.643 39.000 0.310 0.000 0.991 207 F HN 0.099 nan 8.300 nan 0.000 0.474 208 L N 0.394 121.845 121.223 0.380 0.000 2.046 208 L HA -0.196 4.144 4.340 0.000 0.000 0.208 208 L C 1.990 178.938 176.870 0.129 0.000 1.077 208 L CA 1.865 56.816 54.840 0.185 0.000 0.747 208 L CB -1.030 41.146 42.059 0.194 0.000 0.896 208 L HN -0.022 nan 8.230 nan 0.000 0.432 209 D N -0.574 119.884 120.400 0.096 0.000 2.117 209 D HA -0.138 4.502 4.640 0.000 0.000 0.197 209 D C 2.088 178.403 176.300 0.025 0.000 0.987 209 D CA 1.444 55.477 54.000 0.054 0.000 0.829 209 D CB -0.480 40.355 40.800 0.058 0.000 0.961 209 D HN 0.499 nan 8.370 nan 0.000 0.460 210 G N -0.286 108.491 108.800 -0.040 0.000 2.404 210 G HA2 -0.303 3.657 3.960 0.000 0.000 0.215 210 G HA3 -0.303 3.657 3.960 0.000 0.000 0.215 210 G C 1.618 176.508 174.900 -0.016 0.000 1.174 210 G CA 0.717 45.847 45.100 0.049 0.000 0.780 210 G HN 0.305 nan 8.290 nan 0.000 0.537 211 Y N 2.123 122.333 120.300 -0.150 0.000 2.097 211 Y HA -0.203 4.347 4.550 0.000 0.000 0.282 211 Y C 2.738 178.493 175.900 -0.241 0.000 1.152 211 Y CA 2.263 60.211 58.100 -0.254 0.000 1.136 211 Y CB -0.253 38.056 38.460 -0.253 0.000 0.975 211 Y HN 0.131 nan 8.280 nan 0.000 0.498 212 N N -0.345 118.324 118.700 -0.052 0.000 2.120 212 N HA -0.200 4.540 4.740 0.000 0.000 0.188 212 N C 2.170 177.573 175.510 -0.180 0.000 1.024 212 N CA 1.451 54.439 53.050 -0.103 0.000 0.852 212 N CB -0.770 37.740 38.487 0.038 0.000 1.003 212 N HN 0.410 nan 8.380 nan 0.000 0.424 213 S N 0.668 116.307 115.700 -0.102 0.000 2.368 213 S HA -0.071 4.399 4.470 0.000 0.000 0.225 213 S C 1.883 176.365 174.600 -0.196 0.000 1.030 213 S CA 0.629 58.808 58.200 -0.034 0.000 0.999 213 S CB -0.307 62.996 63.200 0.171 0.000 0.844 213 S HN 0.229 nan 8.310 nan 0.000 0.459 214 L N 2.235 123.096 121.223 -0.603 0.000 2.017 214 L HA 0.024 4.364 4.340 0.000 0.000 0.208 214 L C 2.504 179.023 176.870 -0.585 0.000 1.073 214 L CA 1.793 56.033 54.840 -0.999 0.000 0.745 214 L CB -0.724 40.418 42.059 -1.527 0.000 0.894 214 L HN 0.182 nan 8.230 nan 0.000 0.432 215 R N -0.383 119.753 120.500 -0.605 0.000 2.096 215 R HA -0.127 4.213 4.340 0.000 0.000 0.235 215 R C 2.175 178.342 176.300 -0.222 0.000 1.127 215 R CA 1.442 57.278 56.100 -0.441 0.000 0.968 215 R CB -0.644 29.338 30.300 -0.531 0.000 0.861 215 R HN 0.622 nan 8.270 nan 0.000 0.440 216 Q N -0.135 119.552 119.800 -0.187 0.000 2.291 216 Q HA -0.095 4.245 4.340 0.000 0.000 0.206 216 Q C 1.634 177.592 176.000 -0.071 0.000 0.976 216 Q CA 1.807 57.554 55.803 -0.093 0.000 0.875 216 Q CB -0.066 28.635 28.738 -0.063 0.000 0.927 216 Q HN 0.462 nan 8.270 nan 0.000 0.450 217 T N -4.062 110.434 114.554 -0.095 0.000 3.148 217 T HA 0.198 4.548 4.350 0.000 0.000 0.253 217 T C 1.307 175.975 174.700 -0.052 0.000 1.134 217 T CA 0.574 62.639 62.100 -0.059 0.000 1.051 217 T CB 0.428 69.266 68.868 -0.051 0.000 0.959 217 T HN 0.411 nan 8.240 nan 0.000 0.525 218 G N 0.669 109.433 108.800 -0.060 0.000 2.157 218 G HA2 -0.237 3.723 3.960 0.000 0.000 0.239 218 G HA3 -0.237 3.723 3.960 0.000 0.000 0.239 218 G C 0.154 175.038 174.900 -0.028 0.000 0.982 218 G CA 0.181 45.266 45.100 -0.025 0.000 0.650 218 G HN 0.926 nan 8.290 nan 0.000 0.527 219 S N -0.380 115.266 115.700 -0.090 0.000 2.565 219 S HA 0.511 4.981 4.470 0.000 0.000 0.276 219 S C 1.457 175.993 174.600 -0.107 0.000 1.326 219 S CA 0.419 58.559 58.200 -0.099 0.000 1.045 219 S CB 1.524 64.612 63.200 -0.186 0.000 0.918 219 S HN 1.575 nan 8.310 nan 0.000 0.505 220 V N 1.957 121.857 119.914 -0.023 0.000 3.319 220 V HA 0.363 4.483 4.120 0.000 0.000 0.317 220 V C 0.486 176.556 176.094 -0.041 0.000 1.411 220 V CA -0.345 61.974 62.300 0.032 0.000 1.112 220 V CB -0.564 31.429 31.823 0.283 0.000 1.031 220 V HN 0.727 nan 8.190 nan 0.000 0.448 221 T N 4.292 118.794 114.554 -0.087 0.000 2.916 221 T HA 0.278 4.628 4.350 0.000 0.000 0.303 221 T C -2.384 172.238 174.700 -0.131 0.000 1.025 221 T CA -0.114 61.958 62.100 -0.047 0.000 1.142 221 T CB 0.755 69.590 68.868 -0.055 0.000 0.947 221 T HN 0.347 nan 8.240 nan 0.000 0.544 222 P HA 0.135 nan 4.420 nan 0.000 0.265 222 P C -0.729 176.448 177.300 -0.204 0.000 1.193 222 P CA -0.253 62.805 63.100 -0.070 0.000 0.765 222 P CB 0.370 32.112 31.700 0.071 0.000 0.823 223 V N 5.592 125.352 119.914 -0.256 0.000 2.406 223 V HA 0.203 4.323 4.120 0.000 0.000 0.272 223 V C 0.429 176.291 176.094 -0.386 0.000 1.043 223 V CA -0.337 61.785 62.300 -0.296 0.000 0.915 223 V CB 0.661 32.354 31.823 -0.216 0.000 0.988 223 V HN 0.362 nan 8.190 nan 0.000 0.466 224 I N 6.642 126.922 120.570 -0.484 0.000 2.336 224 I HA 0.468 4.638 4.170 0.000 0.000 0.292 224 I C 0.001 175.769 176.117 -0.581 0.000 0.991 224 I CA -0.361 60.562 61.300 -0.627 0.000 1.227 224 I CB 1.329 38.734 38.000 -0.991 0.000 1.366 224 I HN 0.575 nan 8.210 nan 0.000 0.466 225 I N 3.029 123.197 120.570 -0.669 0.000 2.404 225 I HA 0.468 4.638 4.170 0.000 0.000 0.293 225 I C 0.206 175.888 176.117 -0.724 0.000 0.992 225 I CA -0.632 60.137 61.300 -0.885 0.000 1.149 225 I CB 1.828 39.056 38.000 -1.288 0.000 1.315 225 I HN 0.522 nan 8.210 nan 0.000 0.446 226 H N 5.524 124.232 119.070 -0.603 0.000 2.615 226 H HA 0.065 4.621 4.556 0.000 0.000 0.363 226 H C 0.106 175.121 175.328 -0.521 0.000 1.148 226 H CA 0.151 55.903 56.048 -0.493 0.000 1.401 226 H CB 1.731 31.270 29.762 -0.371 0.000 1.461 226 H HN 0.937 nan 8.280 nan 0.000 0.588 227 D N 2.745 122.380 120.400 -1.275 0.000 2.371 227 D HA -0.048 4.592 4.640 0.000 0.000 0.221 227 D C 1.048 177.297 176.300 -0.084 0.000 0.986 227 D CA 0.685 54.342 54.000 -0.572 0.000 0.899 227 D CB -0.410 40.198 40.800 -0.319 0.000 0.902 227 D HN 0.696 nan 8.370 nan 0.000 0.530 228 A N -0.834 121.870 122.820 -0.193 0.000 2.832 228 A HA -0.223 4.098 4.320 0.000 0.000 0.280 228 A C 0.806 178.489 177.584 0.164 0.000 1.464 228 A CA 0.726 52.851 52.037 0.147 0.000 0.804 228 A CB -2.815 16.395 19.000 0.350 0.000 1.020 228 A HN 0.494 nan 8.150 nan 0.000 0.563 229 F N -3.639 116.377 119.950 0.111 0.000 3.034 229 F HA -0.263 4.264 4.527 0.000 0.000 0.286 229 F C 0.973 176.771 175.800 -0.004 0.000 0.804 229 F CA 1.451 59.496 58.000 0.074 0.000 1.161 229 F CB -1.951 37.121 39.000 0.121 0.000 1.317 229 F HN 0.637 nan 8.300 nan 0.000 0.453 230 Q N 0.534 120.357 119.800 0.039 0.000 2.317 230 Q HA 0.612 4.952 4.340 0.000 0.000 0.229 230 Q C 0.723 176.711 176.000 -0.020 0.000 0.984 230 Q CA -0.230 55.491 55.803 -0.137 0.000 0.911 230 Q CB 1.165 29.559 28.738 -0.573 0.000 1.217 230 Q HN 0.232 nan 8.270 nan 0.000 0.501 231 V N -1.501 118.421 119.914 0.013 0.000 3.096 231 V HA 0.179 4.299 4.120 0.000 0.000 0.306 231 V C 0.284 176.490 176.094 0.188 0.000 1.088 231 V CA -0.658 61.708 62.300 0.110 0.000 1.129 231 V CB -0.194 31.728 31.823 0.166 0.000 1.014 231 V HN 0.456 nan 8.190 nan 0.000 0.486 232 F N 2.605 122.673 119.950 0.198 0.000 2.607 232 F HA 0.468 4.995 4.527 0.000 0.000 0.374 232 F C 1.658 177.598 175.800 0.235 0.000 1.104 232 F CA 1.744 59.867 58.000 0.205 0.000 1.296 232 F CB 0.219 39.318 39.000 0.166 0.000 1.085 232 F HN 1.115 nan 8.300 nan 0.000 0.584 233 G N 2.596 111.692 108.800 0.493 0.000 2.225 233 G HA2 -0.426 3.534 3.960 0.000 0.000 0.254 233 G HA3 -0.426 3.534 3.960 0.000 0.000 0.254 233 G C 1.056 176.110 174.900 0.257 0.000 0.988 233 G CA 0.450 45.756 45.100 0.344 0.000 0.625 233 G HN 0.731 nan 8.290 nan 0.000 0.527 234 Y N 0.213 120.571 120.300 0.096 0.000 2.193 234 Y HA -0.036 4.514 4.550 0.000 0.000 0.285 234 Y C 2.232 177.986 175.900 -0.243 0.000 1.166 234 Y CA 2.543 60.551 58.100 -0.152 0.000 1.181 234 Y CB -0.189 38.061 38.460 -0.350 0.000 0.976 234 Y HN 0.398 nan 8.280 nan 0.000 0.520 235 W N 0.594 122.036 121.300 0.236 0.000 3.345 235 W HA 0.159 4.819 4.660 0.000 0.000 0.282 235 W C 1.705 178.393 176.519 0.283 0.000 1.302 235 W CA 0.181 57.653 57.345 0.211 0.000 1.724 235 W CB -0.529 29.070 29.460 0.231 0.000 1.104 235 W HN 0.081 nan 8.180 nan 0.000 0.694 236 N N 1.497 120.387 118.700 0.316 0.000 2.137 236 N HA -0.218 4.522 4.740 0.000 0.000 0.190 236 N C 1.432 177.006 175.510 0.107 0.000 1.017 236 N CA 1.467 54.629 53.050 0.186 0.000 0.859 236 N CB -0.252 38.295 38.487 0.101 0.000 1.002 236 N HN 0.186 nan 8.380 nan 0.000 0.428 237 N N -0.058 118.709 118.700 0.112 0.000 2.268 237 N HA -0.034 4.706 4.740 0.000 0.000 0.204 237 N C -0.706 174.927 175.510 0.205 0.000 1.124 237 N CA -0.081 53.023 53.050 0.089 0.000 0.838 237 N CB -0.218 38.278 38.487 0.015 0.000 0.994 237 N HN 0.108 nan 8.380 nan 0.000 0.489 238 F N 1.138 121.189 119.950 0.168 0.000 2.508 238 F HA 0.468 4.995 4.527 0.000 0.000 0.325 238 F C 0.312 176.219 175.800 0.179 0.000 1.090 238 F CA -1.360 56.752 58.000 0.187 0.000 0.945 238 F CB 0.992 40.207 39.000 0.358 0.000 1.156 238 F HN -0.044 nan 8.300 nan 0.000 0.463 239 L N 3.983 124.862 121.223 -0.574 0.000 3.746 239 L HA -0.209 4.131 4.340 0.000 0.000 0.542 239 L C -0.383 176.386 176.870 -0.170 0.000 1.268 239 L CA 0.720 55.220 54.840 -0.566 0.000 0.818 239 L CB -1.921 39.715 42.059 -0.706 0.000 1.472 239 L HN 0.834 nan 8.230 nan 0.000 0.843 240 T N -4.427 110.034 114.554 -0.155 0.000 2.940 240 T HA 0.568 4.918 4.350 0.000 0.000 0.288 240 T C 1.104 175.742 174.700 -0.104 0.000 1.033 240 T CA -0.534 61.501 62.100 -0.109 0.000 1.033 240 T CB 2.410 71.218 68.868 -0.100 0.000 1.079 240 T HN -0.077 nan 8.240 nan 0.000 0.496 241 V N 1.625 121.483 119.914 -0.094 0.000 2.469 241 V HA -0.123 3.997 4.120 0.000 0.000 0.251 241 V C 2.982 179.051 176.094 -0.042 0.000 1.064 241 V CA 2.299 64.571 62.300 -0.047 0.000 1.066 241 V CB -1.421 30.359 31.823 -0.071 0.000 0.667 241 V HN 1.088 nan 8.190 nan 0.000 0.461 242 A N -0.486 122.300 122.820 -0.057 0.000 2.070 242 A HA -0.181 4.139 4.320 0.000 0.000 0.220 242 A C 1.896 179.458 177.584 -0.035 0.000 1.159 242 A CA 1.528 53.539 52.037 -0.043 0.000 0.656 242 A CB -0.295 18.678 19.000 -0.044 0.000 0.800 242 A HN 0.670 nan 8.150 nan 0.000 0.453 243 E N -1.580 118.593 120.200 -0.046 0.000 2.501 243 E HA 0.344 4.694 4.350 0.000 0.000 0.200 243 E C 0.797 177.386 176.600 -0.018 0.000 1.016 243 E CA 0.127 56.502 56.400 -0.042 0.000 0.921 243 E CB 0.168 29.824 29.700 -0.074 0.000 1.034 243 E HN 0.626 nan 8.360 nan 0.000 0.468 244 G N 2.025 110.832 108.800 0.011 0.000 2.160 244 G HA2 -0.333 3.628 3.960 0.000 0.000 0.251 244 G HA3 -0.333 3.628 3.960 0.000 0.000 0.251 244 G C -0.063 174.958 174.900 0.202 0.000 1.008 244 G CA 0.069 45.222 45.100 0.088 0.000 0.724 244 G HN 0.276 nan 8.290 nan 0.000 0.514 245 Q N 0.054 119.887 119.800 0.056 0.000 2.347 245 Q HA 0.597 4.937 4.340 0.000 0.000 0.262 245 Q C 0.327 176.333 176.000 0.011 0.000 0.980 245 Q CA -0.783 54.942 55.803 -0.129 0.000 0.867 245 Q CB 1.319 29.684 28.738 -0.621 0.000 1.242 245 Q HN 0.589 nan 8.270 nan 0.000 0.453 246 W N 1.060 122.355 121.300 -0.009 0.000 2.992 246 W HA 0.521 5.181 4.660 0.000 0.000 0.342 246 W C -0.668 175.886 176.519 0.057 0.000 1.176 246 W CA -1.301 56.027 57.345 -0.028 0.000 1.118 246 W CB 0.466 29.925 29.460 -0.001 0.000 1.457 246 W HN 0.592 nan 8.180 nan 0.000 0.573 247 N N 0.337 119.102 118.700 0.108 0.000 2.726 247 N HA -0.154 4.586 4.740 0.000 0.000 0.253 247 N C -1.415 174.059 175.510 -0.060 0.000 1.059 247 N CA 0.613 53.724 53.050 0.101 0.000 0.701 247 N CB -1.374 37.083 38.487 -0.050 0.000 0.899 247 N HN 0.382 nan 8.380 nan 0.000 0.548 248 V N 0.288 120.137 119.914 -0.108 0.000 2.540 248 V HA 0.692 4.812 4.120 0.000 0.000 0.302 248 V C 0.348 176.342 176.094 -0.167 0.000 1.035 248 V CA -0.768 61.411 62.300 -0.201 0.000 0.873 248 V CB 2.382 34.034 31.823 -0.285 0.000 0.992 248 V HN -0.005 nan 8.190 nan 0.000 0.428 249 V N 4.733 124.489 119.914 -0.263 0.000 2.735 249 V HA 0.532 4.652 4.120 0.000 0.000 0.310 249 V C -0.393 175.493 176.094 -0.346 0.000 1.061 249 V CA -0.741 61.434 62.300 -0.209 0.000 0.913 249 V CB 2.327 33.987 31.823 -0.271 0.000 1.005 249 V HN 0.585 nan 8.190 nan 0.000 0.428 250 V N 2.761 122.513 119.914 -0.270 0.000 2.394 250 V HA 0.386 4.506 4.120 0.000 0.000 0.282 250 V C -0.417 175.434 176.094 -0.404 0.000 1.031 250 V CA -0.370 61.668 62.300 -0.438 0.000 0.881 250 V CB 1.743 33.318 31.823 -0.413 0.000 0.982 250 V HN 0.963 nan 8.190 nan 0.000 0.451 251 D N 3.334 123.457 120.400 -0.461 0.000 2.280 251 D HA 0.270 4.910 4.640 0.000 0.000 0.236 251 D C -0.511 175.512 176.300 -0.461 0.000 1.082 251 D CA -0.200 53.666 54.000 -0.223 0.000 0.834 251 D CB 0.543 41.343 40.800 -0.001 0.000 1.100 251 D HN 0.519 nan 8.370 nan 0.000 0.486 252 H N 3.028 122.008 119.070 -0.150 0.000 2.457 252 H HA 0.321 4.877 4.556 0.000 0.000 0.335 252 H C -0.334 174.796 175.328 -0.330 0.000 1.115 252 H CA -0.395 55.410 56.048 -0.406 0.000 1.219 252 H CB 1.107 30.629 29.762 -0.401 0.000 1.471 252 H HN 0.474 nan 8.280 nan 0.000 0.491 253 H N 2.338 121.173 119.070 -0.391 0.000 2.459 253 H HA 0.319 4.875 4.556 0.000 0.000 0.332 253 H C -0.002 174.933 175.328 -0.655 0.000 1.094 253 H CA -0.344 55.493 56.048 -0.352 0.000 1.224 253 H CB 0.757 30.518 29.762 -0.001 0.000 1.449 253 H HN 0.536 nan 8.280 nan 0.000 0.484 254 H N 3.473 122.304 119.070 -0.398 0.000 2.658 254 H HA 0.306 4.862 4.556 0.000 0.000 0.337 254 H C -0.851 174.217 175.328 -0.435 0.000 1.009 254 H CA -0.299 55.380 56.048 -0.615 0.000 1.231 254 H CB 0.938 29.913 29.762 -1.311 0.000 1.508 254 H HN 0.577 nan 8.280 nan 0.000 0.517 255 Y N 0.232 120.794 120.300 0.438 0.000 2.588 255 Y HA 0.232 4.782 4.550 0.000 0.000 0.343 255 Y C 0.407 176.679 175.900 0.618 0.000 1.065 255 Y CA -0.730 57.701 58.100 0.552 0.000 1.038 255 Y CB 1.918 40.706 38.460 0.547 0.000 1.297 255 Y HN 0.449 nan 8.280 nan 0.000 0.467 256 Q N 1.298 121.500 119.800 0.670 0.000 2.215 256 Q HA 0.293 4.633 4.340 0.000 0.000 0.337 256 Q C -0.027 176.130 176.000 0.261 0.000 0.887 256 Q CA -0.033 56.078 55.803 0.513 0.000 1.134 256 Q CB 1.038 30.110 28.738 0.555 0.000 1.303 256 Q HN 0.592 nan 8.270 nan 0.000 0.421 257 V N -4.325 115.621 119.914 0.052 0.000 3.337 257 V HA 0.305 4.425 4.120 0.000 0.000 0.307 257 V C 0.304 176.234 176.094 -0.273 0.000 1.505 257 V CA -0.075 62.125 62.300 -0.166 0.000 1.072 257 V CB -0.264 31.344 31.823 -0.358 0.000 0.929 257 V HN 0.146 nan 8.190 nan 0.000 0.455 258 F N 2.909 122.982 119.950 0.206 0.000 2.660 258 F HA 0.662 5.189 4.527 0.000 0.000 0.297 258 F C 0.982 176.864 175.800 0.138 0.000 1.132 258 F CA 0.111 58.197 58.000 0.142 0.000 1.372 258 F CB 0.104 39.161 39.000 0.095 0.000 1.003 258 F HN 0.439 nan 8.300 nan 0.000 0.524 259 S N -2.455 113.393 115.700 0.248 0.000 2.552 259 S HA 0.550 5.021 4.470 0.000 0.000 0.272 259 S C 0.754 175.437 174.600 0.140 0.000 1.150 259 S CA -0.393 57.917 58.200 0.184 0.000 0.849 259 S CB 1.030 64.333 63.200 0.172 0.000 1.113 259 S HN 0.093 nan 8.310 nan 0.000 0.458 260 G N 1.146 110.007 108.800 0.101 0.000 2.446 260 G HA2 0.065 4.026 3.960 0.000 0.000 0.217 260 G HA3 0.065 4.026 3.960 0.000 0.000 0.217 260 G C 1.330 176.269 174.900 0.064 0.000 1.168 260 G CA 0.989 46.133 45.100 0.073 0.000 0.771 260 G HN 1.306 nan 8.290 nan 0.000 0.551 261 G N 0.559 109.398 108.800 0.065 0.000 2.446 261 G HA2 -0.161 3.799 3.960 0.000 0.000 0.217 261 G HA3 -0.161 3.799 3.960 0.000 0.000 0.217 261 G C 1.642 176.573 174.900 0.051 0.000 1.168 261 G CA 1.172 46.302 45.100 0.050 0.000 0.771 261 G HN 0.527 nan 8.290 nan 0.000 0.551 262 E N -0.098 120.162 120.200 0.101 0.000 2.072 262 E HA 0.002 4.352 4.350 0.000 0.000 0.191 262 E C 2.562 179.243 176.600 0.134 0.000 0.985 262 E CA 0.424 56.900 56.400 0.127 0.000 0.801 262 E CB -0.174 29.660 29.700 0.223 0.000 0.750 262 E HN 0.369 nan 8.360 nan 0.000 0.452 263 L N 0.923 122.235 121.223 0.148 0.000 2.201 263 L HA -0.132 4.208 4.340 0.000 0.000 0.212 263 L C 2.399 179.352 176.870 0.138 0.000 1.105 263 L CA 1.110 56.062 54.840 0.186 0.000 0.775 263 L CB -0.275 41.892 42.059 0.181 0.000 0.913 263 L HN 0.180 nan 8.230 nan 0.000 0.440 264 S N -1.154 114.570 115.700 0.040 0.000 2.561 264 S HA 0.013 4.483 4.470 0.000 0.000 0.225 264 S C 0.956 175.513 174.600 -0.073 0.000 0.977 264 S CA -0.264 57.929 58.200 -0.012 0.000 0.926 264 S CB -0.255 62.931 63.200 -0.023 0.000 0.769 264 S HN 0.280 nan 8.310 nan 0.000 0.533 265 R N 2.953 123.340 120.500 -0.189 0.000 2.623 265 R HA 0.174 4.514 4.340 0.000 0.000 0.271 265 R C 0.206 176.337 176.300 -0.280 0.000 1.043 265 R CA 0.046 55.940 56.100 -0.344 0.000 1.083 265 R CB 0.142 29.997 30.300 -0.742 0.000 0.974 265 R HN 0.600 nan 8.270 nan 0.000 0.436 266 N N 1.563 120.158 118.700 -0.176 0.000 2.347 266 N HA -0.049 4.691 4.740 0.000 0.000 0.253 266 N C 0.764 176.239 175.510 -0.059 0.000 1.274 266 N CA -0.449 52.553 53.050 -0.081 0.000 0.941 266 N CB 0.319 38.766 38.487 -0.067 0.000 1.200 266 N HN 0.521 nan 8.380 nan 0.000 0.514 267 I N -0.227 120.335 120.570 -0.013 0.000 2.264 267 I HA -0.230 3.940 4.170 0.000 0.000 0.248 267 I C 1.240 177.324 176.117 -0.056 0.000 1.111 267 I CA 1.421 62.707 61.300 -0.022 0.000 1.382 267 I CB -0.720 37.223 38.000 -0.095 0.000 1.060 267 I HN 0.478 nan 8.210 nan 0.000 0.418 268 N N 0.827 119.481 118.700 -0.075 0.000 2.120 268 N HA -0.166 4.574 4.740 0.000 0.000 0.188 268 N C 1.483 176.938 175.510 -0.092 0.000 1.024 268 N CA 1.627 54.628 53.050 -0.082 0.000 0.852 268 N CB -0.462 37.980 38.487 -0.074 0.000 1.003 268 N HN 0.410 nan 8.380 nan 0.000 0.424 269 D N 0.002 120.330 120.400 -0.121 0.000 2.144 269 D HA -0.096 4.545 4.640 0.000 0.000 0.200 269 D C 1.789 177.985 176.300 -0.174 0.000 0.978 269 D CA 0.834 54.741 54.000 -0.155 0.000 0.833 269 D CB -0.338 40.350 40.800 -0.187 0.000 0.961 269 D HN 0.367 nan 8.370 nan 0.000 0.470 270 H N 0.226 119.209 119.070 -0.145 0.000 2.353 270 H HA -0.013 4.543 4.556 0.000 0.000 0.300 270 H C 2.356 177.605 175.328 -0.130 0.000 1.090 270 H CA 0.719 56.661 56.048 -0.177 0.000 1.327 270 H CB -0.142 29.415 29.762 -0.342 0.000 1.383 270 H HN 0.220 nan 8.280 nan 0.000 0.508 271 I N 0.029 120.604 120.570 0.008 0.000 2.315 271 I HA -0.212 3.959 4.170 0.000 0.000 0.248 271 I C 2.441 178.478 176.117 -0.133 0.000 1.117 271 I CA 0.760 62.032 61.300 -0.047 0.000 1.404 271 I CB -0.135 37.822 38.000 -0.072 0.000 1.071 271 I HN 0.056 nan 8.210 nan 0.000 0.419 272 S N 0.313 115.939 115.700 -0.125 0.000 2.368 272 S HA -0.137 4.333 4.470 0.000 0.000 0.225 272 S C 2.101 176.595 174.600 -0.177 0.000 1.030 272 S CA 1.166 59.290 58.200 -0.126 0.000 0.999 272 S CB -0.237 62.904 63.200 -0.099 0.000 0.844 272 S HN 0.221 nan 8.310 nan 0.000 0.459 273 V N 1.859 121.626 119.914 -0.244 0.000 2.358 273 V HA -0.169 3.951 4.120 0.000 0.000 0.246 273 V C 2.617 178.191 176.094 -0.866 0.000 1.047 273 V CA 1.604 63.653 62.300 -0.420 0.000 1.035 273 V CB -1.159 30.454 31.823 -0.349 0.000 0.658 273 V HN 0.533 nan 8.190 nan 0.000 0.452 274 A N -0.872 121.463 122.820 -0.808 0.000 1.902 274 A HA -0.266 4.054 4.320 0.000 0.000 0.217 274 A C 2.368 179.716 177.584 -0.393 0.000 1.181 274 A CA 2.268 53.786 52.037 -0.865 0.000 0.623 274 A CB -1.140 17.585 19.000 -0.458 0.000 0.818 274 A HN 0.597 nan 8.150 nan 0.000 0.443 275 c N -0.282 118.165 118.600 -0.255 0.000 2.429 275 c HA -0.117 4.453 4.570 0.000 0.000 0.277 275 c C 2.712 176.844 174.090 0.069 0.000 1.262 275 c CA 1.113 57.372 56.329 -0.117 0.000 1.733 275 c CB -1.616 40.781 42.510 -0.189 0.000 2.010 275 c HN 0.774 nan 8.230 nan 0.000 0.483 276 N N -0.309 118.442 118.700 0.085 0.000 2.149 276 N HA -0.175 4.565 4.740 0.000 0.000 0.188 276 N C 1.740 177.384 175.510 0.223 0.000 1.019 276 N CA 1.509 54.696 53.050 0.228 0.000 0.857 276 N CB -0.190 38.353 38.487 0.094 0.000 0.997 276 N HN 0.609 nan 8.380 nan 0.000 0.426 277 W N 1.062 122.411 121.300 0.083 0.000 2.338 277 W HA 0.003 4.663 4.660 0.000 0.000 0.304 277 W C 2.595 179.101 176.519 -0.022 0.000 1.212 277 W CA 1.139 58.506 57.345 0.038 0.000 1.264 277 W CB -1.461 27.951 29.460 -0.080 0.000 1.142 277 W HN 0.159 nan 8.180 nan 0.000 0.512 278 G N -0.793 108.130 108.800 0.205 0.000 2.421 278 G HA2 -0.249 3.711 3.960 0.000 0.000 0.216 278 G HA3 -0.249 3.711 3.960 0.000 0.000 0.216 278 G C 1.426 176.341 174.900 0.025 0.000 1.171 278 G CA 0.905 45.999 45.100 -0.009 0.000 0.775 278 G HN 0.258 nan 8.290 nan 0.000 0.543 279 W N 1.181 122.617 121.300 0.227 0.000 2.335 279 W HA 0.006 4.666 4.660 0.000 0.000 0.311 279 W C 2.380 178.906 176.519 0.011 0.000 1.213 279 W CA 0.746 58.200 57.345 0.181 0.000 1.274 279 W CB -0.008 29.528 29.460 0.127 0.000 1.148 279 W HN 0.121 nan 8.180 nan 0.000 0.498 280 D N -0.195 120.220 120.400 0.026 0.000 2.149 280 D HA -0.096 4.544 4.640 0.000 0.000 0.201 280 D C 2.208 178.236 176.300 -0.453 0.000 0.972 280 D CA 1.626 55.430 54.000 -0.327 0.000 0.835 280 D CB -0.898 39.470 40.800 -0.719 0.000 0.966 280 D HN 0.107 nan 8.370 nan 0.000 0.476 281 A N 0.887 123.420 122.820 -0.478 0.000 1.933 281 A HA -0.194 4.126 4.320 0.000 0.000 0.218 281 A C 2.073 179.714 177.584 0.097 0.000 1.175 281 A CA 1.618 53.640 52.037 -0.025 0.000 0.628 281 A CB -0.363 18.787 19.000 0.249 0.000 0.814 281 A HN 0.048 nan 8.150 nan 0.000 0.444 282 K N 0.478 120.914 120.400 0.060 0.000 2.152 282 K HA -0.111 4.209 4.320 0.000 0.000 0.206 282 K C 1.673 178.321 176.600 0.080 0.000 1.048 282 K CA 1.785 58.085 56.287 0.023 0.000 0.933 282 K CB -0.227 32.271 32.500 -0.004 0.000 0.721 282 K HN 0.544 nan 8.250 nan 0.000 0.447 283 K N 0.514 120.978 120.400 0.108 0.000 2.366 283 K HA -0.003 4.317 4.320 0.000 0.000 0.198 283 K C 0.043 176.720 176.600 0.127 0.000 1.044 283 K CA 0.349 56.705 56.287 0.115 0.000 0.973 283 K CB 0.104 32.672 32.500 0.114 0.000 0.767 283 K HN 0.279 nan 8.250 nan 0.000 0.475 284 E N 0.643 120.946 120.200 0.172 0.000 2.408 284 E HA -0.022 4.328 4.350 0.000 0.000 0.259 284 E C 0.720 177.404 176.600 0.140 0.000 1.110 284 E CA 0.036 56.565 56.400 0.215 0.000 0.929 284 E CB 0.944 30.859 29.700 0.358 0.000 0.971 284 E HN 0.131 nan 8.360 nan 0.000 0.438 285 S N 0.862 116.608 115.700 0.076 0.000 2.524 285 S HA 0.015 4.486 4.470 0.000 0.000 0.216 285 S C 0.545 175.058 174.600 -0.145 0.000 0.987 285 S CA -0.005 58.162 58.200 -0.055 0.000 0.909 285 S CB 0.090 63.213 63.200 -0.129 0.000 0.781 285 S HN 0.418 nan 8.310 nan 0.000 0.521 286 H N 0.133 119.234 119.070 0.051 0.000 2.496 286 H HA 0.257 4.813 4.556 0.000 0.000 0.342 286 H C -0.235 175.146 175.328 0.088 0.000 1.170 286 H CA -0.751 55.279 56.048 -0.030 0.000 1.274 286 H CB 0.445 30.200 29.762 -0.011 0.000 1.538 286 H HN 0.294 nan 8.280 nan 0.000 0.542 287 W N 2.270 123.662 121.300 0.155 0.000 2.193 287 W HA -0.018 4.642 4.660 0.000 0.000 0.338 287 W C 0.483 177.053 176.519 0.085 0.000 1.310 287 W CA 0.032 57.438 57.345 0.101 0.000 1.243 287 W CB -0.589 28.878 29.460 0.012 0.000 1.165 287 W HN 0.668 nan 8.180 nan 0.000 0.566 288 N N -0.270 118.643 118.700 0.356 0.000 2.331 288 N HA 0.684 5.424 4.740 0.000 0.000 0.280 288 N C -2.087 173.584 175.510 0.269 0.000 1.155 288 N CA -0.860 52.340 53.050 0.250 0.000 0.822 288 N CB 2.044 40.713 38.487 0.303 0.000 1.619 288 N HN -0.021 nan 8.380 nan 0.000 0.476 289 V N -0.089 119.964 119.914 0.231 0.000 2.841 289 V HA 0.778 4.898 4.120 0.000 0.000 0.310 289 V C -0.345 175.846 176.094 0.162 0.000 1.090 289 V CA -1.044 61.384 62.300 0.213 0.000 0.930 289 V CB 1.824 33.789 31.823 0.238 0.000 1.014 289 V HN 1.003 nan 8.190 nan 0.000 0.425 290 A N 2.651 125.494 122.820 0.038 0.000 2.805 290 A HA 0.509 4.830 4.320 0.000 0.000 0.301 290 A C 1.481 179.118 177.584 0.087 0.000 1.557 290 A CA 0.390 52.341 52.037 -0.145 0.000 1.254 290 A CB -0.278 18.116 19.000 -1.009 0.000 1.114 290 A HN 1.249 nan 8.150 nan 0.000 0.553 291 G N 1.093 110.041 108.800 0.247 0.000 2.509 291 G HA2 0.069 4.029 3.960 0.000 0.000 0.218 291 G HA3 0.069 4.029 3.960 0.000 0.000 0.218 291 G C 0.450 175.489 174.900 0.231 0.000 1.124 291 G CA 0.521 45.821 45.100 0.334 0.000 0.776 291 G HN 0.701 nan 8.290 nan 0.000 0.547 292 E N -0.787 119.462 120.200 0.081 0.000 2.335 292 E HA 0.447 4.797 4.350 0.000 0.000 0.280 292 E C -1.247 175.346 176.600 -0.011 0.000 0.918 292 E CA -1.006 55.387 56.400 -0.012 0.000 0.765 292 E CB 2.196 31.623 29.700 -0.454 0.000 1.218 292 E HN 0.360 nan 8.360 nan 0.000 0.425 293 W N 0.596 121.796 121.300 -0.167 0.000 3.064 293 W HA 0.545 5.206 4.660 0.000 0.000 0.328 293 W C -1.474 175.005 176.519 -0.067 0.000 1.210 293 W CA -0.593 56.621 57.345 -0.218 0.000 1.178 293 W CB 0.161 29.663 29.460 0.070 0.000 1.416 293 W HN 0.620 nan 8.180 nan 0.000 0.568 294 S N -0.320 115.405 115.700 0.042 0.000 2.790 294 S HA 0.759 5.229 4.470 0.000 0.000 0.292 294 S C -0.103 174.512 174.600 0.025 0.000 1.197 294 S CA -0.059 57.788 58.200 -0.587 0.000 0.851 294 S CB 1.280 64.008 63.200 -0.786 0.000 1.217 294 S HN 1.469 nan 8.310 nan 0.000 0.526 295 A N -0.223 122.638 122.820 0.069 0.000 2.308 295 A HA 0.747 5.067 4.320 0.000 0.000 0.217 295 A C 1.103 178.768 177.584 0.136 0.000 1.216 295 A CA 0.328 52.509 52.037 0.241 0.000 0.864 295 A CB -1.042 18.132 19.000 0.291 0.000 0.902 295 A HN 1.493 nan 8.150 nan 0.000 0.499 296 A N -0.059 122.653 122.820 -0.180 0.000 2.524 296 A HA 0.472 4.792 4.320 0.000 0.000 0.250 296 A C 0.628 178.130 177.584 -0.137 0.000 1.078 296 A CA 0.119 52.001 52.037 -0.259 0.000 0.761 296 A CB -0.137 18.485 19.000 -0.630 0.000 1.012 296 A HN 0.464 nan 8.150 nan 0.000 0.500 297 L N 2.201 123.277 121.223 -0.244 0.000 2.766 297 L HA 0.179 4.519 4.340 0.000 0.000 0.242 297 L C 1.021 177.706 176.870 -0.309 0.000 1.136 297 L CA 0.648 55.242 54.840 -0.410 0.000 0.933 297 L CB 0.173 41.922 42.059 -0.517 0.000 1.241 297 L HN 0.922 nan 8.230 nan 0.000 0.522 298 T N -4.934 109.443 114.554 -0.294 0.000 2.838 298 T HA 0.311 4.661 4.350 0.000 0.000 0.292 298 T C -0.591 174.015 174.700 -0.158 0.000 1.113 298 T CA -0.615 61.258 62.100 -0.378 0.000 1.008 298 T CB 2.009 70.387 68.868 -0.817 0.000 1.259 298 T HN 0.060 nan 8.240 nan 0.000 0.520 299 D N -0.492 119.854 120.400 -0.090 0.000 2.755 299 D HA 0.200 4.840 4.640 0.000 0.000 0.257 299 D C 0.979 177.290 176.300 0.018 0.000 1.291 299 D CA -0.484 53.504 54.000 -0.020 0.000 0.836 299 D CB -0.951 39.846 40.800 -0.005 0.000 1.059 299 D HN 0.479 nan 8.370 nan 0.000 0.486 300 c N 0.415 119.011 118.600 -0.007 0.000 2.481 300 c HA 0.391 4.961 4.570 0.000 0.000 0.275 300 c C 1.543 175.662 174.090 0.049 0.000 1.419 300 c CA 0.108 56.445 56.329 0.012 0.000 1.773 300 c CB -1.107 41.374 42.510 -0.048 0.000 1.862 300 c HN 0.591 nan 8.230 nan 0.000 0.530 301 A N 1.496 124.378 122.820 0.102 0.000 2.546 301 A HA 0.159 4.479 4.320 0.000 0.000 0.243 301 A C 0.441 178.032 177.584 0.012 0.000 1.063 301 A CA 0.275 52.375 52.037 0.106 0.000 0.757 301 A CB 0.052 19.159 19.000 0.178 0.000 0.991 301 A HN 0.628 nan 8.150 nan 0.000 0.503 302 K N 2.549 122.930 120.400 -0.032 0.000 2.511 302 K HA -0.025 4.295 4.320 0.000 0.000 0.280 302 K C -0.465 176.100 176.600 -0.059 0.000 1.008 302 K CA 0.301 56.484 56.287 -0.174 0.000 1.050 302 K CB -0.031 32.237 32.500 -0.387 0.000 0.889 302 K HN 0.753 nan 8.250 nan 0.000 0.484 303 W N 2.307 123.576 121.300 -0.051 0.000 3.520 303 W HA -0.269 4.391 4.660 0.000 0.000 0.305 303 W C 0.784 177.210 176.519 -0.155 0.000 1.150 303 W CA 0.493 57.779 57.345 -0.098 0.000 0.656 303 W CB -2.346 27.061 29.460 -0.087 0.000 2.198 303 W HN 0.682 nan 8.180 nan 0.000 1.417 304 L N 1.682 122.860 121.223 -0.075 0.000 2.079 304 L HA -0.123 4.217 4.340 0.000 0.000 0.210 304 L C 1.878 178.549 176.870 -0.331 0.000 1.081 304 L CA 2.528 57.082 54.840 -0.477 0.000 0.752 304 L CB -0.597 41.163 42.059 -0.497 0.000 0.896 304 L HN -0.058 nan 8.230 nan 0.000 0.433 305 N N 0.295 118.871 118.700 -0.206 0.000 2.461 305 N HA 0.212 4.952 4.740 0.000 0.000 0.188 305 N C 0.613 175.967 175.510 -0.260 0.000 1.134 305 N CA 0.890 53.785 53.050 -0.259 0.000 0.878 305 N CB 0.335 38.563 38.487 -0.432 0.000 0.972 305 N HN 0.483 nan 8.380 nan 0.000 0.456 306 G N -0.522 108.169 108.800 -0.181 0.000 2.375 306 G HA2 -0.111 3.849 3.960 0.000 0.000 0.663 306 G HA3 -0.111 3.849 3.960 0.000 0.000 0.663 306 G C -0.895 173.873 174.900 -0.221 0.000 1.391 306 G CA -0.957 44.032 45.100 -0.185 0.000 0.949 306 G HN -0.050 nan 8.290 nan 0.000 0.646 307 V N 1.838 121.482 119.914 -0.450 0.000 2.694 307 V HA 0.254 4.374 4.120 0.000 0.000 0.306 307 V C 1.415 177.266 176.094 -0.405 0.000 1.054 307 V CA 1.567 63.341 62.300 -0.876 0.000 1.161 307 V CB 1.064 32.331 31.823 -0.926 0.000 0.916 307 V HN 1.748 nan 8.190 nan 0.000 0.490 308 N N 2.688 121.254 118.700 -0.223 0.000 2.776 308 N HA -0.185 4.555 4.740 0.000 0.000 0.250 308 N C -0.159 175.363 175.510 0.021 0.000 1.112 308 N CA 1.090 54.146 53.050 0.010 0.000 0.733 308 N CB -0.566 37.896 38.487 -0.041 0.000 1.097 308 N HN 0.831 nan 8.380 nan 0.000 0.558 309 R N -0.799 119.700 120.500 -0.001 0.000 2.686 309 R HA 0.701 5.041 4.340 0.000 0.000 0.286 309 R C 0.912 177.155 176.300 -0.095 0.000 0.969 309 R CA -0.349 55.667 56.100 -0.140 0.000 0.898 309 R CB 1.463 31.475 30.300 -0.481 0.000 1.183 309 R HN 0.120 nan 8.270 nan 0.000 0.456 310 G N 0.605 109.375 108.800 -0.050 0.000 2.509 310 G HA2 0.568 4.528 3.960 0.000 0.000 0.269 310 G HA3 0.568 4.528 3.960 0.000 0.000 0.269 310 G C -0.932 173.975 174.900 0.012 0.000 1.416 310 G CA -0.532 44.589 45.100 0.035 0.000 1.052 310 G HN 0.596 nan 8.290 nan 0.000 0.542 311 A N -1.205 121.676 122.820 0.101 0.000 2.317 311 A HA 0.585 4.905 4.320 0.000 0.000 0.327 311 A C 1.183 178.889 177.584 0.204 0.000 1.178 311 A CA -0.610 51.508 52.037 0.135 0.000 0.817 311 A CB 1.274 20.347 19.000 0.121 0.000 1.189 311 A HN 0.637 nan 8.150 nan 0.000 0.489 312 R N 0.738 121.382 120.500 0.240 0.000 2.115 312 R HA -0.136 4.204 4.340 0.000 0.000 0.230 312 R C 1.308 177.691 176.300 0.138 0.000 1.111 312 R CA 1.641 57.864 56.100 0.204 0.000 0.976 312 R CB -0.312 30.109 30.300 0.203 0.000 0.870 312 R HN 0.864 nan 8.270 nan 0.000 0.445 313 Y N 2.551 122.856 120.300 0.009 0.000 2.193 313 Y HA -0.261 4.289 4.550 0.000 0.000 0.285 313 Y C 1.694 177.502 175.900 -0.154 0.000 1.166 313 Y CA 2.022 60.079 58.100 -0.073 0.000 1.181 313 Y CB 0.035 38.445 38.460 -0.083 0.000 0.976 313 Y HN 0.181 nan 8.280 nan 0.000 0.520 314 E N -1.149 119.048 120.200 -0.004 0.000 2.496 314 E HA 0.271 4.621 4.350 0.000 0.000 0.200 314 E C 1.040 177.710 176.600 0.118 0.000 1.016 314 E CA 0.326 56.684 56.400 -0.069 0.000 0.962 314 E CB -0.103 29.646 29.700 0.082 0.000 1.071 314 E HN 0.346 nan 8.360 nan 0.000 0.457 315 G N 0.826 109.673 108.800 0.078 0.000 2.273 315 G HA2 -0.296 3.664 3.960 0.000 0.000 0.280 315 G HA3 -0.296 3.664 3.960 0.000 0.000 0.280 315 G C 0.571 175.552 174.900 0.135 0.000 1.047 315 G CA 0.214 45.386 45.100 0.119 0.000 0.869 315 G HN 0.627 nan 8.290 nan 0.000 0.502 316 A N -1.044 121.869 122.820 0.156 0.000 2.535 316 A HA 0.700 5.020 4.320 0.000 0.000 0.273 316 A C -0.058 177.674 177.584 0.246 0.000 1.267 316 A CA 0.423 52.561 52.037 0.167 0.000 0.940 316 A CB 0.564 19.655 19.000 0.151 0.000 1.101 316 A HN 1.569 nan 8.150 nan 0.000 0.521 317 Y N -1.722 118.618 120.300 0.067 0.000 2.641 317 Y HA 0.393 4.943 4.550 0.000 0.000 0.333 317 Y C -0.503 175.432 175.900 0.060 0.000 1.174 317 Y CA -0.740 57.398 58.100 0.063 0.000 1.057 317 Y CB 1.011 39.514 38.460 0.071 0.000 1.322 317 Y HN 0.232 nan 8.280 nan 0.000 0.457 318 D N 3.199 123.139 120.400 -0.767 0.000 2.737 318 D HA -0.259 4.381 4.640 0.000 0.000 0.233 318 D C -0.261 175.919 176.300 -0.199 0.000 1.155 318 D CA 1.816 55.476 54.000 -0.565 0.000 0.667 318 D CB -0.993 39.482 40.800 -0.541 0.000 1.060 318 D HN 0.687 nan 8.370 nan 0.000 0.427 319 N N -2.188 116.438 118.700 -0.123 0.000 2.708 319 N HA -0.224 4.517 4.740 0.000 0.000 0.251 319 N C -0.129 175.373 175.510 -0.013 0.000 1.017 319 N CA 1.273 54.296 53.050 -0.045 0.000 0.742 319 N CB -1.303 37.157 38.487 -0.045 0.000 0.943 319 N HN 0.610 nan 8.380 nan 0.000 0.539 320 A N 0.369 123.195 122.820 0.010 0.000 2.282 320 A HA 0.693 5.013 4.320 0.000 0.000 0.319 320 A C -1.828 175.777 177.584 0.034 0.000 1.121 320 A CA -1.106 50.947 52.037 0.026 0.000 0.836 320 A CB 0.792 19.820 19.000 0.047 0.000 1.146 320 A HN 0.049 nan 8.150 nan 0.000 0.494 321 P HA 0.130 nan 4.420 nan 0.000 0.274 321 P C -0.912 176.405 177.300 0.027 0.000 1.231 321 P CA -0.061 63.061 63.100 0.037 0.000 0.790 321 P CB 0.306 32.018 31.700 0.020 0.000 0.951 322 Y N 2.256 122.516 120.300 -0.066 0.000 2.620 322 Y HA 0.063 4.614 4.550 0.000 0.000 0.330 322 Y C 0.951 176.741 175.900 -0.183 0.000 1.186 322 Y CA 0.525 58.561 58.100 -0.108 0.000 1.467 322 Y CB 0.126 38.541 38.460 -0.075 0.000 1.262 322 Y HN 0.247 nan 8.280 nan 0.000 0.550 323 I N 3.811 123.821 120.570 -0.933 0.000 3.366 323 I HA 0.368 4.538 4.170 0.000 0.000 0.267 323 I C 1.082 176.517 176.117 -1.136 0.000 1.149 323 I CA 0.433 61.211 61.300 -0.871 0.000 1.436 323 I CB 0.473 37.904 38.000 -0.948 0.000 1.379 323 I HN 0.748 nan 8.210 nan 0.000 0.460 324 G N -0.293 107.583 108.800 -1.539 0.000 2.608 324 G HA2 0.414 4.374 3.960 0.000 0.000 0.291 324 G HA3 0.414 4.374 3.960 0.000 0.000 0.291 324 G C -1.430 173.196 174.900 -0.456 0.000 1.425 324 G CA -0.336 44.267 45.100 -0.828 0.000 0.787 324 G HN -0.093 nan 8.290 nan 0.000 0.484 325 S N -0.928 114.758 115.700 -0.023 0.000 2.565 325 S HA 0.255 4.725 4.470 0.000 0.000 0.274 325 S C 0.928 175.603 174.600 0.124 0.000 1.309 325 S CA -0.525 57.741 58.200 0.109 0.000 1.043 325 S CB 1.302 64.591 63.200 0.147 0.000 0.939 325 S HN 0.644 nan 8.310 nan 0.000 0.504 326 c N 2.137 120.812 118.600 0.125 0.000 2.485 326 c HA -0.002 4.569 4.570 0.000 0.000 0.278 326 c C 2.891 177.011 174.090 0.051 0.000 1.356 326 c CA -0.069 56.308 56.329 0.080 0.000 1.747 326 c CB -0.859 41.699 42.510 0.081 0.000 2.001 326 c HN 0.896 nan 8.230 nan 0.000 0.501 327 Q N 1.461 121.298 119.800 0.061 0.000 2.047 327 Q HA -0.221 4.119 4.340 0.000 0.000 0.211 327 Q C -0.628 175.408 176.000 0.060 0.000 1.005 327 Q CA 2.483 58.319 55.803 0.055 0.000 0.866 327 Q CB -1.472 27.298 28.738 0.053 0.000 0.938 327 Q HN 0.406 nan 8.270 nan 0.000 0.414 328 P HA -0.049 nan 4.420 nan 0.000 0.234 328 P C 0.714 178.074 177.300 0.100 0.000 1.167 328 P CA 0.991 64.131 63.100 0.067 0.000 0.763 328 P CB -0.224 31.501 31.700 0.040 0.000 0.835 329 L N -2.085 119.180 121.223 0.071 0.000 2.693 329 L HA 0.179 4.519 4.340 0.000 0.000 0.235 329 L C 1.897 178.982 176.870 0.359 0.000 1.127 329 L CA -0.019 54.901 54.840 0.134 0.000 0.914 329 L CB -0.342 41.584 42.059 -0.223 0.000 1.193 329 L HN -0.104 nan 8.230 nan 0.000 0.502 330 L N -0.531 120.814 121.223 0.204 0.000 2.291 330 L HA -0.008 4.332 4.340 0.000 0.000 0.214 330 L C 0.385 177.330 176.870 0.124 0.000 1.120 330 L CA 0.768 55.702 54.840 0.157 0.000 0.799 330 L CB -0.123 41.984 42.059 0.079 0.000 0.925 330 L HN 0.194 nan 8.230 nan 0.000 0.446 331 D N -0.454 120.012 120.400 0.111 0.000 2.481 331 D HA 0.151 4.791 4.640 0.000 0.000 0.246 331 D C 0.696 176.874 176.300 -0.204 0.000 1.109 331 D CA -0.367 53.618 54.000 -0.024 0.000 0.845 331 D CB 1.652 42.449 40.800 -0.004 0.000 1.160 331 D HN -0.009 nan 8.370 nan 0.000 0.534 332 I N 3.015 123.273 120.570 -0.519 0.000 2.399 332 I HA -0.267 3.904 4.170 0.000 0.000 0.254 332 I C 1.750 177.565 176.117 -0.505 0.000 1.146 332 I CA 1.662 62.345 61.300 -1.028 0.000 1.412 332 I CB 0.189 37.653 38.000 -0.894 0.000 1.076 332 I HN 0.456 nan 8.210 nan 0.000 0.432 333 S N -0.618 114.944 115.700 -0.231 0.000 2.481 333 S HA -0.125 4.345 4.470 0.000 0.000 0.231 333 S C 1.652 176.251 174.600 -0.002 0.000 0.996 333 S CA 0.564 58.709 58.200 -0.092 0.000 0.942 333 S CB -0.244 62.918 63.200 -0.063 0.000 0.768 333 S HN 0.644 nan 8.310 nan 0.000 0.520 334 Q N -0.528 119.297 119.800 0.042 0.000 2.319 334 Q HA 0.164 4.504 4.340 0.000 0.000 0.202 334 Q C -0.711 175.447 176.000 0.263 0.000 0.896 334 Q CA -0.417 55.464 55.803 0.130 0.000 0.942 334 Q CB 0.151 28.961 28.738 0.120 0.000 1.083 334 Q HN 0.561 nan 8.270 nan 0.000 0.510 335 W N 2.984 124.295 121.300 0.018 0.000 2.251 335 W HA 0.046 4.706 4.660 0.000 0.000 0.327 335 W C 1.011 177.558 176.519 0.047 0.000 1.361 335 W CA -0.883 56.482 57.345 0.034 0.000 1.234 335 W CB 0.098 29.612 29.460 0.091 0.000 1.212 335 W HN -0.021 nan 8.180 nan 0.000 0.557 336 S N 1.686 117.513 115.700 0.213 0.000 2.580 336 S HA -0.013 4.457 4.470 0.000 0.000 0.266 336 S C 0.954 175.651 174.600 0.163 0.000 1.354 336 S CA -0.236 58.049 58.200 0.140 0.000 1.008 336 S CB 1.113 64.359 63.200 0.077 0.000 0.898 336 S HN 0.521 nan 8.310 nan 0.000 0.555 337 D N 0.686 121.155 120.400 0.116 0.000 2.178 337 D HA -0.139 4.501 4.640 0.000 0.000 0.201 337 D C 1.772 178.127 176.300 0.092 0.000 0.980 337 D CA 1.677 55.740 54.000 0.106 0.000 0.842 337 D CB -0.237 40.608 40.800 0.077 0.000 0.948 337 D HN 0.913 nan 8.370 nan 0.000 0.472 338 E N -0.190 120.053 120.200 0.071 0.000 2.107 338 E HA -0.211 4.139 4.350 0.000 0.000 0.191 338 E C 1.962 178.574 176.600 0.020 0.000 0.982 338 E CA 0.816 57.239 56.400 0.038 0.000 0.809 338 E CB -0.026 29.691 29.700 0.027 0.000 0.756 338 E HN 0.264 nan 8.360 nan 0.000 0.459 339 H N 0.320 119.351 119.070 -0.065 0.000 2.428 339 H HA 0.059 4.615 4.556 0.000 0.000 0.296 339 H C 1.682 176.960 175.328 -0.083 0.000 1.062 339 H CA 1.625 57.564 56.048 -0.182 0.000 1.350 339 H CB 0.300 29.829 29.762 -0.389 0.000 1.403 339 H HN 0.043 nan 8.280 nan 0.000 0.533 340 K N -0.995 119.478 120.400 0.122 0.000 2.057 340 K HA -0.075 4.246 4.320 0.000 0.000 0.206 340 K C 2.071 178.703 176.600 0.054 0.000 1.050 340 K CA 1.676 58.072 56.287 0.182 0.000 0.935 340 K CB 0.085 32.720 32.500 0.225 0.000 0.715 340 K HN 0.235 nan 8.250 nan 0.000 0.439 341 T N 1.387 115.957 114.554 0.027 0.000 2.737 341 T HA -0.120 4.230 4.350 0.000 0.000 0.265 341 T C 1.190 175.780 174.700 -0.184 0.000 1.038 341 T CA 1.541 63.638 62.100 -0.005 0.000 1.144 341 T CB -0.300 68.593 68.868 0.041 0.000 0.866 341 T HN 0.164 nan 8.240 nan 0.000 0.434 342 D N 0.989 121.259 120.400 -0.216 0.000 2.104 342 D HA -0.078 4.562 4.640 0.000 0.000 0.194 342 D C 2.360 178.489 176.300 -0.284 0.000 0.994 342 D CA 1.291 55.117 54.000 -0.289 0.000 0.830 342 D CB -0.694 39.917 40.800 -0.315 0.000 0.959 342 D HN 0.311 nan 8.370 nan 0.000 0.452 343 T N 0.389 114.760 114.554 -0.304 0.000 2.708 343 T HA -0.188 4.162 4.350 0.000 0.000 0.266 343 T C 1.957 176.626 174.700 -0.052 0.000 1.037 343 T CA 1.497 63.502 62.100 -0.159 0.000 1.146 343 T CB -0.104 68.715 68.868 -0.082 0.000 0.865 343 T HN 0.020 nan 8.240 nan 0.000 0.435 344 R N 1.229 121.699 120.500 -0.050 0.000 2.091 344 R HA 0.025 4.365 4.340 0.000 0.000 0.238 344 R C 2.421 178.664 176.300 -0.096 0.000 1.136 344 R CA 1.472 57.561 56.100 -0.019 0.000 0.959 344 R CB -0.272 30.107 30.300 0.132 0.000 0.856 344 R HN 0.308 nan 8.270 nan 0.000 0.437 345 R N -1.319 118.986 120.500 -0.324 0.000 2.081 345 R HA -0.185 4.155 4.340 0.000 0.000 0.235 345 R C 2.125 178.320 176.300 -0.175 0.000 1.131 345 R CA 1.734 57.555 56.100 -0.465 0.000 0.960 345 R CB -0.610 29.285 30.300 -0.676 0.000 0.856 345 R HN 0.280 nan 8.270 nan 0.000 0.436 346 Y N 1.416 121.565 120.300 -0.251 0.000 2.145 346 Y HA -0.150 4.401 4.550 0.000 0.000 0.286 346 Y C 1.944 177.771 175.900 -0.122 0.000 1.145 346 Y CA 1.136 59.130 58.100 -0.176 0.000 1.148 346 Y CB -0.327 38.031 38.460 -0.169 0.000 0.981 346 Y HN -0.054 nan 8.280 nan 0.000 0.507 347 I N -0.022 120.463 120.570 -0.142 0.000 2.179 347 I HA -0.308 3.862 4.170 0.000 0.000 0.242 347 I C 2.286 178.196 176.117 -0.344 0.000 1.088 347 I CA 1.801 62.964 61.300 -0.229 0.000 1.357 347 I CB -0.419 37.392 38.000 -0.315 0.000 1.051 347 I HN 0.254 nan 8.210 nan 0.000 0.409 348 E N 0.839 120.885 120.200 -0.257 0.000 2.110 348 E HA -0.208 4.142 4.350 0.000 0.000 0.193 348 E C 2.335 178.790 176.600 -0.241 0.000 0.988 348 E CA 1.246 57.517 56.400 -0.215 0.000 0.804 348 E CB -0.164 29.501 29.700 -0.058 0.000 0.745 348 E HN 0.523 nan 8.360 nan 0.000 0.458 349 A N 1.281 123.956 122.820 -0.241 0.000 1.898 349 A HA -0.242 4.079 4.320 0.000 0.000 0.216 349 A C 2.056 179.397 177.584 -0.405 0.000 1.181 349 A CA 1.319 53.202 52.037 -0.258 0.000 0.620 349 A CB -0.383 18.495 19.000 -0.202 0.000 0.819 349 A HN 0.169 nan 8.150 nan 0.000 0.442 350 Q N -0.470 118.985 119.800 -0.575 0.000 2.079 350 Q HA -0.074 4.266 4.340 0.000 0.000 0.200 350 Q C 2.108 177.410 176.000 -1.163 0.000 0.974 350 Q CA 1.352 56.561 55.803 -0.990 0.000 0.840 350 Q CB -0.318 27.848 28.738 -0.953 0.000 0.898 350 Q HN 0.670 nan 8.270 nan 0.000 0.430 351 L N 0.810 121.543 121.223 -0.817 0.000 2.042 351 L HA -0.244 4.097 4.340 0.000 0.000 0.210 351 L C 1.860 178.542 176.870 -0.314 0.000 1.076 351 L CA 1.049 55.502 54.840 -0.645 0.000 0.749 351 L CB -0.446 41.318 42.059 -0.492 0.000 0.893 351 L HN 0.219 nan 8.230 nan 0.000 0.432 352 D N 0.110 120.369 120.400 -0.235 0.000 2.117 352 D HA -0.163 4.477 4.640 0.000 0.000 0.197 352 D C 2.221 178.453 176.300 -0.113 0.000 0.987 352 D CA 1.544 55.507 54.000 -0.062 0.000 0.829 352 D CB -0.085 40.737 40.800 0.036 0.000 0.961 352 D HN 0.323 nan 8.370 nan 0.000 0.460 353 A N 0.291 122.982 122.820 -0.215 0.000 1.933 353 A HA -0.145 4.175 4.320 0.000 0.000 0.218 353 A C 1.852 179.339 177.584 -0.161 0.000 1.175 353 A CA 1.001 52.846 52.037 -0.320 0.000 0.628 353 A CB -0.723 18.097 19.000 -0.301 0.000 0.814 353 A HN 0.127 nan 8.150 nan 0.000 0.444 354 F N 0.065 119.988 119.950 -0.045 0.000 2.367 354 F HA 0.073 4.600 4.527 0.000 0.000 0.298 354 F C 2.215 178.112 175.800 0.162 0.000 1.094 354 F CA 0.591 58.638 58.000 0.078 0.000 1.409 354 F CB -0.741 38.299 39.000 0.067 0.000 1.064 354 F HN 0.302 nan 8.300 nan 0.000 0.528 355 E N -1.156 119.236 120.200 0.320 0.000 2.418 355 E HA -0.208 4.142 4.350 0.000 0.000 0.197 355 E C 1.623 178.313 176.600 0.150 0.000 1.026 355 E CA 0.385 56.951 56.400 0.276 0.000 0.862 355 E CB -0.293 29.577 29.700 0.284 0.000 0.799 355 E HN 0.390 nan 8.360 nan 0.000 0.518 356 Y N 1.719 121.926 120.300 -0.156 0.000 2.421 356 Y HA -0.171 4.379 4.550 0.000 0.000 0.292 356 Y C 1.786 177.609 175.900 -0.128 0.000 1.136 356 Y CA 1.365 59.273 58.100 -0.320 0.000 1.255 356 Y CB -0.062 37.878 38.460 -0.867 0.000 0.991 356 Y HN 0.033 nan 8.280 nan 0.000 0.552 357 T N -4.830 109.744 114.554 0.032 0.000 2.482 357 T HA 0.369 4.719 4.350 0.000 0.000 0.211 357 T C 1.801 176.578 174.700 0.129 0.000 0.922 357 T CA -0.007 62.126 62.100 0.055 0.000 1.141 357 T CB -0.231 68.715 68.868 0.130 0.000 2.503 357 T HN -0.009 nan 8.240 nan 0.000 0.487 358 G N -0.064 108.848 108.800 0.187 0.000 2.679 358 G HA2 0.441 4.402 3.960 0.000 0.000 0.212 358 G HA3 0.441 4.402 3.960 0.000 0.000 0.212 358 G C 0.892 175.867 174.900 0.126 0.000 1.137 358 G CA 0.391 45.601 45.100 0.183 0.000 0.787 358 G HN 1.500 nan 8.290 nan 0.000 0.534 359 G N -1.204 107.693 108.800 0.161 0.000 2.373 359 G HA2 0.174 4.134 3.960 0.000 0.000 0.634 359 G HA3 0.174 4.134 3.960 0.000 0.000 0.634 359 G C -0.727 174.282 174.900 0.183 0.000 1.267 359 G CA -0.400 44.753 45.100 0.088 0.000 1.008 359 G HN 0.868 nan 8.290 nan 0.000 0.497 360 W N -1.521 119.853 121.300 0.122 0.000 3.083 360 W HA 0.711 5.371 4.660 0.000 0.000 0.333 360 W C -1.070 175.641 176.519 0.320 0.000 1.217 360 W CA -1.158 56.316 57.345 0.216 0.000 1.170 360 W CB 1.485 31.193 29.460 0.414 0.000 1.437 360 W HN 0.930 nan 8.180 nan 0.000 0.557 361 V N 2.535 122.922 119.914 0.788 0.000 2.445 361 V HA 0.177 4.297 4.120 0.000 0.000 0.283 361 V C -0.672 175.775 176.094 0.589 0.000 1.014 361 V CA -0.594 62.035 62.300 0.547 0.000 0.852 361 V CB 1.077 33.046 31.823 0.242 0.000 1.021 361 V HN 0.484 nan 8.190 nan 0.000 0.435 362 F N 4.859 125.011 119.950 0.337 0.000 2.484 362 F HA 0.339 4.866 4.527 0.000 0.000 0.360 362 F C 0.046 175.859 175.800 0.022 0.000 1.101 362 F CA 0.081 57.921 58.000 -0.267 0.000 1.251 362 F CB 0.657 39.576 39.000 -0.134 0.000 1.132 362 F HN 0.625 nan 8.300 nan 0.000 0.570 363 W N 8.355 129.349 121.300 -0.510 0.000 2.294 363 W HA 0.479 5.139 4.660 0.000 0.000 0.314 363 W C -1.147 175.335 176.519 -0.062 0.000 1.044 363 W CA -0.412 56.906 57.345 -0.044 0.000 1.284 363 W CB 1.276 30.855 29.460 0.199 0.000 1.231 363 W HN 0.563 nan 8.180 nan 0.000 0.419 364 S N 4.736 120.485 115.700 0.082 0.000 2.794 364 S HA 0.282 4.752 4.470 0.000 0.000 0.299 364 S C 0.486 175.168 174.600 0.138 0.000 1.179 364 S CA -0.739 57.322 58.200 -0.232 0.000 0.838 364 S CB 0.505 63.204 63.200 -0.836 0.000 1.206 364 S HN 0.666 nan 8.310 nan 0.000 0.523 365 W N 2.546 123.704 121.300 -0.236 0.000 2.335 365 W HA 0.014 4.674 4.660 0.000 0.000 0.311 365 W C 0.397 176.783 176.519 -0.221 0.000 1.213 365 W CA 1.603 58.789 57.345 -0.266 0.000 1.274 365 W CB -0.035 29.160 29.460 -0.442 0.000 1.148 365 W HN 0.683 nan 8.180 nan 0.000 0.498 366 K N -0.076 120.112 120.400 -0.353 0.000 2.556 366 K HA 0.467 4.787 4.320 0.000 0.000 0.274 366 K C -1.009 175.519 176.600 -0.121 0.000 0.966 366 K CA -0.511 55.490 56.287 -0.476 0.000 0.865 366 K CB 1.941 33.907 32.500 -0.891 0.000 1.444 366 K HN -0.094 nan 8.250 nan 0.000 0.433 367 T N -2.274 112.261 114.554 -0.031 0.000 2.883 367 T HA 0.304 4.654 4.350 0.000 0.000 0.296 367 T C 0.497 175.317 174.700 0.200 0.000 1.117 367 T CA -0.832 61.387 62.100 0.197 0.000 1.006 367 T CB 1.925 70.906 68.868 0.187 0.000 1.191 367 T HN 0.681 nan 8.240 nan 0.000 0.508 368 E N 1.004 121.372 120.200 0.279 0.000 2.047 368 E HA -0.086 4.264 4.350 0.000 0.000 0.191 368 E C 0.425 177.083 176.600 0.097 0.000 0.987 368 E CA 1.568 58.091 56.400 0.204 0.000 0.799 368 E CB -0.012 29.796 29.700 0.179 0.000 0.752 368 E HN 0.795 nan 8.360 nan 0.000 0.449 369 N N -1.596 117.160 118.700 0.094 0.000 2.423 369 N HA 0.157 4.897 4.740 0.000 0.000 0.262 369 N C -1.166 174.403 175.510 0.099 0.000 1.467 369 N CA -0.064 53.024 53.050 0.063 0.000 0.847 369 N CB 0.555 39.066 38.487 0.041 0.000 1.394 369 N HN 0.005 nan 8.380 nan 0.000 0.495 370 A N 1.370 124.289 122.820 0.166 0.000 2.399 370 A HA 0.597 4.917 4.320 0.000 0.000 0.327 370 A C -1.622 176.141 177.584 0.299 0.000 1.367 370 A CA -1.314 50.895 52.037 0.286 0.000 0.842 370 A CB 1.228 20.474 19.000 0.409 0.000 1.142 370 A HN 0.098 nan 8.150 nan 0.000 0.495 371 P HA -0.186 nan 4.420 nan 0.000 0.218 371 P C 0.762 178.172 177.300 0.184 0.000 1.149 371 P CA 1.304 64.452 63.100 0.080 0.000 0.817 371 P CB 0.330 31.938 31.700 -0.154 0.000 0.785 372 E N -1.331 119.056 120.200 0.312 0.000 2.268 372 E HA -0.136 4.214 4.350 0.000 0.000 0.195 372 E C 0.908 177.478 176.600 -0.050 0.000 0.995 372 E CA 0.873 57.367 56.400 0.156 0.000 0.836 372 E CB -0.408 29.279 29.700 -0.022 0.000 0.763 372 E HN 0.435 nan 8.360 nan 0.000 0.491 373 W N 0.323 121.822 121.300 0.332 0.000 3.123 373 W HA 0.262 4.922 4.660 0.000 0.000 0.383 373 W C 0.285 177.014 176.519 0.351 0.000 1.102 373 W CA -0.376 57.185 57.345 0.359 0.000 1.865 373 W CB 0.853 30.582 29.460 0.447 0.000 1.111 373 W HN -0.229 nan 8.180 nan 0.000 0.621 374 S N 0.708 116.649 115.700 0.403 0.000 2.640 374 S HA 0.175 4.645 4.470 0.000 0.000 0.320 374 S C 0.434 175.005 174.600 -0.048 0.000 1.097 374 S CA -0.734 57.553 58.200 0.145 0.000 1.092 374 S CB 0.203 63.381 63.200 -0.036 0.000 0.988 374 S HN 0.194 nan 8.310 nan 0.000 0.470 375 F N 4.791 124.568 119.950 -0.289 0.000 2.126 375 F HA -0.126 4.401 4.527 0.000 0.000 0.299 375 F C 2.236 177.577 175.800 -0.764 0.000 1.096 375 F CA 1.944 59.503 58.000 -0.735 0.000 1.255 375 F CB -0.113 38.523 39.000 -0.608 0.000 0.997 375 F HN 0.725 nan 8.300 nan 0.000 0.479 376 Q N -0.587 118.771 119.800 -0.737 0.000 2.030 376 Q HA -0.204 4.136 4.340 0.000 0.000 0.204 376 Q C 2.155 177.490 176.000 -1.108 0.000 0.986 376 Q CA 2.466 57.572 55.803 -1.162 0.000 0.843 376 Q CB -0.588 27.361 28.738 -1.314 0.000 0.904 376 Q HN 0.377 nan 8.270 nan 0.000 0.420 377 T N 1.528 115.686 114.554 -0.660 0.000 2.746 377 T HA -0.124 4.226 4.350 0.000 0.000 0.267 377 T C 1.915 176.410 174.700 -0.341 0.000 1.039 377 T CA 1.003 62.857 62.100 -0.411 0.000 1.142 377 T CB -0.223 68.491 68.868 -0.256 0.000 0.866 377 T HN 0.160 nan 8.240 nan 0.000 0.444 378 L N 0.557 121.569 121.223 -0.352 0.000 2.093 378 L HA -0.087 4.253 4.340 0.000 0.000 0.208 378 L C 2.928 179.643 176.870 -0.258 0.000 1.085 378 L CA 1.115 55.803 54.840 -0.253 0.000 0.755 378 L CB -0.981 40.960 42.059 -0.197 0.000 0.904 378 L HN 0.256 nan 8.230 nan 0.000 0.435 379 T N -1.413 112.869 114.554 -0.452 0.000 2.777 379 T HA -0.158 4.192 4.350 0.000 0.000 0.266 379 T C 1.760 176.430 174.700 -0.049 0.000 1.040 379 T CA 1.176 63.086 62.100 -0.317 0.000 1.141 379 T CB -0.254 68.329 68.868 -0.475 0.000 0.868 379 T HN 0.158 nan 8.240 nan 0.000 0.444 380 Y N 1.908 122.099 120.300 -0.181 0.000 2.293 380 Y HA 0.067 4.617 4.550 0.000 0.000 0.291 380 Y C 2.243 178.074 175.900 -0.114 0.000 1.137 380 Y CA -0.184 57.836 58.100 -0.134 0.000 1.202 380 Y CB -0.782 37.589 38.460 -0.149 0.000 0.990 380 Y HN 0.292 nan 8.280 nan 0.000 0.537 381 N N -0.572 118.136 118.700 0.013 0.000 2.322 381 N HA 0.066 4.806 4.740 0.000 0.000 0.194 381 N C 1.256 176.758 175.510 -0.014 0.000 1.126 381 N CA 0.813 53.846 53.050 -0.028 0.000 0.845 381 N CB 0.299 38.726 38.487 -0.100 0.000 0.976 381 N HN 0.438 nan 8.380 nan 0.000 0.475 382 G N 1.207 110.007 108.800 -0.000 0.000 2.160 382 G HA2 -0.253 3.707 3.960 0.000 0.000 0.251 382 G HA3 -0.253 3.707 3.960 0.000 0.000 0.251 382 G C 0.729 175.638 174.900 0.015 0.000 1.008 382 G CA 0.134 45.241 45.100 0.012 0.000 0.724 382 G HN 0.337 nan 8.290 nan 0.000 0.514 383 L N -1.840 119.384 121.223 0.002 0.000 2.408 383 L HA 0.462 4.802 4.340 0.000 0.000 0.215 383 L C 1.071 177.924 176.870 -0.029 0.000 1.081 383 L CA -0.055 54.794 54.840 0.015 0.000 0.840 383 L CB 0.208 42.294 42.059 0.046 0.000 1.002 383 L HN 0.222 nan 8.230 nan 0.000 0.468 384 F N 2.132 121.964 119.950 -0.197 0.000 2.404 384 F HA 0.432 4.959 4.527 0.000 0.000 0.354 384 F C -2.086 173.605 175.800 -0.182 0.000 1.122 384 F CA -3.244 54.586 58.000 -0.284 0.000 1.080 384 F CB 0.797 39.413 39.000 -0.640 0.000 1.131 384 F HN -0.277 nan 8.300 nan 0.000 0.471 385 P HA 0.006 nan 4.420 nan 0.000 0.264 385 P C -1.469 175.955 177.300 0.206 0.000 1.183 385 P CA 0.279 63.428 63.100 0.081 0.000 0.763 385 P CB 0.540 32.251 31.700 0.019 0.000 0.807 386 Q N 3.830 123.711 119.800 0.135 0.000 2.275 386 Q HA 0.377 4.717 4.340 0.000 0.000 0.258 386 Q C -2.615 173.449 176.000 0.106 0.000 0.960 386 Q CA -2.058 53.832 55.803 0.146 0.000 0.801 386 Q CB 0.860 29.671 28.738 0.122 0.000 1.302 386 Q HN 0.236 nan 8.270 nan 0.000 0.433 387 P HA -0.000 nan 4.420 nan 0.000 0.271 387 P C 0.825 178.244 177.300 0.199 0.000 1.233 387 P CA -0.166 63.025 63.100 0.152 0.000 0.789 387 P CB 0.607 32.382 31.700 0.124 0.000 0.951 388 V N -1.412 118.674 119.914 0.287 0.000 2.867 388 V HA -0.158 3.962 4.120 0.000 0.000 0.260 388 V C 1.720 177.976 176.094 0.271 0.000 1.099 388 V CA 2.125 64.654 62.300 0.382 0.000 1.122 388 V CB -2.294 29.906 31.823 0.629 0.000 0.708 388 V HN 0.742 nan 8.190 nan 0.000 0.490 389 T N -2.850 111.826 114.554 0.203 0.000 3.100 389 T HA 0.075 4.425 4.350 0.000 0.000 0.253 389 T C 0.594 175.349 174.700 0.091 0.000 1.118 389 T CA 0.384 62.572 62.100 0.147 0.000 1.058 389 T CB -0.487 68.460 68.868 0.131 0.000 0.953 389 T HN 0.553 nan 8.240 nan 0.000 0.515 390 D N 1.819 122.268 120.400 0.083 0.000 2.443 390 D HA 0.158 4.798 4.640 0.000 0.000 0.239 390 D C -0.122 176.186 176.300 0.015 0.000 1.136 390 D CA 0.061 54.087 54.000 0.042 0.000 0.879 390 D CB 0.527 41.353 40.800 0.043 0.000 1.195 390 D HN 0.033 nan 8.370 nan 0.000 0.443 391 R N 3.224 123.718 120.500 -0.010 0.000 2.514 391 R HA 0.177 4.517 4.340 0.000 0.000 0.296 391 R C 0.078 176.320 176.300 -0.097 0.000 1.012 391 R CA -0.439 55.643 56.100 -0.029 0.000 0.897 391 R CB 1.402 31.694 30.300 -0.013 0.000 1.184 391 R HN 0.613 nan 8.270 nan 0.000 0.440 392 Q N 0.918 120.620 119.800 -0.164 0.000 2.402 392 Q HA 0.219 4.560 4.340 0.000 0.000 0.206 392 Q C -0.424 175.079 176.000 -0.829 0.000 0.919 392 Q CA 0.911 56.431 55.803 -0.472 0.000 0.923 392 Q CB 0.470 28.860 28.738 -0.580 0.000 1.048 392 Q HN 0.341 nan 8.270 nan 0.000 0.515 393 F N 1.032 120.953 119.950 -0.049 0.000 2.622 393 F HA 0.352 4.879 4.527 0.000 0.000 0.338 393 F C -2.361 173.402 175.800 -0.061 0.000 1.334 393 F CA -2.649 55.319 58.000 -0.053 0.000 1.179 393 F CB 0.897 39.860 39.000 -0.062 0.000 1.471 393 F HN -0.165 nan 8.300 nan 0.000 0.576 394 P HA 0.041 nan 4.420 nan 0.000 0.271 394 P C 0.229 177.529 177.300 0.000 0.000 1.216 394 P CA 0.053 63.157 63.100 0.006 0.000 0.776 394 P CB 0.601 32.292 31.700 -0.015 0.000 0.881 395 N N 1.405 120.092 118.700 -0.023 0.000 2.688 395 N HA -0.207 4.533 4.740 0.000 0.000 0.258 395 N C 0.472 175.927 175.510 -0.092 0.000 1.016 395 N CA 0.667 53.680 53.050 -0.062 0.000 0.747 395 N CB -1.043 37.422 38.487 -0.036 0.000 0.895 395 N HN 0.491 nan 8.380 nan 0.000 0.543 396 Q N -1.139 118.593 119.800 -0.112 0.000 2.331 396 Q HA 0.079 4.419 4.340 0.000 0.000 0.203 396 Q C 1.377 177.244 176.000 -0.222 0.000 0.944 396 Q CA 1.454 57.181 55.803 -0.126 0.000 0.892 396 Q CB 0.241 28.914 28.738 -0.108 0.000 0.983 396 Q HN 0.714 nan 8.270 nan 0.000 0.482 397 c N -1.122 117.245 118.600 -0.389 0.000 2.611 397 c HA 0.289 4.860 4.570 0.000 0.000 0.282 397 c C 1.484 175.198 174.090 -0.626 0.000 1.321 397 c CA 0.258 56.189 56.329 -0.662 0.000 1.747 397 c CB -0.299 41.380 42.510 -1.386 0.000 2.124 397 c HN 0.703 nan 8.230 nan 0.000 0.531 398 G N 1.168 109.688 108.800 -0.466 0.000 2.225 398 G HA2 -0.245 3.715 3.960 0.000 0.000 0.264 398 G HA3 -0.245 3.715 3.960 0.000 0.000 0.264 398 G C -0.183 174.580 174.900 -0.227 0.000 1.060 398 G CA -0.320 44.651 45.100 -0.215 0.000 0.833 398 G HN 0.356 nan 8.290 nan 0.000 0.498 399 F N 0.635 120.376 119.950 -0.349 0.000 2.545 399 F HA 0.528 5.055 4.527 0.000 0.000 0.348 399 F C 1.423 177.083 175.800 -0.233 0.000 1.163 399 F CA 0.497 58.060 58.000 -0.729 0.000 1.331 399 F CB 0.479 38.696 39.000 -1.306 0.000 1.138 399 F HN 0.484 nan 8.300 nan 0.000 0.602 400 H N 0.000 119.283 119.070 0.356 0.000 2.539 400 H HA 0.000 4.556 4.556 0.000 0.000 0.296 400 H CA 0.000 56.245 56.048 0.329 0.000 1.023 400 H CB 0.000 29.937 29.762 0.292 0.000 1.292 400 H HN 0.000 nan 8.280 nan 0.000 0.496