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 1cz1_1_A DATA FIRST_RESID 7 DATA SEQUENCE AWDYDNNVIR GVNLGGWFVL EPYMTPSLFE PFQNGNDQSG VPVDEYHWTQ DATA SEQUENCE TLGKEAALRI LQKHWSTWIT EQDFKQISNL GLNFVRIPIG YWAFQLLDND DATA SEQUENCE PYVQGQVQYL EKALGWARKN NIRVWIDLHG APGSQNGFDN SGLRDSYNFQ DATA SEQUENCE NGDNTQVTLN VLNTIFKKYG GNEYSDVVIG IELLNEPLGP VLNMDKLKQF DATA SEQUENCE FLDGYNSLRQ TGSVTPVIIH 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 0.000 177.752 177.584 0.281 0.000 1.274 7 A CA 0.000 52.147 52.037 0.183 0.000 0.836 7 A CB 0.000 19.110 19.000 0.183 0.000 0.831 8 W N 0.468 121.729 121.300 -0.065 0.000 3.479 8 W HA 0.471 5.131 4.660 0.000 0.000 0.304 8 W C -2.431 173.944 176.519 -0.240 0.000 1.243 8 W CA -0.249 56.970 57.345 -0.209 0.000 1.202 8 W CB 1.500 30.734 29.460 -0.377 0.000 1.346 8 W HN 0.101 nan 8.180 nan 0.000 0.539 9 D N 3.457 123.374 120.400 -0.806 0.000 2.454 9 D HA 0.166 4.806 4.640 0.000 0.000 0.225 9 D C 0.278 176.153 176.300 -0.709 0.000 1.081 9 D CA -0.223 53.448 54.000 -0.548 0.000 0.864 9 D CB 0.527 41.069 40.800 -0.430 0.000 1.040 9 D HN 0.285 nan 8.370 nan 0.000 0.517 10 Y N 1.557 121.508 120.300 -0.582 0.000 2.421 10 Y HA -0.087 4.463 4.550 0.000 0.000 0.292 10 Y C 1.839 177.364 175.900 -0.625 0.000 1.136 10 Y CA 0.768 58.408 58.100 -0.767 0.000 1.255 10 Y CB 0.313 37.767 38.460 -1.677 0.000 0.991 10 Y HN 0.407 nan 8.280 nan 0.000 0.552 11 D N -0.705 119.573 120.400 -0.203 0.000 2.137 11 D HA -0.108 4.532 4.640 0.000 0.000 0.202 11 D C 1.374 177.657 176.300 -0.028 0.000 0.970 11 D CA 1.038 55.081 54.000 0.072 0.000 0.837 11 D CB -0.111 40.811 40.800 0.203 0.000 0.981 11 D HN 0.353 nan 8.370 nan 0.000 0.475 12 N N 0.426 119.045 118.700 -0.135 0.000 2.322 12 N HA 0.050 4.790 4.740 0.000 0.000 0.181 12 N C -0.046 175.322 175.510 -0.238 0.000 1.088 12 N CA 0.046 53.006 53.050 -0.151 0.000 0.885 12 N CB 0.649 39.045 38.487 -0.153 0.000 1.013 12 N HN 0.259 nan 8.380 nan 0.000 0.472 13 N N -0.259 118.193 118.700 -0.413 0.000 2.477 13 N HA 0.369 5.109 4.740 0.000 0.000 0.284 13 N C -1.154 174.252 175.510 -0.172 0.000 1.182 13 N CA -0.535 52.209 53.050 -0.510 0.000 0.949 13 N CB 2.705 40.383 38.487 -1.348 0.000 1.204 13 N HN -0.255 nan 8.380 nan 0.000 0.526 14 V N 2.427 122.336 119.914 -0.008 0.000 2.487 14 V HA 0.373 4.493 4.120 0.000 0.000 0.298 14 V C -0.829 175.353 176.094 0.147 0.000 1.028 14 V CA -0.766 61.588 62.300 0.090 0.000 0.860 14 V CB 0.986 32.848 31.823 0.065 0.000 0.991 14 V HN 0.519 nan 8.190 nan 0.000 0.427 15 I N 7.114 127.662 120.570 -0.036 0.000 2.533 15 I HA 0.356 4.526 4.170 0.000 0.000 0.284 15 I C 0.573 176.281 176.117 -0.682 0.000 1.109 15 I CA 0.422 61.458 61.300 -0.441 0.000 1.412 15 I CB 0.741 38.240 38.000 -0.834 0.000 1.396 15 I HN 0.614 nan 8.210 nan 0.000 0.543 16 R N 4.649 124.723 120.500 -0.711 0.000 2.472 16 R HA 0.582 4.922 4.340 0.000 0.000 0.294 16 R C -0.002 175.826 176.300 -0.786 0.000 1.243 16 R CA -0.399 54.971 56.100 -1.217 0.000 1.023 16 R CB 1.808 31.741 30.300 -0.612 0.000 1.157 16 R HN 0.857 nan 8.270 nan 0.000 0.530 17 G N 0.600 108.974 108.800 -0.709 0.000 2.949 17 G HA2 0.673 4.633 3.960 0.000 0.000 0.285 17 G HA3 0.673 4.633 3.960 0.000 0.000 0.285 17 G C -1.064 173.823 174.900 -0.021 0.000 1.395 17 G CA -0.587 44.388 45.100 -0.209 0.000 0.901 17 G HN 0.245 nan 8.290 nan 0.000 0.519 18 V N -2.260 117.567 119.914 -0.145 0.000 3.007 18 V HA 0.614 4.734 4.120 0.000 0.000 0.311 18 V C -0.715 175.293 176.094 -0.143 0.000 1.120 18 V CA -1.484 60.759 62.300 -0.095 0.000 0.980 18 V CB 1.867 33.538 31.823 -0.255 0.000 1.033 18 V HN 0.642 nan 8.190 nan 0.000 0.429 19 N N 1.964 120.619 118.700 -0.076 0.000 2.530 19 N HA 0.465 5.205 4.740 0.000 0.000 0.277 19 N C -0.621 174.700 175.510 -0.315 0.000 1.168 19 N CA -0.344 52.602 53.050 -0.174 0.000 0.979 19 N CB 2.037 40.387 38.487 -0.228 0.000 1.141 19 N HN 0.699 nan 8.380 nan 0.000 0.459 20 L N 2.072 123.138 121.223 -0.261 0.000 2.657 20 L HA 0.291 4.631 4.340 0.000 0.000 0.239 20 L C 1.218 178.004 176.870 -0.140 0.000 1.215 20 L CA -0.599 54.118 54.840 -0.204 0.000 1.161 20 L CB 0.071 42.066 42.059 -0.107 0.000 1.436 20 L HN 0.464 nan 8.230 nan 0.000 0.414 21 G N -0.861 107.688 108.800 -0.418 0.000 2.572 21 G HA2 0.423 4.383 3.960 0.000 0.000 0.261 21 G HA3 0.423 4.383 3.960 0.000 0.000 0.261 21 G C 0.958 175.936 174.900 0.129 0.000 1.197 21 G CA 0.421 45.297 45.100 -0.374 0.000 0.870 21 G HN 0.638 nan 8.290 nan 0.000 0.548 22 G N -0.964 107.954 108.800 0.196 0.000 2.184 22 G HA2 -0.300 3.660 3.960 0.000 0.000 0.264 22 G HA3 -0.300 3.660 3.960 0.000 0.000 0.264 22 G C 0.919 175.877 174.900 0.096 0.000 0.975 22 G CA 1.074 46.230 45.100 0.094 0.000 0.642 22 G HN 0.703 nan 8.290 nan 0.000 0.536 23 W N 0.358 121.656 121.300 -0.003 0.000 2.674 23 W HA 0.479 5.139 4.660 0.000 0.000 0.298 23 W C 1.738 178.286 176.519 0.049 0.000 1.115 23 W CA 1.583 58.870 57.345 -0.098 0.000 1.532 23 W CB -0.504 28.729 29.460 -0.378 0.000 1.142 23 W HN 0.127 nan 8.180 nan 0.000 0.528 24 F N -0.170 119.895 119.950 0.192 0.000 2.749 24 F HA 0.273 4.800 4.527 0.000 0.000 0.300 24 F C 0.059 175.951 175.800 0.153 0.000 1.103 24 F CA -0.283 57.695 58.000 -0.036 0.000 1.342 24 F CB -0.769 37.986 39.000 -0.408 0.000 1.098 24 F HN -0.466 nan 8.300 nan 0.000 0.586 25 V N 2.420 122.545 119.914 0.351 0.000 2.447 25 V HA 0.279 4.399 4.120 0.000 0.000 0.292 25 V C -0.115 176.153 176.094 0.290 0.000 1.021 25 V CA -1.042 61.499 62.300 0.402 0.000 0.850 25 V CB 2.044 34.087 31.823 0.366 0.000 1.005 25 V HN -0.063 nan 8.190 nan 0.000 0.426 26 L N 4.551 125.914 121.223 0.233 0.000 2.410 26 L HA 0.409 4.749 4.340 0.000 0.000 0.273 26 L C 0.376 177.279 176.870 0.055 0.000 1.152 26 L CA 0.251 55.114 54.840 0.038 0.000 0.855 26 L CB 0.464 42.455 42.059 -0.113 0.000 1.129 26 L HN 0.637 nan 8.230 nan 0.000 0.463 27 E N 4.571 124.740 120.200 -0.051 0.000 2.216 27 E HA 0.213 4.563 4.350 0.000 0.000 0.260 27 E C -1.849 174.581 176.600 -0.284 0.000 0.880 27 E CA -1.747 54.588 56.400 -0.109 0.000 0.765 27 E CB 2.238 31.915 29.700 -0.038 0.000 1.174 27 E HN 0.329 nan 8.360 nan 0.000 0.417 28 P HA -0.219 nan 4.420 nan 0.000 0.216 28 P C 1.095 178.386 177.300 -0.015 0.000 1.150 28 P CA 1.318 64.034 63.100 -0.641 0.000 0.843 28 P CB -0.069 31.066 31.700 -0.942 0.000 0.787 29 Y N -2.187 118.098 120.300 -0.025 0.000 2.439 29 Y HA 0.048 4.599 4.550 0.000 0.000 0.292 29 Y C 1.959 177.879 175.900 0.032 0.000 1.130 29 Y CA 0.830 58.947 58.100 0.029 0.000 1.254 29 Y CB -1.375 37.045 38.460 -0.067 0.000 1.000 29 Y HN -0.130 nan 8.280 nan 0.000 0.554 30 M N 0.383 119.645 119.600 -0.563 0.000 2.287 30 M HA 0.049 4.529 4.480 0.000 0.000 0.266 30 M C 0.414 176.644 176.300 -0.117 0.000 1.079 30 M CA 1.500 56.577 55.300 -0.372 0.000 1.146 30 M CB 0.094 32.455 32.600 -0.398 0.000 1.374 30 M HN 0.341 nan 8.290 nan 0.000 0.435 31 T N -2.245 112.209 114.554 -0.166 0.000 3.401 31 T HA 0.318 4.669 4.350 0.000 0.000 0.341 31 T C -2.403 172.353 174.700 0.093 0.000 1.674 31 T CA -1.592 60.431 62.100 -0.128 0.000 1.600 31 T CB 0.475 69.090 68.868 -0.422 0.000 0.974 31 T HN -0.043 nan 8.240 nan 0.000 0.672 32 P HA -0.117 nan 4.420 nan 0.000 0.222 32 P C 1.884 179.398 177.300 0.357 0.000 1.147 32 P CA 0.918 64.219 63.100 0.335 0.000 0.790 32 P CB 0.036 31.809 31.700 0.122 0.000 0.780 33 S N -0.084 115.739 115.700 0.205 0.000 2.419 33 S HA -0.100 4.370 4.470 0.000 0.000 0.233 33 S C 1.924 176.637 174.600 0.189 0.000 1.016 33 S CA 0.878 59.180 58.200 0.169 0.000 0.974 33 S CB -1.603 61.662 63.200 0.108 0.000 0.786 33 S HN 0.120 nan 8.310 nan 0.000 0.492 34 L N -1.195 120.140 121.223 0.186 0.000 2.395 34 L HA 0.207 4.547 4.340 0.000 0.000 0.218 34 L C 1.714 178.722 176.870 0.230 0.000 1.130 34 L CA 0.711 55.629 54.840 0.131 0.000 0.826 34 L CB -0.355 41.591 42.059 -0.188 0.000 0.941 34 L HN 0.274 nan 8.230 nan 0.000 0.451 35 F N -0.496 119.678 119.950 0.372 0.000 2.559 35 F HA 0.056 4.583 4.527 0.000 0.000 0.286 35 F C 2.325 178.448 175.800 0.538 0.000 1.108 35 F CA 0.114 58.409 58.000 0.493 0.000 1.436 35 F CB -0.001 39.140 39.000 0.235 0.000 1.130 35 F HN -0.086 nan 8.300 nan 0.000 0.584 36 E N 0.658 121.232 120.200 0.624 0.000 2.160 36 E HA -0.184 4.167 4.350 0.000 0.000 0.195 36 E C -0.852 175.898 176.600 0.251 0.000 0.991 36 E CA 1.189 57.864 56.400 0.457 0.000 0.810 36 E CB -1.069 28.801 29.700 0.284 0.000 0.742 36 E HN 0.279 nan 8.360 nan 0.000 0.466 37 P HA -0.147 nan 4.420 nan 0.000 0.221 37 P C 0.470 177.632 177.300 -0.230 0.000 1.145 37 P CA 1.111 64.124 63.100 -0.144 0.000 0.795 37 P CB -0.028 31.471 31.700 -0.335 0.000 0.775 38 F N -1.017 118.987 119.950 0.090 0.000 2.811 38 F HA 0.074 4.601 4.527 -0.000 0.000 0.301 38 F C 1.439 177.293 175.800 0.090 0.000 1.151 38 F CA 0.333 58.370 58.000 0.062 0.000 1.412 38 F CB -0.712 38.318 39.000 0.051 0.000 1.113 38 F HN -0.103 nan 8.300 nan 0.000 0.579 39 Q N 1.053 121.013 119.800 0.266 0.000 2.327 39 Q HA 0.056 4.396 4.340 0.000 0.000 0.254 39 Q C -0.119 175.962 176.000 0.135 0.000 0.952 39 Q CA -0.173 55.764 55.803 0.223 0.000 0.884 39 Q CB 0.673 29.559 28.738 0.248 0.000 1.224 39 Q HN -0.025 nan 8.270 nan 0.000 0.422 40 N N 1.495 120.265 118.700 0.117 0.000 2.707 40 N HA 0.238 4.978 4.740 0.000 0.000 0.235 40 N C 0.239 175.792 175.510 0.071 0.000 1.028 40 N CA 0.904 54.000 53.050 0.078 0.000 0.906 40 N CB 0.442 38.970 38.487 0.068 0.000 1.131 40 N HN 0.838 nan 8.380 nan 0.000 0.509 41 G N 4.001 112.838 108.800 0.062 0.000 2.574 41 G HA2 -0.366 3.594 3.960 0.000 0.000 0.301 41 G HA3 -0.366 3.594 3.960 0.000 0.000 0.301 41 G C 0.561 175.502 174.900 0.068 0.000 1.166 41 G CA 0.272 45.404 45.100 0.054 0.000 0.971 41 G HN 0.593 nan 8.290 nan 0.000 0.542 42 N N 1.967 120.706 118.700 0.066 0.000 2.236 42 N HA 0.154 4.894 4.740 0.000 0.000 0.196 42 N C -0.202 175.365 175.510 0.094 0.000 1.114 42 N CA 0.374 53.469 53.050 0.075 0.000 0.859 42 N CB 0.434 38.955 38.487 0.057 0.000 0.982 42 N HN 0.503 nan 8.380 nan 0.000 0.493 43 D N 1.168 121.624 120.400 0.093 0.000 2.316 43 D HA 0.131 4.771 4.640 0.000 0.000 0.245 43 D C 0.453 176.831 176.300 0.131 0.000 1.171 43 D CA 0.088 54.146 54.000 0.097 0.000 0.856 43 D CB 0.925 41.770 40.800 0.075 0.000 1.090 43 D HN 0.049 nan 8.370 nan 0.000 0.476 44 Q N 1.391 121.278 119.800 0.145 0.000 2.282 44 Q HA 0.018 4.358 4.340 0.000 0.000 0.206 44 Q C 1.657 177.711 176.000 0.090 0.000 0.878 44 Q CA -0.117 55.791 55.803 0.175 0.000 0.944 44 Q CB 0.463 29.355 28.738 0.257 0.000 1.100 44 Q HN 0.510 nan 8.270 nan 0.000 0.509 45 S N -0.487 115.254 115.700 0.068 0.000 2.419 45 S HA -0.093 4.377 4.470 0.000 0.000 0.233 45 S C 1.692 176.300 174.600 0.013 0.000 1.016 45 S CA 1.083 59.301 58.200 0.029 0.000 0.974 45 S CB -0.181 63.037 63.200 0.030 0.000 0.786 45 S HN 0.403 nan 8.310 nan 0.000 0.492 46 G N 0.718 109.544 108.800 0.042 0.000 3.189 46 G HA2 0.413 4.373 3.960 0.000 0.000 0.225 46 G HA3 0.413 4.373 3.960 0.000 0.000 0.225 46 G C 0.034 174.953 174.900 0.032 0.000 1.159 46 G CA -0.286 44.836 45.100 0.037 0.000 0.763 46 G HN 0.399 nan 8.290 nan 0.000 0.549 47 V N 2.182 122.113 119.914 0.028 0.000 2.488 47 V HA 0.202 4.322 4.120 0.000 0.000 0.277 47 V C -1.877 174.146 176.094 -0.120 0.000 1.046 47 V CA -1.664 60.643 62.300 0.012 0.000 0.986 47 V CB 1.359 33.182 31.823 -0.001 0.000 0.989 47 V HN 0.055 nan 8.190 nan 0.000 0.475 48 P HA 0.010 nan 4.420 nan 0.000 0.265 48 P C 0.702 178.013 177.300 0.018 0.000 1.193 48 P CA 0.114 63.153 63.100 -0.102 0.000 0.765 48 P CB 0.544 32.156 31.700 -0.146 0.000 0.823 49 V N -0.873 118.994 119.914 -0.079 0.000 3.608 49 V HA 0.153 4.273 4.120 0.000 0.000 0.269 49 V C 0.130 176.184 176.094 -0.067 0.000 1.245 49 V CA 0.851 63.055 62.300 -0.161 0.000 1.138 49 V CB -0.968 30.725 31.823 -0.217 0.000 0.841 49 V HN 0.574 nan 8.190 nan 0.000 0.451 50 D N -1.921 118.566 120.400 0.146 0.000 2.692 50 D HA 0.163 4.803 4.640 0.000 0.000 0.303 50 D C 0.727 177.216 176.300 0.315 0.000 1.278 50 D CA -0.107 54.008 54.000 0.191 0.000 0.852 50 D CB 1.062 41.967 40.800 0.174 0.000 1.375 50 D HN -0.021 nan 8.370 nan 0.000 0.453 51 E N -1.152 119.204 120.200 0.259 0.000 2.150 51 E HA -0.209 4.141 4.350 0.000 0.000 0.193 51 E C 1.195 177.852 176.600 0.094 0.000 0.985 51 E CA 0.684 57.215 56.400 0.218 0.000 0.814 51 E CB -0.128 29.697 29.700 0.208 0.000 0.752 51 E HN 0.461 nan 8.360 nan 0.000 0.466 52 Y N 0.616 120.830 120.300 -0.144 0.000 2.097 52 Y HA -0.288 4.262 4.550 0.000 0.000 0.282 52 Y C 1.989 177.621 175.900 -0.446 0.000 1.152 52 Y CA 2.601 60.343 58.100 -0.596 0.000 1.136 52 Y CB -0.409 37.762 38.460 -0.482 0.000 0.975 52 Y HN 0.209 nan 8.280 nan 0.000 0.498 53 H N -2.620 116.515 119.070 0.108 0.000 2.428 53 H HA -0.132 4.424 4.556 0.000 0.000 0.296 53 H C 1.693 176.969 175.328 -0.085 0.000 1.062 53 H CA 1.641 57.697 56.048 0.013 0.000 1.350 53 H CB -0.596 29.179 29.762 0.020 0.000 1.403 53 H HN 0.598 nan 8.280 nan 0.000 0.533 54 W N 1.698 122.916 121.300 -0.137 0.000 2.379 54 W HA -0.218 4.442 4.660 0.000 0.000 0.307 54 W C 2.454 178.801 176.519 -0.286 0.000 1.200 54 W CA 2.416 59.576 57.345 -0.308 0.000 1.297 54 W CB -0.402 28.863 29.460 -0.325 0.000 1.140 54 W HN 0.187 nan 8.180 nan 0.000 0.507 55 T N -1.583 112.993 114.554 0.036 0.000 2.867 55 T HA -0.269 4.082 4.350 0.000 0.000 0.268 55 T C 1.723 176.231 174.700 -0.320 0.000 1.057 55 T CA 1.617 63.618 62.100 -0.165 0.000 1.136 55 T CB -0.638 68.148 68.868 -0.136 0.000 0.874 55 T HN 0.452 nan 8.240 nan 0.000 0.466 56 Q N 0.697 120.277 119.800 -0.366 0.000 2.083 56 Q HA -0.095 4.245 4.340 0.000 0.000 0.198 56 Q C 2.294 178.145 176.000 -0.249 0.000 0.969 56 Q CA 1.673 57.273 55.803 -0.339 0.000 0.838 56 Q CB -0.344 28.178 28.738 -0.360 0.000 0.900 56 Q HN 0.572 nan 8.270 nan 0.000 0.436 57 T N 1.145 115.544 114.554 -0.260 0.000 2.746 57 T HA -0.092 4.259 4.350 0.000 0.000 0.267 57 T C 1.717 176.279 174.700 -0.229 0.000 1.039 57 T CA 1.029 62.986 62.100 -0.239 0.000 1.142 57 T CB -0.083 68.570 68.868 -0.358 0.000 0.866 57 T HN 0.233 nan 8.240 nan 0.000 0.444 58 L N 0.157 121.174 121.223 -0.342 0.000 2.179 58 L HA 0.245 4.585 4.340 0.000 0.000 0.208 58 L C 1.425 178.154 176.870 -0.235 0.000 1.096 58 L CA 0.312 54.960 54.840 -0.320 0.000 0.779 58 L CB -0.787 40.930 42.059 -0.570 0.000 0.922 58 L HN 0.498 nan 8.230 nan 0.000 0.443 59 G N -0.268 108.397 108.800 -0.226 0.000 2.712 59 G HA2 -0.195 3.766 3.960 0.000 0.000 0.686 59 G HA3 -0.195 3.766 3.960 0.000 0.000 0.686 59 G C 0.295 175.103 174.900 -0.153 0.000 1.321 59 G CA -0.356 44.644 45.100 -0.166 0.000 0.813 59 G HN -0.047 nan 8.290 nan 0.000 0.599 60 K N 0.604 120.937 120.400 -0.111 0.000 2.032 60 K HA -0.127 4.193 4.320 0.000 0.000 0.209 60 K C 2.307 178.871 176.600 -0.060 0.000 1.048 60 K CA 2.258 58.501 56.287 -0.073 0.000 0.927 60 K CB -0.274 32.199 32.500 -0.045 0.000 0.712 60 K HN 0.782 nan 8.250 nan 0.000 0.441 61 E N 0.601 120.765 120.200 -0.061 0.000 2.051 61 E HA -0.153 4.197 4.350 0.000 0.000 0.192 61 E C 2.102 178.661 176.600 -0.069 0.000 0.991 61 E CA 1.208 57.579 56.400 -0.049 0.000 0.799 61 E CB -0.150 29.523 29.700 -0.045 0.000 0.748 61 E HN 0.331 nan 8.360 nan 0.000 0.449 62 A N 1.419 124.174 122.820 -0.109 0.000 1.929 62 A HA 0.033 4.353 4.320 0.000 0.000 0.216 62 A C 2.376 179.853 177.584 -0.179 0.000 1.176 62 A CA 1.331 53.284 52.037 -0.140 0.000 0.628 62 A CB -0.468 18.425 19.000 -0.179 0.000 0.816 62 A HN 0.270 nan 8.150 nan 0.000 0.444 63 A N -0.248 122.445 122.820 -0.210 0.000 1.877 63 A HA -0.066 4.254 4.320 0.000 0.000 0.216 63 A C 2.128 179.685 177.584 -0.044 0.000 1.186 63 A CA 1.759 53.680 52.037 -0.194 0.000 0.620 63 A CB -0.637 18.280 19.000 -0.138 0.000 0.822 63 A HN 0.671 nan 8.150 nan 0.000 0.443 64 L N -0.038 121.164 121.223 -0.035 0.000 2.056 64 L HA -0.108 4.232 4.340 0.000 0.000 0.207 64 L C 2.484 179.324 176.870 -0.049 0.000 1.078 64 L CA 2.425 57.253 54.840 -0.019 0.000 0.749 64 L CB -0.568 41.516 42.059 0.042 0.000 0.901 64 L HN 0.510 nan 8.230 nan 0.000 0.433 65 R N -0.244 120.234 120.500 -0.037 0.000 2.073 65 R HA -0.162 4.178 4.340 0.000 0.000 0.234 65 R C 2.275 178.554 176.300 -0.034 0.000 1.134 65 R CA 2.266 58.352 56.100 -0.023 0.000 0.952 65 R CB -0.479 29.805 30.300 -0.025 0.000 0.850 65 R HN 0.475 nan 8.270 nan 0.000 0.433 66 I N 0.794 121.343 120.570 -0.034 0.000 2.252 66 I HA -0.259 3.911 4.170 0.000 0.000 0.245 66 I C 2.201 178.291 176.117 -0.046 0.000 1.102 66 I CA 1.034 62.343 61.300 0.016 0.000 1.385 66 I CB -0.146 37.915 38.000 0.102 0.000 1.064 66 I HN 0.243 nan 8.210 nan 0.000 0.414 67 L N -0.130 120.983 121.223 -0.183 0.000 2.109 67 L HA -0.178 4.162 4.340 0.000 0.000 0.207 67 L C 2.703 179.019 176.870 -0.923 0.000 1.086 67 L CA 0.930 55.353 54.840 -0.694 0.000 0.760 67 L CB -0.548 40.918 42.059 -0.988 0.000 0.910 67 L HN 0.298 nan 8.230 nan 0.000 0.437 68 Q N 0.280 119.808 119.800 -0.453 0.000 2.096 68 Q HA -0.266 4.074 4.340 0.000 0.000 0.204 68 Q C 2.173 178.188 176.000 0.025 0.000 0.982 68 Q CA 1.589 57.354 55.803 -0.063 0.000 0.850 68 Q CB -0.121 28.689 28.738 0.120 0.000 0.901 68 Q HN 0.445 nan 8.270 nan 0.000 0.422 69 K N -0.410 119.995 120.400 0.008 0.000 2.057 69 K HA -0.225 4.095 4.320 0.000 0.000 0.207 69 K C 2.069 178.732 176.600 0.104 0.000 1.049 69 K CA 1.539 57.873 56.287 0.077 0.000 0.931 69 K CB -0.188 32.353 32.500 0.067 0.000 0.714 69 K HN 0.159 nan 8.250 nan 0.000 0.440 70 H N -0.438 118.590 119.070 -0.071 0.000 2.293 70 H HA -0.156 4.400 4.556 0.000 0.000 0.300 70 H C 1.562 177.010 175.328 0.199 0.000 1.082 70 H CA 2.385 58.424 56.048 -0.014 0.000 1.308 70 H CB -0.251 29.384 29.762 -0.212 0.000 1.375 70 H HN 0.304 nan 8.280 nan 0.000 0.495 71 W N 0.718 121.998 121.300 -0.033 0.000 2.363 71 W HA -0.121 4.538 4.660 -0.000 0.000 0.296 71 W C 2.817 179.263 176.519 -0.121 0.000 1.212 71 W CA 1.635 58.890 57.345 -0.151 0.000 1.260 71 W CB -1.455 27.606 29.460 -0.665 0.000 1.131 71 W HN 0.471 nan 8.180 nan 0.000 0.530 72 S N -0.761 115.012 115.700 0.122 0.000 2.522 72 S HA -0.072 4.398 4.470 0.000 0.000 0.227 72 S C 1.462 176.231 174.600 0.281 0.000 0.986 72 S CA 1.440 59.836 58.200 0.327 0.000 0.929 72 S CB -0.553 62.873 63.200 0.377 0.000 0.769 72 S HN 0.250 nan 8.310 nan 0.000 0.529 73 T N -4.591 110.083 114.554 0.200 0.000 2.954 73 T HA 0.171 4.521 4.350 0.000 0.000 0.252 73 T C 1.317 176.070 174.700 0.089 0.000 0.983 73 T CA -0.288 61.895 62.100 0.138 0.000 0.941 73 T CB -0.749 68.204 68.868 0.142 0.000 1.141 73 T HN 0.520 nan 8.240 nan 0.000 0.500 74 W N 2.016 123.199 121.300 -0.195 0.000 2.355 74 W HA 0.196 4.856 4.660 0.000 0.000 0.309 74 W C -0.540 175.713 176.519 -0.443 0.000 1.206 74 W CA 0.448 57.597 57.345 -0.328 0.000 1.284 74 W CB 0.194 29.320 29.460 -0.555 0.000 1.145 74 W HN 0.074 nan 8.180 nan 0.000 0.502 75 I N 1.979 122.151 120.570 -0.663 0.000 2.466 75 I HA 0.191 4.361 4.170 0.000 0.000 0.289 75 I C 0.407 176.307 176.117 -0.362 0.000 1.026 75 I CA -0.260 60.547 61.300 -0.822 0.000 1.078 75 I CB 1.285 38.283 38.000 -1.670 0.000 1.249 75 I HN -0.179 nan 8.210 nan 0.000 0.429 76 T N 0.537 114.908 114.554 -0.305 0.000 2.742 76 T HA 0.383 4.733 4.350 0.000 0.000 0.282 76 T C 0.861 175.044 174.700 -0.862 0.000 1.025 76 T CA -0.568 61.264 62.100 -0.447 0.000 1.020 76 T CB 1.967 70.665 68.868 -0.284 0.000 1.317 76 T HN 0.588 nan 8.240 nan 0.000 0.538 77 E N -0.141 119.134 120.200 -1.542 0.000 2.118 77 E HA -0.228 4.122 4.350 0.000 0.000 0.195 77 E C 1.913 178.210 176.600 -0.506 0.000 0.992 77 E CA 1.232 56.812 56.400 -1.366 0.000 0.804 77 E CB -0.050 28.831 29.700 -1.365 0.000 0.741 77 E HN 0.490 nan 8.360 nan 0.000 0.458 78 Q N 0.647 120.231 119.800 -0.359 0.000 2.135 78 Q HA -0.184 4.156 4.340 0.000 0.000 0.204 78 Q C 1.729 177.645 176.000 -0.141 0.000 0.981 78 Q CA 1.236 56.925 55.803 -0.191 0.000 0.856 78 Q CB -0.218 28.437 28.738 -0.138 0.000 0.902 78 Q HN 0.479 nan 8.270 nan 0.000 0.425 79 D N -0.319 119.974 120.400 -0.178 0.000 2.117 79 D HA -0.114 4.526 4.640 0.000 0.000 0.197 79 D C 1.814 177.837 176.300 -0.462 0.000 0.987 79 D CA 0.772 54.638 54.000 -0.225 0.000 0.829 79 D CB -0.177 40.433 40.800 -0.317 0.000 0.961 79 D HN 0.202 nan 8.370 nan 0.000 0.460 80 F N 1.355 121.057 119.950 -0.414 0.000 2.134 80 F HA -0.145 4.382 4.527 0.000 0.000 0.299 80 F C 2.445 178.080 175.800 -0.275 0.000 1.097 80 F CA 0.930 58.719 58.000 -0.351 0.000 1.264 80 F CB -0.200 38.691 39.000 -0.182 0.000 1.001 80 F HN -0.182 nan 8.300 nan 0.000 0.479 81 K N 0.651 121.027 120.400 -0.041 0.000 2.057 81 K HA -0.194 4.126 4.320 0.000 0.000 0.207 81 K C 1.919 178.477 176.600 -0.070 0.000 1.049 81 K CA 1.584 57.841 56.287 -0.051 0.000 0.931 81 K CB -0.379 32.090 32.500 -0.052 0.000 0.714 81 K HN 0.319 nan 8.250 nan 0.000 0.440 82 Q N -0.234 119.517 119.800 -0.082 0.000 2.079 82 Q HA -0.089 4.251 4.340 0.000 0.000 0.200 82 Q C 2.197 178.137 176.000 -0.100 0.000 0.974 82 Q CA 1.706 57.510 55.803 0.001 0.000 0.840 82 Q CB -0.187 28.659 28.738 0.180 0.000 0.898 82 Q HN 0.318 nan 8.270 nan 0.000 0.430 83 I N 0.315 120.625 120.570 -0.433 0.000 2.118 83 I HA -0.339 3.831 4.170 0.000 0.000 0.241 83 I C 2.636 178.583 176.117 -0.284 0.000 1.070 83 I CA 1.188 62.132 61.300 -0.595 0.000 1.327 83 I CB -0.368 37.053 38.000 -0.965 0.000 1.034 83 I HN 0.182 nan 8.210 nan 0.000 0.405 84 S N 0.850 116.435 115.700 -0.192 0.000 2.359 84 S HA -0.210 4.260 4.470 0.000 0.000 0.224 84 S C 1.848 176.429 174.600 -0.032 0.000 1.035 84 S CA 1.878 60.025 58.200 -0.087 0.000 1.018 84 S CB -0.323 62.851 63.200 -0.042 0.000 0.876 84 S HN 0.401 nan 8.310 nan 0.000 0.448 85 N N 1.232 119.923 118.700 -0.014 0.000 2.289 85 N HA 0.032 4.772 4.740 0.000 0.000 0.184 85 N C 1.363 176.911 175.510 0.064 0.000 1.016 85 N CA 0.792 53.859 53.050 0.028 0.000 0.872 85 N CB -0.462 38.046 38.487 0.036 0.000 0.973 85 N HN 0.436 nan 8.380 nan 0.000 0.433 86 L N -0.835 120.434 121.223 0.077 0.000 2.599 86 L HA 0.148 4.488 4.340 0.000 0.000 0.230 86 L C 1.148 178.102 176.870 0.141 0.000 1.141 86 L CA 0.315 55.244 54.840 0.148 0.000 0.877 86 L CB -0.251 41.955 42.059 0.244 0.000 1.009 86 L HN 0.233 nan 8.230 nan 0.000 0.447 87 G N -0.035 108.812 108.800 0.079 0.000 2.141 87 G HA2 -0.236 3.724 3.960 0.000 0.000 0.231 87 G HA3 -0.236 3.724 3.960 0.000 0.000 0.231 87 G C 0.121 175.053 174.900 0.053 0.000 0.984 87 G CA -0.351 44.802 45.100 0.089 0.000 0.660 87 G HN 0.195 nan 8.290 nan 0.000 0.525 88 L N 0.324 121.527 121.223 -0.033 0.000 2.399 88 L HA 0.531 4.871 4.340 0.000 0.000 0.266 88 L C 1.135 177.928 176.870 -0.129 0.000 1.114 88 L CA -0.260 54.499 54.840 -0.136 0.000 0.804 88 L CB 1.006 42.886 42.059 -0.297 0.000 1.146 88 L HN 0.292 nan 8.230 nan 0.000 0.451 89 N N 0.435 119.050 118.700 -0.142 0.000 2.160 89 N HA 0.184 4.924 4.740 0.000 0.000 0.226 89 N C -0.640 174.798 175.510 -0.121 0.000 1.256 89 N CA -0.223 52.781 53.050 -0.077 0.000 0.890 89 N CB 0.599 39.112 38.487 0.044 0.000 1.116 89 N HN 0.418 nan 8.380 nan 0.000 0.517 90 F N 0.774 120.482 119.950 -0.403 0.000 2.665 90 F HA 0.640 5.167 4.527 0.000 0.000 0.308 90 F C -1.847 173.693 175.800 -0.434 0.000 1.112 90 F CA -1.029 56.689 58.000 -0.470 0.000 0.972 90 F CB 1.566 40.169 39.000 -0.661 0.000 1.295 90 F HN -0.041 nan 8.300 nan 0.000 0.440 91 V N 2.449 121.622 119.914 -1.235 0.000 2.841 91 V HA 0.695 4.815 4.120 0.000 0.000 0.310 91 V C -1.290 174.096 176.094 -1.180 0.000 1.090 91 V CA -0.972 60.761 62.300 -0.943 0.000 0.930 91 V CB 1.775 33.230 31.823 -0.614 0.000 1.014 91 V HN 1.051 nan 8.190 nan 0.000 0.425 92 R N 3.479 123.641 120.500 -0.563 0.000 2.393 92 R HA 0.753 5.093 4.340 0.000 0.000 0.310 92 R C -1.250 175.023 176.300 -0.044 0.000 0.968 92 R CA -0.740 55.253 56.100 -0.178 0.000 0.867 92 R CB 1.423 31.822 30.300 0.164 0.000 1.124 92 R HN 0.901 nan 8.270 nan 0.000 0.450 93 I N 7.128 127.720 120.570 0.036 0.000 2.405 93 I HA 0.328 4.498 4.170 0.000 0.000 0.280 93 I C -2.200 173.987 176.117 0.116 0.000 1.027 93 I CA -2.559 58.786 61.300 0.075 0.000 1.161 93 I CB 1.858 39.910 38.000 0.086 0.000 1.300 93 I HN 0.417 nan 8.210 nan 0.000 0.463 94 P HA 0.384 nan 4.420 nan 0.000 0.275 94 P C -0.700 176.650 177.300 0.084 0.000 1.227 94 P CA -0.134 62.984 63.100 0.031 0.000 0.781 94 P CB 1.357 32.842 31.700 -0.358 0.000 0.906 95 I N 0.984 121.595 120.570 0.068 0.000 2.752 95 I HA 0.595 4.765 4.170 0.000 0.000 0.295 95 I C -0.182 175.799 176.117 -0.226 0.000 1.219 95 I CA -0.766 60.498 61.300 -0.061 0.000 1.030 95 I CB 2.104 40.055 38.000 -0.081 0.000 1.259 95 I HN 0.418 nan 8.210 nan 0.000 0.423 96 G N 3.637 112.005 108.800 -0.720 0.000 2.504 96 G HA2 0.181 4.142 3.960 0.000 0.000 0.288 96 G HA3 0.181 4.142 3.960 0.000 0.000 0.288 96 G C 0.077 174.425 174.900 -0.920 0.000 1.182 96 G CA -0.126 44.188 45.100 -1.309 0.000 0.894 96 G HN 0.815 nan 8.290 nan 0.000 0.521 97 Y N -1.593 118.413 120.300 -0.490 0.000 2.274 97 Y HA -0.126 4.424 4.550 0.000 0.000 0.290 97 Y C 2.220 178.109 175.900 -0.019 0.000 1.145 97 Y CA 1.409 59.468 58.100 -0.068 0.000 1.203 97 Y CB -0.626 37.885 38.460 0.085 0.000 0.984 97 Y HN 0.673 nan 8.280 nan 0.000 0.533 98 W N 0.926 121.663 121.300 -0.938 0.000 2.468 98 W HA 0.138 4.798 4.660 -0.000 0.000 0.262 98 W C 2.040 178.334 176.519 -0.375 0.000 1.241 98 W CA 0.859 57.764 57.345 -0.732 0.000 1.232 98 W CB -0.905 27.900 29.460 -1.092 0.000 1.124 98 W HN 0.111 nan 8.180 nan 0.000 0.597 99 A N 0.126 122.543 122.820 -0.672 0.000 2.070 99 A HA -0.016 4.304 4.320 0.000 0.000 0.220 99 A C 1.495 178.611 177.584 -0.780 0.000 1.159 99 A CA 1.319 52.892 52.037 -0.774 0.000 0.656 99 A CB -0.898 17.383 19.000 -1.199 0.000 0.800 99 A HN 0.449 nan 8.150 nan 0.000 0.453 100 F N -1.982 117.878 119.950 -0.150 0.000 2.637 100 F HA 0.317 4.844 4.527 0.000 0.000 0.284 100 F C 0.951 176.759 175.800 0.013 0.000 1.105 100 F CA 0.223 58.181 58.000 -0.069 0.000 1.356 100 F CB 0.492 39.454 39.000 -0.063 0.000 1.096 100 F HN 0.187 nan 8.300 nan 0.000 0.616 101 Q N 0.906 120.863 119.800 0.262 0.000 2.320 101 Q HA 0.523 4.863 4.340 0.000 0.000 0.272 101 Q C -1.787 174.417 176.000 0.339 0.000 1.023 101 Q CA -0.463 55.496 55.803 0.260 0.000 0.855 101 Q CB 2.183 31.082 28.738 0.269 0.000 1.367 101 Q HN 0.115 nan 8.270 nan 0.000 0.406 102 L N 3.727 125.112 121.223 0.270 0.000 2.325 102 L HA 0.528 4.868 4.340 0.000 0.000 0.278 102 L C -0.247 176.806 176.870 0.305 0.000 1.023 102 L CA -0.851 54.182 54.840 0.323 0.000 0.811 102 L CB 1.258 43.447 42.059 0.217 0.000 1.249 102 L HN 0.549 nan 8.230 nan 0.000 0.431 103 L N 1.068 122.513 121.223 0.370 0.000 2.453 103 L HA 0.198 4.538 4.340 0.000 0.000 0.261 103 L C -0.088 176.882 176.870 0.166 0.000 1.179 103 L CA -0.780 54.203 54.840 0.239 0.000 0.813 103 L CB 0.424 42.628 42.059 0.242 0.000 1.110 103 L HN 0.516 nan 8.230 nan 0.000 0.466 104 D N 2.039 122.507 120.400 0.113 0.000 2.493 104 D HA -0.034 4.606 4.640 0.000 0.000 0.240 104 D C 0.533 176.877 176.300 0.074 0.000 1.142 104 D CA 0.603 54.650 54.000 0.078 0.000 0.872 104 D CB 0.225 41.059 40.800 0.057 0.000 1.173 104 D HN 0.495 nan 8.370 nan 0.000 0.467 105 N N 0.526 119.254 118.700 0.046 0.000 2.909 105 N HA -0.168 4.572 4.740 0.000 0.000 0.242 105 N C -0.671 174.835 175.510 -0.008 0.000 0.975 105 N CA 0.674 53.734 53.050 0.017 0.000 0.921 105 N CB -0.974 37.529 38.487 0.026 0.000 1.112 105 N HN 0.468 nan 8.380 nan 0.000 0.581 106 D N 0.534 120.950 120.400 0.028 0.000 2.372 106 D HA 0.149 4.789 4.640 0.000 0.000 0.243 106 D C -0.857 175.290 176.300 -0.256 0.000 1.121 106 D CA -0.959 53.007 54.000 -0.056 0.000 0.898 106 D CB 0.807 41.716 40.800 0.182 0.000 1.202 106 D HN 0.142 nan 8.370 nan 0.000 0.428 107 P HA -0.005 nan 4.420 nan 0.000 0.252 107 P C -0.063 176.975 177.300 -0.437 0.000 1.218 107 P CA 0.033 62.793 63.100 -0.567 0.000 0.807 107 P CB 0.317 31.504 31.700 -0.855 0.000 1.072 108 Y N 1.399 121.469 120.300 -0.383 0.000 2.652 108 Y HA 0.104 4.654 4.550 -0.000 0.000 0.344 108 Y C 1.573 177.427 175.900 -0.077 0.000 1.254 108 Y CA -0.266 57.647 58.100 -0.312 0.000 1.480 108 Y CB -0.090 38.072 38.460 -0.498 0.000 1.345 108 Y HN -0.189 nan 8.280 nan 0.000 0.617 109 V N -0.062 119.996 119.914 0.241 0.000 2.850 109 V HA 0.611 4.731 4.120 0.000 0.000 0.315 109 V C -0.518 175.788 176.094 0.354 0.000 1.064 109 V CA -1.231 61.218 62.300 0.248 0.000 0.979 109 V CB 1.725 33.679 31.823 0.219 0.000 1.039 109 V HN 0.788 nan 8.190 nan 0.000 0.452 110 Q N 0.721 120.673 119.800 0.253 0.000 2.286 110 Q HA 0.777 5.117 4.340 0.000 0.000 0.250 110 Q C 0.735 176.824 176.000 0.148 0.000 1.021 110 Q CA -0.347 55.535 55.803 0.132 0.000 0.930 110 Q CB 1.845 30.593 28.738 0.017 0.000 1.266 110 Q HN 1.416 nan 8.270 nan 0.000 0.491 111 G N -0.399 108.323 108.800 -0.131 0.000 2.318 111 G HA2 -0.200 3.760 3.960 0.000 0.000 0.172 111 G HA3 -0.200 3.760 3.960 0.000 0.000 0.172 111 G C 0.585 175.148 174.900 -0.562 0.000 1.002 111 G CA -0.010 45.016 45.100 -0.123 0.000 0.697 111 G HN 0.465 nan 8.290 nan 0.000 0.483 112 Q N 0.686 119.860 119.800 -1.044 0.000 2.124 112 Q HA 0.146 4.486 4.340 0.000 0.000 0.202 112 Q C 2.665 177.941 176.000 -1.207 0.000 0.977 112 Q CA 1.762 56.654 55.803 -1.517 0.000 0.850 112 Q CB -0.334 27.443 28.738 -1.602 0.000 0.901 112 Q HN 0.476 nan 8.270 nan 0.000 0.429 113 V N 1.155 120.536 119.914 -0.888 0.000 2.380 113 V HA -0.360 3.760 4.120 0.000 0.000 0.251 113 V C 2.406 178.202 176.094 -0.497 0.000 1.063 113 V CA 2.256 64.159 62.300 -0.661 0.000 1.055 113 V CB -0.731 30.801 31.823 -0.485 0.000 0.657 113 V HN 0.524 nan 8.190 nan 0.000 0.455 114 Q N -0.847 118.683 119.800 -0.451 0.000 2.096 114 Q HA -0.259 4.081 4.340 0.000 0.000 0.204 114 Q C 2.148 177.825 176.000 -0.538 0.000 0.982 114 Q CA 2.348 57.887 55.803 -0.441 0.000 0.850 114 Q CB -0.275 28.185 28.738 -0.463 0.000 0.901 114 Q HN 0.728 nan 8.270 nan 0.000 0.422 115 Y N 0.009 120.049 120.300 -0.434 0.000 2.337 115 Y HA -0.125 4.425 4.550 0.000 0.000 0.293 115 Y C 2.080 177.737 175.900 -0.404 0.000 1.123 115 Y CA 0.723 58.637 58.100 -0.310 0.000 1.201 115 Y CB -0.173 38.192 38.460 -0.158 0.000 1.011 115 Y HN 0.211 nan 8.280 nan 0.000 0.545 116 L N 0.801 121.712 121.223 -0.519 0.000 2.012 116 L HA -0.233 4.107 4.340 0.000 0.000 0.210 116 L C 1.911 178.536 176.870 -0.408 0.000 1.073 116 L CA 1.971 56.533 54.840 -0.463 0.000 0.748 116 L CB -0.672 40.982 42.059 -0.675 0.000 0.891 116 L HN 0.211 nan 8.230 nan 0.000 0.431 117 E N -0.596 119.375 120.200 -0.381 0.000 2.153 117 E HA -0.230 4.120 4.350 0.000 0.000 0.194 117 E C 2.138 178.516 176.600 -0.370 0.000 0.988 117 E CA 1.196 57.422 56.400 -0.290 0.000 0.811 117 E CB -0.114 29.510 29.700 -0.127 0.000 0.746 117 E HN 0.537 nan 8.360 nan 0.000 0.466 118 K N 0.619 120.712 120.400 -0.513 0.000 2.057 118 K HA -0.108 4.212 4.320 0.000 0.000 0.207 118 K C 2.209 178.002 176.600 -1.345 0.000 1.049 118 K CA 1.100 56.857 56.287 -0.884 0.000 0.931 118 K CB -0.122 31.784 32.500 -0.992 0.000 0.714 118 K HN 0.040 nan 8.250 nan 0.000 0.440 119 A N 1.316 123.612 122.820 -0.873 0.000 1.933 119 A HA -0.117 4.203 4.320 0.000 0.000 0.218 119 A C 2.073 179.363 177.584 -0.491 0.000 1.175 119 A CA 1.176 52.882 52.037 -0.551 0.000 0.628 119 A CB -0.564 18.562 19.000 0.211 0.000 0.814 119 A HN 0.157 nan 8.150 nan 0.000 0.444 120 L N -0.869 120.126 121.223 -0.380 0.000 2.093 120 L HA -0.107 4.233 4.340 0.000 0.000 0.208 120 L C 2.784 179.556 176.870 -0.162 0.000 1.085 120 L CA 1.065 55.755 54.840 -0.250 0.000 0.755 120 L CB -0.761 41.086 42.059 -0.353 0.000 0.904 120 L HN 0.485 nan 8.230 nan 0.000 0.435 121 G N -0.792 107.865 108.800 -0.238 0.000 2.408 121 G HA2 -0.216 3.744 3.960 0.000 0.000 0.217 121 G HA3 -0.216 3.744 3.960 0.000 0.000 0.217 121 G C 1.160 175.985 174.900 -0.124 0.000 1.150 121 G CA 0.082 45.094 45.100 -0.147 0.000 0.776 121 G HN 0.264 nan 8.290 nan 0.000 0.542 122 W N 1.137 122.223 121.300 -0.356 0.000 2.388 122 W HA 0.173 4.833 4.660 0.000 0.000 0.294 122 W C 2.818 179.020 176.519 -0.528 0.000 1.212 122 W CA 0.508 57.533 57.345 -0.533 0.000 1.271 122 W CB -1.185 27.718 29.460 -0.929 0.000 1.126 122 W HN 0.320 nan 8.180 nan 0.000 0.535 123 A N 0.693 123.299 122.820 -0.358 0.000 1.877 123 A HA -0.220 4.101 4.320 0.000 0.000 0.216 123 A C 2.208 179.799 177.584 0.012 0.000 1.186 123 A CA 2.153 54.162 52.037 -0.047 0.000 0.620 123 A CB -1.007 17.996 19.000 0.005 0.000 0.822 123 A HN 0.250 nan 8.150 nan 0.000 0.443 124 R N -0.154 120.345 120.500 -0.001 0.000 2.083 124 R HA -0.233 4.107 4.340 0.000 0.000 0.237 124 R C 2.213 178.533 176.300 0.034 0.000 1.137 124 R CA 2.176 58.295 56.100 0.031 0.000 0.951 124 R CB -0.248 30.075 30.300 0.039 0.000 0.851 124 R HN 0.416 nan 8.270 nan 0.000 0.434 125 K N 0.549 120.969 120.400 0.034 0.000 2.097 125 K HA -0.084 4.236 4.320 0.000 0.000 0.206 125 K C 0.929 177.553 176.600 0.039 0.000 1.049 125 K CA 1.815 58.127 56.287 0.041 0.000 0.933 125 K CB 0.064 32.601 32.500 0.061 0.000 0.717 125 K HN 0.263 nan 8.250 nan 0.000 0.442 126 N N 1.061 119.790 118.700 0.049 0.000 2.251 126 N HA 0.029 4.769 4.740 0.000 0.000 0.217 126 N C -0.808 174.729 175.510 0.045 0.000 1.124 126 N CA 0.124 53.204 53.050 0.049 0.000 0.843 126 N CB 0.353 38.887 38.487 0.077 0.000 1.024 126 N HN 0.198 nan 8.380 nan 0.000 0.501 127 N N 0.871 119.599 118.700 0.046 0.000 2.740 127 N HA -0.185 4.555 4.740 0.000 0.000 0.248 127 N C -0.697 174.841 175.510 0.046 0.000 1.062 127 N CA 0.766 53.846 53.050 0.050 0.000 0.704 127 N CB -1.466 37.050 38.487 0.048 0.000 0.968 127 N HN 0.445 nan 8.380 nan 0.000 0.547 128 I N 0.564 121.159 120.570 0.041 0.000 2.412 128 I HA 0.323 4.493 4.170 0.000 0.000 0.296 128 I C 0.745 176.845 176.117 -0.028 0.000 0.987 128 I CA -0.711 60.587 61.300 -0.004 0.000 1.180 128 I CB 1.342 39.357 38.000 0.025 0.000 1.340 128 I HN -0.181 nan 8.210 nan 0.000 0.455 129 R N 4.314 124.756 120.500 -0.097 0.000 2.596 129 R HA 0.783 5.123 4.340 0.000 0.000 0.267 129 R C -0.927 175.196 176.300 -0.296 0.000 1.026 129 R CA -0.852 55.189 56.100 -0.099 0.000 1.087 129 R CB 1.780 32.007 30.300 -0.123 0.000 1.132 129 R HN 0.315 nan 8.270 nan 0.000 0.531 130 V N 0.738 120.539 119.914 -0.189 0.000 2.925 130 V HA 0.413 4.533 4.120 0.000 0.000 0.311 130 V C -1.218 174.915 176.094 0.065 0.000 1.104 130 V CA -0.927 61.166 62.300 -0.346 0.000 0.954 130 V CB 2.661 34.390 31.823 -0.156 0.000 1.022 130 V HN 0.568 nan 8.190 nan 0.000 0.427 131 W N 3.232 124.398 121.300 -0.223 0.000 2.529 131 W HA 0.698 5.358 4.660 0.000 0.000 0.321 131 W C -0.379 176.117 176.519 -0.038 0.000 1.047 131 W CA -1.474 55.892 57.345 0.036 0.000 1.216 131 W CB 1.325 30.923 29.460 0.231 0.000 1.357 131 W HN 0.313 nan 8.180 nan 0.000 0.489 132 I N 3.260 123.939 120.570 0.180 0.000 2.331 132 I HA 0.082 4.252 4.170 0.000 0.000 0.292 132 I C -0.189 175.995 176.117 0.111 0.000 0.998 132 I CA -0.259 61.081 61.300 0.066 0.000 1.267 132 I CB 1.149 39.115 38.000 -0.056 0.000 1.386 132 I HN 0.223 nan 8.210 nan 0.000 0.476 133 D N 6.968 127.456 120.400 0.147 0.000 2.408 133 D HA 0.252 4.892 4.640 0.000 0.000 0.243 133 D C -0.978 175.418 176.300 0.161 0.000 1.075 133 D CA -0.620 53.490 54.000 0.184 0.000 0.832 133 D CB 1.548 42.542 40.800 0.324 0.000 1.162 133 D HN 0.241 nan 8.370 nan 0.000 0.515 134 L N 4.839 126.126 121.223 0.107 0.000 2.433 134 L HA 0.241 4.581 4.340 0.000 0.000 0.284 134 L C 0.405 177.354 176.870 0.131 0.000 1.120 134 L CA 0.356 55.248 54.840 0.087 0.000 0.879 134 L CB 0.192 42.277 42.059 0.043 0.000 1.232 134 L HN 0.628 nan 8.230 nan 0.000 0.454 135 H N 2.658 121.745 119.070 0.028 0.000 2.525 135 H HA 0.407 4.963 4.556 0.000 0.000 0.275 135 H C 0.545 175.913 175.328 0.066 0.000 0.984 135 H CA 0.594 56.682 56.048 0.066 0.000 1.264 135 H CB 0.606 30.439 29.762 0.117 0.000 1.432 135 H HN 0.623 nan 8.280 nan 0.000 0.549 136 G N -0.567 108.308 108.800 0.125 0.000 2.707 136 G HA2 0.621 4.581 3.960 0.000 0.000 0.299 136 G HA3 0.621 4.581 3.960 0.000 0.000 0.299 136 G C -1.345 173.725 174.900 0.284 0.000 1.442 136 G CA -0.047 45.185 45.100 0.220 0.000 1.009 136 G HN 0.376 nan 8.290 nan 0.000 0.515 137 A N 3.645 126.567 122.820 0.169 0.000 2.337 137 A HA 0.972 5.292 4.320 0.000 0.000 0.331 137 A C -2.534 175.072 177.584 0.036 0.000 1.137 137 A CA -1.765 50.313 52.037 0.069 0.000 0.807 137 A CB 1.400 20.275 19.000 -0.208 0.000 1.250 137 A HN 0.489 nan 8.150 nan 0.000 0.468 138 P HA 0.155 nan 4.420 nan 0.000 0.262 138 P C 1.004 178.290 177.300 -0.022 0.000 1.182 138 P CA 1.949 64.796 63.100 -0.423 0.000 0.761 138 P CB 0.559 31.904 31.700 -0.592 0.000 0.795 139 G N 1.881 110.715 108.800 0.056 0.000 2.225 139 G HA2 -0.272 3.688 3.960 0.000 0.000 0.254 139 G HA3 -0.272 3.688 3.960 0.000 0.000 0.254 139 G C 0.185 175.103 174.900 0.031 0.000 0.988 139 G CA 0.360 45.483 45.100 0.039 0.000 0.625 139 G HN 0.969 nan 8.290 nan 0.000 0.527 140 S N -0.906 114.829 115.700 0.058 0.000 2.966 140 S HA -0.061 4.409 4.470 0.000 0.000 0.857 140 S C 1.012 175.586 174.600 -0.043 0.000 0.947 140 S CA 1.532 59.723 58.200 -0.016 0.000 1.385 140 S CB -0.489 62.638 63.200 -0.122 0.000 0.990 140 S HN 1.857 nan 8.310 nan 0.000 0.243 141 Q N 2.521 122.227 119.800 -0.157 0.000 2.319 141 Q HA 0.124 4.464 4.340 0.000 0.000 0.202 141 Q C 0.607 176.496 176.000 -0.185 0.000 0.896 141 Q CA 1.143 56.820 55.803 -0.211 0.000 0.942 141 Q CB -0.159 28.231 28.738 -0.580 0.000 1.083 141 Q HN 0.927 nan 8.270 nan 0.000 0.510 142 N N -1.546 116.969 118.700 -0.308 0.000 1.986 142 N HA 0.144 4.884 4.740 0.000 0.000 0.227 142 N C 0.895 175.996 175.510 -0.682 0.000 1.387 142 N CA 0.399 53.126 53.050 -0.539 0.000 0.810 142 N CB 0.054 37.913 38.487 -1.047 0.000 1.140 142 N HN 0.169 nan 8.380 nan 0.000 0.504 143 G N -0.260 108.141 108.800 -0.665 0.000 2.166 143 G HA2 -0.285 3.675 3.960 0.000 0.000 0.260 143 G HA3 -0.285 3.675 3.960 0.000 0.000 0.260 143 G C -0.498 174.279 174.900 -0.204 0.000 0.986 143 G CA 0.577 45.228 45.100 -0.748 0.000 0.683 143 G HN 0.268 nan 8.290 nan 0.000 0.527 144 F N 0.847 120.715 119.950 -0.136 0.000 2.378 144 F HA 0.444 4.971 4.527 0.000 0.000 0.325 144 F C 1.589 177.352 175.800 -0.062 0.000 1.097 144 F CA -1.448 56.493 58.000 -0.099 0.000 1.079 144 F CB 0.791 39.732 39.000 -0.098 0.000 1.240 144 F HN 0.107 nan 8.300 nan 0.000 0.519 145 D N -0.451 120.034 120.400 0.141 0.000 2.269 145 D HA -0.180 4.460 4.640 0.000 0.000 0.208 145 D C 1.118 177.515 176.300 0.162 0.000 0.963 145 D CA 0.998 55.054 54.000 0.092 0.000 0.864 145 D CB -0.808 39.988 40.800 -0.005 0.000 0.936 145 D HN 0.465 nan 8.370 nan 0.000 0.505 146 N N 0.921 119.736 118.700 0.192 0.000 2.550 146 N HA -0.136 4.604 4.740 0.000 0.000 0.186 146 N C 1.002 176.712 175.510 0.332 0.000 1.110 146 N CA 1.102 54.319 53.050 0.278 0.000 0.912 146 N CB -0.536 38.092 38.487 0.235 0.000 0.968 146 N HN 0.296 nan 8.380 nan 0.000 0.448 147 S N -2.709 113.142 115.700 0.251 0.000 2.575 147 S HA 0.410 4.880 4.470 0.000 0.000 0.215 147 S C 1.451 176.315 174.600 0.441 0.000 0.966 147 S CA 0.236 58.589 58.200 0.254 0.000 0.911 147 S CB -0.157 63.101 63.200 0.095 0.000 0.780 147 S HN 0.565 nan 8.310 nan 0.000 0.514 148 G N 0.417 109.463 108.800 0.411 0.000 2.279 148 G HA2 -0.190 3.770 3.960 0.000 0.000 0.223 148 G HA3 -0.190 3.770 3.960 0.000 0.000 0.223 148 G C -0.311 174.755 174.900 0.278 0.000 1.015 148 G CA 0.041 45.365 45.100 0.374 0.000 0.621 148 G HN 0.795 nan 8.290 nan 0.000 0.506 149 L N 1.376 122.719 121.223 0.201 0.000 2.457 149 L HA 0.739 5.079 4.340 0.000 0.000 0.266 149 L C 0.185 177.047 176.870 -0.012 0.000 0.979 149 L CA -0.809 54.074 54.840 0.071 0.000 0.857 149 L CB 1.419 43.472 42.059 -0.009 0.000 1.213 149 L HN 0.325 nan 8.230 nan 0.000 0.418 150 R N 3.208 123.707 120.500 -0.002 0.000 2.539 150 R HA 0.276 4.616 4.340 0.000 0.000 0.275 150 R C -0.161 176.060 176.300 -0.130 0.000 1.077 150 R CA 0.255 56.323 56.100 -0.054 0.000 1.097 150 R CB 0.520 30.800 30.300 -0.033 0.000 1.018 150 R HN 0.798 nan 8.270 nan 0.000 0.483 151 D N 0.215 120.496 120.400 -0.199 0.000 3.059 151 D HA -0.156 4.484 4.640 0.000 0.000 0.220 151 D C -1.054 175.049 176.300 -0.328 0.000 1.169 151 D CA 1.255 55.137 54.000 -0.198 0.000 0.902 151 D CB -0.923 39.860 40.800 -0.028 0.000 1.116 151 D HN 0.363 nan 8.370 nan 0.000 0.417 152 S N -0.792 114.592 115.700 -0.526 0.000 2.503 152 S HA 0.598 5.068 4.470 0.000 0.000 0.301 152 S C -0.409 173.817 174.600 -0.624 0.000 1.087 152 S CA -0.564 57.411 58.200 -0.374 0.000 1.042 152 S CB 1.356 64.438 63.200 -0.196 0.000 1.043 152 S HN 0.131 nan 8.310 nan 0.000 0.489 153 Y N 1.396 121.676 120.300 -0.033 0.000 2.501 153 Y HA 0.398 4.948 4.550 0.000 0.000 0.331 153 Y C 0.640 176.533 175.900 -0.011 0.000 0.950 153 Y CA -0.685 57.395 58.100 -0.033 0.000 1.120 153 Y CB 0.057 38.489 38.460 -0.047 0.000 1.154 153 Y HN 0.540 nan 8.280 nan 0.000 0.630 154 N N 0.247 118.992 118.700 0.076 0.000 2.234 154 N HA -0.007 4.733 4.740 0.000 0.000 0.227 154 N C 1.332 176.866 175.510 0.040 0.000 1.151 154 N CA 0.077 53.154 53.050 0.046 0.000 0.865 154 N CB 0.072 38.566 38.487 0.012 0.000 1.066 154 N HN 0.480 nan 8.380 nan 0.000 0.515 155 F N 2.049 121.950 119.950 -0.083 0.000 2.202 155 F HA -0.103 4.424 4.527 0.000 0.000 0.301 155 F C 1.579 177.292 175.800 -0.145 0.000 1.082 155 F CA 1.620 59.538 58.000 -0.136 0.000 1.313 155 F CB 0.167 39.064 39.000 -0.171 0.000 1.024 155 F HN 0.018 nan 8.300 nan 0.000 0.495 156 Q N 0.408 119.995 119.800 -0.356 0.000 2.280 156 Q HA 0.084 4.424 4.340 0.000 0.000 0.202 156 Q C -0.437 175.415 176.000 -0.248 0.000 0.903 156 Q CA -0.245 55.288 55.803 -0.448 0.000 0.948 156 Q CB -0.097 28.467 28.738 -0.291 0.000 1.058 156 Q HN 0.326 nan 8.270 nan 0.000 0.493 157 N N -0.135 118.461 118.700 -0.173 0.000 2.430 157 N HA 0.366 5.106 4.740 0.000 0.000 0.298 157 N C 0.530 175.979 175.510 -0.102 0.000 1.130 157 N CA 0.644 53.630 53.050 -0.106 0.000 0.894 157 N CB 1.497 39.951 38.487 -0.056 0.000 1.209 157 N HN 0.205 nan 8.380 nan 0.000 0.503 158 G N 1.664 110.420 108.800 -0.074 0.000 2.596 158 G HA2 -0.326 3.634 3.960 0.000 0.000 0.295 158 G HA3 -0.326 3.634 3.960 0.000 0.000 0.295 158 G C 0.082 174.937 174.900 -0.075 0.000 1.240 158 G CA 0.869 45.933 45.100 -0.059 0.000 0.985 158 G HN 0.763 nan 8.290 nan 0.000 0.555 159 D N 0.935 121.298 120.400 -0.061 0.000 2.388 159 D HA 0.128 4.768 4.640 0.000 0.000 0.221 159 D C 1.391 177.642 176.300 -0.080 0.000 1.133 159 D CA 0.294 54.257 54.000 -0.061 0.000 0.831 159 D CB -0.369 40.413 40.800 -0.030 0.000 0.962 159 D HN 0.290 nan 8.370 nan 0.000 0.502 160 N N 0.662 119.294 118.700 -0.114 0.000 2.166 160 N HA -0.115 4.625 4.740 0.000 0.000 0.186 160 N C 1.418 176.832 175.510 -0.160 0.000 1.019 160 N CA 1.354 54.331 53.050 -0.122 0.000 0.856 160 N CB -0.357 38.067 38.487 -0.105 0.000 0.993 160 N HN 0.233 nan 8.380 nan 0.000 0.426 161 T N 1.765 116.127 114.554 -0.321 0.000 2.777 161 T HA -0.067 4.283 4.350 0.000 0.000 0.266 161 T C 1.836 176.514 174.700 -0.037 0.000 1.040 161 T CA 0.914 62.792 62.100 -0.370 0.000 1.141 161 T CB -0.022 68.535 68.868 -0.518 0.000 0.868 161 T HN 0.222 nan 8.240 nan 0.000 0.444 162 Q N 0.605 120.383 119.800 -0.036 0.000 2.079 162 Q HA -0.018 4.322 4.340 0.000 0.000 0.200 162 Q C 2.655 178.675 176.000 0.034 0.000 0.974 162 Q CA 0.916 56.733 55.803 0.023 0.000 0.840 162 Q CB -0.835 27.904 28.738 0.001 0.000 0.898 162 Q HN 0.402 nan 8.270 nan 0.000 0.430 163 V N 1.051 120.968 119.914 0.005 0.000 2.343 163 V HA -0.239 3.881 4.120 0.000 0.000 0.247 163 V C 2.275 178.387 176.094 0.031 0.000 1.051 163 V CA 2.143 64.447 62.300 0.007 0.000 1.036 163 V CB -1.020 30.784 31.823 -0.032 0.000 0.654 163 V HN 0.380 nan 8.190 nan 0.000 0.451 164 T N 0.386 114.984 114.554 0.074 0.000 2.746 164 T HA -0.129 4.221 4.350 0.000 0.000 0.267 164 T C 1.894 176.704 174.700 0.184 0.000 1.039 164 T CA 1.456 63.654 62.100 0.163 0.000 1.142 164 T CB -0.297 68.771 68.868 0.334 0.000 0.866 164 T HN 0.305 nan 8.240 nan 0.000 0.444 165 L N 1.092 122.452 121.223 0.228 0.000 2.083 165 L HA -0.102 4.239 4.340 0.000 0.000 0.209 165 L C 2.615 179.472 176.870 -0.021 0.000 1.083 165 L CA 1.102 56.018 54.840 0.127 0.000 0.752 165 L CB -0.528 41.624 42.059 0.155 0.000 0.899 165 L HN 0.263 nan 8.230 nan 0.000 0.433 166 N N -0.258 118.440 118.700 -0.004 0.000 2.142 166 N HA -0.151 4.589 4.740 0.000 0.000 0.186 166 N C 1.685 177.134 175.510 -0.102 0.000 1.023 166 N CA 1.122 54.148 53.050 -0.040 0.000 0.852 166 N CB -0.006 38.480 38.487 -0.002 0.000 0.998 166 N HN 0.013 nan 8.380 nan 0.000 0.424 167 V N 0.749 120.613 119.914 -0.083 0.000 2.358 167 V HA -0.166 3.954 4.120 0.000 0.000 0.246 167 V C 2.292 178.149 176.094 -0.397 0.000 1.047 167 V CA 1.229 63.431 62.300 -0.163 0.000 1.035 167 V CB -0.546 31.259 31.823 -0.029 0.000 0.658 167 V HN 0.345 nan 8.190 nan 0.000 0.452 168 L N 0.144 121.125 121.223 -0.404 0.000 2.083 168 L HA -0.173 4.167 4.340 0.000 0.000 0.209 168 L C 2.472 178.612 176.870 -1.217 0.000 1.083 168 L CA 1.352 55.693 54.840 -0.832 0.000 0.752 168 L CB -0.684 40.928 42.059 -0.745 0.000 0.899 168 L HN 0.385 nan 8.230 nan 0.000 0.433 169 N N -0.633 117.669 118.700 -0.663 0.000 2.166 169 N HA -0.144 4.596 4.740 0.000 0.000 0.186 169 N C 1.807 177.138 175.510 -0.298 0.000 1.019 169 N CA 1.782 54.604 53.050 -0.380 0.000 0.856 169 N CB -0.301 38.106 38.487 -0.133 0.000 0.993 169 N HN 0.293 nan 8.380 nan 0.000 0.426 170 T N 1.544 115.903 114.554 -0.326 0.000 2.777 170 T HA 0.028 4.378 4.350 0.000 0.000 0.266 170 T C 2.124 176.602 174.700 -0.370 0.000 1.040 170 T CA 0.598 62.529 62.100 -0.281 0.000 1.141 170 T CB -0.092 68.633 68.868 -0.238 0.000 0.868 170 T HN 0.170 nan 8.240 nan 0.000 0.444 171 I N 0.405 120.646 120.570 -0.549 0.000 2.286 171 I HA -0.139 4.032 4.170 0.000 0.000 0.248 171 I C 1.987 178.049 176.117 -0.091 0.000 1.115 171 I CA 1.148 62.226 61.300 -0.370 0.000 1.392 171 I CB -0.338 37.396 38.000 -0.444 0.000 1.065 171 I HN 0.148 nan 8.210 nan 0.000 0.418 172 F N 1.327 121.185 119.950 -0.154 0.000 2.102 172 F HA -0.174 4.353 4.527 0.000 0.000 0.298 172 F C 2.429 178.156 175.800 -0.121 0.000 1.105 172 F CA 1.185 59.114 58.000 -0.119 0.000 1.239 172 F CB -1.146 37.777 39.000 -0.128 0.000 0.991 172 F HN -0.021 nan 8.300 nan 0.000 0.474 173 K N 0.184 120.603 120.400 0.032 0.000 2.148 173 K HA -0.118 4.202 4.320 0.000 0.000 0.204 173 K C 1.976 178.507 176.600 -0.115 0.000 1.050 173 K CA 1.087 57.353 56.287 -0.035 0.000 0.942 173 K CB -0.116 32.350 32.500 -0.057 0.000 0.724 173 K HN 0.248 nan 8.250 nan 0.000 0.446 174 K N -0.392 119.843 120.400 -0.274 0.000 2.137 174 K HA -0.042 4.278 4.320 0.000 0.000 0.202 174 K C 1.141 177.454 176.600 -0.478 0.000 1.052 174 K CA 1.071 57.047 56.287 -0.518 0.000 0.961 174 K CB 0.208 32.073 32.500 -1.059 0.000 0.741 174 K HN 0.152 nan 8.250 nan 0.000 0.452 175 Y N -1.204 119.139 120.300 0.073 0.000 2.500 175 Y HA 0.257 4.807 4.550 0.000 0.000 0.246 175 Y C 1.675 177.641 175.900 0.110 0.000 1.146 175 Y CA -0.367 57.781 58.100 0.081 0.000 1.230 175 Y CB 0.733 39.147 38.460 -0.077 0.000 1.214 175 Y HN 0.000 nan 8.280 nan 0.000 0.526 176 G N -0.293 108.615 108.800 0.179 0.000 3.233 176 G HA2 0.374 4.334 3.960 0.000 0.000 0.234 176 G HA3 0.374 4.334 3.960 0.000 0.000 0.234 176 G C 0.733 175.672 174.900 0.065 0.000 1.137 176 G CA 0.365 45.530 45.100 0.107 0.000 0.763 176 G HN 0.383 nan 8.290 nan 0.000 0.549 177 G N 0.473 109.324 108.800 0.085 0.000 2.702 177 G HA2 0.338 4.298 3.960 0.000 0.000 0.254 177 G HA3 0.338 4.298 3.960 0.000 0.000 0.254 177 G C 0.916 175.847 174.900 0.052 0.000 1.380 177 G CA 0.035 45.162 45.100 0.044 0.000 1.042 177 G HN 0.233 nan 8.290 nan 0.000 0.557 178 N N -0.617 118.091 118.700 0.013 0.000 2.309 178 N HA -0.081 4.659 4.740 0.000 0.000 0.182 178 N C 1.459 176.944 175.510 -0.042 0.000 1.018 178 N CA 1.714 54.763 53.050 -0.001 0.000 0.876 178 N CB -0.080 38.398 38.487 -0.014 0.000 0.972 178 N HN 0.507 nan 8.380 nan 0.000 0.434 179 E N -0.511 119.629 120.200 -0.100 0.000 2.118 179 E HA -0.164 4.186 4.350 0.000 0.000 0.195 179 E C 0.368 176.701 176.600 -0.444 0.000 0.992 179 E CA 1.245 57.460 56.400 -0.309 0.000 0.804 179 E CB -0.234 29.209 29.700 -0.427 0.000 0.741 179 E HN 0.618 nan 8.360 nan 0.000 0.458 180 Y N -0.553 119.777 120.300 0.049 0.000 2.660 180 Y HA 0.198 4.748 4.550 -0.000 0.000 0.254 180 Y C 1.532 177.471 175.900 0.065 0.000 1.176 180 Y CA -0.080 58.057 58.100 0.062 0.000 1.195 180 Y CB 0.215 38.740 38.460 0.108 0.000 1.190 180 Y HN 0.027 nan 8.280 nan 0.000 0.535 181 S N -0.761 115.025 115.700 0.144 0.000 2.469 181 S HA -0.183 4.288 4.470 0.000 0.000 0.238 181 S C 1.355 176.030 174.600 0.125 0.000 0.998 181 S CA 1.523 59.799 58.200 0.127 0.000 0.957 181 S CB -0.226 63.026 63.200 0.087 0.000 0.764 181 S HN 0.572 nan 8.310 nan 0.000 0.514 182 D N 0.637 121.103 120.400 0.110 0.000 2.340 182 D HA 0.089 4.729 4.640 0.000 0.000 0.220 182 D C 1.416 177.789 176.300 0.121 0.000 1.039 182 D CA 0.177 54.239 54.000 0.103 0.000 0.866 182 D CB 0.078 40.920 40.800 0.070 0.000 0.913 182 D HN 0.490 nan 8.370 nan 0.000 0.523 183 V N -0.205 119.797 119.914 0.147 0.000 3.058 183 V HA 0.088 4.208 4.120 0.000 0.000 0.233 183 V C 0.868 177.032 176.094 0.116 0.000 1.255 183 V CA -0.047 62.328 62.300 0.125 0.000 1.267 183 V CB 1.017 32.929 31.823 0.148 0.000 1.049 183 V HN -0.049 nan 8.190 nan 0.000 0.486 184 V N 3.855 123.861 119.914 0.153 0.000 2.405 184 V HA 0.216 4.336 4.120 0.000 0.000 0.264 184 V C 0.727 176.940 176.094 0.199 0.000 1.048 184 V CA 0.364 62.754 62.300 0.151 0.000 0.966 184 V CB 0.807 32.718 31.823 0.147 0.000 1.015 184 V HN 0.554 nan 8.190 nan 0.000 0.477 185 I N 2.081 122.817 120.570 0.276 0.000 3.927 185 I HA 0.761 4.931 4.170 0.000 0.000 0.332 185 I C 0.586 176.965 176.117 0.438 0.000 1.485 185 I CA -0.121 61.384 61.300 0.341 0.000 1.131 185 I CB 0.552 38.711 38.000 0.265 0.000 1.092 185 I HN 0.585 nan 8.210 nan 0.000 0.410 186 G N 1.583 110.563 108.800 0.299 0.000 2.503 186 G HA2 0.474 4.435 3.960 0.000 0.000 0.305 186 G HA3 0.474 4.435 3.960 0.000 0.000 0.305 186 G C -1.568 173.264 174.900 -0.114 0.000 1.575 186 G CA -0.627 44.430 45.100 -0.073 0.000 0.890 186 G HN 0.128 nan 8.290 nan 0.000 0.612 187 I N 1.300 121.762 120.570 -0.180 0.000 2.382 187 I HA 0.318 4.488 4.170 0.000 0.000 0.286 187 I C 0.143 176.144 176.117 -0.194 0.000 1.002 187 I CA -0.590 60.660 61.300 -0.084 0.000 1.135 187 I CB 2.042 40.078 38.000 0.061 0.000 1.288 187 I HN 0.571 nan 8.210 nan 0.000 0.448 188 E N 6.145 126.239 120.200 -0.177 0.000 2.152 188 E HA 0.228 4.578 4.350 0.000 0.000 0.285 188 E C 0.619 177.172 176.600 -0.079 0.000 1.043 188 E CA -0.351 55.921 56.400 -0.214 0.000 0.839 188 E CB 0.978 30.596 29.700 -0.136 0.000 1.069 188 E HN 0.638 nan 8.360 nan 0.000 0.399 189 L N 4.029 125.188 121.223 -0.107 0.000 2.141 189 L HA -0.007 4.333 4.340 0.000 0.000 0.209 189 L C 0.479 177.449 176.870 0.167 0.000 1.094 189 L CA 0.616 55.472 54.840 0.026 0.000 0.763 189 L CB -0.167 41.874 42.059 -0.030 0.000 0.908 189 L HN 0.485 nan 8.230 nan 0.000 0.437 190 L N -0.495 120.804 121.223 0.127 0.000 2.751 190 L HA 0.319 4.659 4.340 0.000 0.000 0.261 190 L C -0.796 176.080 176.870 0.009 0.000 0.927 190 L CA -0.419 54.486 54.840 0.109 0.000 0.968 190 L CB 1.249 43.439 42.059 0.219 0.000 1.432 190 L HN -0.114 nan 8.230 nan 0.000 0.439 191 N N 3.456 122.115 118.700 -0.068 0.000 2.497 191 N HA 0.219 4.959 4.740 0.000 0.000 0.268 191 N C -0.404 174.909 175.510 -0.329 0.000 1.171 191 N CA 0.614 53.551 53.050 -0.189 0.000 0.948 191 N CB 0.509 38.818 38.487 -0.296 0.000 1.069 191 N HN 0.649 nan 8.380 nan 0.000 0.460 192 E N 0.277 120.072 120.200 -0.675 0.000 2.183 192 E HA -0.194 4.156 4.350 0.000 0.000 0.196 192 E C -2.139 174.415 176.600 -0.077 0.000 1.364 192 E CA 0.009 56.069 56.400 -0.568 0.000 0.700 192 E CB -1.172 28.428 29.700 -0.168 0.000 1.106 192 E HN 0.584 nan 8.360 nan 0.000 0.347 193 P HA -0.039 nan 4.420 nan 0.000 0.267 193 P C -0.106 177.306 177.300 0.186 0.000 1.205 193 P CA -0.200 62.899 63.100 -0.002 0.000 0.765 193 P CB 0.593 32.303 31.700 0.016 0.000 0.828 194 L N 4.618 125.911 121.223 0.116 0.000 2.404 194 L HA 0.264 4.604 4.340 0.000 0.000 0.277 194 L C 1.699 178.658 176.870 0.149 0.000 1.184 194 L CA 0.355 55.299 54.840 0.174 0.000 1.013 194 L CB -0.784 41.244 42.059 -0.052 0.000 1.318 194 L HN 0.559 nan 8.230 nan 0.000 0.435 195 G N 4.628 113.575 108.800 0.244 0.000 2.574 195 G HA2 -0.275 3.685 3.960 0.000 0.000 0.220 195 G HA3 -0.275 3.685 3.960 0.000 0.000 0.220 195 G C -0.722 174.203 174.900 0.041 0.000 1.173 195 G CA 0.986 46.159 45.100 0.121 0.000 0.772 195 G HN 0.603 nan 8.290 nan 0.000 0.585 196 P HA -0.037 nan 4.420 nan 0.000 0.221 196 P C 1.833 179.106 177.300 -0.045 0.000 1.145 196 P CA 1.644 64.734 63.100 -0.017 0.000 0.795 196 P CB -0.116 31.568 31.700 -0.026 0.000 0.775 197 V N -5.893 113.988 119.914 -0.054 0.000 3.578 197 V HA 0.248 4.368 4.120 0.000 0.000 0.290 197 V C 0.550 176.616 176.094 -0.046 0.000 1.376 197 V CA 0.152 62.395 62.300 -0.095 0.000 1.083 197 V CB -0.682 31.017 31.823 -0.207 0.000 0.911 197 V HN -0.142 nan 8.190 nan 0.000 0.433 198 L N 0.994 122.211 121.223 -0.009 0.000 2.332 198 L HA 0.540 4.880 4.340 0.000 0.000 0.269 198 L C 0.136 176.999 176.870 -0.011 0.000 1.016 198 L CA -0.663 54.181 54.840 0.007 0.000 0.809 198 L CB 1.152 43.238 42.059 0.046 0.000 1.280 198 L HN 0.093 nan 8.230 nan 0.000 0.447 199 N N 1.759 120.448 118.700 -0.020 0.000 2.402 199 N HA 0.075 4.815 4.740 0.000 0.000 0.252 199 N C 0.588 176.086 175.510 -0.020 0.000 1.118 199 N CA -0.208 52.827 53.050 -0.025 0.000 0.945 199 N CB 1.050 39.516 38.487 -0.036 0.000 1.147 199 N HN 0.560 nan 8.380 nan 0.000 0.495 200 M N 1.737 121.328 119.600 -0.015 0.000 2.213 200 M HA -0.112 4.368 4.480 0.000 0.000 0.263 200 M C 0.803 177.095 176.300 -0.014 0.000 1.062 200 M CA 1.066 56.358 55.300 -0.013 0.000 1.105 200 M CB -0.546 32.045 32.600 -0.014 0.000 1.385 200 M HN 0.476 nan 8.290 nan 0.000 0.417 201 D N 0.543 120.938 120.400 -0.008 0.000 2.117 201 D HA -0.126 4.514 4.640 0.000 0.000 0.197 201 D C 1.995 178.303 176.300 0.015 0.000 0.987 201 D CA 1.155 55.158 54.000 0.004 0.000 0.829 201 D CB -0.095 40.709 40.800 0.007 0.000 0.961 201 D HN 0.398 nan 8.370 nan 0.000 0.460 202 K N 0.078 120.476 120.400 -0.004 0.000 2.155 202 K HA -0.067 4.253 4.320 0.000 0.000 0.203 202 K C 2.064 178.671 176.600 0.012 0.000 1.052 202 K CA 0.147 56.432 56.287 -0.004 0.000 0.948 202 K CB -0.052 32.415 32.500 -0.054 0.000 0.728 202 K HN 0.023 nan 8.250 nan 0.000 0.448 203 L N 2.058 123.264 121.223 -0.028 0.000 2.046 203 L HA -0.163 4.177 4.340 0.000 0.000 0.208 203 L C 1.783 178.550 176.870 -0.173 0.000 1.077 203 L CA 1.829 56.608 54.840 -0.101 0.000 0.747 203 L CB -0.186 41.786 42.059 -0.145 0.000 0.896 203 L HN -0.035 nan 8.230 nan 0.000 0.432 204 K N -1.029 119.333 120.400 -0.063 0.000 2.057 204 K HA -0.233 4.088 4.320 0.000 0.000 0.207 204 K C 2.168 178.943 176.600 0.291 0.000 1.049 204 K CA 1.501 57.803 56.287 0.024 0.000 0.931 204 K CB -0.207 32.230 32.500 -0.106 0.000 0.714 204 K HN 0.269 nan 8.250 nan 0.000 0.440 205 Q N 0.564 120.487 119.800 0.204 0.000 2.084 205 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 205 Q C 1.766 177.921 176.000 0.259 0.000 0.978 205 Q CA 1.554 57.490 55.803 0.222 0.000 0.844 205 Q CB -0.342 28.482 28.738 0.144 0.000 0.898 205 Q HN 0.342 nan 8.270 nan 0.000 0.426 206 F N -0.434 119.576 119.950 0.099 0.000 2.134 206 F HA -0.176 4.351 4.527 0.000 0.000 0.299 206 F C 1.410 177.400 175.800 0.317 0.000 1.097 206 F CA 1.212 59.301 58.000 0.147 0.000 1.264 206 F CB -0.348 38.715 39.000 0.105 0.000 1.001 206 F HN 0.093 nan 8.300 nan 0.000 0.479 207 F N 0.154 120.187 119.950 0.139 0.000 2.134 207 F HA -0.133 4.394 4.527 0.000 0.000 0.299 207 F C 2.262 178.096 175.800 0.058 0.000 1.097 207 F CA 1.024 59.040 58.000 0.027 0.000 1.264 207 F CB -1.517 37.655 39.000 0.286 0.000 1.001 207 F HN 0.106 nan 8.300 nan 0.000 0.479 208 L N 0.437 121.903 121.223 0.404 0.000 2.046 208 L HA -0.189 4.151 4.340 0.000 0.000 0.208 208 L C 1.966 178.921 176.870 0.142 0.000 1.077 208 L CA 1.877 56.839 54.840 0.203 0.000 0.747 208 L CB -1.047 41.142 42.059 0.217 0.000 0.896 208 L HN -0.047 nan 8.230 nan 0.000 0.432 209 D N -0.411 120.057 120.400 0.114 0.000 2.104 209 D HA -0.146 4.494 4.640 0.000 0.000 0.194 209 D C 2.111 178.430 176.300 0.032 0.000 0.994 209 D CA 1.482 55.523 54.000 0.068 0.000 0.830 209 D CB -0.580 40.266 40.800 0.076 0.000 0.959 209 D HN 0.500 nan 8.370 nan 0.000 0.452 210 G N -0.312 108.460 108.800 -0.045 0.000 2.421 210 G HA2 -0.316 3.644 3.960 0.000 0.000 0.216 210 G HA3 -0.316 3.644 3.960 0.000 0.000 0.216 210 G C 1.618 176.492 174.900 -0.043 0.000 1.171 210 G CA 0.830 45.947 45.100 0.029 0.000 0.775 210 G HN 0.316 nan 8.290 nan 0.000 0.543 211 Y N 2.126 122.319 120.300 -0.178 0.000 2.053 211 Y HA -0.219 4.331 4.550 0.000 0.000 0.277 211 Y C 2.758 178.501 175.900 -0.263 0.000 1.159 211 Y CA 2.290 60.221 58.100 -0.281 0.000 1.125 211 Y CB -0.300 37.999 38.460 -0.267 0.000 0.969 211 Y HN 0.134 nan 8.280 nan 0.000 0.492 212 N N -0.317 118.358 118.700 -0.042 0.000 2.104 212 N HA -0.209 4.531 4.740 0.000 0.000 0.190 212 N C 2.178 177.580 175.510 -0.182 0.000 1.024 212 N CA 1.511 54.503 53.050 -0.097 0.000 0.853 212 N CB -0.828 37.685 38.487 0.044 0.000 1.008 212 N HN 0.386 nan 8.380 nan 0.000 0.424 213 S N 0.609 116.248 115.700 -0.102 0.000 2.370 213 S HA -0.077 4.393 4.470 0.000 0.000 0.226 213 S C 1.870 176.351 174.600 -0.198 0.000 1.033 213 S CA 0.659 58.837 58.200 -0.037 0.000 1.011 213 S CB -0.322 62.980 63.200 0.169 0.000 0.852 213 S HN 0.232 nan 8.310 nan 0.000 0.457 214 L N 2.253 123.111 121.223 -0.608 0.000 2.017 214 L HA -0.000 4.340 4.340 0.000 0.000 0.208 214 L C 2.449 178.968 176.870 -0.584 0.000 1.073 214 L CA 1.822 56.063 54.840 -0.997 0.000 0.745 214 L CB -0.725 40.417 42.059 -1.528 0.000 0.894 214 L HN 0.172 nan 8.230 nan 0.000 0.432 215 R N -0.381 119.748 120.500 -0.617 0.000 2.096 215 R HA -0.134 4.206 4.340 0.000 0.000 0.235 215 R C 2.169 178.332 176.300 -0.228 0.000 1.127 215 R CA 1.502 57.331 56.100 -0.451 0.000 0.968 215 R CB -0.657 29.305 30.300 -0.562 0.000 0.861 215 R HN 0.624 nan 8.270 nan 0.000 0.440 216 Q N -0.106 119.580 119.800 -0.191 0.000 2.234 216 Q HA -0.108 4.232 4.340 0.000 0.000 0.206 216 Q C 1.699 177.657 176.000 -0.070 0.000 0.980 216 Q CA 1.888 57.636 55.803 -0.092 0.000 0.869 216 Q CB -0.153 28.549 28.738 -0.059 0.000 0.912 216 Q HN 0.471 nan 8.270 nan 0.000 0.436 217 T N -3.867 110.632 114.554 -0.093 0.000 3.160 217 T HA 0.181 4.532 4.350 0.000 0.000 0.257 217 T C 1.320 175.989 174.700 -0.052 0.000 1.147 217 T CA 0.585 62.651 62.100 -0.057 0.000 1.064 217 T CB 0.347 69.189 68.868 -0.044 0.000 0.949 217 T HN 0.433 nan 8.240 nan 0.000 0.526 218 G N 0.611 109.374 108.800 -0.062 0.000 2.157 218 G HA2 -0.236 3.724 3.960 0.000 0.000 0.239 218 G HA3 -0.236 3.724 3.960 0.000 0.000 0.239 218 G C 0.151 175.032 174.900 -0.032 0.000 0.982 218 G CA 0.189 45.273 45.100 -0.027 0.000 0.650 218 G HN 0.933 nan 8.290 nan 0.000 0.527 219 S N -0.424 115.216 115.700 -0.099 0.000 2.565 219 S HA 0.524 4.994 4.470 0.000 0.000 0.274 219 S C 1.457 175.981 174.600 -0.127 0.000 1.309 219 S CA 0.402 58.536 58.200 -0.110 0.000 1.043 219 S CB 1.544 64.626 63.200 -0.196 0.000 0.939 219 S HN 1.552 nan 8.310 nan 0.000 0.504 220 V N 1.818 121.706 119.914 -0.044 0.000 3.427 220 V HA 0.357 4.477 4.120 0.000 0.000 0.305 220 V C 0.521 176.566 176.094 -0.082 0.000 1.412 220 V CA -0.353 61.948 62.300 0.001 0.000 1.086 220 V CB -0.589 31.403 31.823 0.281 0.000 0.964 220 V HN 0.725 nan 8.190 nan 0.000 0.439 221 T N 4.376 118.860 114.554 -0.116 0.000 2.916 221 T HA 0.271 4.621 4.350 0.000 0.000 0.303 221 T C -2.386 172.217 174.700 -0.163 0.000 1.025 221 T CA -0.112 61.945 62.100 -0.071 0.000 1.142 221 T CB 0.750 69.576 68.868 -0.070 0.000 0.947 221 T HN 0.335 nan 8.240 nan 0.000 0.544 222 P HA 0.128 nan 4.420 nan 0.000 0.265 222 P C -0.705 176.454 177.300 -0.234 0.000 1.193 222 P CA -0.227 62.809 63.100 -0.108 0.000 0.765 222 P CB 0.361 32.075 31.700 0.025 0.000 0.823 223 V N 5.615 125.360 119.914 -0.282 0.000 2.406 223 V HA 0.201 4.321 4.120 0.000 0.000 0.272 223 V C 0.425 176.270 176.094 -0.415 0.000 1.043 223 V CA -0.355 61.751 62.300 -0.324 0.000 0.915 223 V CB 0.687 32.368 31.823 -0.238 0.000 0.988 223 V HN 0.354 nan 8.190 nan 0.000 0.466 224 I N 6.713 126.973 120.570 -0.517 0.000 2.321 224 I HA 0.460 4.630 4.170 0.000 0.000 0.291 224 I C 0.008 175.757 176.117 -0.613 0.000 0.998 224 I CA -0.379 60.524 61.300 -0.662 0.000 1.227 224 I CB 1.293 38.666 38.000 -1.045 0.000 1.368 224 I HN 0.569 nan 8.210 nan 0.000 0.466 225 I N 3.119 123.279 120.570 -0.683 0.000 2.404 225 I HA 0.469 4.639 4.170 0.000 0.000 0.293 225 I C 0.206 175.884 176.117 -0.731 0.000 0.992 225 I CA -0.624 60.135 61.300 -0.902 0.000 1.149 225 I CB 1.808 39.036 38.000 -1.287 0.000 1.315 225 I HN 0.511 nan 8.210 nan 0.000 0.446 226 H N 5.457 124.153 119.070 -0.624 0.000 2.615 226 H HA 0.076 4.632 4.556 0.000 0.000 0.363 226 H C 0.051 175.065 175.328 -0.522 0.000 1.148 226 H CA 0.101 55.842 56.048 -0.511 0.000 1.401 226 H CB 1.721 31.240 29.762 -0.404 0.000 1.461 226 H HN 0.935 nan 8.280 nan 0.000 0.588 227 D N 2.847 122.457 120.400 -1.316 0.000 2.371 227 D HA -0.032 4.608 4.640 0.000 0.000 0.221 227 D C 1.107 177.360 176.300 -0.078 0.000 0.986 227 D CA 0.680 54.336 54.000 -0.572 0.000 0.899 227 D CB -0.346 40.270 40.800 -0.308 0.000 0.902 227 D HN 0.688 nan 8.370 nan 0.000 0.530 228 A N -0.951 121.727 122.820 -0.236 0.000 2.826 228 A HA -0.225 4.095 4.320 0.000 0.000 0.274 228 A C 0.823 178.500 177.584 0.155 0.000 1.443 228 A CA 0.708 52.820 52.037 0.125 0.000 0.833 228 A CB -2.771 16.436 19.000 0.344 0.000 1.023 228 A HN 0.485 nan 8.150 nan 0.000 0.600 229 F N -3.488 116.526 119.950 0.106 0.000 3.018 229 F HA -0.239 4.288 4.527 0.000 0.000 0.287 229 F C 0.889 176.688 175.800 -0.002 0.000 0.813 229 F CA 1.390 59.437 58.000 0.078 0.000 1.209 229 F CB -1.961 37.116 39.000 0.128 0.000 1.321 229 F HN 0.626 nan 8.300 nan 0.000 0.477 230 Q N 0.475 120.302 119.800 0.045 0.000 2.256 230 Q HA 0.635 4.975 4.340 0.000 0.000 0.232 230 Q C 0.688 176.683 176.000 -0.009 0.000 0.965 230 Q CA -0.285 55.440 55.803 -0.131 0.000 0.908 230 Q CB 1.302 29.679 28.738 -0.603 0.000 1.209 230 Q HN 0.233 nan 8.270 nan 0.000 0.489 231 V N -1.397 118.531 119.914 0.023 0.000 3.096 231 V HA 0.161 4.281 4.120 0.000 0.000 0.306 231 V C 0.274 176.487 176.094 0.198 0.000 1.088 231 V CA -0.606 61.764 62.300 0.116 0.000 1.129 231 V CB -0.234 31.692 31.823 0.171 0.000 1.014 231 V HN 0.452 nan 8.190 nan 0.000 0.486 232 F N 2.682 122.762 119.950 0.217 0.000 2.602 232 F HA 0.472 4.999 4.527 0.000 0.000 0.367 232 F C 1.685 177.632 175.800 0.244 0.000 1.126 232 F CA 1.695 59.830 58.000 0.225 0.000 1.321 232 F CB 0.204 39.312 39.000 0.180 0.000 1.094 232 F HN 1.120 nan 8.300 nan 0.000 0.594 233 G N 2.330 111.442 108.800 0.519 0.000 2.199 233 G HA2 -0.423 3.537 3.960 0.000 0.000 0.254 233 G HA3 -0.423 3.537 3.960 0.000 0.000 0.254 233 G C 1.018 176.078 174.900 0.267 0.000 0.982 233 G CA 0.480 45.791 45.100 0.350 0.000 0.632 233 G HN 0.750 nan 8.290 nan 0.000 0.529 234 Y N 0.084 120.452 120.300 0.114 0.000 2.207 234 Y HA 0.005 4.555 4.550 0.000 0.000 0.287 234 Y C 2.183 177.947 175.900 -0.228 0.000 1.156 234 Y CA 2.468 60.479 58.100 -0.149 0.000 1.182 234 Y CB -0.146 38.090 38.460 -0.374 0.000 0.979 234 Y HN 0.379 nan 8.280 nan 0.000 0.521 235 W N 0.401 121.873 121.300 0.286 0.000 3.388 235 W HA 0.122 4.782 4.660 0.000 0.000 0.324 235 W C 1.601 178.292 176.519 0.287 0.000 1.250 235 W CA -0.187 57.311 57.345 0.255 0.000 1.809 235 W CB -0.282 29.353 29.460 0.292 0.000 1.083 235 W HN -0.022 nan 8.180 nan 0.000 0.685 236 N N 1.520 120.412 118.700 0.320 0.000 2.104 236 N HA -0.190 4.550 4.740 0.000 0.000 0.190 236 N C 1.319 176.903 175.510 0.123 0.000 1.024 236 N CA 1.651 54.819 53.050 0.196 0.000 0.853 236 N CB -0.598 37.951 38.487 0.103 0.000 1.008 236 N HN 0.279 nan 8.380 nan 0.000 0.424 237 N N -0.413 118.357 118.700 0.116 0.000 2.276 237 N HA -0.019 4.722 4.740 0.000 0.000 0.212 237 N C -0.691 174.947 175.510 0.214 0.000 1.127 237 N CA -0.285 52.821 53.050 0.093 0.000 0.834 237 N CB -0.520 37.979 38.487 0.021 0.000 1.014 237 N HN 0.070 nan 8.380 nan 0.000 0.491 238 F N 1.104 121.160 119.950 0.176 0.000 2.495 238 F HA 0.468 4.995 4.527 0.000 0.000 0.327 238 F C 0.342 176.258 175.800 0.193 0.000 1.103 238 F CA -1.425 56.695 58.000 0.200 0.000 0.949 238 F CB 0.941 40.165 39.000 0.373 0.000 1.142 238 F HN -0.018 nan 8.300 nan 0.000 0.457 239 L N 4.059 124.910 121.223 -0.621 0.000 3.746 239 L HA -0.221 4.119 4.340 0.000 0.000 0.542 239 L C -0.246 176.526 176.870 -0.163 0.000 1.268 239 L CA 0.729 55.203 54.840 -0.610 0.000 0.818 239 L CB -1.934 39.635 42.059 -0.817 0.000 1.472 239 L HN 0.834 nan 8.230 nan 0.000 0.843 240 T N -4.428 110.059 114.554 -0.112 0.000 2.952 240 T HA 0.565 4.915 4.350 0.000 0.000 0.286 240 T C 1.087 175.752 174.700 -0.059 0.000 1.024 240 T CA -0.517 61.557 62.100 -0.043 0.000 1.029 240 T CB 2.343 71.173 68.868 -0.063 0.000 1.094 240 T HN -0.081 nan 8.240 nan 0.000 0.515 241 V N 1.454 121.334 119.914 -0.056 0.000 2.594 241 V HA -0.099 4.021 4.120 0.000 0.000 0.253 241 V C 2.965 179.042 176.094 -0.028 0.000 1.069 241 V CA 2.255 64.540 62.300 -0.025 0.000 1.082 241 V CB -1.415 30.373 31.823 -0.059 0.000 0.680 241 V HN 1.078 nan 8.190 nan 0.000 0.469 242 A N -0.474 122.319 122.820 -0.044 0.000 2.019 242 A HA -0.186 4.134 4.320 0.000 0.000 0.219 242 A C 1.933 179.502 177.584 -0.024 0.000 1.164 242 A CA 1.523 53.540 52.037 -0.034 0.000 0.644 242 A CB -0.290 18.688 19.000 -0.036 0.000 0.805 242 A HN 0.653 nan 8.150 nan 0.000 0.449 243 E N -1.436 118.745 120.200 -0.031 0.000 2.465 243 E HA 0.331 4.681 4.350 0.000 0.000 0.195 243 E C 0.821 177.418 176.600 -0.005 0.000 1.028 243 E CA 0.134 56.517 56.400 -0.029 0.000 0.899 243 E CB 0.052 29.716 29.700 -0.060 0.000 1.032 243 E HN 0.650 nan 8.360 nan 0.000 0.468 244 G N 2.011 110.826 108.800 0.025 0.000 2.160 244 G HA2 -0.333 3.627 3.960 0.000 0.000 0.251 244 G HA3 -0.333 3.627 3.960 0.000 0.000 0.251 244 G C -0.060 174.973 174.900 0.222 0.000 1.008 244 G CA 0.116 45.277 45.100 0.101 0.000 0.724 244 G HN 0.277 nan 8.290 nan 0.000 0.514 245 Q N -0.149 119.699 119.800 0.080 0.000 2.290 245 Q HA 0.642 4.982 4.340 0.000 0.000 0.259 245 Q C 0.287 176.330 176.000 0.073 0.000 0.941 245 Q CA -0.740 55.009 55.803 -0.090 0.000 0.912 245 Q CB 1.446 29.837 28.738 -0.577 0.000 1.244 245 Q HN 0.597 nan 8.270 nan 0.000 0.441 246 W N 1.046 122.371 121.300 0.042 0.000 3.062 246 W HA 0.485 5.145 4.660 0.000 0.000 0.336 246 W C -0.840 175.746 176.519 0.113 0.000 1.224 246 W CA -1.197 56.164 57.345 0.026 0.000 1.159 246 W CB 0.516 29.997 29.460 0.035 0.000 1.454 246 W HN 0.617 nan 8.180 nan 0.000 0.569 247 N N 0.456 119.296 118.700 0.233 0.000 2.726 247 N HA -0.150 4.590 4.740 0.000 0.000 0.253 247 N C -1.376 174.126 175.510 -0.015 0.000 1.059 247 N CA 0.680 53.845 53.050 0.193 0.000 0.701 247 N CB -1.332 37.146 38.487 -0.015 0.000 0.899 247 N HN 0.400 nan 8.380 nan 0.000 0.548 248 V N 0.194 120.093 119.914 -0.025 0.000 2.604 248 V HA 0.711 4.831 4.120 0.000 0.000 0.305 248 V C 0.380 176.382 176.094 -0.153 0.000 1.043 248 V CA -0.790 61.389 62.300 -0.202 0.000 0.888 248 V CB 2.410 33.996 31.823 -0.394 0.000 0.995 248 V HN -0.001 nan 8.190 nan 0.000 0.429 249 V N 4.495 124.245 119.914 -0.273 0.000 2.656 249 V HA 0.524 4.645 4.120 0.000 0.000 0.307 249 V C -0.397 175.505 176.094 -0.319 0.000 1.051 249 V CA -0.749 61.426 62.300 -0.208 0.000 0.893 249 V CB 2.265 33.925 31.823 -0.273 0.000 0.999 249 V HN 0.585 nan 8.190 nan 0.000 0.426 250 V N 2.794 122.580 119.914 -0.213 0.000 2.394 250 V HA 0.378 4.498 4.120 0.000 0.000 0.282 250 V C -0.411 175.476 176.094 -0.344 0.000 1.031 250 V CA -0.327 61.749 62.300 -0.373 0.000 0.881 250 V CB 1.714 33.354 31.823 -0.304 0.000 0.982 250 V HN 0.960 nan 8.190 nan 0.000 0.451 251 D N 3.563 123.716 120.400 -0.411 0.000 2.329 251 D HA 0.249 4.889 4.640 0.000 0.000 0.232 251 D C -0.435 175.603 176.300 -0.436 0.000 1.088 251 D CA -0.206 53.695 54.000 -0.167 0.000 0.835 251 D CB 0.471 41.296 40.800 0.042 0.000 1.078 251 D HN 0.512 nan 8.370 nan 0.000 0.495 252 H N 2.983 121.985 119.070 -0.112 0.000 2.457 252 H HA 0.311 4.867 4.556 0.000 0.000 0.335 252 H C -0.236 174.921 175.328 -0.284 0.000 1.115 252 H CA -0.272 55.556 56.048 -0.367 0.000 1.219 252 H CB 0.932 30.497 29.762 -0.328 0.000 1.471 252 H HN 0.518 nan 8.280 nan 0.000 0.491 253 H N 2.462 121.323 119.070 -0.348 0.000 2.457 253 H HA 0.295 4.851 4.556 0.000 0.000 0.335 253 H C -0.245 174.704 175.328 -0.631 0.000 1.115 253 H CA -0.701 55.156 56.048 -0.318 0.000 1.219 253 H CB 1.421 31.192 29.762 0.015 0.000 1.471 253 H HN 0.511 nan 8.280 nan 0.000 0.491 254 H N 3.161 122.000 119.070 -0.384 0.000 2.744 254 H HA 0.219 4.775 4.556 0.000 0.000 0.339 254 H C -1.198 173.889 175.328 -0.402 0.000 1.004 254 H CA -0.399 55.293 56.048 -0.594 0.000 1.257 254 H CB 0.917 29.906 29.762 -1.288 0.000 1.552 254 H HN 0.615 nan 8.280 nan 0.000 0.522 255 Y N 0.279 120.857 120.300 0.464 0.000 2.588 255 Y HA 0.233 4.783 4.550 0.000 0.000 0.343 255 Y C 0.440 176.719 175.900 0.631 0.000 1.065 255 Y CA -0.721 57.727 58.100 0.580 0.000 1.038 255 Y CB 1.941 40.759 38.460 0.597 0.000 1.297 255 Y HN 0.448 nan 8.280 nan 0.000 0.467 256 Q N 1.359 121.573 119.800 0.690 0.000 2.217 256 Q HA 0.293 4.633 4.340 0.000 0.000 0.340 256 Q C -0.051 176.107 176.000 0.262 0.000 0.893 256 Q CA -0.038 56.078 55.803 0.522 0.000 1.142 256 Q CB 0.973 30.060 28.738 0.582 0.000 1.288 256 Q HN 0.608 nan 8.270 nan 0.000 0.426 257 V N -4.295 115.641 119.914 0.036 0.000 3.337 257 V HA 0.308 4.429 4.120 0.000 0.000 0.307 257 V C 0.322 176.215 176.094 -0.336 0.000 1.505 257 V CA -0.070 62.103 62.300 -0.212 0.000 1.072 257 V CB -0.244 31.336 31.823 -0.406 0.000 0.929 257 V HN 0.152 nan 8.190 nan 0.000 0.455 258 F N 2.829 122.905 119.950 0.210 0.000 2.668 258 F HA 0.668 5.195 4.527 0.000 0.000 0.297 258 F C 0.954 176.835 175.800 0.134 0.000 1.124 258 F CA 0.079 58.162 58.000 0.138 0.000 1.353 258 F CB 0.220 39.269 39.000 0.083 0.000 0.992 258 F HN 0.415 nan 8.300 nan 0.000 0.524 259 S N -2.479 113.363 115.700 0.237 0.000 2.588 259 S HA 0.576 5.046 4.470 0.000 0.000 0.269 259 S C 0.756 175.435 174.600 0.132 0.000 1.157 259 S CA -0.377 57.928 58.200 0.176 0.000 0.824 259 S CB 1.074 64.373 63.200 0.164 0.000 1.126 259 S HN 0.070 nan 8.310 nan 0.000 0.464 260 G N 0.706 109.563 108.800 0.095 0.000 2.402 260 G HA2 0.140 4.100 3.960 0.000 0.000 0.216 260 G HA3 0.140 4.100 3.960 0.000 0.000 0.216 260 G C 1.281 176.216 174.900 0.057 0.000 1.162 260 G CA 0.835 45.975 45.100 0.067 0.000 0.777 260 G HN 1.224 nan 8.290 nan 0.000 0.539 261 G N 0.708 109.545 108.800 0.061 0.000 2.421 261 G HA2 -0.152 3.808 3.960 0.000 0.000 0.216 261 G HA3 -0.152 3.808 3.960 0.000 0.000 0.216 261 G C 1.622 176.548 174.900 0.044 0.000 1.171 261 G CA 1.155 46.282 45.100 0.045 0.000 0.775 261 G HN 0.521 nan 8.290 nan 0.000 0.543 262 E N 0.036 120.293 120.200 0.095 0.000 2.051 262 E HA -0.022 4.328 4.350 0.000 0.000 0.192 262 E C 2.587 179.256 176.600 0.115 0.000 0.991 262 E CA 0.536 57.007 56.400 0.118 0.000 0.799 262 E CB -0.218 29.613 29.700 0.220 0.000 0.748 262 E HN 0.361 nan 8.360 nan 0.000 0.449 263 L N 1.099 122.406 121.223 0.140 0.000 2.083 263 L HA -0.172 4.168 4.340 0.000 0.000 0.209 263 L C 2.442 179.384 176.870 0.118 0.000 1.083 263 L CA 1.288 56.234 54.840 0.178 0.000 0.752 263 L CB -0.410 41.753 42.059 0.173 0.000 0.899 263 L HN 0.184 nan 8.230 nan 0.000 0.433 264 S N -1.175 114.539 115.700 0.023 0.000 2.555 264 S HA -0.011 4.459 4.470 0.000 0.000 0.230 264 S C 0.947 175.494 174.600 -0.089 0.000 0.978 264 S CA -0.099 58.084 58.200 -0.028 0.000 0.934 264 S CB -0.338 62.842 63.200 -0.032 0.000 0.766 264 S HN 0.295 nan 8.310 nan 0.000 0.533 265 R N 2.992 123.365 120.500 -0.212 0.000 2.623 265 R HA 0.171 4.511 4.340 0.000 0.000 0.271 265 R C 0.291 176.407 176.300 -0.307 0.000 1.043 265 R CA 0.020 55.895 56.100 -0.374 0.000 1.083 265 R CB 0.166 29.999 30.300 -0.778 0.000 0.974 265 R HN 0.590 nan 8.270 nan 0.000 0.436 266 N N 1.570 120.156 118.700 -0.190 0.000 2.347 266 N HA -0.055 4.685 4.740 0.000 0.000 0.253 266 N C 0.758 176.235 175.510 -0.055 0.000 1.274 266 N CA -0.414 52.584 53.050 -0.087 0.000 0.941 266 N CB 0.312 38.756 38.487 -0.071 0.000 1.200 266 N HN 0.516 nan 8.380 nan 0.000 0.514 267 I N -0.266 120.300 120.570 -0.007 0.000 2.361 267 I HA -0.207 3.963 4.170 0.000 0.000 0.251 267 I C 1.219 177.304 176.117 -0.054 0.000 1.133 267 I CA 1.359 62.650 61.300 -0.015 0.000 1.413 267 I CB -0.750 37.188 38.000 -0.103 0.000 1.073 267 I HN 0.481 nan 8.210 nan 0.000 0.424 268 N N 0.814 119.468 118.700 -0.076 0.000 2.142 268 N HA -0.160 4.581 4.740 0.000 0.000 0.186 268 N C 1.479 176.935 175.510 -0.090 0.000 1.023 268 N CA 1.579 54.579 53.050 -0.083 0.000 0.852 268 N CB -0.453 37.988 38.487 -0.076 0.000 0.998 268 N HN 0.398 nan 8.380 nan 0.000 0.424 269 D N 0.149 120.478 120.400 -0.117 0.000 2.144 269 D HA -0.105 4.535 4.640 0.000 0.000 0.200 269 D C 1.799 178.002 176.300 -0.160 0.000 0.978 269 D CA 0.864 54.775 54.000 -0.148 0.000 0.833 269 D CB -0.392 40.298 40.800 -0.183 0.000 0.961 269 D HN 0.366 nan 8.370 nan 0.000 0.470 270 H N 0.232 119.214 119.070 -0.148 0.000 2.352 270 H HA -0.051 4.505 4.556 0.000 0.000 0.299 270 H C 2.388 177.635 175.328 -0.135 0.000 1.097 270 H CA 0.774 56.713 56.048 -0.182 0.000 1.311 270 H CB -0.208 29.343 29.762 -0.352 0.000 1.377 270 H HN 0.222 nan 8.280 nan 0.000 0.504 271 I N 0.014 120.590 120.570 0.009 0.000 2.252 271 I HA -0.209 3.961 4.170 0.000 0.000 0.245 271 I C 2.461 178.497 176.117 -0.136 0.000 1.102 271 I CA 0.764 62.035 61.300 -0.049 0.000 1.385 271 I CB -0.099 37.856 38.000 -0.075 0.000 1.064 271 I HN 0.059 nan 8.210 nan 0.000 0.414 272 S N 0.228 115.853 115.700 -0.125 0.000 2.368 272 S HA -0.139 4.331 4.470 0.000 0.000 0.225 272 S C 2.098 176.595 174.600 -0.173 0.000 1.030 272 S CA 1.180 59.306 58.200 -0.123 0.000 0.999 272 S CB -0.236 62.908 63.200 -0.094 0.000 0.844 272 S HN 0.217 nan 8.310 nan 0.000 0.459 273 V N 2.006 121.776 119.914 -0.239 0.000 2.343 273 V HA -0.197 3.923 4.120 0.000 0.000 0.247 273 V C 2.652 178.215 176.094 -0.886 0.000 1.051 273 V CA 1.664 63.715 62.300 -0.414 0.000 1.036 273 V CB -1.244 30.364 31.823 -0.359 0.000 0.654 273 V HN 0.536 nan 8.190 nan 0.000 0.451 274 A N -0.775 121.532 122.820 -0.854 0.000 1.883 274 A HA -0.283 4.037 4.320 0.000 0.000 0.217 274 A C 2.376 179.716 177.584 -0.407 0.000 1.186 274 A CA 2.386 53.876 52.037 -0.911 0.000 0.624 274 A CB -1.193 17.521 19.000 -0.477 0.000 0.822 274 A HN 0.604 nan 8.150 nan 0.000 0.444 275 c N -0.876 117.570 118.600 -0.258 0.000 2.429 275 c HA -0.097 4.473 4.570 0.000 0.000 0.277 275 c C 2.666 176.818 174.090 0.103 0.000 1.262 275 c CA 1.312 57.577 56.329 -0.108 0.000 1.733 275 c CB -1.717 40.680 42.510 -0.190 0.000 2.010 275 c HN 0.816 nan 8.230 nan 0.000 0.483 276 N N -0.222 118.541 118.700 0.105 0.000 2.205 276 N HA -0.147 4.593 4.740 0.000 0.000 0.186 276 N C 1.637 177.310 175.510 0.272 0.000 1.015 276 N CA 1.456 54.668 53.050 0.269 0.000 0.862 276 N CB -0.209 38.358 38.487 0.133 0.000 0.986 276 N HN 0.557 nan 8.380 nan 0.000 0.429 277 W N 0.610 121.987 121.300 0.129 0.000 2.342 277 W HA 0.100 4.760 4.660 0.000 0.000 0.297 277 W C 2.389 178.905 176.519 -0.005 0.000 1.213 277 W CA 1.164 58.557 57.345 0.079 0.000 1.251 277 W CB -1.423 28.005 29.460 -0.052 0.000 1.136 277 W HN 0.204 nan 8.180 nan 0.000 0.526 278 G N -0.922 108.022 108.800 0.240 0.000 2.404 278 G HA2 -0.240 3.720 3.960 0.000 0.000 0.215 278 G HA3 -0.240 3.720 3.960 0.000 0.000 0.215 278 G C 1.436 176.382 174.900 0.078 0.000 1.174 278 G CA 0.774 45.891 45.100 0.029 0.000 0.780 278 G HN 0.249 nan 8.290 nan 0.000 0.537 279 W N 1.131 122.591 121.300 0.267 0.000 2.338 279 W HA -0.004 4.656 4.660 0.000 0.000 0.304 279 W C 2.345 178.891 176.519 0.046 0.000 1.212 279 W CA 0.762 58.252 57.345 0.241 0.000 1.264 279 W CB 0.073 29.649 29.460 0.193 0.000 1.142 279 W HN 0.123 nan 8.180 nan 0.000 0.512 280 D N -0.372 120.073 120.400 0.075 0.000 2.162 280 D HA -0.072 4.569 4.640 0.000 0.000 0.203 280 D C 2.192 178.188 176.300 -0.507 0.000 0.967 280 D CA 1.519 55.347 54.000 -0.287 0.000 0.840 280 D CB -0.796 39.658 40.800 -0.578 0.000 0.972 280 D HN 0.100 nan 8.370 nan 0.000 0.482 281 A N 0.900 123.389 122.820 -0.551 0.000 1.972 281 A HA -0.184 4.136 4.320 0.000 0.000 0.219 281 A C 2.077 179.682 177.584 0.035 0.000 1.169 281 A CA 1.543 53.490 52.037 -0.151 0.000 0.635 281 A CB -0.325 18.762 19.000 0.145 0.000 0.810 281 A HN 0.042 nan 8.150 nan 0.000 0.446 282 K N 0.539 120.946 120.400 0.012 0.000 2.152 282 K HA -0.120 4.200 4.320 0.000 0.000 0.206 282 K C 1.689 178.318 176.600 0.049 0.000 1.048 282 K CA 1.820 58.093 56.287 -0.023 0.000 0.933 282 K CB -0.225 32.237 32.500 -0.063 0.000 0.721 282 K HN 0.539 nan 8.250 nan 0.000 0.447 283 K N 0.589 121.039 120.400 0.084 0.000 2.365 283 K HA -0.021 4.300 4.320 0.000 0.000 0.199 283 K C 0.053 176.717 176.600 0.106 0.000 1.045 283 K CA 0.433 56.778 56.287 0.097 0.000 0.962 283 K CB 0.061 32.623 32.500 0.104 0.000 0.759 283 K HN 0.291 nan 8.250 nan 0.000 0.469 284 E N 0.673 120.960 120.200 0.144 0.000 2.390 284 E HA -0.018 4.332 4.350 0.000 0.000 0.261 284 E C 0.765 177.436 176.600 0.119 0.000 1.076 284 E CA 0.018 56.534 56.400 0.193 0.000 0.905 284 E CB 1.003 30.905 29.700 0.336 0.000 0.984 284 E HN 0.125 nan 8.360 nan 0.000 0.427 285 S N 1.146 116.883 115.700 0.062 0.000 2.524 285 S HA 0.009 4.479 4.470 0.000 0.000 0.216 285 S C 0.529 175.016 174.600 -0.189 0.000 0.987 285 S CA 0.033 58.182 58.200 -0.084 0.000 0.909 285 S CB 0.128 63.235 63.200 -0.156 0.000 0.781 285 S HN 0.418 nan 8.310 nan 0.000 0.521 286 H N 0.149 119.247 119.070 0.046 0.000 2.533 286 H HA 0.282 4.838 4.556 0.000 0.000 0.343 286 H C -0.239 175.148 175.328 0.098 0.000 1.160 286 H CA -0.875 55.159 56.048 -0.024 0.000 1.218 286 H CB 0.496 30.265 29.762 0.013 0.000 1.566 286 H HN 0.293 nan 8.280 nan 0.000 0.522 287 W N 2.351 123.753 121.300 0.169 0.000 2.274 287 W HA -0.063 4.597 4.660 0.000 0.000 0.345 287 W C 0.513 177.096 176.519 0.107 0.000 1.265 287 W CA 0.285 57.698 57.345 0.115 0.000 1.293 287 W CB -0.631 28.836 29.460 0.011 0.000 1.175 287 W HN 0.678 nan 8.180 nan 0.000 0.577 288 N N -0.321 118.611 118.700 0.388 0.000 2.308 288 N HA 0.646 5.386 4.740 0.000 0.000 0.283 288 N C -2.138 173.556 175.510 0.308 0.000 1.105 288 N CA -0.854 52.376 53.050 0.299 0.000 0.840 288 N CB 1.910 40.625 38.487 0.379 0.000 1.633 288 N HN -0.028 nan 8.380 nan 0.000 0.476 289 V N 0.063 120.144 119.914 0.277 0.000 2.789 289 V HA 0.797 4.917 4.120 0.000 0.000 0.311 289 V C -0.246 175.963 176.094 0.191 0.000 1.073 289 V CA -1.032 61.408 62.300 0.235 0.000 0.921 289 V CB 1.792 33.750 31.823 0.226 0.000 1.009 289 V HN 1.000 nan 8.190 nan 0.000 0.426 290 A N 2.755 125.606 122.820 0.052 0.000 2.805 290 A HA 0.518 4.838 4.320 0.000 0.000 0.301 290 A C 1.468 179.111 177.584 0.097 0.000 1.557 290 A CA 0.383 52.337 52.037 -0.138 0.000 1.254 290 A CB -0.230 18.137 19.000 -1.055 0.000 1.114 290 A HN 1.221 nan 8.150 nan 0.000 0.553 291 G N 1.248 110.208 108.800 0.267 0.000 2.471 291 G HA2 0.079 4.039 3.960 0.000 0.000 0.219 291 G HA3 0.079 4.039 3.960 0.000 0.000 0.219 291 G C 0.445 175.499 174.900 0.257 0.000 1.125 291 G CA 0.550 45.866 45.100 0.361 0.000 0.775 291 G HN 0.706 nan 8.290 nan 0.000 0.548 292 E N -0.856 119.403 120.200 0.099 0.000 2.343 292 E HA 0.483 4.833 4.350 0.000 0.000 0.278 292 E C -1.217 175.400 176.600 0.029 0.000 0.910 292 E CA -1.040 55.372 56.400 0.020 0.000 0.757 292 E CB 2.235 31.732 29.700 -0.339 0.000 1.218 292 E HN 0.365 nan 8.360 nan 0.000 0.435 293 W N 0.402 121.629 121.300 -0.120 0.000 3.064 293 W HA 0.536 5.196 4.660 0.000 0.000 0.328 293 W C -1.464 175.035 176.519 -0.032 0.000 1.210 293 W CA -0.621 56.625 57.345 -0.164 0.000 1.178 293 W CB 0.095 29.632 29.460 0.128 0.000 1.416 293 W HN 0.647 nan 8.180 nan 0.000 0.568 294 S N -0.291 115.436 115.700 0.045 0.000 2.880 294 S HA 0.768 5.238 4.470 0.000 0.000 0.308 294 S C -0.071 174.536 174.600 0.012 0.000 1.195 294 S CA -0.069 57.759 58.200 -0.620 0.000 0.866 294 S CB 1.321 64.048 63.200 -0.788 0.000 1.254 294 S HN 1.459 nan 8.310 nan 0.000 0.571 295 A N -0.275 122.580 122.820 0.058 0.000 2.308 295 A HA 0.748 5.068 4.320 0.000 0.000 0.217 295 A C 1.073 178.738 177.584 0.135 0.000 1.216 295 A CA 0.308 52.489 52.037 0.240 0.000 0.864 295 A CB -1.041 18.133 19.000 0.290 0.000 0.902 295 A HN 1.445 nan 8.150 nan 0.000 0.499 296 A N -0.116 122.587 122.820 -0.196 0.000 2.520 296 A HA 0.503 4.823 4.320 0.000 0.000 0.245 296 A C 0.595 178.099 177.584 -0.133 0.000 1.072 296 A CA 0.076 51.951 52.037 -0.271 0.000 0.761 296 A CB -0.079 18.545 19.000 -0.627 0.000 1.004 296 A HN 0.457 nan 8.150 nan 0.000 0.499 297 L N 2.080 123.155 121.223 -0.246 0.000 2.766 297 L HA 0.184 4.524 4.340 0.000 0.000 0.242 297 L C 0.905 177.590 176.870 -0.308 0.000 1.136 297 L CA 0.560 55.153 54.840 -0.412 0.000 0.933 297 L CB 0.161 41.898 42.059 -0.538 0.000 1.241 297 L HN 0.919 nan 8.230 nan 0.000 0.522 298 T N -4.855 109.514 114.554 -0.308 0.000 2.883 298 T HA 0.289 4.640 4.350 0.000 0.000 0.296 298 T C -0.444 174.156 174.700 -0.168 0.000 1.117 298 T CA -0.665 61.194 62.100 -0.401 0.000 1.006 298 T CB 2.060 70.431 68.868 -0.828 0.000 1.191 298 T HN 0.078 nan 8.240 nan 0.000 0.508 299 D N -0.193 120.152 120.400 -0.092 0.000 2.738 299 D HA 0.174 4.814 4.640 0.000 0.000 0.246 299 D C 1.051 177.363 176.300 0.021 0.000 1.270 299 D CA -0.494 53.496 54.000 -0.016 0.000 0.833 299 D CB -0.974 39.823 40.800 -0.005 0.000 1.040 299 D HN 0.483 nan 8.370 nan 0.000 0.487 300 c N 0.455 119.047 118.600 -0.013 0.000 2.468 300 c HA 0.335 4.905 4.570 0.000 0.000 0.277 300 c C 1.565 175.682 174.090 0.046 0.000 1.400 300 c CA 0.151 56.484 56.329 0.007 0.000 1.770 300 c CB -1.137 41.333 42.510 -0.067 0.000 1.905 300 c HN 0.588 nan 8.230 nan 0.000 0.519 301 A N 1.545 124.428 122.820 0.106 0.000 2.567 301 A HA 0.137 4.457 4.320 0.000 0.000 0.240 301 A C 0.462 178.056 177.584 0.016 0.000 1.053 301 A CA 0.325 52.429 52.037 0.112 0.000 0.755 301 A CB 0.035 19.148 19.000 0.188 0.000 0.978 301 A HN 0.634 nan 8.150 nan 0.000 0.507 302 K N 2.661 123.046 120.400 -0.026 0.000 2.511 302 K HA -0.026 4.294 4.320 0.000 0.000 0.280 302 K C -0.455 176.119 176.600 -0.043 0.000 1.008 302 K CA 0.293 56.477 56.287 -0.171 0.000 1.050 302 K CB -0.028 32.238 32.500 -0.390 0.000 0.889 302 K HN 0.765 nan 8.250 nan 0.000 0.484 303 W N 2.259 123.529 121.300 -0.050 0.000 2.869 303 W HA -0.270 4.390 4.660 0.000 0.000 0.285 303 W C 0.804 177.228 176.519 -0.159 0.000 1.098 303 W CA 0.496 57.782 57.345 -0.099 0.000 0.571 303 W CB -2.346 27.063 29.460 -0.085 0.000 2.131 303 W HN 0.691 nan 8.180 nan 0.000 1.367 304 L N 1.775 122.952 121.223 -0.076 0.000 2.079 304 L HA -0.151 4.189 4.340 0.000 0.000 0.210 304 L C 1.921 178.592 176.870 -0.332 0.000 1.081 304 L CA 2.635 57.193 54.840 -0.469 0.000 0.752 304 L CB -0.630 41.126 42.059 -0.505 0.000 0.896 304 L HN -0.061 nan 8.230 nan 0.000 0.433 305 N N 0.260 118.832 118.700 -0.213 0.000 2.467 305 N HA 0.189 4.929 4.740 0.000 0.000 0.184 305 N C 0.664 176.014 175.510 -0.267 0.000 1.106 305 N CA 0.916 53.805 53.050 -0.269 0.000 0.892 305 N CB 0.268 38.471 38.487 -0.473 0.000 0.969 305 N HN 0.501 nan 8.380 nan 0.000 0.454 306 G N -0.705 107.984 108.800 -0.185 0.000 2.335 306 G HA2 -0.079 3.881 3.960 0.000 0.000 0.592 306 G HA3 -0.079 3.881 3.960 0.000 0.000 0.592 306 G C -0.959 173.811 174.900 -0.216 0.000 1.442 306 G CA -0.944 44.045 45.100 -0.185 0.000 0.976 306 G HN -0.052 nan 8.290 nan 0.000 0.652 307 V N 1.790 121.431 119.914 -0.456 0.000 2.694 307 V HA 0.232 4.353 4.120 0.000 0.000 0.306 307 V C 1.445 177.309 176.094 -0.382 0.000 1.054 307 V CA 1.604 63.374 62.300 -0.882 0.000 1.161 307 V CB 1.077 32.354 31.823 -0.910 0.000 0.916 307 V HN 1.671 nan 8.190 nan 0.000 0.490 308 N N 2.487 121.086 118.700 -0.167 0.000 2.782 308 N HA -0.184 4.556 4.740 0.000 0.000 0.251 308 N C -0.110 175.427 175.510 0.045 0.000 1.101 308 N CA 1.143 54.219 53.050 0.044 0.000 0.764 308 N CB -0.559 37.916 38.487 -0.021 0.000 1.122 308 N HN 0.821 nan 8.380 nan 0.000 0.561 309 R N -0.724 119.789 120.500 0.021 0.000 2.621 309 R HA 0.684 5.024 4.340 0.000 0.000 0.292 309 R C 0.894 177.141 176.300 -0.088 0.000 0.969 309 R CA -0.292 55.732 56.100 -0.127 0.000 0.887 309 R CB 1.466 31.480 30.300 -0.476 0.000 1.180 309 R HN 0.123 nan 8.270 nan 0.000 0.450 310 G N 0.667 109.440 108.800 -0.045 0.000 2.509 310 G HA2 0.557 4.517 3.960 0.000 0.000 0.269 310 G HA3 0.557 4.517 3.960 0.000 0.000 0.269 310 G C -0.928 173.979 174.900 0.013 0.000 1.416 310 G CA -0.521 44.601 45.100 0.037 0.000 1.052 310 G HN 0.595 nan 8.290 nan 0.000 0.542 311 A N -1.149 121.733 122.820 0.102 0.000 2.317 311 A HA 0.569 4.889 4.320 0.000 0.000 0.327 311 A C 1.204 178.916 177.584 0.212 0.000 1.178 311 A CA -0.606 51.513 52.037 0.137 0.000 0.817 311 A CB 1.179 20.253 19.000 0.122 0.000 1.189 311 A HN 0.645 nan 8.150 nan 0.000 0.489 312 R N 0.857 121.506 120.500 0.249 0.000 2.115 312 R HA -0.143 4.197 4.340 0.000 0.000 0.230 312 R C 1.264 177.651 176.300 0.146 0.000 1.111 312 R CA 1.638 57.865 56.100 0.211 0.000 0.976 312 R CB -0.300 30.123 30.300 0.205 0.000 0.870 312 R HN 0.864 nan 8.270 nan 0.000 0.445 313 Y N 2.620 122.928 120.300 0.013 0.000 2.193 313 Y HA -0.238 4.312 4.550 0.000 0.000 0.285 313 Y C 1.607 177.423 175.900 -0.142 0.000 1.166 313 Y CA 1.907 59.966 58.100 -0.069 0.000 1.181 313 Y CB 0.062 38.471 38.460 -0.086 0.000 0.976 313 Y HN 0.171 nan 8.280 nan 0.000 0.520 314 E N -1.112 119.104 120.200 0.027 0.000 2.496 314 E HA 0.279 4.630 4.350 0.000 0.000 0.202 314 E C 1.024 177.730 176.600 0.177 0.000 1.021 314 E CA 0.296 56.699 56.400 0.005 0.000 1.015 314 E CB -0.127 29.659 29.700 0.143 0.000 1.102 314 E HN 0.339 nan 8.360 nan 0.000 0.452 315 G N 0.700 109.564 108.800 0.107 0.000 2.273 315 G HA2 -0.297 3.663 3.960 0.000 0.000 0.280 315 G HA3 -0.297 3.663 3.960 0.000 0.000 0.280 315 G C 0.550 175.534 174.900 0.140 0.000 1.047 315 G CA 0.200 45.379 45.100 0.133 0.000 0.869 315 G HN 0.656 nan 8.290 nan 0.000 0.502 316 A N -1.062 121.856 122.820 0.163 0.000 2.606 316 A HA 0.702 5.022 4.320 0.000 0.000 0.290 316 A C -0.153 177.587 177.584 0.260 0.000 1.174 316 A CA 0.332 52.473 52.037 0.174 0.000 0.958 316 A CB 0.635 19.729 19.000 0.156 0.000 1.194 316 A HN 1.566 nan 8.150 nan 0.000 0.526 317 Y N -1.635 118.706 120.300 0.069 0.000 2.573 317 Y HA 0.393 4.943 4.550 0.000 0.000 0.328 317 Y C -0.475 175.462 175.900 0.061 0.000 1.170 317 Y CA -0.665 57.474 58.100 0.065 0.000 1.078 317 Y CB 1.078 39.583 38.460 0.074 0.000 1.341 317 Y HN 0.226 nan 8.280 nan 0.000 0.459 318 D N 3.163 123.124 120.400 -0.732 0.000 2.837 318 D HA -0.244 4.396 4.640 0.000 0.000 0.230 318 D C -0.139 176.049 176.300 -0.187 0.000 1.152 318 D CA 1.880 55.569 54.000 -0.518 0.000 0.736 318 D CB -0.936 39.613 40.800 -0.418 0.000 1.084 318 D HN 0.716 nan 8.370 nan 0.000 0.429 319 N N -2.543 116.089 118.700 -0.113 0.000 2.708 319 N HA -0.220 4.520 4.740 0.000 0.000 0.249 319 N C -0.030 175.472 175.510 -0.014 0.000 1.097 319 N CA 1.279 54.303 53.050 -0.043 0.000 0.710 319 N CB -1.475 36.986 38.487 -0.044 0.000 1.032 319 N HN 0.632 nan 8.380 nan 0.000 0.551 320 A N 0.361 123.184 122.820 0.005 0.000 2.302 320 A HA 0.626 4.946 4.320 0.000 0.000 0.285 320 A C -1.767 175.836 177.584 0.032 0.000 1.105 320 A CA -1.022 51.029 52.037 0.023 0.000 0.816 320 A CB 0.620 19.647 19.000 0.045 0.000 1.067 320 A HN 0.046 nan 8.150 nan 0.000 0.489 321 P HA 0.111 nan 4.420 nan 0.000 0.275 321 P C -0.887 176.427 177.300 0.023 0.000 1.228 321 P CA -0.041 63.078 63.100 0.032 0.000 0.786 321 P CB 0.339 32.047 31.700 0.013 0.000 0.927 322 Y N 2.899 123.157 120.300 -0.070 0.000 2.632 322 Y HA 0.027 4.577 4.550 0.000 0.000 0.329 322 Y C 0.982 176.768 175.900 -0.191 0.000 1.174 322 Y CA 0.537 58.568 58.100 -0.114 0.000 1.469 322 Y CB 0.081 38.493 38.460 -0.080 0.000 1.242 322 Y HN 0.265 nan 8.280 nan 0.000 0.540 323 I N 3.924 123.957 120.570 -0.895 0.000 3.136 323 I HA 0.338 4.508 4.170 0.000 0.000 0.262 323 I C 1.129 176.522 176.117 -1.206 0.000 1.132 323 I CA 0.460 61.221 61.300 -0.898 0.000 1.450 323 I CB 0.277 37.691 38.000 -0.977 0.000 1.315 323 I HN 0.743 nan 8.210 nan 0.000 0.460 324 G N -0.216 107.608 108.800 -1.627 0.000 2.660 324 G HA2 0.420 4.380 3.960 0.000 0.000 0.290 324 G HA3 0.420 4.380 3.960 0.000 0.000 0.290 324 G C -1.369 173.233 174.900 -0.496 0.000 1.432 324 G CA -0.315 44.239 45.100 -0.910 0.000 0.807 324 G HN -0.077 nan 8.290 nan 0.000 0.485 325 S N -0.787 114.904 115.700 -0.016 0.000 2.548 325 S HA 0.214 4.684 4.470 0.000 0.000 0.277 325 S C 0.992 175.667 174.600 0.125 0.000 1.315 325 S CA -0.535 57.748 58.200 0.138 0.000 1.050 325 S CB 1.244 64.546 63.200 0.170 0.000 0.918 325 S HN 0.638 nan 8.310 nan 0.000 0.497 326 c N 2.324 121.000 118.600 0.127 0.000 2.464 326 c HA -0.011 4.559 4.570 0.000 0.000 0.278 326 c C 2.769 176.884 174.090 0.041 0.000 1.375 326 c CA 0.047 56.419 56.329 0.070 0.000 1.761 326 c CB -0.935 41.620 42.510 0.074 0.000 1.944 326 c HN 0.977 nan 8.230 nan 0.000 0.509 327 Q N 1.861 121.695 119.800 0.057 0.000 2.047 327 Q HA -0.194 4.146 4.340 0.000 0.000 0.211 327 Q C -0.625 175.408 176.000 0.055 0.000 1.005 327 Q CA 2.541 58.374 55.803 0.051 0.000 0.866 327 Q CB -1.270 27.499 28.738 0.052 0.000 0.938 327 Q HN 0.413 nan 8.270 nan 0.000 0.414 328 P HA -0.108 nan 4.420 nan 0.000 0.221 328 P C 0.390 177.739 177.300 0.083 0.000 1.145 328 P CA 1.183 64.317 63.100 0.056 0.000 0.795 328 P CB -0.024 31.692 31.700 0.027 0.000 0.775 329 L N -2.070 119.162 121.223 0.016 0.000 2.607 329 L HA 0.126 4.467 4.340 0.000 0.000 0.228 329 L C 1.937 178.985 176.870 0.297 0.000 1.123 329 L CA 0.038 54.882 54.840 0.007 0.000 0.890 329 L CB -0.473 41.360 42.059 -0.376 0.000 1.103 329 L HN -0.067 nan 8.230 nan 0.000 0.468 330 L N -0.612 120.725 121.223 0.191 0.000 2.240 330 L HA 0.002 4.342 4.340 0.000 0.000 0.211 330 L C 0.477 177.444 176.870 0.162 0.000 1.106 330 L CA 0.687 55.627 54.840 0.167 0.000 0.793 330 L CB -0.106 42.004 42.059 0.084 0.000 0.927 330 L HN 0.209 nan 8.230 nan 0.000 0.446 331 D N -0.520 119.971 120.400 0.152 0.000 2.391 331 D HA 0.156 4.796 4.640 0.000 0.000 0.245 331 D C 0.620 176.834 176.300 -0.144 0.000 1.069 331 D CA -0.363 53.647 54.000 0.017 0.000 0.831 331 D CB 1.838 42.647 40.800 0.015 0.000 1.204 331 D HN -0.019 nan 8.370 nan 0.000 0.503 332 I N 2.822 123.114 120.570 -0.462 0.000 2.567 332 I HA -0.209 3.961 4.170 0.000 0.000 0.257 332 I C 1.671 177.472 176.117 -0.526 0.000 1.184 332 I CA 1.266 61.944 61.300 -1.038 0.000 1.451 332 I CB 0.187 37.622 38.000 -0.941 0.000 1.089 332 I HN 0.450 nan 8.210 nan 0.000 0.441 333 S N -0.726 114.834 115.700 -0.233 0.000 2.522 333 S HA -0.098 4.372 4.470 0.000 0.000 0.227 333 S C 1.640 176.238 174.600 -0.004 0.000 0.986 333 S CA 0.378 58.520 58.200 -0.097 0.000 0.929 333 S CB -0.178 62.983 63.200 -0.065 0.000 0.769 333 S HN 0.599 nan 8.310 nan 0.000 0.529 334 Q N -0.419 119.410 119.800 0.049 0.000 2.319 334 Q HA 0.165 4.505 4.340 0.000 0.000 0.202 334 Q C -0.745 175.415 176.000 0.267 0.000 0.896 334 Q CA -0.380 55.504 55.803 0.135 0.000 0.942 334 Q CB 0.198 29.011 28.738 0.125 0.000 1.083 334 Q HN 0.567 nan 8.270 nan 0.000 0.510 335 W N 2.519 123.823 121.300 0.006 0.000 2.216 335 W HA 0.083 4.743 4.660 0.000 0.000 0.326 335 W C 0.989 177.531 176.519 0.038 0.000 1.319 335 W CA -1.084 56.271 57.345 0.016 0.000 1.213 335 W CB 0.238 29.736 29.460 0.063 0.000 1.171 335 W HN -0.043 nan 8.180 nan 0.000 0.557 336 S N 1.393 117.230 115.700 0.229 0.000 2.589 336 S HA 0.015 4.485 4.470 0.000 0.000 0.265 336 S C 0.869 175.575 174.600 0.177 0.000 1.342 336 S CA -0.289 58.003 58.200 0.153 0.000 1.005 336 S CB 1.120 64.374 63.200 0.091 0.000 0.909 336 S HN 0.494 nan 8.310 nan 0.000 0.555 337 D N 0.624 121.097 120.400 0.123 0.000 2.178 337 D HA -0.125 4.515 4.640 0.000 0.000 0.201 337 D C 1.725 178.083 176.300 0.097 0.000 0.980 337 D CA 1.571 55.638 54.000 0.111 0.000 0.842 337 D CB -0.294 40.553 40.800 0.079 0.000 0.948 337 D HN 0.890 nan 8.370 nan 0.000 0.472 338 E N -0.337 119.910 120.200 0.077 0.000 2.106 338 E HA -0.211 4.139 4.350 0.000 0.000 0.192 338 E C 1.939 178.547 176.600 0.014 0.000 0.984 338 E CA 0.774 57.197 56.400 0.038 0.000 0.806 338 E CB 0.026 29.743 29.700 0.028 0.000 0.750 338 E HN 0.271 nan 8.360 nan 0.000 0.458 339 H N 0.400 119.442 119.070 -0.047 0.000 2.389 339 H HA 0.032 4.589 4.556 0.000 0.000 0.299 339 H C 1.742 177.047 175.328 -0.038 0.000 1.081 339 H CA 1.693 57.649 56.048 -0.153 0.000 1.345 339 H CB 0.291 29.846 29.762 -0.345 0.000 1.393 339 H HN 0.027 nan 8.280 nan 0.000 0.520 340 K N -1.017 119.494 120.400 0.186 0.000 2.097 340 K HA -0.087 4.233 4.320 0.000 0.000 0.205 340 K C 2.068 178.714 176.600 0.077 0.000 1.050 340 K CA 1.664 58.092 56.287 0.235 0.000 0.938 340 K CB 0.067 32.713 32.500 0.242 0.000 0.718 340 K HN 0.245 nan 8.250 nan 0.000 0.442 341 T N 1.337 115.910 114.554 0.031 0.000 2.737 341 T HA -0.115 4.235 4.350 0.000 0.000 0.265 341 T C 1.204 175.792 174.700 -0.186 0.000 1.038 341 T CA 1.499 63.594 62.100 -0.009 0.000 1.144 341 T CB -0.288 68.594 68.868 0.024 0.000 0.866 341 T HN 0.161 nan 8.240 nan 0.000 0.434 342 D N 0.968 121.232 120.400 -0.228 0.000 2.123 342 D HA -0.082 4.558 4.640 0.000 0.000 0.196 342 D C 2.336 178.466 176.300 -0.282 0.000 0.992 342 D CA 1.286 55.102 54.000 -0.307 0.000 0.833 342 D CB -0.662 39.917 40.800 -0.368 0.000 0.954 342 D HN 0.313 nan 8.370 nan 0.000 0.455 343 T N 0.287 114.678 114.554 -0.272 0.000 2.708 343 T HA -0.182 4.168 4.350 0.000 0.000 0.266 343 T C 1.961 176.644 174.700 -0.028 0.000 1.037 343 T CA 1.440 63.474 62.100 -0.110 0.000 1.146 343 T CB -0.088 68.792 68.868 0.020 0.000 0.865 343 T HN 0.022 nan 8.240 nan 0.000 0.435 344 R N 1.195 121.673 120.500 -0.036 0.000 2.081 344 R HA 0.025 4.365 4.340 0.000 0.000 0.235 344 R C 2.437 178.684 176.300 -0.088 0.000 1.131 344 R CA 1.463 57.557 56.100 -0.011 0.000 0.960 344 R CB -0.214 30.170 30.300 0.141 0.000 0.856 344 R HN 0.315 nan 8.270 nan 0.000 0.436 345 R N -1.382 118.936 120.500 -0.303 0.000 2.081 345 R HA -0.167 4.173 4.340 0.000 0.000 0.235 345 R C 2.110 178.314 176.300 -0.160 0.000 1.131 345 R CA 1.604 57.449 56.100 -0.425 0.000 0.960 345 R CB -0.578 29.332 30.300 -0.651 0.000 0.856 345 R HN 0.272 nan 8.270 nan 0.000 0.436 346 Y N 1.522 121.673 120.300 -0.248 0.000 2.200 346 Y HA -0.129 4.421 4.550 0.000 0.000 0.290 346 Y C 1.941 177.768 175.900 -0.122 0.000 1.137 346 Y CA 0.997 58.990 58.100 -0.178 0.000 1.163 346 Y CB -0.301 38.055 38.460 -0.173 0.000 0.988 346 Y HN -0.067 nan 8.280 nan 0.000 0.518 347 I N -0.059 120.435 120.570 -0.127 0.000 2.142 347 I HA -0.320 3.850 4.170 0.000 0.000 0.240 347 I C 2.322 178.230 176.117 -0.347 0.000 1.078 347 I CA 1.842 63.010 61.300 -0.220 0.000 1.343 347 I CB -0.435 37.380 38.000 -0.308 0.000 1.046 347 I HN 0.244 nan 8.210 nan 0.000 0.405 348 E N 0.788 120.831 120.200 -0.262 0.000 2.077 348 E HA -0.228 4.123 4.350 0.000 0.000 0.193 348 E C 2.314 178.761 176.600 -0.254 0.000 0.989 348 E CA 1.308 57.572 56.400 -0.227 0.000 0.800 348 E CB -0.170 29.488 29.700 -0.071 0.000 0.746 348 E HN 0.524 nan 8.360 nan 0.000 0.452 349 A N 1.130 123.801 122.820 -0.248 0.000 1.933 349 A HA -0.239 4.081 4.320 0.000 0.000 0.218 349 A C 2.028 179.359 177.584 -0.422 0.000 1.175 349 A CA 1.295 53.170 52.037 -0.270 0.000 0.628 349 A CB -0.359 18.514 19.000 -0.211 0.000 0.814 349 A HN 0.180 nan 8.150 nan 0.000 0.444 350 Q N -0.485 118.953 119.800 -0.604 0.000 2.079 350 Q HA -0.070 4.270 4.340 0.000 0.000 0.200 350 Q C 2.084 177.340 176.000 -1.241 0.000 0.974 350 Q CA 1.306 56.472 55.803 -1.061 0.000 0.840 350 Q CB -0.306 27.825 28.738 -1.012 0.000 0.898 350 Q HN 0.681 nan 8.270 nan 0.000 0.430 351 L N 0.766 121.478 121.223 -0.853 0.000 2.012 351 L HA -0.243 4.097 4.340 0.000 0.000 0.210 351 L C 1.883 178.569 176.870 -0.308 0.000 1.073 351 L CA 1.093 55.543 54.840 -0.650 0.000 0.748 351 L CB -0.468 41.294 42.059 -0.494 0.000 0.891 351 L HN 0.209 nan 8.230 nan 0.000 0.431 352 D N 0.151 120.410 120.400 -0.235 0.000 2.097 352 D HA -0.167 4.474 4.640 0.000 0.000 0.195 352 D C 2.224 178.484 176.300 -0.067 0.000 0.989 352 D CA 1.569 55.536 54.000 -0.055 0.000 0.827 352 D CB -0.123 40.685 40.800 0.012 0.000 0.966 352 D HN 0.324 nan 8.370 nan 0.000 0.456 353 A N 0.440 123.162 122.820 -0.163 0.000 1.902 353 A HA -0.160 4.160 4.320 0.000 0.000 0.217 353 A C 1.910 179.433 177.584 -0.102 0.000 1.181 353 A CA 1.074 52.973 52.037 -0.230 0.000 0.623 353 A CB -0.788 18.069 19.000 -0.237 0.000 0.818 353 A HN 0.127 nan 8.150 nan 0.000 0.443 354 F N 0.097 120.031 119.950 -0.026 0.000 2.293 354 F HA 0.045 4.572 4.527 0.000 0.000 0.297 354 F C 2.266 178.171 175.800 0.174 0.000 1.089 354 F CA 0.675 58.728 58.000 0.088 0.000 1.377 354 F CB -0.799 38.242 39.000 0.067 0.000 1.051 354 F HN 0.308 nan 8.300 nan 0.000 0.511 355 E N -1.192 119.210 120.200 0.335 0.000 2.347 355 E HA -0.207 4.143 4.350 0.000 0.000 0.196 355 E C 1.670 178.367 176.600 0.161 0.000 1.008 355 E CA 0.385 56.956 56.400 0.285 0.000 0.852 355 E CB -0.307 29.557 29.700 0.274 0.000 0.783 355 E HN 0.387 nan 8.360 nan 0.000 0.505 356 Y N 1.760 121.972 120.300 -0.146 0.000 2.421 356 Y HA -0.173 4.377 4.550 0.000 0.000 0.292 356 Y C 1.826 177.647 175.900 -0.132 0.000 1.136 356 Y CA 1.373 59.282 58.100 -0.318 0.000 1.255 356 Y CB -0.107 37.821 38.460 -0.887 0.000 0.991 356 Y HN 0.040 nan 8.280 nan 0.000 0.552 357 T N -4.759 109.814 114.554 0.031 0.000 2.121 357 T HA 0.369 4.719 4.350 0.000 0.000 0.197 357 T C 1.811 176.592 174.700 0.135 0.000 0.822 357 T CA 0.047 62.179 62.100 0.052 0.000 1.195 357 T CB -0.274 68.669 68.868 0.125 0.000 3.009 357 T HN -0.010 nan 8.240 nan 0.000 0.449 358 G N -0.116 108.804 108.800 0.199 0.000 2.744 358 G HA2 0.476 4.436 3.960 0.000 0.000 0.211 358 G HA3 0.476 4.436 3.960 0.000 0.000 0.211 358 G C 0.848 175.831 174.900 0.137 0.000 1.143 358 G CA 0.355 45.573 45.100 0.197 0.000 0.788 358 G HN 1.455 nan 8.290 nan 0.000 0.534 359 G N -1.093 107.810 108.800 0.172 0.000 2.331 359 G HA2 0.215 4.175 3.960 0.000 0.000 0.479 359 G HA3 0.215 4.175 3.960 0.000 0.000 0.479 359 G C -0.986 174.034 174.900 0.200 0.000 1.262 359 G CA -0.401 44.756 45.100 0.096 0.000 1.029 359 G HN 0.866 nan 8.290 nan 0.000 0.487 360 W N -1.494 119.870 121.300 0.106 0.000 3.118 360 W HA 0.685 5.345 4.660 0.000 0.000 0.328 360 W C -1.241 175.474 176.519 0.327 0.000 1.239 360 W CA -1.163 56.300 57.345 0.197 0.000 1.176 360 W CB 1.414 31.098 29.460 0.374 0.000 1.433 360 W HN 0.929 nan 8.180 nan 0.000 0.562 361 V N 2.772 123.174 119.914 0.813 0.000 2.462 361 V HA 0.190 4.310 4.120 0.000 0.000 0.288 361 V C -0.647 175.828 176.094 0.636 0.000 1.020 361 V CA -0.580 62.068 62.300 0.581 0.000 0.857 361 V CB 1.199 33.185 31.823 0.271 0.000 1.013 361 V HN 0.488 nan 8.190 nan 0.000 0.431 362 F N 4.902 125.097 119.950 0.408 0.000 2.484 362 F HA 0.346 4.873 4.527 0.000 0.000 0.360 362 F C 0.042 175.862 175.800 0.032 0.000 1.101 362 F CA 0.046 57.917 58.000 -0.216 0.000 1.251 362 F CB 0.667 39.610 39.000 -0.096 0.000 1.132 362 F HN 0.629 nan 8.300 nan 0.000 0.570 363 W N 8.462 129.440 121.300 -0.537 0.000 2.283 363 W HA 0.471 5.131 4.660 -0.000 0.000 0.317 363 W C -1.119 175.348 176.519 -0.088 0.000 1.042 363 W CA -0.378 56.931 57.345 -0.061 0.000 1.348 363 W CB 1.179 30.766 29.460 0.212 0.000 1.216 363 W HN 0.572 nan 8.180 nan 0.000 0.404 364 S N 4.861 120.601 115.700 0.066 0.000 2.720 364 S HA 0.277 4.747 4.470 0.000 0.000 0.287 364 S C 0.465 175.150 174.600 0.142 0.000 1.168 364 S CA -0.739 57.311 58.200 -0.250 0.000 0.832 364 S CB 0.477 63.146 63.200 -0.886 0.000 1.166 364 S HN 0.659 nan 8.310 nan 0.000 0.493 365 W N 2.567 123.723 121.300 -0.239 0.000 2.335 365 W HA 0.033 4.694 4.660 0.000 0.000 0.311 365 W C 0.371 176.757 176.519 -0.222 0.000 1.213 365 W CA 1.517 58.704 57.345 -0.262 0.000 1.274 365 W CB -0.038 29.157 29.460 -0.442 0.000 1.148 365 W HN 0.685 nan 8.180 nan 0.000 0.498 366 K N 0.038 120.200 120.400 -0.397 0.000 2.532 366 K HA 0.468 4.788 4.320 0.000 0.000 0.265 366 K C -0.989 175.513 176.600 -0.163 0.000 0.948 366 K CA -0.528 55.440 56.287 -0.532 0.000 0.842 366 K CB 1.951 33.886 32.500 -0.941 0.000 1.392 366 K HN -0.094 nan 8.250 nan 0.000 0.436 367 T N -2.173 112.352 114.554 -0.048 0.000 2.901 367 T HA 0.306 4.656 4.350 0.000 0.000 0.293 367 T C 0.512 175.333 174.700 0.202 0.000 1.084 367 T CA -0.842 61.380 62.100 0.204 0.000 1.008 367 T CB 1.907 70.895 68.868 0.201 0.000 1.170 367 T HN 0.676 nan 8.240 nan 0.000 0.509 368 E N 1.046 121.428 120.200 0.304 0.000 2.047 368 E HA -0.085 4.265 4.350 0.000 0.000 0.191 368 E C 0.509 177.173 176.600 0.107 0.000 0.987 368 E CA 1.506 58.035 56.400 0.216 0.000 0.799 368 E CB -0.014 29.804 29.700 0.197 0.000 0.752 368 E HN 0.788 nan 8.360 nan 0.000 0.449 369 N N -1.544 117.221 118.700 0.107 0.000 2.423 369 N HA 0.138 4.878 4.740 0.000 0.000 0.262 369 N C -1.113 174.467 175.510 0.116 0.000 1.467 369 N CA -0.053 53.044 53.050 0.077 0.000 0.847 369 N CB 0.433 38.952 38.487 0.052 0.000 1.394 369 N HN -0.001 nan 8.380 nan 0.000 0.495 370 A N 1.590 124.520 122.820 0.184 0.000 2.511 370 A HA 0.563 4.883 4.320 0.000 0.000 0.340 370 A C -1.482 176.297 177.584 0.325 0.000 1.396 370 A CA -1.295 50.926 52.037 0.307 0.000 0.887 370 A CB 1.076 20.338 19.000 0.436 0.000 1.145 370 A HN 0.095 nan 8.150 nan 0.000 0.497 371 P HA -0.211 nan 4.420 nan 0.000 0.216 371 P C 0.794 178.218 177.300 0.207 0.000 1.150 371 P CA 1.350 64.516 63.100 0.110 0.000 0.837 371 P CB 0.331 31.983 31.700 -0.080 0.000 0.786 372 E N -1.382 119.014 120.200 0.326 0.000 2.268 372 E HA -0.142 4.208 4.350 0.000 0.000 0.195 372 E C 0.900 177.469 176.600 -0.052 0.000 0.995 372 E CA 0.878 57.368 56.400 0.151 0.000 0.836 372 E CB -0.394 29.272 29.700 -0.057 0.000 0.763 372 E HN 0.455 nan 8.360 nan 0.000 0.491 373 W N 0.154 121.659 121.300 0.341 0.000 2.966 373 W HA 0.257 4.917 4.660 0.000 0.000 0.406 373 W C 0.253 176.983 176.519 0.352 0.000 1.027 373 W CA -0.381 57.185 57.345 0.369 0.000 1.930 373 W CB 0.888 30.627 29.460 0.464 0.000 1.144 373 W HN -0.234 nan 8.180 nan 0.000 0.626 374 S N 0.615 116.561 115.700 0.411 0.000 2.640 374 S HA 0.187 4.657 4.470 0.000 0.000 0.320 374 S C 0.348 174.909 174.600 -0.066 0.000 1.097 374 S CA -0.718 57.566 58.200 0.140 0.000 1.092 374 S CB 0.277 63.454 63.200 -0.038 0.000 0.988 374 S HN 0.189 nan 8.310 nan 0.000 0.470 375 F N 4.781 124.541 119.950 -0.317 0.000 2.126 375 F HA -0.117 4.410 4.527 0.000 0.000 0.299 375 F C 2.239 177.562 175.800 -0.795 0.000 1.096 375 F CA 1.935 59.484 58.000 -0.752 0.000 1.255 375 F CB -0.104 38.546 39.000 -0.584 0.000 0.997 375 F HN 0.732 nan 8.300 nan 0.000 0.479 376 Q N -0.580 118.762 119.800 -0.764 0.000 2.030 376 Q HA -0.202 4.138 4.340 0.000 0.000 0.204 376 Q C 2.147 177.497 176.000 -1.084 0.000 0.986 376 Q CA 2.450 57.559 55.803 -1.157 0.000 0.843 376 Q CB -0.648 27.378 28.738 -1.188 0.000 0.904 376 Q HN 0.375 nan 8.270 nan 0.000 0.420 377 T N 1.644 115.827 114.554 -0.618 0.000 2.708 377 T HA -0.127 4.223 4.350 0.000 0.000 0.266 377 T C 1.933 176.422 174.700 -0.351 0.000 1.037 377 T CA 1.014 62.888 62.100 -0.377 0.000 1.146 377 T CB -0.251 68.476 68.868 -0.234 0.000 0.865 377 T HN 0.158 nan 8.240 nan 0.000 0.435 378 L N 0.556 121.553 121.223 -0.376 0.000 2.093 378 L HA -0.100 4.240 4.340 0.000 0.000 0.208 378 L C 2.936 179.629 176.870 -0.296 0.000 1.085 378 L CA 1.119 55.788 54.840 -0.284 0.000 0.755 378 L CB -0.977 40.942 42.059 -0.233 0.000 0.904 378 L HN 0.268 nan 8.230 nan 0.000 0.435 379 T N -1.368 112.873 114.554 -0.522 0.000 2.737 379 T HA -0.168 4.182 4.350 0.000 0.000 0.265 379 T C 1.736 176.372 174.700 -0.106 0.000 1.038 379 T CA 1.251 63.118 62.100 -0.389 0.000 1.144 379 T CB -0.252 68.260 68.868 -0.593 0.000 0.866 379 T HN 0.172 nan 8.240 nan 0.000 0.434 380 Y N 1.857 122.047 120.300 -0.184 0.000 2.352 380 Y HA 0.072 4.622 4.550 0.000 0.000 0.292 380 Y C 2.242 178.069 175.900 -0.122 0.000 1.136 380 Y CA -0.195 57.823 58.100 -0.137 0.000 1.227 380 Y CB -0.754 37.616 38.460 -0.150 0.000 0.991 380 Y HN 0.277 nan 8.280 nan 0.000 0.545 381 N N -0.518 118.178 118.700 -0.008 0.000 2.322 381 N HA 0.065 4.805 4.740 0.000 0.000 0.194 381 N C 1.339 176.830 175.510 -0.032 0.000 1.126 381 N CA 0.847 53.867 53.050 -0.050 0.000 0.845 381 N CB 0.286 38.691 38.487 -0.137 0.000 0.976 381 N HN 0.458 nan 8.380 nan 0.000 0.475 382 G N 1.103 109.895 108.800 -0.013 0.000 2.153 382 G HA2 -0.257 3.703 3.960 0.000 0.000 0.252 382 G HA3 -0.257 3.703 3.960 0.000 0.000 0.252 382 G C 0.766 175.667 174.900 0.003 0.000 0.994 382 G CA 0.172 45.274 45.100 0.003 0.000 0.698 382 G HN 0.352 nan 8.290 nan 0.000 0.521 383 L N -1.753 119.460 121.223 -0.015 0.000 2.463 383 L HA 0.456 4.796 4.340 0.000 0.000 0.219 383 L C 1.106 177.950 176.870 -0.043 0.000 1.088 383 L CA -0.069 54.772 54.840 0.001 0.000 0.849 383 L CB 0.179 42.256 42.059 0.031 0.000 1.012 383 L HN 0.213 nan 8.230 nan 0.000 0.468 384 F N 2.275 122.097 119.950 -0.214 0.000 2.410 384 F HA 0.428 4.955 4.527 0.000 0.000 0.349 384 F C -2.075 173.612 175.800 -0.189 0.000 1.117 384 F CA -3.208 54.615 58.000 -0.295 0.000 1.104 384 F CB 0.810 39.411 39.000 -0.664 0.000 1.122 384 F HN -0.277 nan 8.300 nan 0.000 0.483 385 P HA 0.013 nan 4.420 nan 0.000 0.264 385 P C -1.500 175.927 177.300 0.212 0.000 1.183 385 P CA 0.248 63.387 63.100 0.066 0.000 0.763 385 P CB 0.586 32.286 31.700 0.001 0.000 0.807 386 Q N 3.978 123.862 119.800 0.140 0.000 2.309 386 Q HA 0.380 4.720 4.340 0.000 0.000 0.254 386 Q C -2.617 173.449 176.000 0.111 0.000 0.938 386 Q CA -2.012 53.884 55.803 0.154 0.000 0.789 386 Q CB 0.895 29.711 28.738 0.131 0.000 1.313 386 Q HN 0.243 nan 8.270 nan 0.000 0.438 387 P HA 0.000 nan 4.420 nan 0.000 0.271 387 P C 0.797 178.220 177.300 0.204 0.000 1.233 387 P CA -0.175 63.020 63.100 0.157 0.000 0.789 387 P CB 0.682 32.458 31.700 0.127 0.000 0.951 388 V N -1.269 118.821 119.914 0.294 0.000 3.026 388 V HA -0.150 3.970 4.120 0.000 0.000 0.265 388 V C 1.696 177.953 176.094 0.273 0.000 1.121 388 V CA 2.074 64.608 62.300 0.391 0.000 1.142 388 V CB -2.280 29.930 31.823 0.644 0.000 0.730 388 V HN 0.732 nan 8.190 nan 0.000 0.503 389 T N -2.781 111.895 114.554 0.203 0.000 3.100 389 T HA 0.082 4.433 4.350 0.000 0.000 0.253 389 T C 0.583 175.335 174.700 0.087 0.000 1.118 389 T CA 0.349 62.536 62.100 0.144 0.000 1.058 389 T CB -0.469 68.477 68.868 0.130 0.000 0.953 389 T HN 0.543 nan 8.240 nan 0.000 0.515 390 D N 1.940 122.387 120.400 0.079 0.000 2.455 390 D HA 0.136 4.776 4.640 0.000 0.000 0.241 390 D C -0.128 176.177 176.300 0.010 0.000 1.138 390 D CA 0.116 54.139 54.000 0.039 0.000 0.877 390 D CB 0.511 41.335 40.800 0.040 0.000 1.187 390 D HN 0.027 nan 8.370 nan 0.000 0.451 391 R N 3.382 123.874 120.500 -0.014 0.000 2.514 391 R HA 0.168 4.508 4.340 0.000 0.000 0.296 391 R C 0.164 176.406 176.300 -0.096 0.000 1.012 391 R CA -0.445 55.636 56.100 -0.031 0.000 0.897 391 R CB 1.351 31.640 30.300 -0.018 0.000 1.184 391 R HN 0.610 nan 8.270 nan 0.000 0.440 392 Q N 0.891 120.599 119.800 -0.153 0.000 2.398 392 Q HA 0.198 4.538 4.340 0.000 0.000 0.204 392 Q C -0.381 175.142 176.000 -0.795 0.000 0.932 392 Q CA 1.001 56.538 55.803 -0.444 0.000 0.916 392 Q CB 0.406 28.840 28.738 -0.507 0.000 1.024 392 Q HN 0.343 nan 8.270 nan 0.000 0.504 393 F N 0.951 120.868 119.950 -0.055 0.000 2.622 393 F HA 0.343 4.870 4.527 0.000 0.000 0.338 393 F C -2.333 173.425 175.800 -0.070 0.000 1.334 393 F CA -2.670 55.294 58.000 -0.061 0.000 1.179 393 F CB 0.894 39.853 39.000 -0.069 0.000 1.471 393 F HN -0.163 nan 8.300 nan 0.000 0.576 394 P HA 0.031 nan 4.420 nan 0.000 0.268 394 P C 0.283 177.575 177.300 -0.013 0.000 1.205 394 P CA 0.155 63.252 63.100 -0.006 0.000 0.771 394 P CB 0.604 32.289 31.700 -0.025 0.000 0.858 395 N N 1.549 120.225 118.700 -0.041 0.000 2.714 395 N HA -0.195 4.545 4.740 0.000 0.000 0.253 395 N C 0.524 175.964 175.510 -0.116 0.000 1.024 395 N CA 0.653 53.651 53.050 -0.086 0.000 0.726 395 N CB -1.179 37.272 38.487 -0.060 0.000 0.908 395 N HN 0.508 nan 8.380 nan 0.000 0.542 396 Q N -1.293 118.428 119.800 -0.131 0.000 2.311 396 Q HA 0.060 4.400 4.340 0.000 0.000 0.203 396 Q C 1.381 177.235 176.000 -0.244 0.000 0.954 396 Q CA 1.509 57.226 55.803 -0.143 0.000 0.885 396 Q CB 0.225 28.888 28.738 -0.125 0.000 0.963 396 Q HN 0.703 nan 8.270 nan 0.000 0.471 397 c N -1.246 117.106 118.600 -0.414 0.000 2.700 397 c HA 0.289 4.859 4.570 0.000 0.000 0.297 397 c C 1.415 175.105 174.090 -0.667 0.000 1.293 397 c CA 0.229 56.146 56.329 -0.687 0.000 1.756 397 c CB -0.221 41.438 42.510 -1.420 0.000 2.210 397 c HN 0.686 nan 8.230 nan 0.000 0.553 398 G N 1.291 109.769 108.800 -0.536 0.000 2.256 398 G HA2 -0.237 3.723 3.960 0.000 0.000 0.272 398 G HA3 -0.237 3.723 3.960 0.000 0.000 0.272 398 G C -0.256 174.373 174.900 -0.452 0.000 1.076 398 G CA -0.363 44.535 45.100 -0.337 0.000 0.882 398 G HN 0.345 nan 8.290 nan 0.000 0.497 399 F N 1.177 120.826 119.950 -0.500 0.000 2.506 399 F HA 0.453 4.981 4.527 0.000 0.000 0.351 399 F C 1.500 177.070 175.800 -0.384 0.000 1.136 399 F CA -0.230 57.248 58.000 -0.871 0.000 1.298 399 F CB 0.573 38.736 39.000 -1.394 0.000 1.145 399 F HN 0.262 nan 8.300 nan 0.000 0.593 400 H N 0.000 119.267 119.070 0.329 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 0.328 0.000 1.023 400 H CB 0.000 29.968 29.762 0.344 0.000 1.292 400 H HN 0.000 nan 8.280 nan 0.000 0.496