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 2ou4_1_C DATA FIRST_RESID 2 DATA SEQUENCE NKVGMFYTYW STEWMVDFPA TAKRIAGLGF DLMEISLGEF HNLSDAKKRE DATA SEQUENCE LKAVADDLGL TVMCCIGLKS EYDFASPDKS VRDAGTEYVK RLLDDCHLLG DATA SEQUENCE APVFAGLTFC AWPQSPPLDM KDKRPYVDRA IESVRRVIKV AEDYGIIYAL DATA SEQUENCE EVVNRFEQWL CNDAKEAIAF ADAVDSPACK VQLDTFHMNI EETSFRDAIL DATA SEQUENCE ACKGKMGHFH LGEANRLPPG EGRLPWDEIF GALKEIGYDG TIVMEPFMRK DATA SEQUENCE GGSVSRAVGV WRDMSNGATD EEMDERARRS LQFVRDKLA 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.533 175.510 0.039 0.000 1.280 2 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 2 N CB 0.000 38.514 38.487 0.044 0.000 1.341 3 K N 1.423 121.854 120.400 0.052 0.000 2.338 3 K HA 0.299 4.618 4.320 -0.001 0.000 0.290 3 K C -0.112 176.577 176.600 0.149 0.000 1.069 3 K CA -0.227 56.110 56.287 0.083 0.000 0.941 3 K CB 1.018 33.562 32.500 0.075 0.000 1.023 3 K HN 0.156 nan 8.250 nan 0.000 0.477 4 V N 3.000 123.007 119.914 0.155 0.000 2.383 4 V HA 0.367 4.486 4.120 -0.001 0.000 0.275 4 V C 0.759 177.052 176.094 0.332 0.000 1.036 4 V CA -0.595 61.839 62.300 0.223 0.000 0.889 4 V CB 1.252 33.164 31.823 0.150 0.000 0.985 4 V HN 0.922 nan 8.190 nan 0.000 0.459 5 G N 3.703 112.714 108.800 0.351 0.000 2.788 5 G HA2 0.729 4.689 3.960 -0.001 0.000 0.293 5 G HA3 0.729 4.689 3.960 -0.001 0.000 0.293 5 G C -1.186 173.755 174.900 0.068 0.000 1.305 5 G CA -0.845 44.435 45.100 0.300 0.000 1.005 5 G HN 0.559 nan 8.290 nan 0.000 0.496 6 M N 0.381 119.742 119.600 -0.397 0.000 2.393 6 M HA 0.660 5.139 4.480 -0.001 0.000 0.316 6 M C -1.427 174.707 176.300 -0.277 0.000 1.087 6 M CA -1.467 53.426 55.300 -0.680 0.000 0.937 6 M CB 1.548 33.196 32.600 -1.586 0.000 1.668 6 M HN 0.323 nan 8.290 nan 0.000 0.438 7 F N 5.226 124.980 119.950 -0.327 0.000 2.484 7 F HA 0.162 4.688 4.527 -0.001 0.000 0.360 7 F C 0.674 176.418 175.800 -0.093 0.000 1.101 7 F CA 0.378 58.287 58.000 -0.152 0.000 1.251 7 F CB 0.628 39.472 39.000 -0.259 0.000 1.132 7 F HN 0.758 nan 8.300 nan 0.000 0.570 8 Y N 1.804 121.691 120.300 -0.689 0.000 2.384 8 Y HA -0.082 4.467 4.550 -0.001 0.000 0.289 8 Y C 1.548 177.338 175.900 -0.183 0.000 1.152 8 Y CA 1.180 59.059 58.100 -0.367 0.000 1.258 8 Y CB -1.697 36.553 38.460 -0.350 0.000 0.979 8 Y HN 0.497 nan 8.280 nan 0.000 0.549 9 T N -3.055 111.084 114.554 -0.693 0.000 3.284 9 T HA 0.062 4.412 4.350 -0.001 0.000 0.249 9 T C 1.022 175.583 174.700 -0.232 0.000 0.944 9 T CA -0.361 61.441 62.100 -0.497 0.000 0.919 9 T CB -1.238 67.352 68.868 -0.463 0.000 1.089 9 T HN 0.630 nan 8.240 nan 0.000 0.576 10 Y N 0.535 120.583 120.300 -0.419 0.000 2.163 10 Y HA -0.054 4.496 4.550 -0.001 0.000 0.288 10 Y C 1.783 177.316 175.900 -0.611 0.000 1.136 10 Y CA 1.120 58.818 58.100 -0.670 0.000 1.147 10 Y CB 0.028 37.816 38.460 -1.120 0.000 0.987 10 Y HN 0.336 nan 8.280 nan 0.000 0.509 11 W N -0.625 120.531 121.300 -0.241 0.000 2.630 11 W HA 0.152 4.811 4.660 -0.001 0.000 0.271 11 W C 1.192 177.574 176.519 -0.228 0.000 1.244 11 W CA 0.627 57.799 57.345 -0.289 0.000 1.353 11 W CB -0.705 28.651 29.460 -0.173 0.000 1.080 11 W HN -0.066 nan 8.180 nan 0.000 0.594 12 S N 0.614 116.319 115.700 0.008 0.000 2.610 12 S HA 0.200 4.670 4.470 -0.001 0.000 0.273 12 S C 0.995 175.500 174.600 -0.158 0.000 1.274 12 S CA 0.036 58.191 58.200 -0.075 0.000 1.023 12 S CB 1.390 64.533 63.200 -0.096 0.000 0.962 12 S HN 0.132 nan 8.310 nan 0.000 0.523 13 T N 0.508 114.975 114.554 -0.145 0.000 3.134 13 T HA 0.401 4.750 4.350 -0.001 0.000 0.260 13 T C -0.181 174.382 174.700 -0.228 0.000 1.027 13 T CA -0.390 61.599 62.100 -0.184 0.000 0.913 13 T CB -0.026 68.767 68.868 -0.125 0.000 1.046 13 T HN 0.472 nan 8.240 nan 0.000 0.553 14 E N -0.094 119.980 120.200 -0.211 0.000 2.317 14 E HA 0.287 4.636 4.350 -0.001 0.000 0.270 14 E C -0.502 176.022 176.600 -0.127 0.000 0.885 14 E CA -0.796 55.514 56.400 -0.149 0.000 0.760 14 E CB 1.327 31.026 29.700 -0.001 0.000 1.227 14 E HN 0.339 nan 8.360 nan 0.000 0.434 15 W N 0.768 122.152 121.300 0.140 0.000 2.402 15 W HA -0.045 4.615 4.660 -0.001 0.000 0.286 15 W C 1.204 177.940 176.519 0.361 0.000 1.221 15 W CA 0.054 57.556 57.345 0.262 0.000 1.257 15 W CB 0.151 29.804 29.460 0.322 0.000 1.120 15 W HN 0.310 nan 8.180 nan 0.000 0.551 16 M N 1.223 121.099 119.600 0.459 0.000 2.188 16 M HA 0.415 4.895 4.480 -0.001 0.000 0.357 16 M C -0.323 176.078 176.300 0.170 0.000 1.204 16 M CA -1.081 54.451 55.300 0.387 0.000 1.095 16 M CB 0.494 33.289 32.600 0.325 0.000 1.604 16 M HN -0.113 nan 8.290 nan 0.000 0.464 17 V N 1.139 121.045 119.914 -0.013 0.000 3.165 17 V HA 0.624 4.744 4.120 -0.001 0.000 0.309 17 V C -0.986 175.030 176.094 -0.129 0.000 1.267 17 V CA -0.984 61.227 62.300 -0.149 0.000 1.067 17 V CB 1.874 33.540 31.823 -0.262 0.000 1.082 17 V HN 0.756 nan 8.190 nan 0.000 0.451 18 D N 0.280 120.641 120.400 -0.066 0.000 2.483 18 D HA 0.290 4.929 4.640 -0.001 0.000 0.220 18 D C 0.736 177.060 176.300 0.039 0.000 1.173 18 D CA -0.143 53.883 54.000 0.043 0.000 0.964 18 D CB -0.005 40.804 40.800 0.015 0.000 1.046 18 D HN 0.481 nan 8.370 nan 0.000 0.517 19 F N 2.721 122.743 119.950 0.120 0.000 2.091 19 F HA -0.136 4.390 4.527 -0.001 0.000 0.299 19 F C -0.543 175.295 175.800 0.063 0.000 1.103 19 F CA 1.129 59.194 58.000 0.108 0.000 1.228 19 F CB -1.481 37.607 39.000 0.146 0.000 0.984 19 F HN 0.392 nan 8.300 nan 0.000 0.477 20 P HA -0.192 nan 4.420 nan 0.000 0.214 20 P C 1.570 178.910 177.300 0.067 0.000 1.163 20 P CA 2.317 65.496 63.100 0.131 0.000 0.883 20 P CB -0.229 31.533 31.700 0.103 0.000 0.788 21 A N -0.951 121.891 122.820 0.037 0.000 1.883 21 A HA -0.215 4.105 4.320 -0.001 0.000 0.217 21 A C 2.274 179.821 177.584 -0.061 0.000 1.186 21 A CA 2.617 54.639 52.037 -0.025 0.000 0.624 21 A CB -1.985 16.985 19.000 -0.049 0.000 0.822 21 A HN 0.165 nan 8.150 nan 0.000 0.444 22 T N 0.227 114.756 114.554 -0.042 0.000 2.746 22 T HA -0.022 4.328 4.350 -0.001 0.000 0.267 22 T C 2.182 176.895 174.700 0.022 0.000 1.039 22 T CA 1.550 63.624 62.100 -0.043 0.000 1.142 22 T CB -0.432 68.436 68.868 0.001 0.000 0.866 22 T HN 0.615 nan 8.240 nan 0.000 0.444 23 A N 1.596 124.448 122.820 0.055 0.000 1.933 23 A HA -0.110 4.209 4.320 -0.001 0.000 0.218 23 A C 2.249 179.861 177.584 0.046 0.000 1.175 23 A CA 1.495 53.570 52.037 0.063 0.000 0.628 23 A CB -0.370 18.673 19.000 0.072 0.000 0.814 23 A HN 0.462 nan 8.150 nan 0.000 0.444 24 K N -0.935 119.476 120.400 0.019 0.000 2.103 24 K HA -0.061 4.258 4.320 -0.001 0.000 0.204 24 K C 2.361 178.961 176.600 0.000 0.000 1.052 24 K CA 1.173 57.466 56.287 0.009 0.000 0.945 24 K CB -0.130 32.364 32.500 -0.009 0.000 0.722 24 K HN 0.402 nan 8.250 nan 0.000 0.443 25 R N 1.067 121.533 120.500 -0.057 0.000 2.073 25 R HA -0.059 4.280 4.340 -0.001 0.000 0.234 25 R C 2.153 178.510 176.300 0.095 0.000 1.134 25 R CA 1.316 57.358 56.100 -0.098 0.000 0.952 25 R CB -0.159 29.877 30.300 -0.440 0.000 0.850 25 R HN 0.134 nan 8.270 nan 0.000 0.433 26 I N 0.299 120.968 120.570 0.165 0.000 2.394 26 I HA -0.181 3.989 4.170 -0.001 0.000 0.251 26 I C 2.430 178.706 176.117 0.266 0.000 1.136 26 I CA 0.985 62.433 61.300 0.248 0.000 1.425 26 I CB -0.230 37.829 38.000 0.099 0.000 1.079 26 I HN 0.250 nan 8.210 nan 0.000 0.425 27 A N 0.906 123.823 122.820 0.163 0.000 1.897 27 A HA -0.046 4.274 4.320 -0.001 0.000 0.215 27 A C 2.442 180.103 177.584 0.128 0.000 1.181 27 A CA 1.573 53.694 52.037 0.140 0.000 0.620 27 A CB -1.318 17.732 19.000 0.083 0.000 0.821 27 A HN 0.423 nan 8.150 nan 0.000 0.443 28 G N -0.215 108.649 108.800 0.106 0.000 2.448 28 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.219 28 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.219 28 G C 1.386 176.349 174.900 0.106 0.000 1.127 28 G CA 0.936 46.085 45.100 0.081 0.000 0.766 28 G HN 0.448 nan 8.290 nan 0.000 0.552 29 L N -0.165 121.171 121.223 0.189 0.000 2.478 29 L HA 0.220 4.560 4.340 -0.001 0.000 0.223 29 L C 2.155 179.053 176.870 0.047 0.000 1.140 29 L CA 0.657 55.612 54.840 0.193 0.000 0.842 29 L CB 0.025 42.330 42.059 0.410 0.000 0.953 29 L HN 0.408 nan 8.230 nan 0.000 0.452 30 G N -1.064 107.769 108.800 0.055 0.000 2.184 30 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.206 30 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.206 30 G C 0.155 174.994 174.900 -0.101 0.000 0.995 30 G CA -0.659 44.403 45.100 -0.063 0.000 0.651 30 G HN 0.102 nan 8.290 nan 0.000 0.511 31 F N 1.713 121.673 119.950 0.017 0.000 2.496 31 F HA 0.368 4.894 4.527 -0.001 0.000 0.344 31 F C 1.473 177.286 175.800 0.022 0.000 1.155 31 F CA 0.623 58.633 58.000 0.017 0.000 1.302 31 F CB 0.650 39.663 39.000 0.022 0.000 1.159 31 F HN -0.015 nan 8.300 nan 0.000 0.595 32 D N 0.797 121.324 120.400 0.212 0.000 2.392 32 D HA 0.088 4.728 4.640 -0.001 0.000 0.206 32 D C 0.070 176.447 176.300 0.128 0.000 1.046 32 D CA 0.621 54.697 54.000 0.126 0.000 0.865 32 D CB 0.957 41.807 40.800 0.083 0.000 0.969 32 D HN 0.075 nan 8.370 nan 0.000 0.509 33 L N 0.573 121.901 121.223 0.175 0.000 2.415 33 L HA 0.563 4.902 4.340 -0.001 0.000 0.256 33 L C -1.913 175.004 176.870 0.078 0.000 1.010 33 L CA -0.626 54.283 54.840 0.116 0.000 0.826 33 L CB 2.738 44.872 42.059 0.125 0.000 1.405 33 L HN -0.143 nan 8.230 nan 0.000 0.410 34 M N 3.118 122.735 119.600 0.028 0.000 2.267 34 M HA 0.396 4.876 4.480 -0.001 0.000 0.289 34 M C -1.586 174.699 176.300 -0.025 0.000 1.043 34 M CA -0.417 54.872 55.300 -0.018 0.000 0.928 34 M CB 2.104 34.694 32.600 -0.016 0.000 1.613 34 M HN 0.738 nan 8.290 nan 0.000 0.450 35 E N 6.310 126.501 120.200 -0.016 0.000 2.133 35 E HA 0.602 4.952 4.350 -0.001 0.000 0.274 35 E C -1.459 175.021 176.600 -0.199 0.000 0.930 35 E CA -0.720 55.681 56.400 0.000 0.000 0.770 35 E CB 1.166 31.032 29.700 0.277 0.000 1.104 35 E HN 0.731 nan 8.360 nan 0.000 0.403 36 I N 0.885 121.298 120.570 -0.262 0.000 2.693 36 I HA 0.535 4.704 4.170 -0.001 0.000 0.303 36 I C -0.130 175.817 176.117 -0.284 0.000 1.025 36 I CA -0.991 59.950 61.300 -0.599 0.000 1.086 36 I CB 2.060 39.645 38.000 -0.691 0.000 1.268 36 I HN 0.350 nan 8.210 nan 0.000 0.440 37 S N 3.886 119.501 115.700 -0.143 0.000 2.565 37 S HA 0.410 4.880 4.470 -0.001 0.000 0.276 37 S C 0.557 175.204 174.600 0.079 0.000 1.326 37 S CA -0.585 57.736 58.200 0.202 0.000 1.045 37 S CB 0.705 64.213 63.200 0.513 0.000 0.918 37 S HN 0.709 nan 8.310 nan 0.000 0.505 38 L N 4.481 125.774 121.223 0.116 0.000 2.607 38 L HA 0.244 4.583 4.340 -0.001 0.000 0.228 38 L C 2.309 179.324 176.870 0.241 0.000 1.123 38 L CA 0.201 55.145 54.840 0.172 0.000 0.890 38 L CB -0.756 41.381 42.059 0.130 0.000 1.103 38 L HN 0.953 nan 8.230 nan 0.000 0.468 39 G N 0.694 109.613 108.800 0.199 0.000 2.587 39 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.217 39 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.217 39 G C 1.352 176.406 174.900 0.255 0.000 1.240 39 G CA 0.774 45.988 45.100 0.190 0.000 0.794 39 G HN 0.430 nan 8.290 nan 0.000 0.580 40 E N -0.633 119.743 120.200 0.293 0.000 2.276 40 E HA 0.095 4.445 4.350 -0.001 0.000 0.193 40 E C 2.077 178.830 176.600 0.255 0.000 0.983 40 E CA -0.191 56.384 56.400 0.292 0.000 0.861 40 E CB -0.049 29.866 29.700 0.359 0.000 0.817 40 E HN 0.416 nan 8.360 nan 0.000 0.485 41 F N 1.991 122.014 119.950 0.121 0.000 2.126 41 F HA -0.257 4.270 4.527 -0.001 0.000 0.299 41 F C 2.352 178.113 175.800 -0.065 0.000 1.096 41 F CA 1.951 59.881 58.000 -0.117 0.000 1.255 41 F CB -0.257 38.552 39.000 -0.317 0.000 0.997 41 F HN 0.059 nan 8.300 nan 0.000 0.479 42 H N 0.302 119.399 119.070 0.045 0.000 2.460 42 H HA -0.135 4.420 4.556 -0.001 0.000 0.297 42 H C 1.352 176.617 175.328 -0.106 0.000 1.103 42 H CA 1.988 58.012 56.048 -0.041 0.000 1.292 42 H CB -0.466 29.324 29.762 0.045 0.000 1.376 42 H HN 0.192 nan 8.280 nan 0.000 0.531 43 N N 0.135 118.757 118.700 -0.129 0.000 2.314 43 N HA 0.072 4.812 4.740 -0.001 0.000 0.200 43 N C -0.317 175.075 175.510 -0.197 0.000 1.135 43 N CA 0.069 53.026 53.050 -0.154 0.000 0.835 43 N CB 0.430 38.921 38.487 0.007 0.000 0.989 43 N HN 0.327 nan 8.380 nan 0.000 0.478 44 L N 0.576 121.599 121.223 -0.333 0.000 2.439 44 L HA 0.245 4.584 4.340 -0.001 0.000 0.259 44 L C 1.089 177.772 176.870 -0.311 0.000 1.129 44 L CA -0.666 53.985 54.840 -0.316 0.000 0.803 44 L CB 0.731 42.511 42.059 -0.463 0.000 1.161 44 L HN 0.054 nan 8.230 nan 0.000 0.462 45 S N -0.655 114.918 115.700 -0.212 0.000 2.573 45 S HA -0.023 4.447 4.470 -0.001 0.000 0.277 45 S C 0.635 175.120 174.600 -0.191 0.000 1.346 45 S CA -0.618 57.482 58.200 -0.168 0.000 1.034 45 S CB 0.740 63.877 63.200 -0.105 0.000 0.879 45 S HN 0.588 nan 8.310 nan 0.000 0.528 46 D N 2.066 122.378 120.400 -0.147 0.000 2.190 46 D HA -0.111 4.529 4.640 -0.001 0.000 0.200 46 D C 2.154 178.393 176.300 -0.101 0.000 0.992 46 D CA 1.773 55.698 54.000 -0.125 0.000 0.854 46 D CB -0.808 39.943 40.800 -0.083 0.000 0.936 46 D HN 0.723 nan 8.370 nan 0.000 0.462 47 A N 1.492 124.261 122.820 -0.084 0.000 1.858 47 A HA -0.187 4.133 4.320 -0.001 0.000 0.216 47 A C 2.114 179.658 177.584 -0.066 0.000 1.190 47 A CA 1.262 53.264 52.037 -0.060 0.000 0.617 47 A CB -0.243 18.730 19.000 -0.044 0.000 0.827 47 A HN -0.005 nan 8.150 nan 0.000 0.443 48 K N 0.306 120.649 120.400 -0.094 0.000 2.044 48 K HA -0.175 4.145 4.320 -0.001 0.000 0.210 48 K C 1.966 178.496 176.600 -0.116 0.000 1.049 48 K CA 1.862 58.090 56.287 -0.099 0.000 0.927 48 K CB -0.436 31.977 32.500 -0.146 0.000 0.713 48 K HN 0.558 nan 8.250 nan 0.000 0.443 49 K N 0.479 120.752 120.400 -0.212 0.000 2.002 49 K HA -0.108 4.211 4.320 -0.001 0.000 0.209 49 K C 2.308 178.919 176.600 0.017 0.000 1.048 49 K CA 1.210 57.416 56.287 -0.135 0.000 0.930 49 K CB -0.183 32.179 32.500 -0.229 0.000 0.714 49 K HN 0.106 nan 8.250 nan 0.000 0.438 50 R N 0.958 121.442 120.500 -0.027 0.000 2.152 50 R HA -0.132 4.208 4.340 -0.001 0.000 0.232 50 R C 2.282 178.582 176.300 0.000 0.000 1.117 50 R CA 1.014 57.107 56.100 -0.012 0.000 0.981 50 R CB -0.068 30.218 30.300 -0.024 0.000 0.870 50 R HN 0.351 nan 8.270 nan 0.000 0.451 51 E N 0.720 120.922 120.200 0.003 0.000 2.072 51 E HA -0.187 4.163 4.350 -0.001 0.000 0.191 51 E C 1.920 178.542 176.600 0.038 0.000 0.985 51 E CA 0.785 57.195 56.400 0.017 0.000 0.801 51 E CB 0.069 29.779 29.700 0.017 0.000 0.750 51 E HN 0.116 nan 8.360 nan 0.000 0.452 52 L N 1.551 122.813 121.223 0.066 0.000 2.083 52 L HA -0.168 4.172 4.340 -0.001 0.000 0.209 52 L C 2.298 179.190 176.870 0.036 0.000 1.083 52 L CA 1.792 56.681 54.840 0.083 0.000 0.752 52 L CB -0.381 41.758 42.059 0.133 0.000 0.899 52 L HN -0.061 nan 8.230 nan 0.000 0.433 53 K N 0.080 120.493 120.400 0.021 0.000 2.057 53 K HA -0.044 4.276 4.320 -0.001 0.000 0.206 53 K C 1.956 178.551 176.600 -0.009 0.000 1.050 53 K CA 1.641 57.921 56.287 -0.011 0.000 0.935 53 K CB -0.577 31.908 32.500 -0.025 0.000 0.715 53 K HN 0.377 nan 8.250 nan 0.000 0.439 54 A N 0.249 123.069 122.820 -0.000 0.000 1.858 54 A HA -0.096 4.224 4.320 -0.001 0.000 0.216 54 A C 2.372 179.960 177.584 0.006 0.000 1.190 54 A CA 1.852 53.889 52.037 -0.001 0.000 0.617 54 A CB -0.954 18.047 19.000 0.002 0.000 0.827 54 A HN 0.122 nan 8.150 nan 0.000 0.443 55 V N -0.053 119.870 119.914 0.016 0.000 2.332 55 V HA -0.289 3.830 4.120 -0.001 0.000 0.248 55 V C 3.058 179.163 176.094 0.018 0.000 1.055 55 V CA 2.089 64.402 62.300 0.021 0.000 1.038 55 V CB -1.147 30.697 31.823 0.035 0.000 0.651 55 V HN 0.634 nan 8.190 nan 0.000 0.450 56 A N -0.442 122.388 122.820 0.015 0.000 1.933 56 A HA -0.244 4.075 4.320 -0.001 0.000 0.218 56 A C 1.962 179.549 177.584 0.005 0.000 1.175 56 A CA 1.986 54.029 52.037 0.011 0.000 0.628 56 A CB -0.577 18.422 19.000 -0.002 0.000 0.814 56 A HN 0.543 nan 8.150 nan 0.000 0.444 57 D N 0.237 120.636 120.400 -0.002 0.000 2.178 57 D HA -0.095 4.545 4.640 -0.001 0.000 0.202 57 D C 1.243 177.543 176.300 0.001 0.000 0.974 57 D CA 1.115 55.111 54.000 -0.005 0.000 0.841 57 D CB -0.280 40.513 40.800 -0.012 0.000 0.953 57 D HN 0.420 nan 8.370 nan 0.000 0.478 58 D N -0.090 120.312 120.400 0.004 0.000 2.183 58 D HA -0.040 4.599 4.640 -0.001 0.000 0.203 58 D C 2.095 178.401 176.300 0.009 0.000 0.969 58 D CA 0.397 54.400 54.000 0.006 0.000 0.842 58 D CB 0.086 40.891 40.800 0.007 0.000 0.957 58 D HN 0.269 nan 8.370 nan 0.000 0.484 59 L N -0.269 120.962 121.223 0.014 0.000 2.418 59 L HA 0.146 4.486 4.340 -0.001 0.000 0.218 59 L C 1.400 178.282 176.870 0.020 0.000 1.125 59 L CA 0.433 55.285 54.840 0.020 0.000 0.835 59 L CB -0.122 41.954 42.059 0.029 0.000 0.953 59 L HN 0.043 nan 8.230 nan 0.000 0.454 60 G N 1.131 109.940 108.800 0.014 0.000 2.225 60 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.264 60 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.264 60 G C -0.078 174.835 174.900 0.021 0.000 1.060 60 G CA -0.054 45.053 45.100 0.013 0.000 0.833 60 G HN 0.225 nan 8.290 nan 0.000 0.498 61 L N 1.405 122.642 121.223 0.023 0.000 2.287 61 L HA 0.497 4.836 4.340 -0.001 0.000 0.287 61 L C 0.590 177.470 176.870 0.016 0.000 1.022 61 L CA -0.485 54.375 54.840 0.033 0.000 0.814 61 L CB 1.233 43.318 42.059 0.043 0.000 1.217 61 L HN 0.164 nan 8.230 nan 0.000 0.420 62 T N 3.437 118.003 114.554 0.019 0.000 2.899 62 T HA 0.357 4.706 4.350 -0.001 0.000 0.295 62 T C -0.210 174.484 174.700 -0.011 0.000 1.033 62 T CA -0.247 61.853 62.100 0.000 0.000 1.084 62 T CB 1.533 70.406 68.868 0.008 0.000 0.979 62 T HN 0.351 nan 8.240 nan 0.000 0.532 63 V N 4.334 124.223 119.914 -0.042 0.000 2.531 63 V HA 0.538 4.657 4.120 -0.001 0.000 0.301 63 V C -0.056 175.985 176.094 -0.089 0.000 1.034 63 V CA -0.911 61.344 62.300 -0.074 0.000 0.865 63 V CB 1.329 33.082 31.823 -0.115 0.000 0.995 63 V HN 0.938 nan 8.190 nan 0.000 0.424 64 M N 3.563 123.114 119.600 -0.082 0.000 2.777 64 M HA 0.921 5.400 4.480 -0.001 0.000 0.307 64 M C -1.046 175.204 176.300 -0.084 0.000 1.228 64 M CA -0.233 55.020 55.300 -0.078 0.000 0.871 64 M CB 2.266 34.814 32.600 -0.087 0.000 1.721 64 M HN 0.495 nan 8.290 nan 0.000 0.487 65 C N 0.466 119.747 119.300 -0.032 0.000 2.848 65 C HA 0.974 5.434 4.460 -0.001 0.000 0.317 65 C C -0.069 174.965 174.990 0.073 0.000 1.260 65 C CA -0.644 58.383 59.018 0.015 0.000 1.656 65 C CB 1.337 29.098 27.740 0.035 0.000 2.174 65 C HN 1.205 nan 8.230 nan 0.000 0.479 66 C N 0.794 120.136 119.300 0.071 0.000 3.332 66 C HA 0.926 5.385 4.460 -0.001 0.000 0.329 66 C C -1.219 173.750 174.990 -0.036 0.000 1.434 66 C CA -0.608 58.370 59.018 -0.068 0.000 1.314 66 C CB 0.689 28.475 27.740 0.076 0.000 1.664 66 C HN 1.103 nan 8.230 nan 0.000 0.457 67 I N -0.108 120.349 120.570 -0.187 0.000 2.842 67 I HA 0.579 4.749 4.170 -0.001 0.000 0.296 67 I C -0.763 175.237 176.117 -0.194 0.000 1.538 67 I CA -0.134 61.105 61.300 -0.102 0.000 0.994 67 I CB 2.195 40.206 38.000 0.018 0.000 1.372 67 I HN 1.255 nan 8.210 nan 0.000 0.478 68 G N 6.804 115.549 108.800 -0.093 0.000 2.955 68 G HA2 0.477 4.436 3.960 -0.001 0.000 0.336 68 G HA3 0.477 4.436 3.960 -0.001 0.000 0.336 68 G C -0.633 174.345 174.900 0.130 0.000 1.264 68 G CA -0.413 44.678 45.100 -0.015 0.000 1.096 68 G HN 0.482 nan 8.290 nan 0.000 0.486 69 L N 2.485 123.735 121.223 0.045 0.000 2.601 69 L HA 0.049 4.389 4.340 -0.001 0.000 0.277 69 L C 1.107 178.050 176.870 0.122 0.000 1.219 69 L CA 0.281 55.184 54.840 0.106 0.000 0.915 69 L CB 0.185 42.239 42.059 -0.009 0.000 1.160 69 L HN 0.533 nan 8.230 nan 0.000 0.494 70 K N 1.788 122.251 120.400 0.106 0.000 2.126 70 K HA 0.276 4.596 4.320 -0.001 0.000 0.257 70 K C 0.936 177.516 176.600 -0.033 0.000 1.007 70 K CA -0.769 55.523 56.287 0.009 0.000 0.928 70 K CB 0.876 33.336 32.500 -0.067 0.000 1.013 70 K HN 0.380 nan 8.250 nan 0.000 0.473 71 S N 1.280 116.957 115.700 -0.037 0.000 2.399 71 S HA -0.245 4.224 4.470 -0.001 0.000 0.235 71 S C 1.504 176.069 174.600 -0.059 0.000 1.063 71 S CA 2.267 60.457 58.200 -0.017 0.000 1.070 71 S CB -0.552 62.638 63.200 -0.017 0.000 0.904 71 S HN 0.831 nan 8.310 nan 0.000 0.456 72 E N -0.282 119.785 120.200 -0.221 0.000 2.463 72 E HA -0.136 4.214 4.350 -0.001 0.000 0.201 72 E C 0.476 176.916 176.600 -0.266 0.000 1.045 72 E CA 1.020 57.228 56.400 -0.320 0.000 0.872 72 E CB -0.333 29.036 29.700 -0.551 0.000 0.797 72 E HN 0.767 nan 8.360 nan 0.000 0.538 73 Y N 0.567 120.877 120.300 0.016 0.000 2.706 73 Y HA 0.164 4.713 4.550 -0.001 0.000 0.255 73 Y C 0.192 176.218 175.900 0.209 0.000 1.163 73 Y CA -1.168 56.989 58.100 0.095 0.000 1.174 73 Y CB 0.677 39.135 38.460 -0.004 0.000 1.200 73 Y HN -0.075 nan 8.280 nan 0.000 0.544 74 D N 0.789 121.359 120.400 0.284 0.000 2.402 74 D HA -0.094 4.546 4.640 -0.001 0.000 0.268 74 D C 0.772 177.325 176.300 0.420 0.000 1.294 74 D CA 0.512 54.681 54.000 0.282 0.000 0.945 74 D CB 0.218 41.146 40.800 0.212 0.000 1.112 74 D HN 0.122 nan 8.370 nan 0.000 0.517 75 F N 2.577 122.630 119.950 0.172 0.000 2.333 75 F HA -0.058 4.469 4.527 -0.001 0.000 0.300 75 F C 2.319 178.213 175.800 0.156 0.000 1.083 75 F CA 0.809 58.916 58.000 0.179 0.000 1.395 75 F CB -0.620 38.518 39.000 0.231 0.000 1.056 75 F HN 0.533 nan 8.300 nan 0.000 0.529 76 A N -1.349 121.677 122.820 0.344 0.000 2.308 76 A HA 0.109 4.428 4.320 -0.001 0.000 0.217 76 A C 1.340 178.999 177.584 0.125 0.000 1.216 76 A CA 0.252 52.431 52.037 0.236 0.000 0.864 76 A CB -0.527 18.645 19.000 0.286 0.000 0.902 76 A HN 0.123 nan 8.150 nan 0.000 0.499 77 S N 0.566 116.356 115.700 0.150 0.000 2.558 77 S HA 0.184 4.653 4.470 -0.001 0.000 0.288 77 S C -1.353 173.230 174.600 -0.027 0.000 1.318 77 S CA -0.801 57.449 58.200 0.083 0.000 1.056 77 S CB 0.763 64.035 63.200 0.119 0.000 0.853 77 S HN 0.168 nan 8.310 nan 0.000 0.505 78 P HA -0.021 nan 4.420 nan 0.000 0.218 78 P C -0.093 177.185 177.300 -0.037 0.000 1.149 78 P CA 0.672 63.708 63.100 -0.107 0.000 0.817 78 P CB 0.019 31.662 31.700 -0.095 0.000 0.785 79 D N -0.085 120.315 120.400 -0.001 0.000 2.346 79 D HA -0.034 4.605 4.640 -0.001 0.000 0.260 79 D C 1.194 177.506 176.300 0.020 0.000 1.252 79 D CA 0.148 54.157 54.000 0.014 0.000 0.895 79 D CB 0.428 41.246 40.800 0.030 0.000 1.097 79 D HN -0.062 nan 8.370 nan 0.000 0.489 80 K N 2.072 122.477 120.400 0.009 0.000 2.152 80 K HA -0.136 4.184 4.320 -0.001 0.000 0.206 80 K C 1.611 178.227 176.600 0.026 0.000 1.048 80 K CA 0.862 57.154 56.287 0.008 0.000 0.933 80 K CB 0.240 32.739 32.500 -0.002 0.000 0.721 80 K HN 0.229 nan 8.250 nan 0.000 0.447 81 S N 0.289 116.008 115.700 0.032 0.000 2.359 81 S HA -0.130 4.340 4.470 -0.001 0.000 0.224 81 S C 1.896 176.539 174.600 0.072 0.000 1.035 81 S CA 1.423 59.650 58.200 0.045 0.000 1.018 81 S CB -0.171 63.052 63.200 0.038 0.000 0.876 81 S HN 0.141 nan 8.310 nan 0.000 0.448 82 V N 1.460 121.419 119.914 0.074 0.000 2.295 82 V HA -0.178 3.942 4.120 -0.001 0.000 0.246 82 V C 2.479 178.669 176.094 0.160 0.000 1.049 82 V CA 1.775 64.141 62.300 0.110 0.000 1.024 82 V CB -0.582 31.298 31.823 0.095 0.000 0.648 82 V HN 0.301 nan 8.190 nan 0.000 0.447 83 R N 0.004 120.574 120.500 0.117 0.000 2.080 83 R HA -0.181 4.158 4.340 -0.001 0.000 0.236 83 R C 2.177 178.519 176.300 0.070 0.000 1.137 83 R CA 2.161 58.318 56.100 0.095 0.000 0.943 83 R CB -0.497 29.811 30.300 0.013 0.000 0.846 83 R HN 0.544 nan 8.270 nan 0.000 0.431 84 D N 0.076 120.506 120.400 0.050 0.000 2.106 84 D HA -0.200 4.439 4.640 -0.001 0.000 0.191 84 D C 1.774 178.139 176.300 0.108 0.000 0.997 84 D CA 1.720 55.747 54.000 0.045 0.000 0.834 84 D CB -0.486 40.337 40.800 0.038 0.000 0.956 84 D HN 0.339 nan 8.370 nan 0.000 0.448 85 A N 0.881 123.798 122.820 0.162 0.000 1.917 85 A HA -0.113 4.206 4.320 -0.001 0.000 0.219 85 A C 2.410 180.182 177.584 0.315 0.000 1.182 85 A CA 2.437 54.621 52.037 0.246 0.000 0.633 85 A CB -1.191 17.982 19.000 0.289 0.000 0.819 85 A HN 0.330 nan 8.150 nan 0.000 0.448 86 G N -0.576 108.463 108.800 0.398 0.000 2.421 86 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.216 86 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.216 86 G C 1.787 177.004 174.900 0.529 0.000 1.171 86 G CA 2.211 47.623 45.100 0.519 0.000 0.775 86 G HN 0.712 nan 8.290 nan 0.000 0.543 87 T N -0.709 114.025 114.554 0.300 0.000 2.746 87 T HA -0.085 4.265 4.350 -0.001 0.000 0.267 87 T C 2.072 176.865 174.700 0.155 0.000 1.039 87 T CA 1.751 63.958 62.100 0.178 0.000 1.142 87 T CB -0.175 68.643 68.868 -0.083 0.000 0.866 87 T HN 0.276 nan 8.240 nan 0.000 0.444 88 E N 0.427 120.693 120.200 0.110 0.000 2.106 88 E HA -0.063 4.286 4.350 -0.001 0.000 0.192 88 E C 1.774 178.399 176.600 0.042 0.000 0.984 88 E CA 0.939 57.381 56.400 0.070 0.000 0.806 88 E CB -0.631 29.114 29.700 0.075 0.000 0.750 88 E HN 0.783 nan 8.360 nan 0.000 0.458 89 Y N -0.441 119.772 120.300 -0.145 0.000 2.181 89 Y HA -0.191 4.359 4.550 -0.001 0.000 0.288 89 Y C 1.976 177.731 175.900 -0.241 0.000 1.146 89 Y CA 1.496 59.391 58.100 -0.341 0.000 1.164 89 Y CB -0.145 37.735 38.460 -0.967 0.000 0.982 89 Y HN -0.087 nan 8.280 nan 0.000 0.515 90 V N 1.002 120.858 119.914 -0.097 0.000 2.407 90 V HA -0.294 3.826 4.120 -0.001 0.000 0.248 90 V C 2.146 178.155 176.094 -0.140 0.000 1.055 90 V CA 2.229 64.480 62.300 -0.082 0.000 1.049 90 V CB -0.520 31.518 31.823 0.359 0.000 0.662 90 V HN 0.373 nan 8.190 nan 0.000 0.455 91 K N -0.496 119.880 120.400 -0.040 0.000 2.209 91 K HA -0.184 4.136 4.320 -0.001 0.000 0.204 91 K C 2.371 178.913 176.600 -0.096 0.000 1.048 91 K CA 1.147 57.414 56.287 -0.034 0.000 0.940 91 K CB -0.143 32.358 32.500 0.001 0.000 0.729 91 K HN 0.201 nan 8.250 nan 0.000 0.451 92 R N 0.863 121.253 120.500 -0.183 0.000 2.073 92 R HA 0.051 4.391 4.340 -0.001 0.000 0.229 92 R C 2.001 178.113 176.300 -0.314 0.000 1.120 92 R CA 0.953 56.941 56.100 -0.187 0.000 0.967 92 R CB -0.321 29.858 30.300 -0.203 0.000 0.862 92 R HN 0.113 nan 8.270 nan 0.000 0.436 93 L N -0.104 120.776 121.223 -0.571 0.000 2.201 93 L HA -0.145 4.194 4.340 -0.001 0.000 0.212 93 L C 1.635 178.194 176.870 -0.519 0.000 1.105 93 L CA 0.551 55.051 54.840 -0.567 0.000 0.775 93 L CB -0.369 41.309 42.059 -0.636 0.000 0.913 93 L HN 0.158 nan 8.230 nan 0.000 0.440 94 L N -0.365 120.564 121.223 -0.489 0.000 2.141 94 L HA -0.181 4.159 4.340 -0.001 0.000 0.209 94 L C 2.127 178.891 176.870 -0.178 0.000 1.094 94 L CA 1.570 56.188 54.840 -0.371 0.000 0.763 94 L CB -0.720 41.269 42.059 -0.118 0.000 0.908 94 L HN 0.190 nan 8.230 nan 0.000 0.437 95 D N -0.357 120.001 120.400 -0.070 0.000 2.117 95 D HA -0.181 4.458 4.640 -0.001 0.000 0.197 95 D C 1.743 177.998 176.300 -0.076 0.000 0.987 95 D CA 1.185 55.172 54.000 -0.021 0.000 0.829 95 D CB -0.093 40.741 40.800 0.056 0.000 0.961 95 D HN 0.284 nan 8.370 nan 0.000 0.460 96 D N -0.089 120.279 120.400 -0.053 0.000 2.144 96 D HA -0.109 4.531 4.640 -0.001 0.000 0.199 96 D C 2.213 178.468 176.300 -0.075 0.000 0.984 96 D CA 0.525 54.532 54.000 0.010 0.000 0.834 96 D CB -0.438 40.437 40.800 0.123 0.000 0.955 96 D HN 0.217 nan 8.370 nan 0.000 0.465 97 C N 0.066 119.265 119.300 -0.169 0.000 2.425 97 C HA -0.138 4.322 4.460 -0.001 0.000 0.277 97 C C 2.548 177.413 174.990 -0.209 0.000 1.280 97 C CA 0.461 59.366 59.018 -0.187 0.000 1.744 97 C CB -1.138 26.465 27.740 -0.229 0.000 1.989 97 C HN 0.443 nan 8.230 nan 0.000 0.491 98 H N 1.596 120.408 119.070 -0.431 0.000 2.293 98 H HA -0.117 4.439 4.556 -0.001 0.000 0.300 98 H C 1.937 177.097 175.328 -0.281 0.000 1.082 98 H CA 2.223 57.951 56.048 -0.534 0.000 1.308 98 H CB -0.399 28.728 29.762 -1.059 0.000 1.375 98 H HN 0.407 nan 8.280 nan 0.000 0.495 99 L N -0.846 120.231 121.223 -0.244 0.000 2.275 99 L HA 0.017 4.357 4.340 -0.001 0.000 0.215 99 L C 1.701 178.470 176.870 -0.169 0.000 1.119 99 L CA 1.452 56.168 54.840 -0.205 0.000 0.790 99 L CB -0.725 41.290 42.059 -0.073 0.000 0.919 99 L HN 0.260 nan 8.230 nan 0.000 0.443 100 L N 0.622 121.755 121.223 -0.150 0.000 2.554 100 L HA 0.256 4.596 4.340 -0.001 0.000 0.226 100 L C 1.522 178.302 176.870 -0.151 0.000 1.137 100 L CA 0.543 55.304 54.840 -0.132 0.000 0.863 100 L CB -0.763 41.201 42.059 -0.159 0.000 0.985 100 L HN 0.669 nan 8.230 nan 0.000 0.451 101 G N 0.893 109.571 108.800 -0.204 0.000 2.221 101 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.265 101 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.265 101 G C 0.350 175.179 174.900 -0.118 0.000 1.041 101 G CA 0.187 45.177 45.100 -0.182 0.000 0.807 101 G HN 0.498 nan 8.290 nan 0.000 0.502 102 A N -0.144 122.606 122.820 -0.116 0.000 2.440 102 A HA 0.706 5.026 4.320 -0.001 0.000 0.251 102 A C -0.266 177.297 177.584 -0.035 0.000 1.089 102 A CA -0.469 51.523 52.037 -0.075 0.000 0.779 102 A CB 0.793 19.747 19.000 -0.077 0.000 1.022 102 A HN 0.154 nan 8.150 nan 0.000 0.492 103 P HA 0.126 nan 4.420 nan 0.000 0.228 103 P C -0.312 177.009 177.300 0.036 0.000 1.166 103 P CA 0.464 63.573 63.100 0.015 0.000 0.812 103 P CB 0.269 31.976 31.700 0.011 0.000 0.857 104 V N 0.042 119.963 119.914 0.012 0.000 2.789 104 V HA 0.412 4.532 4.120 -0.001 0.000 0.311 104 V C -1.174 174.955 176.094 0.059 0.000 1.073 104 V CA -0.788 61.524 62.300 0.021 0.000 0.921 104 V CB 2.654 34.435 31.823 -0.071 0.000 1.009 104 V HN -0.086 nan 8.190 nan 0.000 0.426 105 F N 3.637 123.514 119.950 -0.122 0.000 2.434 105 F HA 0.806 5.333 4.527 -0.001 0.000 0.367 105 F C 0.213 175.888 175.800 -0.208 0.000 1.093 105 F CA -0.282 57.605 58.000 -0.190 0.000 1.085 105 F CB 0.626 39.472 39.000 -0.256 0.000 1.322 105 F HN 0.685 nan 8.300 nan 0.000 0.452 106 A N 3.851 126.430 122.820 -0.401 0.000 2.373 106 A HA 0.995 5.315 4.320 -0.001 0.000 0.291 106 A C 0.401 177.727 177.584 -0.429 0.000 1.171 106 A CA -0.198 51.627 52.037 -0.353 0.000 0.922 106 A CB 0.629 19.579 19.000 -0.082 0.000 1.400 106 A HN 1.639 nan 8.150 nan 0.000 0.474 107 G N -1.946 106.687 108.800 -0.278 0.000 2.512 107 G HA2 0.083 4.042 3.960 -0.001 0.000 0.210 107 G HA3 0.083 4.042 3.960 -0.001 0.000 0.210 107 G C -0.714 173.975 174.900 -0.352 0.000 1.295 107 G CA -0.308 44.610 45.100 -0.302 0.000 0.934 107 G HN 1.134 nan 8.290 nan 0.000 0.554 108 L N 2.533 123.483 121.223 -0.455 0.000 2.395 108 L HA 0.303 4.642 4.340 -0.001 0.000 0.268 108 L C 2.159 178.696 176.870 -0.556 0.000 1.223 108 L CA 1.427 55.917 54.840 -0.585 0.000 1.093 108 L CB -0.882 40.862 42.059 -0.525 0.000 1.349 108 L HN 0.942 nan 8.230 nan 0.000 0.427 109 T N -2.828 111.445 114.554 -0.468 0.000 3.107 109 T HA 0.025 4.374 4.350 -0.001 0.000 0.249 109 T C 0.992 175.565 174.700 -0.210 0.000 1.096 109 T CA -0.021 61.843 62.100 -0.392 0.000 1.012 109 T CB -0.262 68.236 68.868 -0.617 0.000 0.977 109 T HN 0.366 nan 8.240 nan 0.000 0.527 110 F N 0.457 120.263 119.950 -0.239 0.000 2.746 110 F HA 0.629 5.155 4.527 -0.001 0.000 0.320 110 F C 0.345 176.112 175.800 -0.054 0.000 1.097 110 F CA -2.007 55.931 58.000 -0.104 0.000 1.195 110 F CB -0.400 38.554 39.000 -0.076 0.000 1.056 110 F HN 0.401 nan 8.300 nan 0.000 0.562 111 C N -0.105 118.792 119.300 -0.672 0.000 3.332 111 C HA 0.910 5.369 4.460 -0.001 0.000 0.329 111 C C -0.012 174.851 174.990 -0.212 0.000 1.434 111 C CA -0.954 57.860 59.018 -0.340 0.000 1.314 111 C CB 1.013 28.487 27.740 -0.443 0.000 1.664 111 C HN 0.590 nan 8.230 nan 0.000 0.457 112 A N -0.008 122.801 122.820 -0.018 0.000 2.363 112 A HA 0.646 4.966 4.320 -0.001 0.000 0.270 112 A C -1.191 176.479 177.584 0.144 0.000 1.121 112 A CA 0.037 52.117 52.037 0.072 0.000 0.800 112 A CB 0.175 19.247 19.000 0.120 0.000 1.052 112 A HN 1.314 nan 8.150 nan 0.000 0.493 113 W N 5.572 126.837 121.300 -0.059 0.000 2.619 113 W HA 0.611 5.270 4.660 -0.000 0.000 0.327 113 W C -2.468 174.051 176.519 0.001 0.000 1.027 113 W CA -1.884 55.438 57.345 -0.038 0.000 1.233 113 W CB 1.692 31.104 29.460 -0.080 0.000 1.370 113 W HN 0.576 nan 8.180 nan 0.000 0.453 114 P HA 0.431 nan 4.420 nan 0.000 0.283 114 P C -1.803 175.462 177.300 -0.059 0.000 1.271 114 P CA -0.433 62.436 63.100 -0.384 0.000 0.841 114 P CB 2.647 34.034 31.700 -0.523 0.000 1.122 115 Q N 0.032 119.881 119.800 0.081 0.000 2.479 115 Q HA 0.484 4.824 4.340 -0.001 0.000 0.276 115 Q C -1.633 174.474 176.000 0.179 0.000 0.989 115 Q CA -0.495 55.396 55.803 0.147 0.000 0.864 115 Q CB 1.802 30.696 28.738 0.261 0.000 1.444 115 Q HN 0.421 nan 8.270 nan 0.000 0.388 116 S N 2.317 118.005 115.700 -0.020 0.000 2.648 116 S HA 0.702 5.172 4.470 -0.001 0.000 0.305 116 S C -2.637 171.511 174.600 -0.752 0.000 1.094 116 S CA -1.162 56.874 58.200 -0.273 0.000 0.983 116 S CB 1.698 64.792 63.200 -0.177 0.000 1.101 116 S HN 0.529 nan 8.310 nan 0.000 0.514 117 P HA 0.256 nan 4.420 nan 0.000 0.269 117 P C -2.545 174.298 177.300 -0.762 0.000 1.215 117 P CA -0.868 61.228 63.100 -1.673 0.000 0.780 117 P CB -0.421 30.443 31.700 -1.393 0.000 0.898 118 P HA 0.080 nan 4.420 nan 0.000 0.269 118 P C 1.077 178.241 177.300 -0.227 0.000 1.215 118 P CA 0.035 62.980 63.100 -0.259 0.000 0.780 118 P CB 0.317 31.949 31.700 -0.114 0.000 0.898 119 L N 1.287 122.427 121.223 -0.138 0.000 2.151 119 L HA -0.222 4.118 4.340 -0.001 0.000 0.215 119 L C 1.302 178.113 176.870 -0.097 0.000 1.084 119 L CA 1.809 56.583 54.840 -0.110 0.000 0.764 119 L CB -0.616 41.402 42.059 -0.068 0.000 0.891 119 L HN 0.543 nan 8.230 nan 0.000 0.435 120 D N -1.734 118.619 120.400 -0.079 0.000 2.525 120 D HA -0.030 4.610 4.640 -0.001 0.000 0.229 120 D C 0.808 177.069 176.300 -0.065 0.000 1.202 120 D CA -0.282 53.686 54.000 -0.053 0.000 0.828 120 D CB -0.073 40.718 40.800 -0.015 0.000 1.008 120 D HN -0.016 nan 8.370 nan 0.000 0.493 121 M N 2.325 121.839 119.600 -0.144 0.000 2.889 121 M HA -0.078 4.401 4.480 -0.001 0.000 0.365 121 M C 1.223 177.474 176.300 -0.082 0.000 1.815 121 M CA 0.425 55.611 55.300 -0.189 0.000 1.289 121 M CB 0.077 32.436 32.600 -0.401 0.000 2.087 121 M HN 0.226 nan 8.290 nan 0.000 0.468 122 K N 3.562 123.959 120.400 -0.006 0.000 1.984 122 K HA -0.041 4.279 4.320 -0.001 0.000 0.219 122 K C 0.270 176.898 176.600 0.047 0.000 1.033 122 K CA 0.677 56.983 56.287 0.030 0.000 0.983 122 K CB -0.210 32.330 32.500 0.066 0.000 0.762 122 K HN 0.496 nan 8.250 nan 0.000 0.445 123 D N 0.676 121.133 120.400 0.096 0.000 2.350 123 D HA 0.105 4.745 4.640 -0.001 0.000 0.245 123 D C 0.306 176.720 176.300 0.190 0.000 1.036 123 D CA -0.744 53.325 54.000 0.116 0.000 0.848 123 D CB 1.920 42.782 40.800 0.104 0.000 1.307 123 D HN 0.349 nan 8.370 nan 0.000 0.469 124 K N 2.833 123.354 120.400 0.202 0.000 2.365 124 K HA 0.058 4.377 4.320 -0.001 0.000 0.197 124 K C 1.379 178.119 176.600 0.232 0.000 1.042 124 K CA 0.079 56.534 56.287 0.280 0.000 0.987 124 K CB 0.356 33.016 32.500 0.265 0.000 0.779 124 K HN 0.240 nan 8.250 nan 0.000 0.484 125 R N 1.268 121.868 120.500 0.167 0.000 2.115 125 R HA -0.133 4.206 4.340 -0.001 0.000 0.239 125 R C -0.680 175.699 176.300 0.132 0.000 1.133 125 R CA 2.197 58.366 56.100 0.115 0.000 0.935 125 R CB -1.539 28.806 30.300 0.076 0.000 0.853 125 R HN 0.268 nan 8.270 nan 0.000 0.433 126 P HA -0.196 nan 4.420 nan 0.000 0.215 126 P C 0.902 178.263 177.300 0.102 0.000 1.163 126 P CA 1.521 64.692 63.100 0.118 0.000 0.894 126 P CB -0.162 31.620 31.700 0.136 0.000 0.791 127 Y N -0.835 119.519 120.300 0.091 0.000 2.128 127 Y HA -0.176 4.374 4.550 -0.001 0.000 0.284 127 Y C 2.447 178.363 175.900 0.028 0.000 1.154 127 Y CA 0.996 59.144 58.100 0.079 0.000 1.149 127 Y CB -1.639 36.882 38.460 0.101 0.000 0.976 127 Y HN -0.244 nan 8.280 nan 0.000 0.505 128 V N 0.147 120.156 119.914 0.159 0.000 2.343 128 V HA -0.287 3.833 4.120 -0.001 0.000 0.247 128 V C 1.849 177.924 176.094 -0.030 0.000 1.051 128 V CA 2.135 64.494 62.300 0.098 0.000 1.036 128 V CB -0.583 31.272 31.823 0.053 0.000 0.654 128 V HN 0.359 nan 8.190 nan 0.000 0.451 129 D N -0.255 120.118 120.400 -0.045 0.000 2.144 129 D HA -0.118 4.521 4.640 -0.001 0.000 0.199 129 D C 2.433 178.683 176.300 -0.084 0.000 0.984 129 D CA 1.069 55.004 54.000 -0.107 0.000 0.834 129 D CB -0.236 40.524 40.800 -0.066 0.000 0.955 129 D HN 0.381 nan 8.370 nan 0.000 0.465 130 R N 0.485 120.969 120.500 -0.026 0.000 2.075 130 R HA 0.020 4.360 4.340 -0.001 0.000 0.232 130 R C 2.245 178.575 176.300 0.050 0.000 1.126 130 R CA 1.074 57.164 56.100 -0.015 0.000 0.963 130 R CB -0.212 30.069 30.300 -0.031 0.000 0.858 130 R HN 0.084 nan 8.270 nan 0.000 0.435 131 A N 1.443 124.360 122.820 0.162 0.000 1.933 131 A HA -0.134 4.185 4.320 -0.001 0.000 0.218 131 A C 2.084 179.880 177.584 0.353 0.000 1.175 131 A CA 1.047 53.327 52.037 0.404 0.000 0.628 131 A CB -0.353 19.041 19.000 0.657 0.000 0.814 131 A HN 0.096 nan 8.150 nan 0.000 0.444 132 I N -0.318 120.205 120.570 -0.079 0.000 2.113 132 I HA -0.183 3.987 4.170 -0.001 0.000 0.238 132 I C 2.568 178.620 176.117 -0.109 0.000 1.070 132 I CA 1.538 62.634 61.300 -0.339 0.000 1.332 132 I CB -1.214 36.452 38.000 -0.556 0.000 1.044 132 I HN 0.318 nan 8.210 nan 0.000 0.402 133 E N 1.245 121.381 120.200 -0.106 0.000 2.065 133 E HA -0.190 4.159 4.350 -0.001 0.000 0.201 133 E C 2.372 178.901 176.600 -0.117 0.000 1.016 133 E CA 1.757 58.097 56.400 -0.099 0.000 0.818 133 E CB -0.204 29.442 29.700 -0.090 0.000 0.749 133 E HN 0.351 nan 8.360 nan 0.000 0.453 134 S N -0.134 115.477 115.700 -0.149 0.000 2.370 134 S HA -0.138 4.331 4.470 -0.001 0.000 0.226 134 S C 2.200 176.580 174.600 -0.366 0.000 1.033 134 S CA 1.286 59.247 58.200 -0.398 0.000 1.011 134 S CB -0.291 62.492 63.200 -0.694 0.000 0.852 134 S HN 0.097 nan 8.310 nan 0.000 0.457 135 V N 1.925 121.832 119.914 -0.012 0.000 2.358 135 V HA -0.138 3.982 4.120 -0.001 0.000 0.246 135 V C 2.356 178.396 176.094 -0.089 0.000 1.047 135 V CA 1.574 63.923 62.300 0.082 0.000 1.035 135 V CB -0.610 31.345 31.823 0.220 0.000 0.658 135 V HN 0.383 nan 8.190 nan 0.000 0.452 136 R N -0.159 120.296 120.500 -0.074 0.000 2.193 136 R HA -0.094 4.246 4.340 -0.001 0.000 0.229 136 R C 2.295 178.541 176.300 -0.091 0.000 1.110 136 R CA 1.027 57.076 56.100 -0.086 0.000 0.988 136 R CB -0.280 29.973 30.300 -0.078 0.000 0.871 136 R HN 0.476 nan 8.270 nan 0.000 0.458 137 R N 0.220 120.653 120.500 -0.112 0.000 2.299 137 R HA -0.022 4.317 4.340 -0.001 0.000 0.197 137 R C 1.753 178.007 176.300 -0.077 0.000 0.971 137 R CA 0.912 56.951 56.100 -0.103 0.000 1.030 137 R CB 0.439 30.658 30.300 -0.134 0.000 0.932 137 R HN 0.212 nan 8.270 nan 0.000 0.477 138 V N -3.771 116.105 119.914 -0.064 0.000 3.497 138 V HA 0.126 4.246 4.120 -0.001 0.000 0.272 138 V C 1.550 177.637 176.094 -0.012 0.000 1.474 138 V CA -0.067 62.234 62.300 0.000 0.000 1.025 138 V CB 0.017 31.919 31.823 0.132 0.000 0.820 138 V HN -0.019 nan 8.190 nan 0.000 0.437 139 I N 1.867 122.378 120.570 -0.098 0.000 2.248 139 I HA -0.227 3.943 4.170 -0.001 0.000 0.248 139 I C 2.457 178.565 176.117 -0.016 0.000 1.107 139 I CA 2.508 63.746 61.300 -0.103 0.000 1.373 139 I CB -0.341 37.579 38.000 -0.134 0.000 1.055 139 I HN 0.456 nan 8.210 nan 0.000 0.418 140 K N -0.124 120.256 120.400 -0.033 0.000 2.103 140 K HA -0.173 4.147 4.320 -0.001 0.000 0.207 140 K C 1.962 178.529 176.600 -0.055 0.000 1.048 140 K CA 1.910 58.174 56.287 -0.039 0.000 0.930 140 K CB -0.107 32.360 32.500 -0.054 0.000 0.716 140 K HN 0.306 nan 8.250 nan 0.000 0.444 141 V N 1.225 121.105 119.914 -0.056 0.000 2.407 141 V HA -0.248 3.871 4.120 -0.001 0.000 0.248 141 V C 2.466 178.544 176.094 -0.026 0.000 1.055 141 V CA 1.933 64.158 62.300 -0.125 0.000 1.049 141 V CB -0.719 31.061 31.823 -0.070 0.000 0.662 141 V HN 0.490 nan 8.190 nan 0.000 0.455 142 A N -0.135 122.757 122.820 0.119 0.000 1.873 142 A HA -0.203 4.117 4.320 -0.001 0.000 0.215 142 A C 2.173 179.854 177.584 0.161 0.000 1.186 142 A CA 1.688 53.859 52.037 0.224 0.000 0.616 142 A CB -0.412 18.793 19.000 0.342 0.000 0.823 142 A HN 0.612 nan 8.150 nan 0.000 0.442 143 E N 0.200 120.455 120.200 0.090 0.000 2.038 143 E HA -0.200 4.149 4.350 -0.001 0.000 0.195 143 E C 1.379 178.004 176.600 0.042 0.000 1.000 143 E CA 1.280 57.718 56.400 0.063 0.000 0.803 143 E CB -0.296 29.420 29.700 0.028 0.000 0.750 143 E HN 0.503 nan 8.360 nan 0.000 0.448 144 D N -0.304 120.079 120.400 -0.029 0.000 2.309 144 D HA -0.146 4.494 4.640 -0.001 0.000 0.212 144 D C 1.258 177.536 176.300 -0.036 0.000 0.968 144 D CA 1.100 55.050 54.000 -0.084 0.000 0.882 144 D CB -0.080 40.597 40.800 -0.204 0.000 0.918 144 D HN 0.371 nan 8.370 nan 0.000 0.503 145 Y N -0.400 119.893 120.300 -0.011 0.000 2.462 145 Y HA 0.187 4.736 4.550 -0.001 0.000 0.261 145 Y C 1.611 177.557 175.900 0.077 0.000 1.146 145 Y CA -0.138 57.964 58.100 0.003 0.000 1.283 145 Y CB 0.910 39.368 38.460 -0.003 0.000 1.090 145 Y HN -0.004 nan 8.280 nan 0.000 0.526 146 G N 1.506 110.433 108.800 0.211 0.000 2.176 146 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.252 146 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.252 146 G C -0.306 174.683 174.900 0.149 0.000 1.024 146 G CA 0.009 45.199 45.100 0.151 0.000 0.755 146 G HN 0.137 nan 8.290 nan 0.000 0.507 147 I N 0.188 120.867 120.570 0.182 0.000 2.392 147 I HA 0.496 4.665 4.170 -0.001 0.000 0.295 147 I C 0.588 176.818 176.117 0.188 0.000 0.985 147 I CA -2.112 59.287 61.300 0.166 0.000 1.221 147 I CB 1.298 39.401 38.000 0.171 0.000 1.366 147 I HN -0.100 nan 8.210 nan 0.000 0.467 148 I N 6.211 126.882 120.570 0.168 0.000 2.396 148 I HA 0.015 4.184 4.170 -0.001 0.000 0.289 148 I C -0.208 176.057 176.117 0.246 0.000 1.056 148 I CA -0.140 61.273 61.300 0.189 0.000 1.365 148 I CB -0.079 38.010 38.000 0.148 0.000 1.407 148 I HN 0.288 nan 8.210 nan 0.000 0.509 149 Y N 7.547 127.950 120.300 0.171 0.000 2.751 149 Y HA 0.630 5.180 4.550 -0.001 0.000 0.333 149 Y C 0.512 176.484 175.900 0.120 0.000 1.122 149 Y CA -0.894 57.333 58.100 0.213 0.000 1.367 149 Y CB -0.044 38.556 38.460 0.235 0.000 1.242 149 Y HN 0.666 nan 8.280 nan 0.000 0.505 150 A N 5.485 128.374 122.820 0.115 0.000 2.371 150 A HA 0.571 4.890 4.320 -0.001 0.000 0.257 150 A C -0.908 176.695 177.584 0.033 0.000 1.089 150 A CA -0.506 51.575 52.037 0.074 0.000 0.794 150 A CB 0.278 19.305 19.000 0.045 0.000 1.029 150 A HN 0.763 nan 8.150 nan 0.000 0.488 151 L N 2.084 123.321 121.223 0.022 0.000 2.324 151 L HA 0.365 4.704 4.340 -0.001 0.000 0.274 151 L C 0.276 177.165 176.870 0.031 0.000 1.012 151 L CA -0.274 54.579 54.840 0.022 0.000 0.859 151 L CB 1.161 42.956 42.059 -0.441 0.000 1.224 151 L HN 0.893 nan 8.230 nan 0.000 0.429 152 E N 2.463 122.704 120.200 0.069 0.000 2.360 152 E HA 0.246 4.595 4.350 -0.001 0.000 0.269 152 E C -0.930 175.668 176.600 -0.003 0.000 1.022 152 E CA -0.557 55.822 56.400 -0.036 0.000 0.887 152 E CB 1.417 31.037 29.700 -0.133 0.000 0.990 152 E HN 0.321 nan 8.360 nan 0.000 0.426 153 V N 6.516 126.396 119.914 -0.057 0.000 2.348 153 V HA 0.184 4.304 4.120 -0.001 0.000 0.270 153 V C 0.181 176.175 176.094 -0.167 0.000 1.037 153 V CA -0.409 61.849 62.300 -0.069 0.000 0.872 153 V CB 0.507 32.294 31.823 -0.060 0.000 1.002 153 V HN 0.526 nan 8.190 nan 0.000 0.464 154 V N 2.693 122.433 119.914 -0.290 0.000 2.994 154 V HA 0.720 4.839 4.120 -0.001 0.000 0.318 154 V C 0.024 175.908 176.094 -0.349 0.000 1.085 154 V CA -1.234 60.613 62.300 -0.754 0.000 0.998 154 V CB 1.937 33.295 31.823 -0.775 0.000 1.063 154 V HN 0.861 nan 8.190 nan 0.000 0.447 155 N N 1.807 120.372 118.700 -0.224 0.000 2.381 155 N HA 0.088 4.828 4.740 -0.001 0.000 0.241 155 N C 1.043 176.542 175.510 -0.018 0.000 1.279 155 N CA 0.170 53.228 53.050 0.012 0.000 0.896 155 N CB 0.157 38.756 38.487 0.186 0.000 1.118 155 N HN 0.884 nan 8.380 nan 0.000 0.438 156 R N -0.557 119.848 120.500 -0.159 0.000 2.226 156 R HA -0.169 4.171 4.340 -0.001 0.000 0.246 156 R C 0.452 176.585 176.300 -0.279 0.000 1.161 156 R CA 1.545 57.480 56.100 -0.274 0.000 0.997 156 R CB -0.755 29.246 30.300 -0.498 0.000 0.870 156 R HN 0.553 nan 8.270 nan 0.000 0.465 157 F N 0.899 120.910 119.950 0.101 0.000 2.743 157 F HA 0.213 4.739 4.527 -0.001 0.000 0.297 157 F C 1.812 177.682 175.800 0.116 0.000 1.131 157 F CA 0.365 58.425 58.000 0.100 0.000 1.426 157 F CB 0.205 39.271 39.000 0.109 0.000 1.116 157 F HN 0.044 nan 8.300 nan 0.000 0.583 158 E N -1.344 119.032 120.200 0.293 0.000 2.340 158 E HA 0.077 4.427 4.350 -0.001 0.000 0.198 158 E C 0.807 177.562 176.600 0.259 0.000 0.961 158 E CA 0.270 56.839 56.400 0.281 0.000 0.905 158 E CB 0.601 30.567 29.700 0.443 0.000 0.884 158 E HN 0.101 nan 8.360 nan 0.000 0.491 159 Q N -1.323 118.610 119.800 0.221 0.000 2.685 159 Q HA 0.143 4.483 4.340 -0.001 0.000 0.301 159 Q C -1.151 175.023 176.000 0.290 0.000 0.924 159 Q CA -0.514 55.440 55.803 0.251 0.000 0.755 159 Q CB 1.302 30.111 28.738 0.119 0.000 1.470 159 Q HN 0.271 nan 8.270 nan 0.000 0.434 160 W N 0.462 121.771 121.300 0.016 0.000 2.199 160 W HA 0.224 4.884 4.660 -0.000 0.000 0.264 160 W C 0.421 176.962 176.519 0.038 0.000 0.923 160 W CA 0.032 57.376 57.345 -0.002 0.000 1.221 160 W CB -0.301 29.141 29.460 -0.030 0.000 0.974 160 W HN 0.427 nan 8.180 nan 0.000 0.562 161 L N 1.844 122.814 121.223 -0.423 0.000 2.005 161 L HA -0.010 4.330 4.340 -0.001 0.000 0.207 161 L C 0.462 177.311 176.870 -0.034 0.000 1.072 161 L CA 1.494 56.145 54.840 -0.314 0.000 0.744 161 L CB -0.562 41.355 42.059 -0.237 0.000 0.895 161 L HN -0.165 nan 8.230 nan 0.000 0.433 162 C N 0.177 119.489 119.300 0.020 0.000 2.534 162 C HA 0.222 4.682 4.460 -0.001 0.000 0.309 162 C C 0.992 175.982 174.990 -0.001 0.000 1.072 162 C CA -0.900 58.127 59.018 0.016 0.000 1.441 162 C CB 0.087 27.811 27.740 -0.026 0.000 1.906 162 C HN 0.344 nan 8.230 nan 0.000 0.429 163 N N 1.309 120.002 118.700 -0.012 0.000 2.353 163 N HA 0.049 4.789 4.740 -0.001 0.000 0.185 163 N C -0.121 175.357 175.510 -0.054 0.000 1.098 163 N CA 0.448 53.475 53.050 -0.037 0.000 0.872 163 N CB 0.359 38.822 38.487 -0.039 0.000 0.970 163 N HN 0.859 nan 8.380 nan 0.000 0.467 164 D N -1.769 118.603 120.400 -0.046 0.000 2.570 164 D HA 0.393 5.033 4.640 -0.001 0.000 0.244 164 D C 0.555 176.827 176.300 -0.047 0.000 1.178 164 D CA -0.846 53.120 54.000 -0.056 0.000 0.881 164 D CB 0.670 41.434 40.800 -0.059 0.000 1.453 164 D HN -0.126 nan 8.370 nan 0.000 0.447 165 A N 0.988 123.780 122.820 -0.048 0.000 1.884 165 A HA -0.295 4.025 4.320 -0.001 0.000 0.219 165 A C 1.918 179.486 177.584 -0.027 0.000 1.197 165 A CA 2.584 54.599 52.037 -0.036 0.000 0.637 165 A CB -0.953 18.030 19.000 -0.028 0.000 0.827 165 A HN 0.708 nan 8.150 nan 0.000 0.450 166 K N -0.369 120.016 120.400 -0.024 0.000 2.059 166 K HA -0.256 4.064 4.320 -0.001 0.000 0.212 166 K C 1.976 178.572 176.600 -0.006 0.000 1.050 166 K CA 2.044 58.323 56.287 -0.014 0.000 0.927 166 K CB -0.241 32.250 32.500 -0.015 0.000 0.714 166 K HN 0.685 nan 8.250 nan 0.000 0.447 167 E N -0.385 119.811 120.200 -0.007 0.000 2.072 167 E HA -0.171 4.179 4.350 -0.001 0.000 0.191 167 E C 1.996 178.606 176.600 0.016 0.000 0.985 167 E CA 0.976 57.382 56.400 0.010 0.000 0.801 167 E CB -0.100 29.606 29.700 0.010 0.000 0.750 167 E HN 0.456 nan 8.360 nan 0.000 0.452 168 A N 1.192 123.994 122.820 -0.031 0.000 1.898 168 A HA -0.160 4.160 4.320 -0.001 0.000 0.216 168 A C 2.169 179.738 177.584 -0.023 0.000 1.181 168 A CA 0.990 52.974 52.037 -0.088 0.000 0.620 168 A CB -0.572 18.351 19.000 -0.129 0.000 0.819 168 A HN 0.128 nan 8.150 nan 0.000 0.442 169 I N -0.135 120.429 120.570 -0.010 0.000 2.208 169 I HA -0.318 3.851 4.170 -0.001 0.000 0.245 169 I C 2.917 179.049 176.117 0.025 0.000 1.097 169 I CA 1.184 62.488 61.300 0.006 0.000 1.363 169 I CB -0.206 37.795 38.000 0.002 0.000 1.051 169 I HN 0.363 nan 8.210 nan 0.000 0.413 170 A N 0.064 122.900 122.820 0.027 0.000 1.969 170 A HA -0.226 4.094 4.320 -0.001 0.000 0.218 170 A C 2.184 179.784 177.584 0.027 0.000 1.169 170 A CA 1.197 53.244 52.037 0.017 0.000 0.635 170 A CB -0.834 18.170 19.000 0.006 0.000 0.810 170 A HN 0.422 nan 8.150 nan 0.000 0.445 171 F N 0.984 120.870 119.950 -0.106 0.000 2.075 171 F HA -0.062 4.465 4.527 -0.001 0.000 0.297 171 F C 2.572 178.297 175.800 -0.126 0.000 1.113 171 F CA 1.070 58.986 58.000 -0.140 0.000 1.218 171 F CB -0.612 38.238 39.000 -0.251 0.000 0.984 171 F HN 0.249 nan 8.300 nan 0.000 0.472 172 A N 0.063 123.019 122.820 0.227 0.000 1.877 172 A HA -0.216 4.104 4.320 -0.001 0.000 0.216 172 A C 2.004 179.623 177.584 0.058 0.000 1.186 172 A CA 2.034 54.152 52.037 0.136 0.000 0.620 172 A CB -1.172 17.867 19.000 0.065 0.000 0.822 172 A HN 0.427 nan 8.150 nan 0.000 0.443 173 D N 0.151 120.568 120.400 0.029 0.000 2.126 173 D HA -0.164 4.476 4.640 -0.001 0.000 0.190 173 D C 2.208 178.492 176.300 -0.026 0.000 1.001 173 D CA 1.895 55.896 54.000 0.001 0.000 0.841 173 D CB -0.535 40.261 40.800 -0.006 0.000 0.949 173 D HN 0.443 nan 8.370 nan 0.000 0.446 174 A N 0.369 123.151 122.820 -0.063 0.000 1.933 174 A HA -0.151 4.169 4.320 -0.001 0.000 0.218 174 A C 2.544 180.063 177.584 -0.109 0.000 1.175 174 A CA 1.406 53.373 52.037 -0.115 0.000 0.628 174 A CB -0.753 18.119 19.000 -0.212 0.000 0.814 174 A HN 0.164 nan 8.150 nan 0.000 0.444 175 V N 0.035 119.900 119.914 -0.082 0.000 2.287 175 V HA -0.204 3.915 4.120 -0.001 0.000 0.248 175 V C 1.087 177.160 176.094 -0.034 0.000 1.053 175 V CA 1.781 64.054 62.300 -0.046 0.000 1.027 175 V CB -1.118 30.726 31.823 0.036 0.000 0.646 175 V HN 0.807 nan 8.190 nan 0.000 0.447 176 D N 0.034 120.425 120.400 -0.015 0.000 2.990 176 D HA -0.156 4.483 4.640 -0.001 0.000 0.245 176 D C -0.289 176.009 176.300 -0.004 0.000 1.120 176 D CA 0.926 54.920 54.000 -0.010 0.000 0.838 176 D CB -0.943 39.844 40.800 -0.022 0.000 1.000 176 D HN 0.566 nan 8.370 nan 0.000 0.420 177 S N 1.425 117.132 115.700 0.011 0.000 2.541 177 S HA 0.710 5.180 4.470 -0.001 0.000 0.271 177 S C -2.184 172.439 174.600 0.038 0.000 1.133 177 S CA -1.044 57.167 58.200 0.018 0.000 0.876 177 S CB 1.948 65.153 63.200 0.010 0.000 1.105 177 S HN -0.053 nan 8.310 nan 0.000 0.470 178 P HA 0.132 nan 4.420 nan 0.000 0.222 178 P C 0.876 178.222 177.300 0.077 0.000 1.147 178 P CA 0.994 64.125 63.100 0.053 0.000 0.790 178 P CB 0.112 31.839 31.700 0.045 0.000 0.780 179 A N -1.970 120.902 122.820 0.087 0.000 2.251 179 A HA 0.049 4.369 4.320 -0.001 0.000 0.209 179 A C 0.845 178.532 177.584 0.172 0.000 1.187 179 A CA 0.104 52.220 52.037 0.132 0.000 0.823 179 A CB -0.864 18.223 19.000 0.144 0.000 0.846 179 A HN 0.306 nan 8.150 nan 0.000 0.486 180 C N 2.067 121.445 119.300 0.130 0.000 2.223 180 C HA 0.624 5.084 4.460 -0.001 0.000 0.324 180 C C -0.205 174.859 174.990 0.124 0.000 1.196 180 C CA -0.902 58.205 59.018 0.148 0.000 1.628 180 C CB -0.801 26.991 27.740 0.088 0.000 2.229 180 C HN 0.365 nan 8.230 nan 0.000 0.486 181 K N 3.680 124.165 120.400 0.141 0.000 2.346 181 K HA 0.692 5.012 4.320 -0.001 0.000 0.238 181 K C -0.726 175.915 176.600 0.069 0.000 1.039 181 K CA -0.582 55.769 56.287 0.106 0.000 0.861 181 K CB 1.651 34.230 32.500 0.133 0.000 1.278 181 K HN 0.412 nan 8.250 nan 0.000 0.460 182 V N 1.027 120.967 119.914 0.042 0.000 2.713 182 V HA 0.332 4.452 4.120 -0.001 0.000 0.307 182 V C -0.201 175.900 176.094 0.011 0.000 1.052 182 V CA -0.701 61.597 62.300 -0.004 0.000 0.967 182 V CB 1.607 33.416 31.823 -0.024 0.000 1.019 182 V HN 0.624 nan 8.190 nan 0.000 0.459 183 Q N 3.287 123.073 119.800 -0.023 0.000 2.310 183 Q HA 0.611 4.950 4.340 -0.001 0.000 0.270 183 Q C -1.911 174.030 176.000 -0.099 0.000 1.025 183 Q CA -0.553 55.220 55.803 -0.051 0.000 0.772 183 Q CB 1.752 30.444 28.738 -0.076 0.000 1.253 183 Q HN 0.698 nan 8.270 nan 0.000 0.450 184 L N 2.384 123.541 121.223 -0.110 0.000 2.334 184 L HA 0.568 4.908 4.340 -0.001 0.000 0.272 184 L C -0.447 176.158 176.870 -0.441 0.000 1.020 184 L CA -0.840 53.900 54.840 -0.166 0.000 0.812 184 L CB 1.757 43.816 42.059 -0.000 0.000 1.264 184 L HN 0.655 nan 8.230 nan 0.000 0.439 185 D N 0.165 120.413 120.400 -0.254 0.000 2.549 185 D HA 0.118 4.758 4.640 -0.001 0.000 0.251 185 D C 0.970 177.200 176.300 -0.117 0.000 1.153 185 D CA -0.235 53.658 54.000 -0.179 0.000 0.861 185 D CB 2.166 43.077 40.800 0.185 0.000 1.207 185 D HN 0.706 nan 8.370 nan 0.000 0.543 186 T N 1.348 115.811 114.554 -0.153 0.000 2.822 186 T HA -0.223 4.126 4.350 -0.001 0.000 0.270 186 T C 1.838 176.629 174.700 0.153 0.000 1.064 186 T CA 0.746 62.907 62.100 0.102 0.000 1.131 186 T CB -0.392 68.582 68.868 0.177 0.000 0.858 186 T HN 0.408 nan 8.240 nan 0.000 0.483 187 F N 2.337 122.257 119.950 -0.049 0.000 2.084 187 F HA -0.048 4.478 4.527 -0.001 0.000 0.296 187 F C 2.553 178.288 175.800 -0.108 0.000 1.111 187 F CA 1.445 59.382 58.000 -0.105 0.000 1.224 187 F CB -0.515 38.341 39.000 -0.240 0.000 0.991 187 F HN 0.176 nan 8.300 nan 0.000 0.471 188 H N 0.957 119.979 119.070 -0.081 0.000 2.389 188 H HA -0.102 4.454 4.556 -0.001 0.000 0.299 188 H C 2.216 177.409 175.328 -0.226 0.000 1.081 188 H CA 1.977 57.903 56.048 -0.202 0.000 1.345 188 H CB -0.784 28.969 29.762 -0.015 0.000 1.393 188 H HN 0.438 nan 8.280 nan 0.000 0.520 189 M N -0.084 119.472 119.600 -0.074 0.000 2.394 189 M HA -0.026 4.454 4.480 -0.001 0.000 0.264 189 M C 1.720 177.769 176.300 -0.417 0.000 1.073 189 M CA 1.535 56.698 55.300 -0.227 0.000 1.111 189 M CB -0.398 32.068 32.600 -0.224 0.000 1.401 189 M HN -0.071 nan 8.290 nan 0.000 0.448 190 N N 1.422 119.964 118.700 -0.263 0.000 2.453 190 N HA 0.009 4.748 4.740 -0.001 0.000 0.183 190 N C 1.253 176.639 175.510 -0.207 0.000 1.041 190 N CA 1.045 53.991 53.050 -0.173 0.000 0.900 190 N CB -0.065 38.454 38.487 0.054 0.000 0.961 190 N HN 0.509 nan 8.380 nan 0.000 0.443 191 I N -0.722 119.703 120.570 -0.241 0.000 2.729 191 I HA 0.029 4.199 4.170 -0.001 0.000 0.256 191 I C 1.762 177.790 176.117 -0.148 0.000 1.115 191 I CA 0.407 61.603 61.300 -0.173 0.000 1.446 191 I CB 0.075 37.973 38.000 -0.171 0.000 1.176 191 I HN 0.044 nan 8.210 nan 0.000 0.446 192 E N 0.454 120.556 120.200 -0.164 0.000 2.132 192 E HA 0.066 4.416 4.350 -0.001 0.000 0.193 192 E C 0.419 176.919 176.600 -0.167 0.000 0.951 192 E CA 0.340 56.654 56.400 -0.143 0.000 0.843 192 E CB -0.025 29.605 29.700 -0.116 0.000 0.807 192 E HN 0.268 nan 8.360 nan 0.000 0.467 193 E N 1.418 121.477 120.200 -0.235 0.000 2.415 193 E HA 0.011 4.361 4.350 -0.001 0.000 0.263 193 E C 0.764 177.204 176.600 -0.266 0.000 0.995 193 E CA 0.159 56.403 56.400 -0.261 0.000 0.915 193 E CB 1.043 30.528 29.700 -0.359 0.000 0.951 193 E HN -0.047 nan 8.360 nan 0.000 0.449 194 T N 1.440 115.891 114.554 -0.171 0.000 2.812 194 T HA -0.077 4.273 4.350 -0.001 0.000 0.264 194 T C 0.775 175.404 174.700 -0.119 0.000 1.042 194 T CA 1.119 63.145 62.100 -0.122 0.000 1.140 194 T CB 0.198 69.022 68.868 -0.073 0.000 0.870 194 T HN 0.325 nan 8.240 nan 0.000 0.445 195 S N -0.596 115.031 115.700 -0.122 0.000 2.561 195 S HA 0.467 4.937 4.470 -0.001 0.000 0.303 195 S C 0.284 174.843 174.600 -0.069 0.000 1.110 195 S CA -0.780 57.388 58.200 -0.053 0.000 1.034 195 S CB 0.390 63.587 63.200 -0.005 0.000 1.010 195 S HN 0.206 nan 8.310 nan 0.000 0.482 196 F N 3.852 123.787 119.950 -0.026 0.000 2.075 196 F HA -0.051 4.476 4.527 -0.001 0.000 0.297 196 F C 2.560 178.355 175.800 -0.007 0.000 1.113 196 F CA 2.064 60.051 58.000 -0.020 0.000 1.218 196 F CB -0.165 38.813 39.000 -0.038 0.000 0.984 196 F HN 0.702 nan 8.300 nan 0.000 0.472 197 R N 0.245 120.862 120.500 0.195 0.000 2.092 197 R HA -0.104 4.235 4.340 -0.001 0.000 0.231 197 R C 1.514 177.847 176.300 0.056 0.000 1.119 197 R CA 1.925 58.087 56.100 0.103 0.000 0.970 197 R CB -1.084 29.262 30.300 0.077 0.000 0.864 197 R HN 0.088 nan 8.270 nan 0.000 0.440 198 D N 1.102 121.526 120.400 0.041 0.000 2.144 198 D HA -0.096 4.544 4.640 -0.001 0.000 0.199 198 D C 1.928 178.231 176.300 0.006 0.000 0.984 198 D CA 1.809 55.819 54.000 0.016 0.000 0.834 198 D CB -0.310 40.492 40.800 0.005 0.000 0.955 198 D HN 0.446 nan 8.370 nan 0.000 0.465 199 A N 0.992 123.812 122.820 0.001 0.000 1.855 199 A HA -0.131 4.189 4.320 -0.001 0.000 0.215 199 A C 2.159 179.751 177.584 0.012 0.000 1.191 199 A CA 0.800 52.832 52.037 -0.009 0.000 0.613 199 A CB -0.473 18.505 19.000 -0.037 0.000 0.829 199 A HN 0.084 nan 8.150 nan 0.000 0.442 200 I N 0.290 120.881 120.570 0.036 0.000 2.127 200 I HA -0.251 3.919 4.170 -0.001 0.000 0.241 200 I C 2.538 178.648 176.117 -0.012 0.000 1.075 200 I CA 1.319 62.627 61.300 0.013 0.000 1.334 200 I CB -1.571 36.424 38.000 -0.007 0.000 1.040 200 I HN 0.290 nan 8.210 nan 0.000 0.405 201 L N 0.691 121.915 121.223 0.001 0.000 2.081 201 L HA -0.221 4.118 4.340 -0.001 0.000 0.212 201 L C 2.665 179.536 176.870 0.003 0.000 1.080 201 L CA 1.442 56.284 54.840 0.003 0.000 0.754 201 L CB -0.722 41.344 42.059 0.011 0.000 0.893 201 L HN 0.232 nan 8.230 nan 0.000 0.433 202 A N -1.394 121.427 122.820 0.002 0.000 2.125 202 A HA -0.177 4.143 4.320 -0.001 0.000 0.219 202 A C 2.054 179.639 177.584 0.002 0.000 1.156 202 A CA 1.340 53.378 52.037 0.001 0.000 0.671 202 A CB -0.821 18.177 19.000 -0.003 0.000 0.794 202 A HN 0.582 nan 8.150 nan 0.000 0.459 203 C N 0.058 119.357 119.300 -0.003 0.000 2.625 203 C HA 0.204 4.663 4.460 -0.001 0.000 0.285 203 C C 1.119 176.114 174.990 0.008 0.000 1.279 203 C CA -0.711 58.305 59.018 -0.003 0.000 1.698 203 C CB -1.925 25.803 27.740 -0.020 0.000 1.821 203 C HN 0.528 nan 8.230 nan 0.000 0.600 204 K N 1.111 121.520 120.400 0.015 0.000 2.466 204 K HA 0.222 4.541 4.320 -0.001 0.000 0.278 204 K C 1.354 177.983 176.600 0.049 0.000 1.048 204 K CA 1.257 57.565 56.287 0.034 0.000 1.088 204 K CB -0.143 32.374 32.500 0.029 0.000 0.884 204 K HN 0.546 nan 8.250 nan 0.000 0.478 205 G N 3.845 112.691 108.800 0.077 0.000 2.189 205 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.267 205 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.267 205 G C 0.424 175.374 174.900 0.084 0.000 0.975 205 G CA 0.826 45.975 45.100 0.082 0.000 0.644 205 G HN 0.717 nan 8.290 nan 0.000 0.537 206 K N -1.070 119.375 120.400 0.075 0.000 2.478 206 K HA 0.422 4.742 4.320 -0.001 0.000 0.205 206 K C 0.373 177.018 176.600 0.076 0.000 1.033 206 K CA -0.414 55.915 56.287 0.069 0.000 1.091 206 K CB 0.693 33.218 32.500 0.043 0.000 0.844 206 K HN 0.306 nan 8.250 nan 0.000 0.507 207 M N 0.647 120.307 119.600 0.100 0.000 2.084 207 M HA 0.215 4.694 4.480 -0.001 0.000 0.351 207 M C 0.788 177.238 176.300 0.249 0.000 1.240 207 M CA -0.022 55.323 55.300 0.074 0.000 1.083 207 M CB 1.303 33.808 32.600 -0.160 0.000 1.593 207 M HN 0.154 nan 8.290 nan 0.000 0.463 208 G N 2.319 111.243 108.800 0.207 0.000 2.719 208 G HA2 0.077 4.037 3.960 -0.001 0.000 0.211 208 G HA3 0.077 4.037 3.960 -0.001 0.000 0.211 208 G C -0.232 174.890 174.900 0.370 0.000 1.140 208 G CA 0.236 45.495 45.100 0.265 0.000 0.790 208 G HN 0.679 nan 8.290 nan 0.000 0.529 209 H N -1.929 117.257 119.070 0.192 0.000 3.024 209 H HA 0.558 5.113 4.556 -0.001 0.000 0.324 209 H C -2.494 172.939 175.328 0.176 0.000 1.347 209 H CA -1.830 54.342 56.048 0.207 0.000 1.182 209 H CB 1.233 31.030 29.762 0.059 0.000 1.889 209 H HN -0.096 nan 8.280 nan 0.000 0.528 210 F N 2.692 122.373 119.950 -0.448 0.000 2.574 210 F HA 0.441 4.967 4.527 -0.001 0.000 0.313 210 F C -1.096 174.518 175.800 -0.310 0.000 1.130 210 F CA -0.243 57.544 58.000 -0.355 0.000 0.936 210 F CB 1.465 40.367 39.000 -0.164 0.000 1.219 210 F HN 0.671 nan 8.300 nan 0.000 0.445 211 H N 5.840 124.489 119.070 -0.702 0.000 2.459 211 H HA 0.573 5.129 4.556 -0.001 0.000 0.332 211 H C -0.922 174.225 175.328 -0.302 0.000 1.094 211 H CA -1.021 54.791 56.048 -0.394 0.000 1.224 211 H CB 1.720 31.308 29.762 -0.290 0.000 1.449 211 H HN 0.378 nan 8.280 nan 0.000 0.484 212 L N 2.958 124.210 121.223 0.049 0.000 2.307 212 L HA 0.625 4.964 4.340 -0.001 0.000 0.284 212 L C 0.361 177.298 176.870 0.112 0.000 1.023 212 L CA -0.587 54.346 54.840 0.156 0.000 0.810 212 L CB 1.698 43.853 42.059 0.160 0.000 1.231 212 L HN 0.786 nan 8.230 nan 0.000 0.423 213 G N 1.730 110.706 108.800 0.294 0.000 2.691 213 G HA2 0.297 4.256 3.960 -0.001 0.000 0.298 213 G HA3 0.297 4.256 3.960 -0.001 0.000 0.298 213 G C -1.113 174.002 174.900 0.358 0.000 1.471 213 G CA -0.552 44.673 45.100 0.207 0.000 0.912 213 G HN 0.355 nan 8.290 nan 0.000 0.553 214 E N 0.498 120.880 120.200 0.302 0.000 2.435 214 E HA 0.371 4.720 4.350 -0.001 0.000 0.254 214 E C 1.862 178.604 176.600 0.235 0.000 1.289 214 E CA 0.257 56.817 56.400 0.267 0.000 0.983 214 E CB 0.875 30.692 29.700 0.195 0.000 1.010 214 E HN 0.600 nan 8.360 nan 0.000 0.509 215 A N 1.668 124.590 122.820 0.171 0.000 1.948 215 A HA -0.251 4.069 4.320 -0.001 0.000 0.220 215 A C 1.139 178.930 177.584 0.345 0.000 1.177 215 A CA 2.262 54.422 52.037 0.205 0.000 0.636 215 A CB -0.607 18.454 19.000 0.102 0.000 0.815 215 A HN 0.587 nan 8.150 nan 0.000 0.449 216 N N -1.929 116.901 118.700 0.217 0.000 2.321 216 N HA 0.159 4.898 4.740 -0.001 0.000 0.242 216 N C 0.092 175.613 175.510 0.019 0.000 1.141 216 N CA 0.025 53.170 53.050 0.159 0.000 0.864 216 N CB 0.040 38.578 38.487 0.087 0.000 1.100 216 N HN 0.459 nan 8.380 nan 0.000 0.510 217 R N -0.995 119.507 120.500 0.003 0.000 3.776 217 R HA -0.142 4.197 4.340 -0.001 0.000 0.312 217 R C -0.581 175.679 176.300 -0.067 0.000 1.181 217 R CA 0.418 56.447 56.100 -0.119 0.000 0.836 217 R CB -2.453 27.681 30.300 -0.277 0.000 1.324 217 R HN 0.376 nan 8.270 nan 0.000 0.501 218 L N 0.740 121.959 121.223 -0.006 0.000 2.479 218 L HA 0.375 4.714 4.340 -0.001 0.000 0.249 218 L C -1.648 175.215 176.870 -0.011 0.000 1.178 218 L CA -2.021 52.810 54.840 -0.015 0.000 0.811 218 L CB 0.265 42.325 42.059 0.003 0.000 1.187 218 L HN -0.267 nan 8.230 nan 0.000 0.480 219 P HA 0.100 nan 4.420 nan 0.000 0.268 219 P C -2.483 174.764 177.300 -0.088 0.000 1.205 219 P CA -0.890 62.170 63.100 -0.066 0.000 0.771 219 P CB 0.016 31.679 31.700 -0.063 0.000 0.858 220 P HA 0.037 nan 4.420 nan 0.000 0.262 220 P C 0.964 177.837 177.300 -0.712 0.000 1.182 220 P CA 1.412 64.303 63.100 -0.350 0.000 0.761 220 P CB 0.056 31.447 31.700 -0.514 0.000 0.795 221 G N 2.750 111.010 108.800 -0.899 0.000 2.195 221 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.224 221 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.224 221 G C 0.782 175.332 174.900 -0.585 0.000 0.990 221 G CA -0.188 43.945 45.100 -1.613 0.000 0.639 221 G HN 0.543 nan 8.290 nan 0.000 0.514 222 E N 0.075 120.122 120.200 -0.255 0.000 2.476 222 E HA 0.384 4.733 4.350 -0.001 0.000 0.199 222 E C 1.491 178.084 176.600 -0.013 0.000 1.021 222 E CA 0.393 56.727 56.400 -0.110 0.000 0.907 222 E CB 0.670 30.323 29.700 -0.078 0.000 0.974 222 E HN 0.555 nan 8.360 nan 0.000 0.489 223 G N 0.631 109.470 108.800 0.065 0.000 3.251 223 G HA2 0.193 4.153 3.960 -0.001 0.000 0.248 223 G HA3 0.193 4.153 3.960 -0.001 0.000 0.248 223 G C 0.120 175.073 174.900 0.088 0.000 1.320 223 G CA -0.711 44.440 45.100 0.085 0.000 0.982 223 G HN 0.063 nan 8.290 nan 0.000 0.575 224 R N -0.498 120.015 120.500 0.022 0.000 2.359 224 R HA 0.314 4.654 4.340 -0.001 0.000 0.231 224 R C 0.273 176.464 176.300 -0.182 0.000 0.913 224 R CA -0.379 55.699 56.100 -0.036 0.000 1.075 224 R CB -0.292 29.995 30.300 -0.021 0.000 1.087 224 R HN 0.194 nan 8.270 nan 0.000 0.515 225 L N 3.241 124.246 121.223 -0.365 0.000 2.483 225 L HA 0.144 4.484 4.340 -0.001 0.000 0.276 225 L C -1.622 174.715 176.870 -0.887 0.000 1.213 225 L CA -1.631 52.732 54.840 -0.795 0.000 0.843 225 L CB 0.450 41.699 42.059 -1.350 0.000 1.107 225 L HN -0.010 nan 8.230 nan 0.000 0.487 226 P HA -0.001 nan 4.420 nan 0.000 0.231 226 P C 0.242 177.324 177.300 -0.363 0.000 1.811 226 P CA -0.128 62.698 63.100 -0.457 0.000 1.051 226 P CB -0.176 31.294 31.700 -0.384 0.000 1.951 227 W N 1.031 122.361 121.300 0.051 0.000 2.342 227 W HA -0.152 4.508 4.660 -0.001 0.000 0.297 227 W C 1.735 178.407 176.519 0.255 0.000 1.213 227 W CA 0.516 58.002 57.345 0.234 0.000 1.251 227 W CB -0.712 29.040 29.460 0.486 0.000 1.136 227 W HN 0.186 nan 8.180 nan 0.000 0.526 228 D N -0.057 120.541 120.400 0.331 0.000 2.144 228 D HA -0.197 4.443 4.640 -0.001 0.000 0.199 228 D C 1.845 178.238 176.300 0.156 0.000 0.984 228 D CA 1.475 55.601 54.000 0.210 0.000 0.834 228 D CB -0.461 40.411 40.800 0.119 0.000 0.955 228 D HN 0.327 nan 8.370 nan 0.000 0.465 229 E N 0.197 120.446 120.200 0.080 0.000 2.028 229 E HA -0.115 4.235 4.350 -0.001 0.000 0.190 229 E C 2.322 178.948 176.600 0.043 0.000 0.984 229 E CA 0.439 56.862 56.400 0.039 0.000 0.800 229 E CB -0.017 29.675 29.700 -0.014 0.000 0.758 229 E HN 0.191 nan 8.360 nan 0.000 0.448 230 I N 0.264 120.830 120.570 -0.007 0.000 2.069 230 I HA -0.309 3.861 4.170 -0.001 0.000 0.237 230 I C 2.243 178.310 176.117 -0.084 0.000 1.053 230 I CA 1.474 62.750 61.300 -0.040 0.000 1.311 230 I CB -0.417 37.533 38.000 -0.082 0.000 1.030 230 I HN 0.125 nan 8.210 nan 0.000 0.398 231 F N 0.759 120.773 119.950 0.108 0.000 2.293 231 F HA -0.093 4.434 4.527 -0.001 0.000 0.300 231 F C 2.484 178.287 175.800 0.006 0.000 1.086 231 F CA 1.201 59.224 58.000 0.040 0.000 1.375 231 F CB -0.882 38.144 39.000 0.043 0.000 1.045 231 F HN 0.052 nan 8.300 nan 0.000 0.516 232 G N -0.347 108.558 108.800 0.175 0.000 2.408 232 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.217 232 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.217 232 G C 1.883 176.818 174.900 0.058 0.000 1.150 232 G CA 0.765 45.925 45.100 0.101 0.000 0.776 232 G HN 0.425 nan 8.290 nan 0.000 0.542 233 A N 0.604 123.442 122.820 0.031 0.000 1.898 233 A HA 0.151 4.470 4.320 -0.001 0.000 0.216 233 A C 2.420 179.990 177.584 -0.024 0.000 1.181 233 A CA 1.107 53.146 52.037 0.003 0.000 0.620 233 A CB -0.409 18.590 19.000 -0.002 0.000 0.819 233 A HN 0.334 nan 8.150 nan 0.000 0.442 234 L N -0.857 120.321 121.223 -0.074 0.000 2.079 234 L HA -0.213 4.126 4.340 -0.001 0.000 0.210 234 L C 2.626 179.525 176.870 0.048 0.000 1.081 234 L CA 1.938 56.730 54.840 -0.080 0.000 0.752 234 L CB -0.378 41.576 42.059 -0.175 0.000 0.896 234 L HN 0.395 nan 8.230 nan 0.000 0.433 235 K N -0.073 120.365 120.400 0.063 0.000 2.097 235 K HA -0.177 4.143 4.320 -0.001 0.000 0.205 235 K C 2.081 178.711 176.600 0.049 0.000 1.050 235 K CA 1.075 57.402 56.287 0.067 0.000 0.938 235 K CB 0.070 32.609 32.500 0.065 0.000 0.718 235 K HN 0.227 nan 8.250 nan 0.000 0.442 236 E N 0.539 120.762 120.200 0.039 0.000 2.038 236 E HA -0.199 4.150 4.350 -0.001 0.000 0.195 236 E C 1.813 178.433 176.600 0.034 0.000 1.000 236 E CA 1.734 58.152 56.400 0.031 0.000 0.803 236 E CB -0.160 29.555 29.700 0.025 0.000 0.750 236 E HN 0.495 nan 8.360 nan 0.000 0.448 237 I N -2.417 118.174 120.570 0.035 0.000 3.444 237 I HA 0.180 4.350 4.170 -0.001 0.000 0.287 237 I C 1.048 177.209 176.117 0.073 0.000 1.302 237 I CA 0.609 61.937 61.300 0.046 0.000 1.368 237 I CB -0.464 37.557 38.000 0.035 0.000 1.048 237 I HN 0.081 nan 8.210 nan 0.000 0.487 238 G N 1.714 110.558 108.800 0.073 0.000 2.314 238 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.292 238 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.292 238 G C -0.118 174.845 174.900 0.105 0.000 1.059 238 G CA 0.316 45.458 45.100 0.071 0.000 0.982 238 G HN 0.736 nan 8.290 nan 0.000 0.505 239 Y N 0.905 121.199 120.300 -0.009 0.000 2.336 239 Y HA 0.443 4.993 4.550 -0.001 0.000 0.335 239 Y C 0.934 176.840 175.900 0.009 0.000 1.046 239 Y CA -0.149 57.947 58.100 -0.007 0.000 1.198 239 Y CB 1.131 39.564 38.460 -0.045 0.000 1.182 239 Y HN 0.279 nan 8.280 nan 0.000 0.502 240 D N 2.227 122.329 120.400 -0.496 0.000 2.513 240 D HA 0.221 4.860 4.640 -0.001 0.000 0.222 240 D C 0.833 176.803 176.300 -0.551 0.000 1.210 240 D CA -0.144 53.623 54.000 -0.388 0.000 0.825 240 D CB 0.055 40.752 40.800 -0.173 0.000 1.037 240 D HN 0.635 nan 8.370 nan 0.000 0.506 241 G N 0.507 108.577 108.800 -1.217 0.000 2.570 241 G HA2 0.375 4.335 3.960 -0.001 0.000 0.276 241 G HA3 0.375 4.335 3.960 -0.001 0.000 0.276 241 G C 0.392 175.169 174.900 -0.206 0.000 1.346 241 G CA -0.149 44.544 45.100 -0.678 0.000 1.034 241 G HN 0.240 nan 8.290 nan 0.000 0.512 242 T N -1.374 113.267 114.554 0.145 0.000 2.930 242 T HA 0.441 4.791 4.350 -0.001 0.000 0.306 242 T C -0.073 174.954 174.700 0.545 0.000 1.045 242 T CA -0.224 62.062 62.100 0.311 0.000 1.134 242 T CB 0.880 69.908 68.868 0.267 0.000 0.961 242 T HN 0.177 nan 8.240 nan 0.000 0.545 243 I N 3.825 124.666 120.570 0.451 0.000 2.468 243 I HA 0.388 4.558 4.170 -0.001 0.000 0.284 243 I C -0.132 176.234 176.117 0.415 0.000 1.038 243 I CA -1.042 60.533 61.300 0.459 0.000 1.083 243 I CB 1.333 39.578 38.000 0.408 0.000 1.223 243 I HN 0.796 nan 8.210 nan 0.000 0.443 244 V N 6.544 126.717 119.914 0.432 0.000 2.656 244 V HA 0.695 4.814 4.120 -0.001 0.000 0.307 244 V C -0.154 176.035 176.094 0.158 0.000 1.051 244 V CA -0.899 61.600 62.300 0.332 0.000 0.893 244 V CB 2.022 34.090 31.823 0.407 0.000 0.999 244 V HN 0.700 nan 8.190 nan 0.000 0.426 245 M N 2.457 122.096 119.600 0.065 0.000 2.235 245 M HA 0.642 5.121 4.480 -0.001 0.000 0.351 245 M C -0.133 176.025 176.300 -0.237 0.000 1.178 245 M CA 0.158 55.420 55.300 -0.064 0.000 1.143 245 M CB 1.091 33.666 32.600 -0.043 0.000 1.530 245 M HN 0.808 nan 8.290 nan 0.000 0.461 246 E N 3.020 123.007 120.200 -0.354 0.000 3.374 246 E HA 0.422 4.772 4.350 -0.001 0.000 0.223 246 E C -2.633 173.540 176.600 -0.712 0.000 1.210 246 E CA -1.929 54.113 56.400 -0.597 0.000 0.987 246 E CB 1.112 30.344 29.700 -0.781 0.000 1.322 246 E HN 0.482 nan 8.360 nan 0.000 0.404 247 P HA 0.210 nan 4.420 nan 0.000 0.287 247 P C -1.131 175.777 177.300 -0.653 0.000 1.281 247 P CA -0.152 62.689 63.100 -0.432 0.000 0.781 247 P CB 0.259 31.895 31.700 -0.106 0.000 0.903 248 F N 3.049 122.875 119.950 -0.207 0.000 2.434 248 F HA 0.435 4.962 4.527 -0.001 0.000 0.355 248 F C 1.123 176.781 175.800 -0.236 0.000 1.115 248 F CA -0.192 57.658 58.000 -0.249 0.000 1.010 248 F CB 1.212 40.029 39.000 -0.306 0.000 1.234 248 F HN 0.191 nan 8.300 nan 0.000 0.439 249 M N 1.518 121.056 119.600 -0.103 0.000 2.289 249 M HA 0.284 4.764 4.480 -0.001 0.000 0.335 249 M C 0.048 176.272 176.300 -0.126 0.000 0.961 249 M CA 0.091 55.319 55.300 -0.121 0.000 1.018 249 M CB 0.950 33.460 32.600 -0.149 0.000 1.678 249 M HN 0.268 nan 8.290 nan 0.000 0.589 250 R N 2.227 122.646 120.500 -0.135 0.000 2.445 250 R HA 0.392 4.732 4.340 -0.001 0.000 0.308 250 R C -0.253 175.975 176.300 -0.120 0.000 0.961 250 R CA -0.501 55.526 56.100 -0.122 0.000 0.862 250 R CB 1.843 32.065 30.300 -0.131 0.000 1.144 250 R HN 0.141 nan 8.270 nan 0.000 0.447 251 K N 0.269 120.612 120.400 -0.094 0.000 2.399 251 K HA 0.572 4.891 4.320 -0.001 0.000 0.247 251 K C 0.693 177.262 176.600 -0.053 0.000 1.036 251 K CA -0.119 56.116 56.287 -0.086 0.000 0.977 251 K CB 0.710 33.191 32.500 -0.032 0.000 1.272 251 K HN 0.508 nan 8.250 nan 0.000 0.501 252 G N -1.164 107.629 108.800 -0.011 0.000 2.253 252 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.251 252 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.251 252 G C 0.397 175.293 174.900 -0.007 0.000 0.998 252 G CA 0.106 45.211 45.100 0.008 0.000 0.621 252 G HN 0.986 nan 8.290 nan 0.000 0.524 253 G N -0.803 107.966 108.800 -0.053 0.000 2.613 253 G HA2 0.579 4.539 3.960 -0.001 0.000 0.303 253 G HA3 0.579 4.539 3.960 -0.001 0.000 0.303 253 G C 1.059 175.920 174.900 -0.066 0.000 1.312 253 G CA 1.025 46.086 45.100 -0.065 0.000 1.036 253 G HN 0.534 nan 8.290 nan 0.000 0.513 254 S N -1.092 114.570 115.700 -0.064 0.000 2.368 254 S HA -0.148 4.322 4.470 -0.001 0.000 0.224 254 S C 2.636 177.180 174.600 -0.093 0.000 1.029 254 S CA 1.302 59.510 58.200 0.014 0.000 0.988 254 S CB -0.283 63.023 63.200 0.176 0.000 0.838 254 S HN 0.736 nan 8.310 nan 0.000 0.462 255 V N 1.444 121.083 119.914 -0.458 0.000 2.427 255 V HA -0.117 4.003 4.120 -0.001 0.000 0.248 255 V C 1.883 177.739 176.094 -0.396 0.000 1.051 255 V CA 2.208 64.125 62.300 -0.639 0.000 1.048 255 V CB -1.024 30.149 31.823 -1.083 0.000 0.666 255 V HN 0.415 nan 8.190 nan 0.000 0.456 256 S N 0.932 116.436 115.700 -0.327 0.000 2.359 256 S HA -0.293 4.177 4.470 -0.001 0.000 0.223 256 S C 2.069 176.390 174.600 -0.465 0.000 1.039 256 S CA 2.354 60.349 58.200 -0.342 0.000 1.042 256 S CB -0.673 62.390 63.200 -0.228 0.000 0.915 256 S HN 0.800 nan 8.310 nan 0.000 0.439 257 R N 1.519 121.851 120.500 -0.279 0.000 2.120 257 R HA -0.014 4.326 4.340 -0.001 0.000 0.234 257 R C 2.243 178.437 176.300 -0.177 0.000 1.123 257 R CA 1.215 57.195 56.100 -0.200 0.000 0.975 257 R CB -0.459 29.947 30.300 0.177 0.000 0.866 257 R HN 0.388 nan 8.270 nan 0.000 0.446 258 A N 0.671 123.420 122.820 -0.117 0.000 2.015 258 A HA -0.053 4.267 4.320 -0.001 0.000 0.219 258 A C 1.863 179.373 177.584 -0.125 0.000 1.163 258 A CA 1.355 53.355 52.037 -0.061 0.000 0.646 258 A CB -0.067 19.082 19.000 0.248 0.000 0.806 258 A HN 0.334 nan 8.150 nan 0.000 0.448 259 V N -4.431 115.289 119.914 -0.323 0.000 3.483 259 V HA 0.561 4.681 4.120 -0.001 0.000 0.301 259 V C 1.076 176.902 176.094 -0.447 0.000 1.389 259 V CA 0.275 62.335 62.300 -0.400 0.000 1.101 259 V CB -0.844 30.498 31.823 -0.801 0.000 0.971 259 V HN 1.353 nan 8.190 nan 0.000 0.434 260 G N 0.769 109.186 108.800 -0.639 0.000 2.272 260 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.280 260 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.280 260 G C -0.045 174.071 174.900 -1.306 0.000 1.067 260 G CA 0.274 44.767 45.100 -1.011 0.000 0.902 260 G HN 0.915 nan 8.290 nan 0.000 0.500 261 V N 0.063 119.255 119.914 -1.203 0.000 2.304 261 V HA 0.419 4.539 4.120 -0.001 0.000 0.262 261 V C 0.750 176.467 176.094 -0.629 0.000 1.061 261 V CA -0.224 61.651 62.300 -0.708 0.000 0.872 261 V CB -0.007 31.570 31.823 -0.409 0.000 1.077 261 V HN 0.507 nan 8.190 nan 0.000 0.480 262 W N 5.054 126.326 121.300 -0.046 0.000 3.102 262 W HA 0.402 5.062 4.660 -0.000 0.000 0.401 262 W C 0.903 177.402 176.519 -0.034 0.000 1.070 262 W CA -0.788 56.532 57.345 -0.041 0.000 1.921 262 W CB 0.357 29.793 29.460 -0.040 0.000 1.118 262 W HN 0.504 nan 8.180 nan 0.000 0.647 263 R N -0.019 120.535 120.500 0.091 0.000 2.629 263 R HA 0.278 4.618 4.340 -0.001 0.000 0.266 263 R C -1.399 174.899 176.300 -0.003 0.000 1.051 263 R CA -0.931 55.201 56.100 0.053 0.000 0.895 263 R CB 1.021 31.355 30.300 0.058 0.000 1.246 263 R HN -0.176 nan 8.270 nan 0.000 0.459 264 D N 2.019 122.415 120.400 -0.008 0.000 2.443 264 D HA 0.046 4.686 4.640 -0.001 0.000 0.239 264 D C 0.380 176.659 176.300 -0.035 0.000 1.136 264 D CA 0.111 54.093 54.000 -0.031 0.000 0.879 264 D CB 0.805 41.589 40.800 -0.026 0.000 1.195 264 D HN 0.578 nan 8.370 nan 0.000 0.443 265 M N 1.745 121.313 119.600 -0.053 0.000 2.279 265 M HA 0.006 4.486 4.480 -0.001 0.000 0.306 265 M C 1.327 177.594 176.300 -0.056 0.000 0.965 265 M CA 0.095 55.366 55.300 -0.049 0.000 1.038 265 M CB -0.176 32.388 32.600 -0.059 0.000 1.636 265 M HN 0.473 nan 8.290 nan 0.000 0.574 266 S N 0.070 115.728 115.700 -0.069 0.000 2.593 266 S HA 0.043 4.513 4.470 -0.001 0.000 0.217 266 S C 0.728 175.297 174.600 -0.050 0.000 0.966 266 S CA 0.054 58.208 58.200 -0.077 0.000 0.914 266 S CB -0.565 62.568 63.200 -0.112 0.000 0.776 266 S HN 0.564 nan 8.310 nan 0.000 0.523 267 N N 1.699 120.377 118.700 -0.036 0.000 2.696 267 N HA -0.155 4.584 4.740 -0.001 0.000 0.256 267 N C 0.605 176.101 175.510 -0.023 0.000 1.031 267 N CA 0.963 53.999 53.050 -0.024 0.000 0.730 267 N CB -1.816 36.660 38.487 -0.019 0.000 0.894 267 N HN 1.072 nan 8.380 nan 0.000 0.544 268 G N -0.725 108.059 108.800 -0.026 0.000 2.390 268 G HA2 -0.055 3.905 3.960 -0.001 0.000 0.299 268 G HA3 -0.055 3.905 3.960 -0.001 0.000 0.299 268 G C 0.446 175.332 174.900 -0.023 0.000 1.002 268 G CA 0.887 45.973 45.100 -0.023 0.000 0.979 268 G HN 1.363 nan 8.290 nan 0.000 0.513 269 A N 0.078 122.877 122.820 -0.034 0.000 2.388 269 A HA 0.767 5.087 4.320 -0.001 0.000 0.257 269 A C 1.020 178.592 177.584 -0.019 0.000 1.095 269 A CA 0.771 52.790 52.037 -0.029 0.000 0.791 269 A CB 0.424 19.395 19.000 -0.048 0.000 1.029 269 A HN 1.680 nan 8.150 nan 0.000 0.489 270 T N -0.454 114.102 114.554 0.004 0.000 2.902 270 T HA 0.287 4.636 4.350 -0.001 0.000 0.280 270 T C 0.400 175.137 174.700 0.061 0.000 0.992 270 T CA -0.249 61.864 62.100 0.021 0.000 1.015 270 T CB 0.799 69.680 68.868 0.021 0.000 1.044 270 T HN 0.542 nan 8.240 nan 0.000 0.520 271 D N 0.841 121.298 120.400 0.095 0.000 2.158 271 D HA -0.118 4.522 4.640 -0.001 0.000 0.197 271 D C 1.825 178.267 176.300 0.237 0.000 0.995 271 D CA 1.419 55.554 54.000 0.224 0.000 0.846 271 D CB -0.089 40.754 40.800 0.072 0.000 0.941 271 D HN 0.677 nan 8.370 nan 0.000 0.456 272 E N 1.074 121.345 120.200 0.117 0.000 2.051 272 E HA -0.142 4.208 4.350 -0.001 0.000 0.192 272 E C 2.055 178.731 176.600 0.127 0.000 0.991 272 E CA 0.830 57.295 56.400 0.108 0.000 0.799 272 E CB -0.245 29.487 29.700 0.054 0.000 0.748 272 E HN 0.419 nan 8.360 nan 0.000 0.449 273 E N -0.215 120.040 120.200 0.092 0.000 2.110 273 E HA -0.165 4.185 4.350 -0.001 0.000 0.193 273 E C 1.971 178.632 176.600 0.102 0.000 0.988 273 E CA 1.061 57.505 56.400 0.073 0.000 0.804 273 E CB -0.079 29.644 29.700 0.038 0.000 0.745 273 E HN 0.238 nan 8.360 nan 0.000 0.458 274 M N 0.867 120.541 119.600 0.123 0.000 2.117 274 M HA -0.157 4.323 4.480 -0.001 0.000 0.262 274 M C 1.559 178.065 176.300 0.343 0.000 1.065 274 M CA 1.232 56.608 55.300 0.126 0.000 1.114 274 M CB -0.652 31.882 32.600 -0.111 0.000 1.361 274 M HN 0.038 nan 8.290 nan 0.000 0.408 275 D N 0.440 121.093 120.400 0.421 0.000 2.104 275 D HA -0.192 4.448 4.640 -0.001 0.000 0.194 275 D C 1.916 178.361 176.300 0.242 0.000 0.994 275 D CA 1.448 55.700 54.000 0.420 0.000 0.830 275 D CB -0.306 40.694 40.800 0.332 0.000 0.959 275 D HN 0.321 nan 8.370 nan 0.000 0.452 276 E N 1.060 121.360 120.200 0.166 0.000 2.051 276 E HA -0.119 4.230 4.350 -0.001 0.000 0.192 276 E C 2.067 178.715 176.600 0.080 0.000 0.991 276 E CA 1.092 57.552 56.400 0.099 0.000 0.799 276 E CB -0.041 29.702 29.700 0.070 0.000 0.748 276 E HN 0.146 nan 8.360 nan 0.000 0.449 277 R N -0.244 120.311 120.500 0.092 0.000 2.120 277 R HA -0.046 4.294 4.340 -0.001 0.000 0.234 277 R C 2.324 178.656 176.300 0.053 0.000 1.123 277 R CA 1.089 57.226 56.100 0.061 0.000 0.975 277 R CB -0.368 29.974 30.300 0.070 0.000 0.866 277 R HN 0.228 nan 8.270 nan 0.000 0.446 278 A N 1.257 124.139 122.820 0.103 0.000 1.877 278 A HA -0.168 4.152 4.320 -0.001 0.000 0.216 278 A C 2.061 179.672 177.584 0.045 0.000 1.186 278 A CA 1.180 53.246 52.037 0.049 0.000 0.620 278 A CB -0.321 18.733 19.000 0.091 0.000 0.822 278 A HN 0.208 nan 8.150 nan 0.000 0.443 279 R N -0.651 119.876 120.500 0.045 0.000 2.073 279 R HA -0.118 4.222 4.340 -0.001 0.000 0.234 279 R C 2.464 178.730 176.300 -0.057 0.000 1.134 279 R CA 1.698 57.779 56.100 -0.031 0.000 0.952 279 R CB -0.339 29.962 30.300 0.002 0.000 0.850 279 R HN 0.495 nan 8.270 nan 0.000 0.433 280 R N 0.011 120.499 120.500 -0.021 0.000 2.081 280 R HA -0.094 4.246 4.340 -0.001 0.000 0.235 280 R C 2.519 178.807 176.300 -0.020 0.000 1.131 280 R CA 1.615 57.704 56.100 -0.019 0.000 0.960 280 R CB -0.431 29.862 30.300 -0.011 0.000 0.856 280 R HN 0.110 nan 8.270 nan 0.000 0.436 281 S N 0.642 116.315 115.700 -0.045 0.000 2.383 281 S HA -0.087 4.383 4.470 -0.001 0.000 0.227 281 S C 1.825 176.408 174.600 -0.029 0.000 1.026 281 S CA 0.843 59.007 58.200 -0.060 0.000 0.981 281 S CB -0.127 63.019 63.200 -0.090 0.000 0.818 281 S HN 0.230 nan 8.310 nan 0.000 0.472 282 L N 2.442 123.598 121.223 -0.112 0.000 2.017 282 L HA -0.104 4.236 4.340 -0.001 0.000 0.208 282 L C 2.606 179.373 176.870 -0.171 0.000 1.073 282 L CA 2.594 57.289 54.840 -0.241 0.000 0.745 282 L CB -1.186 40.537 42.059 -0.559 0.000 0.894 282 L HN 0.621 nan 8.230 nan 0.000 0.432 283 Q N -1.688 118.036 119.800 -0.126 0.000 2.170 283 Q HA -0.271 4.068 4.340 -0.001 0.000 0.203 283 Q C 2.271 178.213 176.000 -0.098 0.000 0.976 283 Q CA 1.994 57.732 55.803 -0.109 0.000 0.858 283 Q CB -1.064 27.628 28.738 -0.076 0.000 0.907 283 Q HN 0.502 nan 8.270 nan 0.000 0.433 284 F N 1.797 121.630 119.950 -0.195 0.000 2.069 284 F HA -0.214 4.313 4.527 -0.001 0.000 0.298 284 F C 1.954 177.560 175.800 -0.324 0.000 1.113 284 F CA 1.744 59.608 58.000 -0.226 0.000 1.214 284 F CB -0.320 38.545 39.000 -0.226 0.000 0.978 284 F HN -0.063 nan 8.300 nan 0.000 0.474 285 V N 0.960 120.743 119.914 -0.219 0.000 2.343 285 V HA -0.271 3.848 4.120 -0.001 0.000 0.247 285 V C 2.502 178.319 176.094 -0.462 0.000 1.051 285 V CA 2.193 64.246 62.300 -0.411 0.000 1.036 285 V CB -0.741 31.039 31.823 -0.072 0.000 0.654 285 V HN 0.296 nan 8.190 nan 0.000 0.451 286 R N -0.127 120.199 120.500 -0.289 0.000 2.092 286 R HA -0.143 4.196 4.340 -0.001 0.000 0.231 286 R C 2.072 178.203 176.300 -0.282 0.000 1.119 286 R CA 1.565 57.522 56.100 -0.238 0.000 0.970 286 R CB -0.398 29.798 30.300 -0.174 0.000 0.864 286 R HN 0.529 nan 8.270 nan 0.000 0.440 287 D N 0.541 120.743 120.400 -0.330 0.000 2.144 287 D HA -0.129 4.511 4.640 -0.001 0.000 0.199 287 D C 1.609 177.673 176.300 -0.393 0.000 0.984 287 D CA 1.299 55.110 54.000 -0.314 0.000 0.834 287 D CB 0.048 40.664 40.800 -0.307 0.000 0.955 287 D HN 0.087 nan 8.370 nan 0.000 0.465 288 K N -0.235 119.789 120.400 -0.627 0.000 2.217 288 K HA -0.021 4.299 4.320 -0.001 0.000 0.202 288 K C 1.740 178.005 176.600 -0.559 0.000 1.051 288 K CA 0.146 55.996 56.287 -0.727 0.000 0.952 288 K CB 0.112 31.827 32.500 -1.309 0.000 0.736 288 K HN -0.031 nan 8.250 nan 0.000 0.453 289 L N 0.394 121.330 121.223 -0.479 0.000 2.179 289 L HA 0.125 4.464 4.340 -0.001 0.000 0.208 289 L C 0.962 177.755 176.870 -0.129 0.000 1.096 289 L CA 0.758 55.478 54.840 -0.199 0.000 0.779 289 L CB -0.941 41.047 42.059 -0.118 0.000 0.922 289 L HN 0.041 nan 8.230 nan 0.000 0.443 290 A N 0.000 122.720 122.820 -0.166 0.000 2.254 290 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 290 A CA 0.000 51.967 52.037 -0.117 0.000 0.836 290 A CB 0.000 18.922 19.000 -0.129 0.000 0.831 290 A HN 0.000 nan 8.150 nan 0.000 0.486