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 3fpc_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKGFAMLSIG KVGWIEKEKP APGPFDAIVR PLAVAPCTSD IHTVFEGAIG DATA SEQUENCE ERHNMILGHE AVGEVVEVGS EVKDFKPGDR VVVPAITPDW RTSEVQRGYH DATA SEQUENCE QHSGGMLAGW KFSNVKDGVF GEFFHVNDAD MNLAHLPKEI PLEAAVMIPD DATA SEQUENCE MMTTGFHGAE LANIKLGDTV CVIGIGPVGL MSVAGANHLG AGRIFAVGSR DATA SEQUENCE KHCCDIALEY GATDIINYKN GDIVEQILKA TDGKGVDKVV IAGGDVHTFA DATA SEQUENCE QAVKMIKPGS DIGNVNYLGE GDNIDIPRSE WGVGMGHKHI HGGLCPGGRL DATA SEQUENCE RMERLIDLVF YKRVDPSKLV THVFRGFDNI EKAFMLMKDK PKDLIKPVVI DATA SEQUENCE LA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.349 176.300 0.082 0.000 1.140 1 M CA 0.000 55.362 55.300 0.104 0.000 0.988 1 M CB 0.000 32.724 32.600 0.206 0.000 1.302 2 K N 0.506 120.933 120.400 0.045 0.000 2.130 2 K HA 0.851 5.170 4.320 -0.000 0.000 0.268 2 K C -0.595 176.156 176.600 0.251 0.000 0.983 2 K CA -0.148 56.212 56.287 0.121 0.000 0.893 2 K CB 1.866 34.358 32.500 -0.013 0.000 1.066 2 K HN 0.868 nan 8.250 nan 0.000 0.450 3 G N 2.086 111.110 108.800 0.374 0.000 2.696 3 G HA2 0.404 4.364 3.960 -0.000 0.000 0.295 3 G HA3 0.404 4.364 3.960 -0.000 0.000 0.295 3 G C -2.084 172.851 174.900 0.057 0.000 1.398 3 G CA -0.690 44.596 45.100 0.310 0.000 0.920 3 G HN 0.483 nan 8.290 nan 0.000 0.492 4 F N 1.945 121.574 119.950 -0.534 0.000 2.391 4 F HA 0.730 5.257 4.527 -0.000 0.000 0.359 4 F C 0.299 175.835 175.800 -0.440 0.000 1.122 4 F CA -0.705 56.716 58.000 -0.965 0.000 1.120 4 F CB 1.098 39.298 39.000 -1.334 0.000 1.142 4 F HN 0.658 nan 8.300 nan 0.000 0.483 5 A N 6.898 129.174 122.820 -0.907 0.000 2.423 5 A HA 0.612 4.932 4.320 -0.000 0.000 0.304 5 A C -0.907 176.273 177.584 -0.675 0.000 1.104 5 A CA -1.010 50.673 52.037 -0.590 0.000 0.757 5 A CB 1.360 20.148 19.000 -0.354 0.000 1.313 5 A HN 0.850 nan 8.150 nan 0.000 0.423 6 M N 3.035 122.374 119.600 -0.434 0.000 2.220 6 M HA 0.242 4.722 4.480 -0.000 0.000 0.343 6 M C -0.395 175.734 176.300 -0.285 0.000 1.470 6 M CA -0.110 54.983 55.300 -0.346 0.000 1.161 6 M CB -0.085 32.381 32.600 -0.225 0.000 1.737 6 M HN 0.733 nan 8.290 nan 0.000 0.464 7 L N 3.322 124.381 121.223 -0.273 0.000 2.095 7 L HA 0.070 4.410 4.340 -0.000 0.000 0.204 7 L C 0.872 177.665 176.870 -0.129 0.000 1.080 7 L CA 0.420 55.130 54.840 -0.217 0.000 0.759 7 L CB -0.575 41.382 42.059 -0.170 0.000 0.914 7 L HN 0.887 nan 8.230 nan 0.000 0.439 8 S N -2.072 113.565 115.700 -0.106 0.000 2.656 8 S HA 0.348 4.818 4.470 -0.000 0.000 0.265 8 S C -0.662 173.887 174.600 -0.086 0.000 1.132 8 S CA -0.982 57.189 58.200 -0.049 0.000 0.819 8 S CB 0.899 64.102 63.200 0.005 0.000 1.119 8 S HN -0.006 nan 8.310 nan 0.000 0.476 9 I N 2.079 122.616 120.570 -0.056 0.000 2.821 9 I HA 0.341 4.510 4.170 -0.000 0.000 0.294 9 I C 1.629 177.707 176.117 -0.066 0.000 1.210 9 I CA 1.716 62.977 61.300 -0.066 0.000 1.430 9 I CB -0.171 37.819 38.000 -0.015 0.000 1.356 9 I HN 1.325 nan 8.210 nan 0.000 0.563 10 G N 4.583 113.296 108.800 -0.146 0.000 2.179 10 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.260 10 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.260 10 G C 0.077 174.958 174.900 -0.032 0.000 0.977 10 G CA -0.223 44.855 45.100 -0.036 0.000 0.641 10 G HN 0.498 nan 8.290 nan 0.000 0.533 11 K N 0.158 120.467 120.400 -0.151 0.000 2.471 11 K HA 0.704 5.024 4.320 -0.000 0.000 0.252 11 K C -0.031 176.449 176.600 -0.201 0.000 0.938 11 K CA -0.299 55.935 56.287 -0.088 0.000 0.796 11 K CB 2.650 35.119 32.500 -0.053 0.000 1.161 11 K HN 0.892 nan 8.250 nan 0.000 0.425 12 V N -1.777 118.030 119.914 -0.179 0.000 3.001 12 V HA 1.035 5.154 4.120 -0.000 0.000 0.314 12 V C -0.021 175.856 176.094 -0.361 0.000 1.099 12 V CA -0.689 61.361 62.300 -0.416 0.000 0.989 12 V CB 2.028 33.525 31.823 -0.543 0.000 1.040 12 V HN 0.853 nan 8.190 nan 0.000 0.434 13 G N 0.196 108.615 108.800 -0.636 0.000 2.368 13 G HA2 0.428 4.388 3.960 -0.000 0.000 0.293 13 G HA3 0.428 4.388 3.960 -0.000 0.000 0.293 13 G C -2.192 172.495 174.900 -0.355 0.000 1.467 13 G CA -0.898 44.022 45.100 -0.300 0.000 0.804 13 G HN 0.888 nan 8.290 nan 0.000 0.535 14 W N 0.469 121.790 121.300 0.034 0.000 2.272 14 W HA 0.615 5.274 4.660 -0.000 0.000 0.318 14 W C 0.942 177.452 176.519 -0.015 0.000 1.255 14 W CA -0.104 57.280 57.345 0.065 0.000 1.200 14 W CB 1.035 30.563 29.460 0.113 0.000 1.170 14 W HN 0.560 nan 8.180 nan 0.000 0.549 15 I N -0.835 119.862 120.570 0.212 0.000 3.145 15 I HA 0.637 4.807 4.170 -0.000 0.000 0.313 15 I C -0.973 175.218 176.117 0.124 0.000 1.122 15 I CA -1.544 59.816 61.300 0.100 0.000 0.987 15 I CB 2.256 40.245 38.000 -0.018 0.000 1.236 15 I HN 0.223 nan 8.210 nan 0.000 0.453 16 E N 2.527 122.770 120.200 0.072 0.000 2.175 16 E HA 0.496 4.846 4.350 -0.000 0.000 0.278 16 E C -1.342 175.288 176.600 0.049 0.000 0.969 16 E CA -0.511 55.927 56.400 0.064 0.000 0.796 16 E CB 1.196 30.922 29.700 0.044 0.000 1.104 16 E HN 0.465 nan 8.360 nan 0.000 0.395 17 K N 2.846 123.284 120.400 0.063 0.000 2.435 17 K HA 0.224 4.544 4.320 -0.000 0.000 0.251 17 K C -0.881 175.757 176.600 0.065 0.000 0.954 17 K CA -0.937 55.384 56.287 0.057 0.000 0.820 17 K CB 1.917 34.458 32.500 0.067 0.000 1.292 17 K HN 0.612 nan 8.250 nan 0.000 0.436 18 E N 2.063 122.294 120.200 0.052 0.000 2.452 18 E HA -0.075 4.274 4.350 -0.000 0.000 0.261 18 E C -0.447 176.195 176.600 0.070 0.000 0.987 18 E CA 0.204 56.633 56.400 0.049 0.000 0.926 18 E CB 0.651 30.371 29.700 0.033 0.000 0.934 18 E HN 0.231 nan 8.360 nan 0.000 0.452 19 K N 6.065 126.501 120.400 0.060 0.000 2.447 19 K HA 0.100 4.420 4.320 -0.000 0.000 0.281 19 K C -2.037 174.585 176.600 0.037 0.000 1.031 19 K CA -1.316 55.005 56.287 0.056 0.000 1.019 19 K CB 0.438 32.911 32.500 -0.046 0.000 0.918 19 K HN 0.338 nan 8.250 nan 0.000 0.476 20 P HA 0.090 nan 4.420 nan 0.000 0.272 20 P C -1.365 175.981 177.300 0.077 0.000 1.223 20 P CA -0.435 62.730 63.100 0.107 0.000 0.784 20 P CB 1.268 33.093 31.700 0.207 0.000 0.923 21 A N 3.263 126.142 122.820 0.099 0.000 2.340 21 A HA 0.742 5.061 4.320 -0.000 0.000 0.331 21 A C -2.449 175.232 177.584 0.162 0.000 1.140 21 A CA -1.623 50.459 52.037 0.074 0.000 0.801 21 A CB 0.692 19.712 19.000 0.034 0.000 1.234 21 A HN 0.423 nan 8.150 nan 0.000 0.469 22 P HA 0.414 nan 4.420 nan 0.000 0.286 22 P C 0.349 177.709 177.300 0.100 0.000 1.261 22 P CA 0.017 63.172 63.100 0.092 0.000 0.821 22 P CB 1.452 33.135 31.700 -0.029 0.000 1.013 23 G N 2.448 111.346 108.800 0.163 0.000 2.653 23 G HA2 0.205 4.165 3.960 -0.000 0.000 0.265 23 G HA3 0.205 4.165 3.960 -0.000 0.000 0.265 23 G C -1.626 173.301 174.900 0.045 0.000 1.237 23 G CA -1.136 44.036 45.100 0.121 0.000 0.946 23 G HN 0.281 nan 8.290 nan 0.000 0.522 24 P HA -0.056 nan 4.420 nan 0.000 0.219 24 P C 0.883 177.938 177.300 -0.408 0.000 1.146 24 P CA 1.172 64.125 63.100 -0.244 0.000 0.808 24 P CB 0.036 31.515 31.700 -0.368 0.000 0.779 25 F N -1.836 118.135 119.950 0.034 0.000 2.695 25 F HA 0.172 4.699 4.527 -0.000 0.000 0.303 25 F C 0.793 176.600 175.800 0.012 0.000 1.091 25 F CA -0.110 57.909 58.000 0.033 0.000 1.300 25 F CB -0.057 38.971 39.000 0.047 0.000 1.071 25 F HN -0.185 nan 8.300 nan 0.000 0.578 26 D N 0.113 120.567 120.400 0.090 0.000 2.384 26 D HA 0.667 5.307 4.640 -0.000 0.000 0.250 26 D C -0.333 175.904 176.300 -0.104 0.000 1.029 26 D CA -0.390 53.586 54.000 -0.041 0.000 0.990 26 D CB 1.841 42.551 40.800 -0.149 0.000 1.175 26 D HN -0.015 nan 8.370 nan 0.000 0.532 27 A N 0.454 123.159 122.820 -0.193 0.000 2.435 27 A HA 0.608 4.928 4.320 -0.000 0.000 0.304 27 A C -1.094 176.369 177.584 -0.201 0.000 1.064 27 A CA -0.638 51.308 52.037 -0.151 0.000 0.727 27 A CB 1.105 20.032 19.000 -0.122 0.000 1.284 27 A HN 0.366 nan 8.150 nan 0.000 0.415 28 I N 1.851 122.340 120.570 -0.135 0.000 2.359 28 I HA 0.527 4.697 4.170 -0.000 0.000 0.294 28 I C -0.348 175.686 176.117 -0.138 0.000 0.987 28 I CA -0.621 60.611 61.300 -0.115 0.000 1.225 28 I CB 1.016 38.963 38.000 -0.089 0.000 1.366 28 I HN 0.291 nan 8.210 nan 0.000 0.466 29 V N 6.557 126.292 119.914 -0.300 0.000 2.735 29 V HA 0.534 4.654 4.120 -0.000 0.000 0.310 29 V C -0.034 175.799 176.094 -0.435 0.000 1.061 29 V CA -0.987 61.057 62.300 -0.427 0.000 0.913 29 V CB 2.548 33.943 31.823 -0.715 0.000 1.005 29 V HN 0.829 nan 8.190 nan 0.000 0.428 30 R N 4.556 124.970 120.500 -0.143 0.000 2.407 30 R HA 0.625 4.965 4.340 -0.000 0.000 0.303 30 R C -2.848 173.443 176.300 -0.014 0.000 0.981 30 R CA -1.810 54.225 56.100 -0.108 0.000 0.905 30 R CB 1.841 32.087 30.300 -0.090 0.000 1.099 30 R HN 0.412 nan 8.270 nan 0.000 0.459 31 P HA 0.043 nan 4.420 nan 0.000 0.271 31 P C -0.064 177.287 177.300 0.085 0.000 1.216 31 P CA -0.241 63.001 63.100 0.236 0.000 0.771 31 P CB 1.106 32.996 31.700 0.317 0.000 0.864 32 L N 1.478 122.745 121.223 0.073 0.000 2.425 32 L HA 0.362 4.702 4.340 -0.000 0.000 0.215 32 L C 1.114 177.986 176.870 0.004 0.000 1.065 32 L CA 0.524 55.380 54.840 0.026 0.000 0.842 32 L CB -0.010 42.074 42.059 0.041 0.000 1.033 32 L HN 0.404 nan 8.230 nan 0.000 0.474 33 A N 0.224 123.062 122.820 0.030 0.000 2.547 33 A HA 0.662 4.982 4.320 -0.000 0.000 0.297 33 A C -1.004 176.610 177.584 0.049 0.000 1.056 33 A CA -0.450 51.597 52.037 0.017 0.000 0.688 33 A CB 1.803 20.817 19.000 0.023 0.000 1.282 33 A HN -0.090 nan 8.150 nan 0.000 0.400 34 V N -1.874 118.072 119.914 0.053 0.000 3.130 34 V HA 1.050 5.170 4.120 -0.000 0.000 0.310 34 V C -0.203 175.971 176.094 0.134 0.000 1.158 34 V CA -0.386 61.989 62.300 0.124 0.000 1.029 34 V CB 1.364 33.339 31.823 0.253 0.000 1.057 34 V HN 2.432 nan 8.190 nan 0.000 0.436 35 A N 2.322 125.257 122.820 0.193 0.000 2.515 35 A HA 1.035 5.354 4.320 -0.000 0.000 0.298 35 A C -3.165 174.589 177.584 0.285 0.000 1.059 35 A CA -1.685 50.453 52.037 0.169 0.000 0.698 35 A CB 2.132 21.186 19.000 0.090 0.000 1.289 35 A HN 0.815 nan 8.150 nan 0.000 0.404 36 P HA 0.551 nan 4.420 nan 0.000 0.282 36 P C -0.751 176.618 177.300 0.114 0.000 1.259 36 P CA -0.447 62.860 63.100 0.345 0.000 0.826 36 P CB 1.505 33.385 31.700 0.301 0.000 1.064 37 C N 0.784 120.129 119.300 0.074 0.000 2.626 37 C HA 0.354 4.814 4.460 -0.000 0.000 0.310 37 C C 2.133 177.140 174.990 0.027 0.000 1.191 37 C CA -0.015 59.029 59.018 0.042 0.000 1.517 37 C CB 0.501 28.271 27.740 0.050 0.000 2.102 37 C HN 0.704 nan 8.230 nan 0.000 0.479 38 T N 2.136 116.678 114.554 -0.021 0.000 2.778 38 T HA -0.143 4.207 4.350 -0.000 0.000 0.269 38 T C 1.857 176.445 174.700 -0.185 0.000 1.050 38 T CA 2.327 64.338 62.100 -0.148 0.000 1.137 38 T CB -0.072 68.718 68.868 -0.130 0.000 0.860 38 T HN 0.809 nan 8.240 nan 0.000 0.468 39 S N 1.303 117.068 115.700 0.109 0.000 2.370 39 S HA -0.142 4.328 4.470 -0.000 0.000 0.226 39 S C 1.793 176.635 174.600 0.403 0.000 1.033 39 S CA 1.136 59.560 58.200 0.373 0.000 1.011 39 S CB -0.393 63.172 63.200 0.608 0.000 0.852 39 S HN 0.491 nan 8.310 nan 0.000 0.457 40 D N 1.082 121.708 120.400 0.376 0.000 2.219 40 D HA -0.009 4.631 4.640 -0.000 0.000 0.205 40 D C 1.751 178.224 176.300 0.289 0.000 0.970 40 D CA 0.487 54.730 54.000 0.406 0.000 0.851 40 D CB -0.179 40.937 40.800 0.526 0.000 0.943 40 D HN 0.278 nan 8.370 nan 0.000 0.488 41 I N 0.863 121.483 120.570 0.084 0.000 2.202 41 I HA -0.205 3.965 4.170 -0.000 0.000 0.242 41 I C 2.194 178.384 176.117 0.121 0.000 1.091 41 I CA 1.194 62.556 61.300 0.103 0.000 1.368 41 I CB -1.236 36.684 38.000 -0.133 0.000 1.058 41 I HN 0.161 nan 8.210 nan 0.000 0.410 42 H N 0.845 119.926 119.070 0.018 0.000 2.319 42 H HA -0.113 4.443 4.556 -0.000 0.000 0.299 42 H C 2.313 177.661 175.328 0.033 0.000 1.092 42 H CA 2.062 58.042 56.048 -0.113 0.000 1.302 42 H CB -0.922 28.459 29.762 -0.635 0.000 1.373 42 H HN 0.277 nan 8.280 nan 0.000 0.497 43 T N 0.890 115.610 114.554 0.278 0.000 2.708 43 T HA -0.082 4.268 4.350 -0.000 0.000 0.266 43 T C 2.469 177.230 174.700 0.103 0.000 1.037 43 T CA 1.436 63.694 62.100 0.264 0.000 1.146 43 T CB -0.417 68.646 68.868 0.325 0.000 0.865 43 T HN 0.074 nan 8.240 nan 0.000 0.435 44 V N 0.234 120.166 119.914 0.031 0.000 2.283 44 V HA -0.017 4.102 4.120 -0.000 0.000 0.243 44 V C 2.016 177.911 176.094 -0.331 0.000 1.039 44 V CA 1.587 63.742 62.300 -0.242 0.000 1.016 44 V CB -0.569 30.973 31.823 -0.469 0.000 0.650 44 V HN 0.390 nan 8.190 nan 0.000 0.449 45 F N 0.002 120.015 119.950 0.105 0.000 2.530 45 F HA 0.139 4.666 4.527 -0.001 0.000 0.292 45 F C 2.260 178.098 175.800 0.063 0.000 1.109 45 F CA 0.647 58.692 58.000 0.074 0.000 1.450 45 F CB -0.105 38.929 39.000 0.057 0.000 1.114 45 F HN 0.150 nan 8.300 nan 0.000 0.560 46 E N -0.475 119.852 120.200 0.212 0.000 2.472 46 E HA 0.184 4.534 4.350 -0.000 0.000 0.196 46 E C 1.455 178.115 176.600 0.101 0.000 1.033 46 E CA 0.377 56.863 56.400 0.145 0.000 0.886 46 E CB 0.157 29.938 29.700 0.135 0.000 0.944 46 E HN 0.291 nan 8.360 nan 0.000 0.492 47 G N 1.640 110.494 108.800 0.091 0.000 2.305 47 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.287 47 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.287 47 G C 0.943 175.899 174.900 0.092 0.000 1.036 47 G CA 0.380 45.522 45.100 0.070 0.000 0.887 47 G HN 0.403 nan 8.290 nan 0.000 0.505 48 A N -0.348 122.556 122.820 0.141 0.000 2.019 48 A HA 0.241 4.561 4.320 -0.000 0.000 0.219 48 A C 2.042 179.747 177.584 0.202 0.000 1.164 48 A CA 1.730 53.873 52.037 0.176 0.000 0.644 48 A CB -0.250 18.875 19.000 0.208 0.000 0.805 48 A HN 1.613 nan 8.150 nan 0.000 0.449 49 I N -5.646 115.032 120.570 0.180 0.000 3.817 49 I HA 0.578 4.747 4.170 -0.000 0.000 0.325 49 I C 0.552 176.689 176.117 0.033 0.000 1.550 49 I CA -0.078 61.280 61.300 0.098 0.000 1.100 49 I CB -0.060 37.983 38.000 0.072 0.000 1.216 49 I HN 0.389 nan 8.210 nan 0.000 0.481 50 G N 2.103 110.926 108.800 0.039 0.000 2.710 50 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.668 50 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.668 50 G C -0.677 174.225 174.900 0.004 0.000 1.320 50 G CA -0.387 44.720 45.100 0.012 0.000 0.860 50 G HN 0.571 nan 8.290 nan 0.000 0.538 51 E N 0.133 120.330 120.200 -0.005 0.000 2.398 51 E HA 0.581 4.931 4.350 -0.000 0.000 0.263 51 E C 0.690 177.282 176.600 -0.012 0.000 1.046 51 E CA 0.151 56.547 56.400 -0.007 0.000 0.908 51 E CB 0.425 30.121 29.700 -0.007 0.000 0.963 51 E HN 0.571 nan 8.360 nan 0.000 0.431 52 R N 2.015 122.510 120.500 -0.009 0.000 2.836 52 R HA 0.351 4.691 4.340 -0.000 0.000 0.269 52 R C -0.960 175.368 176.300 0.045 0.000 1.010 52 R CA -0.719 55.378 56.100 -0.005 0.000 0.930 52 R CB 1.629 31.903 30.300 -0.044 0.000 1.218 52 R HN 0.724 nan 8.270 nan 0.000 0.473 53 H N 2.457 121.485 119.070 -0.069 0.000 2.906 53 H HA 0.186 4.742 4.556 -0.000 0.000 0.324 53 H C -0.695 174.591 175.328 -0.069 0.000 0.973 53 H CA -0.253 55.756 56.048 -0.066 0.000 1.321 53 H CB 0.766 30.497 29.762 -0.050 0.000 1.535 53 H HN 0.514 nan 8.280 nan 0.000 0.518 54 N N 3.152 121.593 118.700 -0.431 0.000 2.714 54 N HA -0.227 4.513 4.740 -0.000 0.000 0.253 54 N C -0.303 175.087 175.510 -0.199 0.000 1.024 54 N CA 0.803 53.636 53.050 -0.362 0.000 0.726 54 N CB -1.029 37.181 38.487 -0.462 0.000 0.908 54 N HN 0.715 nan 8.380 nan 0.000 0.542 55 M N 0.936 120.435 119.600 -0.168 0.000 2.080 55 M HA 0.317 4.797 4.480 -0.000 0.000 0.350 55 M C 0.062 176.283 176.300 -0.132 0.000 1.173 55 M CA -0.576 54.655 55.300 -0.115 0.000 1.052 55 M CB 0.569 33.111 32.600 -0.096 0.000 1.577 55 M HN 0.090 nan 8.290 nan 0.000 0.455 56 I N 5.531 126.050 120.570 -0.085 0.000 2.710 56 I HA -0.034 4.136 4.170 -0.000 0.000 0.286 56 I C -0.016 176.049 176.117 -0.086 0.000 1.181 56 I CA 0.096 61.351 61.300 -0.075 0.000 1.430 56 I CB 0.340 38.347 38.000 0.012 0.000 1.367 56 I HN 0.692 nan 8.210 nan 0.000 0.577 57 L N 4.810 125.972 121.223 -0.103 0.000 2.448 57 L HA 0.741 5.081 4.340 -0.000 0.000 0.258 57 L C 0.544 177.053 176.870 -0.601 0.000 1.104 57 L CA -0.477 54.275 54.840 -0.146 0.000 0.800 57 L CB 0.953 43.010 42.059 -0.003 0.000 1.241 57 L HN 0.850 nan 8.230 nan 0.000 0.472 58 G N 0.225 108.540 108.800 -0.809 0.000 2.907 58 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.686 58 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.686 58 G C -0.481 174.018 174.900 -0.668 0.000 1.115 58 G CA -0.113 44.093 45.100 -1.491 0.000 0.760 58 G HN 1.069 nan 8.290 nan 0.000 0.620 59 H N -0.060 118.796 119.070 -0.357 0.000 3.124 59 H HA 0.376 4.932 4.556 -0.000 0.000 0.250 59 H C -0.186 175.059 175.328 -0.140 0.000 1.184 59 H CA 0.125 56.072 56.048 -0.169 0.000 1.013 59 H CB 0.832 30.731 29.762 0.229 0.000 1.891 59 H HN 0.528 nan 8.280 nan 0.000 0.687 60 E N 1.690 121.753 120.200 -0.229 0.000 2.267 60 E HA 0.682 5.032 4.350 -0.000 0.000 0.248 60 E C -1.135 175.417 176.600 -0.080 0.000 0.899 60 E CA -0.647 55.704 56.400 -0.081 0.000 0.764 60 E CB 2.161 31.838 29.700 -0.038 0.000 1.227 60 E HN 0.488 nan 8.360 nan 0.000 0.421 61 A N 2.219 124.996 122.820 -0.072 0.000 2.515 61 A HA 0.659 4.978 4.320 -0.000 0.000 0.298 61 A C -1.045 176.585 177.584 0.076 0.000 1.059 61 A CA -0.605 51.427 52.037 -0.009 0.000 0.698 61 A CB 1.516 20.462 19.000 -0.091 0.000 1.289 61 A HN 0.325 nan 8.150 nan 0.000 0.404 62 V N 1.101 121.075 119.914 0.100 0.000 2.483 62 V HA 0.828 4.948 4.120 -0.000 0.000 0.295 62 V C 0.746 176.925 176.094 0.142 0.000 1.035 62 V CA 0.399 62.765 62.300 0.110 0.000 0.896 62 V CB 1.627 33.498 31.823 0.079 0.000 0.986 62 V HN 1.395 nan 8.190 nan 0.000 0.447 63 G N 2.513 111.396 108.800 0.139 0.000 2.725 63 G HA2 0.627 4.587 3.960 -0.000 0.000 0.288 63 G HA3 0.627 4.587 3.960 -0.000 0.000 0.288 63 G C -1.576 173.363 174.900 0.065 0.000 1.399 63 G CA -0.454 44.716 45.100 0.117 0.000 0.859 63 G HN 0.608 nan 8.290 nan 0.000 0.479 64 E N 0.332 120.555 120.200 0.039 0.000 2.133 64 E HA 0.449 4.798 4.350 -0.000 0.000 0.274 64 E C -0.366 176.245 176.600 0.018 0.000 0.930 64 E CA -0.558 55.868 56.400 0.044 0.000 0.770 64 E CB 1.739 31.472 29.700 0.055 0.000 1.104 64 E HN 0.194 nan 8.360 nan 0.000 0.403 65 V N 5.321 125.252 119.914 0.028 0.000 2.599 65 V HA -0.053 4.067 4.120 -0.000 0.000 0.300 65 V C 1.283 177.399 176.094 0.036 0.000 1.034 65 V CA 0.457 62.764 62.300 0.012 0.000 1.115 65 V CB 0.859 32.713 31.823 0.051 0.000 0.934 65 V HN 0.719 nan 8.190 nan 0.000 0.485 66 V N 1.145 121.073 119.914 0.024 0.000 3.570 66 V HA 0.471 4.590 4.120 -0.000 0.000 0.257 66 V C 0.451 176.543 176.094 -0.003 0.000 1.272 66 V CA 0.468 62.791 62.300 0.039 0.000 1.079 66 V CB 0.281 32.166 31.823 0.104 0.000 0.829 66 V HN 0.836 nan 8.190 nan 0.000 0.454 67 E N 0.412 120.596 120.200 -0.025 0.000 2.352 67 E HA 0.582 4.932 4.350 -0.000 0.000 0.280 67 E C -1.718 174.863 176.600 -0.033 0.000 0.930 67 E CA -0.457 55.922 56.400 -0.036 0.000 0.765 67 E CB 2.984 32.643 29.700 -0.068 0.000 1.219 67 E HN 0.370 nan 8.360 nan 0.000 0.434 68 V N 0.224 120.126 119.914 -0.020 0.000 2.962 68 V HA 0.910 5.030 4.120 -0.000 0.000 0.313 68 V C 0.324 176.398 176.094 -0.034 0.000 1.099 68 V CA -0.308 61.981 62.300 -0.018 0.000 0.971 68 V CB 1.466 33.302 31.823 0.022 0.000 1.028 68 V HN 0.690 nan 8.190 nan 0.000 0.430 69 G N 1.209 109.980 108.800 -0.048 0.000 2.599 69 G HA2 0.399 4.359 3.960 -0.000 0.000 0.264 69 G HA3 0.399 4.359 3.960 -0.000 0.000 0.264 69 G C 1.015 175.849 174.900 -0.109 0.000 1.200 69 G CA 0.109 45.163 45.100 -0.078 0.000 0.896 69 G HN 1.665 nan 8.290 nan 0.000 0.536 70 S N -0.915 114.703 115.700 -0.137 0.000 2.474 70 S HA -0.047 4.423 4.470 -0.000 0.000 0.235 70 S C 1.224 175.717 174.600 -0.177 0.000 0.997 70 S CA 1.242 59.363 58.200 -0.132 0.000 0.949 70 S CB 0.080 63.210 63.200 -0.116 0.000 0.766 70 S HN 0.539 nan 8.310 nan 0.000 0.517 71 E N 0.964 120.975 120.200 -0.316 0.000 2.481 71 E HA 0.268 4.617 4.350 -0.000 0.000 0.198 71 E C -0.301 176.188 176.600 -0.184 0.000 1.027 71 E CA -0.065 56.113 56.400 -0.369 0.000 0.900 71 E CB 0.682 29.824 29.700 -0.930 0.000 0.993 71 E HN 0.362 nan 8.360 nan 0.000 0.482 72 V N 2.273 122.126 119.914 -0.101 0.000 2.508 72 V HA 0.035 4.155 4.120 -0.000 0.000 0.281 72 V C 1.281 177.396 176.094 0.034 0.000 1.041 72 V CA 0.448 62.766 62.300 0.029 0.000 1.016 72 V CB 1.133 32.993 31.823 0.061 0.000 0.984 72 V HN 0.069 nan 8.190 nan 0.000 0.478 73 K N 1.853 122.287 120.400 0.057 0.000 2.313 73 K HA 0.133 4.453 4.320 -0.000 0.000 0.197 73 K C 0.411 176.998 176.600 -0.021 0.000 1.061 73 K CA 0.240 56.536 56.287 0.016 0.000 0.980 73 K CB 0.419 32.928 32.500 0.014 0.000 0.888 73 K HN 0.552 nan 8.250 nan 0.000 0.502 74 D N -0.455 119.920 120.400 -0.041 0.000 2.407 74 D HA 0.150 4.790 4.640 -0.000 0.000 0.208 74 D C -0.484 175.448 176.300 -0.613 0.000 1.083 74 D CA 0.343 54.175 54.000 -0.279 0.000 0.844 74 D CB 0.445 41.037 40.800 -0.346 0.000 0.967 74 D HN -0.052 nan 8.370 nan 0.000 0.506 75 F N 0.777 120.763 119.950 0.059 0.000 2.576 75 F HA 0.399 4.925 4.527 -0.000 0.000 0.313 75 F C 0.206 176.029 175.800 0.038 0.000 1.078 75 F CA -1.133 56.898 58.000 0.051 0.000 0.921 75 F CB 2.075 41.053 39.000 -0.036 0.000 1.232 75 F HN -0.384 nan 8.300 nan 0.000 0.459 76 K N 0.659 121.184 120.400 0.209 0.000 2.536 76 K HA 0.671 4.991 4.320 -0.000 0.000 0.269 76 K C -3.413 173.253 176.600 0.110 0.000 0.965 76 K CA -2.320 54.037 56.287 0.116 0.000 0.860 76 K CB 2.094 34.635 32.500 0.067 0.000 1.423 76 K HN 0.107 nan 8.250 nan 0.000 0.438 77 P HA 0.005 nan 4.420 nan 0.000 0.262 77 P C 0.495 177.835 177.300 0.067 0.000 1.182 77 P CA 1.652 64.788 63.100 0.059 0.000 0.761 77 P CB 0.582 32.304 31.700 0.037 0.000 0.795 78 G N 2.057 110.900 108.800 0.073 0.000 2.232 78 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.226 78 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.226 78 G C -0.100 174.858 174.900 0.095 0.000 0.996 78 G CA -0.393 44.751 45.100 0.074 0.000 0.626 78 G HN 0.499 nan 8.290 nan 0.000 0.509 79 D N 1.393 121.872 120.400 0.132 0.000 2.390 79 D HA 0.444 5.084 4.640 -0.000 0.000 0.249 79 D C 0.966 177.367 176.300 0.167 0.000 1.144 79 D CA 0.140 54.256 54.000 0.193 0.000 0.880 79 D CB 0.538 41.534 40.800 0.327 0.000 1.182 79 D HN 0.410 nan 8.370 nan 0.000 0.451 80 R N 0.946 121.547 120.500 0.167 0.000 2.265 80 R HA 0.485 4.825 4.340 -0.000 0.000 0.314 80 R C -0.283 176.110 176.300 0.155 0.000 1.053 80 R CA -0.702 55.478 56.100 0.133 0.000 0.931 80 R CB 1.010 31.376 30.300 0.111 0.000 1.024 80 R HN 0.256 nan 8.270 nan 0.000 0.457 81 V N -0.476 119.499 119.914 0.102 0.000 2.925 81 V HA 0.519 4.639 4.120 -0.000 0.000 0.311 81 V C -0.346 175.788 176.094 0.066 0.000 1.104 81 V CA -1.100 61.238 62.300 0.064 0.000 0.954 81 V CB 2.113 33.904 31.823 -0.053 0.000 1.022 81 V HN 0.373 nan 8.190 nan 0.000 0.427 82 V N 3.801 123.750 119.914 0.058 0.000 2.432 82 V HA 0.416 4.536 4.120 -0.000 0.000 0.275 82 V C 0.145 176.275 176.094 0.060 0.000 1.043 82 V CA -0.304 62.036 62.300 0.065 0.000 0.925 82 V CB 1.379 33.238 31.823 0.060 0.000 0.985 82 V HN 0.757 nan 8.190 nan 0.000 0.466 83 V N 8.388 128.365 119.914 0.104 0.000 2.350 83 V HA 0.339 4.459 4.120 -0.000 0.000 0.276 83 V C -1.961 174.227 176.094 0.156 0.000 1.028 83 V CA -1.824 60.570 62.300 0.157 0.000 0.860 83 V CB 1.536 33.515 31.823 0.261 0.000 0.990 83 V HN 0.742 nan 8.190 nan 0.000 0.453 84 P HA 0.136 nan 4.420 nan 0.000 0.271 84 P C 0.575 178.009 177.300 0.223 0.000 1.218 84 P CA -0.094 63.093 63.100 0.145 0.000 0.780 84 P CB 1.306 33.074 31.700 0.113 0.000 0.901 85 A N 3.100 126.032 122.820 0.188 0.000 1.972 85 A HA -0.078 4.241 4.320 -0.000 0.000 0.219 85 A C 1.091 178.810 177.584 0.224 0.000 1.169 85 A CA 1.309 53.501 52.037 0.258 0.000 0.635 85 A CB -0.754 18.316 19.000 0.117 0.000 0.810 85 A HN 0.488 nan 8.150 nan 0.000 0.446 86 I N 1.039 121.674 120.570 0.108 0.000 2.312 86 I HA 0.253 4.423 4.170 -0.000 0.000 0.290 86 I C 0.243 176.388 176.117 0.046 0.000 1.008 86 I CA 0.163 61.506 61.300 0.072 0.000 1.226 86 I CB 1.519 39.542 38.000 0.037 0.000 1.371 86 I HN 0.171 nan 8.210 nan 0.000 0.468 87 T N 4.562 119.096 114.554 -0.033 0.000 3.327 87 T HA 0.524 4.874 4.350 -0.000 0.000 0.373 87 T C -2.659 171.968 174.700 -0.122 0.000 1.589 87 T CA -2.047 60.026 62.100 -0.045 0.000 1.497 87 T CB 0.535 69.332 68.868 -0.120 0.000 1.032 87 T HN 0.101 nan 8.240 nan 0.000 0.640 88 P HA 0.186 nan 4.420 nan 0.000 0.270 88 P C -0.135 176.929 177.300 -0.393 0.000 1.223 88 P CA -0.226 62.598 63.100 -0.460 0.000 0.785 88 P CB 0.485 31.567 31.700 -1.030 0.000 0.923 89 D N 0.854 121.078 120.400 -0.293 0.000 2.338 89 D HA 0.008 4.648 4.640 -0.000 0.000 0.255 89 D C 0.152 176.309 176.300 -0.237 0.000 1.237 89 D CA -0.010 53.890 54.000 -0.168 0.000 0.883 89 D CB 0.021 40.757 40.800 -0.106 0.000 1.087 89 D HN 0.287 nan 8.370 nan 0.000 0.485 90 W N 3.062 124.334 121.300 -0.046 0.000 2.800 90 W HA 0.106 4.766 4.660 -0.000 0.000 0.249 90 W C 1.145 177.644 176.519 -0.034 0.000 1.294 90 W CA -0.229 57.092 57.345 -0.040 0.000 1.402 90 W CB 0.307 29.731 29.460 -0.060 0.000 1.126 90 W HN 0.166 nan 8.180 nan 0.000 0.652 91 R N 1.132 121.695 120.500 0.105 0.000 3.785 91 R HA 0.188 4.528 4.340 -0.000 0.000 0.255 91 R C -0.159 176.151 176.300 0.018 0.000 1.485 91 R CA 0.114 56.247 56.100 0.054 0.000 1.555 91 R CB -0.268 30.039 30.300 0.011 0.000 1.362 91 R HN -0.131 nan 8.270 nan 0.000 0.702 92 T N -3.867 110.699 114.554 0.020 0.000 2.883 92 T HA 0.143 4.493 4.350 -0.000 0.000 0.296 92 T C 1.285 176.000 174.700 0.024 0.000 1.117 92 T CA -0.685 61.418 62.100 0.004 0.000 1.006 92 T CB 1.739 70.591 68.868 -0.026 0.000 1.191 92 T HN 0.125 nan 8.240 nan 0.000 0.508 93 S N 0.465 116.177 115.700 0.021 0.000 2.382 93 S HA -0.162 4.308 4.470 -0.000 0.000 0.228 93 S C 1.467 176.097 174.600 0.052 0.000 1.027 93 S CA 1.332 59.552 58.200 0.033 0.000 0.991 93 S CB -0.765 62.450 63.200 0.024 0.000 0.823 93 S HN 0.783 nan 8.310 nan 0.000 0.469 94 E N 1.241 121.469 120.200 0.048 0.000 2.110 94 E HA -0.007 4.343 4.350 -0.000 0.000 0.193 94 E C 2.108 178.768 176.600 0.099 0.000 0.988 94 E CA 0.972 57.424 56.400 0.086 0.000 0.804 94 E CB -0.566 29.184 29.700 0.082 0.000 0.745 94 E HN 0.407 nan 8.360 nan 0.000 0.458 95 V N 1.153 121.102 119.914 0.058 0.000 2.343 95 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 95 V C 2.151 178.314 176.094 0.115 0.000 1.051 95 V CA 1.887 64.241 62.300 0.090 0.000 1.036 95 V CB -0.492 31.395 31.823 0.108 0.000 0.654 95 V HN 0.317 nan 8.190 nan 0.000 0.451 96 Q N -0.354 119.502 119.800 0.093 0.000 2.226 96 Q HA -0.146 4.194 4.340 -0.000 0.000 0.204 96 Q C 2.172 178.219 176.000 0.078 0.000 0.975 96 Q CA 1.070 56.921 55.803 0.080 0.000 0.866 96 Q CB -0.165 28.610 28.738 0.062 0.000 0.915 96 Q HN 0.602 nan 8.270 nan 0.000 0.440 97 R N -0.650 119.908 120.500 0.097 0.000 2.310 97 R HA 0.078 4.418 4.340 -0.000 0.000 0.202 97 R C 0.869 177.236 176.300 0.112 0.000 0.933 97 R CA 0.564 56.739 56.100 0.125 0.000 1.054 97 R CB 0.522 30.930 30.300 0.180 0.000 0.985 97 R HN 0.339 nan 8.270 nan 0.000 0.489 98 G N 0.582 109.411 108.800 0.047 0.000 2.132 98 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.234 98 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.234 98 G C -0.408 174.291 174.900 -0.336 0.000 0.989 98 G CA -0.264 44.770 45.100 -0.110 0.000 0.676 98 G HN 0.369 nan 8.290 nan 0.000 0.522 99 Y N 1.271 121.581 120.300 0.017 0.000 2.584 99 Y HA 0.318 4.868 4.550 -0.000 0.000 0.358 99 Y C 1.673 177.483 175.900 -0.150 0.000 1.028 99 Y CA -0.509 57.559 58.100 -0.054 0.000 1.148 99 Y CB -0.172 38.337 38.460 0.081 0.000 1.126 99 Y HN 0.483 nan 8.280 nan 0.000 0.658 100 H N -1.040 117.976 119.070 -0.090 0.000 2.456 100 H HA -0.143 4.413 4.556 -0.000 0.000 0.296 100 H C 0.634 175.753 175.328 -0.349 0.000 1.079 100 H CA 1.553 57.404 56.048 -0.329 0.000 1.322 100 H CB 0.265 29.649 29.762 -0.630 0.000 1.388 100 H HN 0.464 nan 8.280 nan 0.000 0.538 101 Q N 0.673 120.134 119.800 -0.566 0.000 2.297 101 Q HA -0.096 4.243 4.340 -0.000 0.000 0.208 101 Q C 0.784 176.417 176.000 -0.612 0.000 0.981 101 Q CA 1.195 56.656 55.803 -0.569 0.000 0.876 101 Q CB 0.028 28.298 28.738 -0.780 0.000 0.921 101 Q HN 0.724 nan 8.270 nan 0.000 0.446 102 H N -1.005 118.028 119.070 -0.061 0.000 2.475 102 H HA 0.233 4.788 4.556 -0.000 0.000 0.276 102 H C -0.212 175.077 175.328 -0.065 0.000 1.126 102 H CA -0.034 55.980 56.048 -0.056 0.000 1.023 102 H CB 0.022 29.746 29.762 -0.064 0.000 1.669 102 H HN 0.115 nan 8.280 nan 0.000 0.573 103 S N 0.240 115.900 115.700 -0.068 0.000 2.571 103 S HA 0.242 4.711 4.470 -0.000 0.000 0.297 103 S C 1.510 176.068 174.600 -0.070 0.000 1.234 103 S CA 0.456 58.599 58.200 -0.095 0.000 1.120 103 S CB 0.190 63.259 63.200 -0.218 0.000 0.923 103 S HN 0.644 nan 8.310 nan 0.000 0.504 104 G N 1.981 110.757 108.800 -0.040 0.000 2.157 104 G HA2 0.276 4.236 3.960 -0.000 0.000 0.248 104 G HA3 0.276 4.236 3.960 -0.000 0.000 0.248 104 G C 0.765 175.647 174.900 -0.031 0.000 0.979 104 G CA -0.102 44.974 45.100 -0.040 0.000 0.650 104 G HN 2.423 nan 8.290 nan 0.000 0.529 105 G N -1.548 107.247 108.800 -0.009 0.000 2.339 105 G HA2 0.444 4.403 3.960 -0.000 0.000 0.381 105 G HA3 0.444 4.403 3.960 -0.000 0.000 0.381 105 G C -0.229 174.693 174.900 0.038 0.000 1.400 105 G CA 0.063 45.158 45.100 -0.008 0.000 1.002 105 G HN 1.356 nan 8.290 nan 0.000 0.633 106 M N 1.428 121.030 119.600 0.004 0.000 2.284 106 M HA 0.388 4.868 4.480 -0.000 0.000 0.351 106 M C 1.370 177.752 176.300 0.136 0.000 1.443 106 M CA 0.809 56.132 55.300 0.038 0.000 1.031 106 M CB -0.443 32.097 32.600 -0.100 0.000 1.893 106 M HN 1.118 nan 8.290 nan 0.000 0.456 107 L N 2.791 124.235 121.223 0.368 0.000 5.081 107 L HA -0.317 4.023 4.340 -0.000 0.000 0.423 107 L C 1.222 178.131 176.870 0.064 0.000 1.019 107 L CA 0.579 55.538 54.840 0.198 0.000 1.223 107 L CB -2.399 39.758 42.059 0.163 0.000 1.940 107 L HN 0.884 nan 8.230 nan 0.000 0.675 108 A N 0.290 123.121 122.820 0.017 0.000 2.209 108 A HA 0.291 4.610 4.320 -0.000 0.000 0.212 108 A C 2.093 179.624 177.584 -0.088 0.000 1.158 108 A CA 1.457 53.458 52.037 -0.061 0.000 0.742 108 A CB -0.427 18.537 19.000 -0.061 0.000 0.790 108 A HN 0.566 nan 8.150 nan 0.000 0.472 109 G N -1.488 107.260 108.800 -0.086 0.000 2.484 109 G HA2 -0.107 3.852 3.960 -0.000 0.000 0.218 109 G HA3 -0.107 3.852 3.960 -0.000 0.000 0.218 109 G C 0.449 175.343 174.900 -0.010 0.000 1.130 109 G CA 0.370 45.408 45.100 -0.103 0.000 0.784 109 G HN 0.584 nan 8.290 nan 0.000 0.543 110 W N 2.536 123.726 121.300 -0.182 0.000 2.433 110 W HA 0.526 5.186 4.660 -0.001 0.000 0.331 110 W C 0.795 177.211 176.519 -0.172 0.000 1.110 110 W CA -1.719 55.520 57.345 -0.177 0.000 1.450 110 W CB 0.439 29.787 29.460 -0.188 0.000 1.348 110 W HN -0.052 nan 8.180 nan 0.000 0.415 111 K N 3.963 124.271 120.400 -0.154 0.000 2.161 111 K HA 0.064 4.383 4.320 -0.000 0.000 0.205 111 K C 0.291 176.723 176.600 -0.281 0.000 1.035 111 K CA 0.221 56.318 56.287 -0.317 0.000 0.970 111 K CB -0.355 31.933 32.500 -0.353 0.000 0.866 111 K HN 0.000 nan 8.250 nan 0.000 0.461 112 F N 3.133 123.058 119.950 -0.041 0.000 2.593 112 F HA -0.144 4.383 4.527 -0.000 0.000 0.393 112 F C 1.255 177.043 175.800 -0.019 0.000 1.037 112 F CA 0.831 58.824 58.000 -0.011 0.000 1.195 112 F CB -0.397 38.643 39.000 0.067 0.000 1.034 112 F HN 0.365 nan 8.300 nan 0.000 0.552 113 S N 0.562 116.328 115.700 0.110 0.000 3.382 113 S HA -0.346 4.124 4.470 -0.000 0.000 0.293 113 S C 0.846 175.312 174.600 -0.222 0.000 1.262 113 S CA 1.259 59.486 58.200 0.045 0.000 0.969 113 S CB -1.932 61.415 63.200 0.244 0.000 1.136 113 S HN 0.799 nan 8.310 nan 0.000 0.635 114 N N 1.263 119.612 118.700 -0.584 0.000 2.905 114 N HA 0.254 4.994 4.740 -0.000 0.000 0.237 114 N C 1.193 176.437 175.510 -0.443 0.000 1.017 114 N CA 1.723 54.271 53.050 -0.837 0.000 1.127 114 N CB 0.245 37.746 38.487 -1.644 0.000 1.608 114 N HN 1.087 nan 8.380 nan 0.000 0.522 115 V N -2.344 117.342 119.914 -0.381 0.000 3.159 115 V HA 0.546 4.666 4.120 -0.000 0.000 0.333 115 V C 0.025 176.022 176.094 -0.161 0.000 1.424 115 V CA -0.358 61.803 62.300 -0.232 0.000 1.125 115 V CB -0.445 31.248 31.823 -0.217 0.000 1.075 115 V HN 0.257 nan 8.190 nan 0.000 0.482 116 K N 0.279 120.597 120.400 -0.136 0.000 2.546 116 K HA 0.369 4.689 4.320 -0.000 0.000 0.264 116 K C -1.486 175.135 176.600 0.035 0.000 0.937 116 K CA -0.644 55.611 56.287 -0.053 0.000 0.833 116 K CB 2.192 34.648 32.500 -0.073 0.000 1.378 116 K HN 0.132 nan 8.250 nan 0.000 0.432 117 D N 1.782 122.225 120.400 0.070 0.000 2.533 117 D HA 0.062 4.701 4.640 -0.000 0.000 0.236 117 D C 0.433 176.860 176.300 0.211 0.000 1.137 117 D CA 0.748 54.810 54.000 0.102 0.000 0.867 117 D CB 1.121 41.985 40.800 0.108 0.000 1.170 117 D HN 0.666 nan 8.370 nan 0.000 0.474 118 G N 0.314 109.160 108.800 0.078 0.000 2.509 118 G HA2 0.297 4.257 3.960 -0.000 0.000 0.269 118 G HA3 0.297 4.257 3.960 -0.000 0.000 0.269 118 G C 1.104 175.802 174.900 -0.337 0.000 1.416 118 G CA -0.084 44.952 45.100 -0.106 0.000 1.052 118 G HN 0.377 nan 8.290 nan 0.000 0.542 119 V N -3.233 116.265 119.914 -0.693 0.000 3.608 119 V HA 0.318 4.437 4.120 -0.000 0.000 0.269 119 V C 0.752 176.832 176.094 -0.022 0.000 1.245 119 V CA 0.249 62.101 62.300 -0.746 0.000 1.138 119 V CB -0.677 30.422 31.823 -1.206 0.000 0.841 119 V HN 0.283 nan 8.190 nan 0.000 0.451 120 F N 3.097 123.035 119.950 -0.020 0.000 2.783 120 F HA 0.752 5.279 4.527 -0.000 0.000 0.338 120 F C 1.096 177.036 175.800 0.233 0.000 1.178 120 F CA -0.639 57.430 58.000 0.116 0.000 1.343 120 F CB -0.589 38.438 39.000 0.045 0.000 1.496 120 F HN 0.323 nan 8.300 nan 0.000 0.583 121 G N -0.546 108.545 108.800 0.485 0.000 2.733 121 G HA2 0.318 4.278 3.960 -0.000 0.000 0.288 121 G HA3 0.318 4.278 3.960 -0.000 0.000 0.288 121 G C 0.420 175.503 174.900 0.305 0.000 1.373 121 G CA -0.550 44.776 45.100 0.376 0.000 0.895 121 G HN 0.172 nan 8.290 nan 0.000 0.479 122 E N -1.053 119.135 120.200 -0.020 0.000 2.204 122 E HA 0.011 4.360 4.350 -0.000 0.000 0.195 122 E C -0.371 175.855 176.600 -0.623 0.000 0.990 122 E CA 1.145 57.331 56.400 -0.357 0.000 0.821 122 E CB 0.015 29.444 29.700 -0.452 0.000 0.750 122 E HN 0.341 nan 8.360 nan 0.000 0.477 123 F N -1.103 118.948 119.950 0.167 0.000 2.643 123 F HA 0.420 4.947 4.527 -0.001 0.000 0.314 123 F C -0.515 175.414 175.800 0.216 0.000 1.096 123 F CA -1.453 56.601 58.000 0.089 0.000 0.953 123 F CB 1.488 40.505 39.000 0.028 0.000 1.345 123 F HN -0.205 nan 8.300 nan 0.000 0.468 124 F N -1.305 118.834 119.950 0.315 0.000 2.685 124 F HA 0.564 5.091 4.527 -0.000 0.000 0.315 124 F C -1.431 174.556 175.800 0.311 0.000 1.126 124 F CA -0.991 57.170 58.000 0.268 0.000 0.950 124 F CB 1.413 40.495 39.000 0.136 0.000 1.360 124 F HN 0.546 nan 8.300 nan 0.000 0.469 125 H N 1.181 120.558 119.070 0.511 0.000 2.476 125 H HA 0.665 5.221 4.556 -0.000 0.000 0.328 125 H C -1.702 173.908 175.328 0.470 0.000 1.073 125 H CA -0.590 55.662 56.048 0.341 0.000 1.229 125 H CB 1.917 31.820 29.762 0.235 0.000 1.432 125 H HN 0.618 nan 8.280 nan 0.000 0.477 126 V N 7.316 127.293 119.914 0.105 0.000 2.357 126 V HA 0.076 4.196 4.120 -0.000 0.000 0.284 126 V C 0.344 176.397 176.094 -0.068 0.000 1.018 126 V CA -1.135 61.260 62.300 0.158 0.000 0.841 126 V CB 0.981 32.910 31.823 0.177 0.000 0.991 126 V HN 0.796 nan 8.190 nan 0.000 0.437 127 N N 3.552 122.320 118.700 0.114 0.000 2.513 127 N HA 0.015 4.755 4.740 -0.000 0.000 0.268 127 N C 0.039 175.612 175.510 0.105 0.000 1.180 127 N CA -0.083 53.054 53.050 0.147 0.000 0.948 127 N CB 0.865 39.455 38.487 0.171 0.000 1.083 127 N HN 0.710 nan 8.380 nan 0.000 0.455 128 D N 0.412 120.893 120.400 0.135 0.000 2.956 128 D HA -0.187 4.453 4.640 -0.000 0.000 0.240 128 D C 1.004 177.363 176.300 0.098 0.000 1.141 128 D CA 0.732 54.826 54.000 0.157 0.000 0.820 128 D CB -0.862 40.044 40.800 0.177 0.000 0.988 128 D HN 0.732 nan 8.370 nan 0.000 0.417 129 A N 2.047 124.903 122.820 0.059 0.000 1.892 129 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 129 A C 1.886 179.468 177.584 -0.004 0.000 1.188 129 A CA 2.040 54.045 52.037 -0.054 0.000 0.631 129 A CB -0.136 18.834 19.000 -0.050 0.000 0.822 129 A HN 0.480 nan 8.150 nan 0.000 0.447 130 D N -0.928 119.576 120.400 0.173 0.000 2.219 130 D HA -0.083 4.557 4.640 -0.000 0.000 0.205 130 D C 1.772 178.131 176.300 0.098 0.000 0.970 130 D CA 0.966 55.119 54.000 0.255 0.000 0.851 130 D CB -0.164 40.748 40.800 0.186 0.000 0.943 130 D HN 0.323 nan 8.370 nan 0.000 0.488 131 M N -0.346 119.246 119.600 -0.014 0.000 2.510 131 M HA 0.057 4.536 4.480 -0.000 0.000 0.256 131 M C 0.555 176.802 176.300 -0.089 0.000 1.132 131 M CA 0.609 55.786 55.300 -0.205 0.000 1.105 131 M CB 0.106 32.452 32.600 -0.424 0.000 1.375 131 M HN -0.110 nan 8.290 nan 0.000 0.477 132 N N 0.013 118.721 118.700 0.013 0.000 2.194 132 N HA 0.353 5.092 4.740 -0.000 0.000 0.231 132 N C -0.563 174.919 175.510 -0.046 0.000 1.247 132 N CA 0.123 53.210 53.050 0.062 0.000 0.884 132 N CB 1.808 40.375 38.487 0.133 0.000 1.146 132 N HN 0.228 nan 8.380 nan 0.000 0.516 133 L N 0.310 121.408 121.223 -0.208 0.000 2.354 133 L HA 0.844 5.184 4.340 -0.000 0.000 0.264 133 L C -0.533 176.213 176.870 -0.207 0.000 1.008 133 L CA -1.014 53.589 54.840 -0.395 0.000 0.819 133 L CB 2.185 43.584 42.059 -1.099 0.000 1.339 133 L HN -0.132 nan 8.230 nan 0.000 0.420 134 A N 0.456 123.223 122.820 -0.088 0.000 2.386 134 A HA 0.578 4.897 4.320 -0.000 0.000 0.311 134 A C -0.923 176.732 177.584 0.118 0.000 1.068 134 A CA -0.622 51.468 52.037 0.089 0.000 0.743 134 A CB 0.834 19.879 19.000 0.075 0.000 1.258 134 A HN 0.700 nan 8.150 nan 0.000 0.429 135 H N 1.176 120.428 119.070 0.303 0.000 2.848 135 H HA 0.144 4.700 4.556 -0.000 0.000 0.341 135 H C -0.534 174.855 175.328 0.102 0.000 1.060 135 H CA 0.386 56.561 56.048 0.212 0.000 1.444 135 H CB 1.232 31.056 29.762 0.104 0.000 1.446 135 H HN 0.479 nan 8.280 nan 0.000 0.583 136 L N 6.873 128.222 121.223 0.210 0.000 2.261 136 L HA 0.303 4.643 4.340 -0.000 0.000 0.289 136 L C -2.236 174.698 176.870 0.107 0.000 1.059 136 L CA -1.708 53.210 54.840 0.130 0.000 0.816 136 L CB 0.656 42.781 42.059 0.110 0.000 1.191 136 L HN 0.386 nan 8.230 nan 0.000 0.431 137 P HA 0.104 nan 4.420 nan 0.000 0.268 137 P C 0.041 177.400 177.300 0.097 0.000 1.205 137 P CA -0.012 63.128 63.100 0.068 0.000 0.771 137 P CB 0.523 32.261 31.700 0.063 0.000 0.858 138 K N 1.361 121.812 120.400 0.085 0.000 2.280 138 K HA -0.163 4.157 4.320 -0.000 0.000 0.202 138 K C 1.125 177.768 176.600 0.072 0.000 1.047 138 K CA 1.327 57.657 56.287 0.070 0.000 0.942 138 K CB -0.031 32.501 32.500 0.053 0.000 0.739 138 K HN 0.464 nan 8.250 nan 0.000 0.457 139 E N 0.268 120.532 120.200 0.107 0.000 2.482 139 E HA 0.020 4.370 4.350 -0.000 0.000 0.196 139 E C -0.118 176.506 176.600 0.039 0.000 1.047 139 E CA 0.477 56.913 56.400 0.061 0.000 0.869 139 E CB 0.166 29.895 29.700 0.048 0.000 0.836 139 E HN 0.234 nan 8.360 nan 0.000 0.520 140 I N 2.799 123.415 120.570 0.077 0.000 2.330 140 I HA 0.235 4.405 4.170 -0.000 0.000 0.289 140 I C -2.132 174.011 176.117 0.044 0.000 1.001 140 I CA -2.530 58.805 61.300 0.058 0.000 1.193 140 I CB 1.190 39.240 38.000 0.085 0.000 1.345 140 I HN -0.146 nan 8.210 nan 0.000 0.461 141 P HA 0.169 nan 4.420 nan 0.000 0.274 141 P C 0.891 178.209 177.300 0.030 0.000 1.237 141 P CA -0.407 62.708 63.100 0.025 0.000 0.793 141 P CB 1.230 32.937 31.700 0.013 0.000 0.977 142 L N 0.467 121.706 121.223 0.027 0.000 2.043 142 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 142 L C 2.262 179.149 176.870 0.028 0.000 1.075 142 L CA 1.891 56.749 54.840 0.030 0.000 0.752 142 L CB -0.753 41.320 42.059 0.024 0.000 0.891 142 L HN 0.375 nan 8.230 nan 0.000 0.432 143 E N 0.129 120.341 120.200 0.020 0.000 2.077 143 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 143 E C 2.258 178.878 176.600 0.032 0.000 0.989 143 E CA 1.357 57.769 56.400 0.019 0.000 0.800 143 E CB -0.296 29.408 29.700 0.007 0.000 0.746 143 E HN 0.472 nan 8.360 nan 0.000 0.452 144 A N 0.960 123.801 122.820 0.034 0.000 1.898 144 A HA -0.008 4.312 4.320 -0.000 0.000 0.216 144 A C 2.360 179.970 177.584 0.043 0.000 1.181 144 A CA 1.602 53.665 52.037 0.043 0.000 0.620 144 A CB -0.788 18.236 19.000 0.040 0.000 0.819 144 A HN 0.281 nan 8.150 nan 0.000 0.442 145 A N -0.816 122.029 122.820 0.043 0.000 1.972 145 A HA -0.017 4.302 4.320 -0.000 0.000 0.219 145 A C 2.173 179.784 177.584 0.046 0.000 1.169 145 A CA 1.631 53.696 52.037 0.046 0.000 0.635 145 A CB -0.883 18.149 19.000 0.053 0.000 0.810 145 A HN 0.702 nan 8.150 nan 0.000 0.446 146 V N -0.069 119.873 119.914 0.046 0.000 3.305 146 V HA -0.105 4.014 4.120 -0.000 0.000 0.269 146 V C 1.847 177.970 176.094 0.047 0.000 1.157 146 V CA 1.342 63.670 62.300 0.047 0.000 1.157 146 V CB -0.552 31.299 31.823 0.047 0.000 0.772 146 V HN 0.514 nan 8.190 nan 0.000 0.498 147 M N -0.964 118.664 119.600 0.047 0.000 2.558 147 M HA 0.118 4.597 4.480 -0.000 0.000 0.255 147 M C 1.813 178.136 176.300 0.038 0.000 1.113 147 M CA 1.271 56.600 55.300 0.048 0.000 1.097 147 M CB -0.565 32.067 32.600 0.054 0.000 1.426 147 M HN 0.335 nan 8.290 nan 0.000 0.488 148 I N 0.437 121.025 120.570 0.031 0.000 2.333 148 I HA -0.126 4.043 4.170 -0.000 0.000 0.246 148 I C -0.550 175.584 176.117 0.028 0.000 1.106 148 I CA 0.947 62.256 61.300 0.015 0.000 1.411 148 I CB -1.713 36.294 38.000 0.012 0.000 1.082 148 I HN 0.121 nan 8.210 nan 0.000 0.420 149 P HA -0.158 nan 4.420 nan 0.000 0.219 149 P C 0.747 178.086 177.300 0.064 0.000 1.146 149 P CA 1.637 64.776 63.100 0.064 0.000 0.808 149 P CB 0.165 31.913 31.700 0.078 0.000 0.779 150 D N -3.784 116.652 120.400 0.061 0.000 2.464 150 D HA 0.050 4.690 4.640 -0.000 0.000 0.272 150 D C 1.674 178.006 176.300 0.053 0.000 1.224 150 D CA 0.366 54.400 54.000 0.055 0.000 1.118 150 D CB -0.572 40.296 40.800 0.114 0.000 1.710 150 D HN -0.290 nan 8.370 nan 0.000 0.479 151 M N 0.504 120.140 119.600 0.061 0.000 2.067 151 M HA -0.010 4.470 4.480 -0.000 0.000 0.260 151 M C 2.380 178.732 176.300 0.088 0.000 1.069 151 M CA 1.314 56.654 55.300 0.066 0.000 1.117 151 M CB -1.015 31.621 32.600 0.060 0.000 1.334 151 M HN 0.172 nan 8.290 nan 0.000 0.407 152 M N -1.040 118.606 119.600 0.076 0.000 2.099 152 M HA -0.165 4.315 4.480 -0.000 0.000 0.262 152 M C 2.345 178.726 176.300 0.136 0.000 1.067 152 M CA 1.918 57.281 55.300 0.105 0.000 1.124 152 M CB -0.800 31.765 32.600 -0.059 0.000 1.353 152 M HN 0.344 nan 8.290 nan 0.000 0.410 153 T N -0.147 114.441 114.554 0.058 0.000 2.746 153 T HA -0.130 4.219 4.350 -0.000 0.000 0.267 153 T C 1.650 176.426 174.700 0.127 0.000 1.039 153 T CA 2.108 64.246 62.100 0.064 0.000 1.142 153 T CB -0.176 68.703 68.868 0.018 0.000 0.866 153 T HN 0.385 nan 8.240 nan 0.000 0.444 154 T N 0.434 115.049 114.554 0.102 0.000 2.701 154 T HA 0.069 4.418 4.350 -0.000 0.000 0.263 154 T C 2.060 176.853 174.700 0.155 0.000 1.040 154 T CA 1.271 63.438 62.100 0.112 0.000 1.147 154 T CB -1.047 67.852 68.868 0.051 0.000 0.865 154 T HN 0.514 nan 8.240 nan 0.000 0.426 155 G N 0.622 109.508 108.800 0.144 0.000 2.440 155 G HA2 -0.160 3.799 3.960 -0.000 0.000 0.218 155 G HA3 -0.160 3.799 3.960 -0.000 0.000 0.218 155 G C 1.276 176.227 174.900 0.085 0.000 1.154 155 G CA 0.430 45.584 45.100 0.090 0.000 0.767 155 G HN 0.413 nan 8.290 nan 0.000 0.552 156 F N 0.108 120.075 119.950 0.030 0.000 2.234 156 F HA 0.038 4.565 4.527 -0.000 0.000 0.299 156 F C 2.424 178.282 175.800 0.096 0.000 1.087 156 F CA 1.304 59.331 58.000 0.046 0.000 1.340 156 F CB -0.462 38.559 39.000 0.035 0.000 1.031 156 F HN 0.212 nan 8.300 nan 0.000 0.500 157 H N -0.273 118.893 119.070 0.160 0.000 2.421 157 H HA -0.022 4.534 4.556 -0.000 0.000 0.298 157 H C 2.412 177.772 175.328 0.053 0.000 1.087 157 H CA 1.285 57.388 56.048 0.091 0.000 1.330 157 H CB -0.661 29.142 29.762 0.067 0.000 1.388 157 H HN 0.206 nan 8.280 nan 0.000 0.526 158 G N -0.253 108.569 108.800 0.037 0.000 2.421 158 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.216 158 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.216 158 G C 1.924 176.783 174.900 -0.068 0.000 1.171 158 G CA 0.925 46.001 45.100 -0.040 0.000 0.775 158 G HN 0.566 nan 8.290 nan 0.000 0.543 159 A N 0.799 123.583 122.820 -0.060 0.000 1.930 159 A HA 0.011 4.331 4.320 -0.000 0.000 0.217 159 A C 2.157 179.712 177.584 -0.047 0.000 1.175 159 A CA 1.906 53.903 52.037 -0.066 0.000 0.627 159 A CB -0.362 18.565 19.000 -0.122 0.000 0.815 159 A HN 0.462 nan 8.150 nan 0.000 0.443 160 E N -0.131 120.049 120.200 -0.033 0.000 2.051 160 E HA -0.145 4.204 4.350 -0.000 0.000 0.192 160 E C 1.877 178.385 176.600 -0.152 0.000 0.991 160 E CA 1.208 57.582 56.400 -0.044 0.000 0.799 160 E CB -0.295 29.427 29.700 0.037 0.000 0.748 160 E HN 0.612 nan 8.360 nan 0.000 0.449 161 L N 0.397 121.460 121.223 -0.267 0.000 2.201 161 L HA -0.102 4.238 4.340 -0.000 0.000 0.212 161 L C 2.315 179.054 176.870 -0.219 0.000 1.105 161 L CA 0.623 55.272 54.840 -0.318 0.000 0.775 161 L CB -0.270 41.613 42.059 -0.294 0.000 0.913 161 L HN 0.131 nan 8.230 nan 0.000 0.440 162 A N -0.488 122.279 122.820 -0.088 0.000 2.239 162 A HA -0.135 4.184 4.320 -0.000 0.000 0.209 162 A C 1.044 178.628 177.584 0.000 0.000 1.171 162 A CA 0.628 52.666 52.037 0.001 0.000 0.768 162 A CB -0.554 18.452 19.000 0.010 0.000 0.790 162 A HN 0.602 nan 8.150 nan 0.000 0.478 163 N N -0.983 117.686 118.700 -0.051 0.000 2.725 163 N HA -0.158 4.582 4.740 -0.000 0.000 0.251 163 N C -0.563 174.951 175.510 0.007 0.000 1.031 163 N CA 0.589 53.622 53.050 -0.029 0.000 0.720 163 N CB -2.010 36.467 38.487 -0.015 0.000 0.930 163 N HN 0.541 nan 8.380 nan 0.000 0.543 164 I N 0.311 120.883 120.570 0.004 0.000 2.588 164 I HA 0.034 4.203 4.170 -0.000 0.000 0.283 164 I C 0.915 177.041 176.117 0.014 0.000 1.119 164 I CA 0.151 61.459 61.300 0.013 0.000 1.419 164 I CB 0.530 38.534 38.000 0.006 0.000 1.394 164 I HN 0.047 nan 8.210 nan 0.000 0.562 165 K N 5.113 125.524 120.400 0.017 0.000 2.295 165 K HA 0.461 4.781 4.320 -0.000 0.000 0.239 165 K C -0.799 175.808 176.600 0.011 0.000 0.991 165 K CA -1.323 54.973 56.287 0.015 0.000 0.845 165 K CB 1.467 33.977 32.500 0.017 0.000 1.197 165 K HN 0.271 nan 8.250 nan 0.000 0.441 166 L N 1.459 122.687 121.223 0.009 0.000 2.628 166 L HA 0.098 4.437 4.340 -0.000 0.000 0.274 166 L C 1.172 178.044 176.870 0.003 0.000 1.209 166 L CA 2.076 56.918 54.840 0.004 0.000 0.930 166 L CB -0.631 41.429 42.059 0.003 0.000 1.183 166 L HN 0.965 nan 8.230 nan 0.000 0.492 167 G N 2.477 111.276 108.800 -0.001 0.000 2.179 167 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.260 167 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.260 167 G C 0.294 175.199 174.900 0.008 0.000 0.977 167 G CA 0.167 45.267 45.100 -0.001 0.000 0.641 167 G HN 0.657 nan 8.290 nan 0.000 0.533 168 D N 1.275 121.683 120.400 0.014 0.000 2.472 168 D HA 0.383 5.023 4.640 -0.000 0.000 0.237 168 D C 0.809 177.130 176.300 0.035 0.000 1.141 168 D CA 0.845 54.861 54.000 0.027 0.000 0.875 168 D CB 0.688 41.506 40.800 0.030 0.000 1.192 168 D HN 0.119 nan 8.370 nan 0.000 0.450 169 T N 1.696 116.286 114.554 0.059 0.000 2.780 169 T HA 0.373 4.722 4.350 -0.000 0.000 0.294 169 T C 0.068 174.842 174.700 0.123 0.000 0.949 169 T CA -0.520 61.640 62.100 0.100 0.000 1.074 169 T CB 0.741 69.703 68.868 0.156 0.000 0.910 169 T HN -0.020 nan 8.240 nan 0.000 0.501 170 V N 2.707 122.702 119.914 0.135 0.000 2.680 170 V HA 0.494 4.614 4.120 -0.000 0.000 0.309 170 V C -0.101 176.115 176.094 0.204 0.000 1.052 170 V CA -0.992 61.381 62.300 0.121 0.000 0.908 170 V CB 1.977 33.834 31.823 0.058 0.000 1.001 170 V HN 1.033 nan 8.190 nan 0.000 0.431 171 C N 5.075 124.463 119.300 0.148 0.000 2.322 171 C HA 0.766 5.226 4.460 -0.000 0.000 0.324 171 C C -0.220 174.810 174.990 0.067 0.000 1.284 171 C CA -0.258 58.846 59.018 0.143 0.000 1.606 171 C CB 0.477 28.246 27.740 0.048 0.000 2.251 171 C HN 0.712 nan 8.230 nan 0.000 0.502 172 V N 8.270 128.224 119.914 0.067 0.000 2.350 172 V HA 0.375 4.495 4.120 -0.000 0.000 0.276 172 V C 0.150 176.258 176.094 0.023 0.000 1.028 172 V CA -0.123 62.191 62.300 0.024 0.000 0.860 172 V CB 1.113 32.944 31.823 0.013 0.000 0.990 172 V HN 0.730 nan 8.190 nan 0.000 0.453 173 I N 4.901 125.467 120.570 -0.007 0.000 2.297 173 I HA 0.673 4.842 4.170 -0.000 0.000 0.291 173 I C 0.787 176.898 176.117 -0.010 0.000 1.033 173 I CA -0.013 61.280 61.300 -0.012 0.000 1.253 173 I CB 0.961 38.932 38.000 -0.048 0.000 1.396 173 I HN 0.853 nan 8.210 nan 0.000 0.476 174 G N 6.755 115.564 108.800 0.015 0.000 3.355 174 G HA2 -0.086 3.873 3.960 -0.000 0.000 0.686 174 G HA3 -0.086 3.873 3.960 -0.000 0.000 0.686 174 G C -0.577 174.340 174.900 0.028 0.000 1.097 174 G CA -0.698 44.415 45.100 0.022 0.000 0.881 174 G HN 0.889 nan 8.290 nan 0.000 0.550 175 I N 0.799 121.392 120.570 0.039 0.000 2.979 175 I HA 0.579 4.749 4.170 -0.000 0.000 0.337 175 I C 0.935 177.079 176.117 0.046 0.000 1.453 175 I CA -0.309 61.015 61.300 0.040 0.000 0.891 175 I CB 0.394 38.421 38.000 0.045 0.000 1.887 175 I HN 0.730 nan 8.210 nan 0.000 0.546 176 G N 2.551 111.377 108.800 0.044 0.000 2.583 176 G HA2 0.261 4.221 3.960 -0.000 0.000 0.275 176 G HA3 0.261 4.221 3.960 -0.000 0.000 0.275 176 G C -1.237 173.692 174.900 0.048 0.000 1.342 176 G CA -0.594 44.535 45.100 0.047 0.000 1.030 176 G HN 0.238 nan 8.290 nan 0.000 0.520 177 P HA -0.100 nan 4.420 nan 0.000 0.216 177 P C 2.038 179.358 177.300 0.034 0.000 1.150 177 P CA 0.937 64.069 63.100 0.054 0.000 0.837 177 P CB -0.039 31.698 31.700 0.061 0.000 0.786 178 V N 0.688 120.625 119.914 0.038 0.000 2.295 178 V HA -0.151 3.969 4.120 -0.000 0.000 0.246 178 V C 2.895 178.993 176.094 0.007 0.000 1.049 178 V CA 2.511 64.832 62.300 0.034 0.000 1.024 178 V CB -1.943 29.909 31.823 0.049 0.000 0.648 178 V HN 0.171 nan 8.190 nan 0.000 0.447 179 G N -0.366 108.440 108.800 0.009 0.000 2.432 179 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.219 179 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.219 179 G C 1.591 176.474 174.900 -0.028 0.000 1.135 179 G CA 0.820 45.916 45.100 -0.006 0.000 0.767 179 G HN 0.467 nan 8.290 nan 0.000 0.550 180 L N -0.013 121.200 121.223 -0.016 0.000 2.046 180 L HA -0.058 4.281 4.340 -0.000 0.000 0.208 180 L C 2.998 179.733 176.870 -0.225 0.000 1.077 180 L CA 0.746 55.564 54.840 -0.037 0.000 0.747 180 L CB -0.300 41.796 42.059 0.061 0.000 0.896 180 L HN 0.149 nan 8.230 nan 0.000 0.432 181 M N -1.010 118.475 119.600 -0.193 0.000 2.319 181 M HA -0.108 4.372 4.480 -0.000 0.000 0.265 181 M C 2.426 178.532 176.300 -0.323 0.000 1.068 181 M CA 1.224 56.394 55.300 -0.215 0.000 1.118 181 M CB -0.920 31.689 32.600 0.016 0.000 1.395 181 M HN 0.153 nan 8.290 nan 0.000 0.435 182 S N 0.371 115.949 115.700 -0.203 0.000 2.383 182 S HA -0.064 4.406 4.470 -0.000 0.000 0.227 182 S C 2.136 176.598 174.600 -0.230 0.000 1.026 182 S CA 0.890 58.960 58.200 -0.217 0.000 0.981 182 S CB -0.230 62.910 63.200 -0.100 0.000 0.818 182 S HN 0.260 nan 8.310 nan 0.000 0.472 183 V N 2.167 121.985 119.914 -0.160 0.000 2.261 183 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 183 V C 2.690 178.705 176.094 -0.131 0.000 1.047 183 V CA 1.823 64.065 62.300 -0.097 0.000 1.015 183 V CB -1.241 30.579 31.823 -0.004 0.000 0.642 183 V HN 0.544 nan 8.190 nan 0.000 0.446 184 A N 0.419 123.103 122.820 -0.226 0.000 1.933 184 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 184 A C 2.401 179.776 177.584 -0.347 0.000 1.175 184 A CA 2.009 53.942 52.037 -0.174 0.000 0.628 184 A CB -1.205 17.616 19.000 -0.297 0.000 0.814 184 A HN 0.547 nan 8.150 nan 0.000 0.444 185 G N -0.574 107.644 108.800 -0.969 0.000 2.402 185 G HA2 0.027 3.987 3.960 -0.000 0.000 0.216 185 G HA3 0.027 3.987 3.960 -0.000 0.000 0.216 185 G C 1.760 176.462 174.900 -0.330 0.000 1.162 185 G CA 1.378 45.776 45.100 -1.170 0.000 0.777 185 G HN 0.793 nan 8.290 nan 0.000 0.539 186 A N 1.206 123.891 122.820 -0.226 0.000 1.908 186 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 186 A C 2.203 179.758 177.584 -0.050 0.000 1.181 186 A CA 2.176 54.157 52.037 -0.095 0.000 0.627 186 A CB -0.614 18.344 19.000 -0.070 0.000 0.818 186 A HN 0.422 nan 8.150 nan 0.000 0.445 187 N N -0.451 118.227 118.700 -0.037 0.000 2.166 187 N HA -0.156 4.584 4.740 -0.000 0.000 0.186 187 N C 0.953 176.374 175.510 -0.149 0.000 1.019 187 N CA 1.589 54.606 53.050 -0.055 0.000 0.856 187 N CB -0.435 38.052 38.487 -0.000 0.000 0.993 187 N HN 0.654 nan 8.380 nan 0.000 0.426 188 H N -1.029 118.046 119.070 0.009 0.000 2.519 188 H HA 0.350 4.906 4.556 -0.001 0.000 0.289 188 H C 0.379 175.755 175.328 0.080 0.000 1.040 188 H CA 0.158 56.258 56.048 0.087 0.000 1.165 188 H CB 0.280 30.170 29.762 0.214 0.000 1.462 188 H HN 0.147 nan 8.280 nan 0.000 0.555 189 L N -1.220 120.056 121.223 0.088 0.000 3.069 189 L HA 0.334 4.673 4.340 -0.000 0.000 0.271 189 L C 0.996 177.877 176.870 0.019 0.000 1.201 189 L CA 0.247 55.124 54.840 0.061 0.000 1.015 189 L CB 0.918 43.008 42.059 0.052 0.000 1.371 189 L HN 0.427 nan 8.230 nan 0.000 0.574 190 G N 0.482 109.276 108.800 -0.009 0.000 2.134 190 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.209 190 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.209 190 G C 0.399 175.286 174.900 -0.021 0.000 0.993 190 G CA -0.075 45.013 45.100 -0.019 0.000 0.669 190 G HN 0.435 nan 8.290 nan 0.000 0.519 191 A N -0.133 122.672 122.820 -0.025 0.000 2.466 191 A HA 0.713 5.033 4.320 -0.000 0.000 0.238 191 A C 1.534 179.100 177.584 -0.029 0.000 1.074 191 A CA 1.397 53.422 52.037 -0.019 0.000 0.774 191 A CB 0.346 19.334 19.000 -0.019 0.000 1.015 191 A HN 1.547 nan 8.150 nan 0.000 0.498 192 G N 0.362 109.149 108.800 -0.022 0.000 2.722 192 G HA2 0.243 4.203 3.960 -0.000 0.000 0.201 192 G HA3 0.243 4.203 3.960 -0.000 0.000 0.201 192 G C 0.636 175.503 174.900 -0.056 0.000 1.926 192 G CA -0.131 44.949 45.100 -0.033 0.000 0.872 192 G HN 0.877 nan 8.290 nan 0.000 0.581 193 R N 0.140 120.600 120.500 -0.067 0.000 2.442 193 R HA 0.370 4.709 4.340 -0.000 0.000 0.291 193 R C -0.847 175.367 176.300 -0.144 0.000 1.069 193 R CA 0.075 56.086 56.100 -0.149 0.000 1.022 193 R CB 0.051 30.243 30.300 -0.181 0.000 0.976 193 R HN 0.249 nan 8.270 nan 0.000 0.443 194 I N 5.628 126.073 120.570 -0.208 0.000 2.439 194 I HA 0.230 4.400 4.170 -0.000 0.000 0.285 194 I C -0.839 175.161 176.117 -0.195 0.000 1.021 194 I CA -0.662 60.568 61.300 -0.116 0.000 1.091 194 I CB 1.302 39.272 38.000 -0.049 0.000 1.242 194 I HN 0.474 nan 8.210 nan 0.000 0.439 195 F N 4.699 124.650 119.950 0.001 0.000 2.396 195 F HA 0.616 5.143 4.527 -0.000 0.000 0.343 195 F C 0.720 176.522 175.800 0.004 0.000 1.104 195 F CA -0.389 57.614 58.000 0.004 0.000 1.161 195 F CB 1.271 40.275 39.000 0.006 0.000 1.146 195 F HN 0.423 nan 8.300 nan 0.000 0.522 196 A N 3.086 126.013 122.820 0.179 0.000 2.319 196 A HA 0.710 5.029 4.320 -0.000 0.000 0.310 196 A C -1.181 176.471 177.584 0.114 0.000 1.152 196 A CA -0.683 51.422 52.037 0.113 0.000 0.783 196 A CB 0.897 19.939 19.000 0.070 0.000 1.184 196 A HN 0.526 nan 8.150 nan 0.000 0.474 197 V N 2.481 122.450 119.914 0.092 0.000 2.364 197 V HA 0.752 4.872 4.120 -0.000 0.000 0.272 197 V C 0.719 176.863 176.094 0.084 0.000 1.036 197 V CA 0.645 62.997 62.300 0.086 0.000 0.880 197 V CB 0.678 32.539 31.823 0.063 0.000 0.991 197 V HN 1.347 nan 8.190 nan 0.000 0.460 198 G N 2.821 111.681 108.800 0.099 0.000 2.547 198 G HA2 0.504 4.464 3.960 -0.000 0.000 0.291 198 G HA3 0.504 4.464 3.960 -0.000 0.000 0.291 198 G C -0.090 174.874 174.900 0.107 0.000 1.471 198 G CA 0.227 45.389 45.100 0.103 0.000 0.798 198 G HN 0.724 nan 8.290 nan 0.000 0.504 199 S N -1.099 114.671 115.700 0.116 0.000 2.651 199 S HA 0.255 4.724 4.470 -0.000 0.000 0.259 199 S C 0.596 175.231 174.600 0.058 0.000 1.073 199 S CA -0.335 57.909 58.200 0.074 0.000 1.090 199 S CB 0.314 63.566 63.200 0.087 0.000 1.042 199 S HN 0.540 nan 8.310 nan 0.000 0.581 200 R N 1.983 122.528 120.500 0.075 0.000 2.296 200 R HA 0.289 4.629 4.340 -0.000 0.000 0.323 200 R C 0.917 177.258 176.300 0.068 0.000 1.067 200 R CA -0.288 55.855 56.100 0.073 0.000 0.946 200 R CB 0.797 31.147 30.300 0.084 0.000 0.991 200 R HN 0.124 nan 8.270 nan 0.000 0.448 201 K N 2.095 122.535 120.400 0.067 0.000 2.044 201 K HA -0.266 4.053 4.320 -0.000 0.000 0.210 201 K C 1.747 178.400 176.600 0.088 0.000 1.049 201 K CA 1.938 58.264 56.287 0.065 0.000 0.927 201 K CB -0.344 32.193 32.500 0.062 0.000 0.713 201 K HN 0.582 nan 8.250 nan 0.000 0.443 202 H N -0.773 118.313 119.070 0.026 0.000 2.357 202 H HA -0.037 4.519 4.556 -0.000 0.000 0.301 202 H C 1.824 177.174 175.328 0.036 0.000 1.082 202 H CA 2.048 58.111 56.048 0.025 0.000 1.342 202 H CB -0.561 29.218 29.762 0.028 0.000 1.389 202 H HN 0.317 nan 8.280 nan 0.000 0.511 203 C N -0.585 118.695 119.300 -0.033 0.000 2.429 203 C HA -0.168 4.292 4.460 -0.000 0.000 0.277 203 C C 3.163 178.123 174.990 -0.050 0.000 1.262 203 C CA 0.947 59.932 59.018 -0.056 0.000 1.733 203 C CB -1.173 26.584 27.740 0.029 0.000 2.010 203 C HN 0.749 nan 8.230 nan 0.000 0.483 204 C N 0.561 119.852 119.300 -0.015 0.000 2.429 204 C HA -0.116 4.343 4.460 -0.000 0.000 0.277 204 C C 2.341 177.311 174.990 -0.034 0.000 1.262 204 C CA 1.152 60.167 59.018 -0.005 0.000 1.733 204 C CB -1.319 26.429 27.740 0.014 0.000 2.010 204 C HN 0.590 nan 8.230 nan 0.000 0.483 205 D N 1.069 121.432 120.400 -0.061 0.000 2.104 205 D HA -0.090 4.550 4.640 -0.000 0.000 0.194 205 D C 1.994 178.217 176.300 -0.128 0.000 0.994 205 D CA 1.125 55.079 54.000 -0.076 0.000 0.830 205 D CB -0.350 40.420 40.800 -0.050 0.000 0.959 205 D HN 0.283 nan 8.370 nan 0.000 0.452 206 I N 1.162 121.602 120.570 -0.217 0.000 2.394 206 I HA -0.141 4.029 4.170 -0.000 0.000 0.251 206 I C 2.443 178.520 176.117 -0.066 0.000 1.136 206 I CA 0.445 61.618 61.300 -0.211 0.000 1.425 206 I CB -1.347 36.504 38.000 -0.248 0.000 1.079 206 I HN -0.131 nan 8.210 nan 0.000 0.425 207 A N 1.147 123.969 122.820 0.005 0.000 1.908 207 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 207 A C 2.405 180.016 177.584 0.046 0.000 1.181 207 A CA 1.372 53.454 52.037 0.076 0.000 0.627 207 A CB -0.843 18.187 19.000 0.050 0.000 0.818 207 A HN 0.404 nan 8.150 nan 0.000 0.445 208 L N -0.700 120.518 121.223 -0.008 0.000 2.046 208 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 208 L C 2.561 179.410 176.870 -0.035 0.000 1.077 208 L CA 1.698 56.526 54.840 -0.021 0.000 0.747 208 L CB -0.694 41.345 42.059 -0.032 0.000 0.896 208 L HN 0.476 nan 8.230 nan 0.000 0.432 209 E N -0.682 119.462 120.200 -0.093 0.000 2.153 209 E HA -0.215 4.134 4.350 -0.000 0.000 0.194 209 E C 1.704 178.220 176.600 -0.140 0.000 0.988 209 E CA 1.185 57.488 56.400 -0.162 0.000 0.811 209 E CB -0.041 29.484 29.700 -0.291 0.000 0.746 209 E HN 0.489 nan 8.360 nan 0.000 0.466 210 Y N -0.727 119.576 120.300 0.006 0.000 2.490 210 Y HA 0.166 4.716 4.550 -0.000 0.000 0.281 210 Y C 1.615 177.530 175.900 0.025 0.000 1.174 210 Y CA 0.670 58.787 58.100 0.029 0.000 1.295 210 Y CB 1.064 39.538 38.460 0.023 0.000 1.062 210 Y HN 0.130 nan 8.280 nan 0.000 0.522 211 G N -1.152 107.722 108.800 0.123 0.000 2.227 211 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.168 211 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.168 211 G C 0.315 175.222 174.900 0.010 0.000 1.006 211 G CA -0.412 44.721 45.100 0.055 0.000 0.684 211 G HN 0.482 nan 8.290 nan 0.000 0.489 212 A N 0.851 123.681 122.820 0.017 0.000 2.511 212 A HA 0.573 4.893 4.320 -0.000 0.000 0.242 212 A C 1.628 179.177 177.584 -0.058 0.000 1.069 212 A CA 1.722 53.747 52.037 -0.020 0.000 0.763 212 A CB 0.280 19.283 19.000 0.005 0.000 1.001 212 A HN 1.395 nan 8.150 nan 0.000 0.498 213 T N -0.938 113.544 114.554 -0.121 0.000 3.037 213 T HA 0.236 4.586 4.350 -0.000 0.000 0.252 213 T C -0.095 174.508 174.700 -0.162 0.000 1.073 213 T CA 0.969 62.980 62.100 -0.148 0.000 1.091 213 T CB -0.206 68.544 68.868 -0.197 0.000 0.935 213 T HN 0.618 nan 8.240 nan 0.000 0.488 214 D N 0.572 120.860 120.400 -0.186 0.000 2.964 214 D HA 0.495 5.135 4.640 -0.000 0.000 0.234 214 D C -1.224 175.091 176.300 0.025 0.000 1.223 214 D CA -0.597 53.336 54.000 -0.113 0.000 0.889 214 D CB 1.681 42.319 40.800 -0.270 0.000 1.609 214 D HN 0.046 nan 8.370 nan 0.000 0.523 215 I N 2.567 123.171 120.570 0.057 0.000 2.359 215 I HA 0.377 4.547 4.170 -0.000 0.000 0.294 215 I C -0.442 175.741 176.117 0.109 0.000 0.987 215 I CA -0.662 60.685 61.300 0.079 0.000 1.225 215 I CB 1.187 39.213 38.000 0.043 0.000 1.366 215 I HN 0.399 nan 8.210 nan 0.000 0.466 216 I N 5.972 126.615 120.570 0.123 0.000 2.382 216 I HA 0.267 4.436 4.170 -0.000 0.000 0.285 216 I C -0.037 176.130 176.117 0.084 0.000 1.007 216 I CA -0.462 60.903 61.300 0.107 0.000 1.142 216 I CB 1.198 39.266 38.000 0.112 0.000 1.289 216 I HN 0.489 nan 8.210 nan 0.000 0.453 217 N N 5.812 124.542 118.700 0.050 0.000 2.424 217 N HA 0.089 4.829 4.740 -0.000 0.000 0.271 217 N C 0.687 176.188 175.510 -0.014 0.000 0.985 217 N CA -0.412 52.646 53.050 0.012 0.000 0.921 217 N CB 1.155 39.612 38.487 -0.049 0.000 1.149 217 N HN 0.481 nan 8.380 nan 0.000 0.492 218 Y N 3.222 123.531 120.300 0.016 0.000 2.483 218 Y HA 0.026 4.575 4.550 -0.000 0.000 0.291 218 Y C 1.193 177.098 175.900 0.009 0.000 1.143 218 Y CA 1.091 59.197 58.100 0.010 0.000 1.289 218 Y CB -0.053 38.413 38.460 0.009 0.000 0.983 218 Y HN 0.413 nan 8.280 nan 0.000 0.556 219 K N 0.390 120.396 120.400 -0.656 0.000 2.365 219 K HA -0.059 4.261 4.320 -0.000 0.000 0.199 219 K C 0.769 177.268 176.600 -0.168 0.000 1.045 219 K CA 0.843 56.856 56.287 -0.456 0.000 0.962 219 K CB -0.108 32.118 32.500 -0.457 0.000 0.759 219 K HN 0.382 nan 8.250 nan 0.000 0.469 220 N N 0.387 119.022 118.700 -0.108 0.000 2.322 220 N HA 0.056 4.795 4.740 -0.000 0.000 0.194 220 N C 0.317 175.821 175.510 -0.010 0.000 1.126 220 N CA 0.554 53.577 53.050 -0.044 0.000 0.845 220 N CB 1.249 39.718 38.487 -0.029 0.000 0.976 220 N HN 0.265 nan 8.380 nan 0.000 0.475 221 G N 0.495 109.300 108.800 0.009 0.000 2.381 221 G HA2 -0.169 3.790 3.960 -0.000 0.000 0.672 221 G HA3 -0.169 3.790 3.960 -0.000 0.000 0.672 221 G C -1.424 173.510 174.900 0.057 0.000 1.324 221 G CA -0.965 44.154 45.100 0.033 0.000 0.975 221 G HN 0.107 nan 8.290 nan 0.000 0.593 222 D N 0.205 120.632 120.400 0.046 0.000 2.581 222 D HA 0.077 4.716 4.640 -0.000 0.000 0.238 222 D C 2.083 178.401 176.300 0.029 0.000 1.145 222 D CA 0.504 54.528 54.000 0.040 0.000 0.866 222 D CB 0.292 41.103 40.800 0.020 0.000 1.151 222 D HN 0.921 nan 8.370 nan 0.000 0.500 223 I N 1.773 122.366 120.570 0.038 0.000 2.493 223 I HA -0.190 3.980 4.170 -0.000 0.000 0.254 223 I C 1.756 177.856 176.117 -0.029 0.000 1.160 223 I CA 0.283 61.594 61.300 0.018 0.000 1.445 223 I CB -0.186 37.836 38.000 0.038 0.000 1.086 223 I HN 0.187 nan 8.210 nan 0.000 0.433 224 V N 1.676 121.574 119.914 -0.026 0.000 2.295 224 V HA -0.193 3.927 4.120 -0.000 0.000 0.246 224 V C 2.759 178.822 176.094 -0.052 0.000 1.049 224 V CA 2.010 64.283 62.300 -0.045 0.000 1.024 224 V CB -0.783 31.026 31.823 -0.025 0.000 0.648 224 V HN 0.447 nan 8.190 nan 0.000 0.447 225 E N -0.092 120.090 120.200 -0.029 0.000 2.153 225 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 225 E C 2.270 178.850 176.600 -0.034 0.000 0.988 225 E CA 1.077 57.462 56.400 -0.026 0.000 0.811 225 E CB -0.273 29.421 29.700 -0.009 0.000 0.746 225 E HN 0.685 nan 8.360 nan 0.000 0.466 226 Q N 0.128 119.908 119.800 -0.033 0.000 2.084 226 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 226 Q C 2.385 178.332 176.000 -0.089 0.000 0.978 226 Q CA 1.048 56.831 55.803 -0.032 0.000 0.844 226 Q CB -0.146 28.586 28.738 -0.010 0.000 0.898 226 Q HN 0.307 nan 8.270 nan 0.000 0.426 227 I N 0.455 120.920 120.570 -0.176 0.000 2.252 227 I HA -0.269 3.900 4.170 -0.000 0.000 0.245 227 I C 2.134 178.108 176.117 -0.239 0.000 1.102 227 I CA 0.901 61.980 61.300 -0.368 0.000 1.385 227 I CB -0.151 37.575 38.000 -0.456 0.000 1.064 227 I HN 0.174 nan 8.210 nan 0.000 0.414 228 L N 0.539 121.684 121.223 -0.130 0.000 2.046 228 L HA -0.228 4.111 4.340 -0.000 0.000 0.208 228 L C 2.632 179.478 176.870 -0.039 0.000 1.077 228 L CA 1.390 56.187 54.840 -0.072 0.000 0.747 228 L CB -0.605 41.427 42.059 -0.045 0.000 0.896 228 L HN 0.225 nan 8.230 nan 0.000 0.432 229 K N 0.537 120.920 120.400 -0.029 0.000 2.063 229 K HA -0.203 4.116 4.320 -0.000 0.000 0.208 229 K C 2.051 178.666 176.600 0.025 0.000 1.048 229 K CA 1.515 57.802 56.287 0.001 0.000 0.928 229 K CB -0.074 32.430 32.500 0.006 0.000 0.713 229 K HN 0.284 nan 8.250 nan 0.000 0.442 230 A N 0.385 123.226 122.820 0.034 0.000 2.066 230 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 230 A C 1.746 179.423 177.584 0.155 0.000 1.157 230 A CA 1.690 53.807 52.037 0.133 0.000 0.670 230 A CB -0.401 18.767 19.000 0.279 0.000 0.804 230 A HN 0.557 nan 8.150 nan 0.000 0.453 231 T N -4.242 110.357 114.554 0.076 0.000 3.176 231 T HA 0.283 4.632 4.350 -0.000 0.000 0.263 231 T C -0.148 174.578 174.700 0.044 0.000 1.021 231 T CA 0.386 62.533 62.100 0.079 0.000 0.905 231 T CB -0.102 68.788 68.868 0.038 0.000 1.057 231 T HN 0.309 nan 8.240 nan 0.000 0.558 232 D N 1.240 121.662 120.400 0.037 0.000 2.837 232 D HA -0.171 4.469 4.640 -0.000 0.000 0.230 232 D C 1.347 177.655 176.300 0.014 0.000 1.152 232 D CA 1.720 55.735 54.000 0.025 0.000 0.736 232 D CB -1.659 39.158 40.800 0.027 0.000 1.084 232 D HN 0.941 nan 8.370 nan 0.000 0.429 233 G N -0.704 108.099 108.800 0.005 0.000 2.179 233 G HA2 -0.450 3.509 3.960 -0.000 0.000 0.260 233 G HA3 -0.450 3.509 3.960 -0.000 0.000 0.260 233 G C 1.130 176.029 174.900 -0.002 0.000 0.977 233 G CA 0.908 46.007 45.100 -0.002 0.000 0.641 233 G HN 0.509 nan 8.290 nan 0.000 0.533 234 K N 0.401 120.804 120.400 0.005 0.000 2.228 234 K HA 0.413 4.733 4.320 -0.000 0.000 0.202 234 K C 1.612 178.214 176.600 0.002 0.000 1.051 234 K CA 0.723 57.015 56.287 0.008 0.000 0.960 234 K CB -0.034 32.478 32.500 0.020 0.000 0.743 234 K HN 1.585 nan 8.250 nan 0.000 0.458 235 G N 0.965 109.758 108.800 -0.013 0.000 2.795 235 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.664 235 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.664 235 G C -0.274 174.621 174.900 -0.008 0.000 1.381 235 G CA -0.483 44.600 45.100 -0.028 0.000 0.853 235 G HN 0.239 nan 8.290 nan 0.000 0.545 236 V N -2.258 117.646 119.914 -0.016 0.000 2.997 236 V HA 0.686 4.806 4.120 -0.000 0.000 0.311 236 V C 1.124 177.244 176.094 0.044 0.000 1.066 236 V CA 0.548 62.869 62.300 0.035 0.000 1.039 236 V CB 1.759 33.602 31.823 0.034 0.000 1.081 236 V HN 0.736 nan 8.190 nan 0.000 0.467 237 D N 0.664 121.102 120.400 0.062 0.000 2.123 237 D HA 0.055 4.695 4.640 -0.000 0.000 0.200 237 D C 0.288 176.625 176.300 0.062 0.000 0.976 237 D CA 1.359 55.392 54.000 0.056 0.000 0.831 237 D CB 0.249 41.081 40.800 0.054 0.000 0.974 237 D HN 0.520 nan 8.370 nan 0.000 0.469 238 K N 0.322 120.760 120.400 0.064 0.000 2.527 238 K HA 0.504 4.823 4.320 -0.000 0.000 0.260 238 K C -0.966 175.667 176.600 0.055 0.000 0.937 238 K CA -0.716 55.611 56.287 0.066 0.000 0.826 238 K CB 3.201 35.737 32.500 0.059 0.000 1.359 238 K HN -0.241 nan 8.250 nan 0.000 0.434 239 V N 1.447 121.391 119.914 0.049 0.000 2.656 239 V HA 0.439 4.558 4.120 -0.000 0.000 0.307 239 V C -0.525 175.573 176.094 0.007 0.000 1.051 239 V CA -1.008 61.305 62.300 0.021 0.000 0.893 239 V CB 2.242 34.066 31.823 0.000 0.000 0.999 239 V HN 0.460 nan 8.190 nan 0.000 0.426 240 V N 5.640 125.547 119.914 -0.012 0.000 2.398 240 V HA 0.507 4.627 4.120 -0.000 0.000 0.286 240 V C -0.174 175.881 176.094 -0.064 0.000 1.026 240 V CA -0.426 61.855 62.300 -0.032 0.000 0.868 240 V CB 1.710 33.514 31.823 -0.031 0.000 0.982 240 V HN 0.669 nan 8.190 nan 0.000 0.443 241 I N 4.019 124.526 120.570 -0.105 0.000 2.312 241 I HA 0.543 4.712 4.170 -0.000 0.000 0.290 241 I C 0.706 176.776 176.117 -0.078 0.000 1.008 241 I CA -0.151 61.057 61.300 -0.155 0.000 1.226 241 I CB 1.575 39.356 38.000 -0.365 0.000 1.371 241 I HN 0.714 nan 8.210 nan 0.000 0.468 242 A N 4.852 127.645 122.820 -0.044 0.000 2.609 242 A HA 0.759 5.078 4.320 -0.000 0.000 0.286 242 A C 0.456 178.050 177.584 0.017 0.000 1.138 242 A CA 0.034 52.071 52.037 -0.001 0.000 0.960 242 A CB 0.323 19.324 19.000 0.001 0.000 1.208 242 A HN 0.819 nan 8.150 nan 0.000 0.541 243 G N -2.738 106.064 108.800 0.003 0.000 2.428 243 G HA2 0.630 4.590 3.960 -0.000 0.000 0.304 243 G HA3 0.630 4.590 3.960 -0.000 0.000 0.304 243 G C 0.239 175.141 174.900 0.002 0.000 1.303 243 G CA 0.422 45.536 45.100 0.023 0.000 0.825 243 G HN 1.861 nan 8.290 nan 0.000 0.484 244 G N -0.174 108.634 108.800 0.013 0.000 2.484 244 G HA2 0.433 4.393 3.960 -0.000 0.000 0.225 244 G HA3 0.433 4.393 3.960 -0.000 0.000 0.225 244 G C -0.314 174.597 174.900 0.019 0.000 1.250 244 G CA 1.131 46.233 45.100 0.004 0.000 0.926 244 G HN 2.243 nan 8.290 nan 0.000 0.581 245 D N -2.671 117.745 120.400 0.026 0.000 2.895 245 D HA 0.550 5.190 4.640 -0.000 0.000 0.320 245 D C 1.655 177.973 176.300 0.031 0.000 1.249 245 D CA 1.182 55.190 54.000 0.013 0.000 0.997 245 D CB 0.457 41.261 40.800 0.007 0.000 1.430 245 D HN 1.572 nan 8.370 nan 0.000 0.558 246 V N -1.963 117.891 119.914 -0.101 0.000 2.720 246 V HA -0.127 3.993 4.120 -0.000 0.000 0.256 246 V C 1.354 177.375 176.094 -0.122 0.000 1.082 246 V CA 1.431 63.643 62.300 -0.148 0.000 1.101 246 V CB -1.143 30.485 31.823 -0.325 0.000 0.693 246 V HN 0.521 nan 8.190 nan 0.000 0.479 247 H N 0.426 119.549 119.070 0.089 0.000 2.551 247 H HA 0.137 4.693 4.556 -0.001 0.000 0.266 247 H C 2.234 177.609 175.328 0.078 0.000 0.977 247 H CA 1.196 57.284 56.048 0.066 0.000 1.163 247 H CB -0.175 29.598 29.762 0.018 0.000 1.381 247 H HN 0.497 nan 8.280 nan 0.000 0.581 248 T N 0.708 115.362 114.554 0.166 0.000 2.951 248 T HA -0.082 4.268 4.350 -0.000 0.000 0.268 248 T C 1.684 176.380 174.700 -0.007 0.000 1.073 248 T CA 0.596 62.718 62.100 0.036 0.000 1.134 248 T CB -0.298 68.530 68.868 -0.065 0.000 0.884 248 T HN 0.164 nan 8.240 nan 0.000 0.479 249 F N 1.947 121.889 119.950 -0.013 0.000 2.171 249 F HA 0.003 4.530 4.527 -0.000 0.000 0.300 249 F C 2.633 178.422 175.800 -0.020 0.000 1.090 249 F CA 0.731 58.715 58.000 -0.027 0.000 1.293 249 F CB -0.847 38.113 39.000 -0.066 0.000 1.013 249 F HN 0.139 nan 8.300 nan 0.000 0.486 250 A N -0.356 122.567 122.820 0.171 0.000 1.933 250 A HA -0.233 4.086 4.320 -0.000 0.000 0.218 250 A C 2.143 179.764 177.584 0.061 0.000 1.175 250 A CA 1.638 53.732 52.037 0.096 0.000 0.628 250 A CB -0.750 18.303 19.000 0.087 0.000 0.814 250 A HN 0.465 nan 8.150 nan 0.000 0.444 251 Q N -0.581 119.245 119.800 0.044 0.000 2.084 251 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 251 Q C 2.464 178.463 176.000 -0.001 0.000 0.978 251 Q CA 1.376 57.187 55.803 0.012 0.000 0.844 251 Q CB -0.420 28.316 28.738 -0.003 0.000 0.898 251 Q HN 0.679 nan 8.270 nan 0.000 0.426 252 A N 0.525 123.335 122.820 -0.016 0.000 1.883 252 A HA -0.165 4.154 4.320 -0.000 0.000 0.217 252 A C 2.364 179.967 177.584 0.032 0.000 1.186 252 A CA 1.538 53.563 52.037 -0.020 0.000 0.624 252 A CB -0.849 18.107 19.000 -0.072 0.000 0.822 252 A HN 0.221 nan 8.150 nan 0.000 0.444 253 V N 0.085 120.042 119.914 0.071 0.000 2.407 253 V HA -0.271 3.848 4.120 -0.000 0.000 0.248 253 V C 2.374 178.519 176.094 0.085 0.000 1.055 253 V CA 2.396 64.769 62.300 0.121 0.000 1.049 253 V CB -0.647 31.275 31.823 0.164 0.000 0.662 253 V HN 0.565 nan 8.190 nan 0.000 0.455 254 K N 0.191 120.623 120.400 0.053 0.000 2.288 254 K HA -0.033 4.287 4.320 -0.000 0.000 0.201 254 K C 1.932 178.537 176.600 0.008 0.000 1.048 254 K CA 1.451 57.757 56.287 0.032 0.000 0.956 254 K CB -0.122 32.391 32.500 0.022 0.000 0.746 254 K HN 0.643 nan 8.250 nan 0.000 0.461 255 M N -0.825 118.772 119.600 -0.006 0.000 2.441 255 M HA 0.255 4.734 4.480 -0.000 0.000 0.244 255 M C 0.474 176.758 176.300 -0.027 0.000 1.122 255 M CA 0.414 55.691 55.300 -0.037 0.000 1.041 255 M CB 0.416 32.972 32.600 -0.074 0.000 1.438 255 M HN -0.104 nan 8.290 nan 0.000 0.484 256 I N 1.966 122.539 120.570 0.005 0.000 2.498 256 I HA 0.345 4.515 4.170 -0.000 0.000 0.301 256 I C -0.230 175.899 176.117 0.020 0.000 0.984 256 I CA -0.838 60.473 61.300 0.018 0.000 1.204 256 I CB 1.483 39.509 38.000 0.043 0.000 1.362 256 I HN 0.185 nan 8.210 nan 0.000 0.471 257 K N 6.839 127.251 120.400 0.019 0.000 2.276 257 K HA 0.222 4.542 4.320 -0.000 0.000 0.259 257 K C -2.309 174.295 176.600 0.007 0.000 1.001 257 K CA -1.149 55.146 56.287 0.013 0.000 0.927 257 K CB -0.048 32.462 32.500 0.017 0.000 0.969 257 K HN 0.372 nan 8.250 nan 0.000 0.490 258 P HA -0.022 nan 4.420 nan 0.000 0.271 258 P C -0.134 177.156 177.300 -0.017 0.000 1.218 258 P CA 0.174 63.258 63.100 -0.027 0.000 0.780 258 P CB 0.454 32.136 31.700 -0.029 0.000 0.901 259 G N 0.886 109.672 108.800 -0.023 0.000 2.531 259 G HA2 0.060 4.020 3.960 -0.000 0.000 0.283 259 G HA3 0.060 4.020 3.960 -0.000 0.000 0.283 259 G C -0.099 174.832 174.900 0.051 0.000 1.068 259 G CA 0.151 45.249 45.100 -0.003 0.000 1.273 259 G HN 0.927 nan 8.290 nan 0.000 0.532 260 S N -0.556 115.197 115.700 0.088 0.000 2.661 260 S HA 0.804 5.273 4.470 -0.000 0.000 0.268 260 S C -1.344 173.397 174.600 0.235 0.000 1.162 260 S CA -0.498 57.782 58.200 0.134 0.000 0.817 260 S CB 2.221 65.469 63.200 0.081 0.000 1.141 260 S HN 0.369 nan 8.310 nan 0.000 0.477 261 D N -0.122 120.412 120.400 0.224 0.000 2.896 261 D HA 0.594 5.234 4.640 -0.000 0.000 0.241 261 D C -1.299 175.137 176.300 0.226 0.000 1.188 261 D CA -0.270 53.913 54.000 0.306 0.000 0.879 261 D CB 1.694 42.694 40.800 0.333 0.000 1.553 261 D HN 0.590 nan 8.370 nan 0.000 0.515 262 I N 1.738 122.455 120.570 0.245 0.000 2.355 262 I HA 0.467 4.637 4.170 -0.000 0.000 0.288 262 I C 0.462 176.713 176.117 0.224 0.000 0.999 262 I CA -0.551 60.848 61.300 0.164 0.000 1.163 262 I CB 1.742 39.812 38.000 0.117 0.000 1.316 262 I HN 0.425 nan 8.210 nan 0.000 0.454 263 G N 4.354 113.235 108.800 0.135 0.000 2.428 263 G HA2 0.259 4.219 3.960 -0.000 0.000 0.320 263 G HA3 0.259 4.219 3.960 -0.000 0.000 0.320 263 G C -0.635 174.288 174.900 0.039 0.000 1.098 263 G CA -0.420 44.744 45.100 0.107 0.000 0.984 263 G HN 0.595 nan 8.290 nan 0.000 0.444 264 N N 1.173 119.924 118.700 0.085 0.000 2.479 264 N HA 0.379 5.119 4.740 -0.000 0.000 0.285 264 N C 0.822 176.386 175.510 0.090 0.000 1.075 264 N CA -0.497 52.586 53.050 0.055 0.000 0.967 264 N CB 1.843 40.435 38.487 0.175 0.000 1.137 264 N HN 0.318 nan 8.380 nan 0.000 0.472 265 V N -0.126 119.828 119.914 0.068 0.000 3.398 265 V HA 0.404 4.524 4.120 -0.000 0.000 0.298 265 V C 0.346 176.503 176.094 0.104 0.000 1.496 265 V CA -0.623 61.734 62.300 0.096 0.000 1.044 265 V CB -0.783 31.095 31.823 0.091 0.000 0.880 265 V HN 0.563 nan 8.190 nan 0.000 0.443 266 N N 2.011 120.774 118.700 0.105 0.000 2.497 266 N HA 0.092 4.832 4.740 -0.000 0.000 0.268 266 N C -0.633 175.000 175.510 0.205 0.000 1.171 266 N CA -0.216 52.914 53.050 0.134 0.000 0.948 266 N CB 0.302 38.843 38.487 0.090 0.000 1.069 266 N HN 0.487 nan 8.380 nan 0.000 0.460 267 Y N 5.212 125.548 120.300 0.060 0.000 2.480 267 Y HA 0.258 4.807 4.550 -0.001 0.000 0.341 267 Y C -0.731 175.103 175.900 -0.109 0.000 1.031 267 Y CA -0.965 57.155 58.100 0.033 0.000 1.295 267 Y CB -0.145 38.382 38.460 0.112 0.000 1.162 267 Y HN 0.399 nan 8.280 nan 0.000 0.523 268 L N 6.964 128.319 121.223 0.219 0.000 2.278 268 L HA 0.292 4.631 4.340 -0.000 0.000 0.287 268 L C 1.341 178.121 176.870 -0.150 0.000 1.072 268 L CA 0.067 54.890 54.840 -0.029 0.000 0.819 268 L CB 1.019 43.101 42.059 0.038 0.000 1.176 268 L HN 0.918 nan 8.230 nan 0.000 0.435 269 G N 2.952 111.463 108.800 -0.481 0.000 2.662 269 G HA2 0.056 4.016 3.960 -0.000 0.000 0.212 269 G HA3 0.056 4.016 3.960 -0.000 0.000 0.212 269 G C 0.296 175.117 174.900 -0.131 0.000 1.141 269 G CA 0.126 44.956 45.100 -0.450 0.000 0.797 269 G HN 0.700 nan 8.290 nan 0.000 0.531 270 E N -2.060 118.078 120.200 -0.103 0.000 2.430 270 E HA 0.528 4.878 4.350 -0.000 0.000 0.279 270 E C -0.442 176.120 176.600 -0.063 0.000 1.003 270 E CA -0.797 55.575 56.400 -0.047 0.000 0.801 270 E CB 1.513 31.201 29.700 -0.019 0.000 1.313 270 E HN 0.841 nan 8.360 nan 0.000 0.459 271 G N 1.453 110.225 108.800 -0.048 0.000 3.067 271 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.686 271 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.686 271 G C -0.418 174.440 174.900 -0.070 0.000 1.119 271 G CA -0.168 44.891 45.100 -0.070 0.000 0.790 271 G HN 0.531 nan 8.290 nan 0.000 0.605 272 D N 0.668 121.033 120.400 -0.058 0.000 2.149 272 D HA -0.002 4.638 4.640 -0.000 0.000 0.201 272 D C 1.074 177.323 176.300 -0.085 0.000 0.972 272 D CA 1.372 55.337 54.000 -0.058 0.000 0.835 272 D CB 0.169 40.944 40.800 -0.042 0.000 0.966 272 D HN 0.443 nan 8.370 nan 0.000 0.476 273 N N -0.242 118.394 118.700 -0.106 0.000 2.242 273 N HA 0.331 5.071 4.740 -0.000 0.000 0.292 273 N C -0.833 174.563 175.510 -0.189 0.000 1.125 273 N CA -0.513 52.455 53.050 -0.137 0.000 0.783 273 N CB 2.514 40.938 38.487 -0.106 0.000 1.558 273 N HN -0.130 nan 8.380 nan 0.000 0.472 274 I N 1.606 122.029 120.570 -0.246 0.000 2.304 274 I HA 0.084 4.254 4.170 -0.000 0.000 0.291 274 I C 0.018 175.987 176.117 -0.247 0.000 1.018 274 I CA -0.639 60.470 61.300 -0.319 0.000 1.260 274 I CB 0.618 38.272 38.000 -0.578 0.000 1.390 274 I HN 0.360 nan 8.210 nan 0.000 0.475 275 D N 8.029 128.344 120.400 -0.141 0.000 2.295 275 D HA 0.232 4.871 4.640 -0.000 0.000 0.248 275 D C -0.473 175.767 176.300 -0.100 0.000 1.154 275 D CA -0.355 53.593 54.000 -0.085 0.000 0.857 275 D CB 1.955 42.768 40.800 0.022 0.000 1.117 275 D HN 0.113 nan 8.370 nan 0.000 0.468 276 I N 3.477 123.938 120.570 -0.182 0.000 2.339 276 I HA 0.206 4.376 4.170 -0.000 0.000 0.290 276 I C -2.103 173.932 176.117 -0.136 0.000 0.994 276 I CA -2.538 58.621 61.300 -0.235 0.000 1.191 276 I CB 0.971 38.643 38.000 -0.547 0.000 1.343 276 I HN 0.200 nan 8.210 nan 0.000 0.458 277 P HA 0.240 nan 4.420 nan 0.000 0.276 277 P C 0.647 177.992 177.300 0.075 0.000 1.243 277 P CA -0.330 62.782 63.100 0.019 0.000 0.768 277 P CB 1.290 33.016 31.700 0.043 0.000 0.856 278 R N 2.593 123.133 120.500 0.066 0.000 2.070 278 R HA -0.106 4.233 4.340 -0.000 0.000 0.233 278 R C 1.840 178.222 176.300 0.136 0.000 1.137 278 R CA 1.998 58.168 56.100 0.116 0.000 0.945 278 R CB -0.437 29.905 30.300 0.070 0.000 0.845 278 R HN 0.377 nan 8.270 nan 0.000 0.430 279 S N 0.693 116.444 115.700 0.086 0.000 2.356 279 S HA -0.119 4.351 4.470 -0.000 0.000 0.223 279 S C 1.578 176.226 174.600 0.079 0.000 1.032 279 S CA 1.630 59.870 58.200 0.067 0.000 1.005 279 S CB -0.138 63.087 63.200 0.041 0.000 0.867 279 S HN 0.416 nan 8.310 nan 0.000 0.449 280 E N -0.391 119.867 120.200 0.097 0.000 2.418 280 E HA -0.040 4.310 4.350 -0.000 0.000 0.197 280 E C 0.883 177.584 176.600 0.167 0.000 1.026 280 E CA 0.235 56.695 56.400 0.101 0.000 0.862 280 E CB -0.070 29.681 29.700 0.085 0.000 0.799 280 E HN 0.593 nan 8.360 nan 0.000 0.518 281 W N 0.790 122.079 121.300 -0.018 0.000 3.405 281 W HA 0.241 4.901 4.660 -0.001 0.000 0.300 281 W C 0.868 177.362 176.519 -0.042 0.000 1.286 281 W CA 0.781 58.107 57.345 -0.031 0.000 1.762 281 W CB -0.075 29.366 29.460 -0.032 0.000 1.087 281 W HN 0.115 nan 8.180 nan 0.000 0.703 282 G N 0.956 109.748 108.800 -0.013 0.000 2.198 282 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.257 282 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.257 282 G C 0.555 175.406 174.900 -0.081 0.000 1.042 282 G CA 0.452 45.492 45.100 -0.100 0.000 0.791 282 G HN 1.375 nan 8.290 nan 0.000 0.502 283 V N -4.952 114.975 119.914 0.021 0.000 4.766 283 V HA 0.043 4.162 4.120 -0.000 0.000 0.260 283 V C 2.038 178.147 176.094 0.026 0.000 0.542 283 V CA 2.160 64.487 62.300 0.044 0.000 0.766 283 V CB -1.704 30.130 31.823 0.018 0.000 0.697 283 V HN 2.612 nan 8.190 nan 0.000 1.171 284 G N -0.591 108.229 108.800 0.034 0.000 2.194 284 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.236 284 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.236 284 G C 0.184 174.808 174.900 -0.459 0.000 0.987 284 G CA 0.376 45.443 45.100 -0.055 0.000 0.635 284 G HN 1.224 nan 8.290 nan 0.000 0.520 285 M N 0.522 119.840 119.600 -0.470 0.000 2.511 285 M HA 0.316 4.796 4.480 -0.000 0.000 0.387 285 M C 1.769 177.778 176.300 -0.484 0.000 1.112 285 M CA 0.651 55.680 55.300 -0.452 0.000 0.921 285 M CB 1.339 33.796 32.600 -0.238 0.000 1.501 285 M HN 0.210 nan 8.290 nan 0.000 0.538 286 G N -1.286 107.159 108.800 -0.592 0.000 2.920 286 G HA2 -0.027 3.932 3.960 -0.000 0.000 0.208 286 G HA3 -0.027 3.932 3.960 -0.000 0.000 0.208 286 G C 0.087 174.793 174.900 -0.324 0.000 1.159 286 G CA -0.036 44.828 45.100 -0.394 0.000 0.784 286 G HN 0.692 nan 8.290 nan 0.000 0.535 287 H N -0.712 118.039 119.070 -0.533 0.000 2.690 287 H HA -0.148 4.408 4.556 -0.000 0.000 0.309 287 H C 0.287 175.214 175.328 -0.669 0.000 1.138 287 H CA 0.954 56.639 56.048 -0.604 0.000 1.142 287 H CB -1.325 28.236 29.762 -0.336 0.000 1.410 287 H HN 0.366 nan 8.280 nan 0.000 0.409 288 K N 2.143 122.243 120.400 -0.500 0.000 2.231 288 K HA 0.118 4.438 4.320 -0.000 0.000 0.255 288 K C -0.224 176.381 176.600 0.009 0.000 1.108 288 K CA -0.459 55.727 56.287 -0.168 0.000 0.997 288 K CB 0.440 32.949 32.500 0.014 0.000 1.549 288 K HN 0.374 nan 8.250 nan 0.000 0.419 289 H N 2.640 121.785 119.070 0.124 0.000 2.764 289 H HA 0.151 4.707 4.556 -0.001 0.000 0.341 289 H C 0.227 175.494 175.328 -0.102 0.000 1.072 289 H CA 0.239 56.307 56.048 0.032 0.000 1.444 289 H CB 0.807 30.593 29.762 0.039 0.000 1.458 289 H HN 0.353 nan 8.280 nan 0.000 0.572 290 I N 4.727 125.241 120.570 -0.093 0.000 2.389 290 I HA 0.171 4.341 4.170 -0.000 0.000 0.288 290 I C -0.013 175.931 176.117 -0.288 0.000 0.999 290 I CA -0.444 60.805 61.300 -0.084 0.000 1.129 290 I CB 1.140 39.175 38.000 0.058 0.000 1.288 290 I HN 0.480 nan 8.210 nan 0.000 0.444 291 H N 4.152 123.327 119.070 0.174 0.000 2.690 291 H HA 0.706 5.262 4.556 -0.000 0.000 0.368 291 H C -0.312 175.101 175.328 0.142 0.000 1.150 291 H CA -1.031 55.093 56.048 0.126 0.000 1.174 291 H CB 2.558 32.371 29.762 0.085 0.000 1.684 291 H HN 0.762 nan 8.280 nan 0.000 0.538 292 G N 0.306 109.247 108.800 0.236 0.000 2.618 292 G HA2 0.498 4.458 3.960 -0.000 0.000 0.280 292 G HA3 0.498 4.458 3.960 -0.000 0.000 0.280 292 G C -0.897 174.108 174.900 0.176 0.000 1.458 292 G CA -0.485 44.736 45.100 0.202 0.000 1.224 292 G HN 0.788 nan 8.290 nan 0.000 0.576 293 G N 0.890 109.806 108.800 0.192 0.000 2.682 293 G HA2 0.618 4.578 3.960 -0.000 0.000 0.300 293 G HA3 0.618 4.578 3.960 -0.000 0.000 0.300 293 G C -0.972 174.079 174.900 0.253 0.000 1.391 293 G CA -0.815 44.441 45.100 0.260 0.000 0.990 293 G HN 0.842 nan 8.290 nan 0.000 0.501 294 L N 2.526 123.848 121.223 0.166 0.000 2.456 294 L HA 0.403 4.742 4.340 -0.000 0.000 0.272 294 L C 1.359 178.179 176.870 -0.084 0.000 1.189 294 L CA -0.825 54.019 54.840 0.006 0.000 0.846 294 L CB 0.173 42.194 42.059 -0.062 0.000 1.111 294 L HN 0.784 nan 8.230 nan 0.000 0.475 295 C N 4.183 123.401 119.300 -0.138 0.000 2.679 295 C HA 0.404 4.864 4.460 -0.000 0.000 0.417 295 C C -1.985 172.831 174.990 -0.291 0.000 1.302 295 C CA -1.462 57.417 59.018 -0.231 0.000 1.973 295 C CB -0.527 27.147 27.740 -0.111 0.000 2.715 295 C HN 0.742 nan 8.230 nan 0.000 0.628 296 P HA 0.483 nan 4.420 nan 0.000 0.269 296 P C 0.474 177.845 177.300 0.119 0.000 1.215 296 P CA 0.781 63.850 63.100 -0.051 0.000 0.780 296 P CB 0.529 32.209 31.700 -0.035 0.000 0.898 297 G N -0.696 108.309 108.800 0.342 0.000 3.085 297 G HA2 0.672 4.632 3.960 -0.000 0.000 0.264 297 G HA3 0.672 4.632 3.960 -0.000 0.000 0.264 297 G C -0.334 174.609 174.900 0.072 0.000 1.206 297 G CA -0.403 44.781 45.100 0.140 0.000 0.809 297 G HN 0.793 nan 8.290 nan 0.000 0.592 298 G N -1.126 107.742 108.800 0.113 0.000 2.829 298 G HA2 -0.104 3.855 3.960 -0.000 0.000 0.628 298 G HA3 -0.104 3.855 3.960 -0.000 0.000 0.628 298 G C 0.829 175.768 174.900 0.065 0.000 1.412 298 G CA 0.735 45.945 45.100 0.184 0.000 0.864 298 G HN 0.957 nan 8.290 nan 0.000 0.544 299 R N -0.327 120.176 120.500 0.004 0.000 2.073 299 R HA -0.041 4.299 4.340 -0.000 0.000 0.234 299 R C 2.722 179.012 176.300 -0.017 0.000 1.134 299 R CA 2.231 58.323 56.100 -0.013 0.000 0.952 299 R CB -0.342 29.941 30.300 -0.028 0.000 0.850 299 R HN 0.635 nan 8.270 nan 0.000 0.433 300 L N 1.088 122.275 121.223 -0.059 0.000 2.046 300 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 300 L C 2.492 179.360 176.870 -0.003 0.000 1.077 300 L CA 1.829 56.645 54.840 -0.040 0.000 0.747 300 L CB -0.624 41.393 42.059 -0.071 0.000 0.896 300 L HN 0.106 nan 8.230 nan 0.000 0.432 301 R N -0.852 119.657 120.500 0.015 0.000 2.091 301 R HA -0.166 4.174 4.340 -0.000 0.000 0.238 301 R C 2.073 178.379 176.300 0.010 0.000 1.136 301 R CA 1.935 58.052 56.100 0.028 0.000 0.959 301 R CB -0.395 29.940 30.300 0.059 0.000 0.856 301 R HN 0.286 nan 8.270 nan 0.000 0.437 302 M N 0.424 120.035 119.600 0.018 0.000 2.117 302 M HA -0.110 4.370 4.480 -0.000 0.000 0.262 302 M C 1.919 178.227 176.300 0.013 0.000 1.065 302 M CA 1.704 57.014 55.300 0.017 0.000 1.114 302 M CB -0.897 31.722 32.600 0.032 0.000 1.361 302 M HN 0.260 nan 8.290 nan 0.000 0.408 303 E N -0.180 120.030 120.200 0.017 0.000 2.110 303 E HA -0.172 4.177 4.350 -0.000 0.000 0.193 303 E C 2.194 178.801 176.600 0.011 0.000 0.988 303 E CA 0.978 57.389 56.400 0.018 0.000 0.804 303 E CB -0.092 29.620 29.700 0.019 0.000 0.745 303 E HN 0.490 nan 8.360 nan 0.000 0.458 304 R N 0.362 120.864 120.500 0.003 0.000 2.092 304 R HA -0.073 4.266 4.340 -0.000 0.000 0.231 304 R C 2.403 178.686 176.300 -0.028 0.000 1.119 304 R CA 0.926 57.025 56.100 -0.001 0.000 0.970 304 R CB -0.197 30.100 30.300 -0.005 0.000 0.864 304 R HN 0.172 nan 8.270 nan 0.000 0.440 305 L N 0.155 121.343 121.223 -0.059 0.000 2.109 305 L HA -0.091 4.249 4.340 -0.000 0.000 0.207 305 L C 2.277 179.114 176.870 -0.055 0.000 1.086 305 L CA 0.902 55.671 54.840 -0.118 0.000 0.760 305 L CB -0.319 41.654 42.059 -0.142 0.000 0.910 305 L HN 0.157 nan 8.230 nan 0.000 0.437 306 I N 0.185 120.750 120.570 -0.008 0.000 2.208 306 I HA -0.323 3.846 4.170 -0.000 0.000 0.245 306 I C 2.044 178.200 176.117 0.064 0.000 1.097 306 I CA 1.300 62.615 61.300 0.026 0.000 1.363 306 I CB -0.333 37.680 38.000 0.022 0.000 1.051 306 I HN 0.262 nan 8.210 nan 0.000 0.413 307 D N 0.695 121.141 120.400 0.077 0.000 2.117 307 D HA -0.133 4.507 4.640 -0.000 0.000 0.197 307 D C 2.320 178.774 176.300 0.257 0.000 0.987 307 D CA 1.166 55.295 54.000 0.215 0.000 0.829 307 D CB -0.271 40.673 40.800 0.241 0.000 0.961 307 D HN 0.278 nan 8.370 nan 0.000 0.460 308 L N 0.040 121.323 121.223 0.101 0.000 2.079 308 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 308 L C 2.388 179.290 176.870 0.053 0.000 1.081 308 L CA 0.621 55.486 54.840 0.042 0.000 0.752 308 L CB -0.306 41.672 42.059 -0.135 0.000 0.896 308 L HN -0.015 nan 8.230 nan 0.000 0.433 309 V N -0.923 119.018 119.914 0.044 0.000 2.346 309 V HA -0.253 3.867 4.120 -0.000 0.000 0.244 309 V C 2.169 178.295 176.094 0.054 0.000 1.037 309 V CA 1.528 63.854 62.300 0.043 0.000 1.029 309 V CB -0.512 31.333 31.823 0.036 0.000 0.663 309 V HN 0.291 nan 8.190 nan 0.000 0.454 310 F N 0.287 120.175 119.950 -0.104 0.000 2.134 310 F HA -0.206 4.320 4.527 -0.000 0.000 0.299 310 F C 1.900 177.508 175.800 -0.321 0.000 1.097 310 F CA 1.688 59.537 58.000 -0.251 0.000 1.264 310 F CB -0.156 38.609 39.000 -0.392 0.000 1.001 310 F HN 0.211 nan 8.300 nan 0.000 0.479 311 Y N 0.906 121.314 120.300 0.181 0.000 2.462 311 Y HA 0.198 4.747 4.550 -0.000 0.000 0.293 311 Y C 0.675 176.595 175.900 0.033 0.000 1.195 311 Y CA -0.288 57.867 58.100 0.091 0.000 1.276 311 Y CB -0.812 37.740 38.460 0.152 0.000 1.082 311 Y HN 0.015 nan 8.280 nan 0.000 0.514 312 K N -0.567 119.886 120.400 0.088 0.000 3.129 312 K HA -0.246 4.074 4.320 -0.000 0.000 0.273 312 K C 0.862 177.529 176.600 0.112 0.000 1.123 312 K CA 0.180 56.504 56.287 0.063 0.000 0.800 312 K CB -0.720 31.796 32.500 0.027 0.000 1.238 312 K HN 0.262 nan 8.250 nan 0.000 0.492 313 R N -0.046 120.525 120.500 0.119 0.000 2.062 313 R HA 0.061 4.401 4.340 -0.000 0.000 0.226 313 R C 1.035 177.351 176.300 0.027 0.000 1.125 313 R CA 0.978 57.145 56.100 0.113 0.000 0.966 313 R CB 0.179 30.514 30.300 0.059 0.000 0.861 313 R HN 0.117 nan 8.270 nan 0.000 0.433 314 V N 1.731 121.644 119.914 -0.002 0.000 2.638 314 V HA 0.174 4.294 4.120 -0.000 0.000 0.306 314 V C -1.174 174.984 176.094 0.107 0.000 1.052 314 V CA -1.231 61.104 62.300 0.059 0.000 0.885 314 V CB 2.482 34.313 31.823 0.014 0.000 0.999 314 V HN 0.026 nan 8.190 nan 0.000 0.424 315 D N 6.114 126.635 120.400 0.202 0.000 2.460 315 D HA 0.422 5.062 4.640 -0.000 0.000 0.232 315 D C -1.633 174.819 176.300 0.255 0.000 1.079 315 D CA -2.040 52.060 54.000 0.167 0.000 0.864 315 D CB 2.172 43.045 40.800 0.121 0.000 1.048 315 D HN 0.274 nan 8.370 nan 0.000 0.523 316 P HA -0.029 nan 4.420 nan 0.000 0.249 316 P C 1.056 178.458 177.300 0.170 0.000 1.229 316 P CA 0.199 63.409 63.100 0.183 0.000 0.788 316 P CB 0.147 31.901 31.700 0.090 0.000 1.072 317 S N 0.406 116.184 115.700 0.130 0.000 2.419 317 S HA -0.135 4.335 4.470 -0.000 0.000 0.235 317 S C 1.812 176.471 174.600 0.097 0.000 1.019 317 S CA 0.774 59.027 58.200 0.088 0.000 0.982 317 S CB -0.763 62.468 63.200 0.052 0.000 0.789 317 S HN 0.008 nan 8.310 nan 0.000 0.490 318 K N 1.489 121.966 120.400 0.127 0.000 2.280 318 K HA 0.158 4.478 4.320 -0.000 0.000 0.202 318 K C 1.891 178.584 176.600 0.155 0.000 1.047 318 K CA 0.646 56.990 56.287 0.095 0.000 0.942 318 K CB -0.695 31.780 32.500 -0.041 0.000 0.739 318 K HN 0.503 nan 8.250 nan 0.000 0.457 319 L N 0.743 122.086 121.223 0.199 0.000 2.291 319 L HA -0.044 4.296 4.340 -0.000 0.000 0.214 319 L C 0.656 177.607 176.870 0.134 0.000 1.120 319 L CA 0.266 55.208 54.840 0.171 0.000 0.799 319 L CB -0.145 42.002 42.059 0.146 0.000 0.925 319 L HN -0.223 nan 8.230 nan 0.000 0.446 320 V N 0.726 120.704 119.914 0.106 0.000 2.339 320 V HA 0.039 4.159 4.120 -0.000 0.000 0.261 320 V C 1.298 177.430 176.094 0.064 0.000 1.058 320 V CA 0.403 62.748 62.300 0.075 0.000 0.897 320 V CB 0.695 32.542 31.823 0.040 0.000 1.052 320 V HN 0.365 nan 8.190 nan 0.000 0.480 321 T N 0.346 114.966 114.554 0.110 0.000 3.037 321 T HA 0.183 4.533 4.350 -0.000 0.000 0.251 321 T C 0.388 175.022 174.700 -0.110 0.000 1.079 321 T CA 0.324 62.464 62.100 0.067 0.000 1.067 321 T CB 0.003 68.998 68.868 0.211 0.000 0.948 321 T HN 0.614 nan 8.240 nan 0.000 0.496 322 H N -0.083 118.888 119.070 -0.164 0.000 2.877 322 H HA 0.688 5.244 4.556 -0.000 0.000 0.347 322 H C -1.417 173.599 175.328 -0.519 0.000 1.042 322 H CA -0.736 55.087 56.048 -0.375 0.000 1.276 322 H CB 2.064 31.616 29.762 -0.349 0.000 1.681 322 H HN 0.041 nan 8.280 nan 0.000 0.521 323 V N 4.317 123.904 119.914 -0.544 0.000 2.588 323 V HA 0.503 4.623 4.120 -0.000 0.000 0.304 323 V C -0.831 174.883 176.094 -0.634 0.000 1.042 323 V CA -0.711 61.316 62.300 -0.455 0.000 0.877 323 V CB 0.852 32.550 31.823 -0.207 0.000 0.996 323 V HN 0.501 nan 8.190 nan 0.000 0.425 324 F N 2.332 122.284 119.950 0.003 0.000 2.654 324 F HA 0.761 5.288 4.527 -0.001 0.000 0.334 324 F C 0.368 176.144 175.800 -0.041 0.000 1.078 324 F CA -1.164 56.826 58.000 -0.017 0.000 0.986 324 F CB 1.622 40.608 39.000 -0.023 0.000 1.362 324 F HN 0.216 nan 8.300 nan 0.000 0.498 325 R N -0.038 120.564 120.500 0.169 0.000 2.750 325 R HA 0.685 5.025 4.340 -0.000 0.000 0.281 325 R C -0.582 175.718 176.300 0.000 0.000 0.972 325 R CA -0.819 55.308 56.100 0.045 0.000 0.912 325 R CB 1.919 32.236 30.300 0.027 0.000 1.187 325 R HN 0.969 nan 8.270 nan 0.000 0.464 326 G N 1.009 109.763 108.800 -0.077 0.000 2.705 326 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.686 326 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.686 326 G C 0.066 174.887 174.900 -0.131 0.000 1.285 326 G CA -0.708 44.331 45.100 -0.102 0.000 0.800 326 G HN 0.557 nan 8.290 nan 0.000 0.611 327 F N 0.273 120.208 119.950 -0.025 0.000 2.202 327 F HA -0.062 4.465 4.527 -0.001 0.000 0.301 327 F C 2.486 178.279 175.800 -0.011 0.000 1.082 327 F CA 1.833 59.837 58.000 0.007 0.000 1.313 327 F CB 0.004 38.964 39.000 -0.067 0.000 1.024 327 F HN 0.485 nan 8.300 nan 0.000 0.495 328 D N -0.444 119.984 120.400 0.047 0.000 2.351 328 D HA -0.129 4.510 4.640 -0.000 0.000 0.216 328 D C 1.397 177.682 176.300 -0.026 0.000 0.968 328 D CA 0.830 54.811 54.000 -0.030 0.000 0.899 328 D CB -0.354 40.404 40.800 -0.070 0.000 0.907 328 D HN 0.284 nan 8.370 nan 0.000 0.514 329 N N -0.263 118.405 118.700 -0.053 0.000 2.205 329 N HA 0.151 4.891 4.740 -0.000 0.000 0.201 329 N C 1.674 177.071 175.510 -0.189 0.000 1.128 329 N CA -0.147 52.809 53.050 -0.156 0.000 0.867 329 N CB 0.823 39.215 38.487 -0.157 0.000 0.996 329 N HN 0.231 nan 8.380 nan 0.000 0.503 330 I N 1.197 121.664 120.570 -0.171 0.000 2.208 330 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 330 I C 2.432 178.194 176.117 -0.593 0.000 1.097 330 I CA 1.307 62.351 61.300 -0.427 0.000 1.363 330 I CB -0.000 37.700 38.000 -0.499 0.000 1.051 330 I HN 0.192 nan 8.210 nan 0.000 0.413 331 E N 1.371 121.203 120.200 -0.614 0.000 2.077 331 E HA -0.290 4.060 4.350 -0.000 0.000 0.193 331 E C 2.267 178.727 176.600 -0.233 0.000 0.989 331 E CA 1.287 57.270 56.400 -0.694 0.000 0.800 331 E CB 0.010 29.445 29.700 -0.441 0.000 0.746 331 E HN 0.295 nan 8.360 nan 0.000 0.452 332 K N 0.197 120.469 120.400 -0.214 0.000 2.032 332 K HA -0.180 4.140 4.320 -0.000 0.000 0.209 332 K C 2.058 178.558 176.600 -0.167 0.000 1.048 332 K CA 1.317 57.479 56.287 -0.210 0.000 0.927 332 K CB -0.226 32.048 32.500 -0.375 0.000 0.712 332 K HN 0.158 nan 8.250 nan 0.000 0.441 333 A N 0.816 123.540 122.820 -0.160 0.000 1.902 333 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 333 A C 2.015 179.612 177.584 0.021 0.000 1.181 333 A CA 1.378 53.411 52.037 -0.007 0.000 0.623 333 A CB -0.842 18.192 19.000 0.057 0.000 0.818 333 A HN 0.543 nan 8.150 nan 0.000 0.443 334 F N 0.160 120.022 119.950 -0.146 0.000 2.126 334 F HA -0.211 4.315 4.527 -0.001 0.000 0.299 334 F C 2.182 178.000 175.800 0.030 0.000 1.096 334 F CA 2.042 60.029 58.000 -0.021 0.000 1.255 334 F CB -0.111 38.885 39.000 -0.007 0.000 0.997 334 F HN 0.100 nan 8.300 nan 0.000 0.479 335 M N -0.396 119.270 119.600 0.110 0.000 2.296 335 M HA -0.115 4.364 4.480 -0.000 0.000 0.265 335 M C 2.046 178.289 176.300 -0.095 0.000 1.064 335 M CA 0.905 56.211 55.300 0.009 0.000 1.109 335 M CB -1.295 31.351 32.600 0.077 0.000 1.396 335 M HN 0.217 nan 8.290 nan 0.000 0.430 336 L N 0.173 121.343 121.223 -0.089 0.000 2.081 336 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 336 L C 2.321 179.108 176.870 -0.138 0.000 1.080 336 L CA 1.569 56.343 54.840 -0.111 0.000 0.754 336 L CB -1.038 40.949 42.059 -0.122 0.000 0.893 336 L HN 0.275 nan 8.230 nan 0.000 0.433 337 M N -1.349 118.145 119.600 -0.177 0.000 2.394 337 M HA -0.134 4.346 4.480 -0.000 0.000 0.264 337 M C 2.129 178.300 176.300 -0.216 0.000 1.073 337 M CA 1.140 56.326 55.300 -0.190 0.000 1.111 337 M CB -0.963 31.502 32.600 -0.224 0.000 1.401 337 M HN 0.258 nan 8.290 nan 0.000 0.448 338 K N 0.411 120.659 120.400 -0.254 0.000 2.076 338 K HA -0.118 4.201 4.320 -0.000 0.000 0.204 338 K C 1.078 177.570 176.600 -0.181 0.000 1.051 338 K CA 1.141 57.276 56.287 -0.253 0.000 0.949 338 K CB 0.283 32.584 32.500 -0.331 0.000 0.726 338 K HN 0.144 nan 8.250 nan 0.000 0.443 339 D N 0.949 121.263 120.400 -0.144 0.000 2.249 339 D HA -0.043 4.597 4.640 -0.000 0.000 0.205 339 D C -0.240 176.018 176.300 -0.069 0.000 0.962 339 D CA 0.427 54.368 54.000 -0.098 0.000 0.860 339 D CB 0.130 40.883 40.800 -0.079 0.000 0.955 339 D HN 0.010 nan 8.370 nan 0.000 0.505 340 K N 1.913 122.269 120.400 -0.073 0.000 5.095 340 K HA -0.147 4.173 4.320 -0.000 0.000 0.311 340 K C -2.378 174.214 176.600 -0.013 0.000 0.785 340 K CA 0.246 56.507 56.287 -0.044 0.000 0.935 340 K CB -0.901 31.579 32.500 -0.032 0.000 1.912 340 K HN 0.279 nan 8.250 nan 0.000 0.396 341 P HA -0.064 nan 4.420 nan 0.000 0.271 341 P C 0.717 178.049 177.300 0.053 0.000 1.233 341 P CA -0.122 62.993 63.100 0.027 0.000 0.789 341 P CB 0.518 32.245 31.700 0.044 0.000 0.951 342 K N 0.974 121.409 120.400 0.059 0.000 2.280 342 K HA -0.142 4.177 4.320 -0.000 0.000 0.202 342 K C 0.752 177.410 176.600 0.096 0.000 1.047 342 K CA 1.667 57.995 56.287 0.069 0.000 0.942 342 K CB -0.509 32.023 32.500 0.054 0.000 0.739 342 K HN 0.351 nan 8.250 nan 0.000 0.457 343 D N 0.816 121.278 120.400 0.103 0.000 2.349 343 D HA -0.021 4.619 4.640 -0.000 0.000 0.214 343 D C 0.299 176.726 176.300 0.212 0.000 1.063 343 D CA -0.324 53.732 54.000 0.094 0.000 0.847 343 D CB -0.067 40.735 40.800 0.002 0.000 0.933 343 D HN 0.193 nan 8.370 nan 0.000 0.513 344 L N 0.719 122.072 121.223 0.216 0.000 2.305 344 L HA 0.336 4.676 4.340 -0.000 0.000 0.281 344 L C 0.474 177.443 176.870 0.164 0.000 1.085 344 L CA -0.238 54.717 54.840 0.192 0.000 0.813 344 L CB 0.867 42.920 42.059 -0.010 0.000 1.157 344 L HN -0.122 nan 8.230 nan 0.000 0.436 345 I N 2.073 122.754 120.570 0.185 0.000 3.744 345 I HA 0.298 4.468 4.170 -0.000 0.000 0.240 345 I C -0.102 176.070 176.117 0.092 0.000 1.096 345 I CA -0.256 61.126 61.300 0.136 0.000 1.558 345 I CB 0.162 38.258 38.000 0.160 0.000 1.531 345 I HN 0.467 nan 8.210 nan 0.000 0.459 346 K N 1.859 122.322 120.400 0.104 0.000 2.482 346 K HA 0.449 4.769 4.320 -0.000 0.000 0.251 346 K C -2.857 173.785 176.600 0.071 0.000 0.936 346 K CA -2.180 54.149 56.287 0.071 0.000 0.791 346 K CB 2.168 34.712 32.500 0.073 0.000 1.213 346 K HN -0.199 nan 8.250 nan 0.000 0.428 347 P HA 0.357 nan 4.420 nan 0.000 0.287 347 P C -1.093 176.236 177.300 0.048 0.000 1.270 347 P CA -0.690 62.435 63.100 0.043 0.000 0.844 347 P CB 1.469 33.217 31.700 0.080 0.000 1.068 348 V N 2.301 122.222 119.914 0.011 0.000 2.656 348 V HA 0.365 4.485 4.120 -0.000 0.000 0.307 348 V C -0.185 175.925 176.094 0.027 0.000 1.051 348 V CA -0.787 61.526 62.300 0.022 0.000 0.893 348 V CB 2.455 34.280 31.823 0.004 0.000 0.999 348 V HN 0.229 nan 8.190 nan 0.000 0.426 349 V N 5.314 125.250 119.914 0.037 0.000 2.384 349 V HA 0.474 4.594 4.120 -0.000 0.000 0.287 349 V C -0.248 175.827 176.094 -0.032 0.000 1.020 349 V CA -0.574 61.741 62.300 0.025 0.000 0.850 349 V CB 1.656 33.465 31.823 -0.024 0.000 0.987 349 V HN 0.570 nan 8.190 nan 0.000 0.436 350 I N 6.102 126.653 120.570 -0.032 0.000 2.342 350 I HA 0.296 4.465 4.170 -0.000 0.000 0.291 350 I C 0.674 176.733 176.117 -0.098 0.000 1.010 350 I CA 0.196 61.467 61.300 -0.048 0.000 1.308 350 I CB 1.481 39.465 38.000 -0.026 0.000 1.400 350 I HN 0.595 nan 8.210 nan 0.000 0.488 351 L N 5.129 126.273 121.223 -0.133 0.000 2.701 351 L HA 0.492 4.832 4.340 -0.000 0.000 0.238 351 L C 0.646 177.464 176.870 -0.088 0.000 1.106 351 L CA 0.170 54.889 54.840 -0.203 0.000 0.898 351 L CB 0.235 42.065 42.059 -0.382 0.000 1.188 351 L HN 0.763 nan 8.230 nan 0.000 0.508 352 A N 0.000 122.794 122.820 -0.044 0.000 2.254 352 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 352 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 352 A CB 0.000 19.003 19.000 0.005 0.000 0.831 352 A HN 0.000 nan 8.150 nan 0.000 0.486