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 3q7o_1_A DATA FIRST_RESID 21 DATA SEQUENCE SLFNSEEDVV KMSPLPTVEN QFTPTTAWST SVGSGIGNFY SNLHPALADN DATA SEQUENCE VVYAADRAGL VKALNADDGK EIWSVSLAEK DGWFSKEPAL LSGGVTVSGG DATA SEQUENCE HVYIGSEKAQ VYALNTSDGT VAWQTKVAGE ALSRPVVSDG LVLIHTSNGQ DATA SEQUENCE LQALNEADGA VKWTVNLDMP SLSLRGESAP TTAFGAAVVG GDNGRVSAVL DATA SEQUENCE MEQGQMIWQQ RISQATXXXX XXXXSDVDTT PVVVNGVVFA LAYNGNLTAL DATA SEQUENCE DLRSGQIMWK RELGSVNDFI VDGNRIYLVD QNDRVMALTI DGGVTLWTQS DATA SEQUENCE DLLHRLLTSP VLYNGNLVVG DSEGYLHWIN VEDGRFVAQQ KVDSSGFQTE DATA SEQUENCE PVAADGKLLI QAKDGTVYSI TR 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 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.602 174.600 0.004 0.000 1.055 21 S CA 0.000 58.203 58.200 0.004 0.000 1.107 21 S CB 0.000 63.203 63.200 0.005 0.000 0.593 22 L N 1.223 122.448 121.223 0.003 0.000 2.079 22 L HA -0.040 4.328 4.340 0.045 0.000 0.210 22 L C 2.910 179.782 176.870 0.003 0.000 1.081 22 L CA 2.787 57.629 54.840 0.003 0.000 0.752 22 L CB -1.744 40.317 42.059 0.003 0.000 0.896 22 L HN 0.831 nan 8.230 nan 0.000 0.433 23 F N -0.111 119.841 119.950 0.003 0.000 2.128 23 F HA -0.185 4.369 4.527 0.045 0.000 0.295 23 F C 2.372 178.174 175.800 0.003 0.000 1.100 23 F CA 1.724 59.726 58.000 0.003 0.000 1.260 23 F CB -1.024 37.979 39.000 0.004 0.000 1.009 23 F HN 0.328 nan 8.300 nan 0.000 0.476 24 N N 0.523 119.225 118.700 0.003 0.000 2.205 24 N HA -0.181 4.586 4.740 0.045 0.000 0.186 24 N C 1.846 177.355 175.510 -0.001 0.000 1.015 24 N CA 1.660 54.711 53.050 0.001 0.000 0.862 24 N CB -0.416 38.072 38.487 0.002 0.000 0.986 24 N HN 0.428 nan 8.380 nan 0.000 0.429 25 S N 0.476 116.176 115.700 -0.000 0.000 2.406 25 S HA 0.018 4.515 4.470 0.045 0.000 0.228 25 S C 1.270 175.869 174.600 -0.002 0.000 1.020 25 S CA 0.611 58.810 58.200 -0.001 0.000 0.965 25 S CB 0.035 63.235 63.200 -0.000 0.000 0.798 25 S HN 0.379 nan 8.310 nan 0.000 0.488 26 E N 1.358 121.558 120.200 -0.000 0.000 2.478 26 E HA 0.088 4.466 4.350 0.045 0.000 0.194 26 E C -0.009 176.590 176.600 -0.001 0.000 1.045 26 E CA 0.261 56.660 56.400 -0.000 0.000 0.868 26 E CB -0.066 29.635 29.700 0.001 0.000 0.885 26 E HN 0.665 nan 8.360 nan 0.000 0.505 27 E N 1.042 121.241 120.200 -0.002 0.000 2.283 27 E HA 0.130 4.507 4.350 0.045 0.000 0.278 27 E C -0.545 176.051 176.600 -0.006 0.000 1.027 27 E CA -0.230 56.169 56.400 -0.002 0.000 0.843 27 E CB 0.663 30.362 29.700 -0.002 0.000 1.062 27 E HN -0.131 nan 8.360 nan 0.000 0.401 28 D N 1.803 122.200 120.400 -0.005 0.000 2.519 28 D HA 0.074 4.741 4.640 0.045 0.000 0.238 28 D C 0.216 176.510 176.300 -0.011 0.000 1.192 28 D CA 0.056 54.051 54.000 -0.008 0.000 0.835 28 D CB -0.411 40.386 40.800 -0.005 0.000 0.975 28 D HN 0.502 nan 8.370 nan 0.000 0.490 29 V N 0.753 120.658 119.914 -0.014 0.000 2.832 29 V HA 0.262 4.409 4.120 0.045 0.000 0.284 29 V C 0.404 176.479 176.094 -0.031 0.000 0.997 29 V CA 0.973 63.260 62.300 -0.022 0.000 1.196 29 V CB -1.067 30.736 31.823 -0.034 0.000 0.832 29 V HN 0.214 nan 8.190 nan 0.000 0.453 30 V N 2.088 121.989 119.914 -0.022 0.000 2.809 30 V HA 1.072 5.220 4.120 0.045 0.000 0.290 30 V C -0.164 175.925 176.094 -0.008 0.000 1.305 30 V CA -0.014 62.273 62.300 -0.022 0.000 0.939 30 V CB 0.885 32.698 31.823 -0.016 0.000 1.081 30 V HN 2.849 nan 8.190 nan 0.000 0.439 31 K N 3.180 123.577 120.400 -0.005 0.000 10.586 31 K HA 0.323 4.670 4.320 0.045 0.000 1.062 31 K C -0.230 176.382 176.600 0.020 0.000 2.484 31 K CA 0.983 57.275 56.287 0.007 0.000 1.195 31 K CB -1.631 30.872 32.500 0.006 0.000 1.418 31 K HN 2.147 nan 8.250 nan 0.000 0.435 32 M N 0.363 119.979 119.600 0.026 0.000 2.060 32 M HA 0.236 4.744 4.480 0.045 0.000 0.273 32 M C 1.303 177.617 176.300 0.022 0.000 1.139 32 M CA 0.623 55.946 55.300 0.038 0.000 1.091 32 M CB 0.836 33.473 32.600 0.062 0.000 1.860 32 M HN 1.393 nan 8.290 nan 0.000 0.638 33 S N -0.743 114.962 115.700 0.009 0.000 3.445 33 S HA -0.108 4.389 4.470 0.045 0.000 0.319 33 S C -2.016 172.572 174.600 -0.019 0.000 1.209 33 S CA 0.404 58.601 58.200 -0.005 0.000 0.934 33 S CB -2.600 60.599 63.200 -0.001 0.000 0.999 33 S HN 0.305 nan 8.310 nan 0.000 0.582 34 P HA 0.387 nan 4.420 nan 0.000 0.286 34 P C 0.351 177.595 177.300 -0.093 0.000 1.278 34 P CA -0.411 62.660 63.100 -0.047 0.000 0.785 34 P CB 0.158 31.834 31.700 -0.039 0.000 1.269 35 L N -2.830 118.299 121.223 -0.158 0.000 3.088 35 L HA -0.071 4.296 4.340 0.045 0.000 0.711 35 L C -2.297 174.479 176.870 -0.156 0.000 1.162 35 L CA -0.090 54.616 54.840 -0.223 0.000 1.304 35 L CB -2.051 39.868 42.059 -0.233 0.000 1.913 35 L HN 0.367 nan 8.230 nan 0.000 0.917 36 P HA 0.237 nan 4.420 nan 0.000 0.271 36 P C -0.223 177.005 177.300 -0.120 0.000 1.216 36 P CA -0.081 62.955 63.100 -0.107 0.000 0.776 36 P CB 0.585 32.217 31.700 -0.113 0.000 0.881 37 T N -0.090 114.426 114.554 -0.063 0.000 2.769 37 T HA 0.298 4.675 4.350 0.045 0.000 0.293 37 T C 0.200 174.875 174.700 -0.043 0.000 0.931 37 T CA -0.487 61.579 62.100 -0.056 0.000 1.139 37 T CB -0.357 68.491 68.868 -0.033 0.000 0.881 37 T HN 0.138 nan 8.240 nan 0.000 0.532 38 V N 3.304 123.178 119.914 -0.066 0.000 2.417 38 V HA 0.383 4.531 4.120 0.045 0.000 0.291 38 V C 0.282 176.342 176.094 -0.057 0.000 1.024 38 V CA -0.996 61.278 62.300 -0.043 0.000 0.861 38 V CB 1.378 33.161 31.823 -0.068 0.000 0.985 38 V HN 0.941 nan 8.190 nan 0.000 0.436 39 E N 4.089 124.262 120.200 -0.045 0.000 2.070 39 E HA 0.185 4.562 4.350 0.045 0.000 0.282 39 E C -0.059 176.480 176.600 -0.102 0.000 1.104 39 E CA -0.209 56.154 56.400 -0.062 0.000 0.876 39 E CB 0.129 29.803 29.700 -0.043 0.000 1.055 39 E HN 0.623 nan 8.360 nan 0.000 0.401 40 N N 3.452 122.064 118.700 -0.146 0.000 2.447 40 N HA -0.046 4.721 4.740 0.045 0.000 0.263 40 N C 0.323 175.691 175.510 -0.236 0.000 1.226 40 N CA 0.365 53.260 53.050 -0.258 0.000 0.906 40 N CB 0.723 39.031 38.487 -0.298 0.000 1.060 40 N HN 0.574 nan 8.380 nan 0.000 0.468 41 Q N 0.905 120.523 119.800 -0.304 0.000 2.402 41 Q HA 0.138 4.506 4.340 0.045 0.000 0.206 41 Q C -0.357 175.609 176.000 -0.055 0.000 0.919 41 Q CA 0.577 56.294 55.803 -0.143 0.000 0.923 41 Q CB 0.179 28.881 28.738 -0.060 0.000 1.048 41 Q HN 0.695 nan 8.270 nan 0.000 0.515 42 F N -3.244 116.617 119.950 -0.148 0.000 2.715 42 F HA 0.563 5.117 4.527 0.044 0.000 0.318 42 F C -0.882 174.796 175.800 -0.202 0.000 1.141 42 F CA -1.374 56.524 58.000 -0.169 0.000 0.950 42 F CB 1.067 39.946 39.000 -0.203 0.000 1.374 42 F HN -0.477 nan 8.300 nan 0.000 0.477 43 T N 3.183 117.807 114.554 0.116 0.000 2.853 43 T HA 0.414 4.791 4.350 0.045 0.000 0.317 43 T C -2.727 172.017 174.700 0.073 0.000 1.059 43 T CA -1.129 60.968 62.100 -0.005 0.000 0.954 43 T CB 0.612 69.475 68.868 -0.009 0.000 0.994 43 T HN 0.378 nan 8.240 nan 0.000 0.479 44 P HA 0.318 nan 4.420 nan 0.000 0.280 44 P C -0.289 177.025 177.300 0.023 0.000 1.244 44 P CA -0.251 62.843 63.100 -0.010 0.000 0.784 44 P CB 0.868 32.465 31.700 -0.173 0.000 0.913 45 T N -1.421 113.164 114.554 0.052 0.000 2.887 45 T HA 0.457 4.834 4.350 0.045 0.000 0.292 45 T C -0.414 174.318 174.700 0.053 0.000 1.087 45 T CA -0.664 61.463 62.100 0.044 0.000 1.009 45 T CB 0.822 69.710 68.868 0.033 0.000 1.203 45 T HN 0.163 nan 8.240 nan 0.000 0.518 46 T N 1.942 116.527 114.554 0.051 0.000 2.738 46 T HA 0.549 4.926 4.350 0.045 0.000 0.298 46 T C 1.513 176.234 174.700 0.034 0.000 0.962 46 T CA -0.124 62.006 62.100 0.050 0.000 0.972 46 T CB 0.766 69.709 68.868 0.125 0.000 0.928 46 T HN 0.853 nan 8.240 nan 0.000 0.474 47 A N 4.876 127.675 122.820 -0.035 0.000 1.898 47 A HA 0.150 4.498 4.320 0.045 0.000 0.216 47 A C 0.700 178.385 177.584 0.169 0.000 1.181 47 A CA 0.624 52.679 52.037 0.031 0.000 0.620 47 A CB -0.030 18.961 19.000 -0.015 0.000 0.819 47 A HN 0.906 nan 8.150 nan 0.000 0.442 48 W N -2.903 118.418 121.300 0.035 0.000 3.057 48 W HA 0.547 5.235 4.660 0.048 0.000 0.328 48 W C -1.114 175.383 176.519 -0.036 0.000 1.232 48 W CA -0.221 57.121 57.345 -0.005 0.000 1.187 48 W CB 0.243 29.681 29.460 -0.037 0.000 1.417 48 W HN 0.478 nan 8.180 nan 0.000 0.569 49 S N 0.547 116.405 115.700 0.263 0.000 2.546 49 S HA 0.846 5.344 4.470 0.045 0.000 0.274 49 S C -1.309 173.345 174.600 0.089 0.000 1.121 49 S CA -0.480 57.689 58.200 -0.052 0.000 0.887 49 S CB 2.570 65.434 63.200 -0.560 0.000 1.094 49 S HN 0.515 nan 8.310 nan 0.000 0.474 50 T N 2.140 116.711 114.554 0.030 0.000 2.952 50 T HA 0.606 4.983 4.350 0.045 0.000 0.305 50 T C -0.231 174.429 174.700 -0.067 0.000 1.064 50 T CA -0.709 61.388 62.100 -0.004 0.000 1.008 50 T CB 1.654 70.525 68.868 0.005 0.000 1.078 50 T HN 0.997 nan 8.240 nan 0.000 0.459 51 S N 1.294 116.953 115.700 -0.068 0.000 2.585 51 S HA 0.517 5.014 4.470 0.045 0.000 0.273 51 S C -0.022 174.553 174.600 -0.043 0.000 1.339 51 S CA -0.633 57.532 58.200 -0.059 0.000 1.028 51 S CB 0.654 63.827 63.200 -0.045 0.000 0.906 51 S HN 0.495 nan 8.310 nan 0.000 0.528 52 V N 2.665 122.561 119.914 -0.031 0.000 2.383 52 V HA 0.590 4.738 4.120 0.045 0.000 0.261 52 V C 1.164 177.248 176.094 -0.016 0.000 0.987 52 V CA 0.065 62.351 62.300 -0.024 0.000 0.853 52 V CB -0.491 31.322 31.823 -0.017 0.000 1.095 52 V HN 1.461 nan 8.190 nan 0.000 0.461 53 G N 4.003 112.793 108.800 -0.017 0.000 2.622 53 G HA2 -0.337 3.651 3.960 0.045 0.000 0.307 53 G HA3 -0.337 3.651 3.960 0.045 0.000 0.307 53 G C 0.977 175.874 174.900 -0.005 0.000 1.226 53 G CA 0.928 46.021 45.100 -0.011 0.000 0.997 53 G HN 1.452 nan 8.290 nan 0.000 0.551 54 S N 0.736 116.438 115.700 0.003 0.000 2.578 54 S HA 0.516 5.013 4.470 0.045 0.000 0.231 54 S C 1.949 176.562 174.600 0.023 0.000 0.994 54 S CA 0.923 59.131 58.200 0.014 0.000 0.956 54 S CB 0.338 63.552 63.200 0.023 0.000 0.870 54 S HN 2.785 nan 8.310 nan 0.000 0.494 55 G N 3.578 112.387 108.800 0.016 0.000 2.583 55 G HA2 -0.350 3.638 3.960 0.045 0.000 0.292 55 G HA3 -0.350 3.638 3.960 0.045 0.000 0.292 55 G C 0.569 175.492 174.900 0.040 0.000 1.203 55 G CA 0.467 45.581 45.100 0.023 0.000 0.987 55 G HN 1.215 nan 8.290 nan 0.000 0.554 56 I N -0.640 119.967 120.570 0.061 0.000 4.082 56 I HA 0.540 4.738 4.170 0.045 0.000 0.337 56 I C 1.645 177.882 176.117 0.200 0.000 1.352 56 I CA 0.872 62.238 61.300 0.110 0.000 1.097 56 I CB -0.041 38.008 38.000 0.081 0.000 1.048 56 I HN 2.051 nan 8.210 nan 0.000 0.393 57 G N 3.273 112.149 108.800 0.127 0.000 2.651 57 G HA2 -0.397 3.590 3.960 0.045 0.000 0.315 57 G HA3 -0.397 3.590 3.960 0.045 0.000 0.315 57 G C 0.471 175.401 174.900 0.049 0.000 1.258 57 G CA 0.896 46.055 45.100 0.098 0.000 1.002 57 G HN 0.474 nan 8.290 nan 0.000 0.551 58 N N 0.697 119.363 118.700 -0.057 0.000 2.270 58 N HA 0.266 5.033 4.740 0.045 0.000 0.198 58 N C 0.155 175.550 175.510 -0.191 0.000 1.117 58 N CA 0.081 53.045 53.050 -0.144 0.000 0.845 58 N CB -0.026 38.333 38.487 -0.214 0.000 0.980 58 N HN 0.320 nan 8.380 nan 0.000 0.486 59 F N 0.339 120.321 119.950 0.053 0.000 2.389 59 F HA 0.155 4.710 4.527 0.045 0.000 0.337 59 F C 0.790 176.653 175.800 0.106 0.000 1.112 59 F CA -0.908 57.138 58.000 0.078 0.000 1.192 59 F CB 0.372 39.404 39.000 0.054 0.000 1.185 59 F HN 0.015 nan 8.300 nan 0.000 0.552 60 Y N 2.213 122.641 120.300 0.214 0.000 2.359 60 Y HA 0.403 4.980 4.550 0.044 0.000 0.330 60 Y C 0.039 176.026 175.900 0.144 0.000 1.143 60 Y CA 0.072 58.259 58.100 0.145 0.000 1.318 60 Y CB 0.782 39.309 38.460 0.112 0.000 1.234 60 Y HN 0.553 nan 8.280 nan 0.000 0.522 61 S N 3.495 118.792 115.700 -0.671 0.000 2.550 61 S HA 0.377 4.874 4.470 0.045 0.000 0.270 61 S C -0.769 173.529 174.600 -0.503 0.000 1.145 61 S CA -0.816 57.134 58.200 -0.417 0.000 0.852 61 S CB 1.082 64.202 63.200 -0.135 0.000 1.119 61 S HN 0.851 nan 8.310 nan 0.000 0.465 62 N N 1.139 119.701 118.700 -0.231 0.000 2.187 62 N HA 0.236 5.004 4.740 0.045 0.000 0.212 62 N C -0.673 174.859 175.510 0.038 0.000 1.152 62 N CA -0.311 52.701 53.050 -0.062 0.000 0.872 62 N CB 0.354 38.860 38.487 0.032 0.000 1.025 62 N HN 0.328 nan 8.380 nan 0.000 0.514 63 L N 2.498 123.695 121.223 -0.043 0.000 2.477 63 L HA 0.087 4.454 4.340 0.045 0.000 0.272 63 L C -0.140 176.717 176.870 -0.021 0.000 1.157 63 L CA 0.464 55.249 54.840 -0.092 0.000 0.889 63 L CB -0.593 41.424 42.059 -0.069 0.000 1.158 63 L HN 0.321 nan 8.230 nan 0.000 0.473 64 H N 2.866 121.943 119.070 0.011 0.000 2.985 64 H HA 0.755 5.339 4.556 0.047 0.000 0.360 64 H C -2.875 172.471 175.328 0.031 0.000 1.221 64 H CA -2.570 53.489 56.048 0.019 0.000 1.121 64 H CB 0.677 30.445 29.762 0.010 0.000 1.854 64 H HN 0.287 nan 8.280 nan 0.000 0.551 65 P HA 0.420 nan 4.420 nan 0.000 0.272 65 P C -0.891 176.536 177.300 0.212 0.000 1.240 65 P CA -0.268 62.915 63.100 0.138 0.000 0.791 65 P CB 0.806 32.570 31.700 0.107 0.000 0.978 66 A N 1.345 124.271 122.820 0.176 0.000 2.454 66 A HA 0.772 5.119 4.320 0.045 0.000 0.302 66 A C -1.631 176.074 177.584 0.202 0.000 1.079 66 A CA -0.640 51.516 52.037 0.198 0.000 0.731 66 A CB 0.971 20.084 19.000 0.188 0.000 1.299 66 A HN 0.537 nan 8.150 nan 0.000 0.413 67 L N 1.090 122.415 121.223 0.170 0.000 2.385 67 L HA 0.893 5.260 4.340 0.045 0.000 0.273 67 L C -0.396 176.572 176.870 0.163 0.000 0.990 67 L CA 0.067 54.992 54.840 0.143 0.000 0.821 67 L CB 1.827 43.938 42.059 0.087 0.000 1.279 67 L HN 1.301 nan 8.230 nan 0.000 0.412 68 A N 2.901 125.838 122.820 0.195 0.000 2.517 68 A HA 0.603 4.950 4.320 0.045 0.000 0.297 68 A C -0.694 176.973 177.584 0.138 0.000 1.050 68 A CA -0.398 51.741 52.037 0.170 0.000 0.694 68 A CB 0.946 20.063 19.000 0.195 0.000 1.277 68 A HN 0.807 nan 8.150 nan 0.000 0.400 69 D N 1.139 121.593 120.400 0.090 0.000 2.686 69 D HA -0.201 4.466 4.640 0.045 0.000 0.235 69 D C 0.467 176.788 176.300 0.034 0.000 1.160 69 D CA 2.134 56.172 54.000 0.063 0.000 0.645 69 D CB -1.013 39.831 40.800 0.073 0.000 1.039 69 D HN 0.935 nan 8.370 nan 0.000 0.423 70 N N -2.094 116.621 118.700 0.024 0.000 2.782 70 N HA -0.206 4.562 4.740 0.045 0.000 0.251 70 N C -1.179 174.286 175.510 -0.075 0.000 1.101 70 N CA 1.219 54.265 53.050 -0.006 0.000 0.764 70 N CB -0.495 37.987 38.487 -0.008 0.000 1.122 70 N HN 0.286 nan 8.380 nan 0.000 0.561 71 V N 0.347 120.193 119.914 -0.114 0.000 2.487 71 V HA 0.530 4.677 4.120 0.045 0.000 0.298 71 V C 0.281 176.110 176.094 -0.443 0.000 1.028 71 V CA -0.911 61.178 62.300 -0.352 0.000 0.860 71 V CB 2.060 33.587 31.823 -0.492 0.000 0.991 71 V HN -0.041 nan 8.190 nan 0.000 0.427 72 V N 5.357 125.013 119.914 -0.431 0.000 2.407 72 V HA 0.429 4.576 4.120 0.045 0.000 0.278 72 V C -0.859 174.927 176.094 -0.515 0.000 1.037 72 V CA -0.532 61.609 62.300 -0.265 0.000 0.900 72 V CB 0.959 32.791 31.823 0.015 0.000 0.983 72 V HN 0.734 nan 8.190 nan 0.000 0.459 73 Y N 2.969 123.216 120.300 -0.089 0.000 2.352 73 Y HA 0.780 5.357 4.550 0.045 0.000 0.339 73 Y C 0.366 176.214 175.900 -0.086 0.000 0.992 73 Y CA -0.452 57.557 58.100 -0.152 0.000 1.100 73 Y CB 1.937 40.327 38.460 -0.116 0.000 1.192 73 Y HN 0.753 nan 8.280 nan 0.000 0.458 74 A N 1.621 124.453 122.820 0.020 0.000 2.587 74 A HA 0.989 5.336 4.320 0.045 0.000 0.293 74 A C -1.480 176.101 177.584 -0.006 0.000 1.087 74 A CA -0.363 51.682 52.037 0.013 0.000 0.692 74 A CB 1.413 20.420 19.000 0.012 0.000 1.291 74 A HN 0.943 nan 8.150 nan 0.000 0.407 75 A N 0.529 123.342 122.820 -0.011 0.000 2.569 75 A HA 0.862 5.209 4.320 0.045 0.000 0.290 75 A C -1.375 176.195 177.584 -0.023 0.000 1.136 75 A CA -0.036 51.987 52.037 -0.023 0.000 0.710 75 A CB 1.373 20.348 19.000 -0.040 0.000 1.303 75 A HN 1.256 nan 8.150 nan 0.000 0.413 76 D N -0.951 119.431 120.400 -0.030 0.000 2.467 76 D HA 0.431 5.098 4.640 0.045 0.000 0.245 76 D C 0.781 177.056 176.300 -0.042 0.000 1.038 76 D CA -0.759 53.227 54.000 -0.025 0.000 1.038 76 D CB 0.991 41.782 40.800 -0.015 0.000 1.278 76 D HN 0.467 nan 8.370 nan 0.000 0.564 77 R N -0.129 120.349 120.500 -0.036 0.000 2.081 77 R HA -0.073 4.294 4.340 0.045 0.000 0.235 77 R C 1.931 178.183 176.300 -0.079 0.000 1.131 77 R CA 1.554 57.616 56.100 -0.063 0.000 0.960 77 R CB -0.597 29.659 30.300 -0.073 0.000 0.856 77 R HN 0.563 nan 8.270 nan 0.000 0.436 78 A N -0.736 122.047 122.820 -0.062 0.000 2.024 78 A HA -0.010 4.337 4.320 0.045 0.000 0.220 78 A C 1.614 179.155 177.584 -0.072 0.000 1.164 78 A CA 1.722 53.722 52.037 -0.062 0.000 0.643 78 A CB -0.356 18.620 19.000 -0.039 0.000 0.806 78 A HN 0.634 nan 8.150 nan 0.000 0.451 79 G N -2.931 105.819 108.800 -0.084 0.000 2.370 79 G HA2 0.011 3.998 3.960 0.045 0.000 0.174 79 G HA3 0.011 3.998 3.960 0.045 0.000 0.174 79 G C -0.048 174.786 174.900 -0.109 0.000 1.002 79 G CA -0.037 44.988 45.100 -0.125 0.000 0.730 79 G HN 0.748 nan 8.290 nan 0.000 0.497 80 L N 2.199 123.384 121.223 -0.064 0.000 2.410 80 L HA 0.669 5.036 4.340 0.045 0.000 0.273 80 L C 0.005 176.864 176.870 -0.019 0.000 1.152 80 L CA -0.208 54.612 54.840 -0.033 0.000 0.855 80 L CB 1.390 43.437 42.059 -0.020 0.000 1.129 80 L HN 0.098 nan 8.230 nan 0.000 0.463 81 V N 5.346 125.280 119.914 0.034 0.000 2.638 81 V HA 0.535 4.682 4.120 0.045 0.000 0.306 81 V C -0.304 175.867 176.094 0.129 0.000 1.052 81 V CA -0.932 61.420 62.300 0.087 0.000 0.885 81 V CB 1.762 33.673 31.823 0.148 0.000 0.999 81 V HN 0.711 nan 8.190 nan 0.000 0.424 82 K N 2.459 122.830 120.400 -0.049 0.000 2.316 82 K HA 0.861 5.208 4.320 0.045 0.000 0.251 82 K C -0.708 175.535 176.600 -0.595 0.000 0.934 82 K CA -0.646 55.495 56.287 -0.243 0.000 0.802 82 K CB 2.652 35.051 32.500 -0.169 0.000 1.171 82 K HN 0.812 nan 8.250 nan 0.000 0.426 83 A N 4.003 126.189 122.820 -1.055 0.000 2.287 83 A HA 0.606 4.953 4.320 0.045 0.000 0.317 83 A C -0.834 176.297 177.584 -0.755 0.000 1.220 83 A CA -0.693 50.630 52.037 -1.190 0.000 0.835 83 A CB 0.182 18.023 19.000 -1.932 0.000 1.180 83 A HN 0.614 nan 8.150 nan 0.000 0.500 84 L N 2.351 123.194 121.223 -0.633 0.000 2.362 84 L HA 0.435 4.803 4.340 0.045 0.000 0.271 84 L C 0.288 176.868 176.870 -0.483 0.000 1.002 84 L CA -1.047 53.494 54.840 -0.499 0.000 0.818 84 L CB 1.701 43.495 42.059 -0.442 0.000 1.298 84 L HN 0.741 nan 8.230 nan 0.000 0.420 85 N N 1.478 119.907 118.700 -0.452 0.000 2.452 85 N HA 0.053 4.820 4.740 0.045 0.000 0.266 85 N C 0.714 175.984 175.510 -0.401 0.000 1.209 85 N CA 0.317 53.146 53.050 -0.368 0.000 0.929 85 N CB 1.900 40.199 38.487 -0.314 0.000 1.063 85 N HN 0.841 nan 8.380 nan 0.000 0.472 86 A N 3.643 126.350 122.820 -0.189 0.000 2.125 86 A HA -0.121 4.226 4.320 0.045 0.000 0.219 86 A C 1.358 179.035 177.584 0.155 0.000 1.156 86 A CA 1.130 53.190 52.037 0.039 0.000 0.671 86 A CB 0.058 19.098 19.000 0.068 0.000 0.794 86 A HN 0.717 nan 8.150 nan 0.000 0.459 87 D N -0.520 119.858 120.400 -0.036 0.000 2.327 87 D HA -0.020 4.647 4.640 0.045 0.000 0.205 87 D C 0.580 176.838 176.300 -0.070 0.000 0.989 87 D CA 1.351 55.374 54.000 0.039 0.000 0.873 87 D CB 0.137 40.932 40.800 -0.007 0.000 0.955 87 D HN 0.717 nan 8.370 nan 0.000 0.515 88 D N -2.489 117.618 120.400 -0.488 0.000 2.460 88 D HA 0.140 4.807 4.640 0.045 0.000 0.263 88 D C 1.473 177.106 176.300 -1.111 0.000 1.209 88 D CA 0.608 54.267 54.000 -0.568 0.000 0.818 88 D CB 0.033 40.667 40.800 -0.277 0.000 1.239 88 D HN 0.073 nan 8.370 nan 0.000 0.530 89 G N 0.444 108.148 108.800 -1.827 0.000 2.179 89 G HA2 -0.334 3.654 3.960 0.045 0.000 0.260 89 G HA3 -0.334 3.654 3.960 0.045 0.000 0.260 89 G C 0.221 174.627 174.900 -0.823 0.000 0.977 89 G CA 0.305 44.242 45.100 -1.938 0.000 0.641 89 G HN 0.418 nan 8.290 nan 0.000 0.533 90 K N 1.188 121.238 120.400 -0.584 0.000 2.382 90 K HA 0.397 4.744 4.320 0.045 0.000 0.275 90 K C 0.673 177.075 176.600 -0.330 0.000 1.009 90 K CA -0.079 55.996 56.287 -0.354 0.000 0.970 90 K CB 0.559 32.903 32.500 -0.259 0.000 0.934 90 K HN 0.429 nan 8.250 nan 0.000 0.479 91 E N 3.039 123.093 120.200 -0.244 0.000 2.299 91 E HA -0.019 4.358 4.350 0.045 0.000 0.272 91 E C 0.333 176.819 176.600 -0.190 0.000 1.043 91 E CA 0.052 56.318 56.400 -0.223 0.000 0.895 91 E CB 0.393 30.005 29.700 -0.146 0.000 1.011 91 E HN 0.511 nan 8.360 nan 0.000 0.432 92 I N 5.302 125.722 120.570 -0.250 0.000 2.429 92 I HA 0.085 4.282 4.170 0.045 0.000 0.247 92 I C 0.722 176.838 176.117 -0.002 0.000 1.099 92 I CA 0.348 61.550 61.300 -0.162 0.000 1.422 92 I CB 0.026 37.879 38.000 -0.245 0.000 1.112 92 I HN 0.557 nan 8.210 nan 0.000 0.430 93 W N 0.473 121.735 121.300 -0.063 0.000 3.018 93 W HA 0.635 5.323 4.660 0.046 0.000 0.352 93 W C -1.280 175.214 176.519 -0.043 0.000 1.230 93 W CA -1.086 56.233 57.345 -0.043 0.000 1.162 93 W CB 0.842 30.288 29.460 -0.023 0.000 1.483 93 W HN -0.116 nan 8.180 nan 0.000 0.584 94 S N 0.765 116.739 115.700 0.456 0.000 2.562 94 S HA 0.600 5.097 4.470 0.045 0.000 0.274 94 S C -1.826 172.927 174.600 0.254 0.000 1.160 94 S CA -0.651 57.744 58.200 0.325 0.000 0.933 94 S CB 1.731 64.993 63.200 0.105 0.000 1.100 94 S HN 0.978 nan 8.310 nan 0.000 0.468 95 V N 1.319 121.371 119.914 0.229 0.000 3.130 95 V HA 0.924 5.071 4.120 0.045 0.000 0.310 95 V C -0.805 175.302 176.094 0.023 0.000 1.158 95 V CA -0.374 61.964 62.300 0.063 0.000 1.029 95 V CB 2.308 34.104 31.823 -0.044 0.000 1.057 95 V HN 1.236 nan 8.190 nan 0.000 0.436 96 S N 2.919 118.603 115.700 -0.027 0.000 2.473 96 S HA 0.558 5.055 4.470 0.045 0.000 0.307 96 S C 0.181 174.725 174.600 -0.092 0.000 1.094 96 S CA -0.711 57.458 58.200 -0.053 0.000 1.070 96 S CB 1.357 64.534 63.200 -0.038 0.000 1.019 96 S HN 0.685 nan 8.310 nan 0.000 0.480 97 L N 3.249 124.381 121.223 -0.153 0.000 2.607 97 L HA 0.364 4.731 4.340 0.045 0.000 0.228 97 L C 1.245 178.047 176.870 -0.114 0.000 1.123 97 L CA -0.242 54.469 54.840 -0.215 0.000 0.890 97 L CB -0.551 41.178 42.059 -0.549 0.000 1.103 97 L HN 0.717 nan 8.230 nan 0.000 0.468 98 A N 1.324 124.097 122.820 -0.078 0.000 2.511 98 A HA 0.459 4.806 4.320 0.045 0.000 0.242 98 A C 0.397 177.973 177.584 -0.014 0.000 1.069 98 A CA 0.514 52.528 52.037 -0.039 0.000 0.763 98 A CB -0.048 18.930 19.000 -0.037 0.000 1.001 98 A HN 0.385 nan 8.150 nan 0.000 0.498 99 E N 1.522 121.726 120.200 0.007 0.000 2.277 99 E HA 0.655 5.032 4.350 0.045 0.000 0.266 99 E C -0.673 175.939 176.600 0.021 0.000 0.901 99 E CA -0.873 55.539 56.400 0.019 0.000 0.782 99 E CB 1.212 30.937 29.700 0.041 0.000 1.228 99 E HN 0.753 nan 8.360 nan 0.000 0.424 100 K N 1.664 122.080 120.400 0.027 0.000 2.367 100 K HA 0.350 4.697 4.320 0.045 0.000 0.263 100 K C -1.304 175.339 176.600 0.072 0.000 1.000 100 K CA -0.584 55.726 56.287 0.039 0.000 0.891 100 K CB 0.789 33.300 32.500 0.019 0.000 1.117 100 K HN 0.475 nan 8.250 nan 0.000 0.443 101 D N 4.143 124.609 120.400 0.109 0.000 2.453 101 D HA 0.188 4.855 4.640 0.045 0.000 0.223 101 D C 1.035 177.502 176.300 0.279 0.000 1.183 101 D CA 0.760 54.847 54.000 0.146 0.000 0.933 101 D CB 0.790 41.636 40.800 0.077 0.000 1.038 101 D HN 0.859 nan 8.370 nan 0.000 0.513 102 G N 2.482 111.405 108.800 0.205 0.000 2.634 102 G HA2 -0.388 3.599 3.960 0.045 0.000 0.318 102 G HA3 -0.388 3.599 3.960 0.045 0.000 0.318 102 G C 1.123 176.165 174.900 0.236 0.000 1.207 102 G CA 0.522 45.760 45.100 0.230 0.000 0.987 102 G HN 0.567 nan 8.290 nan 0.000 0.547 103 W N 1.971 123.302 121.300 0.052 0.000 2.519 103 W HA 0.504 5.191 4.660 0.046 0.000 0.266 103 W C 0.931 177.335 176.519 -0.192 0.000 1.253 103 W CA 0.443 57.705 57.345 -0.139 0.000 1.274 103 W CB -0.134 29.140 29.460 -0.309 0.000 1.114 103 W HN 0.180 nan 8.180 nan 0.000 0.596 104 F N 1.533 121.483 119.950 0.001 0.000 2.382 104 F HA 0.191 4.746 4.527 0.046 0.000 0.331 104 F C 1.421 177.098 175.800 -0.204 0.000 1.121 104 F CA -0.515 57.389 58.000 -0.161 0.000 1.183 104 F CB 0.343 39.370 39.000 0.045 0.000 1.207 104 F HN -0.292 nan 8.300 nan 0.000 0.555 105 S N 1.773 117.436 115.700 -0.061 0.000 2.572 105 S HA 0.109 4.606 4.470 0.045 0.000 0.279 105 S C -0.138 174.458 174.600 -0.006 0.000 1.341 105 S CA -1.080 57.072 58.200 -0.081 0.000 1.043 105 S CB 0.648 63.788 63.200 -0.101 0.000 0.887 105 S HN 0.688 nan 8.310 nan 0.000 0.516 106 K N 1.253 121.640 120.400 -0.022 0.000 2.527 106 K HA -0.013 4.334 4.320 0.045 0.000 0.278 106 K C -0.455 176.142 176.600 -0.005 0.000 0.981 106 K CA 0.558 56.840 56.287 -0.008 0.000 1.009 106 K CB 0.219 32.709 32.500 -0.018 0.000 0.895 106 K HN 0.680 nan 8.250 nan 0.000 0.493 107 E N 4.344 124.544 120.200 -0.001 0.000 2.266 107 E HA 0.341 4.718 4.350 0.045 0.000 0.268 107 E C -2.458 174.133 176.600 -0.016 0.000 0.879 107 E CA -2.210 54.185 56.400 -0.008 0.000 0.762 107 E CB 1.796 31.493 29.700 -0.004 0.000 1.199 107 E HN 0.571 nan 8.360 nan 0.000 0.422 108 P HA 0.045 nan 4.420 nan 0.000 0.269 108 P C 0.041 177.319 177.300 -0.037 0.000 1.209 108 P CA 0.057 63.131 63.100 -0.045 0.000 0.776 108 P CB 0.822 32.482 31.700 -0.068 0.000 0.876 109 A N 3.253 126.047 122.820 -0.043 0.000 2.119 109 A HA 0.053 4.401 4.320 0.045 0.000 0.216 109 A C 1.244 178.825 177.584 -0.005 0.000 1.152 109 A CA 0.185 52.217 52.037 -0.007 0.000 0.708 109 A CB -0.979 17.978 19.000 -0.072 0.000 0.805 109 A HN 0.639 nan 8.150 nan 0.000 0.460 110 L N -0.868 120.321 121.223 -0.057 0.000 3.597 110 L HA -0.176 4.191 4.340 0.045 0.000 0.440 110 L C -0.535 176.312 176.870 -0.038 0.000 1.277 110 L CA -0.447 54.347 54.840 -0.077 0.000 0.852 110 L CB -1.997 40.014 42.059 -0.080 0.000 1.708 110 L HN 0.365 nan 8.230 nan 0.000 0.885 111 L N -0.039 121.157 121.223 -0.045 0.000 2.485 111 L HA 0.075 4.442 4.340 0.045 0.000 0.275 111 L C 1.454 178.305 176.870 -0.030 0.000 1.207 111 L CA 0.989 55.813 54.840 -0.027 0.000 0.855 111 L CB 0.960 42.977 42.059 -0.069 0.000 1.114 111 L HN 0.569 nan 8.230 nan 0.000 0.485 112 S N -0.256 115.438 115.700 -0.011 0.000 2.917 112 S HA 0.176 4.673 4.470 0.045 0.000 0.269 112 S C 0.534 175.124 174.600 -0.017 0.000 1.072 112 S CA 0.173 58.364 58.200 -0.016 0.000 0.967 112 S CB 0.445 63.649 63.200 0.007 0.000 0.906 112 S HN 0.646 nan 8.310 nan 0.000 0.463 113 G N 0.260 109.060 108.800 -0.001 0.000 2.417 113 G HA2 0.666 4.653 3.960 0.045 0.000 0.320 113 G HA3 0.666 4.653 3.960 0.045 0.000 0.320 113 G C 0.183 175.062 174.900 -0.036 0.000 1.204 113 G CA -0.186 44.914 45.100 0.001 0.000 0.923 113 G HN 1.207 nan 8.290 nan 0.000 0.466 114 G N -0.179 108.546 108.800 -0.124 0.000 2.280 114 G HA2 0.213 4.200 3.960 0.045 0.000 0.277 114 G HA3 0.213 4.200 3.960 0.045 0.000 0.277 114 G C -0.715 173.832 174.900 -0.589 0.000 1.288 114 G CA -0.257 44.712 45.100 -0.217 0.000 1.075 114 G HN 1.160 nan 8.290 nan 0.000 0.480 115 V N 0.546 120.208 119.914 -0.420 0.000 2.881 115 V HA 0.618 4.765 4.120 0.045 0.000 0.303 115 V C 0.747 176.810 176.094 -0.051 0.000 1.070 115 V CA 0.447 62.661 62.300 -0.142 0.000 1.074 115 V CB 1.390 33.185 31.823 -0.047 0.000 1.012 115 V HN 0.920 nan 8.190 nan 0.000 0.482 116 T N 3.174 117.747 114.554 0.032 0.000 2.861 116 T HA 0.620 4.997 4.350 0.045 0.000 0.287 116 T C -0.685 174.072 174.700 0.095 0.000 1.003 116 T CA -0.346 61.817 62.100 0.105 0.000 0.977 116 T CB 1.703 70.663 68.868 0.153 0.000 0.996 116 T HN 0.397 nan 8.240 nan 0.000 0.448 117 V N 2.201 122.161 119.914 0.077 0.000 2.555 117 V HA 0.876 5.023 4.120 0.045 0.000 0.302 117 V C -0.196 175.959 176.094 0.102 0.000 1.038 117 V CA -0.703 61.596 62.300 -0.002 0.000 0.887 117 V CB 1.867 33.629 31.823 -0.101 0.000 0.991 117 V HN 0.893 nan 8.190 nan 0.000 0.434 118 S N 2.599 118.374 115.700 0.125 0.000 2.605 118 S HA 0.566 5.063 4.470 0.045 0.000 0.279 118 S C 0.195 174.858 174.600 0.106 0.000 1.166 118 S CA 0.259 58.550 58.200 0.152 0.000 0.975 118 S CB 1.038 64.372 63.200 0.224 0.000 1.111 118 S HN 2.275 nan 8.310 nan 0.000 0.465 119 G N 2.931 111.756 108.800 0.042 0.000 2.369 119 G HA2 0.137 4.124 3.960 0.045 0.000 0.286 119 G HA3 0.137 4.124 3.960 0.045 0.000 0.286 119 G C 1.381 176.204 174.900 -0.129 0.000 0.938 119 G CA 1.111 46.202 45.100 -0.014 0.000 1.271 119 G HN 2.339 nan 8.290 nan 0.000 0.488 120 G N -0.801 107.923 108.800 -0.128 0.000 2.179 120 G HA2 -0.213 3.775 3.960 0.045 0.000 0.260 120 G HA3 -0.213 3.775 3.960 0.045 0.000 0.260 120 G C 0.157 174.888 174.900 -0.282 0.000 0.977 120 G CA 0.881 45.858 45.100 -0.204 0.000 0.641 120 G HN 1.434 nan 8.290 nan 0.000 0.533 121 H N -1.050 117.885 119.070 -0.225 0.000 2.637 121 H HA 0.623 5.206 4.556 0.045 0.000 0.363 121 H C -0.451 174.459 175.328 -0.696 0.000 1.131 121 H CA -0.762 54.965 56.048 -0.536 0.000 1.183 121 H CB 2.034 31.307 29.762 -0.815 0.000 1.637 121 H HN 0.140 nan 8.280 nan 0.000 0.531 122 V N 4.372 123.952 119.914 -0.557 0.000 2.350 122 V HA 0.198 4.345 4.120 0.045 0.000 0.276 122 V C -0.742 175.012 176.094 -0.567 0.000 1.028 122 V CA -0.648 61.357 62.300 -0.491 0.000 0.860 122 V CB 0.111 31.736 31.823 -0.330 0.000 0.990 122 V HN 0.539 nan 8.190 nan 0.000 0.453 123 Y N 5.435 125.658 120.300 -0.128 0.000 2.331 123 Y HA 0.734 5.311 4.550 0.045 0.000 0.338 123 Y C 0.093 175.951 175.900 -0.070 0.000 0.992 123 Y CA -0.794 57.231 58.100 -0.126 0.000 1.121 123 Y CB 1.409 39.827 38.460 -0.070 0.000 1.184 123 Y HN 0.455 nan 8.280 nan 0.000 0.469 124 I N 2.145 122.777 120.570 0.104 0.000 2.619 124 I HA 0.626 4.824 4.170 0.045 0.000 0.292 124 I C 0.272 176.486 176.117 0.161 0.000 1.100 124 I CA -0.819 60.534 61.300 0.089 0.000 1.043 124 I CB 2.407 40.421 38.000 0.024 0.000 1.239 124 I HN 0.736 nan 8.210 nan 0.000 0.420 125 G N 2.445 111.310 108.800 0.110 0.000 2.461 125 G HA2 0.723 4.710 3.960 0.045 0.000 0.329 125 G HA3 0.723 4.710 3.960 0.045 0.000 0.329 125 G C -0.790 174.178 174.900 0.113 0.000 1.170 125 G CA -0.372 44.795 45.100 0.110 0.000 0.935 125 G HN 0.672 nan 8.290 nan 0.000 0.492 126 S N -1.031 114.732 115.700 0.106 0.000 2.627 126 S HA 0.388 4.885 4.470 0.045 0.000 0.283 126 S C 0.271 174.899 174.600 0.046 0.000 1.127 126 S CA -0.650 57.607 58.200 0.095 0.000 0.863 126 S CB 2.165 65.475 63.200 0.184 0.000 1.121 126 S HN 0.554 nan 8.310 nan 0.000 0.479 127 E N 0.315 120.530 120.200 0.025 0.000 2.482 127 E HA 0.061 4.438 4.350 0.045 0.000 0.196 127 E C 0.520 177.124 176.600 0.006 0.000 1.047 127 E CA 0.403 56.810 56.400 0.010 0.000 0.869 127 E CB -0.067 29.628 29.700 -0.008 0.000 0.836 127 E HN 0.515 nan 8.360 nan 0.000 0.520 128 K N 0.316 120.724 120.400 0.014 0.000 2.500 128 K HA 0.288 4.636 4.320 0.045 0.000 0.206 128 K C 0.193 176.790 176.600 -0.005 0.000 1.034 128 K CA 0.266 56.556 56.287 0.005 0.000 1.179 128 K CB 0.749 33.257 32.500 0.014 0.000 0.884 128 K HN 0.063 nan 8.250 nan 0.000 0.493 129 A N 1.238 124.056 122.820 -0.003 0.000 2.822 129 A HA -0.188 4.159 4.320 0.045 0.000 0.287 129 A C -0.226 177.335 177.584 -0.039 0.000 1.479 129 A CA 0.949 52.977 52.037 -0.015 0.000 0.779 129 A CB -1.129 17.860 19.000 -0.018 0.000 1.022 129 A HN 0.341 nan 8.150 nan 0.000 0.532 130 Q N -0.764 119.006 119.800 -0.050 0.000 2.312 130 Q HA 0.655 5.022 4.340 0.045 0.000 0.263 130 Q C -0.466 175.440 176.000 -0.157 0.000 0.995 130 Q CA -0.474 55.226 55.803 -0.171 0.000 0.853 130 Q CB 2.142 30.706 28.738 -0.290 0.000 1.300 130 Q HN 0.536 nan 8.270 nan 0.000 0.448 131 V N 3.436 123.241 119.914 -0.182 0.000 2.448 131 V HA 0.429 4.576 4.120 0.045 0.000 0.295 131 V C -1.120 174.867 176.094 -0.178 0.000 1.025 131 V CA -0.725 61.551 62.300 -0.041 0.000 0.859 131 V CB 0.984 32.888 31.823 0.135 0.000 0.988 131 V HN 0.602 nan 8.190 nan 0.000 0.431 132 Y N 2.464 122.717 120.300 -0.077 0.000 2.377 132 Y HA 0.748 5.325 4.550 0.045 0.000 0.339 132 Y C 0.418 175.989 175.900 -0.548 0.000 1.011 132 Y CA -0.788 57.158 58.100 -0.258 0.000 1.093 132 Y CB 1.889 40.236 38.460 -0.188 0.000 1.201 132 Y HN 0.664 nan 8.280 nan 0.000 0.455 133 A N 4.196 126.473 122.820 -0.905 0.000 2.273 133 A HA 0.716 5.063 4.320 0.045 0.000 0.315 133 A C -1.434 175.628 177.584 -0.871 0.000 1.256 133 A CA -0.533 50.755 52.037 -1.248 0.000 0.851 133 A CB 0.293 17.909 19.000 -2.307 0.000 1.172 133 A HN 0.590 nan 8.150 nan 0.000 0.508 134 L N 1.892 122.739 121.223 -0.627 0.000 2.331 134 L HA 0.368 4.735 4.340 0.045 0.000 0.275 134 L C 0.174 176.862 176.870 -0.302 0.000 1.022 134 L CA -0.366 54.223 54.840 -0.418 0.000 0.812 134 L CB 1.376 43.258 42.059 -0.295 0.000 1.257 134 L HN 0.743 nan 8.230 nan 0.000 0.435 135 N N -0.279 118.285 118.700 -0.228 0.000 2.470 135 N HA 0.154 4.921 4.740 0.045 0.000 0.268 135 N C 1.010 176.482 175.510 -0.063 0.000 1.136 135 N CA 0.263 53.272 53.050 -0.070 0.000 0.961 135 N CB 0.852 39.289 38.487 -0.083 0.000 1.067 135 N HN 0.776 nan 8.380 nan 0.000 0.468 136 T N -1.153 113.438 114.554 0.061 0.000 2.803 136 T HA -0.250 4.128 4.350 0.045 0.000 0.269 136 T C 1.922 176.891 174.700 0.448 0.000 1.052 136 T CA 1.477 63.748 62.100 0.286 0.000 1.136 136 T CB -0.414 68.546 68.868 0.152 0.000 0.864 136 T HN 0.521 nan 8.240 nan 0.000 0.467 137 S N 3.177 118.981 115.700 0.174 0.000 2.353 137 S HA -0.171 4.326 4.470 0.045 0.000 0.222 137 S C 1.595 176.261 174.600 0.110 0.000 1.035 137 S CA 1.473 59.759 58.200 0.143 0.000 1.025 137 S CB -0.535 62.686 63.200 0.036 0.000 0.902 137 S HN 0.822 nan 8.310 nan 0.000 0.440 138 D N -1.800 118.453 120.400 -0.246 0.000 2.525 138 D HA 0.333 5.000 4.640 0.045 0.000 0.231 138 D C 1.230 176.785 176.300 -1.242 0.000 1.216 138 D CA 0.416 54.119 54.000 -0.494 0.000 0.813 138 D CB -0.200 40.453 40.800 -0.245 0.000 1.108 138 D HN 0.684 nan 8.370 nan 0.000 0.524 139 G N 0.657 108.425 108.800 -1.720 0.000 2.176 139 G HA2 -0.276 3.712 3.960 0.045 0.000 0.253 139 G HA3 -0.276 3.712 3.960 0.045 0.000 0.253 139 G C 0.516 174.868 174.900 -0.914 0.000 0.979 139 G CA 0.496 44.286 45.100 -2.183 0.000 0.641 139 G HN 0.833 nan 8.290 nan 0.000 0.530 140 T N -1.139 113.066 114.554 -0.580 0.000 2.926 140 T HA 0.497 4.875 4.350 0.045 0.000 0.307 140 T C 0.629 175.155 174.700 -0.289 0.000 1.059 140 T CA -0.105 61.794 62.100 -0.335 0.000 1.122 140 T CB 2.200 70.934 68.868 -0.223 0.000 0.972 140 T HN 0.851 nan 8.240 nan 0.000 0.545 141 V N 3.498 123.287 119.914 -0.208 0.000 2.421 141 V HA 0.307 4.454 4.120 0.045 0.000 0.271 141 V C 1.579 177.573 176.094 -0.167 0.000 1.031 141 V CA 0.274 62.466 62.300 -0.180 0.000 1.032 141 V CB -0.637 31.138 31.823 -0.079 0.000 1.009 141 V HN 1.191 nan 8.190 nan 0.000 0.477 142 A N 6.748 129.399 122.820 -0.281 0.000 1.897 142 A HA 0.115 4.462 4.320 0.045 0.000 0.215 142 A C 0.782 178.339 177.584 -0.045 0.000 1.181 142 A CA 1.089 52.992 52.037 -0.224 0.000 0.620 142 A CB 0.175 18.873 19.000 -0.503 0.000 0.821 142 A HN 0.956 nan 8.150 nan 0.000 0.443 143 W N -3.079 118.132 121.300 -0.149 0.000 2.982 143 W HA 0.607 5.294 4.660 0.045 0.000 0.344 143 W C -1.489 174.977 176.519 -0.089 0.000 1.215 143 W CA -0.570 56.715 57.345 -0.100 0.000 1.182 143 W CB 0.507 29.910 29.460 -0.094 0.000 1.437 143 W HN 0.153 nan 8.180 nan 0.000 0.570 144 Q N 1.383 121.396 119.800 0.355 0.000 2.284 144 Q HA 0.574 4.941 4.340 0.045 0.000 0.269 144 Q C -1.729 174.359 176.000 0.147 0.000 1.026 144 Q CA -0.140 55.736 55.803 0.121 0.000 0.831 144 Q CB 2.819 31.496 28.738 -0.102 0.000 1.322 144 Q HN 0.415 nan 8.270 nan 0.000 0.419 145 T N 2.793 117.413 114.554 0.110 0.000 2.881 145 T HA 0.300 4.678 4.350 0.045 0.000 0.290 145 T C -1.217 173.453 174.700 -0.050 0.000 1.000 145 T CA -0.698 61.416 62.100 0.023 0.000 0.978 145 T CB 1.366 70.236 68.868 0.004 0.000 0.997 145 T HN 0.512 nan 8.240 nan 0.000 0.443 146 K N 3.012 123.374 120.400 -0.064 0.000 2.383 146 K HA 0.443 4.790 4.320 0.045 0.000 0.286 146 K C -0.679 175.890 176.600 -0.051 0.000 1.051 146 K CA -0.123 56.126 56.287 -0.063 0.000 0.974 146 K CB -0.034 32.434 32.500 -0.053 0.000 0.968 146 K HN 0.328 nan 8.250 nan 0.000 0.475 147 V N 3.848 123.736 119.914 -0.043 0.000 2.966 147 V HA 0.473 4.620 4.120 0.045 0.000 0.317 147 V C 0.870 176.950 176.094 -0.024 0.000 1.070 147 V CA -0.066 62.215 62.300 -0.032 0.000 1.008 147 V CB 1.610 33.422 31.823 -0.019 0.000 1.070 147 V HN 0.946 nan 8.190 nan 0.000 0.457 148 A N 1.721 124.531 122.820 -0.016 0.000 2.239 148 A HA 0.560 4.907 4.320 0.045 0.000 0.209 148 A C 0.784 178.365 177.584 -0.005 0.000 1.171 148 A CA 1.021 53.053 52.037 -0.007 0.000 0.768 148 A CB -0.779 18.223 19.000 0.004 0.000 0.790 148 A HN 1.353 nan 8.150 nan 0.000 0.478 149 G N -1.406 107.389 108.800 -0.008 0.000 2.451 149 G HA2 0.421 4.409 3.960 0.045 0.000 0.292 149 G HA3 0.421 4.409 3.960 0.045 0.000 0.292 149 G C -1.350 173.545 174.900 -0.009 0.000 1.427 149 G CA -0.898 44.196 45.100 -0.010 0.000 0.792 149 G HN 0.156 nan 8.290 nan 0.000 0.498 150 E N -0.195 120.000 120.200 -0.008 0.000 2.452 150 E HA 0.381 4.758 4.350 0.045 0.000 0.261 150 E C 0.268 176.868 176.600 0.001 0.000 0.987 150 E CA 0.444 56.844 56.400 0.000 0.000 0.926 150 E CB 1.170 30.874 29.700 0.006 0.000 0.934 150 E HN 0.667 nan 8.360 nan 0.000 0.452 151 A N 4.706 127.535 122.820 0.016 0.000 2.736 151 A HA 0.258 4.605 4.320 0.045 0.000 0.335 151 A C 0.469 178.074 177.584 0.034 0.000 1.446 151 A CA -0.408 51.644 52.037 0.025 0.000 1.028 151 A CB -0.265 18.758 19.000 0.038 0.000 1.154 151 A HN 0.635 nan 8.150 nan 0.000 0.507 152 L N 0.675 121.918 121.223 0.034 0.000 2.616 152 L HA 0.165 4.532 4.340 0.045 0.000 0.229 152 L C 0.706 177.616 176.870 0.066 0.000 1.110 152 L CA 0.206 55.077 54.840 0.051 0.000 0.884 152 L CB 0.205 42.307 42.059 0.072 0.000 1.115 152 L HN 0.469 nan 8.230 nan 0.000 0.481 153 S N 0.306 116.047 115.700 0.068 0.000 2.651 153 S HA 0.424 4.921 4.470 0.045 0.000 0.291 153 S C -0.044 174.610 174.600 0.091 0.000 1.141 153 S CA -0.778 57.481 58.200 0.098 0.000 1.027 153 S CB 1.545 64.819 63.200 0.122 0.000 1.043 153 S HN 0.251 nan 8.310 nan 0.000 0.530 154 R N 0.902 121.472 120.500 0.117 0.000 2.537 154 R HA 0.226 4.593 4.340 0.045 0.000 0.280 154 R C -2.953 173.398 176.300 0.085 0.000 1.058 154 R CA -0.984 55.178 56.100 0.103 0.000 1.057 154 R CB -0.631 29.776 30.300 0.179 0.000 0.973 154 R HN 0.178 nan 8.270 nan 0.000 0.438 155 P HA 0.025 nan 4.420 nan 0.000 0.271 155 P C -0.996 176.314 177.300 0.016 0.000 1.216 155 P CA -0.309 62.808 63.100 0.028 0.000 0.771 155 P CB 1.057 32.770 31.700 0.022 0.000 0.864 156 V N 4.637 124.544 119.914 -0.012 0.000 2.417 156 V HA 0.279 4.427 4.120 0.045 0.000 0.291 156 V C 0.132 176.193 176.094 -0.056 0.000 1.024 156 V CA -0.635 61.661 62.300 -0.007 0.000 0.861 156 V CB 2.061 33.895 31.823 0.020 0.000 0.985 156 V HN 0.219 nan 8.190 nan 0.000 0.436 157 V N 3.826 123.713 119.914 -0.045 0.000 2.435 157 V HA 0.745 4.893 4.120 0.045 0.000 0.290 157 V C 0.058 176.142 176.094 -0.016 0.000 1.030 157 V CA -0.097 62.164 62.300 -0.066 0.000 0.881 157 V CB 1.765 33.558 31.823 -0.051 0.000 0.983 157 V HN 0.907 nan 8.190 nan 0.000 0.445 158 S N 3.798 119.488 115.700 -0.016 0.000 2.605 158 S HA 0.305 4.803 4.470 0.045 0.000 0.279 158 S C -0.831 173.779 174.600 0.016 0.000 1.166 158 S CA -0.662 57.542 58.200 0.007 0.000 0.975 158 S CB 0.779 63.988 63.200 0.015 0.000 1.111 158 S HN 1.065 nan 8.310 nan 0.000 0.465 159 D N 3.562 123.976 120.400 0.023 0.000 2.980 159 D HA -0.184 4.483 4.640 0.045 0.000 0.218 159 D C 1.007 177.323 176.300 0.028 0.000 1.225 159 D CA 1.247 55.265 54.000 0.030 0.000 0.804 159 D CB -1.743 39.079 40.800 0.036 0.000 0.906 159 D HN 1.712 nan 8.370 nan 0.000 0.396 160 G N -0.301 108.516 108.800 0.028 0.000 2.184 160 G HA2 -0.295 3.693 3.960 0.045 0.000 0.264 160 G HA3 -0.295 3.693 3.960 0.045 0.000 0.264 160 G C 0.215 175.114 174.900 -0.002 0.000 0.975 160 G CA 0.569 45.685 45.100 0.028 0.000 0.642 160 G HN 0.600 nan 8.290 nan 0.000 0.536 161 L N 0.122 121.328 121.223 -0.029 0.000 2.381 161 L HA 0.682 5.049 4.340 0.045 0.000 0.268 161 L C -0.122 176.663 176.870 -0.141 0.000 0.997 161 L CA -1.341 53.440 54.840 -0.098 0.000 0.818 161 L CB 2.490 44.483 42.059 -0.109 0.000 1.310 161 L HN -0.107 nan 8.230 nan 0.000 0.416 162 V N 4.236 124.030 119.914 -0.200 0.000 2.311 162 V HA 0.333 4.480 4.120 0.045 0.000 0.275 162 V C 0.148 176.115 176.094 -0.211 0.000 1.022 162 V CA -0.398 61.750 62.300 -0.253 0.000 0.830 162 V CB 1.309 32.935 31.823 -0.327 0.000 1.012 162 V HN 0.491 nan 8.190 nan 0.000 0.452 163 L N 6.154 127.280 121.223 -0.162 0.000 2.319 163 L HA 0.482 4.850 4.340 0.045 0.000 0.280 163 L C -0.448 176.387 176.870 -0.060 0.000 1.099 163 L CA -0.105 54.658 54.840 -0.127 0.000 0.828 163 L CB 0.782 42.810 42.059 -0.051 0.000 1.150 163 L HN 0.410 nan 8.230 nan 0.000 0.442 164 I N 3.191 123.734 120.570 -0.045 0.000 2.439 164 I HA 0.200 4.397 4.170 0.045 0.000 0.285 164 I C -0.215 175.966 176.117 0.106 0.000 1.021 164 I CA -0.285 61.030 61.300 0.025 0.000 1.091 164 I CB 1.437 39.438 38.000 0.001 0.000 1.242 164 I HN 0.658 nan 8.210 nan 0.000 0.439 165 H N 5.858 124.938 119.070 0.018 0.000 2.640 165 H HA 0.343 4.926 4.556 0.045 0.000 0.297 165 H C -0.001 175.350 175.328 0.037 0.000 1.073 165 H CA -0.317 55.752 56.048 0.036 0.000 1.305 165 H CB 1.028 30.820 29.762 0.050 0.000 1.404 165 H HN 0.725 nan 8.280 nan 0.000 0.459 166 T N 1.103 115.631 114.554 -0.044 0.000 2.816 166 T HA 0.024 4.401 4.350 0.045 0.000 0.282 166 T C 1.636 176.201 174.700 -0.225 0.000 0.993 166 T CA -0.263 61.779 62.100 -0.098 0.000 0.994 166 T CB 1.334 70.185 68.868 -0.029 0.000 1.025 166 T HN 0.608 nan 8.240 nan 0.000 0.529 167 S N 0.681 116.306 115.700 -0.125 0.000 2.453 167 S HA -0.129 4.369 4.470 0.045 0.000 0.231 167 S C 1.382 175.928 174.600 -0.089 0.000 1.005 167 S CA 0.522 58.655 58.200 -0.112 0.000 0.949 167 S CB -0.744 62.431 63.200 -0.042 0.000 0.774 167 S HN 0.885 nan 8.310 nan 0.000 0.510 168 N N 1.395 120.058 118.700 -0.062 0.000 2.313 168 N HA 0.222 4.990 4.740 0.045 0.000 0.207 168 N C 1.004 176.505 175.510 -0.015 0.000 1.141 168 N CA 0.493 53.524 53.050 -0.031 0.000 0.830 168 N CB -0.414 38.065 38.487 -0.014 0.000 1.008 168 N HN 0.606 nan 8.380 nan 0.000 0.481 169 G N -0.321 108.456 108.800 -0.037 0.000 2.137 169 G HA2 -0.273 3.714 3.960 0.045 0.000 0.237 169 G HA3 -0.273 3.714 3.960 0.045 0.000 0.237 169 G C -0.428 174.555 174.900 0.139 0.000 1.002 169 G CA -0.062 45.073 45.100 0.058 0.000 0.702 169 G HN 0.515 nan 8.290 nan 0.000 0.515 170 Q N -1.019 118.856 119.800 0.124 0.000 2.266 170 Q HA 0.780 5.147 4.340 0.045 0.000 0.261 170 Q C -0.356 175.801 176.000 0.262 0.000 0.985 170 Q CA -0.800 55.097 55.803 0.156 0.000 0.873 170 Q CB 1.713 30.503 28.738 0.085 0.000 1.306 170 Q HN 0.472 nan 8.270 nan 0.000 0.447 171 L N 2.668 124.025 121.223 0.224 0.000 2.318 171 L HA 0.425 4.792 4.340 0.045 0.000 0.277 171 L C -1.334 175.646 176.870 0.183 0.000 1.008 171 L CA 0.169 55.141 54.840 0.219 0.000 0.846 171 L CB 1.188 43.374 42.059 0.213 0.000 1.220 171 L HN 0.609 nan 8.230 nan 0.000 0.423 172 Q N 3.303 123.109 119.800 0.010 0.000 2.309 172 Q HA 0.839 5.206 4.340 0.045 0.000 0.264 172 Q C -0.879 174.831 176.000 -0.484 0.000 1.008 172 Q CA -0.835 54.860 55.803 -0.180 0.000 0.853 172 Q CB 2.237 30.907 28.738 -0.112 0.000 1.314 172 Q HN 0.800 nan 8.270 nan 0.000 0.448 173 A N 3.450 125.713 122.820 -0.927 0.000 2.287 173 A HA 0.634 4.982 4.320 0.045 0.000 0.317 173 A C -0.877 176.335 177.584 -0.620 0.000 1.220 173 A CA -0.593 50.855 52.037 -0.982 0.000 0.835 173 A CB 0.515 18.423 19.000 -1.820 0.000 1.180 173 A HN 0.664 nan 8.150 nan 0.000 0.500 174 L N 2.291 123.272 121.223 -0.403 0.000 2.325 174 L HA 0.409 4.776 4.340 0.045 0.000 0.278 174 L C 0.442 177.132 176.870 -0.300 0.000 1.023 174 L CA -1.047 53.587 54.840 -0.342 0.000 0.811 174 L CB 1.370 43.259 42.059 -0.283 0.000 1.249 174 L HN 0.758 nan 8.230 nan 0.000 0.431 175 N N 2.322 120.826 118.700 -0.328 0.000 2.452 175 N HA -0.071 4.696 4.740 0.045 0.000 0.266 175 N C 1.039 176.445 175.510 -0.173 0.000 1.209 175 N CA 0.147 53.058 53.050 -0.232 0.000 0.929 175 N CB 1.107 39.452 38.487 -0.237 0.000 1.063 175 N HN 0.804 nan 8.380 nan 0.000 0.472 176 E N 3.691 123.915 120.200 0.039 0.000 2.204 176 E HA -0.175 4.202 4.350 0.045 0.000 0.195 176 E C 1.189 178.127 176.600 0.563 0.000 0.990 176 E CA 1.204 57.810 56.400 0.344 0.000 0.821 176 E CB 0.001 29.870 29.700 0.283 0.000 0.750 176 E HN 0.599 nan 8.360 nan 0.000 0.477 177 A N 1.869 124.849 122.820 0.268 0.000 1.898 177 A HA -0.118 4.229 4.320 0.045 0.000 0.214 177 A C 1.555 179.239 177.584 0.168 0.000 1.183 177 A CA 1.466 53.681 52.037 0.297 0.000 0.622 177 A CB -0.050 19.035 19.000 0.142 0.000 0.824 177 A HN 0.505 nan 8.150 nan 0.000 0.444 178 D N -4.454 115.772 120.400 -0.291 0.000 2.520 178 D HA 0.311 4.978 4.640 0.045 0.000 0.223 178 D C 1.044 176.550 176.300 -1.324 0.000 1.186 178 D CA 0.874 54.538 54.000 -0.559 0.000 0.821 178 D CB -0.318 40.330 40.800 -0.252 0.000 1.072 178 D HN 0.758 nan 8.370 nan 0.000 0.518 179 G N 0.224 107.860 108.800 -1.941 0.000 2.184 179 G HA2 -0.201 3.786 3.960 0.045 0.000 0.264 179 G HA3 -0.201 3.786 3.960 0.045 0.000 0.264 179 G C 0.647 174.973 174.900 -0.957 0.000 0.975 179 G CA 0.186 43.869 45.100 -2.363 0.000 0.642 179 G HN 0.913 nan 8.290 nan 0.000 0.536 180 A N 0.067 122.513 122.820 -0.623 0.000 2.511 180 A HA 0.548 4.896 4.320 0.045 0.000 0.242 180 A C 0.862 178.255 177.584 -0.319 0.000 1.069 180 A CA 0.543 52.363 52.037 -0.361 0.000 0.763 180 A CB 0.604 19.450 19.000 -0.256 0.000 1.001 180 A HN 1.219 nan 8.150 nan 0.000 0.498 181 V N 4.007 123.776 119.914 -0.241 0.000 2.479 181 V HA 0.034 4.182 4.120 0.045 0.000 0.281 181 V C 1.453 177.438 176.094 -0.182 0.000 1.031 181 V CA 0.547 62.715 62.300 -0.220 0.000 1.038 181 V CB 0.659 32.389 31.823 -0.154 0.000 0.981 181 V HN 1.132 nan 8.190 nan 0.000 0.478 182 K N 5.684 125.937 120.400 -0.245 0.000 2.128 182 K HA 0.086 4.433 4.320 0.045 0.000 0.202 182 K C 0.292 176.900 176.600 0.013 0.000 1.050 182 K CA 0.550 56.751 56.287 -0.144 0.000 0.966 182 K CB 0.459 32.848 32.500 -0.185 0.000 0.759 182 K HN 0.810 nan 8.250 nan 0.000 0.454 183 W N -0.585 120.686 121.300 -0.048 0.000 3.137 183 W HA 0.431 5.118 4.660 0.045 0.000 0.324 183 W C -1.808 174.692 176.519 -0.033 0.000 1.253 183 W CA -0.914 56.408 57.345 -0.038 0.000 1.183 183 W CB 0.722 30.161 29.460 -0.035 0.000 1.424 183 W HN -0.356 nan 8.180 nan 0.000 0.566 184 T N 1.704 116.500 114.554 0.403 0.000 2.886 184 T HA 0.492 4.869 4.350 0.045 0.000 0.292 184 T C -1.117 173.757 174.700 0.290 0.000 1.012 184 T CA -0.463 61.806 62.100 0.283 0.000 0.982 184 T CB 2.360 71.299 68.868 0.120 0.000 1.018 184 T HN 0.322 nan 8.240 nan 0.000 0.451 185 V N 3.414 123.494 119.914 0.277 0.000 2.443 185 V HA 0.390 4.537 4.120 0.045 0.000 0.293 185 V C 0.065 176.224 176.094 0.109 0.000 1.021 185 V CA -1.090 61.295 62.300 0.142 0.000 0.848 185 V CB 1.496 33.370 31.823 0.085 0.000 0.998 185 V HN 0.902 nan 8.190 nan 0.000 0.424 186 N N 3.891 122.632 118.700 0.069 0.000 2.402 186 N HA 0.250 5.017 4.740 0.045 0.000 0.259 186 N C 0.848 176.388 175.510 0.051 0.000 1.167 186 N CA -0.191 52.895 53.050 0.060 0.000 0.949 186 N CB 0.573 39.085 38.487 0.040 0.000 1.212 186 N HN 0.696 nan 8.380 nan 0.000 0.493 187 L N 1.697 122.963 121.223 0.072 0.000 2.375 187 L HA 0.277 4.645 4.340 0.045 0.000 0.215 187 L C 0.620 177.526 176.870 0.060 0.000 1.108 187 L CA 0.630 55.507 54.840 0.061 0.000 0.830 187 L CB -0.485 41.623 42.059 0.082 0.000 0.959 187 L HN 0.656 nan 8.230 nan 0.000 0.457 188 D N -0.636 119.802 120.400 0.063 0.000 2.951 188 D HA 0.349 5.017 4.640 0.045 0.000 0.262 188 D C -0.991 175.329 176.300 0.034 0.000 1.110 188 D CA -0.655 53.371 54.000 0.044 0.000 0.724 188 D CB 0.618 41.446 40.800 0.047 0.000 1.516 188 D HN -0.119 nan 8.370 nan 0.000 0.447 189 M N 1.836 121.446 119.600 0.018 0.000 2.027 189 M HA 0.374 4.882 4.480 0.045 0.000 0.329 189 M C -1.946 174.352 176.300 -0.003 0.000 0.971 189 M CA -1.300 54.005 55.300 0.009 0.000 0.933 189 M CB 0.400 33.005 32.600 0.008 0.000 1.392 189 M HN 0.570 nan 8.290 nan 0.000 0.394 190 P HA 0.249 nan 4.420 nan 0.000 0.196 190 P C 0.529 177.816 177.300 -0.021 0.000 1.065 190 P CA 0.485 63.569 63.100 -0.026 0.000 0.803 190 P CB 0.155 31.834 31.700 -0.036 0.000 0.673 191 S N -1.195 114.494 115.700 -0.019 0.000 2.776 191 S HA 0.724 5.221 4.470 0.045 0.000 0.306 191 S C -0.492 174.093 174.600 -0.025 0.000 1.114 191 S CA -0.278 57.909 58.200 -0.022 0.000 0.973 191 S CB 0.190 63.381 63.200 -0.015 0.000 1.250 191 S HN 0.442 nan 8.310 nan 0.000 0.549 192 L N 0.737 121.946 121.223 -0.022 0.000 2.492 192 L HA 0.897 5.264 4.340 0.045 0.000 0.258 192 L C 0.630 177.487 176.870 -0.021 0.000 1.028 192 L CA -0.466 54.361 54.840 -0.021 0.000 0.900 192 L CB -0.478 41.576 42.059 -0.009 0.000 1.191 192 L HN 1.813 nan 8.230 nan 0.000 0.459 193 S N 0.865 116.546 115.700 -0.033 0.000 4.448 193 S HA 0.355 4.852 4.470 0.045 0.000 0.534 193 S C 1.233 175.832 174.600 -0.002 0.000 1.024 193 S CA 0.794 58.980 58.200 -0.023 0.000 0.994 193 S CB -0.797 62.388 63.200 -0.025 0.000 0.900 193 S HN 2.492 nan 8.310 nan 0.000 0.467 194 L N 2.202 123.422 121.223 -0.006 0.000 4.812 194 L HA 0.503 4.870 4.340 0.045 0.000 0.272 194 L C 2.069 178.933 176.870 -0.010 0.000 1.427 194 L CA 1.862 56.688 54.840 -0.022 0.000 0.926 194 L CB -2.903 39.124 42.059 -0.053 0.000 1.437 194 L HN 2.494 nan 8.230 nan 0.000 0.389 195 R N -0.978 119.562 120.500 0.068 0.000 3.641 195 R HA -0.086 4.282 4.340 0.045 0.000 0.286 195 R C 1.144 177.602 176.300 0.263 0.000 1.153 195 R CA 1.529 57.742 56.100 0.188 0.000 0.775 195 R CB -2.685 27.822 30.300 0.346 0.000 1.215 195 R HN 2.517 nan 8.270 nan 0.000 0.474 196 G N -0.151 108.739 108.800 0.150 0.000 2.432 196 G HA2 0.377 4.364 3.960 0.045 0.000 0.239 196 G HA3 0.377 4.364 3.960 0.045 0.000 0.239 196 G C 0.190 175.206 174.900 0.193 0.000 1.291 196 G CA 0.351 45.559 45.100 0.180 0.000 0.863 196 G HN 0.903 nan 8.290 nan 0.000 0.560 197 E N 0.243 120.566 120.200 0.204 0.000 2.328 197 E HA 0.260 4.637 4.350 0.045 0.000 0.265 197 E C 0.181 176.881 176.600 0.167 0.000 1.057 197 E CA 0.259 56.761 56.400 0.170 0.000 0.916 197 E CB 0.467 30.256 29.700 0.147 0.000 0.993 197 E HN 0.216 nan 8.360 nan 0.000 0.446 198 S N 3.522 119.330 115.700 0.179 0.000 2.300 198 S HA 0.536 5.033 4.470 0.045 0.000 0.172 198 S C -0.605 174.172 174.600 0.295 0.000 1.484 198 S CA -0.083 58.263 58.200 0.243 0.000 1.265 198 S CB -0.222 63.156 63.200 0.295 0.000 1.313 198 S HN 0.662 nan 8.310 nan 0.000 0.387 199 A N 3.426 126.360 122.820 0.190 0.000 2.351 199 A HA 0.703 5.050 4.320 0.045 0.000 0.257 199 A C -2.367 175.282 177.584 0.108 0.000 1.087 199 A CA -1.206 50.924 52.037 0.155 0.000 0.798 199 A CB -0.046 19.026 19.000 0.119 0.000 1.033 199 A HN 0.503 nan 8.150 nan 0.000 0.488 200 P HA 0.292 nan 4.420 nan 0.000 0.274 200 P C -0.370 176.953 177.300 0.039 0.000 1.246 200 P CA 0.027 63.139 63.100 0.020 0.000 0.795 200 P CB 0.742 32.446 31.700 0.007 0.000 1.006 201 T N 0.335 114.909 114.554 0.033 0.000 2.918 201 T HA 0.575 4.952 4.350 0.045 0.000 0.286 201 T C -0.076 174.643 174.700 0.032 0.000 1.026 201 T CA -0.346 61.781 62.100 0.045 0.000 1.031 201 T CB 1.166 70.076 68.868 0.070 0.000 1.046 201 T HN 0.539 nan 8.240 nan 0.000 0.479 202 T N -1.310 113.261 114.554 0.029 0.000 2.912 202 T HA 0.862 5.239 4.350 0.045 0.000 0.288 202 T C -0.973 173.730 174.700 0.006 0.000 1.030 202 T CA -1.016 61.095 62.100 0.019 0.000 1.020 202 T CB 1.748 70.622 68.868 0.011 0.000 1.056 202 T HN 0.952 nan 8.240 nan 0.000 0.480 203 A N 1.378 124.204 122.820 0.011 0.000 2.547 203 A HA 0.569 4.916 4.320 0.045 0.000 0.300 203 A C -0.432 177.206 177.584 0.090 0.000 1.061 203 A CA -1.005 51.013 52.037 -0.033 0.000 0.808 203 A CB -0.077 19.005 19.000 0.137 0.000 1.304 203 A HN 1.203 nan 8.150 nan 0.000 0.393 204 F N 0.905 120.878 119.950 0.037 0.000 3.004 204 F HA -0.162 4.392 4.527 0.045 0.000 0.264 204 F C 1.685 177.498 175.800 0.023 0.000 0.979 204 F CA 1.935 59.955 58.000 0.032 0.000 0.896 204 F CB -1.295 37.727 39.000 0.037 0.000 0.813 204 F HN 2.288 nan 8.300 nan 0.000 0.804 205 G N -1.389 107.476 108.800 0.109 0.000 2.155 205 G HA2 0.080 4.068 3.960 0.045 0.000 0.257 205 G HA3 0.080 4.068 3.960 0.045 0.000 0.257 205 G C 0.193 175.135 174.900 0.069 0.000 0.983 205 G CA 0.064 45.214 45.100 0.083 0.000 0.676 205 G HN 1.639 nan 8.290 nan 0.000 0.528 206 A N -0.893 121.968 122.820 0.069 0.000 2.386 206 A HA 1.066 5.414 4.320 0.045 0.000 0.308 206 A C 0.149 177.739 177.584 0.010 0.000 1.128 206 A CA 0.325 52.373 52.037 0.018 0.000 0.789 206 A CB 1.714 20.711 19.000 -0.006 0.000 1.325 206 A HN 2.030 nan 8.150 nan 0.000 0.437 207 A N 0.309 123.114 122.820 -0.026 0.000 2.331 207 A HA 0.648 4.996 4.320 0.045 0.000 0.320 207 A C -0.947 176.570 177.584 -0.112 0.000 1.138 207 A CA -0.438 51.586 52.037 -0.022 0.000 0.790 207 A CB 1.015 20.043 19.000 0.047 0.000 1.206 207 A HN 1.153 nan 8.150 nan 0.000 0.470 208 V N 3.328 123.189 119.914 -0.087 0.000 2.357 208 V HA 0.453 4.600 4.120 0.045 0.000 0.284 208 V C -0.417 175.627 176.094 -0.084 0.000 1.018 208 V CA -0.432 61.791 62.300 -0.130 0.000 0.841 208 V CB 1.144 32.947 31.823 -0.034 0.000 0.991 208 V HN 0.634 nan 8.190 nan 0.000 0.437 209 V N 4.175 124.009 119.914 -0.134 0.000 2.495 209 V HA 0.849 4.996 4.120 0.045 0.000 0.298 209 V C 0.711 176.758 176.094 -0.079 0.000 1.031 209 V CA -0.039 62.170 62.300 -0.152 0.000 0.871 209 V CB 1.607 33.238 31.823 -0.320 0.000 0.988 209 V HN 0.898 nan 8.190 nan 0.000 0.432 210 G N 1.685 110.487 108.800 0.002 0.000 2.857 210 G HA2 0.781 4.769 3.960 0.045 0.000 0.217 210 G HA3 0.781 4.769 3.960 0.045 0.000 0.217 210 G C 0.425 175.415 174.900 0.150 0.000 1.357 210 G CA 0.060 45.215 45.100 0.091 0.000 1.033 210 G HN 1.551 nan 8.290 nan 0.000 0.571 211 G N -0.510 108.405 108.800 0.192 0.000 2.509 211 G HA2 -0.064 3.923 3.960 0.045 0.000 0.259 211 G HA3 -0.064 3.923 3.960 0.045 0.000 0.259 211 G C 0.033 175.042 174.900 0.182 0.000 1.169 211 G CA 0.780 46.011 45.100 0.218 0.000 0.953 211 G HN 1.635 nan 8.290 nan 0.000 0.563 212 D N -0.190 120.308 120.400 0.163 0.000 2.716 212 D HA -0.032 4.635 4.640 0.045 0.000 0.239 212 D C 1.064 177.403 176.300 0.065 0.000 1.125 212 D CA 3.045 57.115 54.000 0.116 0.000 0.681 212 D CB -2.075 38.801 40.800 0.126 0.000 1.070 212 D HN 2.443 nan 8.370 nan 0.000 0.432 213 N N -1.957 116.736 118.700 -0.011 0.000 2.754 213 N HA 0.022 4.789 4.740 0.045 0.000 0.248 213 N C 1.442 177.022 175.510 0.118 0.000 1.093 213 N CA 1.625 54.642 53.050 -0.055 0.000 0.699 213 N CB -2.027 36.446 38.487 -0.023 0.000 1.016 213 N HN 1.908 nan 8.380 nan 0.000 0.552 214 G N -2.406 106.552 108.800 0.263 0.000 2.143 214 G HA2 -0.185 3.802 3.960 0.045 0.000 0.249 214 G HA3 -0.185 3.802 3.960 0.045 0.000 0.249 214 G C -0.006 174.996 174.900 0.171 0.000 0.981 214 G CA 0.820 46.108 45.100 0.313 0.000 0.665 214 G HN 1.219 nan 8.290 nan 0.000 0.528 215 R N -0.901 119.683 120.500 0.139 0.000 2.740 215 R HA 0.673 5.041 4.340 0.045 0.000 0.282 215 R C -0.674 175.694 176.300 0.114 0.000 0.969 215 R CA -0.827 55.341 56.100 0.112 0.000 0.918 215 R CB 2.543 32.898 30.300 0.091 0.000 1.175 215 R HN 0.073 nan 8.270 nan 0.000 0.464 216 V N 1.563 121.559 119.914 0.137 0.000 2.459 216 V HA 0.413 4.560 4.120 0.045 0.000 0.295 216 V C -0.358 175.821 176.094 0.142 0.000 1.029 216 V CA -0.461 61.928 62.300 0.150 0.000 0.874 216 V CB 1.931 33.888 31.823 0.223 0.000 0.985 216 V HN 0.771 nan 8.190 nan 0.000 0.438 217 S N 2.524 118.186 115.700 -0.064 0.000 2.568 217 S HA 0.882 5.379 4.470 0.045 0.000 0.293 217 S C -0.408 173.819 174.600 -0.621 0.000 1.089 217 S CA -0.539 57.498 58.200 -0.271 0.000 0.945 217 S CB 1.979 65.080 63.200 -0.165 0.000 1.077 217 S HN 1.065 nan 8.310 nan 0.000 0.485 218 A N 1.776 123.995 122.820 -1.001 0.000 2.335 218 A HA 0.775 5.123 4.320 0.045 0.000 0.304 218 A C -0.472 176.762 177.584 -0.584 0.000 1.118 218 A CA -0.771 50.694 52.037 -0.953 0.000 0.757 218 A CB 0.630 18.638 19.000 -1.654 0.000 1.188 218 A HN 1.079 nan 8.150 nan 0.000 0.460 219 V N 0.913 120.606 119.914 -0.369 0.000 2.769 219 V HA 0.798 4.945 4.120 0.045 0.000 0.312 219 V C -0.527 175.425 176.094 -0.237 0.000 1.061 219 V CA -1.117 61.002 62.300 -0.302 0.000 0.931 219 V CB 1.466 33.097 31.823 -0.321 0.000 1.010 219 V HN 0.766 nan 8.190 nan 0.000 0.433 220 L N 3.495 124.574 121.223 -0.241 0.000 2.416 220 L HA 0.358 4.726 4.340 0.045 0.000 0.272 220 L C 1.352 178.132 176.870 -0.150 0.000 1.161 220 L CA 0.253 54.997 54.840 -0.161 0.000 0.845 220 L CB 1.029 42.998 42.059 -0.150 0.000 1.119 220 L HN 0.966 nan 8.230 nan 0.000 0.464 221 M N 3.533 123.138 119.600 0.008 0.000 2.213 221 M HA -0.102 4.405 4.480 0.045 0.000 0.263 221 M C 2.004 178.460 176.300 0.260 0.000 1.062 221 M CA 2.053 57.463 55.300 0.184 0.000 1.105 221 M CB -0.504 32.186 32.600 0.151 0.000 1.385 221 M HN 0.836 nan 8.290 nan 0.000 0.417 222 E N -0.651 119.604 120.200 0.093 0.000 2.023 222 E HA -0.246 4.131 4.350 0.045 0.000 0.196 222 E C 1.802 178.478 176.600 0.126 0.000 1.003 222 E CA 1.950 58.413 56.400 0.106 0.000 0.809 222 E CB -0.742 28.972 29.700 0.023 0.000 0.755 222 E HN 0.604 nan 8.360 nan 0.000 0.449 223 Q N -1.879 117.801 119.800 -0.200 0.000 2.086 223 Q HA 0.380 4.747 4.340 0.045 0.000 0.220 223 Q C 0.791 176.090 176.000 -1.168 0.000 0.792 223 Q CA 0.842 56.390 55.803 -0.425 0.000 1.062 223 Q CB 0.684 29.320 28.738 -0.171 0.000 1.198 223 Q HN 0.901 nan 8.270 nan 0.000 0.466 224 G N 1.476 109.308 108.800 -1.613 0.000 2.221 224 G HA2 -0.322 3.666 3.960 0.045 0.000 0.265 224 G HA3 -0.322 3.666 3.960 0.045 0.000 0.265 224 G C -0.458 173.958 174.900 -0.806 0.000 1.041 224 G CA 0.384 44.396 45.100 -1.814 0.000 0.807 224 G HN 0.343 nan 8.290 nan 0.000 0.502 225 Q N -0.988 118.502 119.800 -0.518 0.000 2.297 225 Q HA 0.572 4.940 4.340 0.045 0.000 0.267 225 Q C 0.736 176.578 176.000 -0.264 0.000 1.006 225 Q CA -0.253 55.364 55.803 -0.309 0.000 0.896 225 Q CB 0.846 29.456 28.738 -0.212 0.000 1.186 225 Q HN 0.432 nan 8.270 nan 0.000 0.392 226 M N 3.675 123.151 119.600 -0.207 0.000 2.356 226 M HA 0.025 4.532 4.480 0.045 0.000 0.348 226 M C -0.411 175.804 176.300 -0.142 0.000 1.595 226 M CA 0.819 56.014 55.300 -0.174 0.000 1.095 226 M CB 0.070 32.601 32.600 -0.115 0.000 1.963 226 M HN 0.795 nan 8.290 nan 0.000 0.459 227 I N 4.916 125.372 120.570 -0.189 0.000 2.368 227 I HA 0.105 4.303 4.170 0.045 0.000 0.238 227 I C 0.422 176.546 176.117 0.011 0.000 1.076 227 I CA 0.537 61.764 61.300 -0.123 0.000 1.397 227 I CB -0.109 37.776 38.000 -0.193 0.000 1.141 227 I HN 0.687 nan 8.210 nan 0.000 0.430 228 W N 0.668 121.941 121.300 -0.046 0.000 3.062 228 W HA 0.674 5.361 4.660 0.045 0.000 0.336 228 W C -1.293 175.203 176.519 -0.038 0.000 1.224 228 W CA -0.706 56.614 57.345 -0.042 0.000 1.159 228 W CB 1.358 30.793 29.460 -0.043 0.000 1.454 228 W HN -0.105 nan 8.180 nan 0.000 0.569 229 Q N 1.876 121.931 119.800 0.424 0.000 2.289 229 Q HA 0.321 4.688 4.340 0.045 0.000 0.270 229 Q C -1.838 174.340 176.000 0.296 0.000 1.038 229 Q CA -0.528 55.462 55.803 0.312 0.000 0.812 229 Q CB 3.149 31.958 28.738 0.118 0.000 1.300 229 Q HN 0.468 nan 8.270 nan 0.000 0.427 230 Q N 2.563 122.537 119.800 0.290 0.000 2.274 230 Q HA 0.352 4.720 4.340 0.045 0.000 0.268 230 Q C -1.790 174.268 176.000 0.098 0.000 1.015 230 Q CA -0.463 55.421 55.803 0.135 0.000 0.775 230 Q CB 1.692 30.453 28.738 0.038 0.000 1.256 230 Q HN 0.640 nan 8.270 nan 0.000 0.442 231 R N 4.324 124.857 120.500 0.055 0.000 2.316 231 R HA 0.278 4.645 4.340 0.045 0.000 0.314 231 R C 0.591 176.905 176.300 0.023 0.000 1.069 231 R CA 0.293 56.423 56.100 0.050 0.000 0.959 231 R CB 0.151 30.476 30.300 0.042 0.000 0.987 231 R HN 0.899 nan 8.270 nan 0.000 0.446 232 I N -0.279 120.310 120.570 0.031 0.000 4.187 232 I HA 0.297 4.494 4.170 0.045 0.000 0.326 232 I C 0.157 176.268 176.117 -0.009 0.000 1.302 232 I CA -0.331 60.965 61.300 -0.006 0.000 1.196 232 I CB 0.877 38.868 38.000 -0.015 0.000 1.095 232 I HN 0.343 nan 8.210 nan 0.000 0.411 233 S N 0.693 116.409 115.700 0.026 0.000 2.548 233 S HA 0.512 5.010 4.470 0.045 0.000 0.286 233 S C -0.787 173.850 174.600 0.063 0.000 1.098 233 S CA -0.528 57.675 58.200 0.005 0.000 0.930 233 S CB 1.572 64.751 63.200 -0.035 0.000 1.070 233 S HN 0.286 nan 8.310 nan 0.000 0.480 234 Q N 2.017 121.841 119.800 0.040 0.000 2.364 234 Q HA 0.463 4.830 4.340 0.045 0.000 0.267 234 Q C 1.294 177.393 176.000 0.165 0.000 0.999 234 Q CA 0.508 56.355 55.803 0.073 0.000 0.886 234 Q CB 0.527 29.289 28.738 0.040 0.000 1.243 234 Q HN 0.803 nan 8.270 nan 0.000 0.415 235 A N 2.045 124.950 122.820 0.141 0.000 1.940 235 A HA -0.074 4.273 4.320 0.045 0.000 0.219 235 A C 0.895 178.585 177.584 0.176 0.000 1.176 235 A CA 1.727 53.855 52.037 0.152 0.000 0.631 235 A CB -0.282 18.765 19.000 0.079 0.000 0.814 235 A HN 0.833 nan 8.150 nan 0.000 0.446 246 D N 2.981 123.355 120.400 -0.042 0.000 2.500 246 D HA 0.376 5.043 4.640 0.045 0.000 0.219 246 D C -0.149 176.195 176.300 0.074 0.000 1.137 246 D CA -0.034 53.939 54.000 -0.045 0.000 0.946 246 D CB 0.972 41.620 40.800 -0.254 0.000 1.022 246 D HN 0.334 nan 8.370 nan 0.000 0.518 247 V N 1.776 121.754 119.914 0.106 0.000 2.530 247 V HA -0.015 4.132 4.120 0.045 0.000 0.282 247 V C 0.777 176.972 176.094 0.169 0.000 1.048 247 V CA -0.534 61.852 62.300 0.144 0.000 0.997 247 V CB 1.512 33.430 31.823 0.158 0.000 0.987 247 V HN 0.351 nan 8.190 nan 0.000 0.477 248 D N 3.982 124.490 120.400 0.179 0.000 2.359 248 D HA 0.045 4.712 4.640 0.045 0.000 0.250 248 D C 1.188 177.619 176.300 0.217 0.000 1.264 248 D CA 0.009 54.117 54.000 0.179 0.000 0.911 248 D CB 1.162 42.045 40.800 0.137 0.000 1.056 248 D HN 0.763 nan 8.370 nan 0.000 0.499 249 T N -0.118 114.563 114.554 0.211 0.000 3.188 249 T HA 0.068 4.445 4.350 0.045 0.000 0.250 249 T C 0.795 175.630 174.700 0.225 0.000 1.077 249 T CA -0.440 61.799 62.100 0.233 0.000 0.967 249 T CB -0.279 68.720 68.868 0.219 0.000 1.006 249 T HN 0.158 nan 8.240 nan 0.000 0.552 250 T N 5.241 119.910 114.554 0.190 0.000 2.817 250 T HA 0.247 4.624 4.350 0.045 0.000 0.295 250 T C -2.407 172.403 174.700 0.183 0.000 0.958 250 T CA -0.663 61.527 62.100 0.149 0.000 1.157 250 T CB 0.558 69.479 68.868 0.089 0.000 0.898 250 T HN 0.240 nan 8.240 nan 0.000 0.536 251 P HA 0.301 nan 4.420 nan 0.000 0.275 251 P C -0.959 176.471 177.300 0.217 0.000 1.228 251 P CA -0.478 62.771 63.100 0.248 0.000 0.786 251 P CB 0.618 32.427 31.700 0.182 0.000 0.927 252 V N 3.518 123.628 119.914 0.326 0.000 2.409 252 V HA 0.245 4.393 4.120 0.045 0.000 0.291 252 V C 0.042 176.344 176.094 0.347 0.000 1.020 252 V CA -0.670 61.786 62.300 0.259 0.000 0.848 252 V CB 1.997 33.935 31.823 0.192 0.000 0.990 252 V HN 0.217 nan 8.190 nan 0.000 0.430 253 V N 5.918 125.975 119.914 0.239 0.000 2.407 253 V HA 0.540 4.687 4.120 0.045 0.000 0.278 253 V C -0.261 175.981 176.094 0.247 0.000 1.037 253 V CA -0.299 62.141 62.300 0.234 0.000 0.900 253 V CB 1.773 33.696 31.823 0.166 0.000 0.983 253 V HN 0.625 nan 8.190 nan 0.000 0.459 254 V N 4.409 124.511 119.914 0.314 0.000 2.612 254 V HA 0.360 4.507 4.120 0.045 0.000 0.301 254 V C 0.010 176.257 176.094 0.254 0.000 1.059 254 V CA -1.184 61.292 62.300 0.294 0.000 0.886 254 V CB 1.603 33.655 31.823 0.381 0.000 1.007 254 V HN 1.044 nan 8.190 nan 0.000 0.426 255 N N 3.874 122.691 118.700 0.195 0.000 2.678 255 N HA -0.226 4.542 4.740 0.045 0.000 0.268 255 N C 1.129 176.735 175.510 0.159 0.000 1.010 255 N CA 0.734 53.889 53.050 0.175 0.000 0.784 255 N CB -0.636 37.942 38.487 0.152 0.000 0.905 255 N HN 1.517 nan 8.380 nan 0.000 0.552 256 G N -2.359 106.552 108.800 0.186 0.000 2.184 256 G HA2 -0.310 3.677 3.960 0.045 0.000 0.264 256 G HA3 -0.310 3.677 3.960 0.045 0.000 0.264 256 G C 0.075 174.998 174.900 0.038 0.000 0.975 256 G CA 0.355 45.533 45.100 0.130 0.000 0.642 256 G HN 0.508 nan 8.290 nan 0.000 0.536 257 V N 0.461 120.382 119.914 0.012 0.000 2.555 257 V HA 0.671 4.818 4.120 0.045 0.000 0.302 257 V C 0.348 176.307 176.094 -0.226 0.000 1.038 257 V CA -0.954 61.226 62.300 -0.201 0.000 0.887 257 V CB 2.112 33.714 31.823 -0.368 0.000 0.991 257 V HN 0.239 nan 8.190 nan 0.000 0.434 258 V N 4.803 124.544 119.914 -0.288 0.000 2.350 258 V HA 0.449 4.596 4.120 0.045 0.000 0.276 258 V C -0.608 175.286 176.094 -0.334 0.000 1.028 258 V CA -0.294 61.931 62.300 -0.125 0.000 0.860 258 V CB 0.927 32.782 31.823 0.053 0.000 0.990 258 V HN 0.664 nan 8.190 nan 0.000 0.453 259 F N 3.691 123.691 119.950 0.082 0.000 2.391 259 F HA 0.728 5.283 4.527 0.047 0.000 0.359 259 F C 0.573 176.451 175.800 0.130 0.000 1.122 259 F CA -0.315 57.705 58.000 0.034 0.000 1.120 259 F CB 1.330 40.450 39.000 0.200 0.000 1.142 259 F HN 0.534 nan 8.300 nan 0.000 0.483 260 A N 4.799 127.656 122.820 0.062 0.000 2.371 260 A HA 0.760 5.107 4.320 0.045 0.000 0.311 260 A C -1.383 176.176 177.584 -0.043 0.000 1.068 260 A CA -0.692 51.408 52.037 0.105 0.000 0.744 260 A CB 1.315 20.369 19.000 0.089 0.000 1.239 260 A HN 0.802 nan 8.150 nan 0.000 0.435 261 L N 2.423 123.690 121.223 0.073 0.000 2.287 261 L HA 0.621 4.988 4.340 0.045 0.000 0.287 261 L C 0.646 177.566 176.870 0.083 0.000 1.022 261 L CA -0.487 54.365 54.840 0.020 0.000 0.814 261 L CB 1.470 43.619 42.059 0.150 0.000 1.217 261 L HN 0.932 nan 8.230 nan 0.000 0.420 262 A N 3.289 126.120 122.820 0.018 0.000 2.313 262 A HA 0.154 4.502 4.320 0.045 0.000 0.261 262 A C 0.512 178.110 177.584 0.024 0.000 1.090 262 A CA -0.198 51.856 52.037 0.028 0.000 0.807 262 A CB 0.241 19.183 19.000 -0.097 0.000 1.055 262 A HN 0.834 nan 8.150 nan 0.000 0.492 263 Y N 0.407 120.743 120.300 0.060 0.000 2.403 263 Y HA -0.150 4.428 4.550 0.047 0.000 0.291 263 Y C 1.499 177.426 175.900 0.045 0.000 1.143 263 Y CA 1.265 59.399 58.100 0.057 0.000 1.257 263 Y CB -0.461 38.030 38.460 0.051 0.000 0.984 263 Y HN 0.606 nan 8.280 nan 0.000 0.550 264 N N 0.620 118.885 118.700 -0.726 0.000 2.314 264 N HA 0.141 4.909 4.740 0.045 0.000 0.200 264 N C 1.337 176.722 175.510 -0.207 0.000 1.135 264 N CA 0.551 53.317 53.050 -0.474 0.000 0.835 264 N CB 0.109 38.216 38.487 -0.633 0.000 0.989 264 N HN 0.620 nan 8.380 nan 0.000 0.478 265 G N -0.078 108.643 108.800 -0.131 0.000 2.176 265 G HA2 -0.286 3.701 3.960 0.045 0.000 0.253 265 G HA3 -0.286 3.701 3.960 0.045 0.000 0.253 265 G C -0.535 174.325 174.900 -0.066 0.000 0.979 265 G CA -0.165 44.898 45.100 -0.060 0.000 0.641 265 G HN 0.473 nan 8.290 nan 0.000 0.530 266 N N 0.267 118.907 118.700 -0.099 0.000 2.470 266 N HA 0.480 5.247 4.740 0.045 0.000 0.268 266 N C -0.069 175.397 175.510 -0.073 0.000 1.136 266 N CA -0.189 52.817 53.050 -0.073 0.000 0.961 266 N CB 1.517 39.952 38.487 -0.086 0.000 1.067 266 N HN 0.373 nan 8.380 nan 0.000 0.468 267 L N 2.273 123.466 121.223 -0.051 0.000 2.289 267 L HA 0.533 4.900 4.340 0.045 0.000 0.285 267 L C -0.236 176.576 176.870 -0.097 0.000 1.049 267 L CA 0.122 54.902 54.840 -0.099 0.000 0.804 267 L CB 1.222 43.249 42.059 -0.053 0.000 1.195 267 L HN 0.451 nan 8.230 nan 0.000 0.428 268 T N 3.973 118.364 114.554 -0.272 0.000 2.909 268 T HA 0.811 5.189 4.350 0.045 0.000 0.299 268 T C -1.009 173.234 174.700 -0.763 0.000 1.073 268 T CA -0.404 61.421 62.100 -0.459 0.000 0.999 268 T CB 1.704 70.409 68.868 -0.272 0.000 1.098 268 T HN 0.788 nan 8.240 nan 0.000 0.477 269 A N 3.038 125.100 122.820 -1.262 0.000 2.318 269 A HA 0.876 5.223 4.320 0.045 0.000 0.324 269 A C -0.958 176.156 177.584 -0.784 0.000 1.170 269 A CA -0.613 50.681 52.037 -1.239 0.000 0.810 269 A CB 0.395 18.284 19.000 -1.852 0.000 1.198 269 A HN 0.775 nan 8.150 nan 0.000 0.484 270 L N 1.760 122.633 121.223 -0.583 0.000 2.381 270 L HA 0.374 4.742 4.340 0.045 0.000 0.268 270 L C -0.355 176.285 176.870 -0.383 0.000 0.997 270 L CA -1.020 53.557 54.840 -0.439 0.000 0.818 270 L CB 2.007 43.847 42.059 -0.365 0.000 1.310 270 L HN 0.735 nan 8.230 nan 0.000 0.416 271 D N 2.210 122.391 120.400 -0.365 0.000 2.382 271 D HA -0.025 4.642 4.640 0.045 0.000 0.259 271 D C 0.771 176.915 176.300 -0.260 0.000 1.224 271 D CA -0.112 53.721 54.000 -0.279 0.000 0.894 271 D CB 1.401 42.043 40.800 -0.262 0.000 1.127 271 D HN 0.460 nan 8.370 nan 0.000 0.487 272 L N 5.718 126.894 121.223 -0.078 0.000 2.079 272 L HA -0.131 4.237 4.340 0.045 0.000 0.210 272 L C 2.338 179.315 176.870 0.178 0.000 1.081 272 L CA 1.645 56.567 54.840 0.137 0.000 0.752 272 L CB -0.335 41.828 42.059 0.174 0.000 0.896 272 L HN 0.456 nan 8.230 nan 0.000 0.433 273 R N -1.144 119.355 120.500 -0.003 0.000 2.115 273 R HA -0.077 4.290 4.340 0.045 0.000 0.230 273 R C 1.864 178.151 176.300 -0.022 0.000 1.111 273 R CA 1.448 57.544 56.100 -0.007 0.000 0.976 273 R CB 0.024 30.273 30.300 -0.085 0.000 0.870 273 R HN 0.674 nan 8.270 nan 0.000 0.445 274 S N -3.373 112.165 115.700 -0.270 0.000 2.679 274 S HA 0.199 4.697 4.470 0.045 0.000 0.258 274 S C 1.089 175.096 174.600 -0.987 0.000 1.068 274 S CA 0.287 58.241 58.200 -0.410 0.000 1.115 274 S CB 1.380 64.420 63.200 -0.267 0.000 1.078 274 S HN 0.403 nan 8.310 nan 0.000 0.603 275 G N 1.449 109.329 108.800 -1.534 0.000 2.162 275 G HA2 -0.275 3.712 3.960 0.045 0.000 0.260 275 G HA3 -0.275 3.712 3.960 0.045 0.000 0.260 275 G C -0.163 174.177 174.900 -0.933 0.000 0.976 275 G CA 0.287 44.117 45.100 -2.116 0.000 0.655 275 G HN 0.630 nan 8.290 nan 0.000 0.533 276 Q N -0.099 119.341 119.800 -0.601 0.000 2.313 276 Q HA 0.476 4.843 4.340 0.045 0.000 0.266 276 Q C 1.029 176.828 176.000 -0.334 0.000 0.989 276 Q CA -0.349 55.232 55.803 -0.370 0.000 0.890 276 Q CB 0.964 29.545 28.738 -0.261 0.000 1.200 276 Q HN 0.517 nan 8.270 nan 0.000 0.396 277 I N 3.440 123.849 120.570 -0.268 0.000 2.741 277 I HA -0.206 3.991 4.170 0.045 0.000 0.288 277 I C 1.110 177.098 176.117 -0.216 0.000 1.192 277 I CA 0.635 61.785 61.300 -0.250 0.000 1.426 277 I CB 0.352 38.246 38.000 -0.177 0.000 1.367 277 I HN 0.722 nan 8.210 nan 0.000 0.563 278 M N 6.380 125.809 119.600 -0.285 0.000 2.412 278 M HA 0.121 4.628 4.480 0.045 0.000 0.263 278 M C 0.277 176.570 176.300 -0.011 0.000 1.122 278 M CA 1.254 56.448 55.300 -0.176 0.000 1.179 278 M CB 0.212 32.674 32.600 -0.230 0.000 1.335 278 M HN 0.661 nan 8.290 nan 0.000 0.465 279 W N -0.819 120.427 121.300 -0.091 0.000 2.988 279 W HA 0.665 5.356 4.660 0.052 0.000 0.355 279 W C -1.803 174.674 176.519 -0.069 0.000 1.233 279 W CA -0.932 56.372 57.345 -0.069 0.000 1.176 279 W CB 1.248 30.677 29.460 -0.052 0.000 1.477 279 W HN -0.214 nan 8.180 nan 0.000 0.582 280 K N 1.538 122.183 120.400 0.408 0.000 2.525 280 K HA 0.453 4.800 4.320 0.045 0.000 0.254 280 K C -1.180 175.592 176.600 0.287 0.000 0.934 280 K CA -0.662 55.770 56.287 0.242 0.000 0.802 280 K CB 1.932 34.466 32.500 0.056 0.000 1.295 280 K HN 0.465 nan 8.250 nan 0.000 0.433 281 R N 3.026 123.678 120.500 0.253 0.000 2.476 281 R HA 0.204 4.571 4.340 0.045 0.000 0.305 281 R C -0.906 175.424 176.300 0.050 0.000 0.965 281 R CA -0.653 55.523 56.100 0.126 0.000 0.867 281 R CB 1.585 31.951 30.300 0.109 0.000 1.176 281 R HN 0.698 nan 8.270 nan 0.000 0.447 282 E N 3.937 124.146 120.200 0.015 0.000 1.802 282 E HA 0.093 4.470 4.350 0.045 0.000 0.265 282 E C 0.805 177.395 176.600 -0.016 0.000 1.168 282 E CA -0.046 56.347 56.400 -0.011 0.000 1.033 282 E CB 0.329 30.020 29.700 -0.015 0.000 1.095 282 E HN 0.396 nan 8.360 nan 0.000 0.436 283 L N 0.929 122.141 121.223 -0.018 0.000 2.395 283 L HA 0.008 4.375 4.340 0.045 0.000 0.218 283 L C 1.719 178.578 176.870 -0.018 0.000 1.130 283 L CA 0.704 55.532 54.840 -0.020 0.000 0.826 283 L CB -0.315 41.732 42.059 -0.019 0.000 0.941 283 L HN 0.807 nan 8.230 nan 0.000 0.451 284 G N 0.339 109.124 108.800 -0.024 0.000 2.812 284 G HA2 -0.324 3.663 3.960 0.045 0.000 0.219 284 G HA3 -0.324 3.663 3.960 0.045 0.000 0.219 284 G C 0.482 175.374 174.900 -0.014 0.000 1.275 284 G CA 0.264 45.352 45.100 -0.020 0.000 0.769 284 G HN 0.496 nan 8.290 nan 0.000 0.527 285 S N -0.700 115.000 115.700 -0.000 0.000 2.479 285 S HA 0.608 5.105 4.470 0.045 0.000 0.169 285 S C -0.818 173.800 174.600 0.030 0.000 1.181 285 S CA 0.043 58.253 58.200 0.017 0.000 1.169 285 S CB 1.041 64.256 63.200 0.025 0.000 1.384 285 S HN 1.231 nan 8.310 nan 0.000 0.412 286 V N 3.167 123.103 119.914 0.037 0.000 2.483 286 V HA 0.490 4.637 4.120 0.045 0.000 0.295 286 V C 0.535 176.686 176.094 0.094 0.000 1.035 286 V CA -0.785 61.552 62.300 0.062 0.000 0.896 286 V CB 1.719 33.578 31.823 0.060 0.000 0.986 286 V HN 0.725 nan 8.190 nan 0.000 0.447 287 N N 1.641 120.406 118.700 0.108 0.000 2.368 287 N HA 0.099 4.866 4.740 0.045 0.000 0.178 287 N C -0.038 175.569 175.510 0.161 0.000 1.021 287 N CA 0.762 53.887 53.050 0.125 0.000 0.875 287 N CB 0.396 38.949 38.487 0.111 0.000 1.020 287 N HN 0.712 nan 8.380 nan 0.000 0.433 288 D N -1.024 119.482 120.400 0.176 0.000 2.661 288 D HA 0.299 4.966 4.640 0.045 0.000 0.228 288 D C -1.062 175.408 176.300 0.283 0.000 1.210 288 D CA -0.450 53.665 54.000 0.193 0.000 0.826 288 D CB 2.245 43.111 40.800 0.109 0.000 1.542 288 D HN 0.027 nan 8.370 nan 0.000 0.447 289 F N -0.343 119.646 119.950 0.065 0.000 2.631 289 F HA 0.718 5.271 4.527 0.043 0.000 0.308 289 F C -1.425 174.410 175.800 0.059 0.000 1.097 289 F CA -1.060 56.974 58.000 0.058 0.000 0.952 289 F CB 1.286 40.312 39.000 0.044 0.000 1.307 289 F HN 0.306 nan 8.300 nan 0.000 0.450 290 I N 0.677 121.238 120.570 -0.015 0.000 3.108 290 I HA 0.927 5.124 4.170 0.045 0.000 0.312 290 I C -1.652 174.504 176.117 0.065 0.000 1.095 290 I CA -1.489 59.738 61.300 -0.121 0.000 1.000 290 I CB 2.226 40.220 38.000 -0.011 0.000 1.229 290 I HN 0.558 nan 8.210 nan 0.000 0.454 291 V N 1.483 121.389 119.914 -0.013 0.000 2.823 291 V HA 0.611 4.759 4.120 0.045 0.000 0.312 291 V C -1.071 175.024 176.094 0.002 0.000 1.072 291 V CA -0.336 61.915 62.300 -0.082 0.000 0.937 291 V CB 1.843 33.478 31.823 -0.313 0.000 1.013 291 V HN 0.875 nan 8.190 nan 0.000 0.430 292 D N 1.607 122.013 120.400 0.010 0.000 2.614 292 D HA 0.439 5.107 4.640 0.045 0.000 0.203 292 D C 0.539 176.878 176.300 0.066 0.000 1.312 292 D CA 0.744 54.796 54.000 0.088 0.000 0.889 292 D CB 2.084 43.011 40.800 0.211 0.000 1.615 292 D HN 0.884 nan 8.370 nan 0.000 0.567 293 G N 4.889 113.723 108.800 0.058 0.000 2.815 293 G HA2 -0.390 3.597 3.960 0.045 0.000 0.326 293 G HA3 -0.390 3.597 3.960 0.045 0.000 0.326 293 G C 0.683 175.601 174.900 0.030 0.000 1.191 293 G CA 0.870 46.002 45.100 0.054 0.000 0.965 293 G HN 0.601 nan 8.290 nan 0.000 0.564 294 N N 0.736 119.443 118.700 0.011 0.000 2.177 294 N HA 0.302 5.069 4.740 0.045 0.000 0.218 294 N C 0.511 175.963 175.510 -0.097 0.000 1.182 294 N CA -0.186 52.853 53.050 -0.018 0.000 0.882 294 N CB 0.711 39.197 38.487 -0.001 0.000 1.052 294 N HN 0.308 nan 8.380 nan 0.000 0.519 295 R N 0.646 121.045 120.500 -0.169 0.000 2.803 295 R HA 0.541 4.908 4.340 0.045 0.000 0.276 295 R C -1.013 174.969 176.300 -0.531 0.000 0.978 295 R CA -0.676 55.180 56.100 -0.407 0.000 0.939 295 R CB 2.270 32.212 30.300 -0.597 0.000 1.179 295 R HN -0.038 nan 8.270 nan 0.000 0.472 296 I N 2.647 122.873 120.570 -0.575 0.000 2.406 296 I HA 0.300 4.497 4.170 0.045 0.000 0.290 296 I C -1.079 174.709 176.117 -0.547 0.000 0.999 296 I CA -0.765 60.281 61.300 -0.423 0.000 1.124 296 I CB 1.188 39.065 38.000 -0.205 0.000 1.289 296 I HN 0.415 nan 8.210 nan 0.000 0.441 297 Y N 6.634 126.920 120.300 -0.023 0.000 2.331 297 Y HA 0.597 5.170 4.550 0.038 0.000 0.338 297 Y C -0.301 175.617 175.900 0.029 0.000 0.976 297 Y CA -0.698 57.373 58.100 -0.048 0.000 1.137 297 Y CB 1.082 39.549 38.460 0.012 0.000 1.172 297 Y HN 0.301 nan 8.280 nan 0.000 0.478 298 L N 3.907 125.192 121.223 0.103 0.000 2.346 298 L HA 0.805 5.172 4.340 0.045 0.000 0.274 298 L C -0.842 176.089 176.870 0.102 0.000 1.007 298 L CA -1.196 53.714 54.840 0.117 0.000 0.818 298 L CB 1.814 43.897 42.059 0.041 0.000 1.284 298 L HN 0.260 nan 8.230 nan 0.000 0.424 299 V N 0.596 120.580 119.914 0.116 0.000 2.448 299 V HA 0.330 4.477 4.120 0.045 0.000 0.295 299 V C -0.511 175.632 176.094 0.081 0.000 1.025 299 V CA -0.771 61.586 62.300 0.095 0.000 0.859 299 V CB 1.620 33.502 31.823 0.099 0.000 0.988 299 V HN 0.844 nan 8.190 nan 0.000 0.431 300 D N 2.816 123.249 120.400 0.055 0.000 2.423 300 D HA 0.109 4.777 4.640 0.045 0.000 0.255 300 D C 1.061 177.390 176.300 0.048 0.000 1.174 300 D CA -0.539 53.487 54.000 0.045 0.000 1.008 300 D CB 0.953 41.767 40.800 0.022 0.000 1.101 300 D HN 0.520 nan 8.370 nan 0.000 0.516 301 Q N -0.530 119.300 119.800 0.049 0.000 2.181 301 Q HA -0.184 4.184 4.340 0.045 0.000 0.205 301 Q C 0.349 176.386 176.000 0.062 0.000 0.980 301 Q CA 1.309 57.149 55.803 0.061 0.000 0.862 301 Q CB -0.051 28.724 28.738 0.061 0.000 0.905 301 Q HN 0.390 nan 8.270 nan 0.000 0.429 302 N N 0.975 119.688 118.700 0.022 0.000 2.314 302 N HA 0.000 4.767 4.740 0.045 0.000 0.200 302 N C -0.891 174.538 175.510 -0.135 0.000 1.135 302 N CA 0.614 53.629 53.050 -0.059 0.000 0.835 302 N CB 0.570 38.971 38.487 -0.144 0.000 0.989 302 N HN 0.230 nan 8.380 nan 0.000 0.478 303 D N -0.373 120.010 120.400 -0.028 0.000 3.017 303 D HA -0.190 4.477 4.640 0.045 0.000 0.220 303 D C 0.109 176.402 176.300 -0.012 0.000 1.141 303 D CA 0.462 54.458 54.000 -0.007 0.000 0.848 303 D CB -1.035 39.764 40.800 -0.001 0.000 1.102 303 D HN 0.391 nan 8.370 nan 0.000 0.427 304 R N 0.679 121.171 120.500 -0.012 0.000 2.349 304 R HA 0.463 4.830 4.340 0.045 0.000 0.299 304 R C -0.310 176.024 176.300 0.057 0.000 1.027 304 R CA -0.424 55.684 56.100 0.013 0.000 0.958 304 R CB 1.114 31.410 30.300 -0.006 0.000 1.047 304 R HN -0.133 nan 8.270 nan 0.000 0.468 305 V N 5.690 125.670 119.914 0.109 0.000 2.547 305 V HA 0.516 4.663 4.120 0.045 0.000 0.299 305 V C 0.169 176.352 176.094 0.148 0.000 1.040 305 V CA -0.633 61.768 62.300 0.168 0.000 0.913 305 V CB 1.716 33.705 31.823 0.277 0.000 0.992 305 V HN 0.824 nan 8.190 nan 0.000 0.449 306 M N 2.727 122.296 119.600 -0.051 0.000 2.484 306 M HA 0.763 5.270 4.480 0.045 0.000 0.289 306 M C -0.910 174.960 176.300 -0.717 0.000 1.206 306 M CA -0.499 54.590 55.300 -0.352 0.000 0.892 306 M CB 2.644 35.124 32.600 -0.200 0.000 1.712 306 M HN 0.734 nan 8.290 nan 0.000 0.462 307 A N 3.199 125.295 122.820 -1.206 0.000 2.355 307 A HA 0.934 5.281 4.320 0.045 0.000 0.317 307 A C -1.380 175.808 177.584 -0.660 0.000 1.094 307 A CA -0.620 50.807 52.037 -1.016 0.000 0.764 307 A CB 1.152 19.343 19.000 -1.348 0.000 1.230 307 A HN 0.824 nan 8.150 nan 0.000 0.448 308 L N 1.182 122.109 121.223 -0.493 0.000 2.319 308 L HA 0.585 4.953 4.340 0.045 0.000 0.267 308 L C 0.896 177.573 176.870 -0.322 0.000 1.011 308 L CA -0.992 53.637 54.840 -0.352 0.000 0.818 308 L CB 2.226 44.114 42.059 -0.284 0.000 1.316 308 L HN 0.893 nan 8.230 nan 0.000 0.432 309 T N -2.075 112.326 114.554 -0.254 0.000 2.855 309 T HA 0.046 4.424 4.350 0.045 0.000 0.314 309 T C 1.103 175.686 174.700 -0.194 0.000 1.077 309 T CA -0.414 61.564 62.100 -0.203 0.000 1.095 309 T CB 0.970 69.735 68.868 -0.171 0.000 0.987 309 T HN 0.488 nan 8.240 nan 0.000 0.546 310 I N 1.430 121.932 120.570 -0.113 0.000 2.315 310 I HA -0.175 4.023 4.170 0.045 0.000 0.251 310 I C 1.676 177.847 176.117 0.089 0.000 1.125 310 I CA 1.679 62.979 61.300 -0.001 0.000 1.392 310 I CB -0.489 37.556 38.000 0.077 0.000 1.065 310 I HN 0.860 nan 8.210 nan 0.000 0.424 311 D N -0.528 119.784 120.400 -0.146 0.000 2.328 311 D HA 0.141 4.808 4.640 0.045 0.000 0.226 311 D C 1.703 177.224 176.300 -1.299 0.000 1.066 311 D CA 0.638 54.339 54.000 -0.498 0.000 0.861 311 D CB -0.720 39.854 40.800 -0.376 0.000 0.912 311 D HN 0.377 nan 8.370 nan 0.000 0.521 312 G N -0.111 108.194 108.800 -0.826 0.000 2.180 312 G HA2 -0.292 3.695 3.960 0.045 0.000 0.263 312 G HA3 -0.292 3.695 3.960 0.045 0.000 0.263 312 G C 1.093 175.648 174.900 -0.575 0.000 0.989 312 G CA 0.474 45.108 45.100 -0.777 0.000 0.692 312 G HN 0.660 nan 8.290 nan 0.000 0.526 313 G N -1.465 107.043 108.800 -0.487 0.000 2.492 313 G HA2 0.388 4.375 3.960 0.045 0.000 0.214 313 G HA3 0.388 4.375 3.960 0.045 0.000 0.214 313 G C 0.478 175.244 174.900 -0.222 0.000 1.147 313 G CA 1.032 45.933 45.100 -0.333 0.000 0.809 313 G HN 0.938 nan 8.290 nan 0.000 0.533 314 V N 0.634 120.422 119.914 -0.210 0.000 2.656 314 V HA 0.413 4.560 4.120 0.045 0.000 0.307 314 V C -0.446 175.547 176.094 -0.168 0.000 1.051 314 V CA -0.623 61.584 62.300 -0.156 0.000 0.893 314 V CB 2.135 33.885 31.823 -0.123 0.000 0.999 314 V HN 0.038 nan 8.190 nan 0.000 0.426 315 T N 6.252 120.722 114.554 -0.139 0.000 2.723 315 T HA 0.353 4.731 4.350 0.045 0.000 0.297 315 T C 1.193 175.816 174.700 -0.129 0.000 0.925 315 T CA -0.082 61.927 62.100 -0.152 0.000 1.030 315 T CB 0.550 69.352 68.868 -0.111 0.000 0.905 315 T HN 0.425 nan 8.240 nan 0.000 0.502 316 L N 2.731 123.834 121.223 -0.202 0.000 2.068 316 L HA 0.282 4.649 4.340 0.045 0.000 0.204 316 L C 0.846 177.747 176.870 0.051 0.000 1.076 316 L CA 0.652 55.425 54.840 -0.112 0.000 0.753 316 L CB 0.073 42.023 42.059 -0.182 0.000 0.910 316 L HN 0.693 nan 8.230 nan 0.000 0.439 317 W N -1.311 119.975 121.300 -0.023 0.000 3.059 317 W HA 0.489 5.134 4.660 -0.026 0.000 0.329 317 W C -1.168 175.337 176.519 -0.023 0.000 1.246 317 W CA -0.763 56.568 57.345 -0.023 0.000 1.190 317 W CB 0.680 30.128 29.460 -0.020 0.000 1.423 317 W HN -0.193 nan 8.180 nan 0.000 0.571 318 T N -0.351 114.475 114.554 0.453 0.000 2.906 318 T HA 0.571 4.948 4.350 0.045 0.000 0.295 318 T C -1.292 173.619 174.700 0.351 0.000 1.075 318 T CA -0.661 61.645 62.100 0.344 0.000 1.005 318 T CB 2.723 71.664 68.868 0.122 0.000 1.136 318 T HN 0.533 nan 8.240 nan 0.000 0.498 319 Q N 0.462 120.414 119.800 0.252 0.000 2.269 319 Q HA 0.600 4.967 4.340 0.045 0.000 0.263 319 Q C -0.647 175.381 176.000 0.047 0.000 0.983 319 Q CA -0.412 55.417 55.803 0.045 0.000 0.777 319 Q CB 1.765 30.444 28.738 -0.099 0.000 1.273 319 Q HN 0.689 nan 8.270 nan 0.000 0.440 320 S N 2.857 118.573 115.700 0.025 0.000 2.559 320 S HA 0.093 4.590 4.470 0.045 0.000 0.226 320 S C 0.107 174.729 174.600 0.037 0.000 1.000 320 S CA -0.193 58.023 58.200 0.026 0.000 0.948 320 S CB 0.376 63.586 63.200 0.017 0.000 0.870 320 S HN 0.638 nan 8.310 nan 0.000 0.497 321 D N 1.724 122.180 120.400 0.094 0.000 2.347 321 D HA 0.096 4.764 4.640 0.045 0.000 0.215 321 D C 0.928 177.264 176.300 0.060 0.000 0.976 321 D CA 0.626 54.700 54.000 0.125 0.000 0.884 321 D CB 0.098 41.074 40.800 0.293 0.000 0.915 321 D HN 0.369 nan 8.370 nan 0.000 0.526 322 L N 0.499 121.750 121.223 0.047 0.000 2.791 322 L HA 0.170 4.537 4.340 0.045 0.000 0.239 322 L C 0.116 176.962 176.870 -0.040 0.000 1.203 322 L CA -0.560 54.255 54.840 -0.042 0.000 1.002 322 L CB 0.218 42.236 42.059 -0.069 0.000 1.295 322 L HN -0.109 nan 8.230 nan 0.000 0.504 323 L N 1.681 122.870 121.223 -0.057 0.000 2.615 323 L HA -0.037 4.330 4.340 0.045 0.000 0.271 323 L C 0.940 177.742 176.870 -0.113 0.000 1.183 323 L CA 1.123 55.854 54.840 -0.182 0.000 0.933 323 L CB -0.825 41.111 42.059 -0.206 0.000 1.199 323 L HN 0.299 nan 8.230 nan 0.000 0.487 324 H N 2.297 121.386 119.070 0.031 0.000 3.642 324 H HA -0.170 4.417 4.556 0.051 0.000 0.185 324 H C 1.411 176.762 175.328 0.038 0.000 0.992 324 H CA 1.206 57.274 56.048 0.033 0.000 1.216 324 H CB -0.768 29.010 29.762 0.027 0.000 1.055 324 H HN 0.673 nan 8.280 nan 0.000 0.351 325 R N 1.090 121.658 120.500 0.112 0.000 2.323 325 R HA 0.229 4.597 4.340 0.045 0.000 0.198 325 R C 0.635 177.005 176.300 0.116 0.000 0.988 325 R CA 0.467 56.627 56.100 0.100 0.000 1.041 325 R CB 0.334 30.671 30.300 0.061 0.000 0.926 325 R HN 0.207 nan 8.270 nan 0.000 0.476 326 L N 1.432 122.724 121.223 0.116 0.000 3.425 326 L HA -0.193 4.174 4.340 0.045 0.000 0.686 326 L C -0.645 176.305 176.870 0.132 0.000 1.147 326 L CA 0.002 54.916 54.840 0.123 0.000 1.187 326 L CB -1.382 40.751 42.059 0.124 0.000 1.670 326 L HN 0.185 nan 8.230 nan 0.000 0.874 327 L N 0.555 121.848 121.223 0.117 0.000 2.418 327 L HA 0.486 4.853 4.340 0.045 0.000 0.265 327 L C 1.402 178.342 176.870 0.117 0.000 1.143 327 L CA -0.208 54.703 54.840 0.118 0.000 0.809 327 L CB 1.153 43.267 42.059 0.092 0.000 1.124 327 L HN 0.525 nan 8.230 nan 0.000 0.456 328 T N -1.124 113.493 114.554 0.105 0.000 2.667 328 T HA 0.146 4.523 4.350 0.045 0.000 0.305 328 T C 0.532 175.264 174.700 0.053 0.000 1.022 328 T CA -0.656 61.491 62.100 0.078 0.000 0.995 328 T CB 0.671 69.557 68.868 0.031 0.000 1.026 328 T HN 0.708 nan 8.240 nan 0.000 0.527 329 S N 1.318 117.038 115.700 0.033 0.000 2.579 329 S HA 0.373 4.871 4.470 0.045 0.000 0.275 329 S C -2.328 172.258 174.600 -0.023 0.000 1.345 329 S CA -1.113 57.095 58.200 0.015 0.000 1.031 329 S CB -0.077 63.119 63.200 -0.006 0.000 0.892 329 S HN 0.808 nan 8.310 nan 0.000 0.529 330 P HA 0.474 nan 4.420 nan 0.000 0.279 330 P C -0.971 176.279 177.300 -0.082 0.000 1.252 330 P CA -0.626 62.447 63.100 -0.044 0.000 0.811 330 P CB 1.268 32.968 31.700 0.000 0.000 1.035 331 V N 2.560 122.403 119.914 -0.118 0.000 2.876 331 V HA 0.380 4.528 4.120 0.045 0.000 0.312 331 V C -0.770 175.266 176.094 -0.096 0.000 1.085 331 V CA -1.314 60.919 62.300 -0.110 0.000 0.945 331 V CB 2.146 33.884 31.823 -0.141 0.000 1.017 331 V HN 0.393 nan 8.190 nan 0.000 0.428 332 L N 5.637 126.829 121.223 -0.053 0.000 2.265 332 L HA 0.526 4.894 4.340 0.045 0.000 0.288 332 L C -1.600 175.318 176.870 0.081 0.000 1.058 332 L CA -0.363 54.458 54.840 -0.032 0.000 0.809 332 L CB 0.858 42.901 42.059 -0.026 0.000 1.179 332 L HN 0.814 nan 8.230 nan 0.000 0.429 333 Y N 5.335 125.588 120.300 -0.078 0.000 2.361 333 Y HA 0.233 4.809 4.550 0.044 0.000 0.328 333 Y C 0.315 176.238 175.900 0.037 0.000 1.044 333 Y CA -1.192 56.885 58.100 -0.038 0.000 1.085 333 Y CB 0.961 39.365 38.460 -0.093 0.000 1.194 333 Y HN 0.736 nan 8.280 nan 0.000 0.438 334 N N 3.985 122.373 118.700 -0.519 0.000 2.735 334 N HA -0.183 4.584 4.740 0.045 0.000 0.248 334 N C 0.798 176.202 175.510 -0.175 0.000 1.083 334 N CA 2.183 54.956 53.050 -0.462 0.000 0.703 334 N CB -1.126 36.954 38.487 -0.679 0.000 1.005 334 N HN 1.612 nan 8.380 nan 0.000 0.550 335 G N -2.159 106.589 108.800 -0.087 0.000 2.199 335 G HA2 -0.328 3.659 3.960 0.045 0.000 0.254 335 G HA3 -0.328 3.659 3.960 0.045 0.000 0.254 335 G C 0.018 174.933 174.900 0.024 0.000 0.982 335 G CA 0.380 45.467 45.100 -0.021 0.000 0.632 335 G HN 0.696 nan 8.290 nan 0.000 0.529 336 N N -0.730 118.007 118.700 0.061 0.000 2.404 336 N HA 0.697 5.464 4.740 0.045 0.000 0.297 336 N C -0.852 174.668 175.510 0.017 0.000 1.163 336 N CA -0.817 52.300 53.050 0.111 0.000 0.864 336 N CB 2.010 40.700 38.487 0.340 0.000 1.247 336 N HN 0.153 nan 8.380 nan 0.000 0.510 337 L N 1.828 123.028 121.223 -0.038 0.000 2.265 337 L HA 0.478 4.845 4.340 0.045 0.000 0.288 337 L C -1.237 175.583 176.870 -0.085 0.000 1.058 337 L CA -0.395 54.372 54.840 -0.120 0.000 0.809 337 L CB 0.857 42.813 42.059 -0.172 0.000 1.179 337 L HN 0.282 nan 8.230 nan 0.000 0.429 338 V N 5.778 125.580 119.914 -0.187 0.000 2.459 338 V HA 0.685 4.832 4.120 0.045 0.000 0.295 338 V C -0.483 175.466 176.094 -0.243 0.000 1.029 338 V CA -0.599 61.489 62.300 -0.354 0.000 0.874 338 V CB 1.888 33.295 31.823 -0.693 0.000 0.985 338 V HN 0.602 nan 8.190 nan 0.000 0.438 339 V N 1.615 121.428 119.914 -0.168 0.000 2.876 339 V HA 1.042 5.190 4.120 0.045 0.000 0.312 339 V C 0.161 176.211 176.094 -0.074 0.000 1.085 339 V CA -0.412 61.838 62.300 -0.084 0.000 0.945 339 V CB 1.599 33.446 31.823 0.039 0.000 1.017 339 V HN 0.910 nan 8.190 nan 0.000 0.428 340 G N 1.726 110.462 108.800 -0.106 0.000 2.491 340 G HA2 0.763 4.751 3.960 0.045 0.000 0.327 340 G HA3 0.763 4.751 3.960 0.045 0.000 0.327 340 G C -1.339 173.671 174.900 0.183 0.000 1.189 340 G CA -0.113 44.944 45.100 -0.072 0.000 0.956 340 G HN 1.145 nan 8.290 nan 0.000 0.491 341 D N -2.852 117.746 120.400 0.330 0.000 2.614 341 D HA 0.362 5.029 4.640 0.045 0.000 0.264 341 D C 1.236 177.712 176.300 0.293 0.000 1.092 341 D CA 0.009 54.188 54.000 0.298 0.000 1.071 341 D CB 0.917 41.899 40.800 0.303 0.000 1.443 341 D HN 0.360 nan 8.370 nan 0.000 0.528 342 S N -0.883 114.939 115.700 0.202 0.000 2.474 342 S HA -0.138 4.359 4.470 0.045 0.000 0.235 342 S C 0.949 175.613 174.600 0.106 0.000 0.997 342 S CA 0.734 59.015 58.200 0.135 0.000 0.949 342 S CB -0.508 62.758 63.200 0.110 0.000 0.766 342 S HN 0.499 nan 8.310 nan 0.000 0.517 343 E N 1.070 121.378 120.200 0.179 0.000 2.489 343 E HA 0.358 4.735 4.350 0.045 0.000 0.193 343 E C 1.208 177.884 176.600 0.126 0.000 1.057 343 E CA 0.467 56.980 56.400 0.187 0.000 0.866 343 E CB -0.165 29.714 29.700 0.298 0.000 0.916 343 E HN 0.643 nan 8.360 nan 0.000 0.500 344 G N -0.051 108.804 108.800 0.091 0.000 2.131 344 G HA2 -0.289 3.698 3.960 0.045 0.000 0.223 344 G HA3 -0.289 3.698 3.960 0.045 0.000 0.223 344 G C -0.466 174.433 174.900 -0.001 0.000 0.990 344 G CA -0.356 44.682 45.100 -0.104 0.000 0.671 344 G HN 0.245 nan 8.290 nan 0.000 0.521 345 Y N -0.596 119.803 120.300 0.165 0.000 2.387 345 Y HA 0.702 5.281 4.550 0.048 0.000 0.330 345 Y C 0.969 176.762 175.900 -0.179 0.000 1.133 345 Y CA -0.921 57.148 58.100 -0.052 0.000 1.152 345 Y CB 1.323 39.645 38.460 -0.231 0.000 1.215 345 Y HN 0.096 nan 8.280 nan 0.000 0.466 346 L N 4.178 125.301 121.223 -0.166 0.000 2.309 346 L HA 0.422 4.789 4.340 0.045 0.000 0.282 346 L C -0.589 176.070 176.870 -0.351 0.000 1.036 346 L CA -0.638 54.034 54.840 -0.279 0.000 0.806 346 L CB 0.858 42.784 42.059 -0.222 0.000 1.220 346 L HN 0.610 nan 8.230 nan 0.000 0.429 347 H N 1.901 120.954 119.070 -0.029 0.000 2.529 347 H HA 0.241 4.826 4.556 0.049 0.000 0.348 347 H C -1.500 173.863 175.328 0.057 0.000 1.079 347 H CA -0.598 55.502 56.048 0.087 0.000 1.198 347 H CB 1.483 31.269 29.762 0.039 0.000 1.521 347 H HN 0.465 nan 8.280 nan 0.000 0.514 348 W N 3.544 124.965 121.300 0.203 0.000 2.429 348 W HA 0.524 5.209 4.660 0.041 0.000 0.314 348 W C -0.179 176.466 176.519 0.210 0.000 1.062 348 W CA -0.527 56.932 57.345 0.191 0.000 1.211 348 W CB 0.769 30.351 29.460 0.202 0.000 1.305 348 W HN 0.337 nan 8.180 nan 0.000 0.476 349 I N 3.790 124.531 120.570 0.285 0.000 2.436 349 I HA 0.130 4.327 4.170 0.045 0.000 0.289 349 I C 0.254 176.361 176.117 -0.016 0.000 1.010 349 I CA -1.171 60.166 61.300 0.062 0.000 1.098 349 I CB 1.274 39.236 38.000 -0.064 0.000 1.266 349 I HN 0.322 nan 8.210 nan 0.000 0.434 350 N N 5.205 123.850 118.700 -0.091 0.000 2.374 350 N HA -0.050 4.718 4.740 0.045 0.000 0.269 350 N C 1.024 176.424 175.510 -0.183 0.000 1.310 350 N CA 0.168 53.154 53.050 -0.106 0.000 0.877 350 N CB 1.365 39.767 38.487 -0.141 0.000 1.096 350 N HN 0.565 nan 8.380 nan 0.000 0.484 351 V N 1.237 121.149 119.914 -0.004 0.000 3.305 351 V HA 0.006 4.153 4.120 0.045 0.000 0.269 351 V C 1.627 177.932 176.094 0.353 0.000 1.157 351 V CA 1.031 63.460 62.300 0.214 0.000 1.157 351 V CB -0.250 31.690 31.823 0.194 0.000 0.772 351 V HN 0.432 nan 8.190 nan 0.000 0.498 352 E N 2.189 122.450 120.200 0.101 0.000 2.060 352 E HA -0.062 4.315 4.350 0.045 0.000 0.189 352 E C 1.510 178.137 176.600 0.044 0.000 0.974 352 E CA 1.692 58.164 56.400 0.120 0.000 0.808 352 E CB -0.058 29.667 29.700 0.042 0.000 0.768 352 E HN 1.000 nan 8.360 nan 0.000 0.453 353 D N -2.498 117.705 120.400 -0.329 0.000 2.539 353 D HA 0.151 4.819 4.640 0.045 0.000 0.232 353 D C 1.118 176.786 176.300 -1.054 0.000 1.256 353 D CA 0.532 54.261 54.000 -0.452 0.000 0.810 353 D CB 0.224 40.901 40.800 -0.205 0.000 1.090 353 D HN 0.151 nan 8.370 nan 0.000 0.519 354 G N 1.057 108.789 108.800 -1.779 0.000 2.175 354 G HA2 -0.365 3.622 3.960 0.045 0.000 0.265 354 G HA3 -0.365 3.622 3.960 0.045 0.000 0.265 354 G C 0.245 174.520 174.900 -1.041 0.000 0.979 354 G CA 0.194 44.013 45.100 -2.135 0.000 0.663 354 G HN 0.447 nan 8.290 nan 0.000 0.533 355 R N -0.818 119.274 120.500 -0.681 0.000 2.582 355 R HA 0.457 4.824 4.340 0.045 0.000 0.271 355 R C 0.128 176.187 176.300 -0.401 0.000 1.078 355 R CA -0.447 55.362 56.100 -0.484 0.000 1.127 355 R CB 0.325 30.471 30.300 -0.257 0.000 1.038 355 R HN 0.101 nan 8.270 nan 0.000 0.500 356 F N 0.790 120.680 119.950 -0.101 0.000 2.484 356 F HA 0.005 4.572 4.527 0.066 0.000 0.360 356 F C 1.534 177.309 175.800 -0.041 0.000 1.101 356 F CA -0.289 57.689 58.000 -0.036 0.000 1.251 356 F CB 0.752 39.749 39.000 -0.005 0.000 1.132 356 F HN 0.323 nan 8.300 nan 0.000 0.570 357 V N -0.429 119.594 119.914 0.181 0.000 3.502 357 V HA 0.792 4.939 4.120 0.045 0.000 0.288 357 V C 0.207 176.175 176.094 -0.210 0.000 1.461 357 V CA 0.370 62.683 62.300 0.022 0.000 1.029 357 V CB -0.229 31.646 31.823 0.087 0.000 0.843 357 V HN 0.865 nan 8.190 nan 0.000 0.438 358 A N 0.185 122.926 122.820 -0.132 0.000 2.590 358 A HA 0.734 5.081 4.320 0.045 0.000 0.296 358 A C -1.234 176.328 177.584 -0.037 0.000 1.050 358 A CA -0.280 51.519 52.037 -0.396 0.000 0.697 358 A CB 1.608 19.863 19.000 -1.243 0.000 1.277 358 A HN 0.464 nan 8.150 nan 0.000 0.411 359 Q N 0.807 120.545 119.800 -0.103 0.000 2.345 359 Q HA 0.712 5.079 4.340 0.045 0.000 0.275 359 Q C -1.535 174.459 176.000 -0.009 0.000 1.063 359 Q CA -0.456 55.329 55.803 -0.030 0.000 0.819 359 Q CB 2.046 30.721 28.738 -0.106 0.000 1.356 359 Q HN 0.828 nan 8.270 nan 0.000 0.418 360 Q N 2.825 122.660 119.800 0.058 0.000 2.280 360 Q HA 0.270 4.637 4.340 0.045 0.000 0.259 360 Q C -1.845 174.144 176.000 -0.019 0.000 0.964 360 Q CA -0.741 55.090 55.803 0.048 0.000 0.844 360 Q CB 1.662 30.447 28.738 0.078 0.000 1.334 360 Q HN 0.456 nan 8.270 nan 0.000 0.423 361 K N 3.261 123.570 120.400 -0.153 0.000 2.310 361 K HA 0.245 4.592 4.320 0.045 0.000 0.290 361 K C -0.540 175.873 176.600 -0.312 0.000 1.077 361 K CA 0.212 56.166 56.287 -0.555 0.000 0.922 361 K CB 0.711 32.874 32.500 -0.561 0.000 1.057 361 K HN 0.475 nan 8.250 nan 0.000 0.479 362 V N 2.214 121.959 119.914 -0.282 0.000 2.599 362 V HA 0.189 4.336 4.120 0.045 0.000 0.237 362 V C 0.149 176.040 176.094 -0.339 0.000 1.081 362 V CA 0.602 62.749 62.300 -0.256 0.000 1.107 362 V CB -0.033 31.682 31.823 -0.181 0.000 0.808 362 V HN 0.839 nan 8.190 nan 0.000 0.486 363 D N -0.536 119.647 120.400 -0.362 0.000 2.964 363 D HA 0.212 4.879 4.640 0.045 0.000 0.234 363 D C 0.418 176.512 176.300 -0.343 0.000 1.223 363 D CA 0.387 54.190 54.000 -0.328 0.000 0.889 363 D CB 2.329 42.928 40.800 -0.336 0.000 1.609 363 D HN 0.182 nan 8.370 nan 0.000 0.523 364 S N 0.961 116.533 115.700 -0.212 0.000 2.603 364 S HA -0.069 4.428 4.470 0.045 0.000 0.220 364 S C 1.551 176.062 174.600 -0.149 0.000 0.967 364 S CA 0.556 58.653 58.200 -0.172 0.000 0.920 364 S CB -0.183 62.952 63.200 -0.109 0.000 0.773 364 S HN 0.375 nan 8.310 nan 0.000 0.529 365 S N 0.865 116.457 115.700 -0.180 0.000 2.527 365 S HA 0.469 4.966 4.470 0.045 0.000 0.222 365 S C 1.208 175.693 174.600 -0.192 0.000 0.985 365 S CA 0.179 58.292 58.200 -0.145 0.000 0.921 365 S CB -0.821 62.313 63.200 -0.110 0.000 0.772 365 S HN 1.493 nan 8.310 nan 0.000 0.529 366 G N 0.300 108.894 108.800 -0.343 0.000 2.707 366 G HA2 0.021 4.008 3.960 0.045 0.000 0.686 366 G HA3 0.021 4.008 3.960 0.045 0.000 0.686 366 G C -0.826 173.759 174.900 -0.525 0.000 1.315 366 G CA -0.706 44.188 45.100 -0.344 0.000 0.832 366 G HN 0.314 nan 8.290 nan 0.000 0.573 367 F N 0.106 120.065 119.950 0.016 0.000 2.523 367 F HA 0.814 5.369 4.527 0.046 0.000 0.329 367 F C 1.217 177.041 175.800 0.039 0.000 1.061 367 F CA -0.359 57.651 58.000 0.017 0.000 0.967 367 F CB 2.113 41.109 39.000 -0.006 0.000 1.218 367 F HN 0.619 nan 8.300 nan 0.000 0.480 368 Q N -0.158 119.783 119.800 0.234 0.000 2.452 368 Q HA 0.043 4.411 4.340 0.045 0.000 0.190 368 Q C 0.239 176.309 176.000 0.116 0.000 0.710 368 Q CA 0.524 56.420 55.803 0.154 0.000 0.917 368 Q CB 0.736 29.537 28.738 0.106 0.000 1.282 368 Q HN 0.830 nan 8.270 nan 0.000 0.447 369 T N 0.374 114.987 114.554 0.098 0.000 2.816 369 T HA 0.289 4.667 4.350 0.045 0.000 0.282 369 T C 0.296 175.030 174.700 0.057 0.000 0.993 369 T CA -0.601 61.540 62.100 0.068 0.000 0.994 369 T CB 0.924 69.842 68.868 0.083 0.000 1.025 369 T HN 0.303 nan 8.240 nan 0.000 0.529 370 E N 1.661 121.864 120.200 0.005 0.000 2.384 370 E HA 0.227 4.605 4.350 0.045 0.000 0.266 370 E C -2.347 174.189 176.600 -0.106 0.000 1.012 370 E CA -1.769 54.580 56.400 -0.084 0.000 0.901 370 E CB -0.011 29.576 29.700 -0.188 0.000 0.967 370 E HN 0.404 nan 8.360 nan 0.000 0.435 371 P HA 0.046 nan 4.420 nan 0.000 0.274 371 P C -0.760 176.425 177.300 -0.191 0.000 1.231 371 P CA -0.441 62.542 63.100 -0.195 0.000 0.790 371 P CB 1.044 32.575 31.700 -0.281 0.000 0.951 372 V N 1.516 121.323 119.914 -0.180 0.000 2.444 372 V HA 0.574 4.721 4.120 0.045 0.000 0.294 372 V C 0.187 176.182 176.094 -0.165 0.000 1.022 372 V CA -0.854 61.360 62.300 -0.142 0.000 0.850 372 V CB 1.412 33.197 31.823 -0.063 0.000 0.992 372 V HN 0.719 nan 8.190 nan 0.000 0.426 373 A N 3.975 126.722 122.820 -0.122 0.000 2.271 373 A HA 0.950 5.298 4.320 0.045 0.000 0.317 373 A C 0.014 177.601 177.584 0.006 0.000 1.245 373 A CA -0.108 51.879 52.037 -0.083 0.000 0.857 373 A CB 0.934 19.952 19.000 0.031 0.000 1.175 373 A HN 1.530 nan 8.150 nan 0.000 0.512 374 A N 2.959 125.794 122.820 0.024 0.000 2.517 374 A HA 0.650 4.997 4.320 0.045 0.000 0.297 374 A C -0.624 177.005 177.584 0.075 0.000 1.050 374 A CA -0.584 51.485 52.037 0.053 0.000 0.694 374 A CB 0.624 19.652 19.000 0.047 0.000 1.277 374 A HN 0.939 nan 8.150 nan 0.000 0.400 375 D N 1.459 121.906 120.400 0.078 0.000 2.692 375 D HA -0.184 4.484 4.640 0.045 0.000 0.233 375 D C 1.236 177.592 176.300 0.094 0.000 1.172 375 D CA 2.929 56.974 54.000 0.075 0.000 0.636 375 D CB -1.266 39.573 40.800 0.065 0.000 1.028 375 D HN 2.165 nan 8.370 nan 0.000 0.419 376 G N -1.263 107.616 108.800 0.132 0.000 2.179 376 G HA2 -0.346 3.641 3.960 0.045 0.000 0.260 376 G HA3 -0.346 3.641 3.960 0.045 0.000 0.260 376 G C 0.297 175.358 174.900 0.268 0.000 0.977 376 G CA 0.656 45.860 45.100 0.174 0.000 0.641 376 G HN 0.441 nan 8.290 nan 0.000 0.533 377 K N -0.311 120.191 120.400 0.170 0.000 2.156 377 K HA 0.698 5.045 4.320 0.045 0.000 0.254 377 K C -0.862 175.599 176.600 -0.232 0.000 0.950 377 K CA -1.024 55.285 56.287 0.036 0.000 0.849 377 K CB 2.447 34.957 32.500 0.017 0.000 1.100 377 K HN 0.236 nan 8.250 nan 0.000 0.434 378 L N 3.743 124.671 121.223 -0.492 0.000 2.318 378 L HA 0.375 4.742 4.340 0.045 0.000 0.277 378 L C -1.249 175.382 176.870 -0.398 0.000 1.008 378 L CA -0.359 54.058 54.840 -0.704 0.000 0.846 378 L CB 0.531 41.900 42.059 -1.150 0.000 1.220 378 L HN 0.477 nan 8.230 nan 0.000 0.423 379 L N 5.923 126.974 121.223 -0.288 0.000 2.322 379 L HA 0.642 5.010 4.340 0.045 0.000 0.279 379 L C -0.459 176.312 176.870 -0.165 0.000 1.036 379 L CA -0.574 54.142 54.840 -0.207 0.000 0.807 379 L CB 1.978 43.972 42.059 -0.107 0.000 1.226 379 L HN 0.605 nan 8.230 nan 0.000 0.433 380 I N 1.818 122.333 120.570 -0.092 0.000 2.752 380 I HA 0.272 4.469 4.170 0.045 0.000 0.295 380 I C -1.412 174.816 176.117 0.186 0.000 1.219 380 I CA -0.316 60.969 61.300 -0.025 0.000 1.030 380 I CB 2.641 40.501 38.000 -0.233 0.000 1.259 380 I HN 0.677 nan 8.210 nan 0.000 0.423 381 Q N 5.690 125.627 119.800 0.229 0.000 2.348 381 Q HA 0.707 5.074 4.340 0.045 0.000 0.265 381 Q C -0.687 175.507 176.000 0.323 0.000 0.998 381 Q CA -0.590 55.368 55.803 0.258 0.000 0.831 381 Q CB 1.864 30.690 28.738 0.147 0.000 1.251 381 Q HN 0.803 nan 8.270 nan 0.000 0.456 382 A N 3.688 126.679 122.820 0.284 0.000 2.366 382 A HA 0.113 4.460 4.320 0.045 0.000 0.250 382 A C 0.575 178.156 177.584 -0.005 0.000 1.099 382 A CA 0.003 52.025 52.037 -0.025 0.000 0.794 382 A CB 0.413 19.325 19.000 -0.146 0.000 1.056 382 A HN 0.992 nan 8.150 nan 0.000 0.499 383 K N -0.176 120.177 120.400 -0.079 0.000 2.097 383 K HA -0.148 4.199 4.320 0.045 0.000 0.206 383 K C 0.974 177.572 176.600 -0.003 0.000 1.049 383 K CA 1.699 57.974 56.287 -0.020 0.000 0.933 383 K CB -0.191 32.289 32.500 -0.032 0.000 0.717 383 K HN 0.873 nan 8.250 nan 0.000 0.442 384 D N -0.749 119.638 120.400 -0.022 0.000 2.378 384 D HA -0.031 4.636 4.640 0.045 0.000 0.227 384 D C 1.084 177.388 176.300 0.007 0.000 1.012 384 D CA 0.954 54.951 54.000 -0.004 0.000 0.905 384 D CB 0.117 40.909 40.800 -0.014 0.000 0.895 384 D HN 0.323 nan 8.370 nan 0.000 0.532 385 G N -0.978 107.832 108.800 0.017 0.000 2.194 385 G HA2 -0.253 3.734 3.960 0.045 0.000 0.236 385 G HA3 -0.253 3.734 3.960 0.045 0.000 0.236 385 G C 0.407 175.317 174.900 0.016 0.000 0.987 385 G CA 0.151 45.264 45.100 0.021 0.000 0.635 385 G HN 0.446 nan 8.290 nan 0.000 0.520 386 T N 1.632 116.192 114.554 0.010 0.000 2.853 386 T HA 0.440 4.817 4.350 0.045 0.000 0.298 386 T C 0.544 175.201 174.700 -0.072 0.000 0.978 386 T CA 0.166 62.220 62.100 -0.075 0.000 1.152 386 T CB 2.007 70.800 68.868 -0.125 0.000 0.914 386 T HN 0.449 nan 8.240 nan 0.000 0.539 387 V N 5.085 124.921 119.914 -0.130 0.000 2.407 387 V HA 0.359 4.506 4.120 0.045 0.000 0.278 387 V C -0.674 175.254 176.094 -0.277 0.000 1.037 387 V CA -0.707 61.564 62.300 -0.048 0.000 0.900 387 V CB 0.332 32.192 31.823 0.062 0.000 0.983 387 V HN 0.761 nan 8.190 nan 0.000 0.459 388 Y N 2.090 122.313 120.300 -0.129 0.000 2.393 388 Y HA 0.502 5.080 4.550 0.047 0.000 0.341 388 Y C 0.535 176.089 175.900 -0.577 0.000 0.988 388 Y CA -0.411 57.513 58.100 -0.294 0.000 1.078 388 Y CB 2.120 40.512 38.460 -0.113 0.000 1.203 388 Y HN 0.537 nan 8.280 nan 0.000 0.453 389 S N 4.419 119.611 115.700 -0.847 0.000 2.429 389 S HA 0.600 5.098 4.470 0.045 0.000 0.302 389 S C -1.008 173.357 174.600 -0.391 0.000 1.115 389 S CA -0.620 57.093 58.200 -0.811 0.000 1.095 389 S CB -0.169 62.172 63.200 -1.432 0.000 0.987 389 S HN 0.440 nan 8.310 nan 0.000 0.474 390 I N 5.079 125.516 120.570 -0.221 0.000 2.378 390 I HA 0.331 4.528 4.170 0.045 0.000 0.291 390 I C 0.685 176.847 176.117 0.075 0.000 0.992 390 I CA -0.543 60.736 61.300 -0.035 0.000 1.154 390 I CB 1.120 39.136 38.000 0.028 0.000 1.315 390 I HN 0.686 nan 8.210 nan 0.000 0.448 391 T N 2.650 117.276 114.554 0.121 0.000 2.867 391 T HA 0.857 5.234 4.350 0.045 0.000 0.282 391 T C 0.175 174.961 174.700 0.143 0.000 1.000 391 T CA -0.639 61.555 62.100 0.157 0.000 1.042 391 T CB 1.813 70.725 68.868 0.072 0.000 0.973 391 T HN 0.834 nan 8.240 nan 0.000 0.465 392 R N 0.000 120.558 120.500 0.097 0.000 2.786 392 R HA 0.000 4.367 4.340 0.045 0.000 0.208 392 R CA 0.000 55.896 56.100 -0.340 0.000 0.921 392 R CB 0.000 30.129 30.300 -0.285 0.000 0.687 392 R HN 0.000 nan 8.270 nan 0.000 0.535