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 1xkn_1_A DATA FIRST_RESID 2 DATA SEQUENCE SEPTYFXPPE WAPHASTWLS WPHKLESWPG KFEPVPAVFA ELAYQLSRSE DATA SEQUENCE TVNINVLDDA XEAQARELLK ERDPEGKYAE RIVFHRIPTN DAWCRDHGPN DATA SEQUENCE YVIRTQDGRR DKVIXNWEYN AWGGKYEPYD DDNAVPERVA KAQGLPXVST DATA SEQUENCE GXVLEGGAID VNGAGLLLTT TACLLNPNRN PSLGKAEIEA QLRRYLGIEK DATA SEQUENCE VLWLGDGIAG DDTDGHVDDX ARFVNENTVV IAVEEDPEDE NYKPLRENYE DATA SEQUENCE LLKTXTGLDG KPLNIVKLPX PEPVYYDGER LPASYANFYI ANTVVLVPTY DATA SEQUENCE RCPRDQQAID ILQQCFPKRE VVGIDCSDLI WGLGAIHCVT HEEPAXLEHH DATA SEQUENCE HHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.585 174.600 -0.025 0.000 1.055 2 S CA 0.000 58.189 58.200 -0.019 0.000 1.107 2 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 3 E N 3.796 123.975 120.200 -0.034 0.000 2.151 3 E HA 0.586 4.935 4.350 -0.001 0.000 0.275 3 E C -2.560 173.990 176.600 -0.083 0.000 0.936 3 E CA -2.242 54.132 56.400 -0.043 0.000 0.777 3 E CB 1.506 31.184 29.700 -0.036 0.000 1.108 3 E HN 0.360 nan 8.360 nan 0.000 0.401 4 P HA 0.148 nan 4.420 nan 0.000 0.274 4 P C -0.786 176.301 177.300 -0.356 0.000 1.246 4 P CA -0.423 62.524 63.100 -0.256 0.000 0.795 4 P CB 0.957 32.458 31.700 -0.332 0.000 1.006 5 T N -1.466 112.847 114.554 -0.402 0.000 2.932 5 T HA 0.646 4.995 4.350 -0.001 0.000 0.289 5 T C -0.776 173.650 174.700 -0.456 0.000 1.039 5 T CA -0.568 61.353 62.100 -0.297 0.000 1.024 5 T CB 0.895 69.698 68.868 -0.108 0.000 1.090 5 T HN 0.321 nan 8.240 nan 0.000 0.496 6 Y N 0.039 120.390 120.300 0.086 0.000 2.602 6 Y HA 0.787 5.336 4.550 -0.001 0.000 0.342 6 Y C -0.541 175.480 175.900 0.202 0.000 1.029 6 Y CA -1.286 56.890 58.100 0.127 0.000 1.080 6 Y CB 2.002 40.536 38.460 0.122 0.000 1.284 6 Y HN 0.870 nan 8.280 nan 0.000 0.485 10 P HA 0.136 nan 4.420 nan 0.000 0.274 10 P C 0.347 177.287 177.300 -0.600 0.000 1.246 10 P CA -0.182 62.431 63.100 -0.811 0.000 0.795 10 P CB 1.396 32.090 31.700 -1.676 0.000 1.006 11 E N 0.473 120.430 120.200 -0.405 0.000 2.265 11 E HA -0.159 4.191 4.350 -0.001 0.000 0.196 11 E C 1.213 177.864 176.600 0.086 0.000 0.996 11 E CA 0.967 57.348 56.400 -0.032 0.000 0.832 11 E CB -0.263 29.495 29.700 0.097 0.000 0.756 11 E HN 0.616 nan 8.360 nan 0.000 0.491 12 W N -0.055 121.318 121.300 0.121 0.000 3.256 12 W HA 0.450 5.109 4.660 -0.001 0.000 0.269 12 W C 0.351 176.870 176.519 -0.001 0.000 1.310 12 W CA -0.050 57.319 57.345 0.040 0.000 1.673 12 W CB -0.460 29.107 29.460 0.179 0.000 1.115 12 W HN -0.108 nan 8.180 nan 0.000 0.686 13 A N 2.029 124.781 122.820 -0.113 0.000 2.366 13 A HA 0.406 4.725 4.320 -0.001 0.000 0.249 13 A C -2.130 175.458 177.584 0.007 0.000 1.084 13 A CA -1.301 50.741 52.037 0.009 0.000 0.794 13 A CB -0.487 18.501 19.000 -0.021 0.000 1.034 13 A HN 0.019 nan 8.150 nan 0.000 0.491 14 P HA 0.086 nan 4.420 nan 0.000 0.264 14 P C -0.692 176.669 177.300 0.103 0.000 1.183 14 P CA 0.828 63.921 63.100 -0.012 0.000 0.763 14 P CB 0.113 31.824 31.700 0.018 0.000 0.807 15 H N 0.943 120.011 119.070 -0.003 0.000 2.499 15 H HA 0.451 5.006 4.556 -0.001 0.000 0.340 15 H C 0.850 176.168 175.328 -0.018 0.000 1.148 15 H CA -0.974 55.071 56.048 -0.005 0.000 1.215 15 H CB 1.728 31.504 29.762 0.023 0.000 1.529 15 H HN 0.406 nan 8.280 nan 0.000 0.510 16 A N 2.330 125.205 122.820 0.092 0.000 1.984 16 A HA 0.083 4.403 4.320 -0.001 0.000 0.214 16 A C 0.775 178.374 177.584 0.025 0.000 1.173 16 A CA 1.070 53.122 52.037 0.025 0.000 0.673 16 A CB 0.110 19.093 19.000 -0.029 0.000 0.830 16 A HN 0.651 nan 8.150 nan 0.000 0.453 17 S N -3.226 112.495 115.700 0.034 0.000 2.655 17 S HA 0.555 5.024 4.470 -0.001 0.000 0.266 17 S C -0.901 173.718 174.600 0.032 0.000 1.149 17 S CA -0.230 57.967 58.200 -0.005 0.000 0.818 17 S CB 0.943 64.070 63.200 -0.122 0.000 1.130 17 S HN 0.157 nan 8.310 nan 0.000 0.476 18 T N 1.324 115.867 114.554 -0.019 0.000 2.886 18 T HA 0.593 4.942 4.350 -0.001 0.000 0.292 18 T C -1.665 172.986 174.700 -0.081 0.000 1.012 18 T CA -0.187 61.943 62.100 0.050 0.000 0.982 18 T CB 0.668 69.596 68.868 0.099 0.000 1.018 18 T HN 0.539 nan 8.240 nan 0.000 0.451 19 W N 2.665 123.968 121.300 0.005 0.000 2.512 19 W HA 0.769 5.428 4.660 -0.001 0.000 0.335 19 W C -0.570 175.953 176.519 0.007 0.000 1.088 19 W CA -0.670 56.686 57.345 0.018 0.000 1.236 19 W CB 0.881 30.364 29.460 0.038 0.000 1.307 19 W HN 0.340 nan 8.180 nan 0.000 0.567 20 L N 1.771 123.158 121.223 0.273 0.000 2.424 20 L HA 0.525 4.864 4.340 -0.001 0.000 0.258 20 L C -0.397 176.672 176.870 0.331 0.000 0.995 20 L CA -1.034 53.962 54.840 0.260 0.000 0.821 20 L CB 2.263 44.476 42.059 0.256 0.000 1.383 20 L HN 0.143 nan 8.230 nan 0.000 0.410 21 S N 1.015 116.899 115.700 0.307 0.000 2.667 21 S HA 0.248 4.717 4.470 -0.001 0.000 0.304 21 S C -0.766 173.946 174.600 0.188 0.000 1.135 21 S CA -0.539 57.835 58.200 0.290 0.000 1.125 21 S CB 0.667 64.043 63.200 0.294 0.000 0.996 21 S HN 0.459 nan 8.310 nan 0.000 0.474 22 W N 6.843 128.173 121.300 0.050 0.000 2.343 22 W HA 0.027 4.687 4.660 -0.001 0.000 0.337 22 W C -2.487 173.922 176.519 -0.184 0.000 1.320 22 W CA -0.904 56.374 57.345 -0.112 0.000 1.290 22 W CB 0.478 29.967 29.460 0.048 0.000 1.206 22 W HN 0.319 nan 8.180 nan 0.000 0.565 23 P HA -0.044 nan 4.420 nan 0.000 0.271 23 P C -0.105 177.243 177.300 0.080 0.000 1.216 23 P CA 0.913 63.675 63.100 -0.563 0.000 0.776 23 P CB 1.028 32.050 31.700 -1.130 0.000 0.881 24 H N 0.312 119.458 119.070 0.126 0.000 3.577 24 H HA 0.150 4.706 4.556 -0.001 0.000 0.241 24 H C -0.062 175.148 175.328 -0.197 0.000 1.070 24 H CA -0.323 55.732 56.048 0.011 0.000 1.114 24 H CB 0.022 29.806 29.762 0.036 0.000 1.241 24 H HN 0.285 nan 8.280 nan 0.000 0.783 25 K N 2.970 123.093 120.400 -0.461 0.000 2.228 25 K HA 0.197 4.517 4.320 -0.001 0.000 0.284 25 K C 0.949 177.457 176.600 -0.153 0.000 1.088 25 K CA -0.253 55.849 56.287 -0.309 0.000 0.941 25 K CB 0.376 32.658 32.500 -0.363 0.000 1.158 25 K HN 0.203 nan 8.250 nan 0.000 0.438 26 L N 2.621 123.670 121.223 -0.290 0.000 2.127 26 L HA -0.194 4.146 4.340 -0.001 0.000 0.211 26 L C 1.987 178.900 176.870 0.072 0.000 1.089 26 L CA 0.959 55.682 54.840 -0.194 0.000 0.757 26 L CB -0.272 41.671 42.059 -0.194 0.000 0.899 26 L HN 0.662 nan 8.230 nan 0.000 0.434 27 E N -0.050 120.155 120.200 0.008 0.000 2.333 27 E HA -0.129 4.221 4.350 -0.001 0.000 0.198 27 E C 2.298 178.883 176.600 -0.025 0.000 1.007 27 E CA 0.834 57.252 56.400 0.030 0.000 0.845 27 E CB 0.072 29.790 29.700 0.030 0.000 0.766 27 E HN 0.416 nan 8.360 nan 0.000 0.507 28 S N -0.730 114.886 115.700 -0.140 0.000 2.414 28 S HA -0.055 4.414 4.470 -0.001 0.000 0.227 28 S C 0.596 174.819 174.600 -0.629 0.000 1.022 28 S CA 0.471 58.365 58.200 -0.510 0.000 0.958 28 S CB 0.102 62.671 63.200 -1.052 0.000 0.797 28 S HN 0.344 nan 8.310 nan 0.000 0.493 29 W N 3.070 124.418 121.300 0.080 0.000 1.759 29 W HA 0.296 4.956 4.660 -0.000 0.000 0.291 29 W C -3.068 173.651 176.519 0.334 0.000 0.855 29 W CA -2.310 55.114 57.345 0.132 0.000 2.167 29 W CB -0.173 29.500 29.460 0.355 0.000 2.351 29 W HN 0.037 nan 8.180 nan 0.000 0.423 30 P HA -0.023 nan 4.420 nan 0.000 0.258 30 P C 1.111 178.821 177.300 0.683 0.000 1.187 30 P CA 1.716 65.094 63.100 0.463 0.000 0.767 30 P CB 0.522 32.414 31.700 0.319 0.000 0.770 31 G N 2.899 111.983 108.800 0.473 0.000 2.179 31 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.260 31 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.260 31 G C 0.349 175.474 174.900 0.375 0.000 0.977 31 G CA 0.495 45.833 45.100 0.398 0.000 0.641 31 G HN 0.674 nan 8.290 nan 0.000 0.533 32 K N -0.927 119.743 120.400 0.449 0.000 3.429 32 K HA 0.425 4.745 4.320 -0.001 0.000 0.166 32 K C 0.445 177.240 176.600 0.325 0.000 1.079 32 K CA -0.546 55.914 56.287 0.290 0.000 0.750 32 K CB -0.263 32.269 32.500 0.054 0.000 0.883 32 K HN 0.090 nan 8.250 nan 0.000 0.549 33 F N 1.183 121.242 119.950 0.181 0.000 2.387 33 F HA 0.164 4.690 4.527 -0.001 0.000 0.294 33 F C 1.530 177.294 175.800 -0.060 0.000 1.093 33 F CA 1.037 59.079 58.000 0.070 0.000 1.420 33 F CB 0.508 39.584 39.000 0.127 0.000 1.086 33 F HN 0.316 nan 8.300 nan 0.000 0.531 34 E N 0.559 120.781 120.200 0.037 0.000 2.136 34 E HA -0.250 4.099 4.350 -0.001 0.000 0.202 34 E C -0.628 175.846 176.600 -0.210 0.000 1.019 34 E CA 1.987 58.356 56.400 -0.051 0.000 0.819 34 E CB -1.312 28.412 29.700 0.040 0.000 0.739 34 E HN 0.403 nan 8.360 nan 0.000 0.458 35 P HA -0.056 nan 4.420 nan 0.000 0.225 35 P C 1.310 178.400 177.300 -0.348 0.000 1.156 35 P CA 0.555 63.524 63.100 -0.218 0.000 0.787 35 P CB 0.179 31.789 31.700 -0.149 0.000 0.802 36 V N 2.295 121.833 119.914 -0.627 0.000 2.255 36 V HA -0.171 3.948 4.120 -0.001 0.000 0.247 36 V C -0.196 175.546 176.094 -0.587 0.000 1.051 36 V CA 2.683 64.494 62.300 -0.815 0.000 1.018 36 V CB -2.535 28.314 31.823 -1.624 0.000 0.641 36 V HN 0.233 nan 8.190 nan 0.000 0.445 37 P HA -0.223 nan 4.420 nan 0.000 0.216 37 P C 1.612 178.832 177.300 -0.133 0.000 1.153 37 P CA 2.427 65.282 63.100 -0.408 0.000 0.858 37 P CB -0.098 31.505 31.700 -0.162 0.000 0.789 38 A N -0.161 122.599 122.820 -0.100 0.000 1.972 38 A HA -0.099 4.221 4.320 -0.001 0.000 0.219 38 A C 2.472 180.042 177.584 -0.023 0.000 1.169 38 A CA 1.727 53.756 52.037 -0.014 0.000 0.635 38 A CB -1.585 17.393 19.000 -0.036 0.000 0.810 38 A HN 0.093 nan 8.150 nan 0.000 0.446 39 V N -1.451 118.405 119.914 -0.095 0.000 2.358 39 V HA -0.214 3.906 4.120 -0.001 0.000 0.246 39 V C 2.243 178.244 176.094 -0.154 0.000 1.047 39 V CA 1.854 64.078 62.300 -0.127 0.000 1.035 39 V CB -1.014 30.692 31.823 -0.194 0.000 0.658 39 V HN 0.542 nan 8.190 nan 0.000 0.452 40 F N 0.869 120.636 119.950 -0.306 0.000 2.234 40 F HA -0.066 4.461 4.527 -0.001 0.000 0.299 40 F C 2.418 178.193 175.800 -0.042 0.000 1.087 40 F CA 1.258 59.057 58.000 -0.335 0.000 1.340 40 F CB -0.783 37.672 39.000 -0.908 0.000 1.031 40 F HN 0.084 nan 8.300 nan 0.000 0.500 41 A N -0.410 122.565 122.820 0.259 0.000 1.898 41 A HA -0.226 4.093 4.320 -0.001 0.000 0.216 41 A C 2.176 179.912 177.584 0.254 0.000 1.181 41 A CA 1.786 54.060 52.037 0.395 0.000 0.620 41 A CB -0.811 18.396 19.000 0.344 0.000 0.819 41 A HN 0.431 nan 8.150 nan 0.000 0.442 42 E N -0.539 119.750 120.200 0.147 0.000 2.077 42 E HA -0.198 4.152 4.350 -0.001 0.000 0.193 42 E C 1.919 178.612 176.600 0.155 0.000 0.989 42 E CA 1.355 57.841 56.400 0.145 0.000 0.800 42 E CB -0.200 29.537 29.700 0.062 0.000 0.746 42 E HN 0.452 nan 8.360 nan 0.000 0.452 43 L N 0.947 122.206 121.223 0.059 0.000 2.017 43 L HA -0.079 4.260 4.340 -0.001 0.000 0.208 43 L C 2.281 179.197 176.870 0.078 0.000 1.073 43 L CA 2.336 57.186 54.840 0.017 0.000 0.745 43 L CB -0.874 41.110 42.059 -0.124 0.000 0.894 43 L HN 0.161 nan 8.230 nan 0.000 0.432 44 A N -1.330 121.582 122.820 0.154 0.000 1.902 44 A HA -0.286 4.034 4.320 -0.001 0.000 0.217 44 A C 2.313 179.990 177.584 0.155 0.000 1.181 44 A CA 1.869 54.009 52.037 0.171 0.000 0.623 44 A CB -1.252 17.922 19.000 0.290 0.000 0.818 44 A HN 0.683 nan 8.150 nan 0.000 0.443 45 Y N 0.367 120.727 120.300 0.100 0.000 2.114 45 Y HA -0.234 4.315 4.550 -0.001 0.000 0.284 45 Y C 2.518 178.444 175.900 0.044 0.000 1.143 45 Y CA 2.240 60.397 58.100 0.095 0.000 1.135 45 Y CB -0.382 38.143 38.460 0.108 0.000 0.980 45 Y HN 0.293 nan 8.280 nan 0.000 0.499 46 Q N 0.451 120.176 119.800 -0.125 0.000 2.096 46 Q HA -0.182 4.158 4.340 -0.001 0.000 0.204 46 Q C 2.479 178.347 176.000 -0.220 0.000 0.982 46 Q CA 1.962 57.623 55.803 -0.236 0.000 0.850 46 Q CB -0.698 28.018 28.738 -0.037 0.000 0.901 46 Q HN 0.587 nan 8.270 nan 0.000 0.422 47 L N 0.815 121.981 121.223 -0.096 0.000 2.083 47 L HA -0.159 4.180 4.340 -0.001 0.000 0.209 47 L C 2.441 179.228 176.870 -0.139 0.000 1.083 47 L CA 1.394 56.201 54.840 -0.055 0.000 0.752 47 L CB -0.606 41.464 42.059 0.019 0.000 0.899 47 L HN 0.230 nan 8.230 nan 0.000 0.433 48 S N -0.384 115.207 115.700 -0.180 0.000 2.474 48 S HA -0.134 4.335 4.470 -0.001 0.000 0.235 48 S C 1.933 176.231 174.600 -0.503 0.000 0.997 48 S CA 0.508 58.584 58.200 -0.206 0.000 0.949 48 S CB -0.315 62.861 63.200 -0.040 0.000 0.766 48 S HN 0.407 nan 8.310 nan 0.000 0.517 49 R N 0.602 120.693 120.500 -0.680 0.000 2.193 49 R HA 0.140 4.479 4.340 -0.001 0.000 0.213 49 R C 2.489 178.489 176.300 -0.500 0.000 1.055 49 R CA 1.107 56.650 56.100 -0.928 0.000 0.995 49 R CB -0.260 29.614 30.300 -0.709 0.000 0.893 49 R HN 0.541 nan 8.270 nan 0.000 0.459 50 S N -0.209 115.306 115.700 -0.307 0.000 2.506 50 S HA 0.004 4.473 4.470 -0.001 0.000 0.230 50 S C 0.334 174.866 174.600 -0.113 0.000 1.066 50 S CA 0.081 58.176 58.200 -0.175 0.000 0.940 50 S CB 0.420 63.549 63.200 -0.118 0.000 0.818 50 S HN 0.387 nan 8.310 nan 0.000 0.518 51 E N -0.546 119.598 120.200 -0.093 0.000 2.415 51 E HA 0.252 4.601 4.350 -0.001 0.000 0.271 51 E C -1.405 175.166 176.600 -0.049 0.000 1.094 51 E CA -0.825 55.549 56.400 -0.043 0.000 0.881 51 E CB 0.186 29.897 29.700 0.018 0.000 1.581 51 E HN -0.030 nan 8.360 nan 0.000 0.460 52 T N 0.730 115.260 114.554 -0.040 0.000 2.930 52 T HA 0.323 4.672 4.350 -0.001 0.000 0.306 52 T C -0.205 174.426 174.700 -0.116 0.000 1.045 52 T CA -0.165 61.892 62.100 -0.071 0.000 1.134 52 T CB 0.479 69.305 68.868 -0.071 0.000 0.961 52 T HN 0.283 nan 8.240 nan 0.000 0.545 53 V N 4.228 124.046 119.914 -0.160 0.000 2.407 53 V HA 0.337 4.457 4.120 -0.001 0.000 0.291 53 V C -0.143 175.737 176.094 -0.356 0.000 1.018 53 V CA -1.025 61.146 62.300 -0.215 0.000 0.842 53 V CB 1.336 33.077 31.823 -0.137 0.000 0.996 53 V HN 0.824 nan 8.190 nan 0.000 0.426 54 N N 4.953 123.302 118.700 -0.586 0.000 2.425 54 N HA 0.648 5.388 4.740 -0.001 0.000 0.268 54 N C -0.960 174.236 175.510 -0.524 0.000 0.991 54 N CA -0.387 52.170 53.050 -0.820 0.000 0.931 54 N CB 1.511 38.697 38.487 -2.168 0.000 1.130 54 N HN 0.591 nan 8.380 nan 0.000 0.493 55 I N 1.767 122.181 120.570 -0.261 0.000 2.406 55 I HA 0.287 4.457 4.170 -0.001 0.000 0.290 55 I C -0.512 175.738 176.117 0.223 0.000 0.999 55 I CA -0.975 60.309 61.300 -0.027 0.000 1.124 55 I CB 1.340 39.204 38.000 -0.227 0.000 1.289 55 I HN 0.394 nan 8.210 nan 0.000 0.441 56 N N 6.280 125.187 118.700 0.345 0.000 2.444 56 N HA 0.429 5.169 4.740 -0.001 0.000 0.271 56 N C -0.597 175.103 175.510 0.316 0.000 1.069 56 N CA -0.164 53.099 53.050 0.354 0.000 0.965 56 N CB 2.090 40.773 38.487 0.328 0.000 1.092 56 N HN 0.409 nan 8.380 nan 0.000 0.476 57 V N -0.467 119.599 119.914 0.253 0.000 3.040 57 V HA 0.450 4.570 4.120 -0.001 0.000 0.312 57 V C 0.939 177.072 176.094 0.065 0.000 1.115 57 V CA -0.893 61.509 62.300 0.169 0.000 0.998 57 V CB 1.740 33.640 31.823 0.129 0.000 1.042 57 V HN 0.455 nan 8.190 nan 0.000 0.433 58 L N 0.924 122.129 121.223 -0.030 0.000 2.209 58 L HA 0.276 4.615 4.340 -0.001 0.000 0.207 58 L C 0.495 177.331 176.870 -0.056 0.000 1.094 58 L CA 1.395 56.186 54.840 -0.082 0.000 0.790 58 L CB -0.226 41.712 42.059 -0.202 0.000 0.932 58 L HN 1.069 nan 8.230 nan 0.000 0.447 59 D N -4.664 115.700 120.400 -0.059 0.000 2.713 59 D HA 0.105 4.744 4.640 -0.001 0.000 0.306 59 D C -0.196 176.051 176.300 -0.089 0.000 1.299 59 D CA -0.646 53.316 54.000 -0.062 0.000 0.823 59 D CB 0.297 41.059 40.800 -0.063 0.000 1.353 59 D HN -0.340 nan 8.370 nan 0.000 0.447 60 D N -0.265 120.080 120.400 -0.092 0.000 2.144 60 D HA 0.085 4.724 4.640 -0.001 0.000 0.199 60 D C 1.113 177.323 176.300 -0.151 0.000 0.984 60 D CA 1.551 55.474 54.000 -0.128 0.000 0.834 60 D CB -0.510 40.229 40.800 -0.102 0.000 0.955 60 D HN 0.594 nan 8.370 nan 0.000 0.465 64 A N 1.495 124.069 122.820 -0.411 0.000 1.902 64 A HA -0.210 4.109 4.320 -0.001 0.000 0.217 64 A C 2.015 179.456 177.584 -0.238 0.000 1.181 64 A CA 1.935 53.796 52.037 -0.292 0.000 0.623 64 A CB -0.555 18.332 19.000 -0.187 0.000 0.818 64 A HN 0.364 nan 8.150 nan 0.000 0.443 65 Q N -0.621 119.057 119.800 -0.203 0.000 2.084 65 Q HA -0.125 4.215 4.340 -0.001 0.000 0.202 65 Q C 2.443 178.357 176.000 -0.144 0.000 0.978 65 Q CA 1.443 57.185 55.803 -0.102 0.000 0.844 65 Q CB -0.411 28.326 28.738 -0.003 0.000 0.898 65 Q HN 0.688 nan 8.270 nan 0.000 0.426 66 A N 1.352 123.916 122.820 -0.425 0.000 1.877 66 A HA -0.190 4.130 4.320 -0.001 0.000 0.216 66 A C 2.022 179.451 177.584 -0.258 0.000 1.186 66 A CA 1.297 52.939 52.037 -0.658 0.000 0.620 66 A CB -0.411 17.780 19.000 -1.347 0.000 0.822 66 A HN 0.201 nan 8.150 nan 0.000 0.443 67 R N -0.807 119.526 120.500 -0.278 0.000 2.096 67 R HA -0.162 4.178 4.340 -0.001 0.000 0.235 67 R C 2.225 178.491 176.300 -0.057 0.000 1.127 67 R CA 1.514 57.537 56.100 -0.128 0.000 0.968 67 R CB -0.203 29.970 30.300 -0.211 0.000 0.861 67 R HN 0.653 nan 8.270 nan 0.000 0.440 68 E N 1.164 121.323 120.200 -0.068 0.000 2.047 68 E HA -0.134 4.216 4.350 -0.001 0.000 0.191 68 E C 1.814 178.425 176.600 0.018 0.000 0.987 68 E CA 1.217 57.602 56.400 -0.024 0.000 0.799 68 E CB -0.209 29.477 29.700 -0.023 0.000 0.752 68 E HN 0.230 nan 8.360 nan 0.000 0.449 69 L N -0.006 121.252 121.223 0.058 0.000 2.083 69 L HA -0.135 4.204 4.340 -0.001 0.000 0.209 69 L C 2.499 179.434 176.870 0.108 0.000 1.083 69 L CA 0.836 55.742 54.840 0.110 0.000 0.752 69 L CB -0.333 41.861 42.059 0.226 0.000 0.899 69 L HN 0.213 nan 8.230 nan 0.000 0.433 70 L N -0.323 120.970 121.223 0.118 0.000 2.201 70 L HA -0.204 4.136 4.340 -0.001 0.000 0.212 70 L C 2.587 179.493 176.870 0.059 0.000 1.105 70 L CA 1.042 55.959 54.840 0.127 0.000 0.775 70 L CB -0.373 41.784 42.059 0.163 0.000 0.913 70 L HN 0.240 nan 8.230 nan 0.000 0.440 71 K N 0.335 120.754 120.400 0.031 0.000 2.211 71 K HA -0.160 4.159 4.320 -0.001 0.000 0.203 71 K C 1.740 178.326 176.600 -0.024 0.000 1.050 71 K CA 1.031 57.320 56.287 0.003 0.000 0.945 71 K CB 0.163 32.660 32.500 -0.005 0.000 0.732 71 K HN 0.380 nan 8.250 nan 0.000 0.451 72 E N -0.207 119.981 120.200 -0.021 0.000 2.216 72 E HA -0.091 4.259 4.350 -0.001 0.000 0.192 72 E C 1.839 178.379 176.600 -0.100 0.000 0.988 72 E CA 0.466 56.841 56.400 -0.042 0.000 0.834 72 E CB 0.262 29.951 29.700 -0.019 0.000 0.772 72 E HN 0.200 nan 8.360 nan 0.000 0.479 73 R N 0.544 120.960 120.500 -0.140 0.000 2.140 73 R HA 0.045 4.385 4.340 -0.001 0.000 0.213 73 R C 0.446 176.435 176.300 -0.518 0.000 1.059 73 R CA 0.580 56.461 56.100 -0.366 0.000 1.000 73 R CB 0.150 30.239 30.300 -0.352 0.000 0.910 73 R HN -0.007 nan 8.270 nan 0.000 0.455 74 D N 0.829 121.099 120.400 -0.217 0.000 2.513 74 D HA 0.163 4.802 4.640 -0.001 0.000 0.295 74 D C -1.749 174.527 176.300 -0.039 0.000 1.202 74 D CA -2.059 51.893 54.000 -0.080 0.000 0.849 74 D CB 1.198 42.077 40.800 0.131 0.000 1.116 74 D HN -0.102 nan 8.370 nan 0.000 0.502 75 P HA -0.149 nan 4.420 nan 0.000 0.217 75 P C 0.674 177.955 177.300 -0.031 0.000 1.148 75 P CA 1.091 64.167 63.100 -0.039 0.000 0.828 75 P CB 0.642 32.317 31.700 -0.042 0.000 0.783 76 E N -1.325 118.852 120.200 -0.038 0.000 2.474 76 E HA 0.158 4.507 4.350 -0.001 0.000 0.194 76 E C 1.420 177.993 176.600 -0.045 0.000 1.041 76 E CA 0.541 56.915 56.400 -0.042 0.000 0.874 76 E CB -0.598 29.070 29.700 -0.053 0.000 0.914 76 E HN 0.309 nan 8.360 nan 0.000 0.498 77 G N 2.678 111.458 108.800 -0.033 0.000 2.246 77 G HA2 -0.381 3.578 3.960 -0.001 0.000 0.273 77 G HA3 -0.381 3.578 3.960 -0.001 0.000 0.273 77 G C 0.857 175.712 174.900 -0.075 0.000 1.055 77 G CA 0.887 45.976 45.100 -0.017 0.000 0.851 77 G HN 0.298 nan 8.290 nan 0.000 0.500 78 K N -1.324 118.960 120.400 -0.193 0.000 2.074 78 K HA -0.127 4.193 4.320 -0.001 0.000 0.209 78 K C 1.263 177.599 176.600 -0.440 0.000 1.048 78 K CA 1.867 57.903 56.287 -0.418 0.000 0.926 78 K CB -0.101 31.948 32.500 -0.752 0.000 0.713 78 K HN 0.613 nan 8.250 nan 0.000 0.444 79 Y N -0.861 119.485 120.300 0.076 0.000 2.636 79 Y HA 0.363 4.912 4.550 -0.001 0.000 0.260 79 Y C 1.540 177.468 175.900 0.046 0.000 1.177 79 Y CA -0.582 57.546 58.100 0.047 0.000 1.209 79 Y CB -0.181 38.295 38.460 0.028 0.000 1.166 79 Y HN -0.022 nan 8.280 nan 0.000 0.531 80 A N 0.404 123.301 122.820 0.129 0.000 1.948 80 A HA -0.242 4.078 4.320 -0.001 0.000 0.220 80 A C 1.905 179.539 177.584 0.083 0.000 1.177 80 A CA 2.086 54.186 52.037 0.106 0.000 0.636 80 A CB -0.274 18.765 19.000 0.066 0.000 0.815 80 A HN 0.365 nan 8.150 nan 0.000 0.449 81 E N -0.268 119.972 120.200 0.067 0.000 2.265 81 E HA -0.115 4.234 4.350 -0.001 0.000 0.196 81 E C 2.006 178.627 176.600 0.035 0.000 0.996 81 E CA 0.936 57.364 56.400 0.046 0.000 0.832 81 E CB -0.208 29.515 29.700 0.039 0.000 0.756 81 E HN 0.646 nan 8.360 nan 0.000 0.491 82 R N -0.081 120.450 120.500 0.053 0.000 2.275 82 R HA 0.166 4.505 4.340 -0.001 0.000 0.199 82 R C 0.190 176.466 176.300 -0.040 0.000 0.989 82 R CA 0.290 56.399 56.100 0.015 0.000 1.016 82 R CB 0.169 30.490 30.300 0.036 0.000 0.918 82 R HN 0.154 nan 8.270 nan 0.000 0.473 83 I N 1.994 122.542 120.570 -0.037 0.000 2.291 83 I HA 0.144 4.314 4.170 -0.001 0.000 0.290 83 I C -0.564 175.423 176.117 -0.217 0.000 1.050 83 I CA -0.563 60.646 61.300 -0.152 0.000 1.245 83 I CB 1.543 39.478 38.000 -0.108 0.000 1.405 83 I HN -0.235 nan 8.210 nan 0.000 0.478 84 V N 7.192 126.922 119.914 -0.306 0.000 2.398 84 V HA 0.378 4.497 4.120 -0.001 0.000 0.286 84 V C -0.193 175.621 176.094 -0.467 0.000 1.026 84 V CA -0.548 61.584 62.300 -0.280 0.000 0.868 84 V CB 1.279 32.985 31.823 -0.196 0.000 0.982 84 V HN 0.337 nan 8.190 nan 0.000 0.443 85 F N 3.117 122.912 119.950 -0.258 0.000 2.385 85 F HA 0.600 5.126 4.527 -0.001 0.000 0.336 85 F C 0.388 175.960 175.800 -0.379 0.000 1.100 85 F CA -0.235 57.646 58.000 -0.199 0.000 1.116 85 F CB 1.069 39.978 39.000 -0.151 0.000 1.166 85 F HN 0.507 nan 8.300 nan 0.000 0.511 86 H N 0.064 119.243 119.070 0.181 0.000 2.589 86 H HA 0.344 4.899 4.556 -0.001 0.000 0.351 86 H C -0.559 174.866 175.328 0.161 0.000 1.074 86 H CA -0.986 55.166 56.048 0.173 0.000 1.203 86 H CB 1.482 31.392 29.762 0.246 0.000 1.558 86 H HN 0.434 nan 8.280 nan 0.000 0.522 87 R N 4.006 124.624 120.500 0.197 0.000 2.612 87 R HA 0.274 4.614 4.340 -0.001 0.000 0.273 87 R C -1.079 175.298 176.300 0.128 0.000 1.376 87 R CA 0.041 56.215 56.100 0.123 0.000 1.171 87 R CB -0.619 29.718 30.300 0.062 0.000 1.151 87 R HN 0.608 nan 8.270 nan 0.000 0.560 88 I N 6.864 127.517 120.570 0.139 0.000 2.497 88 I HA 0.313 4.482 4.170 -0.001 0.000 0.284 88 I C -2.119 174.033 176.117 0.059 0.000 1.060 88 I CA -2.581 58.778 61.300 0.099 0.000 1.071 88 I CB 2.357 40.436 38.000 0.131 0.000 1.216 88 I HN 0.438 nan 8.210 nan 0.000 0.442 89 P HA 0.109 nan 4.420 nan 0.000 0.268 89 P C -0.512 176.777 177.300 -0.018 0.000 1.205 89 P CA 0.227 63.318 63.100 -0.015 0.000 0.771 89 P CB 0.996 32.679 31.700 -0.028 0.000 0.858 90 T N -0.984 113.580 114.554 0.016 0.000 2.883 90 T HA 0.383 4.733 4.350 -0.001 0.000 0.301 90 T C 0.472 175.245 174.700 0.123 0.000 1.158 90 T CA -0.699 61.405 62.100 0.007 0.000 1.007 90 T CB 1.342 70.251 68.868 0.069 0.000 1.186 90 T HN 0.196 nan 8.240 nan 0.000 0.499 91 N N 0.498 119.196 118.700 -0.003 0.000 2.436 91 N HA 0.215 4.954 4.740 -0.001 0.000 0.178 91 N C -0.276 175.145 175.510 -0.149 0.000 1.026 91 N CA 0.405 53.464 53.050 0.016 0.000 0.880 91 N CB 0.278 38.776 38.487 0.019 0.000 1.061 91 N HN 0.888 nan 8.380 nan 0.000 0.434 92 D N -1.333 118.953 120.400 -0.191 0.000 2.614 92 D HA 0.540 5.179 4.640 -0.001 0.000 0.264 92 D C -0.565 175.550 176.300 -0.309 0.000 1.092 92 D CA -1.078 52.694 54.000 -0.380 0.000 1.071 92 D CB 0.911 41.463 40.800 -0.414 0.000 1.443 92 D HN -0.048 nan 8.370 nan 0.000 0.528 93 A N -0.741 121.684 122.820 -0.658 0.000 2.387 93 A HA 0.205 4.524 4.320 -0.001 0.000 0.234 93 A C -0.247 177.153 177.584 -0.306 0.000 1.253 93 A CA -0.750 51.052 52.037 -0.392 0.000 0.894 93 A CB -0.725 18.059 19.000 -0.360 0.000 0.963 93 A HN 0.511 nan 8.150 nan 0.000 0.508 94 W N -1.001 120.330 121.300 0.053 0.000 1.438 94 W HA 0.240 4.900 4.660 -0.001 0.000 0.455 94 W C 1.243 177.430 176.519 -0.553 0.000 0.656 94 W CA -0.908 56.388 57.345 -0.083 0.000 2.049 94 W CB -0.385 29.094 29.460 0.033 0.000 1.683 94 W HN 0.335 nan 8.180 nan 0.000 0.228 95 C N 1.131 120.232 119.300 -0.332 0.000 2.410 95 C HA -0.237 4.222 4.460 -0.001 0.000 0.281 95 C C 3.104 177.944 174.990 -0.250 0.000 1.318 95 C CA 1.194 59.915 59.018 -0.496 0.000 1.776 95 C CB -0.768 26.941 27.740 -0.050 0.000 1.942 95 C HN 0.642 nan 8.230 nan 0.000 0.508 96 R N 1.265 121.710 120.500 -0.092 0.000 2.081 96 R HA -0.071 4.269 4.340 -0.001 0.000 0.235 96 R C 1.600 177.910 176.300 0.017 0.000 1.131 96 R CA 2.411 58.474 56.100 -0.061 0.000 0.960 96 R CB -0.760 29.437 30.300 -0.171 0.000 0.856 96 R HN 0.513 nan 8.270 nan 0.000 0.436 97 D N -1.167 119.244 120.400 0.019 0.000 2.216 97 D HA -0.062 4.577 4.640 -0.001 0.000 0.208 97 D C 1.481 177.748 176.300 -0.055 0.000 0.960 97 D CA 1.444 55.512 54.000 0.114 0.000 0.861 97 D CB -0.200 40.886 40.800 0.478 0.000 0.985 97 D HN 0.689 nan 8.370 nan 0.000 0.493 98 H N -1.038 117.859 119.070 -0.288 0.000 2.740 98 H HA 0.362 4.917 4.556 -0.001 0.000 0.265 98 H C 1.052 176.220 175.328 -0.268 0.000 0.978 98 H CA 0.005 55.760 56.048 -0.488 0.000 1.198 98 H CB 0.342 29.573 29.762 -0.884 0.000 1.467 98 H HN -0.103 nan 8.280 nan 0.000 0.511 99 G N 2.730 111.404 108.800 -0.210 0.000 2.684 99 G HA2 0.176 4.135 3.960 -0.001 0.000 0.255 99 G HA3 0.176 4.135 3.960 -0.001 0.000 0.255 99 G C -2.180 172.426 174.900 -0.491 0.000 1.219 99 G CA -1.114 43.838 45.100 -0.247 0.000 0.901 99 G HN 0.182 nan 8.290 nan 0.000 0.548 100 P HA 0.010 nan 4.420 nan 0.000 0.269 100 P C -0.585 176.052 177.300 -1.105 0.000 1.252 100 P CA 0.054 62.582 63.100 -0.953 0.000 0.780 100 P CB 0.291 31.240 31.700 -1.251 0.000 0.829 101 N N 3.978 122.295 118.700 -0.640 0.000 2.807 101 N HA 0.078 4.817 4.740 -0.001 0.000 0.259 101 N C -0.511 174.879 175.510 -0.200 0.000 1.149 101 N CA -0.565 52.329 53.050 -0.260 0.000 1.042 101 N CB -0.150 38.377 38.487 0.066 0.000 1.367 101 N HN 0.268 nan 8.380 nan 0.000 0.516 102 Y N 1.538 121.781 120.300 -0.095 0.000 2.511 102 Y HA 0.132 4.681 4.550 -0.001 0.000 0.332 102 Y C 0.806 176.698 175.900 -0.014 0.000 1.177 102 Y CA -0.185 57.883 58.100 -0.053 0.000 1.422 102 Y CB 0.682 39.127 38.460 -0.025 0.000 1.271 102 Y HN 0.130 nan 8.280 nan 0.000 0.550 103 V N 1.555 121.569 119.914 0.166 0.000 3.114 103 V HA 0.573 4.693 4.120 -0.001 0.000 0.308 103 V C -1.041 175.181 176.094 0.213 0.000 1.168 103 V CA -1.290 61.096 62.300 0.143 0.000 1.015 103 V CB 2.293 34.190 31.823 0.123 0.000 1.050 103 V HN 0.433 nan 8.190 nan 0.000 0.433 104 I N 2.445 123.167 120.570 0.254 0.000 2.315 104 I HA 0.548 4.717 4.170 -0.001 0.000 0.291 104 I C 0.283 176.546 176.117 0.245 0.000 1.006 104 I CA -0.160 61.287 61.300 0.245 0.000 1.265 104 I CB 1.185 39.352 38.000 0.280 0.000 1.387 104 I HN 0.875 nan 8.210 nan 0.000 0.475 105 R N 4.342 124.944 120.500 0.170 0.000 2.312 105 R HA 0.567 4.906 4.340 -0.001 0.000 0.311 105 R C -0.901 175.355 176.300 -0.074 0.000 1.004 105 R CA -0.198 55.915 56.100 0.022 0.000 0.902 105 R CB 1.023 31.371 30.300 0.080 0.000 1.073 105 R HN 0.651 nan 8.270 nan 0.000 0.457 106 T N 4.269 118.721 114.554 -0.170 0.000 2.812 106 T HA 0.288 4.637 4.350 -0.001 0.000 0.282 106 T C -1.261 173.347 174.700 -0.153 0.000 0.990 106 T CA -0.526 61.492 62.100 -0.137 0.000 0.960 106 T CB 1.436 70.225 68.868 -0.130 0.000 0.948 106 T HN 0.617 nan 8.240 nan 0.000 0.438 107 Q N 2.370 122.109 119.800 -0.102 0.000 2.313 107 Q HA 0.255 4.594 4.340 -0.001 0.000 0.260 107 Q C -1.259 174.713 176.000 -0.047 0.000 0.972 107 Q CA -0.546 55.207 55.803 -0.084 0.000 0.886 107 Q CB 1.085 29.771 28.738 -0.087 0.000 1.373 107 Q HN 0.667 nan 8.270 nan 0.000 0.416 108 D N 3.134 123.512 120.400 -0.037 0.000 2.751 108 D HA -0.225 4.414 4.640 -0.001 0.000 0.233 108 D C 0.628 176.924 176.300 -0.007 0.000 1.149 108 D CA 1.819 55.809 54.000 -0.018 0.000 0.682 108 D CB -1.101 39.692 40.800 -0.011 0.000 1.068 108 D HN 1.159 nan 8.370 nan 0.000 0.429 109 G N 0.098 108.890 108.800 -0.013 0.000 2.184 109 G HA2 -0.382 3.577 3.960 -0.001 0.000 0.264 109 G HA3 -0.382 3.577 3.960 -0.001 0.000 0.264 109 G C 0.315 175.220 174.900 0.008 0.000 0.975 109 G CA 1.010 46.113 45.100 0.004 0.000 0.642 109 G HN 0.771 nan 8.290 nan 0.000 0.536 110 R N -0.655 119.839 120.500 -0.010 0.000 2.589 110 R HA 0.847 5.186 4.340 -0.001 0.000 0.293 110 R C -0.170 176.110 176.300 -0.033 0.000 0.963 110 R CA -1.007 55.090 56.100 -0.005 0.000 0.905 110 R CB 1.096 31.399 30.300 0.005 0.000 1.144 110 R HN 0.231 nan 8.270 nan 0.000 0.459 111 R N 1.845 122.325 120.500 -0.032 0.000 2.562 111 R HA 0.419 4.758 4.340 -0.001 0.000 0.298 111 R C -1.257 175.040 176.300 -0.006 0.000 0.961 111 R CA -0.918 55.155 56.100 -0.045 0.000 0.881 111 R CB 1.649 31.887 30.300 -0.105 0.000 1.159 111 R HN 0.953 nan 8.270 nan 0.000 0.450 112 D N 1.166 121.576 120.400 0.017 0.000 2.602 112 D HA 0.145 4.784 4.640 -0.001 0.000 0.236 112 D C -1.229 175.117 176.300 0.077 0.000 1.209 112 D CA -0.990 53.034 54.000 0.040 0.000 0.831 112 D CB 1.440 42.262 40.800 0.037 0.000 1.478 112 D HN 0.217 nan 8.370 nan 0.000 0.438 113 K N 0.550 121.001 120.400 0.084 0.000 2.234 113 K HA 0.534 4.853 4.320 -0.001 0.000 0.282 113 K C -0.330 176.350 176.600 0.133 0.000 1.039 113 K CA -0.613 55.748 56.287 0.124 0.000 0.928 113 K CB 0.873 33.440 32.500 0.112 0.000 1.039 113 K HN 0.453 nan 8.250 nan 0.000 0.470 114 V N 1.456 121.459 119.914 0.149 0.000 3.160 114 V HA 0.612 4.731 4.120 -0.001 0.000 0.310 114 V C -0.407 175.699 176.094 0.021 0.000 1.181 114 V CA -1.065 61.287 62.300 0.087 0.000 1.047 114 V CB 1.408 33.288 31.823 0.095 0.000 1.068 114 V HN 0.743 nan 8.190 nan 0.000 0.441 118 W N 1.345 122.540 121.300 -0.176 0.000 2.390 118 W HA 0.537 5.196 4.660 -0.002 0.000 0.362 118 W C 0.698 177.188 176.519 -0.050 0.000 1.206 118 W CA -0.440 56.832 57.345 -0.123 0.000 1.355 118 W CB 0.562 29.974 29.460 -0.079 0.000 1.278 118 W HN 0.176 nan 8.180 nan 0.000 0.653 119 E N 0.547 120.894 120.200 0.245 0.000 2.319 119 E HA 0.146 4.495 4.350 -0.001 0.000 0.268 119 E C -1.557 175.184 176.600 0.234 0.000 1.050 119 E CA -0.734 55.773 56.400 0.179 0.000 0.878 119 E CB 1.321 31.095 29.700 0.124 0.000 1.066 119 E HN 0.378 nan 8.360 nan 0.000 0.406 120 Y N 1.478 121.798 120.300 0.035 0.000 2.425 120 Y HA 0.264 4.814 4.550 -0.000 0.000 0.344 120 Y C -0.096 175.636 175.900 -0.280 0.000 0.969 120 Y CA -0.760 57.317 58.100 -0.039 0.000 1.052 120 Y CB 1.076 39.547 38.460 0.019 0.000 1.215 120 Y HN 0.576 nan 8.280 nan 0.000 0.451 121 N N 3.639 121.738 118.700 -1.002 0.000 2.536 121 N HA 0.424 5.164 4.740 -0.001 0.000 0.286 121 N C -0.534 174.156 175.510 -1.366 0.000 1.577 121 N CA -0.085 52.116 53.050 -1.415 0.000 0.883 121 N CB 0.826 38.941 38.487 -0.620 0.000 1.390 121 N HN 0.859 nan 8.380 nan 0.000 0.491 122 A N 0.838 122.638 122.820 -1.700 0.000 2.519 122 A HA -0.188 4.131 4.320 -0.001 0.000 0.297 122 A C 0.403 177.738 177.584 -0.414 0.000 1.472 122 A CA 0.637 52.100 52.037 -0.957 0.000 0.739 122 A CB -2.410 16.404 19.000 -0.310 0.000 1.096 122 A HN 0.683 nan 8.150 nan 0.000 0.414 123 W N -2.155 118.918 121.300 -0.379 0.000 6.486 123 W HA -0.070 4.588 4.660 -0.002 0.000 0.411 123 W C 1.290 177.702 176.519 -0.178 0.000 1.595 123 W CA 1.641 58.863 57.345 -0.205 0.000 1.075 123 W CB -2.251 27.122 29.460 -0.145 0.000 2.798 123 W HN 2.620 nan 8.180 nan 0.000 1.534 124 G N -1.618 107.159 108.800 -0.038 0.000 2.142 124 G HA2 0.258 4.217 3.960 -0.001 0.000 0.225 124 G HA3 0.258 4.217 3.960 -0.001 0.000 0.225 124 G C 1.012 175.878 174.900 -0.057 0.000 1.015 124 G CA 0.790 45.864 45.100 -0.043 0.000 0.716 124 G HN 1.933 nan 8.290 nan 0.000 0.508 125 G N -0.861 107.873 108.800 -0.110 0.000 2.225 125 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.264 125 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.264 125 G C 0.819 175.697 174.900 -0.037 0.000 1.060 125 G CA 1.210 46.291 45.100 -0.032 0.000 0.833 125 G HN 0.936 nan 8.290 nan 0.000 0.498 126 K N -1.561 118.794 120.400 -0.075 0.000 2.356 126 K HA 0.242 4.561 4.320 -0.001 0.000 0.195 126 K C 0.275 176.570 176.600 -0.509 0.000 1.037 126 K CA 0.614 56.746 56.287 -0.258 0.000 1.014 126 K CB 0.461 32.802 32.500 -0.265 0.000 0.815 126 K HN 0.546 nan 8.250 nan 0.000 0.507 127 Y N 0.130 120.404 120.300 -0.044 0.000 2.605 127 Y HA 0.413 4.962 4.550 -0.001 0.000 0.343 127 Y C -0.603 175.341 175.900 0.074 0.000 1.036 127 Y CA -1.096 56.989 58.100 -0.025 0.000 1.065 127 Y CB 2.308 40.711 38.460 -0.095 0.000 1.288 127 Y HN -0.198 nan 8.280 nan 0.000 0.481 128 E N 1.423 121.746 120.200 0.204 0.000 2.400 128 E HA 0.329 4.679 4.350 -0.001 0.000 0.285 128 E C -2.727 173.898 176.600 0.043 0.000 1.005 128 E CA -1.705 54.758 56.400 0.105 0.000 0.816 128 E CB 2.273 31.988 29.700 0.026 0.000 1.220 128 E HN 0.426 nan 8.360 nan 0.000 0.426 129 P HA 0.250 nan 4.420 nan 0.000 0.280 129 P C -0.809 176.484 177.300 -0.011 0.000 1.272 129 P CA -0.213 62.818 63.100 -0.116 0.000 0.819 129 P CB 0.533 32.153 31.700 -0.134 0.000 1.122 130 Y N -2.268 118.049 120.300 0.027 0.000 2.779 130 Y HA 0.222 4.771 4.550 -0.002 0.000 0.251 130 Y C 1.114 177.053 175.900 0.066 0.000 1.145 130 Y CA -0.556 57.587 58.100 0.072 0.000 1.201 130 Y CB -0.827 37.694 38.460 0.103 0.000 1.281 130 Y HN 0.165 nan 8.280 nan 0.000 0.563 131 D N 0.184 120.564 120.400 -0.034 0.000 2.144 131 D HA -0.206 4.433 4.640 -0.001 0.000 0.200 131 D C 0.840 177.153 176.300 0.021 0.000 0.978 131 D CA 1.472 55.474 54.000 0.002 0.000 0.833 131 D CB -0.074 40.679 40.800 -0.078 0.000 0.961 131 D HN 0.347 nan 8.370 nan 0.000 0.470 132 D N 0.914 121.310 120.400 -0.008 0.000 2.123 132 D HA -0.105 4.535 4.640 -0.001 0.000 0.200 132 D C 1.581 177.813 176.300 -0.114 0.000 0.976 132 D CA 0.793 54.764 54.000 -0.048 0.000 0.831 132 D CB -0.135 40.638 40.800 -0.045 0.000 0.974 132 D HN 0.179 nan 8.370 nan 0.000 0.469 133 D N 0.587 120.901 120.400 -0.143 0.000 2.123 133 D HA -0.155 4.484 4.640 -0.001 0.000 0.196 133 D C 1.753 177.915 176.300 -0.231 0.000 0.992 133 D CA 0.766 54.502 54.000 -0.439 0.000 0.833 133 D CB -0.434 40.142 40.800 -0.373 0.000 0.954 133 D HN 0.090 nan 8.370 nan 0.000 0.455 134 N N 0.351 119.084 118.700 0.056 0.000 2.289 134 N HA -0.092 4.647 4.740 -0.001 0.000 0.184 134 N C 1.276 176.790 175.510 0.006 0.000 1.016 134 N CA 1.149 54.270 53.050 0.119 0.000 0.872 134 N CB -0.054 38.582 38.487 0.248 0.000 0.973 134 N HN 0.089 nan 8.380 nan 0.000 0.433 135 A N -0.826 121.971 122.820 -0.039 0.000 2.218 135 A HA 0.156 4.476 4.320 -0.001 0.000 0.209 135 A C 2.158 179.677 177.584 -0.108 0.000 1.168 135 A CA 0.155 52.153 52.037 -0.065 0.000 0.804 135 A CB -0.177 18.792 19.000 -0.051 0.000 0.834 135 A HN 0.104 nan 8.150 nan 0.000 0.482 136 V N 1.024 120.852 119.914 -0.142 0.000 2.282 136 V HA -0.216 3.904 4.120 -0.001 0.000 0.249 136 V C -0.097 175.864 176.094 -0.221 0.000 1.057 136 V CA 2.785 64.988 62.300 -0.163 0.000 1.032 136 V CB -1.456 30.285 31.823 -0.136 0.000 0.645 136 V HN 0.380 nan 8.190 nan 0.000 0.447 137 P HA -0.187 nan 4.420 nan 0.000 0.216 137 P C 1.691 178.825 177.300 -0.277 0.000 1.150 137 P CA 1.626 64.534 63.100 -0.319 0.000 0.837 137 P CB 0.054 31.589 31.700 -0.275 0.000 0.786 138 E N -0.388 119.696 120.200 -0.192 0.000 2.106 138 E HA -0.164 4.185 4.350 -0.001 0.000 0.192 138 E C 2.030 178.551 176.600 -0.131 0.000 0.984 138 E CA 0.821 57.132 56.400 -0.149 0.000 0.806 138 E CB -0.057 29.579 29.700 -0.108 0.000 0.750 138 E HN 0.108 nan 8.360 nan 0.000 0.458 139 R N -0.112 120.311 120.500 -0.127 0.000 2.115 139 R HA -0.055 4.284 4.340 -0.001 0.000 0.226 139 R C 2.381 178.611 176.300 -0.118 0.000 1.100 139 R CA 0.963 57.010 56.100 -0.089 0.000 0.980 139 R CB -0.059 30.206 30.300 -0.059 0.000 0.875 139 R HN 0.118 nan 8.270 nan 0.000 0.445 140 V N 1.152 120.918 119.914 -0.247 0.000 2.307 140 V HA -0.204 3.915 4.120 -0.001 0.000 0.245 140 V C 2.492 178.457 176.094 -0.215 0.000 1.045 140 V CA 1.939 64.013 62.300 -0.377 0.000 1.024 140 V CB -0.669 30.680 31.823 -0.790 0.000 0.651 140 V HN 0.362 nan 8.190 nan 0.000 0.449 141 A N -0.024 122.669 122.820 -0.212 0.000 1.940 141 A HA -0.298 4.021 4.320 -0.001 0.000 0.219 141 A C 2.339 179.894 177.584 -0.048 0.000 1.176 141 A CA 2.363 54.326 52.037 -0.123 0.000 0.631 141 A CB -0.506 18.409 19.000 -0.141 0.000 0.814 141 A HN 0.560 nan 8.150 nan 0.000 0.446 142 K N -0.321 120.051 120.400 -0.047 0.000 2.026 142 K HA -0.065 4.254 4.320 -0.001 0.000 0.208 142 K C 2.155 178.775 176.600 0.033 0.000 1.048 142 K CA 1.281 57.563 56.287 -0.007 0.000 0.929 142 K CB -0.383 32.111 32.500 -0.010 0.000 0.713 142 K HN 0.327 nan 8.250 nan 0.000 0.439 143 A N 1.045 123.896 122.820 0.053 0.000 1.940 143 A HA -0.184 4.136 4.320 -0.001 0.000 0.219 143 A C 1.774 179.445 177.584 0.145 0.000 1.176 143 A CA 1.549 53.665 52.037 0.131 0.000 0.631 143 A CB -0.349 18.777 19.000 0.210 0.000 0.814 143 A HN 0.545 nan 8.150 nan 0.000 0.446 144 Q N -1.666 118.206 119.800 0.120 0.000 2.319 144 Q HA 0.288 4.628 4.340 -0.001 0.000 0.202 144 Q C 0.856 176.911 176.000 0.093 0.000 0.896 144 Q CA 0.227 56.112 55.803 0.137 0.000 0.942 144 Q CB 0.314 29.160 28.738 0.180 0.000 1.083 144 Q HN 0.831 nan 8.270 nan 0.000 0.510 145 G N 1.755 110.593 108.800 0.064 0.000 2.273 145 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.280 145 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.280 145 G C -0.207 174.718 174.900 0.042 0.000 1.047 145 G CA 0.140 45.268 45.100 0.046 0.000 0.869 145 G HN 0.229 nan 8.290 nan 0.000 0.502 146 L N -0.490 120.755 121.223 0.036 0.000 2.331 146 L HA 0.553 4.892 4.340 -0.001 0.000 0.275 146 L C -1.463 175.409 176.870 0.004 0.000 1.022 146 L CA -2.402 52.459 54.840 0.036 0.000 0.812 146 L CB 1.489 43.588 42.059 0.066 0.000 1.257 146 L HN -0.059 nan 8.230 nan 0.000 0.435 150 S N 1.451 116.933 115.700 -0.363 0.000 2.475 150 S HA 0.528 4.997 4.470 -0.001 0.000 0.298 150 S C 0.937 175.178 174.600 -0.599 0.000 1.119 150 S CA 0.111 58.048 58.200 -0.439 0.000 1.085 150 S CB 1.818 64.867 63.200 -0.252 0.000 1.028 150 S HN 1.079 nan 8.310 nan 0.000 0.489 151 T N 0.029 114.090 114.554 -0.821 0.000 3.044 151 T HA 0.458 4.807 4.350 -0.001 0.000 0.255 151 T C 1.050 175.567 174.700 -0.305 0.000 1.073 151 T CA 0.530 62.091 62.100 -0.898 0.000 1.125 151 T CB -0.550 67.490 68.868 -1.380 0.000 0.908 151 T HN 1.288 nan 8.240 nan 0.000 0.480 155 L N 3.900 125.185 121.223 0.103 0.000 2.611 155 L HA 0.753 5.092 4.340 -0.001 0.000 0.260 155 L C -0.914 175.922 176.870 -0.057 0.000 0.924 155 L CA 0.040 54.801 54.840 -0.131 0.000 0.901 155 L CB 2.350 44.008 42.059 -0.669 0.000 1.369 155 L HN 0.734 nan 8.230 nan 0.000 0.415 156 E N 2.202 122.383 120.200 -0.031 0.000 2.204 156 E HA 0.562 4.912 4.350 -0.001 0.000 0.276 156 E C 0.839 177.353 176.600 -0.144 0.000 0.974 156 E CA 0.177 56.614 56.400 0.060 0.000 0.815 156 E CB 1.666 31.534 29.700 0.280 0.000 1.119 156 E HN 0.740 nan 8.360 nan 0.000 0.393 157 G N 2.088 110.839 108.800 -0.082 0.000 2.448 157 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.219 157 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.219 157 G C 1.244 176.021 174.900 -0.205 0.000 1.127 157 G CA 0.610 45.640 45.100 -0.116 0.000 0.766 157 G HN 0.640 nan 8.290 nan 0.000 0.552 158 G N 0.266 108.894 108.800 -0.287 0.000 2.744 158 G HA2 0.238 4.198 3.960 -0.001 0.000 0.211 158 G HA3 0.238 4.198 3.960 -0.001 0.000 0.211 158 G C 1.542 175.976 174.900 -0.776 0.000 1.143 158 G CA 1.036 45.887 45.100 -0.415 0.000 0.788 158 G HN 0.587 nan 8.290 nan 0.000 0.534 159 A N 0.027 122.376 122.820 -0.785 0.000 2.238 159 A HA 0.574 4.894 4.320 -0.001 0.000 0.210 159 A C 0.922 178.310 177.584 -0.327 0.000 1.179 159 A CA 0.167 51.875 52.037 -0.549 0.000 0.827 159 A CB -0.253 18.543 19.000 -0.340 0.000 0.856 159 A HN 0.598 nan 8.150 nan 0.000 0.488 160 I N -4.894 115.500 120.570 -0.292 0.000 2.934 160 I HA 0.667 4.836 4.170 -0.001 0.000 0.306 160 I C -1.687 174.344 176.117 -0.143 0.000 1.110 160 I CA -1.039 60.123 61.300 -0.230 0.000 1.019 160 I CB 2.420 40.265 38.000 -0.257 0.000 1.227 160 I HN -0.093 nan 8.210 nan 0.000 0.434 161 D N 3.411 123.766 120.400 -0.076 0.000 2.891 161 D HA 0.414 5.054 4.640 -0.001 0.000 0.224 161 D C -1.417 174.983 176.300 0.167 0.000 1.321 161 D CA -0.188 53.831 54.000 0.032 0.000 0.929 161 D CB 2.854 43.670 40.800 0.026 0.000 1.551 161 D HN 0.652 nan 8.370 nan 0.000 0.574 162 V N 2.163 122.124 119.914 0.077 0.000 2.732 162 V HA 0.558 4.677 4.120 -0.001 0.000 0.310 162 V C 0.873 176.825 176.094 -0.237 0.000 1.053 162 V CA -0.623 61.650 62.300 -0.045 0.000 0.957 162 V CB 1.777 33.506 31.823 -0.157 0.000 1.018 162 V HN 0.628 nan 8.190 nan 0.000 0.452 163 N N 1.289 119.613 118.700 -0.627 0.000 2.280 163 N HA 0.171 4.911 4.740 -0.001 0.000 0.192 163 N C 1.196 176.568 175.510 -0.231 0.000 1.109 163 N CA 0.762 53.402 53.050 -0.684 0.000 0.855 163 N CB 0.677 38.368 38.487 -1.326 0.000 0.974 163 N HN 1.847 nan 8.380 nan 0.000 0.482 164 G N -0.653 107.995 108.800 -0.253 0.000 2.148 164 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.254 164 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.254 164 G C 0.504 175.515 174.900 0.185 0.000 0.981 164 G CA 0.420 45.468 45.100 -0.088 0.000 0.670 164 G HN 0.990 nan 8.290 nan 0.000 0.528 165 A N -1.258 121.608 122.820 0.076 0.000 2.569 165 A HA 0.744 5.063 4.320 -0.001 0.000 0.284 165 A C 1.803 179.425 177.584 0.063 0.000 0.948 165 A CA 1.460 53.561 52.037 0.107 0.000 1.007 165 A CB 0.027 19.071 19.000 0.073 0.000 1.232 165 A HN 2.246 nan 8.150 nan 0.000 0.530 166 G N -0.748 108.080 108.800 0.046 0.000 2.255 166 G HA2 -0.117 3.843 3.960 -0.001 0.000 0.196 166 G HA3 -0.117 3.843 3.960 -0.001 0.000 0.196 166 G C -0.005 174.898 174.900 0.005 0.000 0.998 166 G CA -0.049 45.075 45.100 0.039 0.000 0.656 166 G HN 0.436 nan 8.290 nan 0.000 0.490 167 L N 0.813 122.003 121.223 -0.055 0.000 2.343 167 L HA 0.863 5.202 4.340 -0.001 0.000 0.275 167 L C -0.007 176.852 176.870 -0.018 0.000 1.056 167 L CA -0.967 53.858 54.840 -0.026 0.000 0.804 167 L CB 1.853 43.898 42.059 -0.024 0.000 1.203 167 L HN 0.201 nan 8.230 nan 0.000 0.440 168 L N 3.514 124.770 121.223 0.056 0.000 2.439 168 L HA 0.507 4.847 4.340 -0.001 0.000 0.270 168 L C -1.445 175.435 176.870 0.017 0.000 0.972 168 L CA -0.613 54.246 54.840 0.032 0.000 0.836 168 L CB 2.028 44.043 42.059 -0.073 0.000 1.255 168 L HN 0.445 nan 8.230 nan 0.000 0.404 169 L N 4.740 126.010 121.223 0.078 0.000 2.295 169 L HA 0.779 5.119 4.340 -0.001 0.000 0.285 169 L C -0.140 176.612 176.870 -0.197 0.000 1.035 169 L CA 0.657 55.455 54.840 -0.071 0.000 0.806 169 L CB 1.742 43.731 42.059 -0.117 0.000 1.214 169 L HN 0.777 nan 8.230 nan 0.000 0.426 170 T N 1.637 116.017 114.554 -0.290 0.000 2.645 170 T HA 0.715 5.064 4.350 -0.001 0.000 0.300 170 T C -1.133 173.451 174.700 -0.194 0.000 1.210 170 T CA 0.187 62.096 62.100 -0.318 0.000 1.034 170 T CB 1.363 69.903 68.868 -0.547 0.000 1.537 170 T HN 0.812 nan 8.240 nan 0.000 0.492 171 T N -0.920 113.577 114.554 -0.095 0.000 2.900 171 T HA 0.496 4.845 4.350 -0.001 0.000 0.295 171 T C 0.902 175.767 174.700 0.274 0.000 1.044 171 T CA -0.373 61.773 62.100 0.076 0.000 0.995 171 T CB 1.339 70.225 68.868 0.029 0.000 1.072 171 T HN 0.447 nan 8.240 nan 0.000 0.473 172 T N 1.712 116.474 114.554 0.348 0.000 2.821 172 T HA 0.021 4.370 4.350 -0.001 0.000 0.267 172 T C 2.413 177.205 174.700 0.153 0.000 1.046 172 T CA 1.392 63.677 62.100 0.308 0.000 1.139 172 T CB -0.680 68.261 68.868 0.121 0.000 0.871 172 T HN 0.861 nan 8.240 nan 0.000 0.454 173 A N 0.184 123.059 122.820 0.093 0.000 1.948 173 A HA -0.178 4.142 4.320 -0.001 0.000 0.220 173 A C 2.680 180.287 177.584 0.039 0.000 1.177 173 A CA 1.872 53.932 52.037 0.039 0.000 0.636 173 A CB -1.270 17.735 19.000 0.007 0.000 0.815 173 A HN 0.637 nan 8.150 nan 0.000 0.449 174 C N -1.902 117.437 119.300 0.064 0.000 2.684 174 C HA 0.272 4.731 4.460 -0.001 0.000 0.283 174 C C 2.316 177.362 174.990 0.092 0.000 1.346 174 C CA 0.836 59.889 59.018 0.058 0.000 1.707 174 C CB -1.195 26.590 27.740 0.075 0.000 2.137 174 C HN 0.460 nan 8.230 nan 0.000 0.544 175 L N 1.215 122.526 121.223 0.147 0.000 2.450 175 L HA 0.088 4.427 4.340 -0.001 0.000 0.224 175 L C 1.753 178.761 176.870 0.231 0.000 1.149 175 L CA 1.494 56.453 54.840 0.198 0.000 0.816 175 L CB -0.386 41.811 42.059 0.230 0.000 0.932 175 L HN 0.423 nan 8.230 nan 0.000 0.449 176 L N -1.413 119.918 121.223 0.180 0.000 2.808 176 L HA 0.169 4.508 4.340 -0.001 0.000 0.246 176 L C 0.614 177.504 176.870 0.033 0.000 1.153 176 L CA -0.267 54.614 54.840 0.068 0.000 0.956 176 L CB -0.122 41.918 42.059 -0.031 0.000 1.270 176 L HN 0.163 nan 8.230 nan 0.000 0.528 177 N N 1.796 120.522 118.700 0.042 0.000 2.475 177 N HA 0.063 4.803 4.740 -0.001 0.000 0.267 177 N C -1.795 173.725 175.510 0.016 0.000 1.169 177 N CA -1.189 51.872 53.050 0.018 0.000 0.947 177 N CB 1.810 40.303 38.487 0.010 0.000 1.061 177 N HN -0.135 nan 8.380 nan 0.000 0.466 178 P HA -0.109 nan 4.420 nan 0.000 0.223 178 P C 0.551 177.857 177.300 0.008 0.000 1.144 178 P CA 0.973 64.078 63.100 0.007 0.000 0.783 178 P CB 0.123 31.823 31.700 0.000 0.000 0.771 179 N N -1.459 117.243 118.700 0.004 0.000 2.521 179 N HA -0.074 4.665 4.740 -0.001 0.000 0.188 179 N C 1.410 176.919 175.510 -0.001 0.000 1.146 179 N CA 0.799 53.848 53.050 -0.001 0.000 0.893 179 N CB -0.382 38.099 38.487 -0.009 0.000 0.975 179 N HN 0.025 nan 8.380 nan 0.000 0.451 180 R N 0.403 120.910 120.500 0.013 0.000 2.038 180 R HA 0.214 4.554 4.340 -0.001 0.000 0.214 180 R C -0.087 176.231 176.300 0.031 0.000 1.249 180 R CA 0.716 56.826 56.100 0.018 0.000 1.025 180 R CB -0.841 29.481 30.300 0.036 0.000 0.911 180 R HN 0.308 nan 8.270 nan 0.000 0.456 181 N N 1.117 119.844 118.700 0.045 0.000 2.841 181 N HA 0.225 4.964 4.740 -0.001 0.000 0.257 181 N C -2.291 173.246 175.510 0.044 0.000 1.396 181 N CA -0.973 52.110 53.050 0.055 0.000 0.823 181 N CB 1.845 40.379 38.487 0.079 0.000 1.162 181 N HN -0.115 nan 8.380 nan 0.000 0.503 182 P HA -0.264 nan 4.420 nan 0.000 0.218 182 P C 1.296 178.611 177.300 0.026 0.000 1.154 182 P CA 1.400 64.514 63.100 0.024 0.000 0.872 182 P CB 0.234 31.946 31.700 0.021 0.000 0.790 183 S N -2.177 113.542 115.700 0.032 0.000 2.527 183 S HA 0.040 4.509 4.470 -0.001 0.000 0.222 183 S C 0.723 175.345 174.600 0.037 0.000 0.985 183 S CA 0.149 58.368 58.200 0.032 0.000 0.921 183 S CB -0.899 62.322 63.200 0.034 0.000 0.772 183 S HN -0.005 nan 8.310 nan 0.000 0.529 184 L N 1.307 122.558 121.223 0.046 0.000 2.334 184 L HA 0.723 5.062 4.340 -0.001 0.000 0.275 184 L C 0.829 177.724 176.870 0.041 0.000 1.036 184 L CA -0.700 54.173 54.840 0.055 0.000 0.807 184 L CB 1.329 43.438 42.059 0.082 0.000 1.231 184 L HN 0.270 nan 8.230 nan 0.000 0.438 185 G N 0.156 108.978 108.800 0.036 0.000 2.601 185 G HA2 0.271 4.230 3.960 -0.001 0.000 0.317 185 G HA3 0.271 4.230 3.960 -0.001 0.000 0.317 185 G C 0.338 175.248 174.900 0.017 0.000 1.246 185 G CA -0.485 44.621 45.100 0.010 0.000 1.012 185 G HN 0.706 nan 8.290 nan 0.000 0.494 186 K N -0.672 119.702 120.400 -0.042 0.000 2.063 186 K HA -0.125 4.195 4.320 -0.001 0.000 0.208 186 K C 2.598 179.221 176.600 0.038 0.000 1.048 186 K CA 1.877 58.122 56.287 -0.070 0.000 0.928 186 K CB -0.341 31.998 32.500 -0.269 0.000 0.713 186 K HN 0.431 nan 8.250 nan 0.000 0.442 187 A N 1.235 124.067 122.820 0.020 0.000 1.877 187 A HA -0.216 4.104 4.320 -0.001 0.000 0.216 187 A C 1.875 179.510 177.584 0.085 0.000 1.186 187 A CA 1.881 53.949 52.037 0.053 0.000 0.620 187 A CB -0.544 18.473 19.000 0.028 0.000 0.822 187 A HN 0.496 nan 8.150 nan 0.000 0.443 188 E N -0.382 119.866 120.200 0.079 0.000 2.077 188 E HA -0.146 4.203 4.350 -0.001 0.000 0.193 188 E C 1.889 178.572 176.600 0.139 0.000 0.989 188 E CA 1.227 57.685 56.400 0.096 0.000 0.800 188 E CB -0.292 29.458 29.700 0.083 0.000 0.746 188 E HN 0.704 nan 8.360 nan 0.000 0.452 189 I N 1.222 121.888 120.570 0.160 0.000 2.179 189 I HA -0.267 3.902 4.170 -0.001 0.000 0.242 189 I C 2.333 178.582 176.117 0.220 0.000 1.088 189 I CA 1.236 62.660 61.300 0.207 0.000 1.357 189 I CB -0.234 37.915 38.000 0.248 0.000 1.051 189 I HN 0.107 nan 8.210 nan 0.000 0.409 190 E N 0.832 121.178 120.200 0.242 0.000 2.110 190 E HA -0.231 4.118 4.350 -0.001 0.000 0.193 190 E C 2.345 179.040 176.600 0.158 0.000 0.988 190 E CA 1.272 57.804 56.400 0.219 0.000 0.804 190 E CB -0.161 29.688 29.700 0.249 0.000 0.745 190 E HN 0.520 nan 8.360 nan 0.000 0.458 191 A N 1.388 124.290 122.820 0.137 0.000 1.908 191 A HA -0.238 4.081 4.320 -0.001 0.000 0.218 191 A C 2.113 179.763 177.584 0.109 0.000 1.181 191 A CA 1.295 53.392 52.037 0.100 0.000 0.627 191 A CB -0.344 18.702 19.000 0.077 0.000 0.818 191 A HN 0.139 nan 8.150 nan 0.000 0.445 192 Q N -0.362 119.546 119.800 0.180 0.000 2.119 192 Q HA -0.060 4.279 4.340 -0.001 0.000 0.201 192 Q C 2.180 178.414 176.000 0.389 0.000 0.972 192 Q CA 1.146 57.124 55.803 0.292 0.000 0.847 192 Q CB -0.414 28.590 28.738 0.444 0.000 0.903 192 Q HN 0.740 nan 8.270 nan 0.000 0.433 193 L N -0.037 121.363 121.223 0.294 0.000 2.093 193 L HA -0.144 4.195 4.340 -0.001 0.000 0.208 193 L C 2.638 179.623 176.870 0.193 0.000 1.085 193 L CA 1.014 56.000 54.840 0.243 0.000 0.755 193 L CB -0.330 41.777 42.059 0.080 0.000 0.904 193 L HN 0.148 nan 8.230 nan 0.000 0.435 194 R N -0.281 120.301 120.500 0.137 0.000 2.066 194 R HA -0.152 4.187 4.340 -0.001 0.000 0.232 194 R C 2.443 178.800 176.300 0.095 0.000 1.131 194 R CA 1.280 57.443 56.100 0.104 0.000 0.955 194 R CB -0.298 30.048 30.300 0.077 0.000 0.851 194 R HN 0.281 nan 8.270 nan 0.000 0.432 195 R N 0.023 120.541 120.500 0.030 0.000 2.070 195 R HA -0.173 4.166 4.340 -0.001 0.000 0.233 195 R C 1.493 177.765 176.300 -0.047 0.000 1.137 195 R CA 1.750 57.784 56.100 -0.109 0.000 0.945 195 R CB -0.158 29.912 30.300 -0.383 0.000 0.845 195 R HN 0.221 nan 8.270 nan 0.000 0.430 196 Y N -0.366 120.014 120.300 0.134 0.000 2.510 196 Y HA 0.150 4.699 4.550 -0.002 0.000 0.273 196 Y C 1.619 177.536 175.900 0.028 0.000 1.119 196 Y CA 0.391 58.459 58.100 -0.054 0.000 1.286 196 Y CB 0.438 38.732 38.460 -0.277 0.000 1.061 196 Y HN 0.046 nan 8.280 nan 0.000 0.542 197 L N -1.967 119.444 121.223 0.314 0.000 2.701 197 L HA 0.341 4.681 4.340 -0.001 0.000 0.238 197 L C 1.519 178.512 176.870 0.205 0.000 1.106 197 L CA 0.540 55.520 54.840 0.234 0.000 0.898 197 L CB 0.188 42.360 42.059 0.188 0.000 1.188 197 L HN 0.260 nan 8.230 nan 0.000 0.508 198 G N 2.192 111.126 108.800 0.222 0.000 2.179 198 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.257 198 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.257 198 G C 0.250 175.235 174.900 0.142 0.000 1.010 198 G CA 0.601 45.815 45.100 0.190 0.000 0.736 198 G HN 0.382 nan 8.290 nan 0.000 0.513 199 I N -3.474 117.162 120.570 0.109 0.000 2.886 199 I HA 0.834 5.003 4.170 -0.001 0.000 0.299 199 I C 0.963 177.123 176.117 0.071 0.000 1.044 199 I CA -0.805 60.541 61.300 0.075 0.000 1.310 199 I CB 0.770 38.793 38.000 0.038 0.000 1.441 199 I HN -0.106 nan 8.210 nan 0.000 0.578 200 E N 0.539 120.774 120.200 0.059 0.000 2.399 200 E HA 0.266 4.616 4.350 -0.001 0.000 0.205 200 E C -0.148 176.487 176.600 0.058 0.000 0.906 200 E CA 0.416 56.851 56.400 0.057 0.000 0.998 200 E CB 0.341 30.073 29.700 0.053 0.000 1.002 200 E HN 0.613 nan 8.360 nan 0.000 0.501 201 K N 0.615 121.047 120.400 0.054 0.000 2.507 201 K HA 0.437 4.757 4.320 -0.001 0.000 0.251 201 K C -1.510 175.116 176.600 0.044 0.000 0.943 201 K CA -0.561 55.764 56.287 0.063 0.000 0.794 201 K CB 1.852 34.392 32.500 0.067 0.000 1.188 201 K HN -0.191 nan 8.250 nan 0.000 0.428 202 V N 5.782 125.724 119.914 0.046 0.000 2.394 202 V HA 0.359 4.478 4.120 -0.001 0.000 0.282 202 V C -0.249 175.815 176.094 -0.050 0.000 1.031 202 V CA -0.790 61.466 62.300 -0.072 0.000 0.881 202 V CB 1.196 32.945 31.823 -0.123 0.000 0.982 202 V HN 0.654 nan 8.190 nan 0.000 0.451 203 L N 4.834 125.986 121.223 -0.119 0.000 2.262 203 L HA 0.421 4.761 4.340 -0.001 0.000 0.288 203 L C -0.945 175.855 176.870 -0.116 0.000 1.035 203 L CA -0.192 54.634 54.840 -0.024 0.000 0.820 203 L CB 0.848 42.917 42.059 0.017 0.000 1.204 203 L HN 0.627 nan 8.230 nan 0.000 0.424 204 W N 5.062 126.361 121.300 -0.002 0.000 2.357 204 W HA 0.474 5.135 4.660 0.001 0.000 0.317 204 W C 0.024 176.527 176.519 -0.026 0.000 1.101 204 W CA -0.237 57.099 57.345 -0.015 0.000 1.380 204 W CB 0.456 29.909 29.460 -0.011 0.000 1.266 204 W HN 0.332 nan 8.180 nan 0.000 0.419 205 L N 2.366 123.672 121.223 0.137 0.000 2.488 205 L HA 0.631 4.970 4.340 -0.001 0.000 0.249 205 L C 1.378 178.309 176.870 0.101 0.000 1.151 205 L CA -0.256 54.627 54.840 0.073 0.000 0.806 205 L CB 0.109 42.168 42.059 0.000 0.000 1.261 205 L HN 0.599 nan 8.230 nan 0.000 0.484 206 G N -0.944 107.886 108.800 0.051 0.000 3.226 206 G HA2 0.091 4.050 3.960 -0.001 0.000 0.190 206 G HA3 0.091 4.050 3.960 -0.001 0.000 0.190 206 G C -0.441 174.475 174.900 0.027 0.000 1.988 206 G CA -0.172 44.954 45.100 0.043 0.000 0.859 206 G HN 0.525 nan 8.290 nan 0.000 0.631 207 D N -0.062 120.341 120.400 0.005 0.000 2.348 207 D HA 0.515 5.155 4.640 -0.001 0.000 0.249 207 D C 0.730 177.016 176.300 -0.023 0.000 1.110 207 D CA 0.125 54.120 54.000 -0.010 0.000 0.967 207 D CB 1.347 42.139 40.800 -0.014 0.000 1.139 207 D HN 0.344 nan 8.370 nan 0.000 0.466 208 G N -0.709 108.067 108.800 -0.040 0.000 2.736 208 G HA2 0.580 4.540 3.960 -0.001 0.000 0.229 208 G HA3 0.580 4.540 3.960 -0.001 0.000 0.229 208 G C 0.180 175.042 174.900 -0.063 0.000 1.380 208 G CA -0.602 44.463 45.100 -0.058 0.000 1.040 208 G HN 0.550 nan 8.290 nan 0.000 0.568 209 I N -2.062 118.457 120.570 -0.084 0.000 3.062 209 I HA 0.774 4.943 4.170 -0.001 0.000 0.318 209 I C 0.527 176.589 176.117 -0.093 0.000 1.026 209 I CA -1.157 60.092 61.300 -0.084 0.000 1.096 209 I CB 1.580 39.520 38.000 -0.100 0.000 1.348 209 I HN 0.534 nan 8.210 nan 0.000 0.543 210 A N 1.967 124.736 122.820 -0.085 0.000 2.386 210 A HA 0.494 4.814 4.320 -0.001 0.000 0.248 210 A C 1.209 178.732 177.584 -0.102 0.000 1.082 210 A CA 0.297 52.287 52.037 -0.078 0.000 0.789 210 A CB -0.363 18.602 19.000 -0.059 0.000 1.025 210 A HN 1.855 nan 8.150 nan 0.000 0.490 211 G N 0.806 109.559 108.800 -0.079 0.000 2.168 211 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.263 211 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.263 211 G C 0.027 174.860 174.900 -0.112 0.000 0.977 211 G CA 0.714 45.771 45.100 -0.072 0.000 0.659 211 G HN 1.176 nan 8.290 nan 0.000 0.533 212 D N 0.168 120.477 120.400 -0.152 0.000 2.317 212 D HA 0.480 5.119 4.640 -0.001 0.000 0.252 212 D C 0.776 176.920 176.300 -0.260 0.000 1.174 212 D CA -0.508 53.348 54.000 -0.240 0.000 0.866 212 D CB 0.650 41.302 40.800 -0.247 0.000 1.127 212 D HN -0.013 nan 8.370 nan 0.000 0.467 213 D N 1.557 121.760 120.400 -0.329 0.000 2.339 213 D HA -0.027 4.613 4.640 -0.001 0.000 0.217 213 D C 1.406 177.454 176.300 -0.422 0.000 1.050 213 D CA 0.537 54.393 54.000 -0.239 0.000 0.856 213 D CB 0.290 41.090 40.800 0.000 0.000 0.922 213 D HN 0.536 nan 8.370 nan 0.000 0.518 214 T N -3.235 110.829 114.554 -0.816 0.000 3.107 214 T HA 0.013 4.363 4.350 -0.001 0.000 0.249 214 T C 0.225 174.579 174.700 -0.577 0.000 1.096 214 T CA -0.186 61.240 62.100 -1.122 0.000 1.012 214 T CB 0.242 67.904 68.868 -2.009 0.000 0.977 214 T HN -0.112 nan 8.240 nan 0.000 0.527 215 D N 1.190 121.381 120.400 -0.348 0.000 2.835 215 D HA -0.122 4.517 4.640 -0.001 0.000 0.230 215 D C 0.904 177.116 176.300 -0.147 0.000 1.130 215 D CA 1.154 55.042 54.000 -0.187 0.000 0.738 215 D CB -1.784 38.946 40.800 -0.117 0.000 1.090 215 D HN 1.040 nan 8.370 nan 0.000 0.433 216 G N 0.360 109.051 108.800 -0.182 0.000 2.215 216 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.198 216 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.198 216 G C 0.014 174.891 174.900 -0.039 0.000 1.047 216 G CA -0.021 45.018 45.100 -0.102 0.000 0.747 216 G HN 0.703 nan 8.290 nan 0.000 0.495 217 H N -0.775 118.161 119.070 -0.223 0.000 3.034 217 H HA 0.179 4.735 4.556 -0.001 0.000 0.324 217 H C 1.623 176.853 175.328 -0.164 0.000 1.015 217 H CA 0.319 56.241 56.048 -0.210 0.000 1.429 217 H CB 1.784 31.381 29.762 -0.274 0.000 1.429 217 H HN 0.135 nan 8.280 nan 0.000 0.585 218 V N 3.368 123.238 119.914 -0.074 0.000 2.515 218 V HA -0.220 3.899 4.120 -0.001 0.000 0.250 218 V C 1.746 177.761 176.094 -0.131 0.000 1.058 218 V CA 2.268 64.501 62.300 -0.110 0.000 1.064 218 V CB -0.290 31.445 31.823 -0.146 0.000 0.675 218 V HN 0.906 nan 8.190 nan 0.000 0.461 219 D N -1.005 119.306 120.400 -0.149 0.000 2.371 219 D HA -0.034 4.605 4.640 -0.001 0.000 0.234 219 D C 0.393 176.606 176.300 -0.145 0.000 1.049 219 D CA 0.332 54.214 54.000 -0.195 0.000 0.907 219 D CB -0.344 40.377 40.800 -0.131 0.000 0.891 219 D HN 0.440 nan 8.370 nan 0.000 0.531 223 R N 0.693 121.142 120.500 -0.086 0.000 2.626 223 R HA 0.500 4.839 4.340 -0.001 0.000 0.274 223 R C -1.701 174.630 176.300 0.052 0.000 1.031 223 R CA -0.505 55.570 56.100 -0.041 0.000 0.898 223 R CB 1.178 31.463 30.300 -0.025 0.000 1.222 223 R HN 0.581 nan 8.270 nan 0.000 0.455 224 F N 1.192 121.264 119.950 0.204 0.000 2.443 224 F HA 0.049 4.575 4.527 -0.001 0.000 0.353 224 F C 1.801 177.857 175.800 0.427 0.000 1.101 224 F CA 0.038 58.216 58.000 0.297 0.000 1.226 224 F CB 0.976 40.224 39.000 0.412 0.000 1.140 224 F HN 0.359 nan 8.300 nan 0.000 0.557 225 V N -0.809 119.306 119.914 0.335 0.000 3.570 225 V HA 0.342 4.461 4.120 -0.001 0.000 0.257 225 V C -0.290 175.373 176.094 -0.718 0.000 1.272 225 V CA 0.501 62.816 62.300 0.024 0.000 1.079 225 V CB -0.476 31.194 31.823 -0.255 0.000 0.829 225 V HN 0.808 nan 8.190 nan 0.000 0.454 226 N N -1.463 116.832 118.700 -0.675 0.000 3.106 226 N HA 0.212 4.952 4.740 -0.001 0.000 0.253 226 N C 0.439 175.811 175.510 -0.230 0.000 1.506 226 N CA -0.172 52.300 53.050 -0.964 0.000 0.876 226 N CB 1.190 39.317 38.487 -0.600 0.000 1.452 226 N HN -0.054 nan 8.380 nan 0.000 0.542 227 E N -0.579 119.589 120.200 -0.052 0.000 2.147 227 E HA -0.262 4.088 4.350 -0.001 0.000 0.199 227 E C 0.058 176.702 176.600 0.073 0.000 1.005 227 E CA 2.065 58.523 56.400 0.098 0.000 0.810 227 E CB -0.166 29.587 29.700 0.089 0.000 0.736 227 E HN 0.712 nan 8.360 nan 0.000 0.460 228 N N -1.639 117.108 118.700 0.079 0.000 2.299 228 N HA 0.068 4.807 4.740 -0.001 0.000 0.246 228 N C -1.002 174.590 175.510 0.137 0.000 1.254 228 N CA -0.269 52.858 53.050 0.128 0.000 0.879 228 N CB 1.252 39.776 38.487 0.061 0.000 1.214 228 N HN -0.187 nan 8.380 nan 0.000 0.510 229 T N 0.964 115.613 114.554 0.159 0.000 2.841 229 T HA 0.361 4.710 4.350 -0.001 0.000 0.285 229 T C -0.671 174.090 174.700 0.103 0.000 0.991 229 T CA -0.398 61.746 62.100 0.074 0.000 0.966 229 T CB 2.681 71.520 68.868 -0.050 0.000 0.962 229 T HN -0.090 nan 8.240 nan 0.000 0.438 230 V N 3.804 123.709 119.914 -0.015 0.000 2.495 230 V HA 0.582 4.702 4.120 -0.001 0.000 0.298 230 V C 0.063 176.131 176.094 -0.044 0.000 1.031 230 V CA -0.921 61.301 62.300 -0.129 0.000 0.871 230 V CB 1.799 33.436 31.823 -0.309 0.000 0.988 230 V HN 0.818 nan 8.190 nan 0.000 0.432 231 V N 3.916 123.834 119.914 0.007 0.000 2.481 231 V HA 0.753 4.872 4.120 -0.001 0.000 0.286 231 V C -0.390 175.739 176.094 0.057 0.000 1.042 231 V CA -0.522 61.811 62.300 0.056 0.000 0.928 231 V CB 1.550 33.447 31.823 0.123 0.000 0.986 231 V HN 0.794 nan 8.190 nan 0.000 0.462 232 I N 3.569 124.179 120.570 0.067 0.000 2.619 232 I HA 0.805 4.974 4.170 -0.001 0.000 0.292 232 I C 0.389 176.545 176.117 0.066 0.000 1.100 232 I CA -0.857 60.480 61.300 0.062 0.000 1.043 232 I CB 1.841 39.885 38.000 0.072 0.000 1.239 232 I HN 1.011 nan 8.210 nan 0.000 0.420 233 A N 6.863 129.719 122.820 0.059 0.000 2.477 233 A HA 0.534 4.854 4.320 -0.001 0.000 0.246 233 A C -0.540 177.052 177.584 0.013 0.000 1.078 233 A CA -0.128 51.943 52.037 0.057 0.000 0.770 233 A CB 0.239 19.271 19.000 0.054 0.000 1.011 233 A HN 0.867 nan 8.150 nan 0.000 0.494 234 V N 0.579 120.489 119.914 -0.006 0.000 2.525 234 V HA 0.671 4.791 4.120 -0.001 0.000 0.299 234 V C -0.612 175.471 176.094 -0.018 0.000 1.034 234 V CA -0.908 61.354 62.300 -0.062 0.000 0.863 234 V CB 1.389 33.108 31.823 -0.173 0.000 0.999 234 V HN 0.887 nan 8.190 nan 0.000 0.423 235 E N 3.444 123.644 120.200 -0.000 0.000 2.227 235 E HA 0.349 4.698 4.350 -0.001 0.000 0.282 235 E C 0.836 177.547 176.600 0.185 0.000 1.015 235 E CA 0.096 56.549 56.400 0.088 0.000 0.823 235 E CB 1.661 31.435 29.700 0.122 0.000 1.081 235 E HN 0.921 nan 8.360 nan 0.000 0.396 236 E N 2.414 122.713 120.200 0.164 0.000 2.476 236 E HA 0.041 4.390 4.350 -0.001 0.000 0.199 236 E C -0.268 176.404 176.600 0.120 0.000 1.021 236 E CA -0.252 56.260 56.400 0.186 0.000 0.907 236 E CB 0.281 30.030 29.700 0.082 0.000 0.974 236 E HN 0.292 nan 8.360 nan 0.000 0.489 237 D N 2.160 122.604 120.400 0.074 0.000 2.365 237 D HA 0.110 4.750 4.640 -0.001 0.000 0.237 237 D C -1.735 174.368 176.300 -0.329 0.000 1.190 237 D CA -2.651 51.301 54.000 -0.080 0.000 0.867 237 D CB 1.702 42.489 40.800 -0.021 0.000 1.050 237 D HN -0.142 nan 8.370 nan 0.000 0.491 238 P HA -0.107 nan 4.420 nan 0.000 0.221 238 P C 0.686 177.686 177.300 -0.499 0.000 1.145 238 P CA 0.843 63.226 63.100 -1.195 0.000 0.795 238 P CB 0.430 31.681 31.700 -0.747 0.000 0.775 239 E N -0.718 119.332 120.200 -0.250 0.000 2.442 239 E HA 0.000 4.350 4.350 -0.001 0.000 0.195 239 E C 0.316 176.895 176.600 -0.034 0.000 1.030 239 E CA 0.305 56.641 56.400 -0.106 0.000 0.869 239 E CB -0.582 29.075 29.700 -0.073 0.000 0.857 239 E HN 0.366 nan 8.360 nan 0.000 0.505 240 D N 0.534 120.925 120.400 -0.015 0.000 2.345 240 D HA 0.003 4.643 4.640 -0.001 0.000 0.247 240 D C 0.801 177.147 176.300 0.077 0.000 1.108 240 D CA -0.053 53.973 54.000 0.044 0.000 0.894 240 D CB 0.998 41.833 40.800 0.059 0.000 1.203 240 D HN -0.308 nan 8.370 nan 0.000 0.430 241 E N 1.390 121.626 120.200 0.059 0.000 2.209 241 E HA -0.139 4.211 4.350 -0.001 0.000 0.196 241 E C 0.951 177.585 176.600 0.056 0.000 0.993 241 E CA 0.947 57.379 56.400 0.053 0.000 0.819 241 E CB -0.049 29.671 29.700 0.034 0.000 0.745 241 E HN 0.408 nan 8.360 nan 0.000 0.477 242 N N -0.625 118.107 118.700 0.053 0.000 2.412 242 N HA -0.074 4.665 4.740 -0.001 0.000 0.184 242 N C 1.156 176.706 175.510 0.066 0.000 1.101 242 N CA 0.168 53.239 53.050 0.034 0.000 0.881 242 N CB -0.075 38.411 38.487 -0.001 0.000 0.969 242 N HN 0.228 nan 8.380 nan 0.000 0.459 243 Y N 2.573 122.866 120.300 -0.011 0.000 2.053 243 Y HA -0.298 4.251 4.550 -0.001 0.000 0.277 243 Y C 2.534 178.434 175.900 0.000 0.000 1.159 243 Y CA 2.025 60.121 58.100 -0.006 0.000 1.125 243 Y CB -0.161 38.297 38.460 -0.003 0.000 0.969 243 Y HN -0.068 nan 8.280 nan 0.000 0.492 244 K N -0.483 119.956 120.400 0.064 0.000 1.991 244 K HA -0.171 4.148 4.320 -0.001 0.000 0.212 244 K C -0.654 175.908 176.600 -0.064 0.000 1.049 244 K CA 1.954 58.227 56.287 -0.022 0.000 0.932 244 K CB -1.194 31.343 32.500 0.062 0.000 0.717 244 K HN 0.220 nan 8.250 nan 0.000 0.441 245 P HA -0.167 nan 4.420 nan 0.000 0.215 245 P C 1.179 178.452 177.300 -0.045 0.000 1.157 245 P CA 1.362 64.443 63.100 -0.031 0.000 0.874 245 P CB 0.020 31.707 31.700 -0.022 0.000 0.790 246 L N -1.680 119.505 121.223 -0.064 0.000 2.141 246 L HA -0.103 4.236 4.340 -0.001 0.000 0.209 246 L C 2.680 179.512 176.870 -0.065 0.000 1.094 246 L CA 1.123 55.927 54.840 -0.059 0.000 0.763 246 L CB -0.543 41.477 42.059 -0.065 0.000 0.908 246 L HN -0.110 nan 8.230 nan 0.000 0.437 247 R N 0.566 120.968 120.500 -0.163 0.000 2.075 247 R HA -0.131 4.208 4.340 -0.001 0.000 0.232 247 R C 2.076 178.362 176.300 -0.023 0.000 1.126 247 R CA 1.298 57.308 56.100 -0.151 0.000 0.963 247 R CB -0.420 29.669 30.300 -0.352 0.000 0.858 247 R HN 0.505 nan 8.270 nan 0.000 0.435 248 E N 0.331 120.506 120.200 -0.041 0.000 2.077 248 E HA -0.137 4.212 4.350 -0.001 0.000 0.193 248 E C 1.718 178.315 176.600 -0.006 0.000 0.989 248 E CA 0.859 57.249 56.400 -0.017 0.000 0.800 248 E CB -0.097 29.592 29.700 -0.018 0.000 0.746 248 E HN 0.307 nan 8.360 nan 0.000 0.452 249 N N 0.186 118.887 118.700 0.001 0.000 2.270 249 N HA -0.141 4.598 4.740 -0.001 0.000 0.181 249 N C 1.655 177.169 175.510 0.006 0.000 1.016 249 N CA 0.749 53.799 53.050 -0.000 0.000 0.870 249 N CB -0.209 38.276 38.487 -0.002 0.000 0.979 249 N HN 0.242 nan 8.380 nan 0.000 0.431 250 Y N 2.382 122.642 120.300 -0.066 0.000 2.163 250 Y HA -0.097 4.452 4.550 -0.001 0.000 0.288 250 Y C 2.107 177.978 175.900 -0.049 0.000 1.136 250 Y CA 1.471 59.534 58.100 -0.061 0.000 1.147 250 Y CB -0.124 38.294 38.460 -0.071 0.000 0.987 250 Y HN -0.096 nan 8.280 nan 0.000 0.509 251 E N 0.234 120.355 120.200 -0.131 0.000 2.110 251 E HA -0.185 4.165 4.350 -0.001 0.000 0.193 251 E C 2.195 178.686 176.600 -0.181 0.000 0.988 251 E CA 1.133 57.418 56.400 -0.191 0.000 0.804 251 E CB -0.673 29.005 29.700 -0.037 0.000 0.745 251 E HN 0.496 nan 8.360 nan 0.000 0.458 252 L N 0.725 121.879 121.223 -0.116 0.000 2.017 252 L HA -0.113 4.226 4.340 -0.001 0.000 0.208 252 L C 2.262 179.065 176.870 -0.112 0.000 1.073 252 L CA 1.385 56.176 54.840 -0.082 0.000 0.745 252 L CB -0.618 41.417 42.059 -0.039 0.000 0.894 252 L HN 0.070 nan 8.230 nan 0.000 0.432 253 L N -0.475 120.656 121.223 -0.155 0.000 2.127 253 L HA -0.202 4.137 4.340 -0.001 0.000 0.211 253 L C 2.277 179.031 176.870 -0.194 0.000 1.089 253 L CA 0.983 55.725 54.840 -0.162 0.000 0.757 253 L CB -0.572 41.384 42.059 -0.172 0.000 0.899 253 L HN 0.217 nan 8.230 nan 0.000 0.434 254 K N -0.033 120.188 120.400 -0.298 0.000 2.504 254 K HA -0.008 4.311 4.320 -0.001 0.000 0.195 254 K C 0.983 177.500 176.600 -0.140 0.000 1.036 254 K CA 0.626 56.755 56.287 -0.262 0.000 0.984 254 K CB -0.485 31.790 32.500 -0.374 0.000 0.788 254 K HN 0.486 nan 8.250 nan 0.000 0.488 258 G N -0.335 108.505 108.800 0.067 0.000 2.535 258 G HA2 0.541 4.501 3.960 -0.001 0.000 0.282 258 G HA3 0.541 4.501 3.960 -0.001 0.000 0.282 258 G C 0.982 175.914 174.900 0.055 0.000 1.350 258 G CA -0.993 44.151 45.100 0.074 0.000 1.039 258 G HN 0.882 nan 8.290 nan 0.000 0.509 259 L N -0.145 121.107 121.223 0.048 0.000 2.191 259 L HA -0.052 4.288 4.340 -0.001 0.000 0.212 259 L C 2.172 179.062 176.870 0.033 0.000 1.103 259 L CA 1.452 56.316 54.840 0.040 0.000 0.769 259 L CB -0.389 41.691 42.059 0.036 0.000 0.908 259 L HN 0.648 nan 8.230 nan 0.000 0.438 260 D N -0.519 119.900 120.400 0.031 0.000 2.363 260 D HA 0.016 4.656 4.640 -0.001 0.000 0.226 260 D C 1.518 177.832 176.300 0.023 0.000 1.020 260 D CA 0.714 54.729 54.000 0.025 0.000 0.892 260 D CB -0.137 40.676 40.800 0.022 0.000 0.900 260 D HN 0.244 nan 8.370 nan 0.000 0.531 261 G N 0.258 109.075 108.800 0.027 0.000 2.168 261 G HA2 -0.374 3.586 3.960 -0.001 0.000 0.263 261 G HA3 -0.374 3.586 3.960 -0.001 0.000 0.263 261 G C 0.209 175.121 174.900 0.020 0.000 0.977 261 G CA 0.399 45.513 45.100 0.024 0.000 0.659 261 G HN 0.662 nan 8.290 nan 0.000 0.533 262 K N 1.515 121.929 120.400 0.022 0.000 2.174 262 K HA 0.503 4.823 4.320 -0.001 0.000 0.275 262 K C -1.980 174.632 176.600 0.020 0.000 1.015 262 K CA -2.032 54.266 56.287 0.018 0.000 0.933 262 K CB 1.337 33.848 32.500 0.018 0.000 1.025 262 K HN 0.044 nan 8.250 nan 0.000 0.463 263 P HA -0.026 nan 4.420 nan 0.000 0.268 263 P C -0.529 176.779 177.300 0.013 0.000 1.204 263 P CA 0.182 63.285 63.100 0.005 0.000 0.768 263 P CB 0.515 32.210 31.700 -0.009 0.000 0.842 264 L N 3.327 124.561 121.223 0.019 0.000 2.439 264 L HA 0.143 4.482 4.340 -0.001 0.000 0.269 264 L C 1.107 177.982 176.870 0.008 0.000 1.179 264 L CA -0.188 54.675 54.840 0.038 0.000 0.828 264 L CB -0.219 41.875 42.059 0.058 0.000 1.106 264 L HN 0.355 nan 8.230 nan 0.000 0.467 265 N N 2.576 121.285 118.700 0.015 0.000 2.488 265 N HA 0.314 5.053 4.740 -0.001 0.000 0.274 265 N C -0.924 174.582 175.510 -0.006 0.000 1.111 265 N CA -0.434 52.615 53.050 -0.002 0.000 0.974 265 N CB 0.944 39.424 38.487 -0.011 0.000 1.089 265 N HN 0.285 nan 8.380 nan 0.000 0.465 266 I N 2.876 123.446 120.570 0.001 0.000 2.355 266 I HA 0.275 4.444 4.170 -0.001 0.000 0.288 266 I C -0.334 175.824 176.117 0.069 0.000 0.999 266 I CA -0.718 60.598 61.300 0.027 0.000 1.163 266 I CB 1.120 39.130 38.000 0.017 0.000 1.316 266 I HN 0.207 nan 8.210 nan 0.000 0.454 267 V N 7.039 126.980 119.914 0.044 0.000 2.398 267 V HA 0.329 4.448 4.120 -0.001 0.000 0.286 267 V C 0.481 176.603 176.094 0.045 0.000 1.026 267 V CA -0.947 61.369 62.300 0.027 0.000 0.868 267 V CB 1.710 33.520 31.823 -0.023 0.000 0.982 267 V HN 0.597 nan 8.190 nan 0.000 0.443 268 K N 4.950 125.366 120.400 0.025 0.000 2.249 268 K HA 0.611 4.931 4.320 -0.001 0.000 0.280 268 K C -0.925 175.675 176.600 0.000 0.000 1.033 268 K CA -0.307 55.975 56.287 -0.008 0.000 0.946 268 K CB 1.200 33.645 32.500 -0.091 0.000 1.005 268 K HN 0.466 nan 8.250 nan 0.000 0.469 269 L N 4.425 125.664 121.223 0.027 0.000 2.354 269 L HA 0.484 4.824 4.340 -0.001 0.000 0.269 269 L C -2.077 174.844 176.870 0.085 0.000 1.005 269 L CA -2.200 52.676 54.840 0.060 0.000 0.819 269 L CB 2.305 44.437 42.059 0.121 0.000 1.311 269 L HN 0.515 nan 8.230 nan 0.000 0.423 273 E N 1.188 121.415 120.200 0.045 0.000 2.398 273 E HA 0.224 4.573 4.350 -0.001 0.000 0.263 273 E C -2.098 174.484 176.600 -0.030 0.000 1.046 273 E CA -1.216 55.206 56.400 0.037 0.000 0.908 273 E CB -0.037 29.710 29.700 0.079 0.000 0.963 273 E HN 0.186 nan 8.360 nan 0.000 0.431 274 P HA -0.112 nan 4.420 nan 0.000 0.261 274 P C -1.184 176.039 177.300 -0.128 0.000 1.165 274 P CA 0.456 63.490 63.100 -0.110 0.000 0.759 274 P CB 0.363 32.102 31.700 0.065 0.000 0.772 275 V N 5.484 125.198 119.914 -0.332 0.000 2.448 275 V HA 0.416 4.535 4.120 -0.001 0.000 0.295 275 V C -0.483 175.413 176.094 -0.331 0.000 1.025 275 V CA -0.335 61.843 62.300 -0.202 0.000 0.859 275 V CB 0.836 32.530 31.823 -0.215 0.000 0.988 275 V HN 0.419 nan 8.190 nan 0.000 0.431 276 Y N 3.495 123.834 120.300 0.065 0.000 2.576 276 Y HA 0.769 5.318 4.550 -0.001 0.000 0.346 276 Y C -0.824 175.157 175.900 0.134 0.000 1.018 276 Y CA -0.963 57.190 58.100 0.087 0.000 1.050 276 Y CB 2.317 40.802 38.460 0.041 0.000 1.280 276 Y HN 0.600 nan 8.280 nan 0.000 0.474 277 Y N 0.964 121.331 120.300 0.111 0.000 2.474 277 Y HA 0.278 4.827 4.550 -0.001 0.000 0.326 277 Y C -0.687 175.110 175.900 -0.172 0.000 1.160 277 Y CA -1.549 56.453 58.100 -0.164 0.000 1.056 277 Y CB 1.370 39.527 38.460 -0.504 0.000 1.330 277 Y HN 0.723 nan 8.280 nan 0.000 0.447 278 D N 3.866 123.768 120.400 -0.831 0.000 2.911 278 D HA -0.173 4.467 4.640 -0.001 0.000 0.227 278 D C 1.126 177.354 176.300 -0.121 0.000 1.164 278 D CA 2.440 56.160 54.000 -0.466 0.000 0.782 278 D CB -1.187 39.432 40.800 -0.303 0.000 1.094 278 D HN 1.524 nan 8.370 nan 0.000 0.425 279 G N -0.429 108.324 108.800 -0.078 0.000 2.153 279 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.252 279 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.252 279 G C -0.034 174.950 174.900 0.140 0.000 0.994 279 G CA 0.687 45.785 45.100 -0.002 0.000 0.698 279 G HN 0.511 nan 8.290 nan 0.000 0.521 280 E N -0.541 119.810 120.200 0.251 0.000 2.199 280 E HA 0.549 4.898 4.350 -0.001 0.000 0.269 280 E C 0.140 176.958 176.600 0.364 0.000 0.899 280 E CA -1.241 55.348 56.400 0.316 0.000 0.772 280 E CB 1.456 31.355 29.700 0.333 0.000 1.155 280 E HN 0.151 nan 8.360 nan 0.000 0.408 281 R N 2.706 123.347 120.500 0.235 0.000 2.442 281 R HA 0.180 4.520 4.340 -0.001 0.000 0.291 281 R C -1.008 175.252 176.300 -0.067 0.000 1.069 281 R CA 0.167 56.182 56.100 -0.143 0.000 1.022 281 R CB 0.084 30.310 30.300 -0.122 0.000 0.976 281 R HN 0.470 nan 8.270 nan 0.000 0.443 282 L N 6.994 128.130 121.223 -0.146 0.000 2.334 282 L HA 0.495 4.835 4.340 -0.001 0.000 0.275 282 L C -1.561 175.208 176.870 -0.168 0.000 1.036 282 L CA -2.223 52.589 54.840 -0.047 0.000 0.807 282 L CB 2.019 44.111 42.059 0.056 0.000 1.231 282 L HN 0.638 nan 8.230 nan 0.000 0.438 283 P HA 0.075 nan 4.420 nan 0.000 0.228 283 P C -0.238 176.915 177.300 -0.244 0.000 1.748 283 P CA -0.128 62.857 63.100 -0.193 0.000 0.909 283 P CB 0.034 31.622 31.700 -0.187 0.000 1.882 284 A N 0.615 123.198 122.820 -0.394 0.000 2.492 284 A HA 0.409 4.729 4.320 -0.001 0.000 0.254 284 A C 0.418 177.702 177.584 -0.501 0.000 1.091 284 A CA 0.189 51.801 52.037 -0.709 0.000 0.768 284 A CB -0.111 18.092 19.000 -1.329 0.000 1.028 284 A HN 0.341 nan 8.150 nan 0.000 0.498 285 S N 1.374 116.891 115.700 -0.304 0.000 2.562 285 S HA 0.473 4.943 4.470 -0.001 0.000 0.274 285 S C -0.235 174.358 174.600 -0.011 0.000 1.160 285 S CA -0.552 57.528 58.200 -0.199 0.000 0.933 285 S CB 0.392 63.529 63.200 -0.104 0.000 1.100 285 S HN 0.486 nan 8.310 nan 0.000 0.468 286 Y N 2.571 122.985 120.300 0.190 0.000 2.571 286 Y HA 0.145 4.694 4.550 -0.001 0.000 0.294 286 Y C 2.415 178.497 175.900 0.304 0.000 1.141 286 Y CA 0.902 59.145 58.100 0.239 0.000 1.308 286 Y CB -0.503 38.068 38.460 0.186 0.000 1.002 286 Y HN 0.797 nan 8.280 nan 0.000 0.551 287 A N -0.197 122.810 122.820 0.313 0.000 2.119 287 A HA -0.155 4.164 4.320 -0.001 0.000 0.217 287 A C 1.453 178.990 177.584 -0.077 0.000 1.153 287 A CA 0.937 53.103 52.037 0.216 0.000 0.692 287 A CB -0.670 18.368 19.000 0.064 0.000 0.799 287 A HN 0.366 nan 8.150 nan 0.000 0.458 288 N N 0.453 119.177 118.700 0.039 0.000 2.843 288 N HA 0.269 5.009 4.740 -0.001 0.000 0.284 288 N C -0.218 175.358 175.510 0.109 0.000 1.274 288 N CA -0.316 52.730 53.050 -0.006 0.000 1.045 288 N CB -0.553 37.986 38.487 0.086 0.000 1.370 288 N HN 0.444 nan 8.380 nan 0.000 0.525 289 F N -1.081 118.947 119.950 0.130 0.000 2.380 289 F HA 0.532 5.059 4.527 -0.001 0.000 0.319 289 F C -0.511 175.440 175.800 0.251 0.000 1.113 289 F CA -1.397 56.700 58.000 0.162 0.000 1.056 289 F CB 0.377 39.442 39.000 0.109 0.000 1.289 289 F HN -0.063 nan 8.300 nan 0.000 0.515 290 Y N 1.949 122.471 120.300 0.369 0.000 2.391 290 Y HA 0.628 5.178 4.550 -0.001 0.000 0.341 290 Y C -1.206 174.845 175.900 0.251 0.000 0.965 290 Y CA -2.085 56.189 58.100 0.290 0.000 1.067 290 Y CB 1.268 39.834 38.460 0.177 0.000 1.199 290 Y HN 0.638 nan 8.280 nan 0.000 0.450 291 I N 6.439 126.757 120.570 -0.419 0.000 2.312 291 I HA 0.591 4.760 4.170 -0.001 0.000 0.291 291 I C 0.197 175.858 176.117 -0.760 0.000 1.031 291 I CA -0.259 60.745 61.300 -0.494 0.000 1.293 291 I CB 0.705 38.544 38.000 -0.269 0.000 1.403 291 I HN 0.770 nan 8.210 nan 0.000 0.484 292 A N 5.110 127.629 122.820 -0.501 0.000 2.284 292 A HA 0.493 4.812 4.320 -0.001 0.000 0.317 292 A C 0.791 178.179 177.584 -0.326 0.000 1.120 292 A CA -0.631 51.226 52.037 -0.300 0.000 0.900 292 A CB 0.581 19.549 19.000 -0.055 0.000 1.319 292 A HN 0.649 nan 8.150 nan 0.000 0.494 293 N N 0.118 118.661 118.700 -0.263 0.000 2.084 293 N HA -0.128 4.612 4.740 -0.001 0.000 0.190 293 N C 1.603 177.025 175.510 -0.148 0.000 1.030 293 N CA 2.455 55.368 53.050 -0.229 0.000 0.849 293 N CB -0.373 38.026 38.487 -0.146 0.000 1.012 293 N HN 0.812 nan 8.380 nan 0.000 0.423 294 T N -2.878 111.601 114.554 -0.124 0.000 3.010 294 T HA 0.357 4.706 4.350 -0.001 0.000 0.257 294 T C 0.473 175.111 174.700 -0.103 0.000 1.020 294 T CA -0.200 61.840 62.100 -0.100 0.000 0.938 294 T CB -0.327 68.485 68.868 -0.094 0.000 1.049 294 T HN -0.003 nan 8.240 nan 0.000 0.522 295 V N -2.019 117.820 119.914 -0.125 0.000 3.147 295 V HA 0.888 5.008 4.120 -0.001 0.000 0.306 295 V C -1.297 174.702 176.094 -0.159 0.000 1.209 295 V CA -1.201 61.029 62.300 -0.117 0.000 1.023 295 V CB 2.124 33.894 31.823 -0.089 0.000 1.059 295 V HN -0.044 nan 8.190 nan 0.000 0.435 296 V N 3.197 123.018 119.914 -0.155 0.000 2.444 296 V HA 0.514 4.633 4.120 -0.001 0.000 0.294 296 V C -0.331 175.734 176.094 -0.048 0.000 1.022 296 V CA -0.420 61.768 62.300 -0.187 0.000 0.850 296 V CB 1.457 33.069 31.823 -0.352 0.000 0.992 296 V HN 0.789 nan 8.190 nan 0.000 0.426 297 L N 5.680 126.942 121.223 0.064 0.000 2.265 297 L HA 0.616 4.955 4.340 -0.001 0.000 0.289 297 L C -0.566 176.411 176.870 0.179 0.000 1.033 297 L CA -0.615 54.292 54.840 0.113 0.000 0.814 297 L CB 1.570 43.721 42.059 0.153 0.000 1.203 297 L HN 0.352 nan 8.230 nan 0.000 0.423 298 V N 4.748 124.738 119.914 0.128 0.000 2.459 298 V HA 0.410 4.529 4.120 -0.001 0.000 0.295 298 V C -2.035 174.149 176.094 0.149 0.000 1.029 298 V CA -1.802 60.610 62.300 0.187 0.000 0.874 298 V CB 1.812 33.706 31.823 0.117 0.000 0.985 298 V HN 0.589 nan 8.190 nan 0.000 0.438 299 P HA 0.245 nan 4.420 nan 0.000 0.276 299 P C -0.426 176.860 177.300 -0.025 0.000 1.230 299 P CA 0.095 63.209 63.100 0.023 0.000 0.776 299 P CB 0.992 32.748 31.700 0.092 0.000 0.888 300 T N -0.001 114.383 114.554 -0.284 0.000 2.912 300 T HA 0.518 4.867 4.350 -0.001 0.000 0.288 300 T C -0.609 173.727 174.700 -0.606 0.000 1.030 300 T CA -0.514 61.489 62.100 -0.163 0.000 1.020 300 T CB 1.095 69.956 68.868 -0.011 0.000 1.056 300 T HN 0.250 nan 8.240 nan 0.000 0.480 301 Y N 0.440 120.841 120.300 0.168 0.000 2.577 301 Y HA 0.445 4.994 4.550 -0.001 0.000 0.307 301 Y C 0.679 176.633 175.900 0.090 0.000 0.940 301 Y CA -1.217 56.937 58.100 0.090 0.000 1.132 301 Y CB -0.023 38.451 38.460 0.022 0.000 1.184 301 Y HN 0.748 nan 8.280 nan 0.000 0.611 302 R N -0.028 120.554 120.500 0.138 0.000 3.158 302 R HA -0.206 4.133 4.340 -0.001 0.000 0.244 302 R C -0.489 175.888 176.300 0.129 0.000 0.900 302 R CA 0.912 57.079 56.100 0.112 0.000 0.618 302 R CB -2.235 28.122 30.300 0.094 0.000 1.061 302 R HN 0.536 nan 8.270 nan 0.000 0.471 303 C N -3.836 115.552 119.300 0.148 0.000 3.288 303 C HA 0.567 5.026 4.460 -0.001 0.000 0.318 303 C C -1.534 173.527 174.990 0.117 0.000 1.356 303 C CA -1.603 57.496 59.018 0.135 0.000 1.359 303 C CB 2.049 29.887 27.740 0.165 0.000 1.688 303 C HN 0.180 nan 8.230 nan 0.000 0.467 304 P HA -0.065 nan 4.420 nan 0.000 0.228 304 P C 1.051 178.385 177.300 0.057 0.000 1.151 304 P CA 1.192 64.329 63.100 0.061 0.000 0.770 304 P CB -0.003 31.725 31.700 0.048 0.000 0.786 305 R N -0.392 120.173 120.500 0.108 0.000 2.275 305 R HA -0.004 4.335 4.340 -0.001 0.000 0.199 305 R C 1.573 177.842 176.300 -0.052 0.000 0.989 305 R CA 0.459 56.614 56.100 0.093 0.000 1.016 305 R CB -0.313 30.134 30.300 0.244 0.000 0.918 305 R HN 0.178 nan 8.270 nan 0.000 0.473 306 D N 1.099 121.515 120.400 0.028 0.000 2.092 306 D HA -0.207 4.432 4.640 -0.001 0.000 0.193 306 D C 1.834 178.012 176.300 -0.204 0.000 0.994 306 D CA 1.360 55.297 54.000 -0.105 0.000 0.828 306 D CB -0.107 40.729 40.800 0.059 0.000 0.963 306 D HN 0.047 nan 8.370 nan 0.000 0.450 307 Q N 0.717 120.457 119.800 -0.100 0.000 2.170 307 Q HA -0.124 4.216 4.340 -0.001 0.000 0.203 307 Q C 2.007 177.934 176.000 -0.122 0.000 0.976 307 Q CA 1.324 57.072 55.803 -0.092 0.000 0.858 307 Q CB -0.122 28.588 28.738 -0.047 0.000 0.907 307 Q HN 0.369 nan 8.270 nan 0.000 0.433 308 Q N -1.039 118.681 119.800 -0.134 0.000 2.079 308 Q HA -0.103 4.237 4.340 -0.001 0.000 0.200 308 Q C 2.009 177.898 176.000 -0.185 0.000 0.974 308 Q CA 1.349 57.077 55.803 -0.125 0.000 0.840 308 Q CB -0.230 28.456 28.738 -0.086 0.000 0.898 308 Q HN 0.490 nan 8.270 nan 0.000 0.430 309 A N 0.903 123.516 122.820 -0.346 0.000 1.898 309 A HA -0.156 4.163 4.320 -0.001 0.000 0.216 309 A C 2.032 179.466 177.584 -0.252 0.000 1.181 309 A CA 1.032 52.831 52.037 -0.395 0.000 0.620 309 A CB -0.591 17.827 19.000 -0.971 0.000 0.819 309 A HN 0.286 nan 8.150 nan 0.000 0.442 310 I N -0.044 120.387 120.570 -0.232 0.000 2.179 310 I HA -0.249 3.920 4.170 -0.001 0.000 0.242 310 I C 1.847 177.899 176.117 -0.108 0.000 1.088 310 I CA 1.550 62.765 61.300 -0.141 0.000 1.357 310 I CB -0.475 37.461 38.000 -0.107 0.000 1.051 310 I HN 0.245 nan 8.210 nan 0.000 0.409 311 D N 0.946 121.285 120.400 -0.101 0.000 2.117 311 D HA -0.136 4.503 4.640 -0.001 0.000 0.197 311 D C 2.233 178.485 176.300 -0.080 0.000 0.987 311 D CA 1.322 55.275 54.000 -0.077 0.000 0.829 311 D CB -0.201 40.559 40.800 -0.067 0.000 0.961 311 D HN 0.335 nan 8.370 nan 0.000 0.460 312 I N 0.359 120.873 120.570 -0.093 0.000 2.179 312 I HA -0.222 3.947 4.170 -0.001 0.000 0.242 312 I C 2.311 178.366 176.117 -0.103 0.000 1.088 312 I CA 0.718 61.964 61.300 -0.090 0.000 1.357 312 I CB -0.126 37.825 38.000 -0.083 0.000 1.051 312 I HN -0.022 nan 8.210 nan 0.000 0.409 313 L N 0.050 121.206 121.223 -0.112 0.000 2.201 313 L HA -0.210 4.130 4.340 -0.001 0.000 0.212 313 L C 2.577 179.444 176.870 -0.006 0.000 1.105 313 L CA 0.886 55.667 54.840 -0.098 0.000 0.775 313 L CB -0.439 41.502 42.059 -0.196 0.000 0.913 313 L HN 0.275 nan 8.230 nan 0.000 0.440 314 Q N 0.310 120.088 119.800 -0.037 0.000 2.167 314 Q HA -0.217 4.123 4.340 -0.001 0.000 0.202 314 Q C 2.106 178.083 176.000 -0.039 0.000 0.970 314 Q CA 1.584 57.379 55.803 -0.014 0.000 0.855 314 Q CB -0.020 28.698 28.738 -0.033 0.000 0.911 314 Q HN 0.470 nan 8.270 nan 0.000 0.438 315 Q N -1.444 118.309 119.800 -0.078 0.000 2.119 315 Q HA -0.094 4.245 4.340 -0.001 0.000 0.201 315 Q C 2.209 178.101 176.000 -0.179 0.000 0.972 315 Q CA 1.488 57.228 55.803 -0.106 0.000 0.847 315 Q CB -0.060 28.618 28.738 -0.100 0.000 0.903 315 Q HN 0.435 nan 8.270 nan 0.000 0.433 316 C N -0.436 118.708 119.300 -0.260 0.000 2.446 316 C HA -0.021 4.439 4.460 -0.001 0.000 0.279 316 C C 0.619 175.110 174.990 -0.831 0.000 1.366 316 C CA 0.232 58.917 59.018 -0.554 0.000 1.763 316 C CB -0.524 26.804 27.740 -0.687 0.000 1.929 316 C HN 0.290 nan 8.230 nan 0.000 0.509 317 F N 1.015 120.878 119.950 -0.146 0.000 2.531 317 F HA 0.289 4.815 4.527 -0.001 0.000 0.333 317 F C -1.357 174.381 175.800 -0.103 0.000 1.292 317 F CA -1.766 56.156 58.000 -0.130 0.000 1.184 317 F CB 0.317 39.239 39.000 -0.130 0.000 1.426 317 F HN 0.031 nan 8.300 nan 0.000 0.559 318 P HA -0.162 nan 4.420 nan 0.000 0.222 318 P C 0.751 178.055 177.300 0.006 0.000 1.147 318 P CA 1.303 64.396 63.100 -0.011 0.000 0.790 318 P CB 0.294 31.966 31.700 -0.045 0.000 0.780 319 K N -0.884 119.530 120.400 0.023 0.000 2.444 319 K HA 0.123 4.443 4.320 -0.001 0.000 0.193 319 K C 1.109 177.717 176.600 0.013 0.000 1.024 319 K CA 0.120 56.417 56.287 0.016 0.000 1.077 319 K CB 0.278 32.788 32.500 0.017 0.000 0.833 319 K HN 0.167 nan 8.250 nan 0.000 0.517 320 R N 0.525 121.040 120.500 0.026 0.000 2.902 320 R HA 0.245 4.585 4.340 -0.001 0.000 0.258 320 R C -0.711 175.578 176.300 -0.019 0.000 1.071 320 R CA -0.733 55.360 56.100 -0.012 0.000 1.024 320 R CB 1.496 31.770 30.300 -0.043 0.000 1.184 320 R HN -0.013 nan 8.270 nan 0.000 0.492 321 E N 1.605 121.779 120.200 -0.042 0.000 2.109 321 E HA 0.181 4.530 4.350 -0.001 0.000 0.278 321 E C -1.037 175.534 176.600 -0.049 0.000 0.954 321 E CA -0.486 55.892 56.400 -0.037 0.000 0.779 321 E CB 1.299 30.977 29.700 -0.037 0.000 1.093 321 E HN 0.217 nan 8.360 nan 0.000 0.401 322 V N 5.559 125.449 119.914 -0.041 0.000 2.408 322 V HA 0.151 4.270 4.120 -0.001 0.000 0.267 322 V C -0.022 176.051 176.094 -0.036 0.000 1.047 322 V CA -0.381 61.888 62.300 -0.052 0.000 0.937 322 V CB 1.039 32.830 31.823 -0.053 0.000 0.999 322 V HN 0.443 nan 8.190 nan 0.000 0.472 323 V N 4.300 124.198 119.914 -0.027 0.000 2.495 323 V HA 0.713 4.832 4.120 -0.001 0.000 0.298 323 V C 0.715 176.811 176.094 0.004 0.000 1.031 323 V CA -0.441 61.854 62.300 -0.008 0.000 0.871 323 V CB 1.924 33.746 31.823 -0.001 0.000 0.988 323 V HN 0.896 nan 8.190 nan 0.000 0.432 324 G N 3.916 112.718 108.800 0.003 0.000 2.400 324 G HA2 0.713 4.673 3.960 -0.001 0.000 0.301 324 G HA3 0.713 4.673 3.960 -0.001 0.000 0.301 324 G C -0.846 174.057 174.900 0.004 0.000 1.154 324 G CA -0.417 44.687 45.100 0.006 0.000 0.852 324 G HN 0.603 nan 8.290 nan 0.000 0.511 325 I N 1.188 121.752 120.570 -0.011 0.000 2.478 325 I HA 0.119 4.289 4.170 -0.001 0.000 0.287 325 I C -0.999 175.066 176.117 -0.087 0.000 1.042 325 I CA -0.839 60.442 61.300 -0.031 0.000 1.067 325 I CB 2.229 40.215 38.000 -0.024 0.000 1.233 325 I HN 0.421 nan 8.210 nan 0.000 0.431 326 D N 5.271 125.619 120.400 -0.086 0.000 2.412 326 D HA 0.037 4.676 4.640 -0.001 0.000 0.257 326 D C 0.130 176.335 176.300 -0.158 0.000 1.217 326 D CA 0.282 54.203 54.000 -0.132 0.000 0.897 326 D CB 0.706 41.463 40.800 -0.071 0.000 1.132 326 D HN 0.492 nan 8.370 nan 0.000 0.493 327 C N 3.187 122.310 119.300 -0.294 0.000 2.760 327 C HA 0.175 4.634 4.460 -0.001 0.000 0.293 327 C C 2.169 177.176 174.990 0.029 0.000 1.383 327 C CA -0.393 58.526 59.018 -0.166 0.000 1.771 327 C CB -1.310 26.324 27.740 -0.177 0.000 2.353 327 C HN 0.657 nan 8.230 nan 0.000 0.578 328 S N 1.493 117.204 115.700 0.018 0.000 2.387 328 S HA -0.177 4.293 4.470 -0.001 0.000 0.230 328 S C 1.451 176.146 174.600 0.157 0.000 1.035 328 S CA 1.684 59.993 58.200 0.182 0.000 1.014 328 S CB -0.098 63.165 63.200 0.105 0.000 0.836 328 S HN 0.683 nan 8.310 nan 0.000 0.466 329 D N 0.363 120.813 120.400 0.084 0.000 2.262 329 D HA 0.101 4.741 4.640 -0.001 0.000 0.212 329 D C 1.878 178.301 176.300 0.204 0.000 0.964 329 D CA 0.198 54.239 54.000 0.068 0.000 0.875 329 D CB -0.282 40.492 40.800 -0.043 0.000 0.996 329 D HN 0.205 nan 8.370 nan 0.000 0.497 330 L N 1.361 122.689 121.223 0.175 0.000 2.042 330 L HA -0.114 4.225 4.340 -0.001 0.000 0.210 330 L C 2.018 179.255 176.870 0.612 0.000 1.076 330 L CA 1.138 56.177 54.840 0.332 0.000 0.749 330 L CB -0.513 41.649 42.059 0.173 0.000 0.893 330 L HN -0.099 nan 8.230 nan 0.000 0.432 331 I N -1.028 119.825 120.570 0.471 0.000 2.657 331 I HA -0.311 3.858 4.170 -0.001 0.000 0.261 331 I C 2.097 178.486 176.117 0.453 0.000 1.212 331 I CA 1.053 62.611 61.300 0.430 0.000 1.453 331 I CB -0.608 37.629 38.000 0.396 0.000 1.092 331 I HN 0.544 nan 8.210 nan 0.000 0.452 332 W N 0.472 121.959 121.300 0.312 0.000 2.525 332 W HA -0.072 4.587 4.660 -0.001 0.000 0.259 332 W C 1.768 178.418 176.519 0.218 0.000 1.253 332 W CA 0.574 58.073 57.345 0.256 0.000 1.262 332 W CB -0.055 29.532 29.460 0.212 0.000 1.122 332 W HN 0.298 nan 8.180 nan 0.000 0.607 333 G N 0.353 109.287 108.800 0.222 0.000 2.813 333 G HA2 -0.031 3.928 3.960 -0.001 0.000 0.209 333 G HA3 -0.031 3.928 3.960 -0.001 0.000 0.209 333 G C 0.945 175.831 174.900 -0.023 0.000 1.150 333 G CA 0.467 45.390 45.100 -0.295 0.000 0.785 333 G HN 0.376 nan 8.290 nan 0.000 0.535 334 L N -2.162 119.071 121.223 0.017 0.000 4.406 334 L HA -0.135 4.205 4.340 -0.001 0.000 0.406 334 L C 0.681 177.382 176.870 -0.282 0.000 1.133 334 L CA 0.145 54.918 54.840 -0.111 0.000 0.974 334 L CB -1.996 39.987 42.059 -0.126 0.000 2.152 334 L HN 0.460 nan 8.230 nan 0.000 0.736 335 G N -1.503 107.205 108.800 -0.154 0.000 2.698 335 G HA2 0.849 4.808 3.960 -0.001 0.000 0.293 335 G HA3 0.849 4.808 3.960 -0.001 0.000 0.293 335 G C -0.730 174.302 174.900 0.220 0.000 1.437 335 G CA 0.247 45.240 45.100 -0.178 0.000 0.852 335 G HN 0.349 nan 8.290 nan 0.000 0.499 336 A N -0.041 122.905 122.820 0.211 0.000 3.822 336 A HA 0.778 5.098 4.320 -0.001 0.000 0.181 336 A C 1.496 179.190 177.584 0.184 0.000 0.902 336 A CA -0.416 51.765 52.037 0.240 0.000 0.825 336 A CB -0.188 18.955 19.000 0.238 0.000 1.447 336 A HN 0.592 nan 8.150 nan 0.000 0.732 337 I N 0.599 121.244 120.570 0.125 0.000 2.118 337 I HA -0.272 3.897 4.170 -0.001 0.000 0.241 337 I C 2.261 178.432 176.117 0.091 0.000 1.070 337 I CA 2.418 63.764 61.300 0.075 0.000 1.327 337 I CB -1.691 36.382 38.000 0.123 0.000 1.034 337 I HN 0.775 nan 8.210 nan 0.000 0.405 338 H N 0.364 119.465 119.070 0.051 0.000 2.387 338 H HA -0.162 4.393 4.556 -0.001 0.000 0.299 338 H C 2.367 177.699 175.328 0.007 0.000 1.090 338 H CA 2.007 58.061 56.048 0.010 0.000 1.332 338 H CB 0.426 30.155 29.762 -0.056 0.000 1.386 338 H HN 0.338 nan 8.280 nan 0.000 0.516 339 C N 0.624 119.983 119.300 0.098 0.000 2.432 339 C HA -0.078 4.381 4.460 -0.001 0.000 0.280 339 C C 2.665 177.816 174.990 0.269 0.000 1.353 339 C CA 1.032 60.149 59.018 0.165 0.000 1.766 339 C CB -0.775 27.092 27.740 0.212 0.000 1.924 339 C HN 0.602 nan 8.230 nan 0.000 0.509 340 V N -0.502 119.534 119.914 0.205 0.000 3.596 340 V HA 0.225 4.344 4.120 -0.001 0.000 0.289 340 V C 0.597 176.689 176.094 -0.002 0.000 1.336 340 V CA 0.680 63.084 62.300 0.172 0.000 1.137 340 V CB -1.437 30.454 31.823 0.114 0.000 0.966 340 V HN 0.579 nan 8.190 nan 0.000 0.428 341 T N -2.284 112.168 114.554 -0.169 0.000 2.930 341 T HA 0.659 5.008 4.350 -0.001 0.000 0.290 341 T C -1.007 173.520 174.700 -0.288 0.000 1.052 341 T CA -0.466 61.435 62.100 -0.331 0.000 1.017 341 T CB 2.652 71.010 68.868 -0.851 0.000 1.137 341 T HN 0.374 nan 8.240 nan 0.000 0.511 342 H N 1.301 120.230 119.070 -0.235 0.000 3.179 342 H HA 0.230 4.785 4.556 -0.001 0.000 0.331 342 H C -0.763 174.597 175.328 0.054 0.000 1.013 342 H CA -0.449 55.547 56.048 -0.087 0.000 1.430 342 H CB 1.956 31.690 29.762 -0.048 0.000 1.895 342 H HN 0.979 nan 8.280 nan 0.000 0.468 343 E N 3.297 123.594 120.200 0.162 0.000 2.392 343 E HA 0.078 4.427 4.350 -0.001 0.000 0.259 343 E C -0.498 176.220 176.600 0.197 0.000 1.108 343 E CA -0.459 55.954 56.400 0.022 0.000 0.916 343 E CB 1.597 30.986 29.700 -0.518 0.000 0.989 343 E HN 0.672 nan 8.360 nan 0.000 0.432 344 E N 2.432 122.605 120.200 -0.044 0.000 2.207 344 E HA 0.289 4.639 4.350 -0.001 0.000 0.250 344 E C -2.348 174.085 176.600 -0.280 0.000 0.890 344 E CA -2.679 53.528 56.400 -0.322 0.000 0.749 344 E CB 1.384 30.915 29.700 -0.282 0.000 1.193 344 E HN 0.291 nan 8.360 nan 0.000 0.423 345 P HA 0.088 nan 4.420 nan 0.000 0.271 345 P C -0.693 176.572 177.300 -0.058 0.000 1.218 345 P CA -0.052 63.029 63.100 -0.032 0.000 0.780 345 P CB 1.421 33.131 31.700 0.016 0.000 0.901 349 E N 0.718 120.888 120.200 -0.050 0.000 2.204 349 E HA -0.063 4.287 4.350 -0.001 0.000 0.194 349 E C 0.032 176.529 176.600 -0.172 0.000 0.989 349 E CA 0.812 57.118 56.400 -0.158 0.000 0.824 349 E CB 0.129 29.637 29.700 -0.320 0.000 0.756 349 E HN 0.400 nan 8.360 nan 0.000 0.477 350 H N -0.100 119.112 119.070 0.236 0.000 2.741 350 H HA 0.064 4.620 4.556 -0.001 0.000 0.261 350 H C 0.518 176.104 175.328 0.429 0.000 1.365 350 H CA -0.100 56.139 56.048 0.320 0.000 1.266 350 H CB 0.365 30.239 29.762 0.188 0.000 1.485 350 H HN 0.180 nan 8.280 nan 0.000 0.529 351 H N 2.158 121.410 119.070 0.303 0.000 2.387 351 H HA -0.134 4.421 4.556 -0.001 0.000 0.299 351 H C 1.231 176.602 175.328 0.071 0.000 1.090 351 H CA 1.840 57.979 56.048 0.151 0.000 1.332 351 H CB 0.353 30.115 29.762 0.001 0.000 1.386 351 H HN 0.571 nan 8.280 nan 0.000 0.516 352 H N -1.600 117.523 119.070 0.089 0.000 2.491 352 H HA -0.043 4.513 4.556 -0.001 0.000 0.290 352 H C 1.853 177.046 175.328 -0.224 0.000 1.050 352 H CA 1.473 57.460 56.048 -0.102 0.000 1.309 352 H CB 0.072 29.786 29.762 -0.079 0.000 1.392 352 H HN 0.575 nan 8.280 nan 0.000 0.554 353 H N -0.916 118.113 119.070 -0.068 0.000 2.497 353 H HA 0.092 4.647 4.556 -0.001 0.000 0.282 353 H C 0.120 175.070 175.328 -0.631 0.000 1.003 353 H CA 0.748 56.570 56.048 -0.376 0.000 1.307 353 H CB 0.558 30.012 29.762 -0.513 0.000 1.437 353 H HN 0.497 nan 8.280 nan 0.000 0.544 354 H N 0.000 119.124 119.070 0.091 0.000 2.539 354 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 354 H CA 0.000 56.058 56.048 0.017 0.000 1.023 354 H CB 0.000 29.810 29.762 0.081 0.000 1.292 354 H HN 0.000 nan 8.280 nan 0.000 0.496