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 1f88_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNGTEGPNFY VPFSNKTGVV RSPFEAPQYY LAEPWQFSML AAYMFLLIML DATA SEQUENCE GFPINFLTLY VTVQHKKLRT PLNYILLNLA VADLFMVFGG FTTTLYTSLH DATA SEQUENCE GYFVFGPTGc NLEGFFATLG GEIALWSLVV LAIERYVVVC KPMSNFRFGE DATA SEQUENCE NHAIMGVAFT WVMALACAAP PLVGWSRYIP EGMQCScGID YYTPHEETNN DATA SEQUENCE ESFVIYMFVV HFIIPLIVIF FCYGQLVFTV KEAAAXXXXS ATTQKAEKEV DATA SEQUENCE TRMVIIMVIA FLICWLPYAG VAFYIFTHQG SDFGPIFMTI PAFFAKTSAV DATA SEQUENCE YNPVIYIMMN KQFRNCMVTT LCCGKNPXXX XXXSTTVSKT ETSQVAPA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.272 176.300 -0.046 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.001 0.000 1.302 2 N N 0.418 119.092 118.700 -0.044 0.000 2.412 2 N HA 0.290 5.029 4.740 -0.002 0.000 0.184 2 N C 0.281 175.709 175.510 -0.138 0.000 1.101 2 N CA 0.476 53.469 53.050 -0.095 0.000 0.881 2 N CB 0.976 39.405 38.487 -0.096 0.000 0.969 2 N HN 0.748 nan 8.380 nan 0.000 0.459 3 G N -0.275 108.446 108.800 -0.132 0.000 2.746 3 G HA2 0.298 4.257 3.960 -0.002 0.000 0.297 3 G HA3 0.298 4.257 3.960 -0.002 0.000 0.297 3 G C -1.073 173.658 174.900 -0.281 0.000 1.426 3 G CA -0.336 44.559 45.100 -0.343 0.000 0.989 3 G HN -0.179 nan 8.290 nan 0.000 0.520 4 T N 1.363 115.775 114.554 -0.236 0.000 2.723 4 T HA 0.295 4.644 4.350 -0.002 0.000 0.297 4 T C 0.144 174.768 174.700 -0.126 0.000 0.925 4 T CA 0.076 62.132 62.100 -0.073 0.000 1.030 4 T CB 0.974 69.899 68.868 0.095 0.000 0.905 4 T HN 0.556 nan 8.240 nan 0.000 0.502 5 E N 2.875 123.024 120.200 -0.084 0.000 2.146 5 E HA 0.519 4.868 4.350 -0.002 0.000 0.282 5 E C 0.264 176.643 176.600 -0.368 0.000 0.989 5 E CA -0.669 55.682 56.400 -0.083 0.000 0.799 5 E CB 0.592 30.368 29.700 0.126 0.000 1.088 5 E HN 0.724 nan 8.360 nan 0.000 0.397 6 G N 3.355 111.569 108.800 -0.977 0.000 2.601 6 G HA2 0.321 4.280 3.960 -0.002 0.000 0.317 6 G HA3 0.321 4.280 3.960 -0.002 0.000 0.317 6 G C -1.777 172.775 174.900 -0.580 0.000 1.246 6 G CA -1.154 43.250 45.100 -1.161 0.000 1.012 6 G HN 0.539 nan 8.290 nan 0.000 0.494 7 P HA -0.013 nan 4.420 nan 0.000 0.237 7 P C 0.475 177.706 177.300 -0.115 0.000 1.178 7 P CA 0.889 63.916 63.100 -0.122 0.000 0.766 7 P CB 0.490 32.183 31.700 -0.012 0.000 0.876 8 N N -1.769 116.901 118.700 -0.050 0.000 2.266 8 N HA 0.137 4.875 4.740 -0.002 0.000 0.217 8 N C 0.206 175.922 175.510 0.342 0.000 1.211 8 N CA -0.101 53.039 53.050 0.151 0.000 0.881 8 N CB 0.719 39.392 38.487 0.309 0.000 1.153 8 N HN 0.097 nan 8.380 nan 0.000 0.489 9 F N -1.791 118.271 119.950 0.187 0.000 2.894 9 F HA 0.570 5.096 4.527 -0.002 0.000 0.332 9 F C -1.619 174.298 175.800 0.195 0.000 1.192 9 F CA -1.186 56.928 58.000 0.191 0.000 0.980 9 F CB 1.165 40.292 39.000 0.211 0.000 1.448 9 F HN -0.251 nan 8.300 nan 0.000 0.514 10 Y N 1.218 121.687 120.300 0.281 0.000 2.278 10 Y HA 0.561 5.110 4.550 -0.002 0.000 0.328 10 Y C -1.952 174.078 175.900 0.216 0.000 1.166 10 Y CA -0.942 57.251 58.100 0.154 0.000 1.211 10 Y CB 1.246 39.728 38.460 0.038 0.000 1.167 10 Y HN 0.634 nan 8.280 nan 0.000 0.434 11 V N 8.361 128.328 119.914 0.089 0.000 2.461 11 V HA 0.249 4.367 4.120 -0.002 0.000 0.275 11 V C -1.922 174.098 176.094 -0.123 0.000 1.047 11 V CA -1.602 60.744 62.300 0.077 0.000 0.955 11 V CB 1.354 33.290 31.823 0.189 0.000 0.988 11 V HN 0.664 nan 8.190 nan 0.000 0.471 12 P HA 0.108 nan 4.420 nan 0.000 0.269 12 P C -0.499 176.899 177.300 0.163 0.000 1.461 12 P CA 0.683 63.863 63.100 0.133 0.000 0.809 12 P CB -0.272 31.708 31.700 0.467 0.000 1.503 13 F N -0.772 119.143 119.950 -0.059 0.000 2.561 13 F HA 0.501 5.026 4.527 -0.003 0.000 0.321 13 F C 0.483 176.256 175.800 -0.046 0.000 1.065 13 F CA -1.120 56.885 58.000 0.009 0.000 0.934 13 F CB 1.602 40.701 39.000 0.165 0.000 1.215 13 F HN -0.411 nan 8.300 nan 0.000 0.471 14 S N 2.369 117.873 115.700 -0.326 0.000 2.499 14 S HA 0.157 4.626 4.470 -0.002 0.000 0.279 14 S C 0.142 174.658 174.600 -0.140 0.000 1.219 14 S CA -0.484 57.579 58.200 -0.229 0.000 1.062 14 S CB 0.550 63.583 63.200 -0.279 0.000 0.978 14 S HN 0.677 nan 8.310 nan 0.000 0.489 15 N N 3.112 121.777 118.700 -0.059 0.000 2.295 15 N HA 0.139 4.878 4.740 -0.002 0.000 0.221 15 N C 0.920 176.398 175.510 -0.053 0.000 1.129 15 N CA 0.067 53.095 53.050 -0.035 0.000 0.836 15 N CB 0.022 38.504 38.487 -0.008 0.000 1.040 15 N HN 0.592 nan 8.380 nan 0.000 0.494 16 K N -0.810 119.544 120.400 -0.076 0.000 2.611 16 K HA 0.069 4.387 4.320 -0.002 0.000 0.193 16 K C -0.012 176.552 176.600 -0.059 0.000 1.026 16 K CA 0.746 56.994 56.287 -0.064 0.000 1.063 16 K CB 0.153 32.609 32.500 -0.074 0.000 0.839 16 K HN 0.126 nan 8.250 nan 0.000 0.505 17 T N -1.943 112.576 114.554 -0.059 0.000 3.016 17 T HA 0.129 4.478 4.350 -0.002 0.000 0.271 17 T C 0.879 175.550 174.700 -0.049 0.000 0.968 17 T CA 0.232 62.304 62.100 -0.046 0.000 0.891 17 T CB 1.060 69.907 68.868 -0.035 0.000 1.149 17 T HN 0.320 nan 8.240 nan 0.000 0.524 18 G N 1.405 110.171 108.800 -0.056 0.000 2.196 18 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.268 18 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.268 18 G C 1.152 175.980 174.900 -0.120 0.000 0.975 18 G CA 0.665 45.725 45.100 -0.066 0.000 0.648 18 G HN 0.510 nan 8.290 nan 0.000 0.538 19 V N 0.226 120.050 119.914 -0.150 0.000 2.970 19 V HA 0.128 4.246 4.120 -0.002 0.000 0.260 19 V C 1.784 177.441 176.094 -0.728 0.000 1.100 19 V CA 1.392 63.515 62.300 -0.295 0.000 1.122 19 V CB -0.007 31.725 31.823 -0.151 0.000 0.721 19 V HN 0.348 nan 8.190 nan 0.000 0.483 20 V N 1.516 121.114 119.914 -0.526 0.000 2.843 20 V HA 0.350 4.469 4.120 -0.002 0.000 0.305 20 V C 0.288 176.190 176.094 -0.320 0.000 1.065 20 V CA 0.040 61.999 62.300 -0.568 0.000 1.116 20 V CB 1.144 32.952 31.823 -0.026 0.000 0.968 20 V HN 0.546 nan 8.190 nan 0.000 0.487 21 R N 2.255 122.669 120.500 -0.144 0.000 2.566 21 R HA 0.370 4.708 4.340 -0.002 0.000 0.271 21 R C -0.499 175.697 176.300 -0.174 0.000 1.071 21 R CA -0.378 55.665 56.100 -0.095 0.000 0.915 21 R CB 1.693 31.922 30.300 -0.118 0.000 1.228 21 R HN 0.757 nan 8.270 nan 0.000 0.449 22 S N 4.251 119.801 115.700 -0.251 0.000 2.702 22 S HA 0.039 4.507 4.470 -0.002 0.000 0.314 22 S C -1.655 172.656 174.600 -0.482 0.000 1.244 22 S CA -0.447 57.414 58.200 -0.565 0.000 1.058 22 S CB 0.461 63.585 63.200 -0.126 0.000 0.783 22 S HN 0.462 nan 8.310 nan 0.000 0.503 23 P HA 0.084 nan 4.420 nan 0.000 0.244 23 P C -0.213 176.841 177.300 -0.411 0.000 1.211 23 P CA 0.740 63.538 63.100 -0.504 0.000 0.760 23 P CB 0.017 31.369 31.700 -0.579 0.000 0.961 24 F N -1.783 118.210 119.950 0.071 0.000 2.746 24 F HA 0.269 4.794 4.527 -0.002 0.000 0.320 24 F C 1.480 177.383 175.800 0.172 0.000 1.097 24 F CA 0.096 58.246 58.000 0.250 0.000 1.195 24 F CB 0.267 39.367 39.000 0.167 0.000 1.056 24 F HN -0.092 nan 8.300 nan 0.000 0.562 25 E N -0.029 120.148 120.200 -0.039 0.000 2.568 25 E HA 0.548 4.897 4.350 -0.002 0.000 0.220 25 E C 0.209 176.373 176.600 -0.727 0.000 0.869 25 E CA 0.059 56.324 56.400 -0.225 0.000 1.268 25 E CB 1.197 30.845 29.700 -0.087 0.000 1.252 25 E HN 0.094 nan 8.360 nan 0.000 0.606 26 A N 1.819 123.973 122.820 -1.111 0.000 2.604 26 A HA 0.485 4.804 4.320 -0.002 0.000 0.295 26 A C -2.869 174.151 177.584 -0.940 0.000 1.067 26 A CA -1.445 49.958 52.037 -1.057 0.000 0.683 26 A CB 1.028 19.742 19.000 -0.477 0.000 1.281 26 A HN -0.186 nan 8.150 nan 0.000 0.407 27 P HA 0.071 nan 4.420 nan 0.000 0.266 27 P C -0.578 176.269 177.300 -0.755 0.000 1.195 27 P CA 0.368 63.012 63.100 -0.759 0.000 0.768 27 P CB 0.637 31.526 31.700 -1.352 0.000 0.838 28 Q N 1.726 121.064 119.800 -0.770 0.000 2.244 28 Q HA 0.044 4.383 4.340 -0.002 0.000 0.239 28 Q C 0.735 176.336 176.000 -0.664 0.000 0.890 28 Q CA -0.146 55.192 55.803 -0.776 0.000 0.964 28 Q CB -0.339 28.133 28.738 -0.443 0.000 1.076 28 Q HN 0.508 nan 8.270 nan 0.000 0.447 29 Y N -0.246 119.670 120.300 -0.640 0.000 2.465 29 Y HA -0.240 4.309 4.550 -0.002 0.000 0.289 29 Y C 1.912 177.675 175.900 -0.228 0.000 1.150 29 Y CA 0.404 58.277 58.100 -0.377 0.000 1.293 29 Y CB -1.078 37.210 38.460 -0.286 0.000 0.977 29 Y HN 0.398 nan 8.280 nan 0.000 0.556 30 Y N -2.323 117.932 120.300 -0.074 0.000 2.509 30 Y HA 0.067 4.616 4.550 -0.003 0.000 0.293 30 Y C 1.693 177.347 175.900 -0.411 0.000 1.133 30 Y CA 0.359 58.359 58.100 -0.165 0.000 1.283 30 Y CB -1.207 37.145 38.460 -0.180 0.000 1.001 30 Y HN 0.025 nan 8.280 nan 0.000 0.555 31 L N 0.332 121.065 121.223 -0.816 0.000 2.313 31 L HA 0.357 4.696 4.340 -0.002 0.000 0.214 31 L C 0.830 177.550 176.870 -0.250 0.000 1.119 31 L CA 0.498 54.913 54.840 -0.710 0.000 0.809 31 L CB -0.212 41.488 42.059 -0.598 0.000 0.933 31 L HN 0.420 nan 8.230 nan 0.000 0.449 32 A N -1.194 121.558 122.820 -0.114 0.000 2.549 32 A HA 0.365 4.683 4.320 -0.002 0.000 0.297 32 A C -0.973 176.581 177.584 -0.050 0.000 0.983 32 A CA -0.921 51.051 52.037 -0.107 0.000 0.654 32 A CB 0.306 19.151 19.000 -0.259 0.000 1.319 32 A HN -0.054 nan 8.150 nan 0.000 0.428 33 E N 0.820 120.914 120.200 -0.176 0.000 2.492 33 E HA 0.174 4.523 4.350 -0.002 0.000 0.266 33 E C -1.741 174.715 176.600 -0.239 0.000 1.047 33 E CA -0.422 55.853 56.400 -0.208 0.000 0.968 33 E CB 0.227 29.773 29.700 -0.256 0.000 0.960 33 E HN 0.347 nan 8.360 nan 0.000 0.452 34 P HA -0.158 nan 4.420 nan 0.000 0.217 34 P C 0.961 178.173 177.300 -0.145 0.000 1.150 34 P CA 1.281 64.129 63.100 -0.420 0.000 0.832 34 P CB -0.097 31.295 31.700 -0.514 0.000 0.787 35 W N 0.432 121.670 121.300 -0.104 0.000 2.392 35 W HA -0.113 4.546 4.660 -0.002 0.000 0.279 35 W C 1.159 177.639 176.519 -0.065 0.000 1.225 35 W CA 0.712 58.012 57.345 -0.075 0.000 1.233 35 W CB -1.351 28.067 29.460 -0.071 0.000 1.122 35 W HN 0.095 nan 8.180 nan 0.000 0.561 36 Q N 0.209 119.494 119.800 -0.859 0.000 2.119 36 Q HA -0.135 4.204 4.340 -0.002 0.000 0.201 36 Q C 2.114 177.818 176.000 -0.493 0.000 0.972 36 Q CA 1.648 56.903 55.803 -0.915 0.000 0.847 36 Q CB -0.760 27.282 28.738 -1.159 0.000 0.903 36 Q HN 0.280 nan 8.270 nan 0.000 0.433 37 F N 0.862 120.614 119.950 -0.331 0.000 2.234 37 F HA -0.130 4.396 4.527 -0.003 0.000 0.299 37 F C 2.507 178.246 175.800 -0.102 0.000 1.087 37 F CA 0.944 58.830 58.000 -0.191 0.000 1.340 37 F CB -0.051 38.868 39.000 -0.134 0.000 1.031 37 F HN -0.061 nan 8.300 nan 0.000 0.500 38 S N -0.488 115.261 115.700 0.083 0.000 2.383 38 S HA -0.145 4.324 4.470 -0.002 0.000 0.227 38 S C 2.072 176.735 174.600 0.105 0.000 1.026 38 S CA 0.918 59.169 58.200 0.086 0.000 0.981 38 S CB -0.167 63.093 63.200 0.099 0.000 0.818 38 S HN 0.181 nan 8.310 nan 0.000 0.472 39 M N 1.128 120.787 119.600 0.098 0.000 2.229 39 M HA 0.101 4.580 4.480 -0.002 0.000 0.264 39 M C 1.877 178.259 176.300 0.138 0.000 1.063 39 M CA 1.076 56.447 55.300 0.120 0.000 1.114 39 M CB -1.395 31.273 32.600 0.115 0.000 1.387 39 M HN 0.295 nan 8.290 nan 0.000 0.420 40 L N -0.637 120.631 121.223 0.075 0.000 2.027 40 L HA -0.152 4.187 4.340 -0.002 0.000 0.206 40 L C 2.676 179.747 176.870 0.335 0.000 1.074 40 L CA 1.259 56.234 54.840 0.226 0.000 0.745 40 L CB -1.123 40.967 42.059 0.051 0.000 0.898 40 L HN 0.240 nan 8.230 nan 0.000 0.433 41 A N 0.255 123.202 122.820 0.211 0.000 1.908 41 A HA -0.212 4.107 4.320 -0.002 0.000 0.218 41 A C 2.538 180.247 177.584 0.208 0.000 1.181 41 A CA 1.992 54.135 52.037 0.175 0.000 0.627 41 A CB -0.726 18.326 19.000 0.087 0.000 0.818 41 A HN 0.426 nan 8.150 nan 0.000 0.445 42 A N -1.276 121.669 122.820 0.208 0.000 1.845 42 A HA -0.136 4.182 4.320 -0.002 0.000 0.215 42 A C 2.151 179.935 177.584 0.332 0.000 1.195 42 A CA 1.657 53.847 52.037 0.254 0.000 0.616 42 A CB -1.153 17.970 19.000 0.205 0.000 0.832 42 A HN 0.810 nan 8.150 nan 0.000 0.443 43 Y N -0.223 120.179 120.300 0.169 0.000 2.069 43 Y HA -0.340 4.209 4.550 -0.002 0.000 0.278 43 Y C 2.360 178.329 175.900 0.116 0.000 1.175 43 Y CA 2.462 60.649 58.100 0.144 0.000 1.134 43 Y CB -0.207 38.348 38.460 0.158 0.000 0.965 43 Y HN 0.244 nan 8.280 nan 0.000 0.498 44 M N -0.531 119.064 119.600 -0.009 0.000 2.159 44 M HA -0.190 4.289 4.480 -0.002 0.000 0.263 44 M C 2.213 178.495 176.300 -0.030 0.000 1.063 44 M CA 1.382 56.557 55.300 -0.209 0.000 1.110 44 M CB -1.665 30.890 32.600 -0.075 0.000 1.374 44 M HN 0.535 nan 8.290 nan 0.000 0.411 45 F N 0.702 120.642 119.950 -0.016 0.000 2.134 45 F HA -0.239 4.287 4.527 -0.002 0.000 0.299 45 F C 1.758 177.572 175.800 0.023 0.000 1.097 45 F CA 1.132 59.148 58.000 0.028 0.000 1.264 45 F CB -0.001 39.031 39.000 0.053 0.000 1.001 45 F HN 0.005 nan 8.300 nan 0.000 0.479 46 L N 0.314 121.469 121.223 -0.114 0.000 2.141 46 L HA -0.140 4.198 4.340 -0.002 0.000 0.209 46 L C 2.175 178.942 176.870 -0.170 0.000 1.094 46 L CA 1.342 56.077 54.840 -0.176 0.000 0.763 46 L CB -1.110 40.956 42.059 0.011 0.000 0.908 46 L HN 0.251 nan 8.230 nan 0.000 0.437 47 L N -1.421 119.684 121.223 -0.197 0.000 2.109 47 L HA -0.152 4.187 4.340 -0.002 0.000 0.207 47 L C 2.321 179.176 176.870 -0.024 0.000 1.086 47 L CA 0.988 55.744 54.840 -0.141 0.000 0.760 47 L CB -0.245 41.647 42.059 -0.277 0.000 0.910 47 L HN 0.201 nan 8.230 nan 0.000 0.437 48 I N -0.687 119.864 120.570 -0.031 0.000 2.546 48 I HA -0.290 3.878 4.170 -0.002 0.000 0.255 48 I C 2.489 178.586 176.117 -0.034 0.000 1.163 48 I CA 1.144 62.449 61.300 0.010 0.000 1.457 48 I CB -0.033 37.995 38.000 0.047 0.000 1.092 48 I HN 0.326 nan 8.210 nan 0.000 0.434 49 M N 0.156 119.655 119.600 -0.169 0.000 2.349 49 M HA -0.103 4.375 4.480 -0.002 0.000 0.266 49 M C 1.961 178.236 176.300 -0.042 0.000 1.076 49 M CA 1.580 56.788 55.300 -0.153 0.000 1.126 49 M CB 0.305 32.688 32.600 -0.362 0.000 1.392 49 M HN 0.175 nan 8.290 nan 0.000 0.440 50 L N -1.464 119.732 121.223 -0.043 0.000 2.189 50 L HA 0.137 4.475 4.340 -0.002 0.000 0.199 50 L C 2.522 179.393 176.870 0.001 0.000 1.074 50 L CA 0.930 55.761 54.840 -0.015 0.000 0.783 50 L CB -1.103 40.951 42.059 -0.009 0.000 0.955 50 L HN 0.363 nan 8.230 nan 0.000 0.460 51 G N -0.099 108.701 108.800 0.000 0.000 2.485 51 G HA2 -0.332 3.626 3.960 -0.002 0.000 0.221 51 G HA3 -0.332 3.626 3.960 -0.002 0.000 0.221 51 G C 1.400 176.301 174.900 0.001 0.000 1.115 51 G CA 0.618 45.701 45.100 -0.029 0.000 0.751 51 G HN 0.221 nan 8.290 nan 0.000 0.567 52 F N 2.709 122.586 119.950 -0.123 0.000 2.009 52 F HA 0.109 4.634 4.527 -0.002 0.000 0.293 52 F C -0.064 175.775 175.800 0.066 0.000 1.156 52 F CA 0.386 58.339 58.000 -0.078 0.000 1.168 52 F CB -1.210 37.774 39.000 -0.027 0.000 0.981 52 F HN 0.053 nan 8.300 nan 0.000 0.475 53 P HA -0.194 nan 4.420 nan 0.000 0.213 53 P C 2.249 179.469 177.300 -0.133 0.000 1.170 53 P CA 2.509 65.375 63.100 -0.390 0.000 0.902 53 P CB -0.121 31.448 31.700 -0.217 0.000 0.789 54 I N -0.715 119.818 120.570 -0.061 0.000 2.143 54 I HA -0.334 3.835 4.170 -0.002 0.000 0.245 54 I C 2.086 178.213 176.117 0.015 0.000 1.068 54 I CA 1.669 62.966 61.300 -0.005 0.000 1.326 54 I CB -0.688 37.317 38.000 0.010 0.000 1.028 54 I HN 0.036 nan 8.210 nan 0.000 0.412 55 N N 0.032 118.738 118.700 0.010 0.000 2.250 55 N HA -0.135 4.604 4.740 -0.002 0.000 0.181 55 N C 1.803 177.364 175.510 0.086 0.000 1.017 55 N CA 1.134 54.204 53.050 0.034 0.000 0.866 55 N CB -0.186 38.305 38.487 0.007 0.000 0.985 55 N HN 0.268 nan 8.380 nan 0.000 0.429 56 F N 1.794 121.695 119.950 -0.081 0.000 2.259 56 F HA 0.007 4.532 4.527 -0.002 0.000 0.298 56 F C 2.066 177.865 175.800 -0.002 0.000 1.088 56 F CA 0.383 58.347 58.000 -0.060 0.000 1.358 56 F CB -0.238 38.614 39.000 -0.247 0.000 1.040 56 F HN -0.091 nan 8.300 nan 0.000 0.505 57 L N -0.194 120.940 121.223 -0.149 0.000 2.072 57 L HA -0.082 4.257 4.340 -0.002 0.000 0.205 57 L C 2.148 179.008 176.870 -0.017 0.000 1.079 57 L CA 2.338 57.104 54.840 -0.122 0.000 0.752 57 L CB -1.349 40.689 42.059 -0.035 0.000 0.906 57 L HN 0.076 nan 8.230 nan 0.000 0.436 58 T N 0.475 115.079 114.554 0.084 0.000 2.720 58 T HA -0.196 4.153 4.350 -0.002 0.000 0.268 58 T C 1.772 176.567 174.700 0.159 0.000 1.037 58 T CA 1.918 64.173 62.100 0.258 0.000 1.144 58 T CB -0.478 68.484 68.868 0.157 0.000 0.864 58 T HN 0.392 nan 8.240 nan 0.000 0.444 59 L N 0.246 121.473 121.223 0.006 0.000 2.005 59 L HA 0.035 4.373 4.340 -0.002 0.000 0.207 59 L C 2.125 178.933 176.870 -0.104 0.000 1.072 59 L CA 1.664 56.481 54.840 -0.038 0.000 0.744 59 L CB -1.196 40.848 42.059 -0.024 0.000 0.895 59 L HN 0.329 nan 8.230 nan 0.000 0.433 60 Y N -0.760 119.281 120.300 -0.431 0.000 2.256 60 Y HA -0.222 4.327 4.550 -0.002 0.000 0.288 60 Y C 2.215 177.969 175.900 -0.244 0.000 1.155 60 Y CA 1.854 59.698 58.100 -0.427 0.000 1.203 60 Y CB 0.012 38.070 38.460 -0.670 0.000 0.980 60 Y HN 0.107 nan 8.280 nan 0.000 0.530 61 V N -0.609 119.171 119.914 -0.224 0.000 2.270 61 V HA -0.302 3.817 4.120 -0.002 0.000 0.245 61 V C 2.208 178.229 176.094 -0.123 0.000 1.043 61 V CA 2.387 64.546 62.300 -0.234 0.000 1.014 61 V CB -1.067 30.671 31.823 -0.142 0.000 0.645 61 V HN 0.441 nan 8.190 nan 0.000 0.447 62 T N 0.344 114.947 114.554 0.081 0.000 2.737 62 T HA -0.192 4.157 4.350 -0.002 0.000 0.269 62 T C 1.900 176.556 174.700 -0.072 0.000 1.040 62 T CA 1.758 63.905 62.100 0.078 0.000 1.142 62 T CB -0.328 68.579 68.868 0.065 0.000 0.861 62 T HN 0.297 nan 8.240 nan 0.000 0.456 63 V N 1.409 121.232 119.914 -0.152 0.000 2.307 63 V HA -0.194 3.925 4.120 -0.002 0.000 0.245 63 V C 2.649 178.607 176.094 -0.227 0.000 1.045 63 V CA 1.838 64.037 62.300 -0.168 0.000 1.024 63 V CB -0.751 30.984 31.823 -0.146 0.000 0.651 63 V HN 0.473 nan 8.190 nan 0.000 0.449 64 Q N -0.408 119.143 119.800 -0.415 0.000 2.124 64 Q HA -0.178 4.161 4.340 -0.002 0.000 0.202 64 Q C 0.656 176.408 176.000 -0.412 0.000 0.977 64 Q CA 1.149 56.647 55.803 -0.509 0.000 0.850 64 Q CB 0.026 28.248 28.738 -0.859 0.000 0.901 64 Q HN 0.645 nan 8.270 nan 0.000 0.429 65 H N 1.322 120.287 119.070 -0.175 0.000 2.908 65 H HA 0.102 4.657 4.556 -0.002 0.000 0.269 65 H C 0.605 175.885 175.328 -0.081 0.000 1.303 65 H CA -0.109 55.868 56.048 -0.119 0.000 1.341 65 H CB 1.052 30.744 29.762 -0.117 0.000 1.519 65 H HN 0.132 nan 8.280 nan 0.000 0.505 66 K N 1.695 122.114 120.400 0.031 0.000 2.286 66 K HA -0.127 4.191 4.320 -0.002 0.000 0.203 66 K C 0.995 177.609 176.600 0.024 0.000 1.045 66 K CA 0.961 57.254 56.287 0.011 0.000 0.935 66 K CB 0.278 32.779 32.500 0.002 0.000 0.737 66 K HN 0.456 nan 8.250 nan 0.000 0.460 67 K N 0.167 120.588 120.400 0.036 0.000 2.372 67 K HA 0.096 4.415 4.320 -0.002 0.000 0.200 67 K C -0.048 176.577 176.600 0.041 0.000 1.022 67 K CA -0.197 56.109 56.287 0.032 0.000 1.125 67 K CB 0.370 32.881 32.500 0.019 0.000 0.855 67 K HN -0.101 nan 8.250 nan 0.000 0.524 68 L N 2.294 123.547 121.223 0.050 0.000 2.423 68 L HA 0.088 4.427 4.340 -0.002 0.000 0.249 68 L C 0.219 177.108 176.870 0.032 0.000 1.276 68 L CA 0.443 55.324 54.840 0.068 0.000 1.199 68 L CB 0.003 42.133 42.059 0.119 0.000 1.407 68 L HN -0.074 nan 8.230 nan 0.000 0.410 69 R N -0.332 120.205 120.500 0.063 0.000 2.690 69 R HA 0.230 4.568 4.340 -0.002 0.000 0.419 69 R C 0.421 176.874 176.300 0.256 0.000 1.090 69 R CA -0.098 56.068 56.100 0.110 0.000 1.064 69 R CB -0.035 30.353 30.300 0.146 0.000 1.391 69 R HN 0.428 nan 8.270 nan 0.000 0.586 70 T N -2.628 112.038 114.554 0.186 0.000 2.882 70 T HA 0.295 4.644 4.350 -0.002 0.000 0.287 70 T C -1.685 173.135 174.700 0.200 0.000 1.014 70 T CA -1.539 60.663 62.100 0.170 0.000 1.049 70 T CB 2.047 70.980 68.868 0.107 0.000 1.001 70 T HN -0.209 nan 8.240 nan 0.000 0.525 71 P HA -0.132 nan 4.420 nan 0.000 0.216 71 P C 1.676 178.998 177.300 0.036 0.000 1.154 71 P CA 0.650 63.756 63.100 0.010 0.000 0.865 71 P CB -0.066 31.509 31.700 -0.208 0.000 0.789 72 L N -0.353 120.871 121.223 0.002 0.000 1.994 72 L HA -0.189 4.150 4.340 -0.002 0.000 0.208 72 L C 1.663 178.494 176.870 -0.066 0.000 1.071 72 L CA 2.077 56.888 54.840 -0.048 0.000 0.745 72 L CB -1.480 40.561 42.059 -0.032 0.000 0.892 72 L HN -0.129 nan 8.230 nan 0.000 0.431 73 N N -1.740 116.980 118.700 0.033 0.000 2.205 73 N HA -0.213 4.525 4.740 -0.002 0.000 0.186 73 N C 1.572 177.066 175.510 -0.027 0.000 1.015 73 N CA 1.584 54.662 53.050 0.046 0.000 0.862 73 N CB -0.417 38.130 38.487 0.100 0.000 0.986 73 N HN 0.444 nan 8.380 nan 0.000 0.429 74 Y N 0.354 120.639 120.300 -0.025 0.000 2.153 74 Y HA 0.033 4.581 4.550 -0.002 0.000 0.289 74 Y C 1.854 177.737 175.900 -0.029 0.000 1.119 74 Y CA 0.744 58.838 58.100 -0.011 0.000 1.116 74 Y CB -0.298 38.162 38.460 -0.000 0.000 1.004 74 Y HN -0.072 nan 8.280 nan 0.000 0.501 75 I N -0.324 120.331 120.570 0.142 0.000 2.657 75 I HA -0.265 3.904 4.170 -0.002 0.000 0.261 75 I C 1.821 177.907 176.117 -0.051 0.000 1.212 75 I CA 1.369 62.700 61.300 0.052 0.000 1.453 75 I CB -0.485 37.515 38.000 -0.001 0.000 1.092 75 I HN 0.209 nan 8.210 nan 0.000 0.452 76 L N -1.203 119.920 121.223 -0.167 0.000 2.567 76 L HA 0.059 4.398 4.340 -0.002 0.000 0.225 76 L C 2.005 178.765 176.870 -0.184 0.000 1.119 76 L CA 0.244 54.892 54.840 -0.320 0.000 0.871 76 L CB 0.067 41.626 42.059 -0.833 0.000 1.036 76 L HN 0.222 nan 8.230 nan 0.000 0.459 77 L N -0.587 120.587 121.223 -0.081 0.000 2.249 77 L HA -0.094 4.245 4.340 -0.002 0.000 0.207 77 L C 2.153 179.047 176.870 0.041 0.000 1.090 77 L CA 0.685 55.509 54.840 -0.027 0.000 0.802 77 L CB -0.048 41.978 42.059 -0.054 0.000 0.947 77 L HN 0.341 nan 8.230 nan 0.000 0.453 78 N N 0.551 119.303 118.700 0.087 0.000 2.104 78 N HA -0.220 4.519 4.740 -0.002 0.000 0.190 78 N C 1.811 177.407 175.510 0.144 0.000 1.024 78 N CA 1.691 54.854 53.050 0.189 0.000 0.853 78 N CB -0.243 38.376 38.487 0.219 0.000 1.008 78 N HN 0.310 nan 8.380 nan 0.000 0.424 79 L N -0.434 120.812 121.223 0.038 0.000 2.093 79 L HA 0.003 4.342 4.340 -0.002 0.000 0.208 79 L C 2.407 179.269 176.870 -0.012 0.000 1.085 79 L CA 1.019 55.853 54.840 -0.011 0.000 0.755 79 L CB -0.598 41.407 42.059 -0.089 0.000 0.904 79 L HN 0.165 nan 8.230 nan 0.000 0.435 80 A N 0.011 122.827 122.820 -0.006 0.000 1.933 80 A HA -0.120 4.198 4.320 -0.002 0.000 0.218 80 A C 2.303 179.902 177.584 0.025 0.000 1.175 80 A CA 1.735 53.775 52.037 0.004 0.000 0.628 80 A CB -0.658 18.354 19.000 0.021 0.000 0.814 80 A HN 0.211 nan 8.150 nan 0.000 0.444 81 V N -0.294 119.660 119.914 0.067 0.000 2.283 81 V HA -0.158 3.961 4.120 -0.002 0.000 0.243 81 V C 3.017 179.174 176.094 0.104 0.000 1.039 81 V CA 1.700 64.030 62.300 0.050 0.000 1.016 81 V CB -1.458 30.454 31.823 0.147 0.000 0.650 81 V HN 0.566 nan 8.190 nan 0.000 0.449 82 A N 0.375 123.340 122.820 0.241 0.000 1.940 82 A HA -0.283 4.036 4.320 -0.002 0.000 0.219 82 A C 1.913 179.544 177.584 0.079 0.000 1.176 82 A CA 2.337 54.523 52.037 0.249 0.000 0.631 82 A CB -0.704 18.340 19.000 0.074 0.000 0.814 82 A HN 0.558 nan 8.150 nan 0.000 0.446 83 D N -0.080 120.298 120.400 -0.037 0.000 2.117 83 D HA -0.068 4.570 4.640 -0.002 0.000 0.198 83 D C 1.906 178.029 176.300 -0.295 0.000 0.982 83 D CA 0.859 54.756 54.000 -0.171 0.000 0.828 83 D CB -0.316 40.394 40.800 -0.150 0.000 0.967 83 D HN 0.439 nan 8.370 nan 0.000 0.464 84 L N -0.398 120.688 121.223 -0.229 0.000 2.083 84 L HA -0.140 4.198 4.340 -0.002 0.000 0.209 84 L C 2.143 178.724 176.870 -0.481 0.000 1.083 84 L CA 0.664 55.261 54.840 -0.405 0.000 0.752 84 L CB -0.326 41.672 42.059 -0.103 0.000 0.899 84 L HN -0.012 nan 8.230 nan 0.000 0.433 85 F N -0.038 119.794 119.950 -0.197 0.000 2.171 85 F HA -0.187 4.339 4.527 -0.002 0.000 0.300 85 F C 2.530 178.054 175.800 -0.460 0.000 1.090 85 F CA 1.212 59.074 58.000 -0.230 0.000 1.293 85 F CB -0.481 38.513 39.000 -0.010 0.000 1.013 85 F HN 0.002 nan 8.300 nan 0.000 0.486 86 M N -0.951 118.501 119.600 -0.246 0.000 2.077 86 M HA -0.196 4.282 4.480 -0.002 0.000 0.261 86 M C 2.237 178.025 176.300 -0.853 0.000 1.070 86 M CA 1.400 56.401 55.300 -0.498 0.000 1.125 86 M CB -0.869 31.304 32.600 -0.711 0.000 1.339 86 M HN -0.101 nan 8.290 nan 0.000 0.409 87 V N 0.363 119.653 119.914 -1.040 0.000 2.370 87 V HA -0.283 3.836 4.120 -0.002 0.000 0.252 87 V C 1.995 177.756 176.094 -0.555 0.000 1.068 87 V CA 2.023 63.779 62.300 -0.907 0.000 1.061 87 V CB -0.770 30.456 31.823 -0.995 0.000 0.656 87 V HN 0.285 nan 8.190 nan 0.000 0.455 88 F N 0.159 119.982 119.950 -0.213 0.000 2.419 88 F HA 0.343 4.869 4.527 -0.002 0.000 0.283 88 F C 2.346 178.042 175.800 -0.174 0.000 1.044 88 F CA 0.463 58.362 58.000 -0.168 0.000 1.376 88 F CB -1.539 37.344 39.000 -0.195 0.000 1.131 88 F HN 0.102 nan 8.300 nan 0.000 0.585 89 G N 0.077 108.739 108.800 -0.230 0.000 2.453 89 G HA2 -0.049 3.910 3.960 -0.002 0.000 0.215 89 G HA3 -0.049 3.910 3.960 -0.002 0.000 0.215 89 G C 1.902 176.811 174.900 0.014 0.000 1.201 89 G CA 1.083 45.820 45.100 -0.606 0.000 0.784 89 G HN 0.506 nan 8.290 nan 0.000 0.545 90 G N -0.129 108.761 108.800 0.150 0.000 2.564 90 G HA2 0.098 4.057 3.960 -0.002 0.000 0.212 90 G HA3 0.098 4.057 3.960 -0.002 0.000 0.212 90 G C 1.621 176.768 174.900 0.412 0.000 1.199 90 G CA 0.208 45.542 45.100 0.390 0.000 0.832 90 G HN 0.361 nan 8.290 nan 0.000 0.565 91 F N 2.133 122.096 119.950 0.022 0.000 2.225 91 F HA -0.201 4.325 4.527 -0.002 0.000 0.302 91 F C 3.235 179.071 175.800 0.061 0.000 1.068 91 F CA 1.289 59.283 58.000 -0.010 0.000 1.327 91 F CB -0.337 38.607 39.000 -0.093 0.000 1.043 91 F HN 0.254 nan 8.300 nan 0.000 0.506 92 T N -3.662 111.064 114.554 0.287 0.000 2.821 92 T HA -0.133 4.216 4.350 -0.002 0.000 0.267 92 T C 1.608 176.484 174.700 0.293 0.000 1.046 92 T CA 1.643 63.898 62.100 0.258 0.000 1.139 92 T CB -0.803 68.195 68.868 0.216 0.000 0.871 92 T HN 0.153 nan 8.240 nan 0.000 0.454 93 T N 1.118 115.856 114.554 0.307 0.000 3.043 93 T HA 0.031 4.380 4.350 -0.002 0.000 0.263 93 T C 2.087 176.982 174.700 0.326 0.000 1.094 93 T CA 1.283 63.603 62.100 0.367 0.000 1.127 93 T CB -0.437 68.668 68.868 0.396 0.000 0.905 93 T HN 0.532 nan 8.240 nan 0.000 0.490 94 T N 1.400 116.098 114.554 0.241 0.000 2.978 94 T HA 0.083 4.432 4.350 -0.002 0.000 0.262 94 T C 1.796 176.563 174.700 0.112 0.000 1.063 94 T CA 0.413 62.594 62.100 0.135 0.000 1.140 94 T CB -0.251 68.589 68.868 -0.047 0.000 0.886 94 T HN 0.198 nan 8.240 nan 0.000 0.470 95 L N 0.017 121.328 121.223 0.147 0.000 2.131 95 L HA 0.223 4.561 4.340 -0.002 0.000 0.206 95 L C 1.961 178.937 176.870 0.176 0.000 1.087 95 L CA 1.637 56.573 54.840 0.161 0.000 0.767 95 L CB -1.018 41.155 42.059 0.191 0.000 0.917 95 L HN 0.373 nan 8.230 nan 0.000 0.441 96 Y N 0.092 120.454 120.300 0.104 0.000 2.200 96 Y HA -0.211 4.338 4.550 -0.002 0.000 0.290 96 Y C 2.374 178.289 175.900 0.024 0.000 1.137 96 Y CA 2.263 60.419 58.100 0.094 0.000 1.163 96 Y CB -0.352 38.135 38.460 0.045 0.000 0.988 96 Y HN 0.191 nan 8.280 nan 0.000 0.518 97 T N -0.751 113.852 114.554 0.081 0.000 2.746 97 T HA -0.186 4.163 4.350 -0.002 0.000 0.267 97 T C 2.075 176.688 174.700 -0.145 0.000 1.039 97 T CA 1.752 63.735 62.100 -0.194 0.000 1.142 97 T CB -0.386 68.200 68.868 -0.471 0.000 0.866 97 T HN 0.310 nan 8.240 nan 0.000 0.444 98 S N 1.130 116.831 115.700 0.001 0.000 2.355 98 S HA 0.080 4.549 4.470 -0.002 0.000 0.222 98 S C 2.039 176.675 174.600 0.060 0.000 1.031 98 S CA 0.722 58.989 58.200 0.112 0.000 0.993 98 S CB -0.459 62.852 63.200 0.185 0.000 0.859 98 S HN 0.332 nan 8.310 nan 0.000 0.453 99 L N 0.333 121.535 121.223 -0.035 0.000 2.079 99 L HA -0.183 4.156 4.340 -0.002 0.000 0.210 99 L C 1.927 178.584 176.870 -0.354 0.000 1.081 99 L CA 1.467 56.190 54.840 -0.194 0.000 0.752 99 L CB -0.414 41.464 42.059 -0.301 0.000 0.896 99 L HN 0.406 nan 8.230 nan 0.000 0.433 100 H N -1.546 117.353 119.070 -0.284 0.000 2.575 100 H HA 0.185 4.740 4.556 -0.002 0.000 0.267 100 H C 1.549 176.741 175.328 -0.228 0.000 0.966 100 H CA 0.580 56.449 56.048 -0.299 0.000 1.165 100 H CB 0.548 30.003 29.762 -0.512 0.000 1.433 100 H HN 0.326 nan 8.280 nan 0.000 0.544 101 G N -0.331 108.382 108.800 -0.145 0.000 2.176 101 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.253 101 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.253 101 G C -0.141 174.615 174.900 -0.241 0.000 0.979 101 G CA 0.578 45.451 45.100 -0.378 0.000 0.641 101 G HN 0.624 nan 8.290 nan 0.000 0.530 102 Y N -3.542 116.551 120.300 -0.345 0.000 2.852 102 Y HA 0.631 5.180 4.550 -0.002 0.000 0.350 102 Y C -0.902 174.787 175.900 -0.351 0.000 1.272 102 Y CA -3.119 54.763 58.100 -0.363 0.000 1.086 102 Y CB 0.171 38.443 38.460 -0.313 0.000 1.408 102 Y HN 0.078 nan 8.280 nan 0.000 0.447 103 F N 2.254 122.092 119.950 -0.186 0.000 2.566 103 F HA 0.326 4.852 4.527 -0.002 0.000 0.349 103 F C 1.199 176.865 175.800 -0.223 0.000 1.245 103 F CA -0.128 57.776 58.000 -0.159 0.000 1.169 103 F CB 0.628 39.643 39.000 0.024 0.000 1.470 103 F HN 0.460 nan 8.300 nan 0.000 0.634 104 V N 2.298 121.869 119.914 -0.572 0.000 2.343 104 V HA -0.309 3.809 4.120 -0.002 0.000 0.247 104 V C 1.751 177.779 176.094 -0.110 0.000 1.051 104 V CA 1.699 63.678 62.300 -0.535 0.000 1.036 104 V CB -0.575 30.804 31.823 -0.740 0.000 0.654 104 V HN 0.503 nan 8.190 nan 0.000 0.451 105 F N 1.048 121.048 119.950 0.083 0.000 2.795 105 F HA 0.436 4.962 4.527 -0.002 0.000 0.303 105 F C 1.681 177.578 175.800 0.162 0.000 1.186 105 F CA 0.091 58.137 58.000 0.076 0.000 1.415 105 F CB -1.419 37.589 39.000 0.013 0.000 1.106 105 F HN 0.265 nan 8.300 nan 0.000 0.558 106 G N 1.709 110.767 108.800 0.429 0.000 2.575 106 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.267 106 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.267 106 G C -1.141 173.952 174.900 0.321 0.000 1.264 106 G CA -0.059 45.315 45.100 0.456 0.000 0.935 106 G HN 0.188 nan 8.290 nan 0.000 0.568 107 P HA -0.183 nan 4.420 nan 0.000 0.216 107 P C 1.964 179.251 177.300 -0.021 0.000 1.150 107 P CA 3.592 66.571 63.100 -0.201 0.000 0.843 107 P CB -0.534 30.969 31.700 -0.329 0.000 0.787 108 T N -3.429 111.140 114.554 0.025 0.000 2.904 108 T HA 0.023 4.371 4.350 -0.002 0.000 0.267 108 T C 2.271 177.027 174.700 0.094 0.000 1.059 108 T CA 1.316 63.438 62.100 0.037 0.000 1.137 108 T CB -1.561 67.320 68.868 0.022 0.000 0.879 108 T HN 0.107 nan 8.240 nan 0.000 0.467 109 G N -0.145 108.771 108.800 0.193 0.000 2.471 109 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.219 109 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.219 109 G C 1.839 176.818 174.900 0.131 0.000 1.125 109 G CA 0.736 46.028 45.100 0.319 0.000 0.775 109 G HN 0.625 nan 8.290 nan 0.000 0.548 110 c N 0.172 118.684 118.600 -0.147 0.000 2.485 110 c HA 0.141 4.710 4.570 -0.002 0.000 0.278 110 c C 2.606 176.600 174.090 -0.160 0.000 1.356 110 c CA 0.731 56.759 56.329 -0.501 0.000 1.747 110 c CB -0.852 41.455 42.510 -0.338 0.000 2.001 110 c HN 0.372 nan 8.230 nan 0.000 0.501 111 N N 1.031 119.701 118.700 -0.050 0.000 2.171 111 N HA -0.008 4.731 4.740 -0.002 0.000 0.184 111 N C 1.720 177.166 175.510 -0.108 0.000 1.021 111 N CA 1.282 54.295 53.050 -0.061 0.000 0.854 111 N CB -0.488 37.998 38.487 -0.001 0.000 0.994 111 N HN 0.513 nan 8.380 nan 0.000 0.426 112 L N 1.067 122.318 121.223 0.048 0.000 2.093 112 L HA -0.079 4.259 4.340 -0.002 0.000 0.208 112 L C 2.470 179.521 176.870 0.302 0.000 1.085 112 L CA 0.951 55.934 54.840 0.237 0.000 0.755 112 L CB -0.233 42.017 42.059 0.317 0.000 0.904 112 L HN 0.106 nan 8.230 nan 0.000 0.435 113 E N 0.408 120.726 120.200 0.198 0.000 2.072 113 E HA -0.144 4.205 4.350 -0.002 0.000 0.190 113 E C 2.060 178.709 176.600 0.081 0.000 0.982 113 E CA 1.434 57.970 56.400 0.226 0.000 0.803 113 E CB -0.036 29.867 29.700 0.339 0.000 0.755 113 E HN 0.421 nan 8.360 nan 0.000 0.453 114 G N -0.182 108.528 108.800 -0.150 0.000 2.408 114 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.215 114 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.215 114 G C 1.575 176.050 174.900 -0.709 0.000 1.156 114 G CA 0.310 45.171 45.100 -0.398 0.000 0.793 114 G HN 0.313 nan 8.290 nan 0.000 0.535 115 F N 0.813 120.171 119.950 -0.988 0.000 2.051 115 F HA 0.022 4.548 4.527 -0.002 0.000 0.296 115 F C 2.104 177.642 175.800 -0.437 0.000 1.122 115 F CA 1.313 58.865 58.000 -0.747 0.000 1.201 115 F CB -0.052 38.522 39.000 -0.710 0.000 0.978 115 F HN 0.097 nan 8.300 nan 0.000 0.472 116 F N 0.324 120.139 119.950 -0.225 0.000 2.641 116 F HA 0.042 4.567 4.527 -0.002 0.000 0.298 116 F C 2.165 177.872 175.800 -0.155 0.000 1.146 116 F CA 0.696 58.552 58.000 -0.239 0.000 1.464 116 F CB -1.039 37.952 39.000 -0.014 0.000 1.101 116 F HN 0.088 nan 8.300 nan 0.000 0.585 117 A N -1.066 121.777 122.820 0.038 0.000 2.044 117 A HA 0.021 4.339 4.320 -0.002 0.000 0.213 117 A C 2.165 179.767 177.584 0.031 0.000 1.169 117 A CA 1.252 53.368 52.037 0.132 0.000 0.724 117 A CB -0.720 18.376 19.000 0.160 0.000 0.840 117 A HN 0.253 nan 8.150 nan 0.000 0.463 118 T N 0.215 114.692 114.554 -0.128 0.000 2.852 118 T HA -0.045 4.304 4.350 -0.002 0.000 0.256 118 T C 1.869 176.388 174.700 -0.302 0.000 1.038 118 T CA 1.292 63.277 62.100 -0.192 0.000 1.141 118 T CB -0.376 68.448 68.868 -0.072 0.000 0.869 118 T HN 0.271 nan 8.240 nan 0.000 0.439 119 L N 1.707 122.640 121.223 -0.484 0.000 2.013 119 L HA -0.014 4.324 4.340 -0.002 0.000 0.212 119 L C 2.518 179.178 176.870 -0.349 0.000 1.073 119 L CA 2.229 56.734 54.840 -0.558 0.000 0.753 119 L CB -1.094 40.440 42.059 -0.875 0.000 0.890 119 L HN 0.317 nan 8.230 nan 0.000 0.432 120 G N -1.562 107.115 108.800 -0.205 0.000 2.422 120 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.218 120 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.218 120 G C 1.468 176.346 174.900 -0.037 0.000 1.140 120 G CA 0.523 45.570 45.100 -0.089 0.000 0.775 120 G HN 0.618 nan 8.290 nan 0.000 0.545 121 G N 0.347 109.096 108.800 -0.085 0.000 2.403 121 G HA2 -0.049 3.910 3.960 -0.002 0.000 0.216 121 G HA3 -0.049 3.910 3.960 -0.002 0.000 0.216 121 G C 1.636 176.391 174.900 -0.242 0.000 1.154 121 G CA 0.757 45.702 45.100 -0.259 0.000 0.784 121 G HN 0.368 nan 8.290 nan 0.000 0.538 122 E N 0.419 120.496 120.200 -0.205 0.000 2.170 122 E HA 0.021 4.370 4.350 -0.002 0.000 0.191 122 E C 2.590 179.225 176.600 0.058 0.000 0.981 122 E CA 0.038 56.413 56.400 -0.042 0.000 0.830 122 E CB -0.045 29.669 29.700 0.024 0.000 0.775 122 E HN 0.302 nan 8.360 nan 0.000 0.470 123 I N 1.350 121.862 120.570 -0.096 0.000 2.361 123 I HA -0.207 3.961 4.170 -0.002 0.000 0.251 123 I C 2.316 178.431 176.117 -0.003 0.000 1.133 123 I CA 0.880 62.100 61.300 -0.133 0.000 1.413 123 I CB -1.294 36.549 38.000 -0.261 0.000 1.073 123 I HN -0.069 nan 8.210 nan 0.000 0.424 124 A N 1.009 123.839 122.820 0.017 0.000 1.832 124 A HA -0.153 4.165 4.320 -0.002 0.000 0.214 124 A C 2.408 179.991 177.584 -0.003 0.000 1.200 124 A CA 1.049 53.130 52.037 0.074 0.000 0.610 124 A CB -1.029 18.109 19.000 0.229 0.000 0.842 124 A HN 0.341 nan 8.150 nan 0.000 0.444 125 L N -1.460 119.718 121.223 -0.074 0.000 1.997 125 L HA -0.267 4.072 4.340 -0.002 0.000 0.216 125 L C 2.561 179.162 176.870 -0.448 0.000 1.074 125 L CA 2.425 56.965 54.840 -0.500 0.000 0.763 125 L CB -0.593 41.141 42.059 -0.541 0.000 0.890 125 L HN 0.707 nan 8.230 nan 0.000 0.434 126 W N -0.328 120.902 121.300 -0.117 0.000 2.363 126 W HA -0.153 4.506 4.660 -0.002 0.000 0.296 126 W C 2.810 179.357 176.519 0.046 0.000 1.212 126 W CA 1.013 58.341 57.345 -0.028 0.000 1.260 126 W CB -0.477 28.925 29.460 -0.097 0.000 1.131 126 W HN 0.100 nan 8.180 nan 0.000 0.530 127 S N 0.571 116.381 115.700 0.182 0.000 2.419 127 S HA -0.132 4.337 4.470 -0.002 0.000 0.233 127 S C 1.758 176.371 174.600 0.021 0.000 1.016 127 S CA 0.921 59.191 58.200 0.116 0.000 0.974 127 S CB -0.446 62.789 63.200 0.060 0.000 0.786 127 S HN 0.210 nan 8.310 nan 0.000 0.492 128 L N 0.827 122.009 121.223 -0.069 0.000 2.275 128 L HA -0.039 4.300 4.340 -0.002 0.000 0.215 128 L C 2.000 178.803 176.870 -0.112 0.000 1.119 128 L CA 0.660 55.415 54.840 -0.142 0.000 0.790 128 L CB -0.403 41.479 42.059 -0.295 0.000 0.919 128 L HN 0.245 nan 8.230 nan 0.000 0.443 129 V N -1.423 118.465 119.914 -0.044 0.000 2.446 129 V HA -0.138 3.981 4.120 -0.002 0.000 0.244 129 V C 2.326 178.439 176.094 0.031 0.000 1.039 129 V CA 0.853 63.159 62.300 0.011 0.000 1.045 129 V CB 0.193 32.095 31.823 0.131 0.000 0.681 129 V HN 0.142 nan 8.190 nan 0.000 0.459 130 V N 0.038 119.995 119.914 0.073 0.000 2.490 130 V HA -0.213 3.905 4.120 -0.002 0.000 0.250 130 V C 2.236 178.289 176.094 -0.070 0.000 1.061 130 V CA 1.796 64.084 62.300 -0.021 0.000 1.064 130 V CB -0.462 31.380 31.823 0.032 0.000 0.670 130 V HN 0.429 nan 8.190 nan 0.000 0.461 131 L N -0.215 120.977 121.223 -0.050 0.000 2.095 131 L HA 0.007 4.346 4.340 -0.002 0.000 0.204 131 L C 2.711 179.556 176.870 -0.042 0.000 1.080 131 L CA 1.219 56.018 54.840 -0.069 0.000 0.759 131 L CB -0.723 41.295 42.059 -0.068 0.000 0.914 131 L HN 0.313 nan 8.230 nan 0.000 0.439 132 A N 0.291 123.087 122.820 -0.039 0.000 1.978 132 A HA -0.192 4.126 4.320 -0.002 0.000 0.220 132 A C 2.198 179.802 177.584 0.034 0.000 1.170 132 A CA 1.549 53.576 52.037 -0.018 0.000 0.636 132 A CB -0.609 18.357 19.000 -0.055 0.000 0.810 132 A HN 0.360 nan 8.150 nan 0.000 0.448 133 I N -1.114 119.470 120.570 0.024 0.000 2.162 133 I HA -0.185 3.984 4.170 -0.002 0.000 0.238 133 I C 2.618 178.821 176.117 0.143 0.000 1.076 133 I CA 1.359 62.708 61.300 0.081 0.000 1.353 133 I CB -0.407 37.613 38.000 0.032 0.000 1.063 133 I HN 0.410 nan 8.210 nan 0.000 0.408 134 E N 1.314 121.517 120.200 0.006 0.000 2.114 134 E HA -0.286 4.063 4.350 -0.002 0.000 0.199 134 E C 2.316 178.991 176.600 0.125 0.000 1.008 134 E CA 1.614 57.977 56.400 -0.062 0.000 0.810 134 E CB 0.044 29.573 29.700 -0.285 0.000 0.739 134 E HN 0.244 nan 8.360 nan 0.000 0.456 135 R N -0.094 120.457 120.500 0.085 0.000 2.082 135 R HA -0.168 4.170 4.340 -0.002 0.000 0.234 135 R C 2.261 178.642 176.300 0.135 0.000 1.136 135 R CA 1.457 57.614 56.100 0.096 0.000 0.935 135 R CB -1.716 28.631 30.300 0.077 0.000 0.842 135 R HN 0.357 nan 8.270 nan 0.000 0.430 136 Y N 1.515 121.847 120.300 0.054 0.000 2.014 136 Y HA -0.273 4.275 4.550 -0.002 0.000 0.272 136 Y C 2.321 178.272 175.900 0.085 0.000 1.164 136 Y CA 1.856 59.985 58.100 0.048 0.000 1.114 136 Y CB -0.671 37.802 38.460 0.022 0.000 0.961 136 Y HN -0.179 nan 8.280 nan 0.000 0.489 137 V N -0.703 119.321 119.914 0.183 0.000 2.764 137 V HA -0.319 3.799 4.120 -0.002 0.000 0.261 137 V C 1.846 177.954 176.094 0.023 0.000 1.108 137 V CA 1.640 64.011 62.300 0.118 0.000 1.129 137 V CB -0.842 31.160 31.823 0.297 0.000 0.701 137 V HN 0.427 nan 8.190 nan 0.000 0.495 138 V N -2.002 117.939 119.914 0.046 0.000 2.908 138 V HA 0.049 4.167 4.120 -0.002 0.000 0.240 138 V C 1.995 178.058 176.094 -0.051 0.000 1.117 138 V CA 0.962 63.268 62.300 0.010 0.000 1.133 138 V CB 0.723 32.590 31.823 0.075 0.000 0.857 138 V HN 0.317 nan 8.190 nan 0.000 0.478 139 V N -1.019 118.855 119.914 -0.066 0.000 2.283 139 V HA -0.090 4.029 4.120 -0.002 0.000 0.239 139 V C 1.895 177.911 176.094 -0.129 0.000 1.035 139 V CA 1.532 63.782 62.300 -0.084 0.000 1.018 139 V CB -0.311 31.485 31.823 -0.045 0.000 0.658 139 V HN 0.589 nan 8.190 nan 0.000 0.459 140 C N 2.453 121.624 119.300 -0.215 0.000 2.463 140 C HA 0.241 4.699 4.460 -0.002 0.000 0.430 140 C C 1.128 176.014 174.990 -0.173 0.000 1.288 140 C CA -0.659 58.270 59.018 -0.150 0.000 1.619 140 C CB -2.994 24.662 27.740 -0.140 0.000 1.864 140 C HN 0.614 nan 8.230 nan 0.000 0.595 141 K N 0.335 120.669 120.400 -0.109 0.000 3.689 141 K HA -0.186 4.133 4.320 -0.002 0.000 0.276 141 K C -2.457 174.069 176.600 -0.123 0.000 0.932 141 K CA 0.201 56.452 56.287 -0.060 0.000 0.758 141 K CB -1.179 31.370 32.500 0.083 0.000 1.500 141 K HN 0.504 nan 8.250 nan 0.000 0.448 142 P HA 0.392 nan 4.420 nan 0.000 0.289 142 P C 0.734 178.004 177.300 -0.051 0.000 1.300 142 P CA -0.870 62.147 63.100 -0.139 0.000 0.828 142 P CB 0.658 32.226 31.700 -0.221 0.000 1.235 143 M N -0.634 118.954 119.600 -0.020 0.000 7.319 143 M HA -0.297 4.182 4.480 -0.002 0.000 0.305 143 M C 0.872 177.161 176.300 -0.017 0.000 0.480 143 M CA 2.620 57.906 55.300 -0.024 0.000 1.311 143 M CB -2.492 30.107 32.600 -0.001 0.000 0.421 143 M HN 0.653 nan 8.290 nan 0.000 0.680 144 S N -1.414 114.283 115.700 -0.004 0.000 2.348 144 S HA 0.261 4.730 4.470 -0.002 0.000 0.276 144 S C 0.376 174.979 174.600 0.006 0.000 1.027 144 S CA 0.417 58.615 58.200 -0.004 0.000 1.386 144 S CB 0.054 63.248 63.200 -0.010 0.000 1.122 144 S HN 0.916 nan 8.310 nan 0.000 0.573 145 N N -0.897 117.819 118.700 0.027 0.000 1.863 145 N HA 0.193 4.932 4.740 -0.002 0.000 0.241 145 N C -0.201 175.334 175.510 0.042 0.000 1.395 145 N CA -0.512 52.553 53.050 0.025 0.000 0.765 145 N CB -0.239 38.263 38.487 0.025 0.000 1.120 145 N HN 0.120 nan 8.380 nan 0.000 0.510 146 F N 3.340 123.211 119.950 -0.130 0.000 2.646 146 F HA 0.217 4.742 4.527 -0.002 0.000 0.363 146 F C 0.668 176.326 175.800 -0.236 0.000 1.143 146 F CA 0.388 58.270 58.000 -0.198 0.000 1.356 146 F CB 0.518 39.351 39.000 -0.279 0.000 1.055 146 F HN 0.168 nan 8.300 nan 0.000 0.606 147 R N 4.678 124.443 120.500 -1.225 0.000 2.566 147 R HA 0.363 4.702 4.340 -0.002 0.000 0.271 147 R C -1.675 173.858 176.300 -1.278 0.000 1.071 147 R CA -0.748 54.785 56.100 -0.946 0.000 0.915 147 R CB 0.837 30.902 30.300 -0.392 0.000 1.228 147 R HN 0.536 nan 8.270 nan 0.000 0.449 148 F N 1.551 121.106 119.950 -0.658 0.000 2.471 148 F HA 0.401 4.927 4.527 -0.002 0.000 0.353 148 F C 1.404 177.227 175.800 0.039 0.000 1.113 148 F CA 0.940 58.774 58.000 -0.277 0.000 1.262 148 F CB 1.298 40.242 39.000 -0.093 0.000 1.146 148 F HN 0.614 nan 8.300 nan 0.000 0.578 149 G N 1.662 110.821 108.800 0.599 0.000 2.667 149 G HA2 0.261 4.219 3.960 -0.002 0.000 0.310 149 G HA3 0.261 4.219 3.960 -0.002 0.000 0.310 149 G C 0.225 175.147 174.900 0.036 0.000 1.259 149 G CA -0.500 44.691 45.100 0.151 0.000 1.019 149 G HN 0.668 nan 8.290 nan 0.000 0.496 150 E N -0.490 119.688 120.200 -0.036 0.000 2.153 150 E HA -0.210 4.138 4.350 -0.002 0.000 0.194 150 E C 2.271 178.692 176.600 -0.298 0.000 0.988 150 E CA 1.536 57.855 56.400 -0.135 0.000 0.811 150 E CB -0.073 29.645 29.700 0.030 0.000 0.746 150 E HN 0.696 nan 8.360 nan 0.000 0.466 151 N N 0.048 118.590 118.700 -0.264 0.000 2.061 151 N HA -0.250 4.489 4.740 -0.002 0.000 0.193 151 N C 1.617 176.988 175.510 -0.232 0.000 1.030 151 N CA 1.687 54.572 53.050 -0.276 0.000 0.856 151 N CB -0.634 37.666 38.487 -0.312 0.000 1.023 151 N HN 0.291 nan 8.380 nan 0.000 0.424 152 H N 0.275 119.362 119.070 0.028 0.000 2.387 152 H HA 0.083 4.638 4.556 -0.002 0.000 0.299 152 H C 2.342 177.623 175.328 -0.079 0.000 1.090 152 H CA 1.172 57.271 56.048 0.085 0.000 1.332 152 H CB -0.094 29.891 29.762 0.373 0.000 1.386 152 H HN 0.493 nan 8.280 nan 0.000 0.516 153 A N 1.008 123.749 122.820 -0.133 0.000 1.930 153 A HA -0.105 4.214 4.320 -0.002 0.000 0.217 153 A C 2.254 179.638 177.584 -0.333 0.000 1.175 153 A CA 1.324 53.164 52.037 -0.329 0.000 0.627 153 A CB -0.535 18.074 19.000 -0.652 0.000 0.815 153 A HN 0.371 nan 8.150 nan 0.000 0.443 154 I N -1.596 118.758 120.570 -0.361 0.000 2.546 154 I HA -0.186 3.983 4.170 -0.002 0.000 0.255 154 I C 2.365 178.472 176.117 -0.016 0.000 1.163 154 I CA 0.905 62.105 61.300 -0.166 0.000 1.457 154 I CB -0.284 37.638 38.000 -0.131 0.000 1.092 154 I HN 0.211 nan 8.210 nan 0.000 0.434 155 M N 0.904 120.501 119.600 -0.005 0.000 2.200 155 M HA -0.009 4.470 4.480 -0.002 0.000 0.265 155 M C 2.226 178.592 176.300 0.110 0.000 1.066 155 M CA 1.389 56.726 55.300 0.062 0.000 1.127 155 M CB -1.183 31.456 32.600 0.065 0.000 1.379 155 M HN 0.223 nan 8.290 nan 0.000 0.420 156 G N -1.150 107.687 108.800 0.063 0.000 2.402 156 G HA2 -0.105 3.854 3.960 -0.002 0.000 0.216 156 G HA3 -0.105 3.854 3.960 -0.002 0.000 0.216 156 G C 1.550 176.602 174.900 0.255 0.000 1.162 156 G CA 0.930 46.090 45.100 0.100 0.000 0.777 156 G HN 0.349 nan 8.290 nan 0.000 0.539 157 V N 1.526 121.555 119.914 0.192 0.000 2.343 157 V HA -0.114 4.005 4.120 -0.002 0.000 0.247 157 V C 3.315 179.610 176.094 0.335 0.000 1.051 157 V CA 2.014 64.477 62.300 0.272 0.000 1.036 157 V CB -0.771 31.194 31.823 0.237 0.000 0.654 157 V HN 0.463 nan 8.190 nan 0.000 0.451 158 A N -0.383 122.577 122.820 0.234 0.000 1.930 158 A HA -0.220 4.099 4.320 -0.002 0.000 0.217 158 A C 2.109 179.845 177.584 0.253 0.000 1.175 158 A CA 1.952 54.112 52.037 0.205 0.000 0.627 158 A CB -0.678 18.395 19.000 0.123 0.000 0.815 158 A HN 0.576 nan 8.150 nan 0.000 0.443 159 F N 2.063 122.065 119.950 0.087 0.000 2.075 159 F HA -0.215 4.310 4.527 -0.002 0.000 0.297 159 F C 2.691 178.486 175.800 -0.009 0.000 1.113 159 F CA 2.680 60.692 58.000 0.021 0.000 1.218 159 F CB -0.833 38.174 39.000 0.012 0.000 0.984 159 F HN 0.317 nan 8.300 nan 0.000 0.472 160 T N -2.415 112.223 114.554 0.140 0.000 2.737 160 T HA -0.311 4.038 4.350 -0.002 0.000 0.269 160 T C 1.753 176.368 174.700 -0.142 0.000 1.040 160 T CA 1.672 63.753 62.100 -0.032 0.000 1.142 160 T CB -1.356 67.640 68.868 0.213 0.000 0.861 160 T HN 0.562 nan 8.240 nan 0.000 0.456 161 W N 0.967 122.221 121.300 -0.076 0.000 2.418 161 W HA 0.134 4.793 4.660 -0.002 0.000 0.292 161 W C 2.603 179.050 176.519 -0.119 0.000 1.213 161 W CA 0.442 57.756 57.345 -0.052 0.000 1.283 161 W CB -0.340 29.132 29.460 0.020 0.000 1.119 161 W HN 0.092 nan 8.180 nan 0.000 0.542 162 V N -0.070 119.861 119.914 0.028 0.000 2.453 162 V HA -0.289 3.830 4.120 -0.002 0.000 0.247 162 V C 2.133 178.067 176.094 -0.266 0.000 1.048 162 V CA 1.267 63.525 62.300 -0.070 0.000 1.049 162 V CB -0.675 31.101 31.823 -0.078 0.000 0.672 162 V HN 0.086 nan 8.190 nan 0.000 0.457 163 M N -0.163 119.053 119.600 -0.639 0.000 2.394 163 M HA 0.040 4.519 4.480 -0.002 0.000 0.264 163 M C 2.179 178.152 176.300 -0.544 0.000 1.073 163 M CA 1.655 56.335 55.300 -1.035 0.000 1.111 163 M CB -1.116 29.998 32.600 -2.477 0.000 1.401 163 M HN 0.423 nan 8.290 nan 0.000 0.448 164 A N -0.322 122.298 122.820 -0.334 0.000 1.943 164 A HA 0.072 4.391 4.320 -0.002 0.000 0.213 164 A C 2.192 179.700 177.584 -0.127 0.000 1.181 164 A CA 0.516 52.469 52.037 -0.139 0.000 0.653 164 A CB -0.477 18.363 19.000 -0.266 0.000 0.833 164 A HN 0.402 nan 8.150 nan 0.000 0.451 165 L N -0.533 120.645 121.223 -0.076 0.000 2.156 165 L HA -0.099 4.240 4.340 -0.002 0.000 0.208 165 L C 2.950 179.877 176.870 0.095 0.000 1.095 165 L CA 0.842 55.720 54.840 0.063 0.000 0.770 165 L CB -0.329 41.823 42.059 0.154 0.000 0.914 165 L HN 0.415 nan 8.230 nan 0.000 0.439 166 A N -1.305 121.551 122.820 0.059 0.000 2.019 166 A HA -0.262 4.057 4.320 -0.002 0.000 0.219 166 A C 2.407 180.070 177.584 0.131 0.000 1.164 166 A CA 1.840 53.969 52.037 0.153 0.000 0.644 166 A CB -0.963 18.136 19.000 0.166 0.000 0.805 166 A HN 0.583 nan 8.150 nan 0.000 0.449 167 C N -1.865 117.341 119.300 -0.155 0.000 2.541 167 C HA 0.473 4.932 4.460 -0.002 0.000 0.284 167 C C 3.041 178.038 174.990 0.011 0.000 1.341 167 C CA 0.932 59.670 59.018 -0.467 0.000 1.732 167 C CB -0.769 26.423 27.740 -0.914 0.000 2.126 167 C HN 0.639 nan 8.230 nan 0.000 0.505 168 A N 0.068 122.917 122.820 0.048 0.000 2.021 168 A HA 0.373 4.692 4.320 -0.002 0.000 0.216 168 A C 2.298 180.167 177.584 0.476 0.000 1.163 168 A CA 1.507 53.671 52.037 0.211 0.000 0.676 168 A CB -0.756 18.165 19.000 -0.131 0.000 0.818 168 A HN 0.715 nan 8.150 nan 0.000 0.453 169 A N 0.582 123.636 122.820 0.390 0.000 1.897 169 A HA 0.082 4.401 4.320 -0.002 0.000 0.215 169 A C 0.163 177.864 177.584 0.196 0.000 1.181 169 A CA 1.443 53.651 52.037 0.285 0.000 0.620 169 A CB -1.490 17.632 19.000 0.203 0.000 0.821 169 A HN 0.400 nan 8.150 nan 0.000 0.443 170 P HA -0.160 nan 4.420 nan 0.000 0.216 170 P C -1.453 175.901 177.300 0.090 0.000 1.157 170 P CA 1.963 65.246 63.100 0.305 0.000 0.880 170 P CB -0.875 31.216 31.700 0.653 0.000 0.791 171 P HA -0.077 nan 4.420 nan 0.000 0.228 171 P C 0.969 178.175 177.300 -0.157 0.000 1.151 171 P CA 1.130 63.989 63.100 -0.401 0.000 0.770 171 P CB -0.439 30.681 31.700 -0.968 0.000 0.786 172 L N -2.623 118.586 121.223 -0.023 0.000 2.513 172 L HA 0.057 4.396 4.340 -0.002 0.000 0.222 172 L C 1.739 178.598 176.870 -0.018 0.000 1.096 172 L CA 0.412 55.243 54.840 -0.014 0.000 0.857 172 L CB -0.048 41.961 42.059 -0.084 0.000 1.026 172 L HN -0.189 nan 8.230 nan 0.000 0.469 173 V N -0.824 119.098 119.914 0.013 0.000 3.644 173 V HA 0.333 4.451 4.120 -0.002 0.000 0.267 173 V C 1.470 177.587 176.094 0.038 0.000 1.277 173 V CA 1.066 63.382 62.300 0.025 0.000 1.096 173 V CB 0.681 32.531 31.823 0.044 0.000 0.828 173 V HN 0.584 nan 8.190 nan 0.000 0.446 174 G N -1.622 107.211 108.800 0.055 0.000 2.485 174 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.181 174 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.181 174 G C -0.276 174.721 174.900 0.160 0.000 0.999 174 G CA -0.326 44.817 45.100 0.071 0.000 0.721 174 G HN 0.250 nan 8.290 nan 0.000 0.486 175 W N 2.698 123.964 121.300 -0.057 0.000 2.342 175 W HA 0.678 5.337 4.660 -0.002 0.000 0.310 175 W C 0.816 177.197 176.519 -0.230 0.000 1.128 175 W CA -0.022 57.305 57.345 -0.030 0.000 1.322 175 W CB 0.463 29.979 29.460 0.095 0.000 1.251 175 W HN 0.880 nan 8.180 nan 0.000 0.439 176 S N 3.134 118.783 115.700 -0.084 0.000 3.381 176 S HA -0.226 4.243 4.470 -0.002 0.000 0.636 176 S C -0.263 174.118 174.600 -0.364 0.000 2.614 176 S CA 1.631 59.598 58.200 -0.388 0.000 2.810 176 S CB -0.524 62.029 63.200 -1.079 0.000 0.331 176 S HN 1.005 nan 8.310 nan 0.000 1.788 177 R N -0.828 119.388 120.500 -0.472 0.000 2.765 177 R HA 0.532 4.871 4.340 -0.002 0.000 0.277 177 R C -2.087 173.958 176.300 -0.425 0.000 1.028 177 R CA -1.023 54.849 56.100 -0.381 0.000 0.860 177 R CB -0.060 30.157 30.300 -0.137 0.000 1.270 177 R HN 0.475 nan 8.270 nan 0.000 0.484 178 Y N 1.252 121.504 120.300 -0.080 0.000 2.350 178 Y HA 0.525 5.073 4.550 -0.002 0.000 0.340 178 Y C 0.368 176.281 175.900 0.022 0.000 1.006 178 Y CA -0.588 57.492 58.100 -0.034 0.000 1.166 178 Y CB 1.060 39.511 38.460 -0.015 0.000 1.168 178 Y HN 0.437 nan 8.280 nan 0.000 0.502 179 I N 6.165 126.855 120.570 0.199 0.000 2.608 179 I HA 0.517 4.685 4.170 -0.002 0.000 0.295 179 I C -2.708 173.548 176.117 0.232 0.000 1.049 179 I CA -2.935 58.494 61.300 0.214 0.000 1.063 179 I CB 2.653 40.753 38.000 0.166 0.000 1.248 179 I HN 0.333 nan 8.210 nan 0.000 0.424 180 P HA 0.175 nan 4.420 nan 0.000 0.271 180 P C -1.640 175.804 177.300 0.239 0.000 1.218 180 P CA 0.026 63.298 63.100 0.287 0.000 0.780 180 P CB 0.453 32.310 31.700 0.262 0.000 0.901 181 E N 1.015 121.410 120.200 0.325 0.000 2.312 181 E HA 0.539 4.888 4.350 -0.002 0.000 0.267 181 E C 0.623 177.389 176.600 0.277 0.000 0.894 181 E CA -0.889 55.711 56.400 0.334 0.000 0.773 181 E CB 1.550 31.553 29.700 0.505 0.000 1.241 181 E HN 0.568 nan 8.360 nan 0.000 0.432 182 G N 1.839 110.807 108.800 0.281 0.000 2.602 182 G HA2 -0.396 3.563 3.960 -0.002 0.000 0.310 182 G HA3 -0.396 3.563 3.960 -0.002 0.000 0.310 182 G C 0.725 175.667 174.900 0.070 0.000 1.183 182 G CA 0.655 45.864 45.100 0.181 0.000 0.979 182 G HN 0.576 nan 8.290 nan 0.000 0.545 183 M N 1.317 120.874 119.600 -0.071 0.000 2.682 183 M HA 0.134 4.612 4.480 -0.002 0.000 0.235 183 M C 1.000 177.304 176.300 0.006 0.000 1.114 183 M CA 1.428 56.639 55.300 -0.148 0.000 1.053 183 M CB 0.000 32.291 32.600 -0.515 0.000 1.599 183 M HN 0.505 nan 8.290 nan 0.000 0.520 184 Q N -2.324 117.505 119.800 0.049 0.000 2.506 184 Q HA -0.200 4.139 4.340 -0.002 0.000 0.268 184 Q C 0.403 176.414 176.000 0.019 0.000 1.002 184 Q CA 0.783 56.637 55.803 0.085 0.000 1.052 184 Q CB -2.966 25.763 28.738 -0.015 0.000 1.383 184 Q HN 0.658 nan 8.270 nan 0.000 0.537 185 C N -0.730 118.593 119.300 0.039 0.000 3.183 185 C HA 0.394 4.853 4.460 -0.002 0.000 0.285 185 C C 1.315 176.447 174.990 0.237 0.000 1.313 185 C CA 0.385 59.325 59.018 -0.131 0.000 1.711 185 C CB 0.475 28.234 27.740 0.031 0.000 2.135 185 C HN 0.529 nan 8.230 nan 0.000 0.651 186 S N -0.682 115.333 115.700 0.525 0.000 2.600 186 S HA 0.745 5.213 4.470 -0.002 0.000 0.300 186 S C -1.098 173.860 174.600 0.597 0.000 1.087 186 S CA -0.285 58.263 58.200 0.580 0.000 0.965 186 S CB 1.227 64.786 63.200 0.599 0.000 1.089 186 S HN 0.379 nan 8.310 nan 0.000 0.496 187 c N 2.126 120.983 118.600 0.428 0.000 2.535 187 c HA 0.932 5.501 4.570 -0.002 0.000 0.319 187 c C 0.739 175.030 174.090 0.335 0.000 1.171 187 c CA -0.116 56.395 56.329 0.303 0.000 1.394 187 c CB 0.653 43.197 42.510 0.057 0.000 1.990 187 c HN 1.127 nan 8.230 nan 0.000 0.466 188 G N 2.262 111.306 108.800 0.408 0.000 2.975 188 G HA2 0.643 4.601 3.960 -0.002 0.000 0.291 188 G HA3 0.643 4.601 3.960 -0.002 0.000 0.291 188 G C -0.992 174.044 174.900 0.227 0.000 1.334 188 G CA -0.487 44.886 45.100 0.455 0.000 0.843 188 G HN 0.524 nan 8.290 nan 0.000 0.548 189 I N 1.339 121.878 120.570 -0.051 0.000 2.634 189 I HA 0.123 4.292 4.170 -0.002 0.000 0.284 189 I C -0.112 175.506 176.117 -0.832 0.000 1.124 189 I CA -0.456 60.560 61.300 -0.473 0.000 1.417 189 I CB 1.193 39.007 38.000 -0.312 0.000 1.396 189 I HN 0.332 nan 8.210 nan 0.000 0.571 190 D N 5.823 125.939 120.400 -0.473 0.000 2.346 190 D HA 0.032 4.671 4.640 -0.002 0.000 0.260 190 D C 0.085 176.271 176.300 -0.190 0.000 1.252 190 D CA 0.271 54.138 54.000 -0.222 0.000 0.895 190 D CB 0.303 41.068 40.800 -0.059 0.000 1.097 190 D HN 0.322 nan 8.370 nan 0.000 0.489 191 Y N 2.312 122.695 120.300 0.139 0.000 2.426 191 Y HA 0.116 4.664 4.550 -0.002 0.000 0.249 191 Y C 1.269 177.163 175.900 -0.009 0.000 1.103 191 Y CA -0.396 57.756 58.100 0.087 0.000 1.256 191 Y CB -0.487 37.913 38.460 -0.101 0.000 1.208 191 Y HN 0.358 nan 8.280 nan 0.000 0.519 192 Y N 1.365 121.762 120.300 0.162 0.000 2.220 192 Y HA -0.018 4.531 4.550 -0.002 0.000 0.291 192 Y C 1.386 177.178 175.900 -0.181 0.000 1.129 192 Y CA 0.875 58.941 58.100 -0.058 0.000 1.161 192 Y CB -0.340 38.037 38.460 -0.138 0.000 0.997 192 Y HN -0.028 nan 8.280 nan 0.000 0.522 193 T N -3.081 111.539 114.554 0.110 0.000 2.885 193 T HA 0.344 4.693 4.350 -0.002 0.000 0.285 193 T C -2.279 172.497 174.700 0.128 0.000 1.019 193 T CA -2.365 59.779 62.100 0.075 0.000 1.010 193 T CB 2.275 71.189 68.868 0.078 0.000 1.022 193 T HN -0.255 nan 8.240 nan 0.000 0.466 194 P HA -0.053 nan 4.420 nan 0.000 0.216 194 P C 0.578 177.996 177.300 0.195 0.000 1.153 194 P CA 0.797 63.975 63.100 0.129 0.000 0.844 194 P CB -0.322 31.427 31.700 0.081 0.000 0.787 195 H N 0.284 119.394 119.070 0.067 0.000 2.166 195 H HA -0.190 4.365 4.556 -0.002 0.000 0.323 195 H C 0.807 176.178 175.328 0.072 0.000 0.936 195 H CA 0.332 56.416 56.048 0.061 0.000 1.073 195 H CB -0.458 29.339 29.762 0.058 0.000 1.592 195 H HN 0.423 nan 8.280 nan 0.000 0.346 196 E N 0.548 120.775 120.200 0.044 0.000 2.339 196 E HA -0.212 4.137 4.350 -0.002 0.000 0.201 196 E C 0.292 176.875 176.600 -0.029 0.000 1.015 196 E CA 1.516 57.932 56.400 0.027 0.000 0.841 196 E CB -0.018 29.695 29.700 0.022 0.000 0.754 196 E HN 0.695 nan 8.360 nan 0.000 0.508 197 E N 0.430 120.527 120.200 -0.171 0.000 2.947 197 E HA 0.106 4.455 4.350 -0.002 0.000 0.229 197 E C -0.306 176.192 176.600 -0.169 0.000 1.158 197 E CA 0.284 56.579 56.400 -0.175 0.000 1.441 197 E CB 0.785 30.377 29.700 -0.180 0.000 1.414 197 E HN 0.440 nan 8.360 nan 0.000 0.432 198 T N -3.662 110.879 114.554 -0.022 0.000 3.664 198 T HA -0.017 4.332 4.350 -0.002 0.000 0.301 198 T C 0.239 175.072 174.700 0.222 0.000 0.877 198 T CA -0.616 61.544 62.100 0.101 0.000 0.864 198 T CB -0.200 68.783 68.868 0.191 0.000 1.209 198 T HN 0.167 nan 8.240 nan 0.000 0.764 199 N N 1.898 120.724 118.700 0.210 0.000 2.708 199 N HA -0.154 4.585 4.740 -0.002 0.000 0.255 199 N C 0.258 175.981 175.510 0.354 0.000 1.046 199 N CA 0.883 54.130 53.050 0.328 0.000 0.715 199 N CB -1.331 37.425 38.487 0.449 0.000 0.895 199 N HN 0.657 nan 8.380 nan 0.000 0.545 200 N N 0.977 119.826 118.700 0.249 0.000 2.148 200 N HA -0.136 4.603 4.740 -0.002 0.000 0.186 200 N C 1.660 177.353 175.510 0.305 0.000 1.031 200 N CA 1.188 54.368 53.050 0.217 0.000 0.848 200 N CB -0.085 38.524 38.487 0.204 0.000 1.005 200 N HN 0.372 nan 8.380 nan 0.000 0.427 201 E N 0.507 120.913 120.200 0.342 0.000 2.273 201 E HA -0.169 4.180 4.350 -0.002 0.000 0.198 201 E C 1.749 178.600 176.600 0.418 0.000 1.002 201 E CA 1.021 57.691 56.400 0.450 0.000 0.828 201 E CB -0.185 29.681 29.700 0.277 0.000 0.747 201 E HN 0.202 nan 8.360 nan 0.000 0.491 202 S N -1.241 114.675 115.700 0.360 0.000 2.325 202 S HA -0.103 4.366 4.470 -0.002 0.000 0.214 202 S C 1.705 176.498 174.600 0.323 0.000 1.031 202 S CA 0.834 59.271 58.200 0.395 0.000 0.972 202 S CB -0.711 62.808 63.200 0.531 0.000 0.908 202 S HN 0.463 nan 8.310 nan 0.000 0.453 203 F N 2.738 122.655 119.950 -0.055 0.000 2.091 203 F HA -0.142 4.383 4.527 -0.002 0.000 0.299 203 F C 2.076 177.741 175.800 -0.225 0.000 1.103 203 F CA 1.977 59.639 58.000 -0.565 0.000 1.228 203 F CB -0.713 37.699 39.000 -0.980 0.000 0.984 203 F HN 0.103 nan 8.300 nan 0.000 0.477 204 V N 0.830 120.805 119.914 0.103 0.000 2.469 204 V HA -0.333 3.786 4.120 -0.002 0.000 0.251 204 V C 2.410 178.465 176.094 -0.065 0.000 1.064 204 V CA 2.103 64.358 62.300 -0.075 0.000 1.066 204 V CB -0.769 30.663 31.823 -0.652 0.000 0.667 204 V HN 0.430 nan 8.190 nan 0.000 0.461 205 I N -0.991 119.577 120.570 -0.003 0.000 2.286 205 I HA -0.216 3.952 4.170 -0.002 0.000 0.245 205 I C 2.441 178.644 176.117 0.143 0.000 1.104 205 I CA 1.879 63.266 61.300 0.145 0.000 1.397 205 I CB -0.432 37.706 38.000 0.231 0.000 1.072 205 I HN 0.412 nan 8.210 nan 0.000 0.417 206 Y N 1.584 121.847 120.300 -0.063 0.000 2.070 206 Y HA -0.355 4.194 4.550 -0.002 0.000 0.280 206 Y C 2.722 178.527 175.900 -0.158 0.000 1.148 206 Y CA 2.016 60.050 58.100 -0.109 0.000 1.125 206 Y CB -0.266 38.050 38.460 -0.240 0.000 0.975 206 Y HN 0.026 nan 8.280 nan 0.000 0.492 207 M N -0.636 118.471 119.600 -0.823 0.000 2.080 207 M HA -0.252 4.227 4.480 -0.002 0.000 0.260 207 M C 1.861 177.961 176.300 -0.333 0.000 1.068 207 M CA 2.139 56.950 55.300 -0.814 0.000 1.109 207 M CB -0.467 31.654 32.600 -0.798 0.000 1.342 207 M HN 0.424 nan 8.290 nan 0.000 0.405 208 F N -0.291 119.560 119.950 -0.165 0.000 2.293 208 F HA -0.151 4.374 4.527 -0.002 0.000 0.300 208 F C 2.102 177.933 175.800 0.051 0.000 1.086 208 F CA 1.075 59.070 58.000 -0.009 0.000 1.375 208 F CB -0.488 38.508 39.000 -0.007 0.000 1.045 208 F HN -0.023 nan 8.300 nan 0.000 0.516 209 V N -1.244 118.768 119.914 0.162 0.000 2.283 209 V HA -0.181 3.938 4.120 -0.002 0.000 0.239 209 V C 2.138 178.253 176.094 0.035 0.000 1.035 209 V CA 1.408 63.771 62.300 0.106 0.000 1.018 209 V CB -0.551 31.341 31.823 0.115 0.000 0.658 209 V HN 0.042 nan 8.190 nan 0.000 0.459 210 V N -0.308 119.592 119.914 -0.022 0.000 2.548 210 V HA -0.128 3.991 4.120 -0.002 0.000 0.249 210 V C 1.500 177.475 176.094 -0.198 0.000 1.055 210 V CA 1.441 63.691 62.300 -0.084 0.000 1.065 210 V CB -0.756 31.006 31.823 -0.102 0.000 0.681 210 V HN 0.643 nan 8.190 nan 0.000 0.462 211 H N -2.418 116.584 119.070 -0.114 0.000 2.490 211 H HA 0.297 4.851 4.556 -0.002 0.000 0.285 211 H C 0.510 175.779 175.328 -0.098 0.000 1.127 211 H CA 0.113 56.108 56.048 -0.089 0.000 0.993 211 H CB 0.812 30.487 29.762 -0.145 0.000 1.653 211 H HN 0.464 nan 8.280 nan 0.000 0.557 212 F N -0.504 119.315 119.950 -0.218 0.000 1.747 212 F HA 0.043 4.569 4.527 -0.002 0.000 0.242 212 F C 1.025 176.758 175.800 -0.112 0.000 1.246 212 F CA -0.092 57.807 58.000 -0.168 0.000 1.300 212 F CB -0.452 38.485 39.000 -0.105 0.000 1.969 212 F HN -0.057 nan 8.300 nan 0.000 0.181 213 I N 1.872 122.317 120.570 -0.208 0.000 2.099 213 I HA -0.293 3.876 4.170 -0.002 0.000 0.239 213 I C 2.194 178.182 176.117 -0.214 0.000 1.066 213 I CA 2.207 63.331 61.300 -0.293 0.000 1.324 213 I CB -0.533 37.408 38.000 -0.098 0.000 1.037 213 I HN 0.250 nan 8.210 nan 0.000 0.401 214 I N 0.755 121.245 120.570 -0.133 0.000 2.069 214 I HA -0.242 3.927 4.170 -0.002 0.000 0.237 214 I C -0.320 175.705 176.117 -0.154 0.000 1.053 214 I CA 1.978 63.218 61.300 -0.099 0.000 1.311 214 I CB -1.890 36.092 38.000 -0.030 0.000 1.030 214 I HN 0.127 nan 8.210 nan 0.000 0.398 215 P HA -0.179 nan 4.420 nan 0.000 0.216 215 P C 1.912 179.043 177.300 -0.283 0.000 1.150 215 P CA 1.521 64.380 63.100 -0.403 0.000 0.843 215 P CB -0.004 31.178 31.700 -0.863 0.000 0.787 216 L N -2.158 118.900 121.223 -0.274 0.000 2.217 216 L HA -0.140 4.199 4.340 -0.002 0.000 0.211 216 L C 2.163 179.084 176.870 0.085 0.000 1.107 216 L CA 0.822 55.586 54.840 -0.127 0.000 0.783 216 L CB -0.574 41.349 42.059 -0.227 0.000 0.919 216 L HN -0.049 nan 8.230 nan 0.000 0.442 217 I N -0.898 119.666 120.570 -0.009 0.000 2.163 217 I HA -0.224 3.945 4.170 -0.002 0.000 0.240 217 I C 2.337 178.531 176.117 0.128 0.000 1.081 217 I CA 1.227 62.557 61.300 0.051 0.000 1.353 217 I CB -0.307 37.677 38.000 -0.027 0.000 1.054 217 I HN -0.113 nan 8.210 nan 0.000 0.407 218 V N 0.770 120.720 119.914 0.059 0.000 2.255 218 V HA -0.300 3.819 4.120 -0.002 0.000 0.247 218 V C 2.382 178.511 176.094 0.058 0.000 1.051 218 V CA 2.129 64.477 62.300 0.079 0.000 1.018 218 V CB -0.537 31.305 31.823 0.032 0.000 0.641 218 V HN 0.332 nan 8.190 nan 0.000 0.445 219 I N -1.282 119.267 120.570 -0.036 0.000 2.335 219 I HA -0.258 3.910 4.170 -0.002 0.000 0.251 219 I C 2.216 178.256 176.117 -0.129 0.000 1.129 219 I CA 1.825 63.044 61.300 -0.135 0.000 1.402 219 I CB -0.358 37.465 38.000 -0.296 0.000 1.069 219 I HN 0.240 nan 8.210 nan 0.000 0.424 220 F N -0.705 119.267 119.950 0.036 0.000 2.416 220 F HA -0.111 4.415 4.527 -0.002 0.000 0.296 220 F C 2.127 178.048 175.800 0.201 0.000 1.099 220 F CA 0.745 58.814 58.000 0.115 0.000 1.427 220 F CB -0.087 38.950 39.000 0.060 0.000 1.079 220 F HN -0.029 nan 8.300 nan 0.000 0.536 221 F N -0.433 119.618 119.950 0.169 0.000 2.293 221 F HA -0.098 4.427 4.527 -0.002 0.000 0.297 221 F C 2.366 178.181 175.800 0.024 0.000 1.089 221 F CA 0.412 58.458 58.000 0.077 0.000 1.377 221 F CB -0.912 38.094 39.000 0.010 0.000 1.051 221 F HN 0.080 nan 8.300 nan 0.000 0.511 222 C N -0.086 119.145 119.300 -0.116 0.000 2.453 222 C HA -0.205 4.253 4.460 -0.002 0.000 0.277 222 C C 2.749 177.693 174.990 -0.077 0.000 1.262 222 C CA 1.215 60.109 59.018 -0.205 0.000 1.718 222 C CB -1.738 25.956 27.740 -0.077 0.000 2.031 222 C HN 0.597 nan 8.230 nan 0.000 0.480 223 Y N 1.914 122.160 120.300 -0.090 0.000 2.333 223 Y HA 0.068 4.616 4.550 -0.002 0.000 0.290 223 Y C 2.238 178.133 175.900 -0.008 0.000 1.144 223 Y CA 1.767 59.837 58.100 -0.049 0.000 1.228 223 Y CB -0.767 37.639 38.460 -0.091 0.000 0.985 223 Y HN 0.330 nan 8.280 nan 0.000 0.542 224 G N -0.566 108.162 108.800 -0.120 0.000 2.448 224 G HA2 -0.147 3.811 3.960 -0.002 0.000 0.218 224 G HA3 -0.147 3.811 3.960 -0.002 0.000 0.218 224 G C 1.397 176.164 174.900 -0.222 0.000 1.135 224 G CA 0.487 45.494 45.100 -0.156 0.000 0.784 224 G HN 0.329 nan 8.290 nan 0.000 0.543 225 Q N 0.076 119.706 119.800 -0.283 0.000 2.123 225 Q HA 0.192 4.530 4.340 -0.002 0.000 0.196 225 Q C 2.176 178.189 176.000 0.021 0.000 0.958 225 Q CA 0.324 56.039 55.803 -0.146 0.000 0.841 225 Q CB -0.313 28.324 28.738 -0.169 0.000 0.915 225 Q HN 0.421 nan 8.270 nan 0.000 0.455 226 L N 1.457 122.665 121.223 -0.025 0.000 2.855 226 L HA 0.014 4.353 4.340 -0.002 0.000 0.257 226 L C 0.870 177.666 176.870 -0.124 0.000 1.206 226 L CA 0.005 54.832 54.840 -0.022 0.000 1.042 226 L CB -0.070 41.993 42.059 0.007 0.000 1.321 226 L HN -0.054 nan 8.230 nan 0.000 0.417 227 V N -1.673 118.176 119.914 -0.109 0.000 3.645 227 V HA -0.081 4.037 4.120 -0.002 0.000 0.275 227 V C 1.626 177.731 176.094 0.018 0.000 1.356 227 V CA 0.072 62.303 62.300 -0.115 0.000 1.051 227 V CB 0.158 31.880 31.823 -0.168 0.000 0.828 227 V HN 0.405 nan 8.190 nan 0.000 0.441 228 F N 2.755 122.656 119.950 -0.080 0.000 2.171 228 F HA -0.133 4.393 4.527 -0.002 0.000 0.300 228 F C 1.906 177.678 175.800 -0.047 0.000 1.090 228 F CA 2.309 60.278 58.000 -0.051 0.000 1.293 228 F CB -0.463 38.512 39.000 -0.041 0.000 1.013 228 F HN 0.328 nan 8.300 nan 0.000 0.486 229 T N -2.013 112.363 114.554 -0.297 0.000 3.556 229 T HA 0.229 4.577 4.350 -0.002 0.000 0.204 229 T C 0.613 175.207 174.700 -0.177 0.000 0.896 229 T CA 0.426 62.300 62.100 -0.377 0.000 1.380 229 T CB -0.862 67.767 68.868 -0.399 0.000 1.584 229 T HN -0.182 nan 8.240 nan 0.000 0.411 230 V N 4.062 123.905 119.914 -0.119 0.000 2.324 230 V HA 0.150 4.269 4.120 -0.002 0.000 0.244 230 V C 1.234 177.299 176.094 -0.048 0.000 1.144 230 V CA -0.161 62.102 62.300 -0.062 0.000 1.158 230 V CB -1.004 30.804 31.823 -0.026 0.000 1.254 230 V HN 0.520 nan 8.190 nan 0.000 0.492 231 K N 3.093 123.467 120.400 -0.043 0.000 1.968 231 K HA -0.135 4.183 4.320 -0.002 0.000 0.222 231 K C 1.244 177.857 176.600 0.023 0.000 1.043 231 K CA 2.048 58.317 56.287 -0.030 0.000 0.991 231 K CB 0.076 32.569 32.500 -0.011 0.000 0.744 231 K HN 0.663 nan 8.250 nan 0.000 0.445 232 E N -1.361 118.870 120.200 0.052 0.000 2.655 232 E HA 0.212 4.560 4.350 -0.002 0.000 0.212 232 E C -0.630 176.010 176.600 0.067 0.000 0.927 232 E CA -0.245 56.213 56.400 0.096 0.000 1.406 232 E CB 1.257 31.017 29.700 0.099 0.000 1.385 232 E HN 0.286 nan 8.360 nan 0.000 0.748 233 A N 1.068 123.912 122.820 0.040 0.000 2.272 233 A HA 0.748 5.067 4.320 -0.002 0.000 0.275 233 A C 0.497 178.096 177.584 0.024 0.000 1.096 233 A CA 0.480 52.534 52.037 0.028 0.000 0.822 233 A CB 0.516 19.525 19.000 0.014 0.000 1.088 233 A HN 0.228 nan 8.150 nan 0.000 0.495 234 A N -0.985 121.847 122.820 0.020 0.000 2.240 234 A HA 0.550 4.869 4.320 -0.002 0.000 0.225 234 A C 0.276 177.870 177.584 0.016 0.000 2.778 234 A CA 0.418 52.465 52.037 0.017 0.000 1.834 234 A CB -1.174 17.841 19.000 0.025 0.000 0.363 234 A HN 2.220 nan 8.150 nan 0.000 0.767 241 A N 0.839 123.669 122.820 0.016 0.000 2.799 241 A HA -0.217 4.102 4.320 -0.002 0.000 0.287 241 A C 1.237 178.822 177.584 0.002 0.000 1.484 241 A CA 1.882 53.925 52.037 0.010 0.000 0.813 241 A CB -2.646 16.361 19.000 0.012 0.000 1.009 241 A HN 1.202 nan 8.150 nan 0.000 0.545 242 T N -1.695 112.859 114.554 0.000 0.000 3.082 242 T HA 0.291 4.640 4.350 -0.002 0.000 0.235 242 T C 1.310 176.007 174.700 -0.005 0.000 0.991 242 T CA 1.665 63.763 62.100 -0.004 0.000 1.220 242 T CB 0.102 68.967 68.868 -0.005 0.000 0.909 242 T HN 0.822 nan 8.240 nan 0.000 0.424 243 T N 0.505 115.057 114.554 -0.005 0.000 2.560 243 T HA 0.186 4.535 4.350 -0.002 0.000 0.208 243 T C 0.725 175.419 174.700 -0.009 0.000 0.757 243 T CA -0.686 61.409 62.100 -0.008 0.000 1.366 243 T CB 0.239 69.101 68.868 -0.009 0.000 1.689 243 T HN -0.093 nan 8.240 nan 0.000 0.447 244 Q N 0.797 120.589 119.800 -0.013 0.000 2.123 244 Q HA 0.113 4.452 4.340 -0.002 0.000 0.199 244 Q C 1.162 177.153 176.000 -0.016 0.000 0.966 244 Q CA 1.154 56.946 55.803 -0.017 0.000 0.845 244 Q CB -0.362 28.363 28.738 -0.022 0.000 0.907 244 Q HN 0.272 nan 8.270 nan 0.000 0.439 245 K N 0.774 121.167 120.400 -0.011 0.000 2.551 245 K HA 0.227 4.545 4.320 -0.002 0.000 0.204 245 K C 1.157 177.758 176.600 0.002 0.000 1.033 245 K CA 0.285 56.568 56.287 -0.007 0.000 1.187 245 K CB -0.094 32.403 32.500 -0.005 0.000 0.900 245 K HN 0.199 nan 8.250 nan 0.000 0.499 246 A N 0.263 123.084 122.820 0.002 0.000 1.975 246 A HA -0.012 4.307 4.320 -0.002 0.000 0.215 246 A C 1.617 179.210 177.584 0.016 0.000 1.170 246 A CA 0.839 52.883 52.037 0.011 0.000 0.656 246 A CB 0.041 19.047 19.000 0.010 0.000 0.821 246 A HN 0.125 nan 8.150 nan 0.000 0.449 247 E N -0.042 120.163 120.200 0.009 0.000 2.170 247 E HA -0.068 4.281 4.350 -0.002 0.000 0.191 247 E C 1.770 178.377 176.600 0.011 0.000 0.981 247 E CA 0.860 57.266 56.400 0.011 0.000 0.830 247 E CB -0.152 29.550 29.700 0.002 0.000 0.775 247 E HN 0.625 nan 8.360 nan 0.000 0.470 248 K N 1.130 121.533 120.400 0.005 0.000 2.211 248 K HA -0.119 4.199 4.320 -0.002 0.000 0.203 248 K C 1.995 178.607 176.600 0.020 0.000 1.050 248 K CA 0.995 57.286 56.287 0.007 0.000 0.945 248 K CB 0.174 32.673 32.500 -0.002 0.000 0.732 248 K HN 0.009 nan 8.250 nan 0.000 0.451 249 E N -0.178 120.035 120.200 0.023 0.000 2.158 249 E HA -0.107 4.242 4.350 -0.002 0.000 0.191 249 E C 1.580 178.204 176.600 0.040 0.000 0.982 249 E CA 0.733 57.152 56.400 0.032 0.000 0.823 249 E CB 0.331 30.051 29.700 0.033 0.000 0.766 249 E HN 0.109 nan 8.360 nan 0.000 0.468 250 V N 0.682 120.618 119.914 0.037 0.000 2.407 250 V HA -0.171 3.947 4.120 -0.002 0.000 0.245 250 V C 2.313 178.424 176.094 0.029 0.000 1.041 250 V CA 1.978 64.300 62.300 0.037 0.000 1.040 250 V CB -0.470 31.373 31.823 0.034 0.000 0.671 250 V HN 0.309 nan 8.190 nan 0.000 0.455 251 T N -0.205 114.367 114.554 0.030 0.000 2.674 251 T HA -0.232 4.117 4.350 -0.002 0.000 0.265 251 T C 2.036 176.762 174.700 0.044 0.000 1.039 251 T CA 1.694 63.816 62.100 0.036 0.000 1.150 251 T CB -0.298 68.593 68.868 0.038 0.000 0.864 251 T HN 0.319 nan 8.240 nan 0.000 0.427 252 R N 0.395 120.922 120.500 0.044 0.000 2.127 252 R HA -0.054 4.285 4.340 -0.002 0.000 0.238 252 R C 2.454 178.776 176.300 0.037 0.000 1.134 252 R CA 1.317 57.446 56.100 0.047 0.000 0.975 252 R CB -0.301 30.025 30.300 0.043 0.000 0.865 252 R HN 0.426 nan 8.270 nan 0.000 0.447 253 M N -0.108 119.513 119.600 0.036 0.000 2.081 253 M HA -0.130 4.349 4.480 -0.002 0.000 0.261 253 M C 1.903 178.212 176.300 0.014 0.000 1.075 253 M CA 1.527 56.848 55.300 0.035 0.000 1.133 253 M CB 0.071 32.698 32.600 0.045 0.000 1.330 253 M HN 0.031 nan 8.290 nan 0.000 0.414 254 V N 1.394 121.309 119.914 0.001 0.000 2.546 254 V HA -0.273 3.846 4.120 -0.002 0.000 0.254 254 V C 2.169 178.240 176.094 -0.038 0.000 1.076 254 V CA 1.113 63.399 62.300 -0.023 0.000 1.087 254 V CB -1.008 30.802 31.823 -0.021 0.000 0.674 254 V HN 0.514 nan 8.190 nan 0.000 0.470 255 I N -0.949 119.606 120.570 -0.026 0.000 3.251 255 I HA 0.005 4.174 4.170 -0.002 0.000 0.277 255 I C 1.973 178.038 176.117 -0.086 0.000 1.268 255 I CA 0.870 62.123 61.300 -0.080 0.000 1.449 255 I CB -0.519 37.472 38.000 -0.014 0.000 1.083 255 I HN 0.253 nan 8.210 nan 0.000 0.464 256 I N 0.011 120.568 120.570 -0.022 0.000 2.731 256 I HA -0.028 4.141 4.170 -0.002 0.000 0.260 256 I C 2.326 178.471 176.117 0.047 0.000 1.138 256 I CA 0.819 62.125 61.300 0.011 0.000 1.461 256 I CB -0.462 37.562 38.000 0.040 0.000 1.128 256 I HN 0.141 nan 8.210 nan 0.000 0.438 257 M N 0.179 119.811 119.600 0.053 0.000 2.358 257 M HA -0.140 4.339 4.480 -0.002 0.000 0.264 257 M C 2.188 178.571 176.300 0.138 0.000 1.064 257 M CA 1.235 56.606 55.300 0.119 0.000 1.093 257 M CB -0.315 32.316 32.600 0.051 0.000 1.401 257 M HN 0.005 nan 8.290 nan 0.000 0.440 258 V N 0.270 120.192 119.914 0.013 0.000 2.407 258 V HA -0.178 3.941 4.120 -0.002 0.000 0.245 258 V C 2.128 178.259 176.094 0.062 0.000 1.041 258 V CA 1.396 63.671 62.300 -0.042 0.000 1.040 258 V CB -0.407 31.261 31.823 -0.258 0.000 0.671 258 V HN 0.421 nan 8.190 nan 0.000 0.455 259 I N 0.755 121.338 120.570 0.022 0.000 2.252 259 I HA -0.192 3.977 4.170 -0.002 0.000 0.245 259 I C 2.668 178.834 176.117 0.082 0.000 1.102 259 I CA 1.429 62.759 61.300 0.049 0.000 1.385 259 I CB -0.566 37.441 38.000 0.012 0.000 1.064 259 I HN 0.271 nan 8.210 nan 0.000 0.414 260 A N 0.737 123.606 122.820 0.082 0.000 1.898 260 A HA -0.245 4.074 4.320 -0.002 0.000 0.216 260 A C 2.260 179.814 177.584 -0.049 0.000 1.181 260 A CA 1.311 53.321 52.037 -0.044 0.000 0.620 260 A CB -1.001 17.992 19.000 -0.012 0.000 0.819 260 A HN 0.444 nan 8.150 nan 0.000 0.442 261 F N 0.828 120.831 119.950 0.087 0.000 2.091 261 F HA -0.222 4.304 4.527 -0.002 0.000 0.299 261 F C 1.944 177.866 175.800 0.205 0.000 1.103 261 F CA 1.944 60.081 58.000 0.228 0.000 1.228 261 F CB -0.234 38.899 39.000 0.221 0.000 0.984 261 F HN 0.168 nan 8.300 nan 0.000 0.477 262 L N 0.236 121.690 121.223 0.384 0.000 1.955 262 L HA -0.286 4.052 4.340 -0.002 0.000 0.213 262 L C 2.496 179.448 176.870 0.136 0.000 1.072 262 L CA 1.894 56.918 54.840 0.308 0.000 0.755 262 L CB -1.021 41.200 42.059 0.270 0.000 0.888 262 L HN 0.167 nan 8.230 nan 0.000 0.432 263 I N -0.794 119.822 120.570 0.077 0.000 2.300 263 I HA -0.405 3.764 4.170 -0.002 0.000 0.252 263 I C 2.753 178.892 176.117 0.036 0.000 1.119 263 I CA 1.245 62.589 61.300 0.073 0.000 1.384 263 I CB -0.456 37.575 38.000 0.053 0.000 1.062 263 I HN 0.502 nan 8.210 nan 0.000 0.426 264 C N -0.313 118.824 119.300 -0.272 0.000 2.505 264 C HA -0.086 4.373 4.460 -0.002 0.000 0.279 264 C C 2.302 176.874 174.990 -0.697 0.000 1.316 264 C CA 0.143 58.724 59.018 -0.727 0.000 1.720 264 C CB -0.913 26.235 27.740 -0.987 0.000 2.050 264 C HN 0.660 nan 8.230 nan 0.000 0.493 265 W N -0.803 120.297 121.300 -0.334 0.000 3.107 265 W HA 0.285 4.944 4.660 -0.002 0.000 0.293 265 W C 1.828 178.337 176.519 -0.017 0.000 1.239 265 W CA -0.476 56.725 57.345 -0.241 0.000 1.653 265 W CB -0.170 28.972 29.460 -0.530 0.000 1.068 265 W HN 0.093 nan 8.180 nan 0.000 0.615 266 L N 1.273 122.639 121.223 0.238 0.000 2.005 266 L HA -0.036 4.302 4.340 -0.002 0.000 0.207 266 L C -0.380 176.591 176.870 0.169 0.000 1.072 266 L CA 1.943 56.931 54.840 0.248 0.000 0.744 266 L CB -2.086 40.110 42.059 0.229 0.000 0.895 266 L HN -0.227 nan 8.230 nan 0.000 0.433 267 P HA -0.259 nan 4.420 nan 0.000 0.215 267 P C 1.493 178.836 177.300 0.070 0.000 1.163 267 P CA 1.562 64.716 63.100 0.091 0.000 0.894 267 P CB -0.174 31.609 31.700 0.137 0.000 0.791 268 Y N 0.392 120.706 120.300 0.023 0.000 2.114 268 Y HA -0.185 4.364 4.550 -0.002 0.000 0.284 268 Y C 2.411 178.320 175.900 0.015 0.000 1.143 268 Y CA 1.877 59.995 58.100 0.029 0.000 1.135 268 Y CB -1.077 37.450 38.460 0.111 0.000 0.980 268 Y HN -0.140 nan 8.280 nan 0.000 0.499 269 A N 0.198 123.092 122.820 0.123 0.000 1.908 269 A HA -0.138 4.180 4.320 -0.002 0.000 0.218 269 A C 2.448 180.020 177.584 -0.019 0.000 1.181 269 A CA 1.886 53.895 52.037 -0.047 0.000 0.627 269 A CB -1.757 17.102 19.000 -0.236 0.000 0.818 269 A HN 0.631 nan 8.150 nan 0.000 0.445 270 G N -0.870 107.934 108.800 0.006 0.000 2.484 270 G HA2 -0.156 3.802 3.960 -0.002 0.000 0.215 270 G HA3 -0.156 3.802 3.960 -0.002 0.000 0.215 270 G C 1.628 176.495 174.900 -0.056 0.000 1.219 270 G CA 1.269 46.380 45.100 0.018 0.000 0.791 270 G HN 0.691 nan 8.290 nan 0.000 0.550 271 V N 1.295 121.087 119.914 -0.203 0.000 2.720 271 V HA 0.056 4.175 4.120 -0.002 0.000 0.256 271 V C 2.950 178.807 176.094 -0.395 0.000 1.082 271 V CA 2.354 64.428 62.300 -0.377 0.000 1.101 271 V CB -0.478 30.927 31.823 -0.696 0.000 0.693 271 V HN 0.437 nan 8.190 nan 0.000 0.479 272 A N -1.097 121.428 122.820 -0.492 0.000 1.970 272 A HA -0.052 4.267 4.320 -0.002 0.000 0.216 272 A C 1.979 179.240 177.584 -0.538 0.000 1.170 272 A CA 1.489 53.063 52.037 -0.771 0.000 0.645 272 A CB -0.657 17.682 19.000 -1.102 0.000 0.816 272 A HN 0.633 nan 8.150 nan 0.000 0.447 273 F N -1.023 118.706 119.950 -0.368 0.000 2.293 273 F HA -0.041 4.485 4.527 -0.002 0.000 0.297 273 F C 1.974 177.647 175.800 -0.212 0.000 1.089 273 F CA 1.066 58.846 58.000 -0.366 0.000 1.377 273 F CB -0.482 38.234 39.000 -0.474 0.000 1.051 273 F HN 0.400 nan 8.300 nan 0.000 0.511 274 Y N 0.837 120.989 120.300 -0.247 0.000 2.081 274 Y HA -0.289 4.259 4.550 -0.002 0.000 0.280 274 Y C 2.135 177.821 175.900 -0.357 0.000 1.163 274 Y CA 2.329 60.231 58.100 -0.329 0.000 1.135 274 Y CB -0.701 37.643 38.460 -0.192 0.000 0.970 274 Y HN 0.109 nan 8.280 nan 0.000 0.498 275 I N -0.840 119.569 120.570 -0.268 0.000 2.099 275 I HA -0.330 3.839 4.170 -0.002 0.000 0.239 275 I C 2.269 178.232 176.117 -0.257 0.000 1.066 275 I CA 1.785 62.899 61.300 -0.310 0.000 1.324 275 I CB -0.741 36.988 38.000 -0.452 0.000 1.037 275 I HN 0.269 nan 8.210 nan 0.000 0.401 276 F N 2.009 121.727 119.950 -0.387 0.000 2.184 276 F HA -0.319 4.207 4.527 -0.002 0.000 0.301 276 F C 2.545 178.151 175.800 -0.324 0.000 1.076 276 F CA 2.181 60.011 58.000 -0.283 0.000 1.295 276 F CB -0.647 38.178 39.000 -0.292 0.000 1.026 276 F HN 0.206 nan 8.300 nan 0.000 0.494 277 T N -2.627 111.604 114.554 -0.538 0.000 2.781 277 T HA -0.087 4.261 4.350 -0.002 0.000 0.252 277 T C 0.818 175.404 174.700 -0.190 0.000 1.039 277 T CA 0.967 62.801 62.100 -0.444 0.000 1.147 277 T CB -0.743 67.919 68.868 -0.344 0.000 0.865 277 T HN 0.221 nan 8.240 nan 0.000 0.423 278 H N 2.959 121.725 119.070 -0.507 0.000 2.799 278 H HA 0.481 5.036 4.556 -0.002 0.000 0.225 278 H C 0.011 175.256 175.328 -0.139 0.000 1.904 278 H CA -0.779 55.052 56.048 -0.363 0.000 1.344 278 H CB -1.116 28.307 29.762 -0.565 0.000 1.744 278 H HN 0.592 nan 8.280 nan 0.000 0.542 279 Q N -0.287 119.495 119.800 -0.031 0.000 2.394 279 Q HA 0.333 4.672 4.340 -0.002 0.000 0.248 279 Q C 1.150 177.190 176.000 0.066 0.000 0.992 279 Q CA 0.330 56.150 55.803 0.028 0.000 0.888 279 Q CB 0.978 29.674 28.738 -0.071 0.000 1.257 279 Q HN 0.755 nan 8.270 nan 0.000 0.462 280 G N 0.964 109.815 108.800 0.086 0.000 2.220 280 G HA2 -0.355 3.604 3.960 -0.002 0.000 0.269 280 G HA3 -0.355 3.604 3.960 -0.002 0.000 0.269 280 G C 0.436 175.388 174.900 0.086 0.000 0.977 280 G CA 0.521 45.689 45.100 0.113 0.000 0.634 280 G HN 0.637 nan 8.290 nan 0.000 0.539 281 S N -0.222 115.551 115.700 0.123 0.000 2.596 281 S HA 0.390 4.859 4.470 -0.002 0.000 0.260 281 S C 0.055 174.592 174.600 -0.105 0.000 1.336 281 S CA 0.449 58.713 58.200 0.107 0.000 0.993 281 S CB 0.945 64.323 63.200 0.296 0.000 0.923 281 S HN 0.307 nan 8.310 nan 0.000 0.567 282 D N 1.841 122.217 120.400 -0.040 0.000 2.411 282 D HA 0.410 5.048 4.640 -0.002 0.000 0.225 282 D C -0.809 175.455 176.300 -0.060 0.000 1.156 282 D CA -0.278 53.640 54.000 -0.137 0.000 0.874 282 D CB -0.508 40.255 40.800 -0.062 0.000 1.034 282 D HN 0.379 nan 8.370 nan 0.000 0.502 283 F N 0.579 120.580 119.950 0.085 0.000 2.611 283 F HA 0.855 5.380 4.527 -0.002 0.000 0.324 283 F C 0.482 176.336 175.800 0.089 0.000 1.061 283 F CA -1.435 56.539 58.000 -0.042 0.000 0.954 283 F CB 0.749 39.688 39.000 -0.100 0.000 1.301 283 F HN 0.133 nan 8.300 nan 0.000 0.482 284 G N -0.292 108.693 108.800 0.309 0.000 2.552 284 G HA2 0.573 4.532 3.960 -0.002 0.000 0.318 284 G HA3 0.573 4.532 3.960 -0.002 0.000 0.318 284 G C -2.564 172.568 174.900 0.388 0.000 1.240 284 G CA -2.029 43.248 45.100 0.293 0.000 1.002 284 G HN 0.423 nan 8.290 nan 0.000 0.493 285 P HA -0.044 nan 4.420 nan 0.000 0.215 285 P C 1.938 179.314 177.300 0.126 0.000 1.157 285 P CA 0.727 63.930 63.100 0.173 0.000 0.863 285 P CB 0.066 31.777 31.700 0.018 0.000 0.787 286 I N -1.701 118.908 120.570 0.065 0.000 2.151 286 I HA -0.275 3.894 4.170 -0.002 0.000 0.243 286 I C 2.175 178.361 176.117 0.116 0.000 1.080 286 I CA 1.414 62.720 61.300 0.011 0.000 1.339 286 I CB -1.530 36.466 38.000 -0.007 0.000 1.039 286 I HN -0.150 nan 8.210 nan 0.000 0.409 287 F N 1.171 121.142 119.950 0.036 0.000 2.064 287 F HA -0.400 4.125 4.527 -0.002 0.000 0.292 287 F C 2.500 178.312 175.800 0.020 0.000 1.107 287 F CA 2.679 60.699 58.000 0.033 0.000 1.243 287 F CB -0.597 38.464 39.000 0.101 0.000 0.949 287 F HN 0.145 nan 8.300 nan 0.000 0.506 288 M N -0.369 119.259 119.600 0.047 0.000 2.476 288 M HA 0.004 4.482 4.480 -0.002 0.000 0.262 288 M C 1.887 178.234 176.300 0.079 0.000 1.111 288 M CA 1.565 56.848 55.300 -0.028 0.000 1.127 288 M CB -0.815 31.858 32.600 0.122 0.000 1.376 288 M HN 0.147 nan 8.290 nan 0.000 0.465 289 T N 1.075 115.644 114.554 0.025 0.000 2.665 289 T HA -0.162 4.187 4.350 -0.002 0.000 0.268 289 T C 1.816 176.481 174.700 -0.059 0.000 1.035 289 T CA 2.099 64.139 62.100 -0.101 0.000 1.151 289 T CB -0.499 68.176 68.868 -0.322 0.000 0.862 289 T HN 0.421 nan 8.240 nan 0.000 0.438 290 I N 1.463 121.995 120.570 -0.064 0.000 2.099 290 I HA -0.133 4.036 4.170 -0.002 0.000 0.239 290 I C -0.608 175.566 176.117 0.094 0.000 1.066 290 I CA 1.458 62.737 61.300 -0.034 0.000 1.324 290 I CB -1.719 36.232 38.000 -0.083 0.000 1.037 290 I HN 0.208 nan 8.210 nan 0.000 0.401 291 P HA -0.127 nan 4.420 nan 0.000 0.216 291 P C 1.566 179.030 177.300 0.273 0.000 1.153 291 P CA 1.814 65.035 63.100 0.201 0.000 0.848 291 P CB -0.043 31.733 31.700 0.127 0.000 0.787 292 A N -0.934 122.114 122.820 0.379 0.000 1.859 292 A HA -0.223 4.095 4.320 -0.002 0.000 0.217 292 A C 2.170 179.873 177.584 0.199 0.000 1.198 292 A CA 1.760 54.007 52.037 0.349 0.000 0.629 292 A CB -1.853 17.459 19.000 0.520 0.000 0.830 292 A HN 0.117 nan 8.150 nan 0.000 0.446 293 F N -1.806 118.167 119.950 0.039 0.000 2.146 293 F HA -0.112 4.414 4.527 -0.002 0.000 0.298 293 F C 2.130 178.007 175.800 0.128 0.000 1.096 293 F CA 1.250 59.297 58.000 0.079 0.000 1.275 293 F CB -0.319 38.720 39.000 0.065 0.000 1.008 293 F HN 0.372 nan 8.300 nan 0.000 0.480 294 F N 1.341 121.336 119.950 0.075 0.000 2.126 294 F HA -0.213 4.313 4.527 -0.002 0.000 0.299 294 F C 2.274 177.982 175.800 -0.152 0.000 1.096 294 F CA 1.119 59.106 58.000 -0.022 0.000 1.255 294 F CB -1.000 37.946 39.000 -0.090 0.000 0.997 294 F HN -0.097 nan 8.300 nan 0.000 0.479 295 A N 0.507 123.008 122.820 -0.531 0.000 2.032 295 A HA -0.241 4.078 4.320 -0.002 0.000 0.221 295 A C 2.181 179.270 177.584 -0.825 0.000 1.165 295 A CA 1.770 53.172 52.037 -1.059 0.000 0.645 295 A CB -0.840 17.422 19.000 -1.229 0.000 0.807 295 A HN 0.535 nan 8.150 nan 0.000 0.453 296 K N -0.172 119.968 120.400 -0.433 0.000 2.515 296 K HA -0.081 4.238 4.320 -0.002 0.000 0.196 296 K C 1.641 178.189 176.600 -0.086 0.000 1.038 296 K CA 1.332 57.467 56.287 -0.253 0.000 0.967 296 K CB -0.363 31.832 32.500 -0.508 0.000 0.780 296 K HN 0.758 nan 8.250 nan 0.000 0.483 297 T N -1.640 112.810 114.554 -0.173 0.000 3.160 297 T HA -0.056 4.293 4.350 -0.002 0.000 0.257 297 T C 1.845 176.610 174.700 0.107 0.000 1.147 297 T CA 0.909 62.986 62.100 -0.038 0.000 1.064 297 T CB -0.177 68.644 68.868 -0.078 0.000 0.949 297 T HN 0.154 nan 8.240 nan 0.000 0.526 298 S N 1.644 117.366 115.700 0.036 0.000 2.419 298 S HA 0.103 4.572 4.470 -0.002 0.000 0.233 298 S C 2.210 176.843 174.600 0.054 0.000 1.016 298 S CA 0.539 58.880 58.200 0.235 0.000 0.974 298 S CB -0.697 62.614 63.200 0.186 0.000 0.786 298 S HN 0.709 nan 8.310 nan 0.000 0.492 299 A N 0.438 123.300 122.820 0.069 0.000 2.235 299 A HA 0.443 4.761 4.320 -0.002 0.000 0.208 299 A C 1.758 179.296 177.584 -0.078 0.000 1.172 299 A CA 0.704 52.695 52.037 -0.078 0.000 0.786 299 A CB -0.255 18.575 19.000 -0.283 0.000 0.804 299 A HN 0.496 nan 8.150 nan 0.000 0.479 300 V N -2.041 117.871 119.914 -0.005 0.000 3.350 300 V HA -0.032 4.087 4.120 -0.002 0.000 0.246 300 V C 1.938 178.053 176.094 0.035 0.000 1.363 300 V CA 0.724 63.032 62.300 0.014 0.000 1.162 300 V CB -1.000 30.861 31.823 0.063 0.000 0.947 300 V HN 0.716 nan 8.190 nan 0.000 0.454 301 Y N 0.805 121.101 120.300 -0.007 0.000 2.314 301 Y HA 0.083 4.632 4.550 -0.002 0.000 0.293 301 Y C 2.056 177.971 175.900 0.025 0.000 1.129 301 Y CA 1.175 59.281 58.100 0.009 0.000 1.201 301 Y CB -1.110 37.347 38.460 -0.005 0.000 0.999 301 Y HN 0.132 nan 8.280 nan 0.000 0.541 302 N N 2.105 120.451 118.700 -0.591 0.000 2.036 302 N HA -0.143 4.596 4.740 -0.002 0.000 0.195 302 N C -0.696 174.756 175.510 -0.098 0.000 1.037 302 N CA 2.326 55.175 53.050 -0.335 0.000 0.855 302 N CB -1.630 36.629 38.487 -0.381 0.000 1.033 302 N HN 0.377 nan 8.380 nan 0.000 0.423 303 P HA -0.020 nan 4.420 nan 0.000 0.222 303 P C 1.729 179.104 177.300 0.125 0.000 1.147 303 P CA 0.724 63.865 63.100 0.068 0.000 0.790 303 P CB 0.053 31.785 31.700 0.053 0.000 0.780 304 V N 0.344 120.314 119.914 0.094 0.000 2.358 304 V HA -0.204 3.914 4.120 -0.002 0.000 0.246 304 V C 2.648 178.822 176.094 0.133 0.000 1.047 304 V CA 1.525 63.894 62.300 0.115 0.000 1.035 304 V CB -0.859 31.038 31.823 0.123 0.000 0.658 304 V HN 0.012 nan 8.190 nan 0.000 0.452 305 I N -1.482 119.173 120.570 0.141 0.000 2.286 305 I HA -0.213 3.956 4.170 -0.002 0.000 0.245 305 I C 2.426 178.651 176.117 0.180 0.000 1.104 305 I CA 1.495 62.881 61.300 0.143 0.000 1.397 305 I CB -0.506 37.576 38.000 0.136 0.000 1.072 305 I HN 0.300 nan 8.210 nan 0.000 0.417 306 Y N 2.177 122.474 120.300 -0.005 0.000 2.053 306 Y HA -0.224 4.325 4.550 -0.002 0.000 0.277 306 Y C 2.178 178.126 175.900 0.079 0.000 1.159 306 Y CA 1.409 59.483 58.100 -0.044 0.000 1.125 306 Y CB -0.611 37.724 38.460 -0.208 0.000 0.969 306 Y HN 0.062 nan 8.280 nan 0.000 0.492 307 I N -0.081 120.611 120.570 0.204 0.000 3.555 307 I HA -0.167 4.002 4.170 -0.002 0.000 0.304 307 I C 1.267 177.445 176.117 0.102 0.000 1.246 307 I CA 0.510 61.908 61.300 0.164 0.000 1.220 307 I CB -0.362 37.742 38.000 0.173 0.000 1.001 307 I HN 0.263 nan 8.210 nan 0.000 0.513 308 M N -0.642 119.025 119.600 0.112 0.000 2.312 308 M HA 0.253 4.731 4.480 -0.002 0.000 0.260 308 M C 1.549 177.896 176.300 0.079 0.000 1.253 308 M CA 1.179 56.530 55.300 0.084 0.000 1.114 308 M CB 0.402 33.055 32.600 0.088 0.000 1.660 308 M HN 0.056 nan 8.290 nan 0.000 0.581 309 M N -1.227 118.435 119.600 0.103 0.000 2.308 309 M HA 0.264 4.743 4.480 -0.002 0.000 0.269 309 M C 0.187 176.548 176.300 0.101 0.000 1.040 309 M CA 0.138 55.493 55.300 0.092 0.000 1.024 309 M CB 0.468 33.124 32.600 0.094 0.000 1.465 309 M HN 0.053 nan 8.290 nan 0.000 0.517 310 N N 1.981 120.756 118.700 0.124 0.000 2.699 310 N HA 0.121 4.860 4.740 -0.002 0.000 0.232 310 N C 0.426 175.975 175.510 0.065 0.000 1.027 310 N CA 0.034 53.158 53.050 0.124 0.000 0.920 310 N CB 0.972 39.584 38.487 0.208 0.000 1.148 310 N HN 0.181 nan 8.380 nan 0.000 0.509 311 K N 1.730 122.154 120.400 0.041 0.000 2.160 311 K HA -0.223 4.095 4.320 -0.002 0.000 0.206 311 K C 1.677 178.265 176.600 -0.020 0.000 1.047 311 K CA 1.477 57.767 56.287 0.005 0.000 0.930 311 K CB 0.272 32.774 32.500 0.003 0.000 0.720 311 K HN 0.586 nan 8.250 nan 0.000 0.450 312 Q N -0.567 119.234 119.800 0.001 0.000 2.020 312 Q HA -0.156 4.182 4.340 -0.002 0.000 0.198 312 Q C 1.936 177.896 176.000 -0.067 0.000 0.974 312 Q CA 1.467 57.254 55.803 -0.026 0.000 0.829 312 Q CB -0.158 28.588 28.738 0.013 0.000 0.894 312 Q HN 0.347 nan 8.270 nan 0.000 0.433 313 F N 1.085 120.916 119.950 -0.198 0.000 2.171 313 F HA -0.187 4.338 4.527 -0.002 0.000 0.300 313 F C 2.496 178.125 175.800 -0.285 0.000 1.090 313 F CA 1.609 59.411 58.000 -0.331 0.000 1.293 313 F CB -0.018 38.535 39.000 -0.745 0.000 1.013 313 F HN 0.000 nan 8.300 nan 0.000 0.486 314 R N 0.581 120.957 120.500 -0.207 0.000 2.088 314 R HA -0.232 4.107 4.340 -0.002 0.000 0.232 314 R C 1.935 178.077 176.300 -0.264 0.000 1.136 314 R CA 2.452 58.422 56.100 -0.216 0.000 0.926 314 R CB -0.723 29.531 30.300 -0.078 0.000 0.837 314 R HN 0.332 nan 8.270 nan 0.000 0.429 315 N N -0.620 117.961 118.700 -0.199 0.000 2.272 315 N HA -0.189 4.549 4.740 -0.002 0.000 0.185 315 N C 1.696 177.051 175.510 -0.259 0.000 1.014 315 N CA 1.357 54.296 53.050 -0.184 0.000 0.870 315 N CB -0.148 38.254 38.487 -0.141 0.000 0.975 315 N HN 0.275 nan 8.380 nan 0.000 0.433 316 C N 0.485 119.556 119.300 -0.382 0.000 2.440 316 C HA -0.031 4.428 4.460 -0.002 0.000 0.278 316 C C 2.514 177.279 174.990 -0.376 0.000 1.295 316 C CA 0.608 59.330 59.018 -0.494 0.000 1.738 316 C CB -0.856 26.514 27.740 -0.617 0.000 1.987 316 C HN 0.602 nan 8.230 nan 0.000 0.492 317 M N -1.252 118.037 119.600 -0.518 0.000 2.447 317 M HA 0.083 4.562 4.480 -0.002 0.000 0.264 317 M C 1.614 177.799 176.300 -0.191 0.000 1.095 317 M CA 1.656 56.734 55.300 -0.370 0.000 1.125 317 M CB -0.680 31.652 32.600 -0.447 0.000 1.389 317 M HN -0.030 nan 8.290 nan 0.000 0.459 318 V N 0.629 120.432 119.914 -0.185 0.000 2.871 318 V HA -0.133 3.986 4.120 -0.002 0.000 0.256 318 V C 2.229 178.271 176.094 -0.086 0.000 1.082 318 V CA 2.004 64.235 62.300 -0.114 0.000 1.105 318 V CB -0.520 31.239 31.823 -0.107 0.000 0.713 318 V HN 0.620 nan 8.190 nan 0.000 0.473 319 T N -1.009 113.488 114.554 -0.096 0.000 2.894 319 T HA -0.112 4.236 4.350 -0.002 0.000 0.258 319 T C 1.969 176.670 174.700 0.001 0.000 1.043 319 T CA 1.799 63.868 62.100 -0.051 0.000 1.141 319 T CB -0.095 68.724 68.868 -0.082 0.000 0.873 319 T HN 0.473 nan 8.240 nan 0.000 0.449 320 T N 2.568 117.133 114.554 0.020 0.000 2.737 320 T HA 0.072 4.421 4.350 -0.002 0.000 0.265 320 T C 1.919 176.618 174.700 -0.001 0.000 1.038 320 T CA 0.878 62.976 62.100 -0.003 0.000 1.144 320 T CB -0.409 68.419 68.868 -0.065 0.000 0.866 320 T HN 0.228 nan 8.240 nan 0.000 0.434 321 L N 0.307 121.519 121.223 -0.019 0.000 2.265 321 L HA -0.035 4.303 4.340 -0.002 0.000 0.215 321 L C 1.715 178.579 176.870 -0.010 0.000 1.117 321 L CA 0.588 55.421 54.840 -0.012 0.000 0.782 321 L CB -0.378 41.665 42.059 -0.028 0.000 0.914 321 L HN 0.337 nan 8.230 nan 0.000 0.441 322 C N -0.978 118.312 119.300 -0.016 0.000 2.435 322 C HA 0.200 4.658 4.460 -0.002 0.000 0.326 322 C C 1.546 176.532 174.990 -0.007 0.000 1.328 322 C CA -0.772 58.238 59.018 -0.013 0.000 1.741 322 C CB -1.738 25.989 27.740 -0.022 0.000 1.998 322 C HN 0.783 nan 8.230 nan 0.000 0.585 323 C N -0.002 119.298 119.300 0.001 0.000 4.320 323 C HA -0.165 4.294 4.460 -0.002 0.000 0.281 323 C C 1.816 176.809 174.990 0.003 0.000 1.432 323 C CA 1.294 60.315 59.018 0.005 0.000 1.884 323 C CB -2.342 25.401 27.740 0.005 0.000 1.378 323 C HN 1.072 nan 8.230 nan 0.000 0.771 324 G N -1.484 107.318 108.800 0.003 0.000 2.545 324 G HA2 -0.067 3.892 3.960 -0.002 0.000 0.195 324 G HA3 -0.067 3.892 3.960 -0.002 0.000 0.195 324 G C -0.155 174.743 174.900 -0.004 0.000 1.009 324 G CA 0.231 45.335 45.100 0.007 0.000 0.703 324 G HN 0.527 nan 8.290 nan 0.000 0.479 325 K N 0.226 120.620 120.400 -0.011 0.000 2.168 325 K HA 0.777 5.096 4.320 -0.002 0.000 0.239 325 K C -0.461 176.122 176.600 -0.028 0.000 0.999 325 K CA -0.783 55.493 56.287 -0.019 0.000 0.900 325 K CB 1.168 33.659 32.500 -0.015 0.000 1.111 325 K HN 0.174 nan 8.250 nan 0.000 0.452 326 N N 0.892 119.573 118.700 -0.032 0.000 2.699 326 N HA 0.337 5.076 4.740 -0.002 0.000 0.271 326 N C -2.691 172.799 175.510 -0.033 0.000 1.216 326 N CA -0.997 52.030 53.050 -0.039 0.000 0.844 326 N CB 0.365 38.819 38.487 -0.055 0.000 1.462 326 N HN 0.428 nan 8.380 nan 0.000 0.555 335 T N 1.929 116.470 114.554 -0.022 0.000 2.834 335 T HA 0.760 5.109 4.350 -0.002 0.000 0.298 335 T C 0.797 175.475 174.700 -0.036 0.000 0.966 335 T CA 0.659 62.745 62.100 -0.023 0.000 1.141 335 T CB -0.472 nan 68.868 nan 0.000 0.905 335 T HN 1.792 nan 8.240 nan 0.000 0.535 336 T N 1.449 115.978 114.554 -0.043 0.000 2.829 336 T HA 0.537 4.886 4.350 -0.002 0.000 0.293 336 T C 1.179 175.844 174.700 -0.058 0.000 0.970 336 T CA 0.477 62.540 62.100 -0.062 0.000 1.168 336 T CB -0.272 68.562 68.868 -0.056 0.000 0.911 336 T HN 1.399 nan 8.240 nan 0.000 0.535 337 V N 1.433 121.296 119.914 -0.084 0.000 3.497 337 V HA 0.704 4.822 4.120 -0.002 0.000 0.272 337 V C 1.703 177.739 176.094 -0.097 0.000 1.474 337 V CA 0.677 62.939 62.300 -0.063 0.000 1.025 337 V CB -0.892 30.911 31.823 -0.034 0.000 0.820 337 V HN 1.158 nan 8.190 nan 0.000 0.437 338 S N 1.375 116.928 115.700 -0.245 0.000 2.546 338 S HA 0.443 4.912 4.470 -0.002 0.000 0.290 338 S C 1.185 175.772 174.600 -0.022 0.000 1.290 338 S CA 0.412 58.314 58.200 -0.497 0.000 1.069 338 S CB -0.020 62.587 63.200 -0.989 0.000 0.846 338 S HN 1.322 nan 8.310 nan 0.000 0.495 339 K N 1.269 121.851 120.400 0.304 0.000 2.687 339 K HA 0.418 4.737 4.320 -0.002 0.000 0.197 339 K C 0.762 177.437 176.600 0.125 0.000 1.018 339 K CA 1.267 57.642 56.287 0.147 0.000 1.035 339 K CB -1.563 30.980 32.500 0.070 0.000 0.834 339 K HN 1.387 nan 8.250 nan 0.000 0.496 340 T N 0.320 114.960 114.554 0.144 0.000 2.864 340 T HA 0.623 4.971 4.350 -0.002 0.000 0.299 340 T C 0.029 174.716 174.700 -0.022 0.000 1.011 340 T CA 0.511 62.652 62.100 0.068 0.000 0.975 340 T CB -0.096 68.861 68.868 0.148 0.000 0.962 340 T HN 1.474 nan 8.240 nan 0.000 0.448 341 E N 1.405 121.593 120.200 -0.021 0.000 7.465 341 E HA 0.500 4.848 4.350 -0.002 0.000 0.194 341 E C 0.709 177.291 176.600 -0.030 0.000 0.901 341 E CA 0.564 56.943 56.400 -0.035 0.000 1.685 341 E CB -2.589 27.075 29.700 -0.061 0.000 0.895 341 E HN 2.796 nan 8.360 nan 0.000 0.266 342 T N -0.455 114.087 114.554 -0.019 0.000 3.213 342 T HA 0.227 4.576 4.350 -0.002 0.000 0.427 342 T C 1.469 176.161 174.700 -0.013 0.000 0.772 342 T CA 2.297 64.388 62.100 -0.015 0.000 2.150 342 T CB -2.026 66.832 68.868 -0.016 0.000 1.655 342 T HN 2.408 nan 8.240 nan 0.000 0.584 343 S N -0.402 115.294 115.700 -0.007 0.000 2.851 343 S HA 0.530 4.999 4.470 -0.002 0.000 0.227 343 S C 1.043 175.643 174.600 0.001 0.000 0.958 343 S CA 1.192 59.390 58.200 -0.002 0.000 0.990 343 S CB -0.368 62.839 63.200 0.010 0.000 0.790 343 S HN 1.639 nan 8.310 nan 0.000 0.509 344 Q N 0.003 119.802 119.800 -0.002 0.000 2.299 344 Q HA 0.750 5.088 4.340 -0.002 0.000 0.246 344 Q C 0.334 176.334 176.000 0.001 0.000 0.935 344 Q CA -0.095 55.708 55.803 0.000 0.000 0.887 344 Q CB -0.440 28.298 28.738 -0.001 0.000 1.223 344 Q HN 1.415 nan 8.270 nan 0.000 0.439 345 V N -0.061 119.855 119.914 0.004 0.000 3.032 345 V HA 0.522 4.641 4.120 -0.002 0.000 0.307 345 V C 1.057 177.153 176.094 0.003 0.000 1.097 345 V CA 0.812 63.116 62.300 0.006 0.000 1.191 345 V CB 0.686 32.514 31.823 0.008 0.000 0.964 345 V HN 1.762 nan 8.190 nan 0.000 0.494 346 A N 3.081 125.904 122.820 0.004 0.000 2.573 346 A HA 0.707 5.026 4.320 -0.002 0.000 0.269 346 A C -0.367 177.218 177.584 0.002 0.000 0.901 346 A CA 0.547 52.584 52.037 0.001 0.000 1.066 346 A CB -1.048 17.951 19.000 -0.001 0.000 1.221 346 A HN 1.579 nan 8.150 nan 0.000 0.483 347 P HA 0.873 nan 4.420 nan 0.000 0.339 347 P C 0.178 177.478 177.300 0.001 0.000 1.376 347 P CA 0.583 63.684 63.100 0.003 0.000 0.797 347 P CB 0.594 32.297 31.700 0.005 0.000 1.872 348 A N 0.000 122.821 122.820 0.001 0.000 2.254 348 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 348 A CA 0.000 52.037 52.037 0.000 0.000 0.836 348 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 348 A HN 0.000 nan 8.150 nan 0.000 0.486