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 3cap_1_B 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 KEAAAQQQES ATTQKAEKEV DATA SEQUENCE TRMVIIMVIA FLICWLPYAG VAFYIFTHQG SDFGPIFMTI PAFFAKTSAV DATA SEQUENCE YNPVIYIMMN KQFRNCMVTT LCCGKN 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 0.000 176.281 176.300 -0.031 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 N N 0.010 118.710 118.700 -0.001 0.000 2.197 2 N HA 0.375 5.116 4.740 0.001 0.000 0.201 2 N C 0.438 175.926 175.510 -0.036 0.000 1.148 2 N CA 0.049 53.073 53.050 -0.044 0.000 0.883 2 N CB 1.155 39.638 38.487 -0.006 0.000 1.012 2 N HN 0.811 nan 8.380 nan 0.000 0.507 3 G N -0.278 108.521 108.800 -0.002 0.000 2.491 3 G HA2 0.539 4.500 3.960 0.001 0.000 0.327 3 G HA3 0.539 4.500 3.960 0.001 0.000 0.327 3 G C -0.937 173.838 174.900 -0.209 0.000 1.189 3 G CA -0.452 44.519 45.100 -0.216 0.000 0.956 3 G HN 0.003 nan 8.290 nan 0.000 0.491 4 T N -0.934 113.428 114.554 -0.320 0.000 2.937 4 T HA 0.507 4.857 4.350 0.001 0.000 0.297 4 T C -0.633 173.979 174.700 -0.147 0.000 0.991 4 T CA -0.582 61.433 62.100 -0.142 0.000 0.990 4 T CB 1.457 70.302 68.868 -0.040 0.000 0.991 4 T HN 0.470 nan 8.240 nan 0.000 0.440 5 E N 2.089 122.230 120.200 -0.098 0.000 2.318 5 E HA 0.660 5.010 4.350 0.001 0.000 0.265 5 E C 0.333 176.733 176.600 -0.334 0.000 1.069 5 E CA -0.867 55.438 56.400 -0.157 0.000 0.893 5 E CB 1.430 31.104 29.700 -0.043 0.000 1.076 5 E HN 0.882 nan 8.360 nan 0.000 0.414 6 G N 0.964 109.263 108.800 -0.836 0.000 2.690 6 G HA2 0.290 4.250 3.960 0.001 0.000 0.291 6 G HA3 0.290 4.250 3.960 0.001 0.000 0.291 6 G C -2.192 172.235 174.900 -0.789 0.000 1.403 6 G CA -1.147 43.282 45.100 -1.119 0.000 0.864 6 G HN 0.286 nan 8.290 nan 0.000 0.480 7 P HA -0.112 nan 4.420 nan 0.000 0.216 7 P C 0.630 177.882 177.300 -0.080 0.000 1.150 7 P CA 1.096 64.134 63.100 -0.104 0.000 0.843 7 P CB 0.399 32.121 31.700 0.036 0.000 0.787 8 N N -1.182 117.532 118.700 0.022 0.000 2.275 8 N HA 0.232 4.973 4.740 0.001 0.000 0.236 8 N C -0.326 175.382 175.510 0.329 0.000 1.154 8 N CA -0.252 52.942 53.050 0.239 0.000 0.866 8 N CB 0.234 39.032 38.487 0.518 0.000 1.093 8 N HN 0.195 nan 8.380 nan 0.000 0.515 9 F N -2.468 117.517 119.950 0.057 0.000 2.900 9 F HA 0.397 4.925 4.527 0.001 0.000 0.321 9 F C -2.052 173.808 175.800 0.100 0.000 1.160 9 F CA -1.578 56.438 58.000 0.027 0.000 0.890 9 F CB 1.103 40.044 39.000 -0.098 0.000 1.334 9 F HN -0.164 nan 8.300 nan 0.000 0.459 10 Y N 1.971 122.434 120.300 0.271 0.000 2.317 10 Y HA 0.646 5.197 4.550 0.001 0.000 0.329 10 Y C -1.728 174.344 175.900 0.286 0.000 1.101 10 Y CA -1.016 57.207 58.100 0.205 0.000 1.228 10 Y CB 1.404 39.940 38.460 0.126 0.000 1.123 10 Y HN 0.691 nan 8.280 nan 0.000 0.457 11 V N 8.562 128.506 119.914 0.050 0.000 2.470 11 V HA 0.214 4.335 4.120 0.001 0.000 0.276 11 V C -1.811 174.157 176.094 -0.210 0.000 1.040 11 V CA -1.397 60.917 62.300 0.024 0.000 1.008 11 V CB 0.940 32.845 31.823 0.136 0.000 0.990 11 V HN 0.650 nan 8.190 nan 0.000 0.477 12 P HA 0.203 nan 4.420 nan 0.000 0.225 12 P C -0.781 176.648 177.300 0.214 0.000 1.768 12 P CA 0.292 63.449 63.100 0.094 0.000 0.943 12 P CB -0.330 31.502 31.700 0.220 0.000 1.936 13 F N -0.022 119.912 119.950 -0.026 0.000 2.645 13 F HA 0.485 5.012 4.527 0.001 0.000 0.310 13 F C -0.752 175.021 175.800 -0.044 0.000 1.102 13 F CA -0.873 57.143 58.000 0.027 0.000 0.952 13 F CB 2.152 41.244 39.000 0.153 0.000 1.326 13 F HN -0.237 nan 8.300 nan 0.000 0.456 14 S N 2.585 117.959 115.700 -0.543 0.000 2.462 14 S HA 0.258 4.729 4.470 0.001 0.000 0.294 14 S C -0.010 174.478 174.600 -0.186 0.000 1.144 14 S CA -0.538 57.477 58.200 -0.308 0.000 1.088 14 S CB 0.684 63.686 63.200 -0.330 0.000 1.009 14 S HN 0.669 nan 8.310 nan 0.000 0.484 15 N N 3.467 122.115 118.700 -0.086 0.000 2.416 15 N HA 0.034 4.775 4.740 0.001 0.000 0.215 15 N C 1.526 177.001 175.510 -0.058 0.000 1.208 15 N CA 0.024 53.040 53.050 -0.056 0.000 0.834 15 N CB -0.097 38.365 38.487 -0.041 0.000 1.072 15 N HN 0.850 nan 8.380 nan 0.000 0.472 16 K N -1.439 118.914 120.400 -0.079 0.000 2.209 16 K HA -0.082 4.239 4.320 0.001 0.000 0.204 16 K C 1.082 177.659 176.600 -0.038 0.000 1.048 16 K CA 1.589 57.841 56.287 -0.059 0.000 0.940 16 K CB -0.304 32.152 32.500 -0.073 0.000 0.729 16 K HN 0.127 nan 8.250 nan 0.000 0.451 17 T N -3.454 111.083 114.554 -0.028 0.000 3.086 17 T HA 0.258 4.609 4.350 0.001 0.000 0.250 17 T C 1.274 175.963 174.700 -0.019 0.000 1.074 17 T CA 0.131 62.227 62.100 -0.007 0.000 0.988 17 T CB 0.230 69.113 68.868 0.026 0.000 0.988 17 T HN 0.440 nan 8.240 nan 0.000 0.530 18 G N 1.368 110.147 108.800 -0.035 0.000 2.179 18 G HA2 -0.297 3.663 3.960 0.001 0.000 0.257 18 G HA3 -0.297 3.663 3.960 0.001 0.000 0.257 18 G C 0.791 175.646 174.900 -0.074 0.000 1.010 18 G CA 0.639 45.711 45.100 -0.046 0.000 0.736 18 G HN 1.399 nan 8.290 nan 0.000 0.513 19 V N -2.743 117.098 119.914 -0.121 0.000 3.650 19 V HA 0.482 4.602 4.120 0.001 0.000 0.271 19 V C 1.277 177.094 176.094 -0.461 0.000 1.281 19 V CA 0.500 62.680 62.300 -0.201 0.000 1.120 19 V CB 0.448 32.178 31.823 -0.155 0.000 0.856 19 V HN 0.444 nan 8.190 nan 0.000 0.443 20 V N 2.506 122.136 119.914 -0.473 0.000 2.521 20 V HA 0.420 4.540 4.120 0.001 0.000 0.286 20 V C 0.452 176.438 176.094 -0.180 0.000 1.034 20 V CA 0.183 62.145 62.300 -0.562 0.000 1.045 20 V CB 0.398 32.096 31.823 -0.210 0.000 0.974 20 V HN 0.546 nan 8.190 nan 0.000 0.480 21 R N 2.425 122.911 120.500 -0.024 0.000 2.832 21 R HA 0.533 4.873 4.340 0.001 0.000 0.271 21 R C -0.000 176.245 176.300 -0.091 0.000 0.996 21 R CA -0.462 55.626 56.100 -0.021 0.000 0.977 21 R CB 1.627 31.903 30.300 -0.039 0.000 1.168 21 R HN 0.746 nan 8.270 nan 0.000 0.482 22 S N 2.013 117.598 115.700 -0.192 0.000 2.558 22 S HA 0.056 4.526 4.470 0.001 0.000 0.288 22 S C -1.469 172.818 174.600 -0.522 0.000 1.318 22 S CA -0.966 56.922 58.200 -0.521 0.000 1.056 22 S CB 0.493 63.499 63.200 -0.323 0.000 0.853 22 S HN 0.450 nan 8.310 nan 0.000 0.505 23 P HA 0.070 nan 4.420 nan 0.000 0.245 23 P C 0.306 177.449 177.300 -0.260 0.000 1.212 23 P CA 0.569 63.385 63.100 -0.474 0.000 0.774 23 P CB -0.052 31.316 31.700 -0.554 0.000 0.999 24 F N 0.187 120.099 119.950 -0.064 0.000 2.727 24 F HA 0.216 4.743 4.527 0.001 0.000 0.302 24 F C 1.829 177.708 175.800 0.131 0.000 1.097 24 F CA 0.270 58.352 58.000 0.137 0.000 1.330 24 F CB 0.026 39.087 39.000 0.102 0.000 1.084 24 F HN -0.111 nan 8.300 nan 0.000 0.578 25 E N -0.608 119.592 120.200 -0.001 0.000 2.535 25 E HA 0.485 4.836 4.350 0.001 0.000 0.216 25 E C 0.337 176.516 176.600 -0.701 0.000 0.845 25 E CA 0.347 56.645 56.400 -0.170 0.000 1.306 25 E CB 0.943 30.602 29.700 -0.068 0.000 1.291 25 E HN 0.059 nan 8.360 nan 0.000 0.635 26 A N 1.734 123.901 122.820 -1.089 0.000 2.604 26 A HA 0.600 4.920 4.320 0.001 0.000 0.295 26 A C -2.898 174.081 177.584 -1.008 0.000 1.067 26 A CA -1.381 49.993 52.037 -1.105 0.000 0.683 26 A CB 1.259 19.981 19.000 -0.462 0.000 1.281 26 A HN -0.235 nan 8.150 nan 0.000 0.407 27 P HA 0.086 nan 4.420 nan 0.000 0.267 27 P C -0.428 176.407 177.300 -0.775 0.000 1.201 27 P CA 0.383 63.050 63.100 -0.722 0.000 0.775 27 P CB 0.407 31.610 31.700 -0.829 0.000 0.854 28 Q N 1.191 120.401 119.800 -0.984 0.000 2.225 28 Q HA 0.103 4.443 4.340 0.001 0.000 0.259 28 Q C 0.264 175.677 176.000 -0.979 0.000 0.872 28 Q CA -0.151 55.041 55.803 -1.018 0.000 1.042 28 Q CB -0.106 28.305 28.738 -0.545 0.000 1.142 28 Q HN 0.524 nan 8.270 nan 0.000 0.463 29 Y N -0.319 119.627 120.300 -0.590 0.000 2.716 29 Y HA -0.189 4.362 4.550 0.001 0.000 0.302 29 Y C 1.643 177.375 175.900 -0.280 0.000 1.160 29 Y CA 0.449 58.346 58.100 -0.339 0.000 1.362 29 Y CB -0.762 37.552 38.460 -0.244 0.000 0.988 29 Y HN 0.342 nan 8.280 nan 0.000 0.546 30 Y N -2.055 118.161 120.300 -0.141 0.000 2.523 30 Y HA 0.180 4.730 4.550 0.001 0.000 0.279 30 Y C 1.346 176.865 175.900 -0.634 0.000 1.139 30 Y CA -0.252 57.639 58.100 -0.348 0.000 1.296 30 Y CB -0.610 37.584 38.460 -0.442 0.000 1.045 30 Y HN 0.075 nan 8.280 nan 0.000 0.538 31 L N -1.272 119.612 121.223 -0.566 0.000 2.766 31 L HA 0.819 5.160 4.340 0.001 0.000 0.242 31 L C 0.165 176.954 176.870 -0.134 0.000 1.136 31 L CA -0.756 53.879 54.840 -0.342 0.000 0.933 31 L CB -0.106 41.813 42.059 -0.233 0.000 1.241 31 L HN 0.108 nan 8.230 nan 0.000 0.522 32 A N -0.692 122.082 122.820 -0.078 0.000 2.577 32 A HA 0.639 4.959 4.320 0.001 0.000 0.297 32 A C -0.718 176.897 177.584 0.053 0.000 1.060 32 A CA -0.619 51.372 52.037 -0.076 0.000 0.697 32 A CB 0.984 19.822 19.000 -0.270 0.000 1.281 32 A HN 0.089 nan 8.150 nan 0.000 0.402 33 E N 1.790 121.914 120.200 -0.126 0.000 2.418 33 E HA 0.117 4.468 4.350 0.001 0.000 0.261 33 E C -1.624 174.974 176.600 -0.003 0.000 1.070 33 E CA -1.283 55.049 56.400 -0.112 0.000 0.931 33 E CB 0.339 29.868 29.700 -0.285 0.000 0.954 33 E HN 0.319 nan 8.360 nan 0.000 0.439 34 P HA -0.172 nan 4.420 nan 0.000 0.216 34 P C 1.437 178.796 177.300 0.097 0.000 1.150 34 P CA 1.426 64.546 63.100 0.033 0.000 0.837 34 P CB -0.161 31.338 31.700 -0.335 0.000 0.786 35 W N 0.296 121.637 121.300 0.069 0.000 2.402 35 W HA -0.097 4.564 4.660 0.001 0.000 0.286 35 W C 1.268 177.828 176.519 0.070 0.000 1.221 35 W CA 0.677 58.052 57.345 0.049 0.000 1.257 35 W CB -1.555 27.913 29.460 0.013 0.000 1.120 35 W HN 0.079 nan 8.180 nan 0.000 0.551 36 Q N 0.163 119.418 119.800 -0.908 0.000 2.226 36 Q HA -0.139 4.201 4.340 0.001 0.000 0.204 36 Q C 2.067 177.863 176.000 -0.340 0.000 0.975 36 Q CA 1.819 57.128 55.803 -0.824 0.000 0.866 36 Q CB -0.567 27.532 28.738 -1.063 0.000 0.915 36 Q HN 0.244 nan 8.270 nan 0.000 0.440 37 F N 0.297 120.150 119.950 -0.160 0.000 2.113 37 F HA -0.182 4.345 4.527 0.001 0.000 0.297 37 F C 2.548 178.355 175.800 0.013 0.000 1.103 37 F CA 1.138 59.117 58.000 -0.034 0.000 1.248 37 F CB -0.279 38.757 39.000 0.061 0.000 0.999 37 F HN -0.069 nan 8.300 nan 0.000 0.475 38 S N -0.006 115.827 115.700 0.223 0.000 2.372 38 S HA -0.259 4.212 4.470 0.001 0.000 0.227 38 S C 2.085 176.769 174.600 0.140 0.000 1.044 38 S CA 1.489 59.784 58.200 0.159 0.000 1.050 38 S CB -0.339 62.960 63.200 0.166 0.000 0.901 38 S HN 0.202 nan 8.310 nan 0.000 0.447 39 M N 0.570 120.261 119.600 0.153 0.000 2.149 39 M HA -0.026 4.454 4.480 0.001 0.000 0.261 39 M C 2.166 178.529 176.300 0.105 0.000 1.064 39 M CA 1.033 56.423 55.300 0.150 0.000 1.102 39 M CB -1.570 31.144 32.600 0.190 0.000 1.369 39 M HN 0.326 nan 8.290 nan 0.000 0.408 40 L N 0.847 122.090 121.223 0.035 0.000 1.971 40 L HA -0.154 4.186 4.340 0.001 0.000 0.215 40 L C 2.483 179.429 176.870 0.127 0.000 1.072 40 L CA 2.522 57.387 54.840 0.042 0.000 0.758 40 L CB -1.255 40.783 42.059 -0.036 0.000 0.889 40 L HN 0.264 nan 8.230 nan 0.000 0.433 41 A N -0.347 122.549 122.820 0.127 0.000 1.892 41 A HA -0.223 4.098 4.320 0.001 0.000 0.218 41 A C 2.498 180.173 177.584 0.151 0.000 1.188 41 A CA 2.621 54.736 52.037 0.131 0.000 0.631 41 A CB -1.468 17.590 19.000 0.097 0.000 0.822 41 A HN 0.695 nan 8.150 nan 0.000 0.447 42 A N -1.579 121.328 122.820 0.146 0.000 1.903 42 A HA -0.237 4.084 4.320 0.001 0.000 0.219 42 A C 2.188 179.895 177.584 0.206 0.000 1.191 42 A CA 2.053 54.198 52.037 0.179 0.000 0.638 42 A CB -0.955 18.142 19.000 0.160 0.000 0.823 42 A HN 0.773 nan 8.150 nan 0.000 0.451 43 Y N -0.244 120.079 120.300 0.038 0.000 2.181 43 Y HA -0.202 4.349 4.550 0.001 0.000 0.288 43 Y C 2.391 178.225 175.900 -0.109 0.000 1.146 43 Y CA 2.005 60.074 58.100 -0.050 0.000 1.164 43 Y CB -0.216 38.190 38.460 -0.089 0.000 0.982 43 Y HN 0.231 nan 8.280 nan 0.000 0.515 44 M N -1.250 118.328 119.600 -0.037 0.000 2.213 44 M HA -0.208 4.273 4.480 0.001 0.000 0.263 44 M C 2.110 178.367 176.300 -0.072 0.000 1.062 44 M CA 1.329 56.554 55.300 -0.124 0.000 1.105 44 M CB -1.709 30.929 32.600 0.063 0.000 1.385 44 M HN 0.415 nan 8.290 nan 0.000 0.417 45 F N 0.681 120.565 119.950 -0.111 0.000 2.163 45 F HA -0.086 4.441 4.527 0.001 0.000 0.297 45 F C 2.112 177.837 175.800 -0.125 0.000 1.094 45 F CA 1.095 59.049 58.000 -0.076 0.000 1.290 45 F CB -0.355 38.628 39.000 -0.028 0.000 1.017 45 F HN -0.008 nan 8.300 nan 0.000 0.483 46 L N -0.433 120.646 121.223 -0.240 0.000 1.994 46 L HA -0.242 4.099 4.340 0.001 0.000 0.208 46 L C 2.395 179.012 176.870 -0.422 0.000 1.071 46 L CA 1.242 55.870 54.840 -0.353 0.000 0.745 46 L CB -0.639 41.238 42.059 -0.303 0.000 0.892 46 L HN 0.171 nan 8.230 nan 0.000 0.431 47 L N 0.062 120.945 121.223 -0.567 0.000 2.089 47 L HA -0.301 4.039 4.340 0.001 0.000 0.213 47 L C 2.333 179.074 176.870 -0.215 0.000 1.079 47 L CA 1.923 56.442 54.840 -0.535 0.000 0.758 47 L CB -0.809 40.636 42.059 -1.024 0.000 0.891 47 L HN 0.272 nan 8.230 nan 0.000 0.433 48 I N -2.231 118.218 120.570 -0.202 0.000 2.235 48 I HA -0.243 3.928 4.170 0.001 0.000 0.241 48 I C 2.308 178.324 176.117 -0.168 0.000 1.085 48 I CA 0.630 61.858 61.300 -0.120 0.000 1.378 48 I CB -0.380 37.548 38.000 -0.120 0.000 1.076 48 I HN 0.158 nan 8.210 nan 0.000 0.415 49 M N 0.767 120.149 119.600 -0.364 0.000 2.202 49 M HA -0.160 4.321 4.480 0.001 0.000 0.262 49 M C 2.268 178.482 176.300 -0.144 0.000 1.063 49 M CA 1.857 56.965 55.300 -0.320 0.000 1.097 49 M CB -1.027 31.237 32.600 -0.560 0.000 1.382 49 M HN 0.306 nan 8.290 nan 0.000 0.413 50 L N -1.699 119.439 121.223 -0.142 0.000 2.189 50 L HA 0.107 4.448 4.340 0.001 0.000 0.199 50 L C 2.718 179.577 176.870 -0.018 0.000 1.074 50 L CA 0.844 55.642 54.840 -0.070 0.000 0.783 50 L CB -1.422 40.582 42.059 -0.091 0.000 0.955 50 L HN 0.283 nan 8.230 nan 0.000 0.460 51 G N 0.323 109.112 108.800 -0.017 0.000 2.469 51 G HA2 -0.346 3.615 3.960 0.001 0.000 0.219 51 G HA3 -0.346 3.615 3.960 0.001 0.000 0.219 51 G C 1.509 176.443 174.900 0.057 0.000 1.150 51 G CA 0.918 46.039 45.100 0.036 0.000 0.763 51 G HN 0.275 nan 8.290 nan 0.000 0.561 52 F N 2.661 122.568 119.950 -0.072 0.000 2.098 52 F HA 0.082 4.609 4.527 0.001 0.000 0.294 52 F C 0.045 175.887 175.800 0.070 0.000 1.107 52 F CA 1.036 59.008 58.000 -0.047 0.000 1.234 52 F CB -0.841 38.088 39.000 -0.117 0.000 1.002 52 F HN 0.101 nan 8.300 nan 0.000 0.472 53 P HA -0.179 nan 4.420 nan 0.000 0.214 53 P C 1.938 179.218 177.300 -0.034 0.000 1.163 53 P CA 1.729 64.783 63.100 -0.077 0.000 0.883 53 P CB -0.072 31.673 31.700 0.075 0.000 0.788 54 I N -0.104 120.472 120.570 0.009 0.000 2.113 54 I HA -0.279 3.892 4.170 0.001 0.000 0.242 54 I C 2.015 178.150 176.117 0.030 0.000 1.064 54 I CA 1.701 63.022 61.300 0.035 0.000 1.320 54 I CB -1.239 36.776 38.000 0.026 0.000 1.028 54 I HN 0.003 nan 8.210 nan 0.000 0.406 55 N N -0.763 117.937 118.700 0.001 0.000 2.331 55 N HA -0.146 4.595 4.740 0.001 0.000 0.180 55 N C 1.930 177.453 175.510 0.021 0.000 1.019 55 N CA 0.976 54.039 53.050 0.021 0.000 0.881 55 N CB -0.189 38.322 38.487 0.040 0.000 0.972 55 N HN 0.289 nan 8.380 nan 0.000 0.435 56 F N 1.768 121.563 119.950 -0.258 0.000 2.074 56 F HA -0.048 4.480 4.527 0.001 0.000 0.293 56 F C 2.212 177.978 175.800 -0.057 0.000 1.116 56 F CA 0.456 58.289 58.000 -0.278 0.000 1.212 56 F CB -0.592 37.961 39.000 -0.745 0.000 0.998 56 F HN -0.157 nan 8.300 nan 0.000 0.471 57 L N 0.655 121.903 121.223 0.043 0.000 2.010 57 L HA -0.320 4.020 4.340 0.001 0.000 0.219 57 L C 2.408 179.363 176.870 0.142 0.000 1.077 57 L CA 2.644 57.545 54.840 0.101 0.000 0.773 57 L CB -1.493 40.671 42.059 0.175 0.000 0.892 57 L HN 0.264 nan 8.230 nan 0.000 0.436 58 T N -0.414 114.270 114.554 0.217 0.000 2.721 58 T HA -0.241 4.109 4.350 0.001 0.000 0.268 58 T C 1.876 176.676 174.700 0.167 0.000 1.038 58 T CA 1.965 64.259 62.100 0.324 0.000 1.145 58 T CB -0.301 68.662 68.868 0.157 0.000 0.858 58 T HN 0.325 nan 8.240 nan 0.000 0.459 59 L N -1.105 120.113 121.223 -0.008 0.000 2.068 59 L HA 0.028 4.369 4.340 0.001 0.000 0.204 59 L C 2.329 179.136 176.870 -0.105 0.000 1.076 59 L CA 1.229 56.028 54.840 -0.069 0.000 0.753 59 L CB -0.678 41.293 42.059 -0.148 0.000 0.910 59 L HN 0.179 nan 8.230 nan 0.000 0.439 60 Y N 0.965 121.045 120.300 -0.366 0.000 2.128 60 Y HA -0.248 4.302 4.550 0.001 0.000 0.284 60 Y C 2.464 178.296 175.900 -0.113 0.000 1.154 60 Y CA 1.744 59.668 58.100 -0.293 0.000 1.149 60 Y CB -0.340 37.896 38.460 -0.373 0.000 0.976 60 Y HN -0.168 nan 8.280 nan 0.000 0.505 61 V N -0.647 119.249 119.914 -0.031 0.000 2.490 61 V HA -0.320 3.801 4.120 0.001 0.000 0.250 61 V C 2.215 178.287 176.094 -0.037 0.000 1.061 61 V CA 2.261 64.516 62.300 -0.075 0.000 1.064 61 V CB -1.165 30.487 31.823 -0.286 0.000 0.670 61 V HN 0.473 nan 8.190 nan 0.000 0.461 62 T N -0.082 114.460 114.554 -0.020 0.000 2.674 62 T HA -0.167 4.184 4.350 0.001 0.000 0.265 62 T C 1.987 176.662 174.700 -0.041 0.000 1.039 62 T CA 1.641 63.749 62.100 0.014 0.000 1.150 62 T CB -0.312 68.581 68.868 0.042 0.000 0.864 62 T HN 0.268 nan 8.240 nan 0.000 0.427 63 V N 1.465 121.312 119.914 -0.112 0.000 2.546 63 V HA -0.213 3.908 4.120 0.001 0.000 0.254 63 V C 2.475 178.451 176.094 -0.197 0.000 1.076 63 V CA 1.711 63.920 62.300 -0.153 0.000 1.087 63 V CB -0.541 31.166 31.823 -0.193 0.000 0.674 63 V HN 0.537 nan 8.190 nan 0.000 0.470 64 Q N -1.888 117.767 119.800 -0.242 0.000 2.339 64 Q HA 0.073 4.414 4.340 0.001 0.000 0.205 64 Q C 0.321 176.111 176.000 -0.350 0.000 0.925 64 Q CA 0.396 56.010 55.803 -0.315 0.000 0.898 64 Q CB 0.388 28.885 28.738 -0.402 0.000 1.013 64 Q HN 0.674 nan 8.270 nan 0.000 0.504 65 H N 0.474 119.465 119.070 -0.133 0.000 2.638 65 H HA 0.133 4.689 4.556 0.001 0.000 0.317 65 H C 0.411 175.709 175.328 -0.050 0.000 1.006 65 H CA -0.189 55.805 56.048 -0.089 0.000 1.222 65 H CB 1.461 31.161 29.762 -0.103 0.000 1.419 65 H HN 0.064 nan 8.280 nan 0.000 0.489 66 K N 3.024 123.443 120.400 0.031 0.000 2.044 66 K HA -0.175 4.145 4.320 0.001 0.000 0.210 66 K C 1.363 178.000 176.600 0.062 0.000 1.049 66 K CA 1.158 57.463 56.287 0.031 0.000 0.927 66 K CB 0.266 32.771 32.500 0.010 0.000 0.713 66 K HN 0.287 nan 8.250 nan 0.000 0.443 67 K N 0.899 121.344 120.400 0.074 0.000 2.113 67 K HA -0.148 4.173 4.320 0.001 0.000 0.208 67 K C 2.130 178.785 176.600 0.091 0.000 1.047 67 K CA 1.229 57.561 56.287 0.075 0.000 0.928 67 K CB -0.374 32.167 32.500 0.069 0.000 0.716 67 K HN 0.324 nan 8.250 nan 0.000 0.446 68 L N 0.322 121.606 121.223 0.100 0.000 2.362 68 L HA -0.072 4.269 4.340 0.001 0.000 0.219 68 L C 1.456 178.409 176.870 0.139 0.000 1.134 68 L CA 0.630 55.543 54.840 0.122 0.000 0.807 68 L CB -0.274 41.857 42.059 0.120 0.000 0.927 68 L HN -0.000 nan 8.230 nan 0.000 0.447 69 R N 0.955 121.527 120.500 0.121 0.000 4.263 69 R HA 0.062 4.402 4.340 0.001 0.000 0.248 69 R C 0.338 176.764 176.300 0.210 0.000 1.796 69 R CA -0.101 56.084 56.100 0.142 0.000 1.518 69 R CB -0.435 29.916 30.300 0.085 0.000 1.342 69 R HN 0.276 nan 8.270 nan 0.000 0.706 70 T N -2.871 111.812 114.554 0.216 0.000 2.922 70 T HA 0.259 4.609 4.350 0.001 0.000 0.285 70 T C -1.455 173.376 174.700 0.217 0.000 1.005 70 T CA -1.998 60.215 62.100 0.189 0.000 1.061 70 T CB 1.795 70.741 68.868 0.130 0.000 1.007 70 T HN -0.067 nan 8.240 nan 0.000 0.502 71 P HA -0.045 nan 4.420 nan 0.000 0.218 71 P C 1.651 178.865 177.300 -0.144 0.000 1.149 71 P CA 0.724 63.474 63.100 -0.583 0.000 0.817 71 P CB 0.063 31.448 31.700 -0.525 0.000 0.785 72 L N -0.748 120.575 121.223 0.166 0.000 2.456 72 L HA -0.051 4.289 4.340 0.001 0.000 0.224 72 L C 1.674 178.678 176.870 0.223 0.000 1.148 72 L CA 1.202 56.189 54.840 0.245 0.000 0.825 72 L CB -0.688 41.476 42.059 0.174 0.000 0.937 72 L HN 0.064 nan 8.230 nan 0.000 0.450 73 N N -2.175 116.687 118.700 0.269 0.000 2.356 73 N HA -0.086 4.654 4.740 0.001 0.000 0.178 73 N C 1.376 177.098 175.510 0.352 0.000 1.075 73 N CA -0.071 53.147 53.050 0.280 0.000 0.889 73 N CB 0.243 38.882 38.487 0.252 0.000 0.999 73 N HN 0.114 nan 8.380 nan 0.000 0.464 74 Y N 1.389 121.769 120.300 0.134 0.000 2.102 74 Y HA -0.225 4.325 4.550 0.001 0.000 0.280 74 Y C 2.228 178.196 175.900 0.113 0.000 1.178 74 Y CA 0.692 58.859 58.100 0.113 0.000 1.146 74 Y CB -0.647 37.871 38.460 0.098 0.000 0.968 74 Y HN 0.094 nan 8.280 nan 0.000 0.504 75 I N -0.498 120.252 120.570 0.301 0.000 2.394 75 I HA -0.239 3.931 4.170 0.001 0.000 0.251 75 I C 2.073 178.287 176.117 0.162 0.000 1.136 75 I CA 1.148 62.570 61.300 0.204 0.000 1.425 75 I CB -0.412 37.694 38.000 0.178 0.000 1.079 75 I HN 0.132 nan 8.210 nan 0.000 0.425 76 L N -0.935 120.388 121.223 0.167 0.000 2.109 76 L HA -0.175 4.165 4.340 0.001 0.000 0.207 76 L C 2.414 179.359 176.870 0.126 0.000 1.086 76 L CA 0.980 55.898 54.840 0.130 0.000 0.760 76 L CB -0.569 41.572 42.059 0.138 0.000 0.910 76 L HN 0.250 nan 8.230 nan 0.000 0.437 77 L N -0.234 121.074 121.223 0.143 0.000 2.017 77 L HA -0.251 4.090 4.340 0.001 0.000 0.208 77 L C 2.338 179.298 176.870 0.150 0.000 1.073 77 L CA 1.393 56.308 54.840 0.125 0.000 0.745 77 L CB -0.613 41.499 42.059 0.089 0.000 0.894 77 L HN 0.331 nan 8.230 nan 0.000 0.432 78 N N 0.352 119.154 118.700 0.170 0.000 2.061 78 N HA -0.256 4.485 4.740 0.001 0.000 0.193 78 N C 1.738 177.369 175.510 0.200 0.000 1.030 78 N CA 1.363 54.543 53.050 0.217 0.000 0.856 78 N CB -0.225 38.382 38.487 0.199 0.000 1.023 78 N HN 0.152 nan 8.380 nan 0.000 0.424 79 L N 0.372 121.684 121.223 0.147 0.000 2.013 79 L HA -0.100 4.241 4.340 0.001 0.000 0.212 79 L C 2.088 179.032 176.870 0.122 0.000 1.073 79 L CA 2.202 57.109 54.840 0.113 0.000 0.753 79 L CB -1.051 41.036 42.059 0.046 0.000 0.890 79 L HN 0.229 nan 8.230 nan 0.000 0.432 80 A N -1.289 121.603 122.820 0.120 0.000 1.902 80 A HA -0.145 4.176 4.320 0.001 0.000 0.217 80 A C 2.272 179.956 177.584 0.166 0.000 1.181 80 A CA 1.962 54.069 52.037 0.117 0.000 0.623 80 A CB -1.112 17.947 19.000 0.098 0.000 0.818 80 A HN 0.330 nan 8.150 nan 0.000 0.443 81 V N -0.172 119.869 119.914 0.211 0.000 2.295 81 V HA -0.251 3.870 4.120 0.001 0.000 0.246 81 V C 3.075 179.405 176.094 0.394 0.000 1.049 81 V CA 1.940 64.421 62.300 0.303 0.000 1.024 81 V CB -1.269 30.754 31.823 0.333 0.000 0.648 81 V HN 0.633 nan 8.190 nan 0.000 0.447 82 A N -0.007 122.983 122.820 0.283 0.000 1.859 82 A HA -0.313 4.007 4.320 0.001 0.000 0.217 82 A C 2.017 179.737 177.584 0.227 0.000 1.198 82 A CA 2.238 54.407 52.037 0.220 0.000 0.629 82 A CB -0.891 18.203 19.000 0.156 0.000 0.830 82 A HN 0.540 nan 8.150 nan 0.000 0.446 83 D N -0.033 120.461 120.400 0.157 0.000 2.133 83 D HA -0.188 4.453 4.640 0.001 0.000 0.192 83 D C 1.926 178.262 176.300 0.059 0.000 1.001 83 D CA 1.468 55.520 54.000 0.085 0.000 0.844 83 D CB -0.435 40.406 40.800 0.069 0.000 0.944 83 D HN 0.487 nan 8.370 nan 0.000 0.447 84 L N -0.469 120.845 121.223 0.152 0.000 2.017 84 L HA -0.178 4.163 4.340 0.001 0.000 0.208 84 L C 2.485 179.432 176.870 0.129 0.000 1.073 84 L CA 0.814 55.745 54.840 0.152 0.000 0.745 84 L CB -0.493 41.730 42.059 0.273 0.000 0.894 84 L HN -0.040 nan 8.230 nan 0.000 0.432 85 F N -0.181 119.812 119.950 0.072 0.000 2.115 85 F HA -0.347 4.181 4.527 0.001 0.000 0.300 85 F C 2.611 178.372 175.800 -0.065 0.000 1.092 85 F CA 1.839 59.868 58.000 0.048 0.000 1.245 85 F CB -0.503 38.549 39.000 0.086 0.000 0.995 85 F HN 0.013 nan 8.300 nan 0.000 0.481 86 M N -0.768 118.835 119.600 0.006 0.000 2.080 86 M HA -0.223 4.258 4.480 0.001 0.000 0.260 86 M C 2.141 177.857 176.300 -0.972 0.000 1.068 86 M CA 1.434 56.499 55.300 -0.391 0.000 1.109 86 M CB -0.580 31.789 32.600 -0.386 0.000 1.342 86 M HN -0.032 nan 8.290 nan 0.000 0.405 87 V N -0.492 118.924 119.914 -0.829 0.000 2.407 87 V HA -0.247 3.874 4.120 0.001 0.000 0.248 87 V C 1.869 177.626 176.094 -0.562 0.000 1.055 87 V CA 1.823 63.634 62.300 -0.814 0.000 1.049 87 V CB -0.665 30.815 31.823 -0.572 0.000 0.662 87 V HN 0.297 nan 8.190 nan 0.000 0.455 88 F N 0.576 120.429 119.950 -0.162 0.000 2.315 88 F HA 0.292 4.819 4.527 0.001 0.000 0.284 88 F C 2.444 178.191 175.800 -0.088 0.000 1.049 88 F CA 0.873 58.803 58.000 -0.116 0.000 1.323 88 F CB -1.344 37.552 39.000 -0.173 0.000 1.113 88 F HN 0.122 nan 8.300 nan 0.000 0.544 89 G N -0.230 108.625 108.800 0.093 0.000 2.442 89 G HA2 -0.095 3.865 3.960 0.001 0.000 0.219 89 G HA3 -0.095 3.865 3.960 0.001 0.000 0.219 89 G C 1.793 176.799 174.900 0.176 0.000 1.141 89 G CA 1.192 46.375 45.100 0.138 0.000 0.763 89 G HN 0.528 nan 8.290 nan 0.000 0.554 90 G N -0.097 108.760 108.800 0.095 0.000 2.765 90 G HA2 0.236 4.197 3.960 0.001 0.000 0.218 90 G HA3 0.236 4.197 3.960 0.001 0.000 0.218 90 G C 1.441 176.544 174.900 0.338 0.000 1.271 90 G CA 0.425 45.645 45.100 0.201 0.000 0.865 90 G HN 0.129 nan 8.290 nan 0.000 0.604 91 F N 2.624 122.629 119.950 0.091 0.000 2.065 91 F HA -0.137 4.390 4.527 0.001 0.000 0.298 91 F C 3.207 179.057 175.800 0.083 0.000 1.112 91 F CA 1.635 59.667 58.000 0.054 0.000 1.212 91 F CB -1.658 37.312 39.000 -0.049 0.000 0.975 91 F HN 0.290 nan 8.300 nan 0.000 0.476 92 T N -2.480 112.224 114.554 0.250 0.000 2.708 92 T HA -0.228 4.122 4.350 0.001 0.000 0.266 92 T C 2.051 176.907 174.700 0.260 0.000 1.037 92 T CA 2.174 64.402 62.100 0.214 0.000 1.146 92 T CB -1.334 67.647 68.868 0.189 0.000 0.865 92 T HN 0.396 nan 8.240 nan 0.000 0.435 93 T N 0.769 115.483 114.554 0.267 0.000 2.746 93 T HA -0.153 4.198 4.350 0.001 0.000 0.267 93 T C 2.110 177.041 174.700 0.384 0.000 1.039 93 T CA 2.096 64.401 62.100 0.343 0.000 1.142 93 T CB -1.493 67.567 68.868 0.320 0.000 0.866 93 T HN 0.463 nan 8.240 nan 0.000 0.444 94 T N 2.092 116.856 114.554 0.351 0.000 2.833 94 T HA 0.041 4.391 4.350 0.001 0.000 0.269 94 T C 1.735 176.590 174.700 0.259 0.000 1.054 94 T CA 1.099 63.388 62.100 0.314 0.000 1.135 94 T CB -0.486 68.565 68.868 0.305 0.000 0.869 94 T HN 0.248 nan 8.240 nan 0.000 0.466 95 L N 0.434 121.813 121.223 0.260 0.000 2.017 95 L HA -0.035 4.305 4.340 0.001 0.000 0.208 95 L C 2.047 179.051 176.870 0.223 0.000 1.073 95 L CA 1.724 56.698 54.840 0.223 0.000 0.745 95 L CB -0.974 41.223 42.059 0.229 0.000 0.894 95 L HN 0.303 nan 8.230 nan 0.000 0.432 96 Y N -0.366 120.019 120.300 0.142 0.000 2.130 96 Y HA -0.202 4.348 4.550 0.001 0.000 0.287 96 Y C 2.686 178.664 175.900 0.130 0.000 1.124 96 Y CA 2.334 60.515 58.100 0.135 0.000 1.118 96 Y CB -0.783 37.785 38.460 0.181 0.000 0.994 96 Y HN 0.175 nan 8.280 nan 0.000 0.497 97 T N -0.402 114.222 114.554 0.117 0.000 2.665 97 T HA -0.252 4.098 4.350 0.001 0.000 0.268 97 T C 2.163 176.853 174.700 -0.016 0.000 1.035 97 T CA 2.444 64.485 62.100 -0.098 0.000 1.151 97 T CB -0.704 68.161 68.868 -0.004 0.000 0.862 97 T HN 0.653 nan 8.240 nan 0.000 0.438 98 S N 0.958 116.724 115.700 0.111 0.000 2.399 98 S HA -0.006 4.464 4.470 0.001 0.000 0.231 98 S C 2.006 176.677 174.600 0.117 0.000 1.022 98 S CA 0.979 59.303 58.200 0.206 0.000 0.983 98 S CB -0.703 62.635 63.200 0.231 0.000 0.803 98 S HN 0.542 nan 8.310 nan 0.000 0.480 99 L N 0.200 121.412 121.223 -0.020 0.000 2.376 99 L HA 0.076 4.417 4.340 0.001 0.000 0.219 99 L C 2.203 178.886 176.870 -0.311 0.000 1.133 99 L CA 0.951 55.706 54.840 -0.142 0.000 0.816 99 L CB -0.479 41.452 42.059 -0.213 0.000 0.933 99 L HN 0.371 nan 8.230 nan 0.000 0.449 100 H N -0.686 118.202 119.070 -0.302 0.000 2.497 100 H HA 0.152 4.709 4.556 0.001 0.000 0.282 100 H C 1.726 176.884 175.328 -0.285 0.000 1.003 100 H CA 0.745 56.588 56.048 -0.342 0.000 1.307 100 H CB 0.328 29.702 29.762 -0.647 0.000 1.437 100 H HN 0.277 nan 8.280 nan 0.000 0.544 101 G N -0.706 107.924 108.800 -0.283 0.000 2.141 101 G HA2 -0.243 3.718 3.960 0.001 0.000 0.231 101 G HA3 -0.243 3.718 3.960 0.001 0.000 0.231 101 G C -0.275 174.397 174.900 -0.381 0.000 0.984 101 G CA 0.335 44.957 45.100 -0.797 0.000 0.660 101 G HN 0.628 nan 8.290 nan 0.000 0.525 102 Y N -3.934 116.202 120.300 -0.272 0.000 2.814 102 Y HA 0.637 5.187 4.550 0.001 0.000 0.348 102 Y C -0.926 174.948 175.900 -0.044 0.000 1.245 102 Y CA -2.918 55.093 58.100 -0.149 0.000 1.086 102 Y CB 0.270 38.593 38.460 -0.228 0.000 1.373 102 Y HN 0.415 nan 8.280 nan 0.000 0.451 103 F N 3.439 123.367 119.950 -0.038 0.000 2.567 103 F HA 0.364 4.891 4.527 0.001 0.000 0.352 103 F C 1.272 176.997 175.800 -0.125 0.000 1.229 103 F CA -0.432 57.546 58.000 -0.037 0.000 1.228 103 F CB 0.394 39.514 39.000 0.200 0.000 1.568 103 F HN 0.607 nan 8.300 nan 0.000 0.634 104 V N 1.419 120.784 119.914 -0.915 0.000 3.186 104 V HA -0.214 3.907 4.120 0.001 0.000 0.270 104 V C 1.279 176.977 176.094 -0.660 0.000 1.149 104 V CA 1.475 63.219 62.300 -0.927 0.000 1.160 104 V CB -1.426 29.585 31.823 -1.352 0.000 0.758 104 V HN 0.515 nan 8.190 nan 0.000 0.516 105 F N 1.999 121.706 119.950 -0.405 0.000 2.727 105 F HA 0.676 5.203 4.527 0.001 0.000 0.302 105 F C 1.698 177.511 175.800 0.021 0.000 1.097 105 F CA -0.231 57.645 58.000 -0.208 0.000 1.330 105 F CB -0.683 38.143 39.000 -0.289 0.000 1.084 105 F HN 0.455 nan 8.300 nan 0.000 0.578 106 G N 1.018 109.980 108.800 0.270 0.000 2.888 106 G HA2 -0.237 3.724 3.960 0.001 0.000 0.441 106 G HA3 -0.237 3.724 3.960 0.001 0.000 0.441 106 G C -1.803 172.844 174.900 -0.421 0.000 1.461 106 G CA -0.728 44.270 45.100 -0.169 0.000 0.897 106 G HN 0.089 nan 8.290 nan 0.000 0.547 107 P HA -0.259 nan 4.420 nan 0.000 0.216 107 P C 2.302 179.539 177.300 -0.105 0.000 1.151 107 P CA 3.646 66.410 63.100 -0.559 0.000 0.953 107 P CB -0.342 31.165 31.700 -0.321 0.000 0.789 108 T N -4.093 110.432 114.554 -0.048 0.000 2.962 108 T HA -0.005 4.345 4.350 0.001 0.000 0.270 108 T C 2.043 176.796 174.700 0.088 0.000 1.088 108 T CA 1.363 63.476 62.100 0.021 0.000 1.127 108 T CB -1.499 67.371 68.868 0.003 0.000 0.883 108 T HN 0.153 nan 8.240 nan 0.000 0.493 109 G N 0.300 109.206 108.800 0.178 0.000 2.421 109 G HA2 -0.231 3.730 3.960 0.001 0.000 0.216 109 G HA3 -0.231 3.730 3.960 0.001 0.000 0.216 109 G C 1.913 177.132 174.900 0.532 0.000 1.171 109 G CA 0.789 46.100 45.100 0.352 0.000 0.775 109 G HN 0.593 nan 8.290 nan 0.000 0.543 110 c N 0.961 119.861 118.600 0.500 0.000 2.349 110 c HA -0.187 4.384 4.570 0.001 0.000 0.274 110 c C 2.816 176.918 174.090 0.021 0.000 1.178 110 c CA 1.598 57.933 56.329 0.009 0.000 1.769 110 c CB -1.318 41.212 42.510 0.033 0.000 2.047 110 c HN 0.532 nan 8.230 nan 0.000 0.448 111 N N 0.172 118.898 118.700 0.044 0.000 2.069 111 N HA -0.133 4.607 4.740 0.001 0.000 0.191 111 N C 1.768 177.196 175.510 -0.137 0.000 1.031 111 N CA 1.652 54.674 53.050 -0.047 0.000 0.852 111 N CB -0.421 38.102 38.487 0.060 0.000 1.018 111 N HN 0.552 nan 8.380 nan 0.000 0.423 112 L N 1.563 122.783 121.223 -0.006 0.000 1.955 112 L HA -0.202 4.139 4.340 0.001 0.000 0.213 112 L C 2.763 179.719 176.870 0.142 0.000 1.072 112 L CA 1.405 56.273 54.840 0.046 0.000 0.755 112 L CB -0.521 41.604 42.059 0.109 0.000 0.888 112 L HN 0.209 nan 8.230 nan 0.000 0.432 113 E N 0.295 120.619 120.200 0.206 0.000 2.049 113 E HA -0.225 4.126 4.350 0.001 0.000 0.198 113 E C 2.007 178.672 176.600 0.108 0.000 1.007 113 E CA 1.699 58.257 56.400 0.264 0.000 0.809 113 E CB -0.393 29.570 29.700 0.438 0.000 0.749 113 E HN 0.501 nan 8.360 nan 0.000 0.450 114 G N 0.727 109.450 108.800 -0.128 0.000 2.529 114 G HA2 -0.329 3.632 3.960 0.001 0.000 0.219 114 G HA3 -0.329 3.632 3.960 0.001 0.000 0.219 114 G C 1.614 176.195 174.900 -0.533 0.000 1.177 114 G CA 1.058 45.886 45.100 -0.454 0.000 0.773 114 G HN 0.410 nan 8.290 nan 0.000 0.573 115 F N 0.555 120.032 119.950 -0.787 0.000 2.069 115 F HA -0.064 4.464 4.527 0.001 0.000 0.298 115 F C 2.344 178.005 175.800 -0.231 0.000 1.113 115 F CA 1.779 59.508 58.000 -0.452 0.000 1.214 115 F CB -0.196 38.497 39.000 -0.511 0.000 0.978 115 F HN 0.112 nan 8.300 nan 0.000 0.474 116 F N 0.420 120.537 119.950 0.280 0.000 2.259 116 F HA 0.008 4.536 4.527 0.001 0.000 0.298 116 F C 2.506 178.389 175.800 0.138 0.000 1.088 116 F CA 0.937 59.097 58.000 0.266 0.000 1.358 116 F CB -1.420 37.801 39.000 0.369 0.000 1.040 116 F HN 0.076 nan 8.300 nan 0.000 0.505 117 A N -0.574 122.400 122.820 0.258 0.000 1.898 117 A HA -0.148 4.172 4.320 0.001 0.000 0.216 117 A C 2.265 179.939 177.584 0.151 0.000 1.181 117 A CA 2.259 54.413 52.037 0.195 0.000 0.620 117 A CB -1.200 17.925 19.000 0.207 0.000 0.819 117 A HN 0.328 nan 8.150 nan 0.000 0.442 118 T N -0.067 114.545 114.554 0.096 0.000 2.770 118 T HA -0.074 4.276 4.350 0.001 0.000 0.263 118 T C 1.838 176.529 174.700 -0.015 0.000 1.039 118 T CA 1.296 63.449 62.100 0.088 0.000 1.142 118 T CB -0.392 68.564 68.868 0.147 0.000 0.868 118 T HN 0.255 nan 8.240 nan 0.000 0.435 119 L N 1.535 122.637 121.223 -0.201 0.000 2.051 119 L HA -0.068 4.272 4.340 0.001 0.000 0.214 119 L C 2.436 179.238 176.870 -0.112 0.000 1.076 119 L CA 2.133 56.808 54.840 -0.275 0.000 0.758 119 L CB -1.227 40.544 42.059 -0.479 0.000 0.890 119 L HN 0.318 nan 8.230 nan 0.000 0.433 120 G N -1.388 107.410 108.800 -0.004 0.000 2.552 120 G HA2 -0.238 3.723 3.960 0.001 0.000 0.216 120 G HA3 -0.238 3.723 3.960 0.001 0.000 0.216 120 G C 1.541 176.510 174.900 0.115 0.000 1.240 120 G CA 0.655 45.793 45.100 0.063 0.000 0.796 120 G HN 0.590 nan 8.290 nan 0.000 0.568 121 G N 0.292 109.191 108.800 0.166 0.000 2.475 121 G HA2 -0.168 3.793 3.960 0.001 0.000 0.220 121 G HA3 -0.168 3.793 3.960 0.001 0.000 0.220 121 G C 1.699 176.790 174.900 0.318 0.000 1.125 121 G CA 1.342 46.605 45.100 0.273 0.000 0.755 121 G HN 0.423 nan 8.290 nan 0.000 0.565 122 E N 0.261 120.588 120.200 0.213 0.000 2.051 122 E HA 0.013 4.364 4.350 0.001 0.000 0.189 122 E C 2.681 179.441 176.600 0.266 0.000 0.979 122 E CA 0.252 56.773 56.400 0.202 0.000 0.803 122 E CB -0.222 29.560 29.700 0.137 0.000 0.761 122 E HN 0.491 nan 8.360 nan 0.000 0.451 123 I N 1.550 122.234 120.570 0.190 0.000 2.151 123 I HA -0.314 3.856 4.170 0.001 0.000 0.243 123 I C 2.547 178.807 176.117 0.238 0.000 1.080 123 I CA 1.211 62.647 61.300 0.227 0.000 1.339 123 I CB -0.374 37.726 38.000 0.168 0.000 1.039 123 I HN 0.011 nan 8.210 nan 0.000 0.409 124 A N 0.932 123.872 122.820 0.200 0.000 1.859 124 A HA -0.269 4.052 4.320 0.001 0.000 0.217 124 A C 2.370 180.067 177.584 0.188 0.000 1.198 124 A CA 2.136 54.282 52.037 0.182 0.000 0.629 124 A CB -1.070 18.038 19.000 0.180 0.000 0.830 124 A HN 0.506 nan 8.150 nan 0.000 0.446 125 L N -1.836 119.515 121.223 0.213 0.000 1.989 125 L HA -0.204 4.136 4.340 0.001 0.000 0.211 125 L C 2.460 179.353 176.870 0.038 0.000 1.071 125 L CA 2.225 57.138 54.840 0.121 0.000 0.749 125 L CB -0.447 41.538 42.059 -0.124 0.000 0.890 125 L HN 0.588 nan 8.230 nan 0.000 0.431 126 W N 0.120 121.465 121.300 0.076 0.000 2.392 126 W HA -0.147 4.514 4.660 0.001 0.000 0.279 126 W C 2.808 179.382 176.519 0.092 0.000 1.225 126 W CA 1.228 58.614 57.345 0.068 0.000 1.233 126 W CB -0.430 29.043 29.460 0.022 0.000 1.122 126 W HN 0.163 nan 8.180 nan 0.000 0.561 127 S N 0.692 116.560 115.700 0.280 0.000 2.353 127 S HA -0.222 4.248 4.470 0.001 0.000 0.222 127 S C 1.849 176.513 174.600 0.106 0.000 1.035 127 S CA 1.471 59.780 58.200 0.181 0.000 1.025 127 S CB -0.768 62.514 63.200 0.136 0.000 0.902 127 S HN 0.198 nan 8.310 nan 0.000 0.440 128 L N 0.993 122.244 121.223 0.047 0.000 2.081 128 L HA -0.146 4.195 4.340 0.001 0.000 0.212 128 L C 2.339 179.241 176.870 0.053 0.000 1.080 128 L CA 1.038 55.880 54.840 0.004 0.000 0.754 128 L CB -0.790 41.317 42.059 0.080 0.000 0.893 128 L HN 0.227 nan 8.230 nan 0.000 0.433 129 V N -0.802 119.132 119.914 0.033 0.000 2.270 129 V HA -0.232 3.889 4.120 0.001 0.000 0.245 129 V C 2.433 178.560 176.094 0.055 0.000 1.043 129 V CA 1.440 63.727 62.300 -0.023 0.000 1.014 129 V CB -0.119 31.668 31.823 -0.060 0.000 0.645 129 V HN 0.163 nan 8.190 nan 0.000 0.447 130 V N -0.175 119.842 119.914 0.172 0.000 2.287 130 V HA -0.279 3.842 4.120 0.001 0.000 0.248 130 V C 2.450 178.570 176.094 0.042 0.000 1.053 130 V CA 2.166 64.547 62.300 0.135 0.000 1.027 130 V CB -0.681 31.270 31.823 0.214 0.000 0.646 130 V HN 0.516 nan 8.190 nan 0.000 0.447 131 L N 0.830 122.093 121.223 0.065 0.000 2.051 131 L HA -0.226 4.114 4.340 0.001 0.000 0.214 131 L C 2.407 179.268 176.870 -0.014 0.000 1.076 131 L CA 2.600 57.477 54.840 0.062 0.000 0.758 131 L CB -1.045 41.103 42.059 0.148 0.000 0.890 131 L HN 0.268 nan 8.230 nan 0.000 0.433 132 A N -0.419 122.342 122.820 -0.098 0.000 1.873 132 A HA -0.134 4.186 4.320 0.001 0.000 0.215 132 A C 2.165 179.590 177.584 -0.265 0.000 1.186 132 A CA 1.700 53.486 52.037 -0.420 0.000 0.616 132 A CB -0.681 17.898 19.000 -0.701 0.000 0.823 132 A HN 0.465 nan 8.150 nan 0.000 0.442 133 I N 0.109 120.587 120.570 -0.153 0.000 2.151 133 I HA -0.294 3.876 4.170 0.001 0.000 0.243 133 I C 2.341 178.407 176.117 -0.086 0.000 1.080 133 I CA 1.989 63.247 61.300 -0.070 0.000 1.339 133 I CB -1.645 36.310 38.000 -0.075 0.000 1.039 133 I HN 0.482 nan 8.210 nan 0.000 0.409 134 E N 0.872 120.961 120.200 -0.185 0.000 2.017 134 E HA -0.207 4.144 4.350 0.001 0.000 0.193 134 E C 2.377 178.785 176.600 -0.320 0.000 0.997 134 E CA 1.196 57.355 56.400 -0.402 0.000 0.804 134 E CB -0.157 29.224 29.700 -0.533 0.000 0.757 134 E HN 0.415 nan 8.360 nan 0.000 0.448 135 R N -0.141 120.252 120.500 -0.178 0.000 2.117 135 R HA -0.212 4.128 4.340 0.001 0.000 0.243 135 R C 2.386 178.648 176.300 -0.063 0.000 1.143 135 R CA 1.723 57.771 56.100 -0.087 0.000 0.968 135 R CB -0.476 29.844 30.300 0.034 0.000 0.863 135 R HN 0.311 nan 8.270 nan 0.000 0.444 136 Y N 0.908 121.095 120.300 -0.189 0.000 2.145 136 Y HA -0.202 4.348 4.550 0.001 0.000 0.286 136 Y C 2.010 177.831 175.900 -0.130 0.000 1.145 136 Y CA 1.273 59.283 58.100 -0.150 0.000 1.148 136 Y CB -0.481 37.882 38.460 -0.162 0.000 0.981 136 Y HN -0.228 nan 8.280 nan 0.000 0.507 137 V N 0.456 120.130 119.914 -0.400 0.000 2.287 137 V HA -0.317 3.804 4.120 0.001 0.000 0.248 137 V C 2.653 178.549 176.094 -0.329 0.000 1.053 137 V CA 2.128 64.132 62.300 -0.493 0.000 1.027 137 V CB -1.042 30.558 31.823 -0.372 0.000 0.646 137 V HN 0.585 nan 8.190 nan 0.000 0.447 138 V N -1.702 118.082 119.914 -0.217 0.000 2.488 138 V HA -0.066 4.055 4.120 0.001 0.000 0.246 138 V C 2.092 178.131 176.094 -0.091 0.000 1.046 138 V CA 1.935 64.179 62.300 -0.093 0.000 1.053 138 V CB -0.007 31.786 31.823 -0.051 0.000 0.679 138 V HN 0.265 nan 8.190 nan 0.000 0.458 139 V N -0.305 119.542 119.914 -0.113 0.000 2.379 139 V HA -0.133 3.988 4.120 0.001 0.000 0.243 139 V C 2.695 178.725 176.094 -0.107 0.000 1.035 139 V CA 2.100 64.355 62.300 -0.075 0.000 1.035 139 V CB -0.708 31.098 31.823 -0.029 0.000 0.673 139 V HN 0.653 nan 8.190 nan 0.000 0.457 140 C N -0.833 118.345 119.300 -0.203 0.000 2.500 140 C HA 0.130 4.590 4.460 0.001 0.000 0.273 140 C C 1.433 176.284 174.990 -0.232 0.000 1.428 140 C CA -0.492 58.396 59.018 -0.217 0.000 1.766 140 C CB -1.404 26.147 27.740 -0.315 0.000 1.817 140 C HN 0.602 nan 8.230 nan 0.000 0.543 141 K N -0.039 120.211 120.400 -0.250 0.000 3.490 141 K HA -0.179 4.141 4.320 0.001 0.000 0.273 141 K C -1.786 174.707 176.600 -0.177 0.000 0.916 141 K CA 0.396 56.582 56.287 -0.168 0.000 0.718 141 K CB -0.415 32.041 32.500 -0.073 0.000 1.477 141 K HN 0.481 nan 8.250 nan 0.000 0.452 142 P HA -0.096 nan 4.420 nan 0.000 0.245 142 P C -0.006 177.216 177.300 -0.130 0.000 1.212 142 P CA 0.889 63.875 63.100 -0.189 0.000 0.774 142 P CB 0.347 31.907 31.700 -0.234 0.000 0.999 143 M N -0.852 118.666 119.600 -0.136 0.000 2.662 143 M HA 0.209 4.690 4.480 0.001 0.000 0.310 143 M C 1.718 178.016 176.300 -0.003 0.000 1.204 143 M CA -0.573 54.678 55.300 -0.082 0.000 0.891 143 M CB 2.236 34.741 32.600 -0.157 0.000 1.732 143 M HN -0.271 nan 8.290 nan 0.000 0.467 144 S N 1.107 116.817 115.700 0.017 0.000 2.378 144 S HA -0.129 4.341 4.470 0.001 0.000 0.221 144 S C 0.797 175.426 174.600 0.049 0.000 1.037 144 S CA 1.509 59.726 58.200 0.028 0.000 1.069 144 S CB -0.229 62.987 63.200 0.027 0.000 1.006 144 S HN 0.822 nan 8.310 nan 0.000 0.423 145 N N 0.373 119.120 118.700 0.079 0.000 2.750 145 N HA 0.381 5.121 4.740 0.001 0.000 0.253 145 N C -1.978 173.604 175.510 0.119 0.000 1.408 145 N CA -0.560 52.535 53.050 0.075 0.000 0.780 145 N CB 0.460 38.971 38.487 0.041 0.000 1.191 145 N HN 0.423 nan 8.380 nan 0.000 0.511 146 F N 1.445 121.380 119.950 -0.026 0.000 2.508 146 F HA 0.572 5.100 4.527 0.001 0.000 0.325 146 F C -0.382 175.408 175.800 -0.016 0.000 1.090 146 F CA -0.854 57.126 58.000 -0.033 0.000 0.945 146 F CB 1.456 40.414 39.000 -0.071 0.000 1.156 146 F HN 0.076 nan 8.300 nan 0.000 0.463 147 R N 6.553 126.646 120.500 -0.678 0.000 2.473 147 R HA 0.251 4.591 4.340 0.001 0.000 0.303 147 R C -1.671 174.315 176.300 -0.523 0.000 1.002 147 R CA -0.724 55.157 56.100 -0.365 0.000 0.884 147 R CB 0.858 31.049 30.300 -0.183 0.000 1.173 147 R HN 0.726 nan 8.270 nan 0.000 0.464 148 F N 3.354 123.143 119.950 -0.268 0.000 2.578 148 F HA 0.361 4.889 4.527 0.001 0.000 0.381 148 F C 0.335 176.174 175.800 0.066 0.000 1.069 148 F CA 1.342 59.334 58.000 -0.013 0.000 1.231 148 F CB 0.761 39.854 39.000 0.155 0.000 1.086 148 F HN 0.641 nan 8.300 nan 0.000 0.564 149 G N 4.390 112.992 108.800 -0.331 0.000 2.921 149 G HA2 0.176 4.136 3.960 0.001 0.000 0.291 149 G HA3 0.176 4.136 3.960 0.001 0.000 0.291 149 G C 0.115 174.595 174.900 -0.700 0.000 1.370 149 G CA -0.205 44.617 45.100 -0.463 0.000 0.847 149 G HN 0.593 nan 8.290 nan 0.000 0.532 150 E N -0.345 119.558 120.200 -0.495 0.000 2.048 150 E HA -0.256 4.094 4.350 0.001 0.000 0.202 150 E C 2.223 178.571 176.600 -0.419 0.000 1.021 150 E CA 2.061 58.197 56.400 -0.440 0.000 0.825 150 E CB -0.099 29.477 29.700 -0.208 0.000 0.756 150 E HN 0.401 nan 8.360 nan 0.000 0.454 151 N N 0.336 118.774 118.700 -0.437 0.000 2.023 151 N HA -0.238 4.502 4.740 0.001 0.000 0.200 151 N C 1.671 176.953 175.510 -0.380 0.000 1.048 151 N CA 1.913 54.720 53.050 -0.405 0.000 0.872 151 N CB -1.206 36.977 38.487 -0.508 0.000 1.070 151 N HN 0.416 nan 8.380 nan 0.000 0.441 152 H N 0.950 119.845 119.070 -0.291 0.000 2.255 152 H HA -0.160 4.397 4.556 0.001 0.000 0.290 152 H C 2.111 177.309 175.328 -0.216 0.000 1.087 152 H CA 1.692 57.596 56.048 -0.239 0.000 1.213 152 H CB -1.135 28.403 29.762 -0.373 0.000 1.349 152 H HN 0.338 nan 8.280 nan 0.000 0.487 153 A N 1.421 123.973 122.820 -0.447 0.000 1.929 153 A HA -0.247 4.073 4.320 0.001 0.000 0.221 153 A C 2.832 180.439 177.584 0.038 0.000 1.211 153 A CA 2.419 54.363 52.037 -0.154 0.000 0.657 153 A CB -1.132 17.487 19.000 -0.635 0.000 0.827 153 A HN 0.389 nan 8.150 nan 0.000 0.462 154 I N -1.260 119.302 120.570 -0.013 0.000 2.133 154 I HA -0.285 3.886 4.170 0.001 0.000 0.238 154 I C 2.680 178.792 176.117 -0.008 0.000 1.074 154 I CA 1.315 62.635 61.300 0.033 0.000 1.342 154 I CB -0.473 37.538 38.000 0.018 0.000 1.053 154 I HN 0.286 nan 8.210 nan 0.000 0.404 155 M N 0.768 120.372 119.600 0.007 0.000 2.270 155 M HA -0.284 4.197 4.480 0.001 0.000 0.254 155 M C 2.433 178.767 176.300 0.057 0.000 1.072 155 M CA 2.426 57.748 55.300 0.036 0.000 1.077 155 M CB -2.362 30.281 32.600 0.073 0.000 1.288 155 M HN 0.438 nan 8.290 nan 0.000 0.424 156 G N -0.301 108.557 108.800 0.097 0.000 2.556 156 G HA2 -0.180 3.781 3.960 0.001 0.000 0.220 156 G HA3 -0.180 3.781 3.960 0.001 0.000 0.220 156 G C 1.666 176.608 174.900 0.070 0.000 1.156 156 G CA 1.579 46.758 45.100 0.132 0.000 0.766 156 G HN 0.402 nan 8.290 nan 0.000 0.583 157 V N 1.342 121.216 119.914 -0.068 0.000 2.323 157 V HA -0.044 4.077 4.120 0.001 0.000 0.244 157 V C 3.325 179.008 176.094 -0.685 0.000 1.041 157 V CA 1.913 64.012 62.300 -0.335 0.000 1.025 157 V CB -0.867 30.734 31.823 -0.371 0.000 0.656 157 V HN 0.513 nan 8.190 nan 0.000 0.451 158 A N -0.200 122.315 122.820 -0.509 0.000 1.917 158 A HA -0.300 4.020 4.320 0.001 0.000 0.219 158 A C 2.128 179.635 177.584 -0.129 0.000 1.182 158 A CA 2.327 54.146 52.037 -0.364 0.000 0.633 158 A CB -0.824 18.111 19.000 -0.109 0.000 0.819 158 A HN 0.536 nan 8.150 nan 0.000 0.448 159 F N 1.929 121.774 119.950 -0.175 0.000 2.126 159 F HA -0.214 4.313 4.527 0.001 0.000 0.299 159 F C 2.769 178.483 175.800 -0.144 0.000 1.096 159 F CA 2.527 60.449 58.000 -0.130 0.000 1.255 159 F CB -0.715 38.225 39.000 -0.099 0.000 0.997 159 F HN 0.362 nan 8.300 nan 0.000 0.479 160 T N -2.609 111.877 114.554 -0.113 0.000 2.881 160 T HA -0.235 4.116 4.350 0.001 0.000 0.270 160 T C 1.818 176.525 174.700 0.011 0.000 1.068 160 T CA 1.336 63.387 62.100 -0.082 0.000 1.131 160 T CB -0.903 68.044 68.868 0.131 0.000 0.871 160 T HN 0.418 nan 8.240 nan 0.000 0.479 161 W N 1.196 122.434 121.300 -0.104 0.000 2.409 161 W HA 0.196 4.856 4.660 0.001 0.000 0.299 161 W C 2.527 178.961 176.519 -0.142 0.000 1.203 161 W CA -0.603 56.688 57.345 -0.089 0.000 1.298 161 W CB -1.292 28.154 29.460 -0.023 0.000 1.127 161 W HN 0.159 nan 8.180 nan 0.000 0.528 162 V N 0.622 120.553 119.914 0.029 0.000 2.343 162 V HA -0.329 3.792 4.120 0.001 0.000 0.247 162 V C 2.376 178.339 176.094 -0.219 0.000 1.051 162 V CA 1.613 63.865 62.300 -0.080 0.000 1.036 162 V CB -0.897 30.855 31.823 -0.119 0.000 0.654 162 V HN 0.014 nan 8.190 nan 0.000 0.451 163 M N 0.074 119.359 119.600 -0.524 0.000 2.159 163 M HA -0.090 4.391 4.480 0.001 0.000 0.263 163 M C 2.318 178.511 176.300 -0.178 0.000 1.063 163 M CA 2.126 57.050 55.300 -0.626 0.000 1.110 163 M CB -1.534 30.078 32.600 -1.648 0.000 1.374 163 M HN 0.418 nan 8.290 nan 0.000 0.411 164 A N -0.087 122.669 122.820 -0.107 0.000 1.898 164 A HA -0.055 4.266 4.320 0.001 0.000 0.214 164 A C 2.095 179.656 177.584 -0.040 0.000 1.183 164 A CA 0.852 52.886 52.037 -0.005 0.000 0.622 164 A CB -0.569 18.445 19.000 0.023 0.000 0.824 164 A HN 0.325 nan 8.150 nan 0.000 0.444 165 L N -0.067 121.145 121.223 -0.018 0.000 2.013 165 L HA -0.189 4.152 4.340 0.001 0.000 0.212 165 L C 2.890 179.806 176.870 0.076 0.000 1.073 165 L CA 2.058 56.913 54.840 0.026 0.000 0.753 165 L CB -1.647 40.458 42.059 0.077 0.000 0.890 165 L HN 0.442 nan 8.230 nan 0.000 0.432 166 A N -2.203 120.670 122.820 0.088 0.000 2.234 166 A HA -0.229 4.092 4.320 0.001 0.000 0.216 166 A C 2.449 180.187 177.584 0.256 0.000 1.167 166 A CA 1.575 53.724 52.037 0.187 0.000 0.698 166 A CB -0.792 18.323 19.000 0.191 0.000 0.779 166 A HN 0.614 nan 8.150 nan 0.000 0.475 167 C N -3.183 116.185 119.300 0.114 0.000 2.553 167 C HA 0.601 5.061 4.460 0.001 0.000 0.447 167 C C 2.728 177.783 174.990 0.108 0.000 1.351 167 C CA 0.951 59.988 59.018 0.032 0.000 2.354 167 C CB -0.408 27.107 27.740 -0.374 0.000 2.905 167 C HN 0.614 nan 8.230 nan 0.000 0.554 168 A N 0.491 123.314 122.820 0.006 0.000 2.081 168 A HA 0.479 4.800 4.320 0.001 0.000 0.214 168 A C 2.271 179.940 177.584 0.141 0.000 1.158 168 A CA 1.484 53.506 52.037 -0.024 0.000 0.724 168 A CB -0.687 18.041 19.000 -0.453 0.000 0.826 168 A HN 0.778 nan 8.150 nan 0.000 0.463 169 A N 0.871 123.797 122.820 0.177 0.000 1.840 169 A HA 0.078 4.399 4.320 0.001 0.000 0.214 169 A C 0.176 177.888 177.584 0.213 0.000 1.198 169 A CA 1.529 53.744 52.037 0.296 0.000 0.608 169 A CB -1.587 17.559 19.000 0.242 0.000 0.839 169 A HN 0.386 nan 8.150 nan 0.000 0.443 170 P HA -0.156 nan 4.420 nan 0.000 0.216 170 P C -1.453 175.852 177.300 0.009 0.000 1.157 170 P CA 2.128 65.332 63.100 0.174 0.000 0.880 170 P CB -1.037 30.873 31.700 0.351 0.000 0.791 171 P HA -0.076 nan 4.420 nan 0.000 0.229 171 P C 1.176 178.418 177.300 -0.096 0.000 1.150 171 P CA 1.059 63.920 63.100 -0.398 0.000 0.765 171 P CB -0.551 30.614 31.700 -0.891 0.000 0.783 172 L N -1.380 119.902 121.223 0.099 0.000 2.375 172 L HA 0.038 4.379 4.340 0.001 0.000 0.215 172 L C 1.342 178.260 176.870 0.081 0.000 1.108 172 L CA 0.765 55.699 54.840 0.157 0.000 0.830 172 L CB -0.009 42.157 42.059 0.178 0.000 0.959 172 L HN -0.077 nan 8.230 nan 0.000 0.457 173 V N -4.033 115.921 119.914 0.066 0.000 2.841 173 V HA 0.713 4.833 4.120 0.001 0.000 0.363 173 V C 0.553 176.676 176.094 0.050 0.000 1.330 173 V CA 0.183 62.515 62.300 0.053 0.000 1.207 173 V CB 0.148 32.002 31.823 0.052 0.000 1.318 173 V HN 0.340 nan 8.190 nan 0.000 0.603 174 G N -0.500 108.330 108.800 0.050 0.000 2.796 174 G HA2 -0.231 3.729 3.960 0.001 0.000 0.198 174 G HA3 -0.231 3.729 3.960 0.001 0.000 0.198 174 G C -0.358 174.614 174.900 0.120 0.000 1.062 174 G CA -0.056 45.081 45.100 0.061 0.000 0.752 174 G HN 0.579 nan 8.290 nan 0.000 0.487 175 W N 2.963 124.183 121.300 -0.132 0.000 2.387 175 W HA 0.660 5.321 4.660 0.001 0.000 0.310 175 W C 1.008 177.243 176.519 -0.473 0.000 1.181 175 W CA 0.237 57.466 57.345 -0.193 0.000 1.333 175 W CB 0.422 29.821 29.460 -0.103 0.000 1.286 175 W HN 1.055 nan 8.180 nan 0.000 0.455 176 S N 2.865 118.399 115.700 -0.276 0.000 3.330 176 S HA -0.286 4.185 4.470 0.001 0.000 0.630 176 S C 0.114 174.509 174.600 -0.341 0.000 2.776 176 S CA 1.600 59.521 58.200 -0.465 0.000 3.494 176 S CB -0.776 61.783 63.200 -1.069 0.000 0.291 176 S HN 0.843 nan 8.310 nan 0.000 1.451 177 R N -1.459 118.767 120.500 -0.456 0.000 2.829 177 R HA 0.514 4.855 4.340 0.001 0.000 0.283 177 R C -2.184 173.860 176.300 -0.427 0.000 1.013 177 R CA -0.613 55.301 56.100 -0.311 0.000 0.848 177 R CB 0.308 30.489 30.300 -0.197 0.000 1.291 177 R HN 0.561 nan 8.270 nan 0.000 0.496 178 Y N 1.879 122.149 120.300 -0.049 0.000 2.468 178 Y HA 0.712 5.262 4.550 0.001 0.000 0.342 178 Y C 0.211 176.117 175.900 0.009 0.000 1.021 178 Y CA -0.521 57.574 58.100 -0.008 0.000 1.079 178 Y CB 1.889 40.369 38.460 0.033 0.000 1.226 178 Y HN 0.483 nan 8.280 nan 0.000 0.460 179 I N -0.819 119.868 120.570 0.194 0.000 2.882 179 I HA 0.557 4.727 4.170 0.001 0.000 0.298 179 I C -3.281 172.902 176.117 0.110 0.000 1.462 179 I CA -2.841 58.548 61.300 0.149 0.000 1.000 179 I CB 2.492 40.551 38.000 0.099 0.000 1.340 179 I HN 0.228 nan 8.210 nan 0.000 0.462 180 P HA 0.080 nan 4.420 nan 0.000 0.265 180 P C -1.161 176.215 177.300 0.127 0.000 1.187 180 P CA 0.325 63.414 63.100 -0.018 0.000 0.766 180 P CB 0.432 32.049 31.700 -0.139 0.000 0.820 181 E N 1.716 122.004 120.200 0.147 0.000 2.334 181 E HA 0.499 4.849 4.350 0.001 0.000 0.256 181 E C 0.841 177.495 176.600 0.090 0.000 0.958 181 E CA -0.704 55.797 56.400 0.168 0.000 0.821 181 E CB 0.587 30.413 29.700 0.211 0.000 1.269 181 E HN 0.459 nan 8.360 nan 0.000 0.413 182 G N 1.433 110.248 108.800 0.025 0.000 2.693 182 G HA2 -0.410 3.550 3.960 0.001 0.000 0.354 182 G HA3 -0.410 3.550 3.960 0.001 0.000 0.354 182 G C 0.924 175.829 174.900 0.008 0.000 1.207 182 G CA 1.414 46.521 45.100 0.013 0.000 0.958 182 G HN 0.631 nan 8.290 nan 0.000 0.560 183 M N 1.206 120.784 119.600 -0.036 0.000 2.722 183 M HA 0.064 4.545 4.480 0.001 0.000 0.238 183 M C 1.221 177.558 176.300 0.061 0.000 1.098 183 M CA 1.422 56.669 55.300 -0.089 0.000 1.062 183 M CB 0.007 32.390 32.600 -0.362 0.000 1.573 183 M HN 0.523 nan 8.290 nan 0.000 0.531 184 Q N -2.973 116.871 119.800 0.073 0.000 2.362 184 Q HA -0.253 4.088 4.340 0.001 0.000 0.220 184 Q C 1.143 177.246 176.000 0.172 0.000 0.713 184 Q CA 1.258 57.110 55.803 0.082 0.000 1.345 184 Q CB -2.815 25.935 28.738 0.020 0.000 1.570 184 Q HN 0.629 nan 8.270 nan 0.000 0.701 185 C N 0.282 119.719 119.300 0.228 0.000 2.504 185 C HA 0.123 4.584 4.460 0.001 0.000 0.279 185 C C 1.582 176.843 174.990 0.452 0.000 1.358 185 C CA 0.702 59.918 59.018 0.329 0.000 1.747 185 C CB -0.201 27.710 27.740 0.285 0.000 2.037 185 C HN 0.643 nan 8.230 nan 0.000 0.503 186 S N -0.998 114.889 115.700 0.312 0.000 2.621 186 S HA 0.646 5.117 4.470 0.001 0.000 0.302 186 S C -0.907 173.783 174.600 0.151 0.000 1.093 186 S CA -0.582 57.809 58.200 0.318 0.000 1.017 186 S CB 1.011 64.392 63.200 0.302 0.000 1.077 186 S HN 0.389 nan 8.310 nan 0.000 0.517 187 c N 1.339 119.996 118.600 0.096 0.000 2.355 187 c HA 0.978 5.549 4.570 0.001 0.000 0.332 187 c C 0.921 175.139 174.090 0.213 0.000 1.255 187 c CA -0.021 56.329 56.329 0.035 0.000 1.792 187 c CB 0.467 42.874 42.510 -0.171 0.000 2.300 187 c HN 1.184 nan 8.230 nan 0.000 0.515 188 G N 1.667 110.656 108.800 0.314 0.000 2.727 188 G HA2 0.632 4.592 3.960 0.001 0.000 0.289 188 G HA3 0.632 4.592 3.960 0.001 0.000 0.289 188 G C -0.935 174.217 174.900 0.420 0.000 1.418 188 G CA -0.690 44.671 45.100 0.435 0.000 0.818 188 G HN 0.700 nan 8.290 nan 0.000 0.486 189 I N 0.676 121.442 120.570 0.327 0.000 2.815 189 I HA -0.002 4.168 4.170 0.001 0.000 0.291 189 I C -0.115 176.032 176.117 0.051 0.000 1.209 189 I CA 0.164 61.499 61.300 0.058 0.000 1.431 189 I CB 0.845 38.934 38.000 0.149 0.000 1.351 189 I HN 0.354 nan 8.210 nan 0.000 0.585 190 D N 6.498 126.778 120.400 -0.200 0.000 2.411 190 D HA 0.074 4.715 4.640 0.001 0.000 0.225 190 D C -0.338 175.723 176.300 -0.398 0.000 1.156 190 D CA -0.187 53.504 54.000 -0.515 0.000 0.874 190 D CB 0.217 40.718 40.800 -0.500 0.000 1.034 190 D HN 0.355 nan 8.370 nan 0.000 0.502 191 Y N 2.401 122.504 120.300 -0.329 0.000 2.713 191 Y HA 0.309 4.859 4.550 0.001 0.000 0.269 191 Y C -0.840 175.092 175.900 0.054 0.000 1.106 191 Y CA -0.989 57.104 58.100 -0.012 0.000 1.174 191 Y CB -0.783 37.788 38.460 0.186 0.000 1.186 191 Y HN 0.233 nan 8.280 nan 0.000 0.555 192 Y N -2.357 117.788 120.300 -0.257 0.000 2.926 192 Y HA 0.600 5.150 4.550 0.001 0.000 0.258 192 Y C -0.766 174.916 175.900 -0.364 0.000 1.110 192 Y CA -1.057 56.845 58.100 -0.330 0.000 1.224 192 Y CB -0.126 38.002 38.460 -0.553 0.000 1.276 192 Y HN -0.032 nan 8.280 nan 0.000 0.595 193 T N 2.646 116.961 114.554 -0.398 0.000 2.949 193 T HA 0.285 4.635 4.350 0.001 0.000 0.300 193 T C -2.556 172.062 174.700 -0.136 0.000 0.988 193 T CA -1.467 60.451 62.100 -0.303 0.000 0.993 193 T CB 2.095 70.742 68.868 -0.369 0.000 0.984 193 T HN -0.199 nan 8.240 nan 0.000 0.442 194 P HA -0.075 nan 4.420 nan 0.000 0.249 194 P C 0.389 177.684 177.300 -0.009 0.000 1.227 194 P CA 0.192 63.260 63.100 -0.054 0.000 0.753 194 P CB -0.482 31.177 31.700 -0.068 0.000 0.966 195 H N 1.398 120.409 119.070 -0.098 0.000 3.232 195 H HA -0.106 4.450 4.556 0.001 0.000 0.276 195 H C 0.836 176.141 175.328 -0.038 0.000 0.882 195 H CA 1.030 57.034 56.048 -0.073 0.000 1.415 195 H CB 0.506 30.211 29.762 -0.096 0.000 1.405 195 H HN 0.316 nan 8.280 nan 0.000 0.543 196 E N 3.338 123.355 120.200 -0.305 0.000 2.340 196 E HA -0.079 4.272 4.350 0.001 0.000 0.198 196 E C 1.409 177.908 176.600 -0.168 0.000 0.961 196 E CA 0.041 56.343 56.400 -0.164 0.000 0.905 196 E CB 0.317 29.947 29.700 -0.117 0.000 0.884 196 E HN 0.718 nan 8.360 nan 0.000 0.491 197 E N 1.415 121.433 120.200 -0.304 0.000 2.533 197 E HA -0.101 4.250 4.350 0.001 0.000 0.201 197 E C 1.074 177.634 176.600 -0.067 0.000 1.097 197 E CA 1.078 57.374 56.400 -0.173 0.000 0.887 197 E CB -0.265 29.328 29.700 -0.178 0.000 0.855 197 E HN 0.240 nan 8.360 nan 0.000 0.540 198 T N -2.853 111.685 114.554 -0.027 0.000 3.087 198 T HA 0.117 4.468 4.350 0.001 0.000 0.283 198 T C -0.047 174.758 174.700 0.175 0.000 0.956 198 T CA -0.113 62.047 62.100 0.100 0.000 0.894 198 T CB -0.411 68.560 68.868 0.171 0.000 1.160 198 T HN 0.141 nan 8.240 nan 0.000 0.532 199 N N 2.361 121.140 118.700 0.132 0.000 2.714 199 N HA -0.173 4.567 4.740 0.001 0.000 0.253 199 N C 0.150 175.804 175.510 0.239 0.000 1.024 199 N CA 0.535 53.711 53.050 0.208 0.000 0.726 199 N CB -1.780 36.898 38.487 0.319 0.000 0.908 199 N HN 0.309 nan 8.380 nan 0.000 0.542 200 N N 0.303 119.083 118.700 0.133 0.000 2.348 200 N HA -0.149 4.592 4.740 0.001 0.000 0.185 200 N C 1.532 177.143 175.510 0.169 0.000 1.019 200 N CA 1.137 54.245 53.050 0.097 0.000 0.880 200 N CB 0.067 38.570 38.487 0.026 0.000 0.965 200 N HN 0.647 nan 8.380 nan 0.000 0.437 201 E N 0.210 120.521 120.200 0.185 0.000 2.004 201 E HA -0.130 4.221 4.350 0.001 0.000 0.192 201 E C 1.885 178.666 176.600 0.302 0.000 0.987 201 E CA 1.423 57.972 56.400 0.249 0.000 0.822 201 E CB -0.036 29.776 29.700 0.186 0.000 0.779 201 E HN 0.396 nan 8.360 nan 0.000 0.458 202 S N 0.465 116.358 115.700 0.321 0.000 2.392 202 S HA -0.262 4.209 4.470 0.001 0.000 0.232 202 S C 1.949 176.755 174.600 0.344 0.000 1.041 202 S CA 1.497 59.921 58.200 0.373 0.000 1.026 202 S CB -0.828 62.648 63.200 0.460 0.000 0.845 202 S HN 0.435 nan 8.310 nan 0.000 0.465 203 F N 2.215 122.188 119.950 0.039 0.000 2.234 203 F HA 0.023 4.550 4.527 0.001 0.000 0.299 203 F C 2.170 177.894 175.800 -0.127 0.000 1.087 203 F CA 1.143 58.847 58.000 -0.493 0.000 1.340 203 F CB -0.214 38.166 39.000 -1.034 0.000 1.031 203 F HN 0.084 nan 8.300 nan 0.000 0.500 204 V N 0.754 120.728 119.914 0.099 0.000 2.548 204 V HA -0.274 3.846 4.120 0.001 0.000 0.249 204 V C 2.341 178.431 176.094 -0.007 0.000 1.055 204 V CA 1.718 64.061 62.300 0.071 0.000 1.065 204 V CB -0.484 31.461 31.823 0.203 0.000 0.681 204 V HN 0.348 nan 8.190 nan 0.000 0.462 205 I N -0.571 120.005 120.570 0.009 0.000 2.163 205 I HA -0.269 3.902 4.170 0.001 0.000 0.240 205 I C 2.503 178.660 176.117 0.067 0.000 1.081 205 I CA 2.159 63.456 61.300 -0.005 0.000 1.353 205 I CB -0.629 37.382 38.000 0.017 0.000 1.054 205 I HN 0.395 nan 8.210 nan 0.000 0.407 206 Y N 1.577 121.834 120.300 -0.072 0.000 2.151 206 Y HA -0.311 4.240 4.550 0.001 0.000 0.284 206 Y C 2.631 178.446 175.900 -0.142 0.000 1.166 206 Y CA 1.799 59.840 58.100 -0.098 0.000 1.163 206 Y CB -0.178 38.168 38.460 -0.190 0.000 0.974 206 Y HN 0.024 nan 8.280 nan 0.000 0.511 207 M N -1.192 118.163 119.600 -0.408 0.000 2.099 207 M HA -0.161 4.319 4.480 0.001 0.000 0.262 207 M C 2.207 178.435 176.300 -0.120 0.000 1.067 207 M CA 1.565 56.638 55.300 -0.378 0.000 1.124 207 M CB -1.173 31.201 32.600 -0.376 0.000 1.353 207 M HN 0.471 nan 8.290 nan 0.000 0.410 208 F N 0.915 120.773 119.950 -0.153 0.000 2.069 208 F HA -0.204 4.323 4.527 0.001 0.000 0.298 208 F C 2.190 178.002 175.800 0.020 0.000 1.113 208 F CA 1.605 59.585 58.000 -0.033 0.000 1.214 208 F CB -0.459 38.516 39.000 -0.042 0.000 0.978 208 F HN -0.169 nan 8.300 nan 0.000 0.474 209 V N -0.696 119.253 119.914 0.058 0.000 2.244 209 V HA -0.261 3.859 4.120 0.001 0.000 0.244 209 V C 2.234 178.221 176.094 -0.178 0.000 1.042 209 V CA 1.816 64.090 62.300 -0.043 0.000 1.006 209 V CB -0.705 31.137 31.823 0.031 0.000 0.641 209 V HN 0.237 nan 8.190 nan 0.000 0.446 210 V N -0.773 118.975 119.914 -0.276 0.000 2.951 210 V HA -0.042 4.079 4.120 0.001 0.000 0.255 210 V C 1.692 177.514 176.094 -0.454 0.000 1.088 210 V CA 1.248 63.316 62.300 -0.387 0.000 1.109 210 V CB -0.635 30.831 31.823 -0.594 0.000 0.724 210 V HN 0.655 nan 8.190 nan 0.000 0.471 211 H N -3.021 115.904 119.070 -0.241 0.000 2.674 211 H HA 0.238 4.794 4.556 0.001 0.000 0.274 211 H C 1.166 176.319 175.328 -0.291 0.000 1.121 211 H CA 0.196 56.123 56.048 -0.202 0.000 1.132 211 H CB 1.083 30.732 29.762 -0.188 0.000 1.606 211 H HN 0.481 nan 8.280 nan 0.000 0.558 212 F N 0.248 119.978 119.950 -0.366 0.000 2.102 212 F HA 0.109 4.636 4.527 0.001 0.000 0.254 212 F C 1.631 177.219 175.800 -0.354 0.000 0.975 212 F CA -0.106 57.658 58.000 -0.393 0.000 1.176 212 F CB -0.310 38.418 39.000 -0.454 0.000 1.358 212 F HN -0.198 nan 8.300 nan 0.000 0.728 213 I N 1.987 122.242 120.570 -0.524 0.000 2.069 213 I HA -0.316 3.855 4.170 0.001 0.000 0.237 213 I C 2.546 178.418 176.117 -0.409 0.000 1.053 213 I CA 1.787 62.781 61.300 -0.511 0.000 1.311 213 I CB -1.384 36.430 38.000 -0.310 0.000 1.030 213 I HN 0.264 nan 8.210 nan 0.000 0.398 214 I N 0.866 121.255 120.570 -0.302 0.000 2.068 214 I HA -0.277 3.893 4.170 0.001 0.000 0.238 214 I C -0.115 175.813 176.117 -0.315 0.000 1.046 214 I CA 2.127 63.287 61.300 -0.234 0.000 1.306 214 I CB -2.045 35.885 38.000 -0.116 0.000 1.023 214 I HN 0.144 nan 8.210 nan 0.000 0.399 215 P HA -0.233 nan 4.420 nan 0.000 0.217 215 P C 1.841 178.822 177.300 -0.530 0.000 1.162 215 P CA 1.493 64.233 63.100 -0.600 0.000 0.901 215 P CB -0.088 31.183 31.700 -0.715 0.000 0.793 216 L N -0.932 119.974 121.223 -0.527 0.000 1.990 216 L HA -0.201 4.139 4.340 0.001 0.000 0.213 216 L C 2.342 179.072 176.870 -0.233 0.000 1.072 216 L CA 1.860 56.437 54.840 -0.439 0.000 0.755 216 L CB -1.269 40.451 42.059 -0.565 0.000 0.889 216 L HN -0.100 nan 8.230 nan 0.000 0.432 217 I N -2.001 118.417 120.570 -0.253 0.000 2.142 217 I HA -0.314 3.857 4.170 0.001 0.000 0.240 217 I C 2.327 178.381 176.117 -0.104 0.000 1.078 217 I CA 1.349 62.554 61.300 -0.157 0.000 1.343 217 I CB -0.401 37.491 38.000 -0.180 0.000 1.046 217 I HN 0.076 nan 8.210 nan 0.000 0.405 218 V N 1.247 121.051 119.914 -0.183 0.000 2.231 218 V HA -0.339 3.781 4.120 0.001 0.000 0.248 218 V C 2.333 178.335 176.094 -0.154 0.000 1.054 218 V CA 2.201 64.391 62.300 -0.183 0.000 1.015 218 V CB -0.522 31.189 31.823 -0.187 0.000 0.638 218 V HN 0.323 nan 8.190 nan 0.000 0.444 219 I N -1.122 119.308 120.570 -0.233 0.000 2.087 219 I HA -0.333 3.837 4.170 0.001 0.000 0.240 219 I C 2.358 178.402 176.117 -0.121 0.000 1.054 219 I CA 2.190 63.341 61.300 -0.248 0.000 1.311 219 I CB -0.457 37.295 38.000 -0.413 0.000 1.024 219 I HN 0.212 nan 8.210 nan 0.000 0.402 220 F N 0.128 119.994 119.950 -0.140 0.000 2.069 220 F HA -0.295 4.233 4.527 0.001 0.000 0.298 220 F C 2.364 178.132 175.800 -0.053 0.000 1.113 220 F CA 2.128 60.089 58.000 -0.065 0.000 1.214 220 F CB -0.777 38.174 39.000 -0.082 0.000 0.978 220 F HN -0.007 nan 8.300 nan 0.000 0.474 221 F N 0.089 120.025 119.950 -0.024 0.000 2.043 221 F HA -0.334 4.194 4.527 0.001 0.000 0.297 221 F C 2.518 178.151 175.800 -0.279 0.000 1.121 221 F CA 1.884 59.790 58.000 -0.157 0.000 1.199 221 F CB -0.955 37.910 39.000 -0.225 0.000 0.968 221 F HN -0.001 nan 8.300 nan 0.000 0.478 222 C N -0.103 119.129 119.300 -0.113 0.000 2.413 222 C HA -0.230 4.231 4.460 0.001 0.000 0.277 222 C C 2.610 177.421 174.990 -0.298 0.000 1.228 222 C CA 1.443 60.215 59.018 -0.410 0.000 1.731 222 C CB -1.672 25.811 27.740 -0.429 0.000 2.042 222 C HN 0.612 nan 8.230 nan 0.000 0.468 223 Y N 0.778 120.993 120.300 -0.143 0.000 2.263 223 Y HA -0.020 4.531 4.550 0.001 0.000 0.292 223 Y C 2.664 178.488 175.900 -0.127 0.000 1.130 223 Y CA 0.882 58.907 58.100 -0.125 0.000 1.179 223 Y CB -0.774 37.580 38.460 -0.175 0.000 0.998 223 Y HN 0.407 nan 8.280 nan 0.000 0.532 224 G N 0.113 108.900 108.800 -0.021 0.000 2.586 224 G HA2 -0.304 3.656 3.960 0.001 0.000 0.218 224 G HA3 -0.304 3.656 3.960 0.001 0.000 0.218 224 G C 1.464 176.328 174.900 -0.060 0.000 1.216 224 G CA 1.169 46.237 45.100 -0.052 0.000 0.786 224 G HN 0.249 nan 8.290 nan 0.000 0.583 225 Q N 0.107 119.778 119.800 -0.216 0.000 2.062 225 Q HA -0.158 4.183 4.340 0.001 0.000 0.209 225 Q C 2.662 178.733 176.000 0.119 0.000 0.996 225 Q CA 1.466 57.206 55.803 -0.105 0.000 0.859 225 Q CB -0.928 27.678 28.738 -0.219 0.000 0.920 225 Q HN 0.550 nan 8.270 nan 0.000 0.415 226 L N 0.321 121.614 121.223 0.117 0.000 1.990 226 L HA -0.208 4.132 4.340 0.001 0.000 0.213 226 L C 2.379 179.311 176.870 0.104 0.000 1.072 226 L CA 1.247 56.169 54.840 0.136 0.000 0.755 226 L CB -0.308 41.858 42.059 0.177 0.000 0.889 226 L HN 0.018 nan 8.230 nan 0.000 0.432 227 V N -0.365 119.608 119.914 0.098 0.000 2.392 227 V HA -0.329 3.792 4.120 0.001 0.000 0.249 227 V C 2.158 178.295 176.094 0.071 0.000 1.059 227 V CA 2.134 64.469 62.300 0.058 0.000 1.051 227 V CB -0.749 31.096 31.823 0.038 0.000 0.658 227 V HN 0.539 nan 8.190 nan 0.000 0.455 228 F N 1.313 121.243 119.950 -0.032 0.000 2.031 228 F HA -0.228 4.300 4.527 0.001 0.000 0.295 228 F C 2.550 178.333 175.800 -0.028 0.000 1.133 228 F CA 2.473 60.451 58.000 -0.036 0.000 1.188 228 F CB -0.847 38.120 39.000 -0.055 0.000 0.974 228 F HN 0.073 nan 8.300 nan 0.000 0.473 229 T N 0.205 114.776 114.554 0.028 0.000 2.685 229 T HA -0.216 4.134 4.350 0.001 0.000 0.268 229 T C 2.104 176.728 174.700 -0.128 0.000 1.034 229 T CA 1.844 63.900 62.100 -0.073 0.000 1.149 229 T CB -0.664 68.228 68.868 0.040 0.000 0.860 229 T HN 0.156 nan 8.240 nan 0.000 0.449 230 V N 0.766 120.634 119.914 -0.076 0.000 2.453 230 V HA -0.086 4.035 4.120 0.001 0.000 0.247 230 V C 2.397 178.428 176.094 -0.105 0.000 1.048 230 V CA 1.490 63.748 62.300 -0.070 0.000 1.049 230 V CB -0.350 31.453 31.823 -0.033 0.000 0.672 230 V HN 0.443 nan 8.190 nan 0.000 0.457 231 K N -0.358 119.960 120.400 -0.136 0.000 2.155 231 K HA -0.175 4.145 4.320 0.001 0.000 0.203 231 K C 2.164 178.641 176.600 -0.205 0.000 1.052 231 K CA 1.297 57.496 56.287 -0.147 0.000 0.948 231 K CB -0.036 32.387 32.500 -0.128 0.000 0.728 231 K HN 0.504 nan 8.250 nan 0.000 0.448 232 E N 0.612 120.617 120.200 -0.325 0.000 2.047 232 E HA -0.163 4.188 4.350 0.001 0.000 0.191 232 E C 1.942 178.430 176.600 -0.187 0.000 0.987 232 E CA 0.965 57.165 56.400 -0.333 0.000 0.799 232 E CB 0.005 29.397 29.700 -0.513 0.000 0.752 232 E HN 0.300 nan 8.360 nan 0.000 0.449 233 A N 1.265 123.994 122.820 -0.152 0.000 1.883 233 A HA -0.183 4.138 4.320 0.001 0.000 0.217 233 A C 2.399 179.936 177.584 -0.078 0.000 1.186 233 A CA 2.029 54.009 52.037 -0.095 0.000 0.624 233 A CB -0.938 18.017 19.000 -0.075 0.000 0.822 233 A HN 0.405 nan 8.150 nan 0.000 0.444 234 A N -0.118 122.654 122.820 -0.079 0.000 1.883 234 A HA 0.103 4.424 4.320 0.001 0.000 0.217 234 A C 2.530 180.078 177.584 -0.060 0.000 1.186 234 A CA 2.351 54.351 52.037 -0.061 0.000 0.624 234 A CB -1.181 17.784 19.000 -0.059 0.000 0.822 234 A HN 1.233 nan 8.150 nan 0.000 0.444 235 A N -1.298 121.478 122.820 -0.074 0.000 1.986 235 A HA -0.231 4.090 4.320 0.001 0.000 0.220 235 A C 2.040 179.592 177.584 -0.053 0.000 1.171 235 A CA 2.167 54.165 52.037 -0.064 0.000 0.640 235 A CB -0.393 18.560 19.000 -0.078 0.000 0.811 235 A HN 0.528 nan 8.150 nan 0.000 0.451 236 Q N -1.254 118.511 119.800 -0.058 0.000 2.365 236 Q HA 0.148 4.489 4.340 0.001 0.000 0.203 236 Q C 0.870 176.848 176.000 -0.036 0.000 0.929 236 Q CA 0.768 56.544 55.803 -0.045 0.000 0.948 236 Q CB -0.001 28.708 28.738 -0.049 0.000 1.043 236 Q HN 0.715 nan 8.270 nan 0.000 0.505 237 Q N -0.878 118.900 119.800 -0.036 0.000 2.275 237 Q HA 0.142 4.482 4.340 0.001 0.000 0.314 237 Q C -0.099 175.885 176.000 -0.027 0.000 0.851 237 Q CA 0.027 55.813 55.803 -0.029 0.000 1.083 237 Q CB 0.378 29.099 28.738 -0.029 0.000 1.341 237 Q HN 0.286 nan 8.270 nan 0.000 0.402 238 Q N -0.302 119.482 119.800 -0.026 0.000 2.500 238 Q HA -0.168 4.173 4.340 0.001 0.000 0.213 238 Q C 0.531 176.520 176.000 -0.019 0.000 0.974 238 Q CA 1.247 57.036 55.803 -0.024 0.000 0.918 238 Q CB 0.262 28.986 28.738 -0.024 0.000 0.980 238 Q HN 0.547 nan 8.270 nan 0.000 0.505 239 E N 0.657 120.847 120.200 -0.018 0.000 2.265 239 E HA -0.088 4.263 4.350 0.001 0.000 0.196 239 E C 0.693 177.285 176.600 -0.013 0.000 0.996 239 E CA 0.715 57.107 56.400 -0.014 0.000 0.832 239 E CB 0.099 29.791 29.700 -0.013 0.000 0.756 239 E HN -0.044 nan 8.360 nan 0.000 0.491 240 S N -0.255 115.436 115.700 -0.015 0.000 2.532 240 S HA 0.538 5.009 4.470 0.001 0.000 0.318 240 S C 0.863 175.454 174.600 -0.014 0.000 1.083 240 S CA -0.180 58.011 58.200 -0.014 0.000 1.131 240 S CB 1.065 64.257 63.200 -0.014 0.000 0.973 240 S HN 0.255 nan 8.310 nan 0.000 0.468 241 A N 4.799 127.611 122.820 -0.012 0.000 1.903 241 A HA -0.099 4.221 4.320 0.001 0.000 0.219 241 A C 2.203 179.780 177.584 -0.013 0.000 1.191 241 A CA 2.702 54.732 52.037 -0.012 0.000 0.638 241 A CB -1.812 17.182 19.000 -0.010 0.000 0.823 241 A HN 0.802 nan 8.150 nan 0.000 0.451 242 T N 0.119 114.666 114.554 -0.011 0.000 2.565 242 T HA -0.226 4.125 4.350 0.001 0.000 0.265 242 T C 2.007 176.699 174.700 -0.014 0.000 1.082 242 T CA 2.394 64.488 62.100 -0.011 0.000 1.173 242 T CB -1.051 67.812 68.868 -0.008 0.000 0.864 242 T HN 0.623 nan 8.240 nan 0.000 0.425 243 T N 2.328 116.872 114.554 -0.016 0.000 2.624 243 T HA -0.187 4.163 4.350 0.001 0.000 0.268 243 T C 2.162 176.847 174.700 -0.024 0.000 1.041 243 T CA 1.354 63.442 62.100 -0.020 0.000 1.159 243 T CB -0.445 68.409 68.868 -0.023 0.000 0.863 243 T HN 0.308 nan 8.240 nan 0.000 0.434 244 Q N 0.944 120.730 119.800 -0.023 0.000 2.135 244 Q HA -0.064 4.276 4.340 0.001 0.000 0.204 244 Q C 2.222 178.208 176.000 -0.024 0.000 0.981 244 Q CA 1.482 57.270 55.803 -0.025 0.000 0.856 244 Q CB -0.462 28.262 28.738 -0.023 0.000 0.902 244 Q HN 0.557 nan 8.270 nan 0.000 0.425 245 K N 0.330 120.718 120.400 -0.020 0.000 2.025 245 K HA -0.073 4.247 4.320 0.001 0.000 0.207 245 K C 2.042 178.630 176.600 -0.021 0.000 1.049 245 K CA 1.214 57.489 56.287 -0.019 0.000 0.933 245 K CB -0.175 32.317 32.500 -0.015 0.000 0.714 245 K HN 0.137 nan 8.250 nan 0.000 0.438 246 A N 1.718 124.526 122.820 -0.020 0.000 1.883 246 A HA -0.251 4.069 4.320 0.001 0.000 0.217 246 A C 2.147 179.715 177.584 -0.026 0.000 1.186 246 A CA 1.968 53.993 52.037 -0.020 0.000 0.624 246 A CB -0.800 18.190 19.000 -0.017 0.000 0.822 246 A HN 0.558 nan 8.150 nan 0.000 0.444 247 E N 0.271 120.454 120.200 -0.029 0.000 2.023 247 E HA -0.279 4.072 4.350 0.001 0.000 0.196 247 E C 1.994 178.572 176.600 -0.037 0.000 1.003 247 E CA 2.034 58.413 56.400 -0.035 0.000 0.809 247 E CB -0.308 29.368 29.700 -0.040 0.000 0.755 247 E HN 0.448 nan 8.360 nan 0.000 0.449 248 K N 0.866 121.246 120.400 -0.034 0.000 2.074 248 K HA -0.200 4.120 4.320 0.001 0.000 0.209 248 K C 2.199 178.775 176.600 -0.040 0.000 1.048 248 K CA 2.001 58.267 56.287 -0.034 0.000 0.926 248 K CB -0.252 32.231 32.500 -0.029 0.000 0.713 248 K HN 0.248 nan 8.250 nan 0.000 0.444 249 E N -0.492 119.685 120.200 -0.038 0.000 2.046 249 E HA -0.137 4.213 4.350 0.001 0.000 0.190 249 E C 1.779 178.345 176.600 -0.057 0.000 0.982 249 E CA 1.113 57.487 56.400 -0.043 0.000 0.800 249 E CB 0.109 29.789 29.700 -0.034 0.000 0.756 249 E HN 0.068 nan 8.360 nan 0.000 0.449 250 V N 1.113 120.997 119.914 -0.051 0.000 2.392 250 V HA -0.275 3.845 4.120 0.001 0.000 0.249 250 V C 2.286 178.329 176.094 -0.085 0.000 1.059 250 V CA 2.212 64.476 62.300 -0.060 0.000 1.051 250 V CB -0.687 31.114 31.823 -0.036 0.000 0.658 250 V HN 0.425 nan 8.190 nan 0.000 0.455 251 T N -0.822 113.689 114.554 -0.071 0.000 2.732 251 T HA -0.185 4.166 4.350 0.001 0.000 0.261 251 T C 2.050 176.689 174.700 -0.101 0.000 1.040 251 T CA 1.416 63.468 62.100 -0.080 0.000 1.145 251 T CB -0.242 68.593 68.868 -0.055 0.000 0.866 251 T HN 0.244 nan 8.240 nan 0.000 0.427 252 R N 0.790 121.239 120.500 -0.085 0.000 2.133 252 R HA -0.105 4.235 4.340 0.001 0.000 0.245 252 R C 2.491 178.714 176.300 -0.129 0.000 1.137 252 R CA 1.721 57.767 56.100 -0.090 0.000 0.947 252 R CB -0.510 29.747 30.300 -0.071 0.000 0.865 252 R HN 0.245 nan 8.270 nan 0.000 0.437 253 M N -0.503 119.009 119.600 -0.147 0.000 2.080 253 M HA -0.157 4.324 4.480 0.001 0.000 0.260 253 M C 2.303 178.424 176.300 -0.298 0.000 1.068 253 M CA 1.494 56.671 55.300 -0.206 0.000 1.109 253 M CB -0.965 31.516 32.600 -0.198 0.000 1.342 253 M HN 0.059 nan 8.290 nan 0.000 0.405 254 V N 0.631 120.349 119.914 -0.325 0.000 2.332 254 V HA -0.282 3.838 4.120 0.001 0.000 0.248 254 V C 2.473 178.341 176.094 -0.376 0.000 1.055 254 V CA 1.568 63.576 62.300 -0.487 0.000 1.038 254 V CB -0.584 30.998 31.823 -0.401 0.000 0.651 254 V HN 0.370 nan 8.190 nan 0.000 0.450 255 I N -0.436 119.990 120.570 -0.240 0.000 2.076 255 I HA -0.298 3.873 4.170 0.001 0.000 0.237 255 I C 2.362 178.379 176.117 -0.167 0.000 1.059 255 I CA 2.118 63.312 61.300 -0.176 0.000 1.317 255 I CB -0.445 37.486 38.000 -0.114 0.000 1.037 255 I HN 0.218 nan 8.210 nan 0.000 0.398 256 I N 0.222 120.696 120.570 -0.160 0.000 2.181 256 I HA -0.402 3.768 4.170 0.001 0.000 0.247 256 I C 2.662 178.685 176.117 -0.156 0.000 1.081 256 I CA 1.822 63.035 61.300 -0.145 0.000 1.340 256 I CB -0.271 37.637 38.000 -0.154 0.000 1.036 256 I HN 0.306 nan 8.210 nan 0.000 0.417 257 M N -0.633 118.822 119.600 -0.242 0.000 2.099 257 M HA -0.160 4.320 4.480 0.001 0.000 0.262 257 M C 2.361 178.640 176.300 -0.035 0.000 1.067 257 M CA 1.462 56.636 55.300 -0.210 0.000 1.124 257 M CB -0.318 32.037 32.600 -0.409 0.000 1.353 257 M HN 0.081 nan 8.290 nan 0.000 0.410 258 V N 0.711 120.536 119.914 -0.148 0.000 2.307 258 V HA -0.257 3.863 4.120 0.001 0.000 0.245 258 V C 2.216 178.339 176.094 0.049 0.000 1.045 258 V CA 1.731 63.959 62.300 -0.120 0.000 1.024 258 V CB -0.556 31.034 31.823 -0.388 0.000 0.651 258 V HN 0.413 nan 8.190 nan 0.000 0.449 259 I N 0.514 121.083 120.570 -0.001 0.000 2.163 259 I HA -0.297 3.874 4.170 0.001 0.000 0.243 259 I C 2.721 178.868 176.117 0.051 0.000 1.085 259 I CA 1.630 62.949 61.300 0.032 0.000 1.347 259 I CB -0.649 37.340 38.000 -0.019 0.000 1.044 259 I HN 0.305 nan 8.210 nan 0.000 0.408 260 A N 0.633 123.471 122.820 0.029 0.000 1.892 260 A HA -0.310 4.011 4.320 0.001 0.000 0.218 260 A C 2.274 179.973 177.584 0.192 0.000 1.188 260 A CA 1.954 54.006 52.037 0.025 0.000 0.631 260 A CB -1.178 17.858 19.000 0.061 0.000 0.822 260 A HN 0.507 nan 8.150 nan 0.000 0.447 261 F N 0.286 120.339 119.950 0.172 0.000 2.171 261 F HA -0.104 4.424 4.527 0.001 0.000 0.300 261 F C 1.880 177.863 175.800 0.305 0.000 1.090 261 F CA 1.588 59.756 58.000 0.281 0.000 1.293 261 F CB -0.110 39.025 39.000 0.224 0.000 1.013 261 F HN 0.152 nan 8.300 nan 0.000 0.486 262 L N 0.035 121.487 121.223 0.382 0.000 2.005 262 L HA -0.202 4.139 4.340 0.001 0.000 0.207 262 L C 2.398 179.323 176.870 0.092 0.000 1.072 262 L CA 1.247 56.261 54.840 0.291 0.000 0.744 262 L CB -0.747 41.471 42.059 0.266 0.000 0.895 262 L HN 0.102 nan 8.230 nan 0.000 0.433 263 I N -0.545 120.030 120.570 0.007 0.000 2.623 263 I HA -0.376 3.795 4.170 0.001 0.000 0.261 263 I C 2.555 178.617 176.117 -0.091 0.000 1.204 263 I CA 0.984 62.202 61.300 -0.137 0.000 1.444 263 I CB -0.399 37.526 38.000 -0.125 0.000 1.094 263 I HN 0.507 nan 8.210 nan 0.000 0.451 264 C N -0.999 118.297 119.300 -0.007 0.000 2.611 264 C HA 0.037 4.498 4.460 0.001 0.000 0.282 264 C C 2.026 176.778 174.990 -0.396 0.000 1.321 264 C CA -0.247 58.721 59.018 -0.084 0.000 1.747 264 C CB -0.689 27.030 27.740 -0.034 0.000 2.124 264 C HN 0.667 nan 8.230 nan 0.000 0.531 265 W N -1.229 120.040 121.300 -0.051 0.000 2.942 265 W HA 0.327 4.988 4.660 0.001 0.000 0.260 265 W C 1.858 178.339 176.519 -0.064 0.000 1.101 265 W CA -0.323 57.009 57.345 -0.021 0.000 1.436 265 W CB -0.375 29.045 29.460 -0.066 0.000 0.883 265 W HN 0.018 nan 8.180 nan 0.000 0.646 266 L N 2.121 123.466 121.223 0.204 0.000 1.990 266 L HA -0.089 4.251 4.340 0.001 0.000 0.213 266 L C -0.658 176.196 176.870 -0.028 0.000 1.072 266 L CA 2.426 57.330 54.840 0.107 0.000 0.755 266 L CB -1.873 40.272 42.059 0.144 0.000 0.889 266 L HN -0.245 nan 8.230 nan 0.000 0.432 267 P HA -0.249 nan 4.420 nan 0.000 0.214 267 P C 1.530 178.816 177.300 -0.023 0.000 1.163 267 P CA 1.711 64.751 63.100 -0.100 0.000 0.889 267 P CB -0.243 31.350 31.700 -0.177 0.000 0.790 268 Y N -0.219 120.050 120.300 -0.051 0.000 2.114 268 Y HA -0.277 4.274 4.550 0.001 0.000 0.282 268 Y C 2.484 178.335 175.900 -0.082 0.000 1.165 268 Y CA 1.418 59.494 58.100 -0.040 0.000 1.148 268 Y CB -0.625 37.832 38.460 -0.004 0.000 0.972 268 Y HN -0.103 nan 8.280 nan 0.000 0.504 269 A N -0.601 122.234 122.820 0.025 0.000 2.066 269 A HA -0.025 4.295 4.320 0.001 0.000 0.218 269 A C 2.330 179.987 177.584 0.122 0.000 1.157 269 A CA 1.316 53.318 52.037 -0.059 0.000 0.670 269 A CB -1.245 17.324 19.000 -0.718 0.000 0.804 269 A HN 0.538 nan 8.150 nan 0.000 0.453 270 G N -0.492 108.354 108.800 0.077 0.000 2.394 270 G HA2 -0.054 3.907 3.960 0.001 0.000 0.214 270 G HA3 -0.054 3.907 3.960 0.001 0.000 0.214 270 G C 1.491 176.530 174.900 0.231 0.000 1.176 270 G CA 1.122 46.294 45.100 0.120 0.000 0.786 270 G HN 0.254 nan 8.290 nan 0.000 0.533 271 V N 1.691 121.730 119.914 0.208 0.000 2.295 271 V HA -0.121 4.000 4.120 0.001 0.000 0.246 271 V C 3.337 179.706 176.094 0.458 0.000 1.049 271 V CA 2.022 64.540 62.300 0.363 0.000 1.024 271 V CB -0.942 31.076 31.823 0.326 0.000 0.648 271 V HN 0.484 nan 8.190 nan 0.000 0.447 272 A N -0.085 122.916 122.820 0.302 0.000 1.852 272 A HA -0.339 3.981 4.320 0.001 0.000 0.217 272 A C 2.168 179.951 177.584 0.331 0.000 1.215 272 A CA 2.517 54.707 52.037 0.256 0.000 0.641 272 A CB -1.096 17.935 19.000 0.053 0.000 0.838 272 A HN 0.565 nan 8.150 nan 0.000 0.450 273 F N -1.146 118.867 119.950 0.105 0.000 2.192 273 F HA -0.247 4.281 4.527 0.001 0.000 0.301 273 F C 2.123 178.066 175.800 0.239 0.000 1.079 273 F CA 2.181 60.181 58.000 0.000 0.000 1.303 273 F CB -0.277 38.632 39.000 -0.151 0.000 1.024 273 F HN 0.442 nan 8.300 nan 0.000 0.494 274 Y N 1.077 121.725 120.300 0.580 0.000 2.089 274 Y HA -0.232 4.318 4.550 0.001 0.000 0.282 274 Y C 2.188 178.403 175.900 0.525 0.000 1.139 274 Y CA 2.157 60.607 58.100 0.583 0.000 1.123 274 Y CB -0.708 38.035 38.460 0.471 0.000 0.980 274 Y HN 0.065 nan 8.280 nan 0.000 0.493 275 I N -0.403 120.454 120.570 0.478 0.000 2.194 275 I HA -0.355 3.815 4.170 0.001 0.000 0.246 275 I C 2.360 178.556 176.117 0.133 0.000 1.093 275 I CA 1.959 63.419 61.300 0.267 0.000 1.355 275 I CB -0.749 37.308 38.000 0.094 0.000 1.046 275 I HN 0.316 nan 8.210 nan 0.000 0.413 276 F N 1.655 121.600 119.950 -0.008 0.000 2.236 276 F HA -0.271 4.257 4.527 0.001 0.000 0.302 276 F C 2.271 177.942 175.800 -0.215 0.000 1.073 276 F CA 1.932 59.850 58.000 -0.136 0.000 1.336 276 F CB -0.163 38.684 39.000 -0.253 0.000 1.040 276 F HN -0.037 nan 8.300 nan 0.000 0.507 277 T N -2.354 112.161 114.554 -0.065 0.000 3.039 277 T HA 0.033 4.384 4.350 0.001 0.000 0.250 277 T C -0.244 174.202 174.700 -0.423 0.000 1.052 277 T CA 0.428 62.391 62.100 -0.229 0.000 1.125 277 T CB -0.190 68.608 68.868 -0.115 0.000 0.908 277 T HN 0.131 nan 8.240 nan 0.000 0.473 278 H N 2.223 121.132 119.070 -0.268 0.000 2.700 278 H HA 0.348 4.904 4.556 0.001 0.000 0.269 278 H C -0.286 175.029 175.328 -0.022 0.000 1.222 278 H CA -0.565 55.328 56.048 -0.258 0.000 1.254 278 H CB 0.293 29.650 29.762 -0.675 0.000 1.413 278 H HN -0.071 nan 8.280 nan 0.000 0.507 279 Q N 2.222 122.016 119.800 -0.010 0.000 2.388 279 Q HA 0.113 4.453 4.340 0.001 0.000 0.246 279 Q C 1.093 177.151 176.000 0.098 0.000 1.246 279 Q CA 0.509 56.316 55.803 0.007 0.000 0.895 279 Q CB -0.077 28.619 28.738 -0.071 0.000 1.510 279 Q HN 1.067 nan 8.270 nan 0.000 0.503 280 G N 2.533 111.473 108.800 0.233 0.000 2.225 280 G HA2 -0.288 3.673 3.960 0.001 0.000 0.267 280 G HA3 -0.288 3.673 3.960 0.001 0.000 0.267 280 G C 0.142 175.181 174.900 0.232 0.000 1.024 280 G CA 0.412 45.675 45.100 0.271 0.000 0.784 280 G HN 0.468 nan 8.290 nan 0.000 0.507 281 S N 1.255 117.045 115.700 0.150 0.000 2.549 281 S HA 0.361 4.832 4.470 0.001 0.000 0.283 281 S C 0.546 174.985 174.600 -0.268 0.000 1.320 281 S CA 0.229 58.358 58.200 -0.118 0.000 1.058 281 S CB 0.751 63.804 63.200 -0.245 0.000 0.882 281 S HN 0.619 nan 8.310 nan 0.000 0.498 282 D N 1.973 122.278 120.400 -0.159 0.000 2.368 282 D HA -0.017 4.624 4.640 0.001 0.000 0.268 282 D C -0.815 175.340 176.300 -0.241 0.000 1.298 282 D CA -0.039 53.928 54.000 -0.055 0.000 0.938 282 D CB -0.522 40.266 40.800 -0.021 0.000 1.101 282 D HN 0.326 nan 8.370 nan 0.000 0.509 283 F N 1.858 121.689 119.950 -0.199 0.000 2.368 283 F HA 0.392 4.920 4.527 0.001 0.000 0.362 283 F C 1.870 177.555 175.800 -0.191 0.000 1.137 283 F CA -1.043 56.674 58.000 -0.472 0.000 1.161 283 F CB 0.771 39.265 39.000 -0.843 0.000 1.265 283 F HN 0.394 nan 8.300 nan 0.000 0.530 284 G N 4.097 112.945 108.800 0.080 0.000 2.707 284 G HA2 -0.026 3.934 3.960 0.001 0.000 0.231 284 G HA3 -0.026 3.934 3.960 0.001 0.000 0.231 284 G C -1.304 173.683 174.900 0.145 0.000 1.246 284 G CA -0.913 44.272 45.100 0.141 0.000 0.852 284 G HN 0.448 nan 8.290 nan 0.000 0.584 285 P HA -0.114 nan 4.420 nan 0.000 0.220 285 P C 1.949 179.270 177.300 0.035 0.000 1.148 285 P CA 1.239 64.372 63.100 0.055 0.000 0.803 285 P CB -0.004 31.704 31.700 0.012 0.000 0.782 286 I N -1.748 118.851 120.570 0.047 0.000 2.141 286 I HA -0.174 3.997 4.170 0.001 0.000 0.236 286 I C 2.483 178.662 176.117 0.103 0.000 1.071 286 I CA 1.146 62.459 61.300 0.020 0.000 1.345 286 I CB -2.253 35.744 38.000 -0.004 0.000 1.066 286 I HN -0.117 nan 8.210 nan 0.000 0.406 287 F N 1.824 121.768 119.950 -0.011 0.000 2.064 287 F HA -0.359 4.169 4.527 0.001 0.000 0.292 287 F C 2.676 178.482 175.800 0.011 0.000 1.107 287 F CA 2.861 60.870 58.000 0.015 0.000 1.243 287 F CB -0.233 38.819 39.000 0.087 0.000 0.949 287 F HN -0.031 nan 8.300 nan 0.000 0.506 288 M N -0.221 119.756 119.600 0.629 0.000 2.539 288 M HA -0.158 4.323 4.480 0.001 0.000 0.261 288 M C 1.529 177.911 176.300 0.137 0.000 1.069 288 M CA 1.428 56.964 55.300 0.393 0.000 1.081 288 M CB -0.492 32.154 32.600 0.077 0.000 1.412 288 M HN 0.228 nan 8.290 nan 0.000 0.482 289 T N 0.481 115.075 114.554 0.067 0.000 3.113 289 T HA 0.126 4.477 4.350 0.001 0.000 0.256 289 T C 1.557 176.223 174.700 -0.057 0.000 1.131 289 T CA 0.469 62.568 62.100 -0.001 0.000 1.074 289 T CB -0.057 68.791 68.868 -0.033 0.000 0.944 289 T HN 0.354 nan 8.240 nan 0.000 0.516 290 I N 1.797 122.301 120.570 -0.109 0.000 2.400 290 I HA 0.005 4.176 4.170 0.001 0.000 0.248 290 I C -0.610 175.434 176.117 -0.121 0.000 1.109 290 I CA 0.412 61.611 61.300 -0.167 0.000 1.425 290 I CB -1.409 36.449 38.000 -0.237 0.000 1.094 290 I HN 0.034 nan 8.210 nan 0.000 0.425 291 P HA -0.191 nan 4.420 nan 0.000 0.218 291 P C 1.305 178.130 177.300 -0.790 0.000 1.146 291 P CA 1.917 64.696 63.100 -0.536 0.000 0.813 291 P CB 0.061 31.335 31.700 -0.711 0.000 0.778 292 A N -0.924 121.649 122.820 -0.413 0.000 1.935 292 A HA -0.062 4.258 4.320 0.001 0.000 0.214 292 A C 2.010 179.641 177.584 0.079 0.000 1.178 292 A CA 0.516 52.504 52.037 -0.082 0.000 0.640 292 A CB -1.492 17.565 19.000 0.095 0.000 0.825 292 A HN 0.113 nan 8.150 nan 0.000 0.447 293 F N 0.387 120.244 119.950 -0.155 0.000 2.046 293 F HA -0.176 4.351 4.527 0.001 0.000 0.297 293 F C 1.816 177.533 175.800 -0.138 0.000 1.123 293 F CA 1.587 59.461 58.000 -0.210 0.000 1.199 293 F CB -0.929 37.800 39.000 -0.451 0.000 0.972 293 F HN 0.192 nan 8.300 nan 0.000 0.474 294 F N 0.825 121.139 119.950 0.606 0.000 2.126 294 F HA -0.152 4.376 4.527 0.001 0.000 0.299 294 F C 2.635 178.510 175.800 0.125 0.000 1.096 294 F CA 1.690 59.944 58.000 0.424 0.000 1.255 294 F CB -1.448 37.647 39.000 0.157 0.000 0.997 294 F HN 0.153 nan 8.300 nan 0.000 0.479 295 A N 0.034 122.939 122.820 0.142 0.000 1.841 295 A HA -0.185 4.135 4.320 0.001 0.000 0.214 295 A C 2.291 179.854 177.584 -0.035 0.000 1.195 295 A CA 1.660 53.636 52.037 -0.101 0.000 0.611 295 A CB -0.671 18.249 19.000 -0.133 0.000 0.835 295 A HN 0.276 nan 8.150 nan 0.000 0.443 296 K N -0.998 119.438 120.400 0.060 0.000 2.044 296 K HA -0.170 4.151 4.320 0.001 0.000 0.210 296 K C 2.058 178.628 176.600 -0.051 0.000 1.049 296 K CA 1.774 58.129 56.287 0.114 0.000 0.927 296 K CB -0.661 31.897 32.500 0.096 0.000 0.713 296 K HN 0.527 nan 8.250 nan 0.000 0.443 297 T N 0.966 115.401 114.554 -0.198 0.000 3.139 297 T HA -0.070 4.281 4.350 0.001 0.000 0.267 297 T C 1.782 176.197 174.700 -0.475 0.000 1.164 297 T CA 1.333 63.250 62.100 -0.306 0.000 1.075 297 T CB -0.272 68.389 68.868 -0.345 0.000 0.904 297 T HN 0.350 nan 8.240 nan 0.000 0.540 298 S N 0.154 115.499 115.700 -0.593 0.000 2.428 298 S HA 0.185 4.656 4.470 0.001 0.000 0.230 298 S C 2.377 176.619 174.600 -0.597 0.000 1.014 298 S CA 0.700 58.150 58.200 -1.250 0.000 0.957 298 S CB -0.567 62.293 63.200 -0.567 0.000 0.784 298 S HN 0.577 nan 8.310 nan 0.000 0.499 299 A N 0.858 123.554 122.820 -0.207 0.000 2.178 299 A HA 0.144 4.465 4.320 0.001 0.000 0.218 299 A C 2.105 179.657 177.584 -0.053 0.000 1.157 299 A CA 1.425 53.444 52.037 -0.031 0.000 0.689 299 A CB -0.607 18.483 19.000 0.149 0.000 0.787 299 A HN 0.496 nan 8.150 nan 0.000 0.465 300 V N -1.289 118.536 119.914 -0.149 0.000 2.627 300 V HA -0.089 4.032 4.120 0.001 0.000 0.239 300 V C 2.312 178.399 176.094 -0.012 0.000 1.077 300 V CA 1.352 63.607 62.300 -0.074 0.000 1.103 300 V CB -1.002 30.773 31.823 -0.081 0.000 0.802 300 V HN 0.773 nan 8.190 nan 0.000 0.482 301 Y N 0.900 121.236 120.300 0.060 0.000 2.220 301 Y HA -0.025 4.526 4.550 0.001 0.000 0.291 301 Y C 2.185 178.158 175.900 0.123 0.000 1.129 301 Y CA 0.889 59.037 58.100 0.079 0.000 1.161 301 Y CB -1.607 36.904 38.460 0.085 0.000 0.997 301 Y HN 0.151 nan 8.280 nan 0.000 0.522 302 N N 1.948 120.840 118.700 0.319 0.000 2.036 302 N HA -0.178 4.562 4.740 0.001 0.000 0.199 302 N C -0.646 175.050 175.510 0.311 0.000 1.036 302 N CA 2.483 55.759 53.050 0.377 0.000 0.870 302 N CB -1.832 36.759 38.487 0.173 0.000 1.055 302 N HN 0.332 nan 8.380 nan 0.000 0.436 303 P HA -0.060 nan 4.420 nan 0.000 0.216 303 P C 1.750 179.076 177.300 0.044 0.000 1.150 303 P CA 0.766 63.909 63.100 0.073 0.000 0.837 303 P CB 0.022 31.736 31.700 0.025 0.000 0.786 304 V N -0.387 119.576 119.914 0.081 0.000 2.295 304 V HA -0.230 3.890 4.120 0.001 0.000 0.246 304 V C 2.412 178.533 176.094 0.045 0.000 1.049 304 V CA 1.611 63.943 62.300 0.054 0.000 1.024 304 V CB -1.004 30.870 31.823 0.085 0.000 0.648 304 V HN 0.043 nan 8.190 nan 0.000 0.447 305 I N -1.056 119.576 120.570 0.103 0.000 2.094 305 I HA -0.246 3.924 4.170 0.001 0.000 0.234 305 I C 2.310 178.397 176.117 -0.051 0.000 1.063 305 I CA 1.994 63.304 61.300 0.016 0.000 1.328 305 I CB -0.415 37.605 38.000 0.034 0.000 1.058 305 I HN 0.259 nan 8.210 nan 0.000 0.400 306 Y N 0.107 120.420 120.300 0.022 0.000 2.632 306 Y HA 0.010 4.561 4.550 0.001 0.000 0.301 306 Y C 1.776 177.646 175.900 -0.051 0.000 1.172 306 Y CA 0.737 58.843 58.100 0.011 0.000 1.328 306 Y CB 0.041 38.534 38.460 0.056 0.000 1.016 306 Y HN 0.192 nan 8.280 nan 0.000 0.529 307 I N -2.995 117.570 120.570 -0.009 0.000 3.486 307 I HA -0.136 4.034 4.170 0.001 0.000 0.263 307 I C 1.588 177.481 176.117 -0.372 0.000 1.088 307 I CA 0.008 61.163 61.300 -0.241 0.000 1.548 307 I CB -0.020 37.748 38.000 -0.386 0.000 1.776 307 I HN -0.159 nan 8.210 nan 0.000 0.397 308 M N 0.530 119.929 119.600 -0.334 0.000 2.255 308 M HA -0.224 4.256 4.480 0.001 0.000 0.259 308 M C 2.121 178.394 176.300 -0.046 0.000 1.071 308 M CA 1.989 57.184 55.300 -0.177 0.000 1.074 308 M CB -0.995 31.572 32.600 -0.056 0.000 1.384 308 M HN 0.343 nan 8.290 nan 0.000 0.415 309 M N 0.124 119.691 119.600 -0.054 0.000 2.558 309 M HA -0.042 4.439 4.480 0.001 0.000 0.255 309 M C 0.456 176.752 176.300 -0.006 0.000 1.113 309 M CA 0.246 55.532 55.300 -0.024 0.000 1.097 309 M CB -0.074 32.497 32.600 -0.048 0.000 1.426 309 M HN 0.315 nan 8.290 nan 0.000 0.488 310 N N 0.401 119.105 118.700 0.007 0.000 2.422 310 N HA 0.051 4.792 4.740 0.001 0.000 0.264 310 N C 0.784 176.342 175.510 0.080 0.000 1.063 310 N CA -0.494 52.581 53.050 0.041 0.000 0.959 310 N CB 0.822 39.344 38.487 0.058 0.000 1.087 310 N HN -0.011 nan 8.380 nan 0.000 0.483 311 K N 2.393 122.827 120.400 0.057 0.000 2.228 311 K HA -0.321 4.000 4.320 0.001 0.000 0.205 311 K C 1.314 177.954 176.600 0.068 0.000 1.045 311 K CA 1.416 57.738 56.287 0.057 0.000 0.931 311 K CB -0.540 31.980 32.500 0.035 0.000 0.727 311 K HN 0.831 nan 8.250 nan 0.000 0.458 312 Q N 0.418 120.267 119.800 0.080 0.000 1.896 312 Q HA -0.112 4.228 4.340 0.001 0.000 0.205 312 Q C 2.098 178.143 176.000 0.075 0.000 0.978 312 Q CA 1.290 57.134 55.803 0.068 0.000 0.850 312 Q CB -0.355 28.429 28.738 0.076 0.000 0.908 312 Q HN 0.271 nan 8.270 nan 0.000 0.431 313 F N 1.196 121.125 119.950 -0.035 0.000 2.063 313 F HA -0.374 4.153 4.527 0.001 0.000 0.297 313 F C 2.444 178.197 175.800 -0.077 0.000 1.099 313 F CA 2.252 60.215 58.000 -0.062 0.000 1.220 313 F CB -0.226 38.766 39.000 -0.015 0.000 0.972 313 F HN 0.107 nan 8.300 nan 0.000 0.487 314 R N 0.568 121.317 120.500 0.414 0.000 2.140 314 R HA -0.276 4.065 4.340 0.001 0.000 0.250 314 R C 2.093 178.399 176.300 0.010 0.000 1.150 314 R CA 2.379 58.624 56.100 0.243 0.000 0.966 314 R CB -0.725 29.677 30.300 0.170 0.000 0.869 314 R HN 0.564 nan 8.270 nan 0.000 0.445 315 N N -0.756 117.923 118.700 -0.034 0.000 2.142 315 N HA -0.163 4.578 4.740 0.001 0.000 0.186 315 N C 1.941 177.337 175.510 -0.190 0.000 1.023 315 N CA 1.364 54.368 53.050 -0.075 0.000 0.852 315 N CB -0.089 38.371 38.487 -0.044 0.000 0.998 315 N HN 0.315 nan 8.380 nan 0.000 0.424 316 C N 1.069 120.127 119.300 -0.404 0.000 2.413 316 C HA -0.130 4.331 4.460 0.001 0.000 0.277 316 C C 2.753 177.402 174.990 -0.569 0.000 1.228 316 C CA 0.479 58.977 59.018 -0.866 0.000 1.731 316 C CB -1.024 25.863 27.740 -1.422 0.000 2.042 316 C HN 0.505 nan 8.230 nan 0.000 0.468 317 M N 0.648 119.908 119.600 -0.567 0.000 2.103 317 M HA -0.231 4.250 4.480 0.001 0.000 0.255 317 M C 2.140 178.381 176.300 -0.097 0.000 1.074 317 M CA 2.027 57.138 55.300 -0.316 0.000 1.090 317 M CB -0.317 32.169 32.600 -0.190 0.000 1.325 317 M HN 0.323 nan 8.290 nan 0.000 0.403 318 V N 0.058 119.929 119.914 -0.071 0.000 2.255 318 V HA -0.311 3.810 4.120 0.001 0.000 0.247 318 V C 2.250 178.354 176.094 0.016 0.000 1.051 318 V CA 2.474 64.770 62.300 -0.008 0.000 1.018 318 V CB -1.168 30.655 31.823 -0.001 0.000 0.641 318 V HN 0.582 nan 8.190 nan 0.000 0.445 319 T N -0.303 114.263 114.554 0.020 0.000 2.607 319 T HA -0.260 4.091 4.350 0.001 0.000 0.267 319 T C 1.891 176.653 174.700 0.103 0.000 1.049 319 T CA 2.362 64.510 62.100 0.080 0.000 1.162 319 T CB -0.608 68.365 68.868 0.174 0.000 0.863 319 T HN 0.586 nan 8.240 nan 0.000 0.424 320 T N 2.643 117.288 114.554 0.152 0.000 2.544 320 T HA -0.090 4.261 4.350 0.001 0.000 0.264 320 T C 2.028 176.808 174.700 0.133 0.000 1.096 320 T CA 1.347 63.548 62.100 0.169 0.000 1.181 320 T CB -0.790 68.193 68.868 0.192 0.000 0.864 320 T HN 0.216 nan 8.240 nan 0.000 0.415 321 L N 0.100 121.383 121.223 0.100 0.000 2.081 321 L HA -0.096 4.244 4.340 0.001 0.000 0.212 321 L C 2.073 178.983 176.870 0.067 0.000 1.080 321 L CA 0.685 55.575 54.840 0.083 0.000 0.754 321 L CB -0.464 41.635 42.059 0.066 0.000 0.893 321 L HN 0.362 nan 8.230 nan 0.000 0.433 322 C N -0.026 119.309 119.300 0.058 0.000 2.389 322 C HA 0.136 4.596 4.460 0.001 0.000 0.416 322 C C 1.455 176.474 174.990 0.048 0.000 1.304 322 C CA -0.780 58.266 59.018 0.048 0.000 1.675 322 C CB -2.335 25.428 27.740 0.039 0.000 1.989 322 C HN 0.783 nan 8.230 nan 0.000 0.591 323 C N 0.069 119.404 119.300 0.058 0.000 4.259 323 C HA -0.156 4.305 4.460 0.001 0.000 0.294 323 C C 1.735 176.750 174.990 0.042 0.000 1.459 323 C CA 1.153 60.203 59.018 0.054 0.000 2.016 323 C CB -2.551 25.214 27.740 0.042 0.000 1.274 323 C HN 1.129 nan 8.230 nan 0.000 0.792 324 G N -1.262 107.564 108.800 0.043 0.000 2.699 324 G HA2 -0.057 3.904 3.960 0.001 0.000 0.198 324 G HA3 -0.057 3.904 3.960 0.001 0.000 0.198 324 G C -0.274 174.641 174.900 0.025 0.000 1.033 324 G CA 0.265 45.380 45.100 0.024 0.000 0.728 324 G HN 0.614 nan 8.290 nan 0.000 0.484 325 K N -0.384 120.033 120.400 0.029 0.000 2.551 325 K HA 0.655 4.976 4.320 0.001 0.000 0.269 325 K C -0.702 175.915 176.600 0.028 0.000 0.949 325 K CA -0.480 55.824 56.287 0.028 0.000 0.849 325 K CB 2.533 35.044 32.500 0.018 0.000 1.411 325 K HN 0.394 nan 8.250 nan 0.000 0.432 326 N N 0.000 118.716 118.700 0.027 0.000 1.763 326 N HA 0.000 4.741 4.740 0.001 0.000 0.220 326 N CA 0.000 53.064 53.050 0.023 0.000 0.885 326 N CB 0.000 38.502 38.487 0.024 0.000 1.341 326 N HN 0.000 nan 8.380 nan 0.000 0.667