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 2ww5_1_A DATA FIRST_RESID 38 DATA SEQUENCE AAAYWDGDYY VKDDGSKAQS EWIFDNYYKA WFYINSDGRY SQNEWHGNYY DATA SEQUENCE LKSGGYMAQN EWIYDSNYKS WFYLKSDGAY AHQEWQLIGN KWYYFKKWGY DATA SEQUENCE MAKSQWQGSY FLNGQGAMIQ NEWLYDPAYS AYFYLKSDGT YANQEWQKVG DATA SEQUENCE GKWYYFKKWG YMARNEWQGN YYLTGSGAMA TDEVIMDGAR YIFAASGELK DATA SEQUENCE EKKDLNVGWV HRDGKRYFFN NREEQVGTEH AKKIIDISEH NGRINDWKKV DATA SEQUENCE IDENEVDGVI VRLGYSGKED KELAHNIKEL NRLGIPYGVY LYTYAENETD DATA SEQUENCE AENDAKQTIE LIKKYNMNLS YPIYYDVENW EYVNKSKRAP SDTDTWVKII DATA SEQUENCE NKYMDTMKQA GYQNVYVYSY RSLLQTRLKH PDILKHVNWV AAYTNALEWE DATA SEQUENCE NPYYSGEKGW QYTSSEYMKG IQGRVDVSVW Y 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 38 A HA 0.000 nan 4.320 nan 0.000 0.244 38 A C 0.000 177.572 177.584 -0.021 0.000 1.274 38 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 38 A CB 0.000 18.971 19.000 -0.049 0.000 0.831 39 A N 1.156 123.973 122.820 -0.006 0.000 1.948 39 A HA 0.836 5.160 4.320 0.008 0.000 0.197 39 A C 1.215 178.814 177.584 0.025 0.000 1.911 39 A CA 1.104 53.145 52.037 0.006 0.000 1.011 39 A CB -0.723 18.270 19.000 -0.012 0.000 1.119 39 A HN 2.550 nan 8.150 nan 0.000 0.621 40 A N 0.033 122.813 122.820 -0.066 0.000 2.401 40 A HA 0.612 4.936 4.320 0.008 0.000 0.259 40 A C -0.426 176.993 177.584 -0.275 0.000 1.103 40 A CA 0.121 51.989 52.037 -0.281 0.000 0.789 40 A CB -0.444 18.398 19.000 -0.263 0.000 1.035 40 A HN 1.419 nan 8.150 nan 0.000 0.491 41 Y N -1.813 118.073 120.300 -0.690 0.000 2.581 41 Y HA 0.620 5.175 4.550 0.008 0.000 0.337 41 Y C -1.347 174.191 175.900 -0.602 0.000 1.108 41 Y CA -2.099 55.709 58.100 -0.487 0.000 1.033 41 Y CB 0.455 38.770 38.460 -0.242 0.000 1.318 41 Y HN 0.629 nan 8.280 nan 0.000 0.459 42 W N 2.007 123.293 121.300 -0.024 0.000 2.238 42 W HA 0.399 5.063 4.660 0.008 0.000 0.321 42 W C -0.407 176.186 176.519 0.125 0.000 1.293 42 W CA 0.375 57.732 57.345 0.021 0.000 1.204 42 W CB 0.966 30.452 29.460 0.043 0.000 1.167 42 W HN 0.576 nan 8.180 nan 0.000 0.553 43 D N 2.420 123.019 120.400 0.332 0.000 2.404 43 D HA 0.368 5.013 4.640 0.008 0.000 0.267 43 D C 0.764 177.273 176.300 0.349 0.000 1.194 43 D CA 0.722 54.908 54.000 0.311 0.000 0.910 43 D CB 0.057 40.980 40.800 0.205 0.000 1.090 43 D HN 0.545 nan 8.370 nan 0.000 0.511 44 G N 3.623 112.599 108.800 0.294 0.000 2.591 44 G HA2 -0.366 3.598 3.960 0.008 0.000 0.298 44 G HA3 -0.366 3.598 3.960 0.008 0.000 0.298 44 G C 0.812 175.880 174.900 0.279 0.000 1.195 44 G CA 0.408 45.653 45.100 0.242 0.000 0.989 44 G HN 0.487 nan 8.290 nan 0.000 0.551 45 D N 0.399 120.877 120.400 0.131 0.000 2.363 45 D HA 0.177 4.822 4.640 0.008 0.000 0.220 45 D C 0.721 177.024 176.300 0.005 0.000 0.994 45 D CA 0.806 54.786 54.000 -0.033 0.000 0.890 45 D CB 0.005 40.516 40.800 -0.482 0.000 0.906 45 D HN 0.378 nan 8.370 nan 0.000 0.530 46 Y N -0.755 119.717 120.300 0.287 0.000 2.453 46 Y HA 0.354 4.909 4.550 0.008 0.000 0.326 46 Y C -0.322 175.651 175.900 0.123 0.000 1.186 46 Y CA -1.089 57.111 58.100 0.166 0.000 1.200 46 Y CB 0.890 39.366 38.460 0.027 0.000 1.247 46 Y HN -0.211 nan 8.280 nan 0.000 0.482 47 Y N 0.892 121.116 120.300 -0.127 0.000 2.331 47 Y HA 0.609 5.164 4.550 0.008 0.000 0.334 47 Y C -1.318 174.293 175.900 -0.483 0.000 0.960 47 Y CA -1.235 56.512 58.100 -0.589 0.000 1.130 47 Y CB 1.153 39.015 38.460 -0.996 0.000 1.164 47 Y HN 0.368 nan 8.280 nan 0.000 0.458 48 V N 7.426 126.648 119.914 -1.152 0.000 2.364 48 V HA 0.319 4.443 4.120 0.008 0.000 0.272 48 V C -0.030 175.472 176.094 -0.986 0.000 1.036 48 V CA -0.827 60.896 62.300 -0.962 0.000 0.880 48 V CB 0.867 31.927 31.823 -1.271 0.000 0.991 48 V HN 0.751 nan 8.190 nan 0.000 0.460 49 K N 2.523 122.618 120.400 -0.507 0.000 2.273 49 K HA 0.203 4.528 4.320 0.008 0.000 0.240 49 K C 0.842 177.315 176.600 -0.211 0.000 1.056 49 K CA -0.656 55.468 56.287 -0.272 0.000 0.910 49 K CB 0.386 32.840 32.500 -0.076 0.000 1.196 49 K HN 0.529 nan 8.250 nan 0.000 0.509 50 D N 1.348 121.692 120.400 -0.093 0.000 2.116 50 D HA -0.165 4.480 4.640 0.008 0.000 0.193 50 D C 0.431 176.697 176.300 -0.057 0.000 0.998 50 D CA 1.575 55.541 54.000 -0.058 0.000 0.836 50 D CB -0.508 40.283 40.800 -0.016 0.000 0.951 50 D HN 0.585 nan 8.370 nan 0.000 0.449 51 D N -0.879 119.487 120.400 -0.056 0.000 2.314 51 D HA 0.177 4.821 4.640 0.008 0.000 0.252 51 D C 1.544 177.797 176.300 -0.078 0.000 1.295 51 D CA 0.008 53.977 54.000 -0.052 0.000 0.995 51 D CB -0.109 40.667 40.800 -0.041 0.000 1.125 51 D HN 0.021 nan 8.370 nan 0.000 0.537 52 G N -1.766 106.995 108.800 -0.065 0.000 2.920 52 G HA2 0.109 4.074 3.960 0.008 0.000 0.208 52 G HA3 0.109 4.074 3.960 0.008 0.000 0.208 52 G C 0.333 175.168 174.900 -0.109 0.000 1.159 52 G CA 0.356 45.411 45.100 -0.075 0.000 0.784 52 G HN 0.599 nan 8.290 nan 0.000 0.535 53 S N -0.273 115.360 115.700 -0.111 0.000 2.585 53 S HA 0.521 4.996 4.470 0.008 0.000 0.277 53 S C -0.140 174.373 174.600 -0.145 0.000 1.241 53 S CA -0.764 57.371 58.200 -0.107 0.000 1.041 53 S CB 2.072 65.230 63.200 -0.070 0.000 0.987 53 S HN 0.114 nan 8.310 nan 0.000 0.512 54 K N 1.659 121.981 120.400 -0.129 0.000 2.298 54 K HA 0.447 4.772 4.320 0.008 0.000 0.280 54 K C 0.505 177.067 176.600 -0.064 0.000 1.032 54 K CA -0.240 55.976 56.287 -0.119 0.000 0.958 54 K CB 0.833 33.277 32.500 -0.093 0.000 0.978 54 K HN 0.831 nan 8.250 nan 0.000 0.472 55 A N 3.060 125.854 122.820 -0.044 0.000 2.483 55 A HA 0.014 4.338 4.320 0.008 0.000 0.238 55 A C -0.176 177.381 177.584 -0.045 0.000 1.070 55 A CA 0.352 52.372 52.037 -0.029 0.000 0.770 55 A CB 0.365 19.359 19.000 -0.009 0.000 1.008 55 A HN 0.769 nan 8.150 nan 0.000 0.497 56 Q N 0.874 120.628 119.800 -0.077 0.000 2.327 56 Q HA 0.410 4.754 4.340 0.008 0.000 0.265 56 Q C -0.582 175.341 176.000 -0.128 0.000 0.993 56 Q CA -0.156 55.596 55.803 -0.086 0.000 0.885 56 Q CB 1.596 30.315 28.738 -0.033 0.000 1.379 56 Q HN 1.041 nan 8.270 nan 0.000 0.408 57 S N 2.306 117.886 115.700 -0.199 0.000 3.447 57 S HA -0.241 4.234 4.470 0.008 0.000 0.371 57 S C -0.749 173.748 174.600 -0.172 0.000 0.951 57 S CA 1.796 59.901 58.200 -0.158 0.000 1.269 57 S CB -1.532 61.683 63.200 0.025 0.000 0.919 57 S HN 0.665 nan 8.310 nan 0.000 0.516 58 E N -1.441 118.459 120.200 -0.500 0.000 2.388 58 E HA 0.442 4.797 4.350 0.008 0.000 0.280 58 E C -1.158 175.220 176.600 -0.369 0.000 1.019 58 E CA -1.233 55.034 56.400 -0.222 0.000 0.806 58 E CB 0.543 30.217 29.700 -0.044 0.000 1.246 58 E HN 0.219 nan 8.360 nan 0.000 0.443 59 W N 2.307 123.646 121.300 0.064 0.000 2.272 59 W HA 0.425 5.090 4.660 0.007 0.000 0.318 59 W C 0.052 176.724 176.519 0.256 0.000 1.255 59 W CA -0.320 57.144 57.345 0.197 0.000 1.200 59 W CB 0.911 30.471 29.460 0.166 0.000 1.170 59 W HN 0.504 nan 8.180 nan 0.000 0.549 60 I N 0.912 121.778 120.570 0.493 0.000 2.689 60 I HA 0.607 4.781 4.170 0.008 0.000 0.299 60 I C -1.516 174.748 176.117 0.245 0.000 1.059 60 I CA -1.396 60.037 61.300 0.222 0.000 1.055 60 I CB 1.586 39.397 38.000 -0.315 0.000 1.243 60 I HN 0.265 nan 8.210 nan 0.000 0.425 61 F N 4.562 124.336 119.950 -0.293 0.000 2.426 61 F HA 0.489 5.020 4.527 0.008 0.000 0.348 61 F C -0.374 175.294 175.800 -0.221 0.000 1.124 61 F CA -0.389 57.242 58.000 -0.615 0.000 1.008 61 F CB 0.895 39.111 39.000 -1.305 0.000 1.139 61 F HN 0.661 nan 8.300 nan 0.000 0.452 62 D N 5.437 125.521 120.400 -0.526 0.000 2.317 62 D HA 0.109 4.754 4.640 0.008 0.000 0.234 62 D C 0.427 176.503 176.300 -0.374 0.000 1.112 62 D CA -0.010 53.883 54.000 -0.180 0.000 0.840 62 D CB 0.752 41.728 40.800 0.293 0.000 1.078 62 D HN 0.608 nan 8.370 nan 0.000 0.486 63 N N 2.931 121.561 118.700 -0.117 0.000 2.381 63 N HA -0.189 4.556 4.740 0.008 0.000 0.182 63 N C 1.324 176.847 175.510 0.022 0.000 1.025 63 N CA 0.504 53.547 53.050 -0.012 0.000 0.888 63 N CB 0.024 38.579 38.487 0.112 0.000 0.965 63 N HN 0.590 nan 8.380 nan 0.000 0.438 64 Y N 0.748 120.988 120.300 -0.101 0.000 2.184 64 Y HA -0.176 4.378 4.550 0.008 0.000 0.290 64 Y C 1.507 177.274 175.900 -0.222 0.000 1.129 64 Y CA 1.486 59.469 58.100 -0.194 0.000 1.144 64 Y CB -0.422 37.852 38.460 -0.310 0.000 0.995 64 Y HN -0.062 nan 8.280 nan 0.000 0.513 65 Y N 0.501 120.833 120.300 0.054 0.000 2.519 65 Y HA 0.107 4.662 4.550 0.008 0.000 0.287 65 Y C 0.666 176.510 175.900 -0.094 0.000 1.128 65 Y CA 0.345 58.444 58.100 -0.001 0.000 1.282 65 Y CB -0.093 38.571 38.460 0.341 0.000 1.027 65 Y HN -0.113 nan 8.280 nan 0.000 0.551 66 K N -0.323 120.022 120.400 -0.091 0.000 3.148 66 K HA -0.155 4.170 4.320 0.008 0.000 0.267 66 K C -0.367 176.105 176.600 -0.213 0.000 0.996 66 K CA 0.932 57.112 56.287 -0.178 0.000 0.737 66 K CB -1.910 30.628 32.500 0.062 0.000 1.308 66 K HN 0.335 nan 8.250 nan 0.000 0.470 67 A N -0.478 122.036 122.820 -0.509 0.000 2.539 67 A HA 0.701 5.026 4.320 0.008 0.000 0.296 67 A C -1.150 176.227 177.584 -0.346 0.000 1.073 67 A CA -0.923 50.984 52.037 -0.216 0.000 0.700 67 A CB 0.860 19.838 19.000 -0.037 0.000 1.296 67 A HN 0.255 nan 8.150 nan 0.000 0.405 68 W N 0.233 121.515 121.300 -0.030 0.000 2.313 68 W HA 0.657 5.321 4.660 0.008 0.000 0.328 68 W C -0.676 175.750 176.519 -0.156 0.000 1.197 68 W CA 0.374 57.805 57.345 0.144 0.000 1.235 68 W CB 0.984 30.555 29.460 0.186 0.000 1.158 68 W HN 0.477 nan 8.180 nan 0.000 0.578 69 F N 1.639 121.915 119.950 0.543 0.000 2.588 69 F HA 0.281 4.812 4.527 0.008 0.000 0.310 69 F C -0.929 174.930 175.800 0.098 0.000 1.082 69 F CA -1.387 56.770 58.000 0.262 0.000 0.929 69 F CB 1.338 40.420 39.000 0.136 0.000 1.254 69 F HN 0.126 nan 8.300 nan 0.000 0.455 70 Y N 4.327 124.467 120.300 -0.268 0.000 2.331 70 Y HA 0.600 5.155 4.550 0.008 0.000 0.338 70 Y C -0.959 174.729 175.900 -0.354 0.000 0.976 70 Y CA -1.155 56.431 58.100 -0.856 0.000 1.137 70 Y CB 0.592 38.093 38.460 -1.597 0.000 1.172 70 Y HN 0.288 nan 8.280 nan 0.000 0.478 71 I N 6.557 126.503 120.570 -1.040 0.000 2.315 71 I HA 0.209 4.383 4.170 0.008 0.000 0.291 71 I C 0.170 175.767 176.117 -0.867 0.000 1.006 71 I CA -0.612 60.308 61.300 -0.634 0.000 1.265 71 I CB 0.647 38.427 38.000 -0.367 0.000 1.387 71 I HN 0.700 nan 8.210 nan 0.000 0.475 72 N N 3.136 121.593 118.700 -0.404 0.000 2.364 72 N HA 0.087 4.832 4.740 0.008 0.000 0.264 72 N C 1.258 176.706 175.510 -0.104 0.000 1.263 72 N CA 0.002 52.949 53.050 -0.171 0.000 0.959 72 N CB 0.825 39.303 38.487 -0.015 0.000 1.204 72 N HN 0.602 nan 8.380 nan 0.000 0.550 73 S N -0.321 115.378 115.700 -0.002 0.000 2.442 73 S HA -0.161 4.314 4.470 0.008 0.000 0.236 73 S C 0.913 175.520 174.600 0.013 0.000 1.007 73 S CA 1.236 59.443 58.200 0.011 0.000 0.965 73 S CB -0.269 62.956 63.200 0.042 0.000 0.773 73 S HN 0.689 nan 8.310 nan 0.000 0.504 74 D N 0.401 120.808 120.400 0.012 0.000 2.340 74 D HA 0.228 4.872 4.640 0.008 0.000 0.220 74 D C 1.420 177.785 176.300 0.107 0.000 1.039 74 D CA 0.608 54.635 54.000 0.045 0.000 0.866 74 D CB -0.673 40.140 40.800 0.023 0.000 0.913 74 D HN 0.595 nan 8.370 nan 0.000 0.523 75 G N 0.292 109.122 108.800 0.050 0.000 2.176 75 G HA2 -0.310 3.655 3.960 0.008 0.000 0.253 75 G HA3 -0.310 3.655 3.960 0.008 0.000 0.253 75 G C 0.206 175.079 174.900 -0.045 0.000 0.979 75 G CA -0.037 45.135 45.100 0.120 0.000 0.641 75 G HN 0.480 nan 8.290 nan 0.000 0.530 76 R N -0.201 120.170 120.500 -0.215 0.000 2.540 76 R HA 0.560 4.905 4.340 0.008 0.000 0.287 76 R C 0.508 176.693 176.300 -0.191 0.000 0.980 76 R CA -0.764 55.113 56.100 -0.372 0.000 0.966 76 R CB 0.700 30.712 30.300 -0.479 0.000 1.106 76 R HN 0.488 nan 8.270 nan 0.000 0.480 77 Y N -0.325 119.906 120.300 -0.115 0.000 2.411 77 Y HA 0.218 4.772 4.550 0.008 0.000 0.333 77 Y C -0.134 175.713 175.900 -0.089 0.000 1.186 77 Y CA -0.754 57.315 58.100 -0.053 0.000 1.381 77 Y CB 0.533 39.030 38.460 0.061 0.000 1.273 77 Y HN 0.312 nan 8.280 nan 0.000 0.546 78 S N 4.171 119.906 115.700 0.059 0.000 2.564 78 S HA 0.301 4.776 4.470 0.008 0.000 0.278 78 S C -0.484 174.132 174.600 0.027 0.000 1.333 78 S CA -0.667 57.528 58.200 -0.008 0.000 1.048 78 S CB 0.498 63.718 63.200 0.033 0.000 0.900 78 S HN 0.759 nan 8.310 nan 0.000 0.505 79 Q N 1.155 120.902 119.800 -0.088 0.000 2.472 79 Q HA 0.460 4.805 4.340 0.008 0.000 0.281 79 Q C -1.080 174.818 176.000 -0.169 0.000 0.997 79 Q CA -1.130 54.618 55.803 -0.093 0.000 0.828 79 Q CB 0.642 29.400 28.738 0.034 0.000 1.443 79 Q HN 0.474 nan 8.270 nan 0.000 0.390 80 N N 0.749 119.309 118.700 -0.233 0.000 2.727 80 N HA -0.222 4.523 4.740 0.008 0.000 0.249 80 N C -1.244 174.141 175.510 -0.207 0.000 1.048 80 N CA 2.037 54.985 53.050 -0.170 0.000 0.714 80 N CB -1.030 37.444 38.487 -0.022 0.000 0.959 80 N HN 0.880 nan 8.380 nan 0.000 0.544 81 E N -2.024 117.859 120.200 -0.528 0.000 2.429 81 E HA 0.445 4.799 4.350 0.008 0.000 0.280 81 E C -1.322 175.030 176.600 -0.415 0.000 1.068 81 E CA -0.982 55.269 56.400 -0.248 0.000 0.837 81 E CB 0.635 30.296 29.700 -0.066 0.000 1.357 81 E HN 0.040 nan 8.360 nan 0.000 0.455 82 W N 0.496 121.802 121.300 0.009 0.000 2.381 82 W HA 0.444 5.108 4.660 0.007 0.000 0.329 82 W C -0.167 176.394 176.519 0.069 0.000 1.157 82 W CA -0.105 57.288 57.345 0.081 0.000 1.240 82 W CB 0.984 30.498 29.460 0.090 0.000 1.199 82 W HN 0.602 nan 8.180 nan 0.000 0.579 83 H N 1.317 120.560 119.070 0.288 0.000 2.991 83 H HA 0.453 5.013 4.556 0.008 0.000 0.304 83 H C 0.712 176.214 175.328 0.291 0.000 1.040 83 H CA 0.283 56.409 56.048 0.130 0.000 1.410 83 H CB 0.183 29.836 29.762 -0.182 0.000 1.529 83 H HN 0.643 nan 8.280 nan 0.000 0.509 84 G N 4.165 112.897 108.800 -0.113 0.000 2.596 84 G HA2 -0.456 3.509 3.960 0.008 0.000 0.304 84 G HA3 -0.456 3.509 3.960 0.008 0.000 0.304 84 G C 0.879 175.850 174.900 0.119 0.000 1.189 84 G CA 0.560 45.647 45.100 -0.022 0.000 0.986 84 G HN 0.612 nan 8.290 nan 0.000 0.548 85 N N 0.805 119.450 118.700 -0.091 0.000 2.461 85 N HA 0.163 4.908 4.740 0.008 0.000 0.188 85 N C -0.037 175.319 175.510 -0.257 0.000 1.134 85 N CA 0.786 53.620 53.050 -0.360 0.000 0.878 85 N CB -0.016 37.909 38.487 -0.938 0.000 0.972 85 N HN 0.498 nan 8.380 nan 0.000 0.456 86 Y N -0.896 119.666 120.300 0.436 0.000 2.509 86 Y HA 0.367 4.922 4.550 0.008 0.000 0.341 86 Y C -0.525 175.545 175.900 0.284 0.000 1.038 86 Y CA -1.184 57.120 58.100 0.341 0.000 1.089 86 Y CB 0.996 39.636 38.460 0.299 0.000 1.241 86 Y HN -0.100 nan 8.280 nan 0.000 0.468 87 Y N 3.031 123.295 120.300 -0.060 0.000 2.341 87 Y HA 0.556 5.111 4.550 0.008 0.000 0.338 87 Y C -1.624 174.161 175.900 -0.192 0.000 0.965 87 Y CA -1.269 56.495 58.100 -0.561 0.000 1.108 87 Y CB 0.882 38.625 38.460 -1.196 0.000 1.180 87 Y HN 0.418 nan 8.280 nan 0.000 0.458 88 L N 7.002 127.764 121.223 -0.767 0.000 2.257 88 L HA 0.401 4.746 4.340 0.008 0.000 0.290 88 L C 0.145 176.628 176.870 -0.644 0.000 1.044 88 L CA -0.568 54.000 54.840 -0.452 0.000 0.810 88 L CB 0.896 42.812 42.059 -0.239 0.000 1.193 88 L HN 0.729 nan 8.230 nan 0.000 0.425 89 K N 0.917 121.180 120.400 -0.229 0.000 2.136 89 K HA 0.173 4.497 4.320 0.008 0.000 0.237 89 K C 0.452 177.050 176.600 -0.004 0.000 1.048 89 K CA -0.481 55.797 56.287 -0.016 0.000 0.880 89 K CB 0.519 33.106 32.500 0.145 0.000 1.105 89 K HN 0.509 nan 8.250 nan 0.000 0.507 90 S N -0.251 115.496 115.700 0.080 0.000 2.546 90 S HA 0.167 4.642 4.470 0.008 0.000 0.290 90 S C 1.044 175.705 174.600 0.101 0.000 1.290 90 S CA 1.002 59.248 58.200 0.077 0.000 1.069 90 S CB -0.578 62.676 63.200 0.091 0.000 0.846 90 S HN 0.798 nan 8.310 nan 0.000 0.495 91 G N 3.223 112.045 108.800 0.038 0.000 2.199 91 G HA2 -0.084 3.881 3.960 0.008 0.000 0.254 91 G HA3 -0.084 3.881 3.960 0.008 0.000 0.254 91 G C 1.244 175.792 174.900 -0.586 0.000 0.982 91 G CA 0.572 45.569 45.100 -0.171 0.000 0.632 91 G HN 2.214 nan 8.290 nan 0.000 0.529 92 G N -1.721 106.922 108.800 -0.263 0.000 2.232 92 G HA2 -0.179 3.785 3.960 0.008 0.000 0.226 92 G HA3 -0.179 3.785 3.960 0.008 0.000 0.226 92 G C 0.437 175.049 174.900 -0.481 0.000 0.996 92 G CA 0.401 45.386 45.100 -0.191 0.000 0.626 92 G HN 1.429 nan 8.290 nan 0.000 0.509 93 Y N 1.328 121.387 120.300 -0.402 0.000 2.721 93 Y HA 0.397 4.952 4.550 0.008 0.000 0.329 93 Y C 1.347 177.050 175.900 -0.328 0.000 1.211 93 Y CA 0.098 57.829 58.100 -0.615 0.000 1.512 93 Y CB 0.378 38.620 38.460 -0.363 0.000 1.249 93 Y HN 0.315 nan 8.280 nan 0.000 0.549 94 M N 3.973 123.485 119.600 -0.145 0.000 2.246 94 M HA 0.308 4.793 4.480 0.008 0.000 0.350 94 M C 0.119 176.461 176.300 0.070 0.000 1.406 94 M CA -0.224 55.112 55.300 0.061 0.000 1.089 94 M CB 0.243 32.960 32.600 0.195 0.000 1.782 94 M HN 0.857 nan 8.290 nan 0.000 0.457 95 A N 5.602 128.471 122.820 0.082 0.000 2.462 95 A HA 0.274 4.599 4.320 0.008 0.000 0.243 95 A C -0.483 177.110 177.584 0.015 0.000 1.076 95 A CA 0.136 52.207 52.037 0.057 0.000 0.773 95 A CB 0.394 19.438 19.000 0.074 0.000 1.010 95 A HN 0.900 nan 8.150 nan 0.000 0.493 96 Q N 0.522 120.302 119.800 -0.034 0.000 2.295 96 Q HA 0.287 4.632 4.340 0.008 0.000 0.268 96 Q C -0.860 175.059 176.000 -0.134 0.000 1.010 96 Q CA -0.642 55.121 55.803 -0.066 0.000 0.856 96 Q CB 1.589 30.337 28.738 0.017 0.000 1.349 96 Q HN 0.936 nan 8.270 nan 0.000 0.412 97 N N 1.815 120.372 118.700 -0.238 0.000 2.725 97 N HA -0.243 4.502 4.740 0.008 0.000 0.251 97 N C -1.305 174.046 175.510 -0.264 0.000 1.031 97 N CA 1.526 54.441 53.050 -0.225 0.000 0.720 97 N CB -0.746 37.717 38.487 -0.039 0.000 0.930 97 N HN 0.657 nan 8.380 nan 0.000 0.543 98 E N -1.444 118.399 120.200 -0.596 0.000 2.407 98 E HA 0.323 4.678 4.350 0.008 0.000 0.279 98 E C -1.294 175.133 176.600 -0.289 0.000 1.012 98 E CA -1.006 55.236 56.400 -0.264 0.000 0.800 98 E CB 0.726 30.404 29.700 -0.038 0.000 1.276 98 E HN 0.166 nan 8.360 nan 0.000 0.452 99 W N 1.437 122.834 121.300 0.162 0.000 2.218 99 W HA 0.416 5.082 4.660 0.009 0.000 0.326 99 W C -0.043 176.664 176.519 0.313 0.000 1.276 99 W CA -0.424 57.110 57.345 0.315 0.000 1.210 99 W CB 0.794 30.426 29.460 0.287 0.000 1.143 99 W HN 0.298 nan 8.180 nan 0.000 0.563 100 I N 3.257 124.220 120.570 0.655 0.000 2.533 100 I HA 0.137 4.312 4.170 0.008 0.000 0.290 100 I C -1.248 175.086 176.117 0.361 0.000 1.056 100 I CA -1.572 59.931 61.300 0.338 0.000 1.057 100 I CB 1.614 39.533 38.000 -0.136 0.000 1.240 100 I HN 0.336 nan 8.210 nan 0.000 0.423 101 Y N 5.363 125.563 120.300 -0.167 0.000 2.335 101 Y HA 0.321 4.876 4.550 0.008 0.000 0.339 101 Y C -0.060 175.712 175.900 -0.213 0.000 0.987 101 Y CA -0.258 57.507 58.100 -0.560 0.000 1.140 101 Y CB 0.751 38.431 38.460 -1.300 0.000 1.173 101 Y HN 0.461 nan 8.280 nan 0.000 0.486 102 D N 3.573 123.665 120.400 -0.515 0.000 2.329 102 D HA 0.144 4.789 4.640 0.008 0.000 0.232 102 D C 0.115 176.188 176.300 -0.378 0.000 1.088 102 D CA 0.039 53.916 54.000 -0.206 0.000 0.835 102 D CB 1.778 42.727 40.800 0.248 0.000 1.078 102 D HN 0.713 nan 8.370 nan 0.000 0.495 103 S N 2.979 118.590 115.700 -0.148 0.000 2.453 103 S HA -0.087 4.387 4.470 0.008 0.000 0.231 103 S C 1.490 176.060 174.600 -0.051 0.000 1.005 103 S CA 0.573 58.762 58.200 -0.020 0.000 0.949 103 S CB -0.023 63.231 63.200 0.091 0.000 0.774 103 S HN 0.593 nan 8.310 nan 0.000 0.510 104 N N 0.246 118.874 118.700 -0.119 0.000 2.171 104 N HA -0.049 4.696 4.740 0.008 0.000 0.184 104 N C 0.944 176.308 175.510 -0.244 0.000 1.021 104 N CA 1.103 54.016 53.050 -0.229 0.000 0.854 104 N CB -0.191 38.065 38.487 -0.384 0.000 0.994 104 N HN 0.359 nan 8.380 nan 0.000 0.426 105 Y N 0.763 121.082 120.300 0.031 0.000 2.544 105 Y HA 0.180 4.734 4.550 0.008 0.000 0.286 105 Y C 0.079 176.031 175.900 0.087 0.000 1.141 105 Y CA 0.093 58.264 58.100 0.118 0.000 1.299 105 Y CB -0.078 38.512 38.460 0.217 0.000 1.030 105 Y HN -0.158 nan 8.280 nan 0.000 0.543 106 K N 0.743 121.170 120.400 0.045 0.000 3.257 106 K HA -0.186 4.139 4.320 0.008 0.000 0.270 106 K C -0.149 176.424 176.600 -0.045 0.000 0.984 106 K CA 0.775 57.060 56.287 -0.002 0.000 0.739 106 K CB -1.548 31.019 32.500 0.111 0.000 1.351 106 K HN 0.204 nan 8.250 nan 0.000 0.463 107 S N -0.623 114.842 115.700 -0.391 0.000 2.547 107 S HA 0.547 5.022 4.470 0.008 0.000 0.270 107 S C -1.394 172.880 174.600 -0.544 0.000 1.150 107 S CA -1.021 57.005 58.200 -0.290 0.000 0.850 107 S CB 0.771 63.862 63.200 -0.182 0.000 1.118 107 S HN 0.334 nan 8.310 nan 0.000 0.461 108 W N 2.717 123.948 121.300 -0.115 0.000 2.202 108 W HA 0.601 5.265 4.660 0.007 0.000 0.332 108 W C -0.390 176.011 176.519 -0.196 0.000 1.263 108 W CA -0.143 57.252 57.345 0.084 0.000 1.223 108 W CB 0.490 30.070 29.460 0.201 0.000 1.128 108 W HN 0.447 nan 8.180 nan 0.000 0.573 109 F N 1.304 121.654 119.950 0.668 0.000 2.599 109 F HA 0.352 4.883 4.527 0.008 0.000 0.311 109 F C -0.986 175.087 175.800 0.454 0.000 1.076 109 F CA -1.433 56.851 58.000 0.473 0.000 0.937 109 F CB 1.413 40.582 39.000 0.282 0.000 1.282 109 F HN 0.132 nan 8.300 nan 0.000 0.460 110 Y N 3.378 123.696 120.300 0.030 0.000 2.350 110 Y HA 0.628 5.182 4.550 0.008 0.000 0.338 110 Y C -1.666 174.072 175.900 -0.270 0.000 0.961 110 Y CA -1.146 56.708 58.100 -0.410 0.000 1.100 110 Y CB 0.947 38.740 38.460 -1.111 0.000 1.179 110 Y HN 0.316 nan 8.280 nan 0.000 0.454 111 L N 6.853 127.631 121.223 -0.741 0.000 2.264 111 L HA 0.409 4.754 4.340 0.008 0.000 0.289 111 L C 0.219 176.679 176.870 -0.683 0.000 1.044 111 L CA -0.499 54.065 54.840 -0.461 0.000 0.807 111 L CB 1.025 42.946 42.059 -0.230 0.000 1.192 111 L HN 0.755 nan 8.230 nan 0.000 0.425 112 K N 1.035 121.237 120.400 -0.331 0.000 2.386 112 K HA 0.133 4.458 4.320 0.008 0.000 0.249 112 K C 1.307 177.832 176.600 -0.125 0.000 1.055 112 K CA 0.213 56.396 56.287 -0.173 0.000 0.930 112 K CB 0.448 32.907 32.500 -0.069 0.000 1.230 112 K HN 0.638 nan 8.250 nan 0.000 0.507 113 S N 0.536 116.207 115.700 -0.048 0.000 2.419 113 S HA -0.153 4.322 4.470 0.008 0.000 0.233 113 S C 1.169 175.757 174.600 -0.021 0.000 1.016 113 S CA 1.700 59.885 58.200 -0.025 0.000 0.974 113 S CB -0.389 62.809 63.200 -0.004 0.000 0.786 113 S HN 0.724 nan 8.310 nan 0.000 0.492 114 D N -0.004 120.376 120.400 -0.034 0.000 2.328 114 D HA 0.277 4.922 4.640 0.008 0.000 0.221 114 D C 1.423 177.718 176.300 -0.007 0.000 1.072 114 D CA 0.551 54.524 54.000 -0.045 0.000 0.850 114 D CB -0.431 40.334 40.800 -0.058 0.000 0.922 114 D HN 0.583 nan 8.370 nan 0.000 0.516 115 G N -0.059 108.747 108.800 0.010 0.000 2.253 115 G HA2 -0.230 3.735 3.960 0.008 0.000 0.251 115 G HA3 -0.230 3.735 3.960 0.008 0.000 0.251 115 G C 0.582 175.531 174.900 0.082 0.000 0.998 115 G CA 0.192 45.350 45.100 0.096 0.000 0.621 115 G HN 0.857 nan 8.290 nan 0.000 0.524 116 A N 0.384 123.160 122.820 -0.073 0.000 2.425 116 A HA 0.615 4.940 4.320 0.008 0.000 0.249 116 A C 0.400 177.857 177.584 -0.211 0.000 1.084 116 A CA 0.190 51.993 52.037 -0.389 0.000 0.781 116 A CB -0.085 18.662 19.000 -0.422 0.000 1.019 116 A HN 1.662 nan 8.150 nan 0.000 0.490 117 Y N 0.868 121.081 120.300 -0.145 0.000 2.497 117 Y HA 0.483 5.038 4.550 0.008 0.000 0.334 117 Y C 0.525 176.391 175.900 -0.056 0.000 1.199 117 Y CA -0.959 57.107 58.100 -0.057 0.000 1.425 117 Y CB 0.040 38.531 38.460 0.051 0.000 1.291 117 Y HN 0.798 nan 8.280 nan 0.000 0.562 118 A N 5.134 127.938 122.820 -0.026 0.000 2.462 118 A HA 0.399 4.724 4.320 0.008 0.000 0.243 118 A C -0.252 177.408 177.584 0.128 0.000 1.076 118 A CA -0.001 51.940 52.037 -0.161 0.000 0.773 118 A CB -0.349 18.263 19.000 -0.647 0.000 1.010 118 A HN 1.081 nan 8.150 nan 0.000 0.493 119 H N 0.126 119.179 119.070 -0.029 0.000 3.085 119 H HA 0.360 4.921 4.556 0.008 0.000 0.356 119 H C -0.694 174.586 175.328 -0.079 0.000 1.178 119 H CA -0.543 55.526 56.048 0.036 0.000 1.214 119 H CB 0.317 30.161 29.762 0.136 0.000 1.881 119 H HN 0.788 nan 8.280 nan 0.000 0.538 120 Q N 0.667 120.378 119.800 -0.147 0.000 2.435 120 Q HA -0.244 4.101 4.340 0.008 0.000 0.312 120 Q C -0.657 175.233 176.000 -0.183 0.000 1.333 120 Q CA 1.874 57.583 55.803 -0.157 0.000 0.883 120 Q CB -1.157 27.555 28.738 -0.042 0.000 1.170 120 Q HN 0.857 nan 8.270 nan 0.000 0.443 121 E N -1.808 118.146 120.200 -0.411 0.000 2.401 121 E HA 0.479 4.834 4.350 0.008 0.000 0.280 121 E C -1.362 175.158 176.600 -0.132 0.000 1.039 121 E CA -1.047 55.290 56.400 -0.104 0.000 0.814 121 E CB 0.689 30.355 29.700 -0.057 0.000 1.275 121 E HN 0.125 nan 8.360 nan 0.000 0.448 122 W N 0.872 122.309 121.300 0.228 0.000 2.381 122 W HA 0.392 5.056 4.660 0.007 0.000 0.329 122 W C -0.008 176.766 176.519 0.425 0.000 1.157 122 W CA -0.150 57.407 57.345 0.354 0.000 1.240 122 W CB 1.436 31.019 29.460 0.205 0.000 1.199 122 W HN 0.256 nan 8.180 nan 0.000 0.579 123 Q N 2.666 122.924 119.800 0.763 0.000 2.305 123 Q HA 0.318 4.662 4.340 0.008 0.000 0.271 123 Q C -1.533 174.572 176.000 0.175 0.000 1.046 123 Q CA -1.309 54.736 55.803 0.404 0.000 0.798 123 Q CB 2.780 31.624 28.738 0.177 0.000 1.286 123 Q HN 0.451 nan 8.270 nan 0.000 0.435 124 L N 4.052 125.043 121.223 -0.387 0.000 2.261 124 L HA 0.493 4.837 4.340 0.008 0.000 0.289 124 L C -1.160 175.487 176.870 -0.370 0.000 1.059 124 L CA 0.208 54.562 54.840 -0.809 0.000 0.816 124 L CB 0.213 41.508 42.059 -1.275 0.000 1.191 124 L HN 0.517 nan 8.230 nan 0.000 0.431 125 I N 4.823 125.295 120.570 -0.163 0.000 2.499 125 I HA 0.428 4.602 4.170 0.008 0.000 0.288 125 I C 0.976 177.133 176.117 0.068 0.000 1.048 125 I CA -0.836 60.386 61.300 -0.131 0.000 1.062 125 I CB 1.875 39.648 38.000 -0.379 0.000 1.238 125 I HN 0.703 nan 8.210 nan 0.000 0.426 126 G N 4.746 113.559 108.800 0.021 0.000 2.356 126 G HA2 -0.377 3.588 3.960 0.008 0.000 0.296 126 G HA3 -0.377 3.588 3.960 0.008 0.000 0.296 126 G C 0.623 175.535 174.900 0.021 0.000 1.022 126 G CA 1.017 46.149 45.100 0.053 0.000 0.961 126 G HN 1.008 nan 8.290 nan 0.000 0.510 127 N N -2.119 116.544 118.700 -0.061 0.000 2.741 127 N HA -0.181 4.564 4.740 0.008 0.000 0.251 127 N C 0.202 175.635 175.510 -0.128 0.000 1.112 127 N CA 2.218 55.201 53.050 -0.112 0.000 0.750 127 N CB -0.676 37.774 38.487 -0.061 0.000 1.119 127 N HN 0.947 nan 8.380 nan 0.000 0.561 128 K N -0.869 119.462 120.400 -0.115 0.000 2.435 128 K HA 0.387 4.712 4.320 0.008 0.000 0.251 128 K C -0.887 175.554 176.600 -0.266 0.000 0.954 128 K CA -0.631 55.558 56.287 -0.164 0.000 0.820 128 K CB 1.093 33.511 32.500 -0.136 0.000 1.292 128 K HN 0.054 nan 8.250 nan 0.000 0.436 129 W N 1.461 122.642 121.300 -0.199 0.000 2.365 129 W HA 0.343 5.007 4.660 0.007 0.000 0.316 129 W C -0.477 175.896 176.519 -0.244 0.000 1.164 129 W CA -0.123 57.189 57.345 -0.056 0.000 1.204 129 W CB 0.660 30.100 29.460 -0.034 0.000 1.213 129 W HN 0.417 nan 8.180 nan 0.000 0.539 130 Y N 1.850 122.443 120.300 0.489 0.000 2.536 130 Y HA 0.389 4.943 4.550 0.007 0.000 0.347 130 Y C -0.932 174.897 175.900 -0.119 0.000 1.000 130 Y CA -1.482 56.684 58.100 0.109 0.000 1.051 130 Y CB 1.676 40.127 38.460 -0.015 0.000 1.259 130 Y HN 0.289 nan 8.280 nan 0.000 0.468 131 Y N 2.137 122.056 120.300 -0.636 0.000 2.409 131 Y HA 0.644 5.199 4.550 0.007 0.000 0.343 131 Y C -1.898 173.501 175.900 -0.836 0.000 0.973 131 Y CA -1.886 55.625 58.100 -0.982 0.000 1.064 131 Y CB 0.886 38.426 38.460 -1.535 0.000 1.207 131 Y HN 0.473 nan 8.280 nan 0.000 0.452 132 F N 5.191 124.528 119.950 -1.022 0.000 2.444 132 F HA 0.516 5.048 4.527 0.008 0.000 0.342 132 F C 0.153 175.543 175.800 -0.682 0.000 1.121 132 F CA -0.871 56.803 58.000 -0.545 0.000 0.997 132 F CB 1.484 40.348 39.000 -0.227 0.000 1.130 132 F HN 0.349 nan 8.300 nan 0.000 0.454 133 K N 1.292 121.647 120.400 -0.075 0.000 2.318 133 K HA 0.259 4.584 4.320 0.008 0.000 0.243 133 K C -0.047 176.638 176.600 0.142 0.000 1.047 133 K CA -1.079 55.253 56.287 0.076 0.000 0.937 133 K CB 0.591 33.200 32.500 0.182 0.000 1.225 133 K HN 0.481 nan 8.250 nan 0.000 0.506 134 K N 0.619 121.078 120.400 0.099 0.000 2.485 134 K HA -0.175 4.150 4.320 0.008 0.000 0.277 134 K C -0.417 176.295 176.600 0.186 0.000 0.990 134 K CA 0.431 56.663 56.287 -0.093 0.000 0.994 134 K CB 0.205 32.409 32.500 -0.494 0.000 0.906 134 K HN 0.548 nan 8.250 nan 0.000 0.488 135 W N 1.946 123.341 121.300 0.160 0.000 2.589 135 W HA -0.254 4.410 4.660 0.008 0.000 0.272 135 W C 0.890 177.220 176.519 -0.315 0.000 1.060 135 W CA 1.019 58.338 57.345 -0.043 0.000 0.533 135 W CB -2.367 27.090 29.460 -0.005 0.000 2.084 135 W HN 1.047 nan 8.180 nan 0.000 1.371 136 G N -1.474 107.453 108.800 0.212 0.000 2.175 136 G HA2 -0.346 3.619 3.960 0.008 0.000 0.244 136 G HA3 -0.346 3.619 3.960 0.008 0.000 0.244 136 G C -0.062 174.928 174.900 0.150 0.000 0.982 136 G CA 0.136 45.367 45.100 0.219 0.000 0.641 136 G HN 0.263 nan 8.290 nan 0.000 0.527 137 Y N 0.844 121.176 120.300 0.054 0.000 2.729 137 Y HA 0.315 4.869 4.550 0.008 0.000 0.331 137 Y C 1.428 177.295 175.900 -0.055 0.000 1.208 137 Y CA 0.292 58.273 58.100 -0.197 0.000 1.521 137 Y CB 0.433 38.845 38.460 -0.081 0.000 1.233 137 Y HN 0.345 nan 8.280 nan 0.000 0.539 138 M N 4.071 123.702 119.600 0.052 0.000 2.269 138 M HA 0.237 4.722 4.480 0.008 0.000 0.350 138 M C 0.089 176.359 176.300 -0.049 0.000 1.429 138 M CA -0.186 55.095 55.300 -0.033 0.000 1.063 138 M CB 0.223 32.895 32.600 0.120 0.000 1.841 138 M HN 0.803 nan 8.290 nan 0.000 0.455 139 A N 6.294 129.027 122.820 -0.146 0.000 2.477 139 A HA 0.378 4.703 4.320 0.008 0.000 0.246 139 A C -0.525 176.995 177.584 -0.107 0.000 1.078 139 A CA -0.095 51.891 52.037 -0.084 0.000 0.770 139 A CB 0.171 19.132 19.000 -0.064 0.000 1.011 139 A HN 0.854 nan 8.150 nan 0.000 0.494 140 K N 0.447 120.782 120.400 -0.108 0.000 2.542 140 K HA 0.567 4.892 4.320 0.008 0.000 0.259 140 K C -0.327 176.167 176.600 -0.176 0.000 0.932 140 K CA -0.302 55.915 56.287 -0.117 0.000 0.820 140 K CB 1.137 33.628 32.500 -0.014 0.000 1.345 140 K HN 0.646 nan 8.250 nan 0.000 0.432 141 S N 0.644 116.200 115.700 -0.240 0.000 3.559 141 S HA -0.259 4.216 4.470 0.008 0.000 0.369 141 S C -0.725 173.651 174.600 -0.373 0.000 0.987 141 S CA 1.628 59.705 58.200 -0.205 0.000 1.187 141 S CB -1.836 61.373 63.200 0.015 0.000 0.914 141 S HN 0.796 nan 8.310 nan 0.000 0.480 142 Q N -2.026 117.197 119.800 -0.961 0.000 2.578 142 Q HA 0.571 4.916 4.340 0.008 0.000 0.284 142 Q C -1.207 174.276 176.000 -0.862 0.000 0.960 142 Q CA -1.254 54.170 55.803 -0.633 0.000 0.809 142 Q CB 0.538 29.158 28.738 -0.196 0.000 1.462 142 Q HN 0.251 nan 8.270 nan 0.000 0.392 143 W N 0.983 122.154 121.300 -0.215 0.000 2.184 143 W HA 0.365 5.030 4.660 0.008 0.000 0.338 143 W C 0.089 176.548 176.519 -0.100 0.000 1.257 143 W CA 0.325 57.641 57.345 -0.048 0.000 1.243 143 W CB 0.939 30.444 29.460 0.075 0.000 1.122 143 W HN 0.640 nan 8.180 nan 0.000 0.585 144 Q N 2.205 122.148 119.800 0.238 0.000 2.616 144 Q HA 0.435 4.779 4.340 0.008 0.000 0.250 144 Q C 0.364 176.518 176.000 0.257 0.000 0.991 144 Q CA 0.271 56.104 55.803 0.049 0.000 0.707 144 Q CB 0.784 29.329 28.738 -0.321 0.000 1.247 144 Q HN 0.716 nan 8.270 nan 0.000 0.491 145 G N 2.187 111.098 108.800 0.185 0.000 2.596 145 G HA2 -0.387 3.578 3.960 0.008 0.000 0.304 145 G HA3 -0.387 3.578 3.960 0.008 0.000 0.304 145 G C 0.695 175.738 174.900 0.238 0.000 1.189 145 G CA 0.667 45.873 45.100 0.176 0.000 0.986 145 G HN 1.287 nan 8.290 nan 0.000 0.548 146 S N -0.141 115.652 115.700 0.155 0.000 2.605 146 S HA 0.502 4.977 4.470 0.008 0.000 0.217 146 S C 0.446 175.083 174.600 0.062 0.000 0.958 146 S CA 0.526 58.779 58.200 0.089 0.000 0.919 146 S CB 0.013 62.961 63.200 -0.421 0.000 0.780 146 S HN 0.637 nan 8.310 nan 0.000 0.507 147 Y N 0.363 120.893 120.300 0.384 0.000 2.487 147 Y HA 0.678 5.232 4.550 0.007 0.000 0.337 147 Y C -0.611 175.431 175.900 0.236 0.000 1.076 147 Y CA -1.737 56.515 58.100 0.254 0.000 1.115 147 Y CB 0.951 39.512 38.460 0.169 0.000 1.235 147 Y HN 0.182 nan 8.280 nan 0.000 0.468 148 F N 2.947 122.872 119.950 -0.041 0.000 2.529 148 F HA 0.576 5.108 4.527 0.007 0.000 0.320 148 F C -1.748 173.952 175.800 -0.167 0.000 1.118 148 F CA -1.043 56.723 58.000 -0.389 0.000 0.915 148 F CB 0.909 39.345 39.000 -0.941 0.000 1.161 148 F HN 0.173 nan 8.300 nan 0.000 0.445 149 L N 5.927 126.753 121.223 -0.662 0.000 2.289 149 L HA 0.299 4.644 4.340 0.008 0.000 0.285 149 L C -0.032 176.592 176.870 -0.411 0.000 1.049 149 L CA -0.650 53.964 54.840 -0.377 0.000 0.804 149 L CB 0.658 42.529 42.059 -0.313 0.000 1.195 149 L HN 0.737 nan 8.230 nan 0.000 0.428 150 N N 1.658 120.294 118.700 -0.106 0.000 2.328 150 N HA 0.091 4.836 4.740 0.008 0.000 0.277 150 N C 1.187 176.681 175.510 -0.027 0.000 1.286 150 N CA 0.128 53.185 53.050 0.013 0.000 0.949 150 N CB 0.042 38.559 38.487 0.050 0.000 1.136 150 N HN 0.578 nan 8.380 nan 0.000 0.550 151 G N -1.859 106.955 108.800 0.024 0.000 2.509 151 G HA2 -0.182 3.783 3.960 0.008 0.000 0.218 151 G HA3 -0.182 3.783 3.960 0.008 0.000 0.218 151 G C 0.829 175.734 174.900 0.010 0.000 1.124 151 G CA 0.382 45.495 45.100 0.023 0.000 0.776 151 G HN 0.529 nan 8.290 nan 0.000 0.547 152 Q N -0.435 119.355 119.800 -0.016 0.000 2.319 152 Q HA 0.198 4.543 4.340 0.008 0.000 0.202 152 Q C 1.799 177.778 176.000 -0.036 0.000 0.896 152 Q CA 0.590 56.358 55.803 -0.059 0.000 0.942 152 Q CB 0.806 29.503 28.738 -0.069 0.000 1.083 152 Q HN 0.516 nan 8.270 nan 0.000 0.510 153 G N 0.845 109.640 108.800 -0.008 0.000 2.225 153 G HA2 -0.300 3.665 3.960 0.008 0.000 0.254 153 G HA3 -0.300 3.665 3.960 0.008 0.000 0.254 153 G C 0.416 175.275 174.900 -0.068 0.000 0.988 153 G CA 0.120 45.250 45.100 0.050 0.000 0.625 153 G HN 0.570 nan 8.290 nan 0.000 0.527 154 A N 0.891 123.599 122.820 -0.187 0.000 2.401 154 A HA 0.690 5.014 4.320 0.008 0.000 0.259 154 A C 0.749 178.212 177.584 -0.202 0.000 1.103 154 A CA 0.572 52.339 52.037 -0.449 0.000 0.789 154 A CB 0.338 19.161 19.000 -0.294 0.000 1.035 154 A HN 1.264 nan 8.150 nan 0.000 0.491 155 M N 4.283 123.802 119.600 -0.135 0.000 2.284 155 M HA 0.210 4.695 4.480 0.008 0.000 0.351 155 M C -0.027 176.277 176.300 0.007 0.000 1.443 155 M CA 0.261 55.585 55.300 0.040 0.000 1.031 155 M CB -0.191 32.493 32.600 0.139 0.000 1.893 155 M HN 0.625 nan 8.290 nan 0.000 0.456 156 I N 3.107 123.693 120.570 0.026 0.000 2.532 156 I HA 0.377 4.552 4.170 0.008 0.000 0.292 156 I C -1.033 175.046 176.117 -0.063 0.000 1.014 156 I CA -0.653 60.636 61.300 -0.017 0.000 1.340 156 I CB 1.160 39.155 38.000 -0.009 0.000 1.422 156 I HN 0.696 nan 8.210 nan 0.000 0.528 157 Q N 3.579 123.319 119.800 -0.101 0.000 2.359 157 Q HA 0.383 4.728 4.340 0.008 0.000 0.274 157 Q C -0.979 174.896 176.000 -0.207 0.000 1.074 157 Q CA -0.968 54.746 55.803 -0.148 0.000 0.810 157 Q CB 1.892 30.584 28.738 -0.076 0.000 1.342 157 Q HN 0.761 nan 8.270 nan 0.000 0.427 158 N N 1.721 120.219 118.700 -0.337 0.000 2.714 158 N HA -0.183 4.561 4.740 0.008 0.000 0.253 158 N C -1.286 174.027 175.510 -0.328 0.000 1.024 158 N CA 1.222 54.080 53.050 -0.319 0.000 0.726 158 N CB -0.604 37.831 38.487 -0.085 0.000 0.908 158 N HN 0.669 nan 8.380 nan 0.000 0.542 159 E N -0.857 118.964 120.200 -0.630 0.000 2.321 159 E HA 0.259 4.614 4.350 0.008 0.000 0.278 159 E C -0.620 175.766 176.600 -0.357 0.000 0.902 159 E CA -0.658 55.554 56.400 -0.314 0.000 0.758 159 E CB 1.250 30.860 29.700 -0.150 0.000 1.213 159 E HN 0.130 nan 8.360 nan 0.000 0.426 160 W N 2.638 123.981 121.300 0.072 0.000 2.170 160 W HA 0.311 4.976 4.660 0.008 0.000 0.336 160 W C -0.235 176.319 176.519 0.059 0.000 1.283 160 W CA -0.210 57.232 57.345 0.162 0.000 1.224 160 W CB 0.484 30.048 29.460 0.174 0.000 1.132 160 W HN 0.251 nan 8.180 nan 0.000 0.571 161 L N 4.646 126.117 121.223 0.414 0.000 2.439 161 L HA 0.379 4.724 4.340 0.008 0.000 0.270 161 L C -1.724 175.296 176.870 0.250 0.000 0.972 161 L CA -1.097 53.823 54.840 0.132 0.000 0.836 161 L CB 0.886 42.758 42.059 -0.313 0.000 1.255 161 L HN 0.393 nan 8.230 nan 0.000 0.404 162 Y N 4.174 124.469 120.300 -0.008 0.000 2.367 162 Y HA 0.482 5.038 4.550 0.009 0.000 0.342 162 Y C -0.606 175.244 175.900 -0.082 0.000 0.979 162 Y CA -0.148 57.793 58.100 -0.264 0.000 1.161 162 Y CB 0.856 38.970 38.460 -0.576 0.000 1.155 162 Y HN 0.667 nan 8.280 nan 0.000 0.503 163 D N 8.697 128.823 120.400 -0.456 0.000 2.427 163 D HA 0.295 4.940 4.640 0.008 0.000 0.226 163 D C -2.133 173.996 176.300 -0.285 0.000 1.076 163 D CA -2.545 51.375 54.000 -0.133 0.000 0.849 163 D CB 2.082 43.056 40.800 0.290 0.000 1.052 163 D HN 0.326 nan 8.370 nan 0.000 0.515 164 P HA -0.073 nan 4.420 nan 0.000 0.219 164 P C 0.999 178.301 177.300 0.003 0.000 1.146 164 P CA 0.862 63.981 63.100 0.032 0.000 0.808 164 P CB 0.283 32.069 31.700 0.144 0.000 0.779 165 A N -1.784 121.030 122.820 -0.009 0.000 2.019 165 A HA -0.178 4.147 4.320 0.008 0.000 0.219 165 A C 1.425 178.827 177.584 -0.304 0.000 1.164 165 A CA 1.455 53.400 52.037 -0.153 0.000 0.644 165 A CB -1.479 17.404 19.000 -0.194 0.000 0.805 165 A HN 0.225 nan 8.150 nan 0.000 0.449 166 Y N -1.358 118.960 120.300 0.031 0.000 2.445 166 Y HA 0.233 4.788 4.550 0.007 0.000 0.247 166 Y C 1.055 177.019 175.900 0.106 0.000 1.129 166 Y CA 0.204 58.366 58.100 0.104 0.000 1.251 166 Y CB 0.233 38.786 38.460 0.155 0.000 1.176 166 Y HN 0.169 nan 8.280 nan 0.000 0.522 167 S N 0.650 116.386 115.700 0.060 0.000 3.628 167 S HA 0.010 4.484 4.470 0.008 0.000 0.373 167 S C 0.006 174.595 174.600 -0.019 0.000 0.968 167 S CA 0.492 58.700 58.200 0.013 0.000 1.215 167 S CB -1.570 61.705 63.200 0.125 0.000 0.912 167 S HN 0.647 nan 8.310 nan 0.000 0.495 168 A N 0.011 122.588 122.820 -0.405 0.000 2.566 168 A HA 0.716 5.041 4.320 0.008 0.000 0.290 168 A C -1.384 175.805 177.584 -0.659 0.000 1.071 168 A CA -0.860 50.984 52.037 -0.321 0.000 0.658 168 A CB 0.716 19.627 19.000 -0.149 0.000 1.285 168 A HN 0.258 nan 8.150 nan 0.000 0.427 169 Y N -0.346 119.790 120.300 -0.274 0.000 2.310 169 Y HA 0.646 5.200 4.550 0.007 0.000 0.326 169 Y C -0.321 175.315 175.900 -0.440 0.000 1.151 169 Y CA 0.510 58.540 58.100 -0.117 0.000 1.195 169 Y CB 1.089 39.604 38.460 0.092 0.000 1.210 169 Y HN 0.505 nan 8.280 nan 0.000 0.483 170 F N 1.371 121.589 119.950 0.447 0.000 2.593 170 F HA 0.411 4.943 4.527 0.007 0.000 0.320 170 F C -1.149 174.851 175.800 0.333 0.000 1.060 170 F CA -1.400 56.800 58.000 0.333 0.000 0.940 170 F CB 1.447 40.534 39.000 0.145 0.000 1.268 170 F HN 0.286 nan 8.300 nan 0.000 0.475 171 Y N 3.220 123.503 120.300 -0.029 0.000 2.326 171 Y HA 0.564 5.118 4.550 0.007 0.000 0.331 171 Y C -1.543 174.135 175.900 -0.369 0.000 0.962 171 Y CA -1.182 56.630 58.100 -0.479 0.000 1.167 171 Y CB 0.863 38.638 38.460 -1.142 0.000 1.148 171 Y HN 0.320 nan 8.280 nan 0.000 0.463 172 L N 7.074 127.823 121.223 -0.790 0.000 2.278 172 L HA 0.330 4.674 4.340 0.008 0.000 0.287 172 L C 0.307 176.686 176.870 -0.818 0.000 1.072 172 L CA -0.134 54.360 54.840 -0.576 0.000 0.819 172 L CB 0.652 42.496 42.059 -0.358 0.000 1.176 172 L HN 0.739 nan 8.230 nan 0.000 0.435 173 K N 1.555 121.664 120.400 -0.485 0.000 2.273 173 K HA 0.200 4.525 4.320 0.008 0.000 0.240 173 K C 1.306 177.770 176.600 -0.226 0.000 1.056 173 K CA -0.459 55.639 56.287 -0.315 0.000 0.910 173 K CB 0.574 32.966 32.500 -0.180 0.000 1.196 173 K HN 0.432 nan 8.250 nan 0.000 0.509 174 S N 1.537 117.164 115.700 -0.121 0.000 2.387 174 S HA -0.171 4.304 4.470 0.008 0.000 0.230 174 S C 1.173 175.732 174.600 -0.070 0.000 1.035 174 S CA 1.997 60.148 58.200 -0.081 0.000 1.014 174 S CB -0.413 62.761 63.200 -0.043 0.000 0.836 174 S HN 0.725 nan 8.310 nan 0.000 0.466 175 D N -0.081 120.271 120.400 -0.080 0.000 2.340 175 D HA 0.239 4.884 4.640 0.008 0.000 0.220 175 D C 1.248 177.532 176.300 -0.026 0.000 1.039 175 D CA 0.728 54.691 54.000 -0.061 0.000 0.866 175 D CB -0.568 40.186 40.800 -0.077 0.000 0.913 175 D HN 0.398 nan 8.370 nan 0.000 0.523 176 G N 0.050 108.815 108.800 -0.059 0.000 2.225 176 G HA2 -0.280 3.685 3.960 0.008 0.000 0.254 176 G HA3 -0.280 3.685 3.960 0.008 0.000 0.254 176 G C 0.538 175.364 174.900 -0.123 0.000 0.988 176 G CA 0.528 45.638 45.100 0.017 0.000 0.625 176 G HN 0.821 nan 8.290 nan 0.000 0.527 177 T N -0.550 113.803 114.554 -0.335 0.000 2.909 177 T HA 0.570 4.924 4.350 0.008 0.000 0.289 177 T C 0.525 175.020 174.700 -0.340 0.000 1.005 177 T CA -0.143 61.612 62.100 -0.574 0.000 1.084 177 T CB 1.150 69.623 68.868 -0.658 0.000 0.975 177 T HN 1.278 nan 8.240 nan 0.000 0.509 178 Y N 1.393 121.557 120.300 -0.228 0.000 2.511 178 Y HA 0.521 5.075 4.550 0.008 0.000 0.332 178 Y C 0.452 176.219 175.900 -0.222 0.000 1.177 178 Y CA -1.397 56.611 58.100 -0.154 0.000 1.422 178 Y CB -0.244 38.215 38.460 -0.001 0.000 1.271 178 Y HN 0.924 nan 8.280 nan 0.000 0.550 179 A N 4.522 127.233 122.820 -0.181 0.000 2.540 179 A HA 0.127 4.452 4.320 0.008 0.000 0.239 179 A C 0.093 177.646 177.584 -0.052 0.000 1.061 179 A CA -0.001 51.844 52.037 -0.319 0.000 0.758 179 A CB -0.275 18.176 19.000 -0.914 0.000 0.991 179 A HN 0.947 nan 8.150 nan 0.000 0.502 180 N N 1.878 120.540 118.700 -0.064 0.000 2.478 180 N HA 0.185 4.930 4.740 0.008 0.000 0.291 180 N C -0.978 174.489 175.510 -0.071 0.000 1.090 180 N CA -0.288 52.770 53.050 0.014 0.000 0.911 180 N CB 1.083 39.527 38.487 -0.072 0.000 1.546 180 N HN 0.727 nan 8.380 nan 0.000 0.500 181 Q N 1.073 120.813 119.800 -0.101 0.000 2.439 181 Q HA -0.245 4.100 4.340 0.008 0.000 0.325 181 Q C -0.998 174.943 176.000 -0.099 0.000 1.372 181 Q CA 1.435 57.177 55.803 -0.103 0.000 0.909 181 Q CB -1.378 27.348 28.738 -0.020 0.000 1.167 181 Q HN 0.819 nan 8.270 nan 0.000 0.418 182 E N -1.787 118.195 120.200 -0.363 0.000 2.396 182 E HA 0.449 4.804 4.350 0.008 0.000 0.280 182 E C -1.370 175.145 176.600 -0.142 0.000 1.065 182 E CA -1.076 55.279 56.400 -0.076 0.000 0.831 182 E CB 0.597 30.330 29.700 0.055 0.000 1.272 182 E HN 0.126 nan 8.360 nan 0.000 0.443 183 W N 0.939 122.398 121.300 0.265 0.000 2.313 183 W HA 0.349 5.013 4.660 0.007 0.000 0.328 183 W C 0.131 176.887 176.519 0.395 0.000 1.197 183 W CA -0.017 57.570 57.345 0.404 0.000 1.235 183 W CB 1.179 30.882 29.460 0.404 0.000 1.158 183 W HN 0.247 nan 8.180 nan 0.000 0.578 184 Q N 2.311 122.517 119.800 0.676 0.000 2.331 184 Q HA 0.222 4.567 4.340 0.008 0.000 0.272 184 Q C -1.063 174.964 176.000 0.044 0.000 1.062 184 Q CA -1.160 54.818 55.803 0.292 0.000 0.806 184 Q CB 2.567 31.341 28.738 0.059 0.000 1.312 184 Q HN 0.446 nan 8.270 nan 0.000 0.431 185 K N 2.004 122.093 120.400 -0.518 0.000 2.262 185 K HA 0.467 4.791 4.320 0.008 0.000 0.282 185 K C -1.053 175.279 176.600 -0.447 0.000 1.066 185 K CA -0.245 55.491 56.287 -0.920 0.000 0.901 185 K CB 0.617 32.217 32.500 -1.501 0.000 1.089 185 K HN 0.315 nan 8.250 nan 0.000 0.476 186 V N 2.976 122.754 119.914 -0.227 0.000 2.577 186 V HA 0.362 4.487 4.120 0.008 0.000 0.303 186 V C 0.581 176.697 176.094 0.036 0.000 1.042 186 V CA -0.480 61.703 62.300 -0.194 0.000 0.872 186 V CB 1.495 33.015 31.823 -0.505 0.000 0.998 186 V HN 1.031 nan 8.190 nan 0.000 0.423 187 G N 3.280 112.082 108.800 0.003 0.000 2.356 187 G HA2 0.072 4.037 3.960 0.008 0.000 0.296 187 G HA3 0.072 4.037 3.960 0.008 0.000 0.296 187 G C 1.177 176.095 174.900 0.029 0.000 1.022 187 G CA 0.865 45.996 45.100 0.053 0.000 0.961 187 G HN 2.461 nan 8.290 nan 0.000 0.510 188 G N -1.876 106.893 108.800 -0.050 0.000 2.143 188 G HA2 -0.230 3.735 3.960 0.008 0.000 0.249 188 G HA3 -0.230 3.735 3.960 0.008 0.000 0.249 188 G C 0.225 175.068 174.900 -0.095 0.000 0.981 188 G CA 1.230 46.287 45.100 -0.073 0.000 0.665 188 G HN 1.130 nan 8.290 nan 0.000 0.528 189 K N -1.573 118.757 120.400 -0.117 0.000 2.482 189 K HA 0.557 4.882 4.320 0.008 0.000 0.257 189 K C -1.156 175.266 176.600 -0.298 0.000 0.969 189 K CA -1.019 55.180 56.287 -0.147 0.000 0.842 189 K CB 1.569 34.010 32.500 -0.099 0.000 1.359 189 K HN 0.069 nan 8.250 nan 0.000 0.441 190 W N 1.137 122.309 121.300 -0.213 0.000 2.469 190 W HA 0.410 5.075 4.660 0.008 0.000 0.320 190 W C -0.595 175.773 176.519 -0.251 0.000 1.086 190 W CA -0.116 57.188 57.345 -0.068 0.000 1.211 190 W CB 0.726 30.151 29.460 -0.060 0.000 1.298 190 W HN 0.394 nan 8.180 nan 0.000 0.525 191 Y N 1.673 122.259 120.300 0.477 0.000 2.545 191 Y HA 0.394 4.948 4.550 0.008 0.000 0.348 191 Y C -0.981 174.867 175.900 -0.087 0.000 1.002 191 Y CA -1.546 56.626 58.100 0.120 0.000 1.039 191 Y CB 1.759 40.230 38.460 0.018 0.000 1.271 191 Y HN 0.312 nan 8.280 nan 0.000 0.467 192 Y N 2.095 122.042 120.300 -0.587 0.000 2.393 192 Y HA 0.671 5.226 4.550 0.008 0.000 0.341 192 Y C -1.872 173.528 175.900 -0.833 0.000 0.988 192 Y CA -1.889 55.673 58.100 -0.895 0.000 1.078 192 Y CB 0.928 38.572 38.460 -1.359 0.000 1.203 192 Y HN 0.473 nan 8.280 nan 0.000 0.453 193 F N 4.983 124.318 119.950 -1.025 0.000 2.467 193 F HA 0.523 5.054 4.527 0.007 0.000 0.336 193 F C 0.076 175.501 175.800 -0.625 0.000 1.123 193 F CA -0.892 56.797 58.000 -0.517 0.000 0.964 193 F CB 1.617 40.472 39.000 -0.242 0.000 1.136 193 F HN 0.355 nan 8.300 nan 0.000 0.447 194 K N 1.120 121.493 120.400 -0.045 0.000 2.488 194 K HA 0.306 4.631 4.320 0.008 0.000 0.255 194 K C -0.178 176.487 176.600 0.109 0.000 1.036 194 K CA -1.127 55.209 56.287 0.082 0.000 0.990 194 K CB 0.578 33.180 32.500 0.170 0.000 1.304 194 K HN 0.455 nan 8.250 nan 0.000 0.505 195 K N 0.166 120.609 120.400 0.072 0.000 2.489 195 K HA -0.149 4.176 4.320 0.008 0.000 0.278 195 K C -0.708 175.967 176.600 0.124 0.000 1.000 195 K CA 0.666 56.898 56.287 -0.092 0.000 1.012 195 K CB 0.062 32.412 32.500 -0.249 0.000 0.903 195 K HN 0.608 nan 8.250 nan 0.000 0.485 196 W N 1.784 123.219 121.300 0.226 0.000 2.303 196 W HA -0.263 4.402 4.660 0.008 0.000 0.267 196 W C 1.026 177.510 176.519 -0.058 0.000 1.054 196 W CA 0.191 57.611 57.345 0.125 0.000 0.501 196 W CB -1.975 27.596 29.460 0.185 0.000 2.076 196 W HN 0.999 nan 8.180 nan 0.000 1.317 197 G N -2.050 106.962 108.800 0.354 0.000 2.175 197 G HA2 -0.378 3.586 3.960 0.008 0.000 0.244 197 G HA3 -0.378 3.586 3.960 0.008 0.000 0.244 197 G C -0.092 174.997 174.900 0.316 0.000 0.982 197 G CA -0.067 45.252 45.100 0.365 0.000 0.641 197 G HN 0.397 nan 8.290 nan 0.000 0.527 198 Y N 0.754 121.155 120.300 0.170 0.000 2.650 198 Y HA 0.334 4.888 4.550 0.008 0.000 0.331 198 Y C 1.414 177.294 175.900 -0.034 0.000 1.165 198 Y CA 0.159 58.197 58.100 -0.105 0.000 1.473 198 Y CB 0.505 38.950 38.460 -0.026 0.000 1.224 198 Y HN 0.325 nan 8.280 nan 0.000 0.533 199 M N 4.211 123.827 119.600 0.028 0.000 2.269 199 M HA 0.246 4.731 4.480 0.008 0.000 0.350 199 M C 0.033 176.283 176.300 -0.083 0.000 1.429 199 M CA -0.193 55.048 55.300 -0.098 0.000 1.063 199 M CB 0.192 32.822 32.600 0.051 0.000 1.841 199 M HN 0.795 nan 8.290 nan 0.000 0.455 200 A N 6.815 129.531 122.820 -0.173 0.000 2.425 200 A HA 0.519 4.844 4.320 0.008 0.000 0.249 200 A C -0.281 177.222 177.584 -0.135 0.000 1.084 200 A CA -0.237 51.739 52.037 -0.102 0.000 0.781 200 A CB 0.302 19.255 19.000 -0.079 0.000 1.019 200 A HN 0.978 nan 8.150 nan 0.000 0.490 201 R N 0.881 121.302 120.500 -0.132 0.000 2.594 201 R HA 0.452 4.796 4.340 0.008 0.000 0.265 201 R C -0.623 175.563 176.300 -0.190 0.000 1.070 201 R CA -0.483 55.519 56.100 -0.164 0.000 0.909 201 R CB 0.354 30.609 30.300 -0.075 0.000 1.243 201 R HN 0.735 nan 8.270 nan 0.000 0.455 202 N N 0.748 119.277 118.700 -0.284 0.000 2.727 202 N HA -0.281 4.464 4.740 0.008 0.000 0.249 202 N C -1.313 174.058 175.510 -0.230 0.000 1.048 202 N CA 1.761 54.688 53.050 -0.205 0.000 0.714 202 N CB -0.715 37.776 38.487 0.008 0.000 0.959 202 N HN 0.838 nan 8.380 nan 0.000 0.544 203 E N -1.631 118.199 120.200 -0.617 0.000 2.416 203 E HA 0.398 4.753 4.350 0.008 0.000 0.280 203 E C -1.324 175.012 176.600 -0.440 0.000 1.055 203 E CA -1.040 55.194 56.400 -0.276 0.000 0.825 203 E CB 0.713 30.371 29.700 -0.070 0.000 1.312 203 E HN 0.118 nan 8.360 nan 0.000 0.452 204 W N 0.754 122.066 121.300 0.021 0.000 2.313 204 W HA 0.392 5.057 4.660 0.009 0.000 0.328 204 W C -0.070 176.433 176.519 -0.028 0.000 1.197 204 W CA 0.094 57.490 57.345 0.085 0.000 1.235 204 W CB 1.315 30.864 29.460 0.148 0.000 1.158 204 W HN 0.498 nan 8.180 nan 0.000 0.578 205 Q N 2.214 122.165 119.800 0.251 0.000 2.414 205 Q HA 0.469 4.814 4.340 0.008 0.000 0.256 205 Q C 0.348 176.520 176.000 0.287 0.000 0.974 205 Q CA 0.243 56.060 55.803 0.023 0.000 0.723 205 Q CB 1.009 29.442 28.738 -0.508 0.000 1.281 205 Q HN 0.738 nan 8.270 nan 0.000 0.470 206 G N 3.877 112.808 108.800 0.218 0.000 2.622 206 G HA2 -0.393 3.572 3.960 0.008 0.000 0.307 206 G HA3 -0.393 3.572 3.960 0.008 0.000 0.307 206 G C 0.434 175.493 174.900 0.265 0.000 1.226 206 G CA 0.334 45.570 45.100 0.225 0.000 0.997 206 G HN 0.656 nan 8.290 nan 0.000 0.551 207 N N 0.888 119.675 118.700 0.146 0.000 2.383 207 N HA 0.192 4.937 4.740 0.008 0.000 0.192 207 N C -0.227 175.276 175.510 -0.012 0.000 1.141 207 N CA 0.664 53.690 53.050 -0.041 0.000 0.851 207 N CB 0.024 38.312 38.487 -0.330 0.000 0.976 207 N HN 0.487 nan 8.380 nan 0.000 0.465 208 Y N -0.793 119.809 120.300 0.503 0.000 2.468 208 Y HA 0.360 4.915 4.550 0.008 0.000 0.342 208 Y C -0.578 175.469 175.900 0.246 0.000 1.021 208 Y CA -1.189 57.137 58.100 0.378 0.000 1.079 208 Y CB 1.169 39.812 38.460 0.306 0.000 1.226 208 Y HN -0.085 nan 8.280 nan 0.000 0.460 209 Y N 3.090 123.277 120.300 -0.188 0.000 2.341 209 Y HA 0.527 5.082 4.550 0.008 0.000 0.338 209 Y C -1.563 174.084 175.900 -0.421 0.000 0.965 209 Y CA -1.304 56.373 58.100 -0.705 0.000 1.108 209 Y CB 0.889 38.564 38.460 -1.308 0.000 1.180 209 Y HN 0.421 nan 8.280 nan 0.000 0.458 210 L N 6.719 127.402 121.223 -0.901 0.000 2.260 210 L HA 0.268 4.613 4.340 0.008 0.000 0.289 210 L C 0.852 177.234 176.870 -0.814 0.000 1.057 210 L CA -0.278 54.186 54.840 -0.626 0.000 0.811 210 L CB 0.414 42.228 42.059 -0.408 0.000 1.184 210 L HN 0.860 nan 8.230 nan 0.000 0.429 211 T N -0.312 113.984 114.554 -0.430 0.000 2.689 211 T HA 0.243 4.598 4.350 0.008 0.000 0.308 211 T C 1.531 176.131 174.700 -0.168 0.000 1.021 211 T CA 0.028 61.997 62.100 -0.219 0.000 0.973 211 T CB 0.621 69.433 68.868 -0.094 0.000 1.113 211 T HN 0.658 nan 8.240 nan 0.000 0.522 212 G N 0.203 108.964 108.800 -0.065 0.000 2.450 212 G HA2 -0.202 3.763 3.960 0.008 0.000 0.220 212 G HA3 -0.202 3.763 3.960 0.008 0.000 0.220 212 G C 1.699 176.557 174.900 -0.069 0.000 1.130 212 G CA 1.007 46.080 45.100 -0.045 0.000 0.760 212 G HN 1.011 nan 8.290 nan 0.000 0.557 213 S N -0.756 114.894 115.700 -0.084 0.000 2.603 213 S HA 0.370 4.845 4.470 0.008 0.000 0.220 213 S C 1.935 176.472 174.600 -0.105 0.000 0.967 213 S CA 0.875 59.004 58.200 -0.120 0.000 0.920 213 S CB 0.000 63.142 63.200 -0.097 0.000 0.773 213 S HN 1.522 nan 8.310 nan 0.000 0.529 214 G N 0.942 109.694 108.800 -0.079 0.000 2.268 214 G HA2 -0.174 3.791 3.960 0.008 0.000 0.240 214 G HA3 -0.174 3.791 3.960 0.008 0.000 0.240 214 G C 0.344 175.199 174.900 -0.075 0.000 1.010 214 G CA -0.098 45.000 45.100 -0.003 0.000 0.618 214 G HN 1.395 nan 8.290 nan 0.000 0.516 215 A N 1.229 123.933 122.820 -0.194 0.000 2.477 215 A HA 0.615 4.940 4.320 0.008 0.000 0.246 215 A C 0.815 178.215 177.584 -0.308 0.000 1.078 215 A CA 0.841 52.566 52.037 -0.519 0.000 0.770 215 A CB 0.183 18.990 19.000 -0.322 0.000 1.011 215 A HN 1.326 nan 8.150 nan 0.000 0.494 216 M N 3.130 122.585 119.600 -0.242 0.000 2.260 216 M HA 0.288 4.773 4.480 0.008 0.000 0.348 216 M C 0.616 176.813 176.300 -0.173 0.000 1.342 216 M CA 0.079 55.322 55.300 -0.095 0.000 1.040 216 M CB 0.199 32.837 32.600 0.063 0.000 1.810 216 M HN 0.841 nan 8.290 nan 0.000 0.453 217 A N 3.922 126.558 122.820 -0.307 0.000 2.488 217 A HA 0.337 4.661 4.320 0.008 0.000 0.249 217 A C 0.753 178.139 177.584 -0.330 0.000 1.083 217 A CA 0.202 51.969 52.037 -0.451 0.000 0.768 217 A CB -0.220 18.166 19.000 -1.025 0.000 1.017 217 A HN 0.954 nan 8.150 nan 0.000 0.496 218 T N -1.520 112.957 114.554 -0.128 0.000 3.144 218 T HA 0.291 4.646 4.350 0.008 0.000 0.290 218 T C 0.161 174.918 174.700 0.096 0.000 0.966 218 T CA 0.500 62.609 62.100 0.016 0.000 0.907 218 T CB 0.057 68.939 68.868 0.024 0.000 1.152 218 T HN 0.610 nan 8.240 nan 0.000 0.532 219 D N 0.966 121.440 120.400 0.125 0.000 2.988 219 D HA 0.360 5.005 4.640 0.008 0.000 0.159 219 D C -0.796 175.671 176.300 0.279 0.000 1.304 219 D CA -0.064 54.031 54.000 0.159 0.000 1.564 219 D CB 0.732 41.588 40.800 0.094 0.000 1.421 219 D HN 0.328 nan 8.370 nan 0.000 0.178 220 E N -0.272 120.077 120.200 0.249 0.000 2.356 220 E HA 0.603 4.957 4.350 0.008 0.000 0.275 220 E C -1.377 175.393 176.600 0.284 0.000 0.904 220 E CA -0.919 55.664 56.400 0.305 0.000 0.757 220 E CB 3.295 33.097 29.700 0.171 0.000 1.232 220 E HN 0.026 nan 8.360 nan 0.000 0.442 221 V N 2.895 123.027 119.914 0.363 0.000 2.577 221 V HA 0.418 4.543 4.120 0.008 0.000 0.303 221 V C -0.566 175.676 176.094 0.245 0.000 1.042 221 V CA -0.638 61.806 62.300 0.240 0.000 0.872 221 V CB 1.625 33.522 31.823 0.123 0.000 0.998 221 V HN 0.578 nan 8.190 nan 0.000 0.423 222 I N 6.845 127.521 120.570 0.178 0.000 2.312 222 I HA 0.677 4.851 4.170 0.008 0.000 0.290 222 I C -0.073 176.144 176.117 0.167 0.000 1.008 222 I CA -0.071 61.336 61.300 0.177 0.000 1.226 222 I CB 0.979 39.057 38.000 0.129 0.000 1.371 222 I HN 0.730 nan 8.210 nan 0.000 0.468 223 M N 3.784 123.516 119.600 0.220 0.000 2.732 223 M HA 0.436 4.921 4.480 0.008 0.000 0.272 223 M C -1.068 175.387 176.300 0.259 0.000 1.203 223 M CA -0.722 54.690 55.300 0.186 0.000 0.841 223 M CB 2.171 34.816 32.600 0.075 0.000 1.685 223 M HN 0.394 nan 8.290 nan 0.000 0.492 224 D N 0.301 120.824 120.400 0.205 0.000 2.911 224 D HA -0.168 4.476 4.640 0.008 0.000 0.227 224 D C 0.985 177.371 176.300 0.143 0.000 1.164 224 D CA 2.105 56.221 54.000 0.193 0.000 0.782 224 D CB -1.618 39.333 40.800 0.251 0.000 1.094 224 D HN 1.530 nan 8.370 nan 0.000 0.425 225 G N -0.946 107.925 108.800 0.118 0.000 2.179 225 G HA2 -0.018 3.946 3.960 0.008 0.000 0.257 225 G HA3 -0.018 3.946 3.960 0.008 0.000 0.257 225 G C 0.273 175.184 174.900 0.018 0.000 1.010 225 G CA 0.891 46.027 45.100 0.060 0.000 0.736 225 G HN 1.277 nan 8.290 nan 0.000 0.513 226 A N -0.935 121.909 122.820 0.040 0.000 2.515 226 A HA 0.905 5.230 4.320 0.008 0.000 0.296 226 A C -0.050 177.499 177.584 -0.059 0.000 1.094 226 A CA -0.198 51.788 52.037 -0.085 0.000 0.718 226 A CB 1.296 20.154 19.000 -0.237 0.000 1.307 226 A HN 0.812 nan 8.150 nan 0.000 0.408 227 R N 1.091 121.490 120.500 -0.169 0.000 2.295 227 R HA 0.537 4.882 4.340 0.008 0.000 0.324 227 R C -1.870 174.293 176.300 -0.227 0.000 0.968 227 R CA -0.230 55.821 56.100 -0.081 0.000 0.837 227 R CB 0.530 30.793 30.300 -0.062 0.000 1.133 227 R HN 0.698 nan 8.270 nan 0.000 0.450 228 Y N 5.053 125.325 120.300 -0.046 0.000 2.335 228 Y HA 0.376 4.930 4.550 0.008 0.000 0.339 228 Y C 0.199 175.930 175.900 -0.282 0.000 0.987 228 Y CA -0.681 57.304 58.100 -0.192 0.000 1.140 228 Y CB 1.478 39.846 38.460 -0.153 0.000 1.173 228 Y HN 0.373 nan 8.280 nan 0.000 0.486 229 I N 4.895 125.299 120.570 -0.277 0.000 2.339 229 I HA 0.323 4.497 4.170 0.008 0.000 0.290 229 I C -0.952 174.962 176.117 -0.338 0.000 0.994 229 I CA -0.475 60.723 61.300 -0.171 0.000 1.191 229 I CB 0.763 38.706 38.000 -0.096 0.000 1.343 229 I HN 0.404 nan 8.210 nan 0.000 0.458 230 F N 3.980 123.977 119.950 0.078 0.000 2.492 230 F HA 0.677 5.208 4.527 0.008 0.000 0.327 230 F C 0.789 176.611 175.800 0.038 0.000 1.079 230 F CA -0.726 57.313 58.000 0.065 0.000 0.967 230 F CB 1.376 40.419 39.000 0.073 0.000 1.169 230 F HN 0.421 nan 8.300 nan 0.000 0.472 231 A N 1.112 124.053 122.820 0.200 0.000 2.406 231 A HA 0.483 4.808 4.320 0.008 0.000 0.243 231 A C 1.259 178.924 177.584 0.136 0.000 1.082 231 A CA 0.196 52.305 52.037 0.121 0.000 0.786 231 A CB -0.124 18.919 19.000 0.072 0.000 1.029 231 A HN 1.057 nan 8.150 nan 0.000 0.495 232 A N 0.688 123.561 122.820 0.089 0.000 2.070 232 A HA -0.046 4.279 4.320 0.008 0.000 0.220 232 A C 2.086 179.709 177.584 0.065 0.000 1.159 232 A CA 2.140 54.222 52.037 0.075 0.000 0.656 232 A CB -0.839 18.195 19.000 0.056 0.000 0.800 232 A HN 1.551 nan 8.150 nan 0.000 0.453 233 S N -2.499 113.235 115.700 0.056 0.000 2.593 233 S HA 0.395 4.870 4.470 0.008 0.000 0.217 233 S C 1.437 176.066 174.600 0.049 0.000 0.966 233 S CA 0.963 59.175 58.200 0.020 0.000 0.914 233 S CB 0.007 63.207 63.200 -0.001 0.000 0.776 233 S HN 1.768 nan 8.310 nan 0.000 0.523 234 G N 1.736 110.613 108.800 0.129 0.000 2.254 234 G HA2 -0.251 3.714 3.960 0.008 0.000 0.225 234 G HA3 -0.251 3.714 3.960 0.008 0.000 0.225 234 G C -0.070 174.991 174.900 0.268 0.000 1.003 234 G CA -0.061 45.178 45.100 0.230 0.000 0.622 234 G HN 0.764 nan 8.290 nan 0.000 0.507 235 E N 2.159 122.394 120.200 0.060 0.000 2.384 235 E HA 0.367 4.722 4.350 0.008 0.000 0.266 235 E C 0.317 176.961 176.600 0.073 0.000 1.012 235 E CA -0.675 55.596 56.400 -0.215 0.000 0.901 235 E CB 1.611 31.159 29.700 -0.253 0.000 0.967 235 E HN 0.630 nan 8.360 nan 0.000 0.435 236 L N 2.948 124.227 121.223 0.093 0.000 2.499 236 L HA -0.020 4.324 4.340 0.008 0.000 0.273 236 L C 0.889 177.702 176.870 -0.094 0.000 1.195 236 L CA 0.808 55.627 54.840 -0.034 0.000 0.882 236 L CB 0.273 42.373 42.059 0.068 0.000 1.133 236 L HN 0.630 nan 8.230 nan 0.000 0.483 237 K N 2.664 122.977 120.400 -0.146 0.000 2.262 237 K HA 0.233 4.557 4.320 0.008 0.000 0.200 237 K C -0.126 176.402 176.600 -0.120 0.000 1.058 237 K CA 0.322 56.547 56.287 -0.102 0.000 0.974 237 K CB 0.473 32.931 32.500 -0.071 0.000 0.910 237 K HN 0.724 nan 8.250 nan 0.000 0.484 238 E N 0.537 120.639 120.200 -0.164 0.000 2.380 238 E HA 0.170 4.524 4.350 0.008 0.000 0.281 238 E C -1.969 174.493 176.600 -0.230 0.000 0.999 238 E CA -0.624 55.678 56.400 -0.164 0.000 0.800 238 E CB 1.854 31.475 29.700 -0.132 0.000 1.228 238 E HN -0.125 nan 8.360 nan 0.000 0.436 239 K N 3.176 123.419 120.400 -0.262 0.000 2.345 239 K HA 0.457 4.781 4.320 0.008 0.000 0.255 239 K C -1.420 174.994 176.600 -0.311 0.000 0.934 239 K CA -0.640 55.390 56.287 -0.427 0.000 0.801 239 K CB 1.260 33.445 32.500 -0.525 0.000 1.137 239 K HN 0.350 nan 8.250 nan 0.000 0.424 240 K N 3.076 123.291 120.400 -0.309 0.000 2.426 240 K HA 0.246 4.571 4.320 0.008 0.000 0.254 240 K C -1.227 175.254 176.600 -0.198 0.000 0.936 240 K CA -0.977 55.187 56.287 -0.205 0.000 0.801 240 K CB 1.603 34.012 32.500 -0.151 0.000 1.139 240 K HN 0.584 nan 8.250 nan 0.000 0.424 241 D N 2.729 123.034 120.400 -0.157 0.000 2.399 241 D HA 0.196 4.841 4.640 0.008 0.000 0.241 241 D C 0.003 176.236 176.300 -0.111 0.000 1.133 241 D CA 0.289 54.214 54.000 -0.125 0.000 0.890 241 D CB 0.951 41.691 40.800 -0.101 0.000 1.201 241 D HN 0.249 nan 8.370 nan 0.000 0.432 242 L N 1.327 122.491 121.223 -0.098 0.000 2.333 242 L HA 0.309 4.654 4.340 0.008 0.000 0.263 242 L C 0.149 176.940 176.870 -0.132 0.000 1.014 242 L CA -1.082 53.694 54.840 -0.108 0.000 0.820 242 L CB 1.595 43.603 42.059 -0.085 0.000 1.352 242 L HN 0.165 nan 8.230 nan 0.000 0.421 243 N N 1.692 120.275 118.700 -0.196 0.000 2.521 243 N HA 0.453 5.197 4.740 0.008 0.000 0.236 243 N C -1.192 174.139 175.510 -0.299 0.000 1.067 243 N CA -0.336 52.534 53.050 -0.300 0.000 0.939 243 N CB 0.569 38.766 38.487 -0.482 0.000 1.201 243 N HN 0.437 nan 8.380 nan 0.000 0.511 244 V N 0.461 120.266 119.914 -0.182 0.000 3.114 244 V HA 1.024 5.148 4.120 0.008 0.000 0.308 244 V C 0.700 176.699 176.094 -0.159 0.000 1.168 244 V CA -0.117 62.085 62.300 -0.164 0.000 1.015 244 V CB 1.142 32.898 31.823 -0.111 0.000 1.050 244 V HN 0.771 nan 8.190 nan 0.000 0.433 245 G N 1.275 109.829 108.800 -0.409 0.000 2.568 245 G HA2 -0.209 3.755 3.960 0.008 0.000 0.222 245 G HA3 -0.209 3.755 3.960 0.008 0.000 0.222 245 G C -0.896 173.799 174.900 -0.342 0.000 1.321 245 G CA 0.028 44.889 45.100 -0.398 0.000 0.893 245 G HN 1.557 nan 8.290 nan 0.000 0.569 246 W N 0.183 121.601 121.300 0.197 0.000 2.419 246 W HA 0.525 5.189 4.660 0.007 0.000 0.312 246 W C 0.308 176.941 176.519 0.189 0.000 1.323 246 W CA -0.381 57.111 57.345 0.246 0.000 1.293 246 W CB 1.169 30.793 29.460 0.274 0.000 1.324 246 W HN 0.355 nan 8.180 nan 0.000 0.512 247 V N 3.848 123.979 119.914 0.362 0.000 2.588 247 V HA 0.212 4.337 4.120 0.008 0.000 0.304 247 V C -0.640 175.611 176.094 0.261 0.000 1.042 247 V CA -1.275 61.216 62.300 0.319 0.000 0.877 247 V CB 1.463 33.461 31.823 0.292 0.000 0.996 247 V HN 0.315 nan 8.190 nan 0.000 0.425 248 H N 3.797 123.015 119.070 0.248 0.000 2.652 248 H HA 0.666 5.227 4.556 0.008 0.000 0.298 248 H C 0.065 175.517 175.328 0.206 0.000 1.076 248 H CA 0.039 56.210 56.048 0.205 0.000 1.360 248 H CB 0.650 30.495 29.762 0.138 0.000 1.421 248 H HN 0.509 nan 8.280 nan 0.000 0.464 249 R N 2.011 122.713 120.500 0.337 0.000 2.564 249 R HA 0.183 4.527 4.340 0.008 0.000 0.284 249 R C -0.945 175.525 176.300 0.283 0.000 1.031 249 R CA -0.676 55.595 56.100 0.285 0.000 0.904 249 R CB 0.910 31.379 30.300 0.282 0.000 1.199 249 R HN 0.778 nan 8.270 nan 0.000 0.443 250 D N 2.816 123.325 120.400 0.182 0.000 2.708 250 D HA -0.187 4.458 4.640 0.008 0.000 0.236 250 D C 0.709 177.100 176.300 0.152 0.000 1.146 250 D CA 1.854 55.944 54.000 0.149 0.000 0.662 250 D CB -0.797 40.089 40.800 0.144 0.000 1.059 250 D HN 1.035 nan 8.370 nan 0.000 0.428 251 G N -1.112 107.777 108.800 0.148 0.000 2.162 251 G HA2 -0.378 3.586 3.960 0.008 0.000 0.260 251 G HA3 -0.378 3.586 3.960 0.008 0.000 0.260 251 G C 0.295 175.264 174.900 0.115 0.000 0.976 251 G CA 0.744 45.919 45.100 0.125 0.000 0.655 251 G HN 0.543 nan 8.290 nan 0.000 0.533 252 K N -0.909 119.558 120.400 0.112 0.000 2.444 252 K HA 0.650 4.975 4.320 0.008 0.000 0.252 252 K C -0.189 176.277 176.600 -0.223 0.000 0.993 252 K CA -1.046 55.191 56.287 -0.083 0.000 0.847 252 K CB 2.008 34.372 32.500 -0.227 0.000 1.340 252 K HN 0.124 nan 8.250 nan 0.000 0.446 253 R N 1.785 122.008 120.500 -0.461 0.000 2.393 253 R HA 0.379 4.724 4.340 0.008 0.000 0.310 253 R C -1.361 174.607 176.300 -0.554 0.000 0.968 253 R CA -0.323 55.463 56.100 -0.524 0.000 0.867 253 R CB 0.653 30.627 30.300 -0.542 0.000 1.124 253 R HN 0.548 nan 8.270 nan 0.000 0.450 254 Y N 2.251 122.564 120.300 0.021 0.000 2.605 254 Y HA 0.419 4.973 4.550 0.008 0.000 0.343 254 Y C -0.862 174.936 175.900 -0.170 0.000 1.036 254 Y CA -0.932 57.112 58.100 -0.093 0.000 1.065 254 Y CB 1.578 39.868 38.460 -0.283 0.000 1.288 254 Y HN 0.469 nan 8.280 nan 0.000 0.481 255 F N 2.068 121.714 119.950 -0.508 0.000 2.458 255 F HA 0.673 5.205 4.527 0.008 0.000 0.336 255 F C -1.772 173.556 175.800 -0.786 0.000 1.114 255 F CA -1.466 55.989 58.000 -0.908 0.000 0.987 255 F CB 0.552 38.683 39.000 -1.448 0.000 1.130 255 F HN 0.261 nan 8.300 nan 0.000 0.458 256 F N 5.342 124.591 119.950 -1.167 0.000 2.467 256 F HA 0.316 4.848 4.527 0.008 0.000 0.336 256 F C 0.190 175.333 175.800 -1.094 0.000 1.123 256 F CA -0.947 56.567 58.000 -0.809 0.000 0.964 256 F CB 1.080 39.797 39.000 -0.471 0.000 1.136 256 F HN 0.557 nan 8.300 nan 0.000 0.447 257 N N 1.302 119.772 118.700 -0.382 0.000 2.294 257 N HA 0.019 4.764 4.740 0.008 0.000 0.248 257 N C 0.415 175.885 175.510 -0.067 0.000 1.300 257 N CA -0.276 52.703 53.050 -0.117 0.000 0.925 257 N CB 0.332 38.981 38.487 0.271 0.000 1.188 257 N HN 0.392 nan 8.380 nan 0.000 0.512 258 N N -0.543 118.190 118.700 0.054 0.000 2.520 258 N HA -0.044 4.701 4.740 0.008 0.000 0.185 258 N C 0.600 176.129 175.510 0.032 0.000 1.068 258 N CA 0.476 53.552 53.050 0.044 0.000 0.911 258 N CB -0.180 38.373 38.487 0.109 0.000 0.961 258 N HN 0.521 nan 8.380 nan 0.000 0.446 259 R N 0.934 121.458 120.500 0.039 0.000 2.319 259 R HA 0.088 4.433 4.340 0.008 0.000 0.204 259 R C -0.244 176.052 176.300 -0.006 0.000 0.954 259 R CA 0.061 56.171 56.100 0.017 0.000 1.066 259 R CB 0.031 30.342 30.300 0.020 0.000 0.991 259 R HN 0.256 nan 8.270 nan 0.000 0.486 260 E N 0.143 120.333 120.200 -0.015 0.000 2.868 260 E HA -0.201 4.154 4.350 0.008 0.000 0.278 260 E C -1.039 175.618 176.600 0.096 0.000 1.009 260 E CA 0.659 57.038 56.400 -0.035 0.000 0.856 260 E CB -1.205 28.428 29.700 -0.111 0.000 1.428 260 E HN 0.504 nan 8.360 nan 0.000 0.423 261 E N 1.112 121.380 120.200 0.114 0.000 2.175 261 E HA 0.254 4.609 4.350 0.008 0.000 0.278 261 E C -0.094 176.526 176.600 0.034 0.000 0.969 261 E CA -0.448 56.009 56.400 0.096 0.000 0.796 261 E CB 1.336 31.038 29.700 0.003 0.000 1.104 261 E HN 0.133 nan 8.360 nan 0.000 0.395 262 Q N 2.265 122.010 119.800 -0.092 0.000 2.311 262 Q HA 0.117 4.462 4.340 0.008 0.000 0.272 262 Q C -1.043 174.773 176.000 -0.308 0.000 1.012 262 Q CA -0.087 55.385 55.803 -0.553 0.000 0.891 262 Q CB 0.701 29.128 28.738 -0.518 0.000 1.201 262 Q HN 0.299 nan 8.270 nan 0.000 0.391 263 V N 5.086 124.818 119.914 -0.303 0.000 2.357 263 V HA 0.592 4.716 4.120 0.008 0.000 0.284 263 V C 0.696 176.683 176.094 -0.179 0.000 1.018 263 V CA 0.405 62.565 62.300 -0.233 0.000 0.841 263 V CB 0.387 32.139 31.823 -0.118 0.000 0.991 263 V HN 1.142 nan 8.190 nan 0.000 0.437 264 G N 5.045 113.770 108.800 -0.124 0.000 2.598 264 G HA2 -0.140 3.824 3.960 0.008 0.000 0.244 264 G HA3 -0.140 3.824 3.960 0.008 0.000 0.244 264 G C 0.097 175.053 174.900 0.093 0.000 1.302 264 G CA 0.187 45.340 45.100 0.088 0.000 0.903 264 G HN 1.309 nan 8.290 nan 0.000 0.575 265 T N -3.244 111.407 114.554 0.160 0.000 2.768 265 T HA 0.672 5.026 4.350 0.008 0.000 0.268 265 T C 1.568 176.317 174.700 0.082 0.000 0.969 265 T CA 0.745 62.940 62.100 0.157 0.000 1.008 265 T CB 1.474 70.439 68.868 0.160 0.000 1.371 265 T HN 1.343 nan 8.240 nan 0.000 0.587 266 E N -0.083 120.054 120.200 -0.104 0.000 2.331 266 E HA -0.226 4.129 4.350 0.008 0.000 0.199 266 E C 0.982 177.345 176.600 -0.394 0.000 1.008 266 E CA 1.162 57.242 56.400 -0.532 0.000 0.843 266 E CB -0.464 28.877 29.700 -0.598 0.000 0.761 266 E HN 0.681 nan 8.360 nan 0.000 0.507 267 H N 0.597 119.694 119.070 0.046 0.000 2.529 267 H HA 0.372 4.933 4.556 0.008 0.000 0.277 267 H C 0.494 175.928 175.328 0.177 0.000 1.004 267 H CA 0.311 56.415 56.048 0.094 0.000 1.167 267 H CB 0.022 29.842 29.762 0.096 0.000 1.445 267 H HN 0.228 nan 8.280 nan 0.000 0.554 268 A N 1.829 124.821 122.820 0.287 0.000 2.565 268 A HA 0.094 4.419 4.320 0.008 0.000 0.237 268 A C 0.423 178.297 177.584 0.484 0.000 1.053 268 A CA 0.313 52.590 52.037 0.401 0.000 0.755 268 A CB 0.227 19.437 19.000 0.350 0.000 0.980 268 A HN 0.285 nan 8.150 nan 0.000 0.506 269 K N 1.309 122.013 120.400 0.507 0.000 2.156 269 K HA 0.372 4.696 4.320 0.008 0.000 0.254 269 K C -0.368 176.432 176.600 0.334 0.000 0.950 269 K CA -0.647 55.843 56.287 0.338 0.000 0.849 269 K CB 1.987 34.655 32.500 0.280 0.000 1.100 269 K HN 0.671 nan 8.250 nan 0.000 0.434 270 K N 4.046 124.384 120.400 -0.103 0.000 2.281 270 K HA 0.253 4.577 4.320 0.008 0.000 0.272 270 K C -0.926 175.600 176.600 -0.124 0.000 1.048 270 K CA -0.475 55.666 56.287 -0.243 0.000 0.898 270 K CB 0.505 32.482 32.500 -0.873 0.000 1.128 270 K HN 0.429 nan 8.250 nan 0.000 0.460 271 I N 7.233 127.794 120.570 -0.016 0.000 2.389 271 I HA 0.299 4.474 4.170 0.008 0.000 0.288 271 I C 0.318 176.383 176.117 -0.086 0.000 0.999 271 I CA -0.989 60.193 61.300 -0.197 0.000 1.129 271 I CB 1.209 38.923 38.000 -0.476 0.000 1.288 271 I HN 0.600 nan 8.210 nan 0.000 0.444 272 I N 3.045 123.558 120.570 -0.095 0.000 2.676 272 I HA 0.705 4.880 4.170 0.008 0.000 0.309 272 I C -0.769 175.360 176.117 0.019 0.000 0.990 272 I CA -0.621 60.673 61.300 -0.010 0.000 1.168 272 I CB 1.942 39.955 38.000 0.022 0.000 1.343 272 I HN 0.570 nan 8.210 nan 0.000 0.482 273 D N 4.606 125.064 120.400 0.097 0.000 2.498 273 D HA 0.666 5.311 4.640 0.008 0.000 0.247 273 D C -0.864 175.558 176.300 0.203 0.000 1.070 273 D CA -0.575 53.537 54.000 0.187 0.000 0.842 273 D CB 2.341 43.311 40.800 0.283 0.000 1.361 273 D HN 0.383 nan 8.370 nan 0.000 0.484 274 I N 1.171 121.896 120.570 0.258 0.000 2.828 274 I HA 0.610 4.785 4.170 0.008 0.000 0.302 274 I C -0.107 176.125 176.117 0.193 0.000 1.101 274 I CA -0.608 60.819 61.300 0.212 0.000 1.031 274 I CB 1.569 39.726 38.000 0.263 0.000 1.231 274 I HN 0.855 nan 8.210 nan 0.000 0.427 275 S N 2.595 118.374 115.700 0.132 0.000 2.776 275 S HA 0.344 4.819 4.470 0.008 0.000 0.292 275 S C 0.599 175.184 174.600 -0.025 0.000 1.187 275 S CA -0.504 57.722 58.200 0.044 0.000 0.834 275 S CB 1.579 64.833 63.200 0.090 0.000 1.199 275 S HN 0.706 nan 8.310 nan 0.000 0.514 276 E N 0.100 120.210 120.200 -0.150 0.000 2.267 276 E HA -0.235 4.119 4.350 0.008 0.000 0.197 276 E C 0.981 177.484 176.600 -0.162 0.000 0.998 276 E CA 1.359 57.653 56.400 -0.178 0.000 0.830 276 E CB -0.682 28.875 29.700 -0.237 0.000 0.751 276 E HN 0.714 nan 8.360 nan 0.000 0.491 277 H N 0.979 120.063 119.070 0.024 0.000 2.521 277 H HA 0.047 4.607 4.556 0.007 0.000 0.286 277 H C 1.166 176.496 175.328 0.004 0.000 1.034 277 H CA 0.926 56.983 56.048 0.014 0.000 1.278 277 H CB -0.054 29.719 29.762 0.018 0.000 1.386 277 H HN 0.327 nan 8.280 nan 0.000 0.567 278 N N 0.655 119.407 118.700 0.086 0.000 2.461 278 N HA 0.031 4.775 4.740 0.008 0.000 0.188 278 N C 1.070 176.574 175.510 -0.009 0.000 1.134 278 N CA 0.752 53.819 53.050 0.029 0.000 0.878 278 N CB 0.910 39.401 38.487 0.007 0.000 0.972 278 N HN 0.364 nan 8.380 nan 0.000 0.456 279 G N 1.709 110.504 108.800 -0.008 0.000 2.750 279 G HA2 -0.313 3.652 3.960 0.008 0.000 0.228 279 G HA3 -0.313 3.652 3.960 0.008 0.000 0.228 279 G C -0.391 174.474 174.900 -0.059 0.000 1.367 279 G CA -0.524 44.556 45.100 -0.034 0.000 0.871 279 G HN 0.455 nan 8.290 nan 0.000 0.560 280 R N -0.157 120.293 120.500 -0.083 0.000 2.401 280 R HA 0.416 4.760 4.340 0.008 0.000 0.299 280 R C 0.824 177.042 176.300 -0.137 0.000 1.064 280 R CA -0.510 55.521 56.100 -0.116 0.000 1.000 280 R CB 0.109 30.304 30.300 -0.176 0.000 0.973 280 R HN 0.442 nan 8.270 nan 0.000 0.438 281 I N 5.490 125.970 120.570 -0.150 0.000 2.363 281 I HA -0.052 4.123 4.170 0.008 0.000 0.292 281 I C 1.443 177.439 176.117 -0.201 0.000 1.075 281 I CA 0.328 61.425 61.300 -0.339 0.000 1.333 281 I CB 0.454 37.913 38.000 -0.902 0.000 1.415 281 I HN 0.850 nan 8.210 nan 0.000 0.502 282 N N 4.768 123.367 118.700 -0.167 0.000 2.142 282 N HA -0.134 4.611 4.740 0.008 0.000 0.186 282 N C 0.069 175.562 175.510 -0.028 0.000 1.023 282 N CA 1.157 54.162 53.050 -0.075 0.000 0.852 282 N CB 0.484 38.929 38.487 -0.070 0.000 0.998 282 N HN 0.621 nan 8.380 nan 0.000 0.424 283 D N -1.083 119.266 120.400 -0.086 0.000 2.330 283 D HA 0.095 4.740 4.640 0.008 0.000 0.249 283 D C -0.011 176.276 176.300 -0.023 0.000 1.306 283 D CA -0.564 53.429 54.000 -0.011 0.000 0.956 283 D CB -0.264 40.531 40.800 -0.008 0.000 1.261 283 D HN 0.098 nan 8.370 nan 0.000 0.544 284 W N 2.602 123.904 121.300 0.004 0.000 2.358 284 W HA -0.143 4.522 4.660 0.007 0.000 0.303 284 W C 2.335 178.843 176.519 -0.018 0.000 1.208 284 W CA 0.686 58.021 57.345 -0.017 0.000 1.274 284 W CB 0.323 29.756 29.460 -0.045 0.000 1.138 284 W HN 0.312 nan 8.180 nan 0.000 0.515 285 K N 1.312 121.853 120.400 0.236 0.000 2.097 285 K HA -0.217 4.107 4.320 0.008 0.000 0.206 285 K C 1.880 178.537 176.600 0.095 0.000 1.049 285 K CA 1.774 58.145 56.287 0.140 0.000 0.933 285 K CB -0.465 32.090 32.500 0.090 0.000 0.717 285 K HN -0.030 nan 8.250 nan 0.000 0.442 286 K N -0.054 120.384 120.400 0.064 0.000 2.032 286 K HA -0.139 4.186 4.320 0.008 0.000 0.209 286 K C 1.783 178.395 176.600 0.021 0.000 1.048 286 K CA 1.782 58.085 56.287 0.027 0.000 0.927 286 K CB -0.173 32.327 32.500 -0.000 0.000 0.712 286 K HN 0.036 nan 8.250 nan 0.000 0.441 287 V N 1.911 121.831 119.914 0.010 0.000 2.332 287 V HA -0.284 3.841 4.120 0.008 0.000 0.248 287 V C 2.439 178.568 176.094 0.057 0.000 1.055 287 V CA 1.488 63.785 62.300 -0.005 0.000 1.038 287 V CB -0.407 31.354 31.823 -0.103 0.000 0.651 287 V HN 0.347 nan 8.190 nan 0.000 0.450 288 I N 0.001 120.643 120.570 0.120 0.000 2.163 288 I HA -0.177 3.998 4.170 0.008 0.000 0.240 288 I C 2.337 178.479 176.117 0.043 0.000 1.081 288 I CA 1.711 63.069 61.300 0.095 0.000 1.353 288 I CB -1.298 36.770 38.000 0.113 0.000 1.054 288 I HN 0.353 nan 8.210 nan 0.000 0.407 289 D N 0.750 121.175 120.400 0.042 0.000 2.084 289 D HA -0.153 4.492 4.640 0.008 0.000 0.196 289 D C 2.114 178.424 176.300 0.017 0.000 0.985 289 D CA 1.133 55.149 54.000 0.026 0.000 0.826 289 D CB -0.080 40.736 40.800 0.027 0.000 0.978 289 D HN 0.421 nan 8.370 nan 0.000 0.456 290 E N 0.162 120.373 120.200 0.017 0.000 2.204 290 E HA -0.114 4.241 4.350 0.008 0.000 0.194 290 E C 0.966 177.575 176.600 0.014 0.000 0.989 290 E CA 0.702 57.110 56.400 0.014 0.000 0.824 290 E CB -0.109 29.598 29.700 0.012 0.000 0.756 290 E HN 0.313 nan 8.360 nan 0.000 0.477 291 N N 0.261 118.965 118.700 0.006 0.000 2.205 291 N HA 0.041 4.786 4.740 0.008 0.000 0.201 291 N C -0.852 174.627 175.510 -0.051 0.000 1.128 291 N CA -0.019 53.026 53.050 -0.008 0.000 0.867 291 N CB 0.675 39.155 38.487 -0.011 0.000 0.996 291 N HN 0.008 nan 8.380 nan 0.000 0.503 292 E N -0.107 120.073 120.200 -0.033 0.000 2.320 292 E HA -0.171 4.184 4.350 0.008 0.000 0.234 292 E C -0.987 175.533 176.600 -0.134 0.000 1.183 292 E CA 0.012 56.378 56.400 -0.057 0.000 0.713 292 E CB -1.484 28.200 29.700 -0.028 0.000 1.226 292 E HN 0.082 nan 8.360 nan 0.000 0.382 293 V N 1.351 121.211 119.914 -0.090 0.000 2.432 293 V HA 0.014 4.139 4.120 0.008 0.000 0.271 293 V C 1.350 177.395 176.094 -0.081 0.000 1.046 293 V CA 0.124 62.361 62.300 -0.106 0.000 0.945 293 V CB 1.411 33.213 31.823 -0.035 0.000 0.992 293 V HN 0.257 nan 8.190 nan 0.000 0.471 294 D N 3.482 123.814 120.400 -0.114 0.000 2.305 294 D HA 0.197 4.842 4.640 0.008 0.000 0.206 294 D C 0.781 177.032 176.300 -0.082 0.000 0.974 294 D CA 1.042 55.002 54.000 -0.066 0.000 0.871 294 D CB 1.121 41.902 40.800 -0.033 0.000 0.947 294 D HN 0.733 nan 8.370 nan 0.000 0.516 295 G N -0.405 108.281 108.800 -0.190 0.000 2.451 295 G HA2 0.419 4.384 3.960 0.008 0.000 0.292 295 G HA3 0.419 4.384 3.960 0.008 0.000 0.292 295 G C -1.852 172.837 174.900 -0.351 0.000 1.427 295 G CA -0.528 44.395 45.100 -0.294 0.000 0.792 295 G HN -0.054 nan 8.290 nan 0.000 0.498 296 V N 0.821 120.541 119.914 -0.324 0.000 2.760 296 V HA 0.546 4.670 4.120 0.008 0.000 0.309 296 V C -0.737 175.242 176.094 -0.192 0.000 1.077 296 V CA -0.867 61.311 62.300 -0.203 0.000 0.910 296 V CB 1.897 33.635 31.823 -0.142 0.000 1.008 296 V HN 0.668 nan 8.190 nan 0.000 0.424 297 I N 4.524 125.017 120.570 -0.128 0.000 2.330 297 I HA 0.425 4.599 4.170 0.008 0.000 0.289 297 I C -0.080 176.176 176.117 0.232 0.000 1.001 297 I CA -0.566 60.760 61.300 0.042 0.000 1.193 297 I CB 1.421 39.400 38.000 -0.035 0.000 1.345 297 I HN 0.250 nan 8.210 nan 0.000 0.461 298 V N 6.850 126.873 119.914 0.182 0.000 2.439 298 V HA 0.368 4.493 4.120 0.008 0.000 0.282 298 V C 0.767 176.822 176.094 -0.065 0.000 1.039 298 V CA -0.922 61.419 62.300 0.068 0.000 0.913 298 V CB 1.628 33.400 31.823 -0.085 0.000 0.983 298 V HN 0.675 nan 8.190 nan 0.000 0.460 299 R N 3.179 123.518 120.500 -0.268 0.000 2.370 299 R HA 0.239 4.584 4.340 0.008 0.000 0.309 299 R C 0.782 176.873 176.300 -0.349 0.000 1.059 299 R CA -0.180 55.470 56.100 -0.749 0.000 0.981 299 R CB 0.380 30.284 30.300 -0.659 0.000 0.972 299 R HN 0.756 nan 8.270 nan 0.000 0.437 300 L N 3.375 124.424 121.223 -0.290 0.000 2.109 300 L HA 0.126 4.471 4.340 0.008 0.000 0.207 300 L C 1.350 178.159 176.870 -0.101 0.000 1.086 300 L CA 1.184 55.956 54.840 -0.113 0.000 0.760 300 L CB -0.258 41.790 42.059 -0.018 0.000 0.910 300 L HN 1.026 nan 8.230 nan 0.000 0.437 301 G N -1.891 106.844 108.800 -0.109 0.000 2.334 301 G HA2 0.028 3.993 3.960 0.008 0.000 0.249 301 G HA3 0.028 3.993 3.960 0.008 0.000 0.249 301 G C -1.829 173.142 174.900 0.118 0.000 1.327 301 G CA -0.272 44.796 45.100 -0.054 0.000 0.979 301 G HN 0.043 nan 8.290 nan 0.000 0.471 302 Y N -0.850 119.518 120.300 0.113 0.000 2.633 302 Y HA 0.821 5.373 4.550 0.004 0.000 0.339 302 Y C 0.502 176.521 175.900 0.198 0.000 1.045 302 Y CA -0.818 57.422 58.100 0.234 0.000 1.098 302 Y CB 0.935 39.615 38.460 0.367 0.000 1.296 302 Y HN 0.608 nan 8.280 nan 0.000 0.494 303 S N 1.258 117.208 115.700 0.416 0.000 2.885 303 S HA 0.293 4.767 4.470 0.008 0.000 0.334 303 S C 1.149 175.801 174.600 0.086 0.000 1.224 303 S CA 1.343 59.685 58.200 0.236 0.000 1.080 303 S CB -0.628 62.730 63.200 0.263 0.000 0.801 303 S HN 1.661 nan 8.310 nan 0.000 0.510 304 G N 2.107 110.893 108.800 -0.023 0.000 2.176 304 G HA2 -0.248 3.717 3.960 0.008 0.000 0.253 304 G HA3 -0.248 3.717 3.960 0.008 0.000 0.253 304 G C -0.128 174.647 174.900 -0.209 0.000 0.979 304 G CA 0.492 45.542 45.100 -0.083 0.000 0.641 304 G HN 0.731 nan 8.290 nan 0.000 0.530 305 K N 0.678 120.824 120.400 -0.423 0.000 2.513 305 K HA 0.567 4.891 4.320 0.008 0.000 0.251 305 K C -0.522 175.825 176.600 -0.421 0.000 0.939 305 K CA -0.704 55.272 56.287 -0.517 0.000 0.793 305 K CB 1.516 33.472 32.500 -0.907 0.000 1.241 305 K HN 0.230 nan 8.250 nan 0.000 0.431 306 E N 2.921 122.990 120.200 -0.218 0.000 2.313 306 E HA 0.019 4.374 4.350 0.008 0.000 0.276 306 E C -0.727 175.798 176.600 -0.126 0.000 1.031 306 E CA -0.453 55.874 56.400 -0.122 0.000 0.857 306 E CB 0.757 30.442 29.700 -0.025 0.000 1.040 306 E HN 0.661 nan 8.360 nan 0.000 0.408 307 D N 3.718 124.053 120.400 -0.108 0.000 2.455 307 D HA -0.049 4.596 4.640 0.008 0.000 0.241 307 D C 0.470 176.715 176.300 -0.091 0.000 1.138 307 D CA 0.323 54.261 54.000 -0.102 0.000 0.877 307 D CB 0.937 41.665 40.800 -0.120 0.000 1.187 307 D HN 0.479 nan 8.370 nan 0.000 0.451 308 K N 2.196 122.544 120.400 -0.086 0.000 2.280 308 K HA -0.102 4.223 4.320 0.008 0.000 0.202 308 K C 1.046 177.607 176.600 -0.065 0.000 1.047 308 K CA 0.791 57.038 56.287 -0.066 0.000 0.942 308 K CB 0.359 32.822 32.500 -0.061 0.000 0.739 308 K HN 0.413 nan 8.250 nan 0.000 0.457 309 E N 0.447 120.603 120.200 -0.073 0.000 2.481 309 E HA -0.003 4.351 4.350 0.008 0.000 0.198 309 E C 1.559 178.119 176.600 -0.066 0.000 1.027 309 E CA 0.005 56.383 56.400 -0.037 0.000 0.900 309 E CB 0.254 29.951 29.700 -0.005 0.000 0.993 309 E HN 0.122 nan 8.360 nan 0.000 0.482 310 L N 1.513 122.647 121.223 -0.148 0.000 1.989 310 L HA -0.167 4.178 4.340 0.008 0.000 0.211 310 L C 2.170 178.771 176.870 -0.450 0.000 1.071 310 L CA 2.287 56.970 54.840 -0.262 0.000 0.749 310 L CB -0.774 41.132 42.059 -0.254 0.000 0.890 310 L HN 0.070 nan 8.230 nan 0.000 0.431 311 A N -1.282 121.204 122.820 -0.556 0.000 1.873 311 A HA -0.357 3.968 4.320 0.008 0.000 0.218 311 A C 2.332 179.744 177.584 -0.287 0.000 1.193 311 A CA 2.156 53.794 52.037 -0.664 0.000 0.629 311 A CB -1.229 17.587 19.000 -0.308 0.000 0.826 311 A HN 0.767 nan 8.150 nan 0.000 0.447 312 H N -0.092 118.863 119.070 -0.193 0.000 2.321 312 H HA -0.070 4.490 4.556 0.007 0.000 0.300 312 H C 1.966 177.244 175.328 -0.083 0.000 1.087 312 H CA 2.152 58.147 56.048 -0.089 0.000 1.319 312 H CB -0.394 29.353 29.762 -0.026 0.000 1.379 312 H HN 0.650 nan 8.280 nan 0.000 0.501 313 N N -0.369 118.267 118.700 -0.106 0.000 2.084 313 N HA -0.136 4.609 4.740 0.008 0.000 0.190 313 N C 1.603 176.823 175.510 -0.482 0.000 1.030 313 N CA 1.191 54.132 53.050 -0.181 0.000 0.849 313 N CB 0.095 38.542 38.487 -0.067 0.000 1.012 313 N HN 0.246 nan 8.380 nan 0.000 0.423 314 I N 1.690 121.983 120.570 -0.461 0.000 2.226 314 I HA -0.232 3.942 4.170 0.008 0.000 0.245 314 I C 2.329 178.234 176.117 -0.352 0.000 1.100 314 I CA 1.287 62.293 61.300 -0.490 0.000 1.374 314 I CB -1.034 36.763 38.000 -0.339 0.000 1.057 314 I HN 0.197 nan 8.210 nan 0.000 0.413 315 K N 0.798 121.027 120.400 -0.285 0.000 2.044 315 K HA -0.220 4.104 4.320 0.008 0.000 0.210 315 K C 2.017 178.473 176.600 -0.241 0.000 1.049 315 K CA 1.549 57.716 56.287 -0.201 0.000 0.927 315 K CB 0.126 32.529 32.500 -0.162 0.000 0.713 315 K HN 0.200 nan 8.250 nan 0.000 0.443 316 E N 0.668 120.648 120.200 -0.366 0.000 2.072 316 E HA -0.124 4.231 4.350 0.008 0.000 0.190 316 E C 2.174 178.556 176.600 -0.362 0.000 0.982 316 E CA 0.854 57.062 56.400 -0.321 0.000 0.803 316 E CB -0.153 29.375 29.700 -0.287 0.000 0.755 316 E HN 0.358 nan 8.360 nan 0.000 0.453 317 L N 1.281 122.165 121.223 -0.566 0.000 2.083 317 L HA -0.188 4.157 4.340 0.008 0.000 0.209 317 L C 2.133 178.893 176.870 -0.183 0.000 1.083 317 L CA 0.888 55.419 54.840 -0.515 0.000 0.752 317 L CB -0.512 41.060 42.059 -0.811 0.000 0.899 317 L HN 0.059 nan 8.230 nan 0.000 0.433 318 N N 0.207 118.831 118.700 -0.128 0.000 2.084 318 N HA -0.194 4.551 4.740 0.008 0.000 0.190 318 N C 1.893 177.388 175.510 -0.025 0.000 1.030 318 N CA 1.179 54.234 53.050 0.009 0.000 0.849 318 N CB -0.307 38.192 38.487 0.019 0.000 1.012 318 N HN 0.227 nan 8.380 nan 0.000 0.423 319 R N 0.662 121.125 120.500 -0.062 0.000 2.091 319 R HA -0.027 4.318 4.340 0.008 0.000 0.238 319 R C 1.682 177.963 176.300 -0.031 0.000 1.136 319 R CA 1.123 57.198 56.100 -0.041 0.000 0.959 319 R CB -0.196 30.075 30.300 -0.048 0.000 0.856 319 R HN 0.208 nan 8.270 nan 0.000 0.437 320 L N -0.491 120.702 121.223 -0.050 0.000 2.558 320 L HA 0.216 4.561 4.340 0.008 0.000 0.225 320 L C 1.050 177.907 176.870 -0.022 0.000 1.128 320 L CA 0.393 55.215 54.840 -0.030 0.000 0.868 320 L CB 0.257 42.298 42.059 -0.030 0.000 1.006 320 L HN 0.545 nan 8.230 nan 0.000 0.454 321 G N 1.599 110.388 108.800 -0.019 0.000 2.273 321 G HA2 -0.295 3.670 3.960 0.008 0.000 0.280 321 G HA3 -0.295 3.670 3.960 0.008 0.000 0.280 321 G C 0.112 175.010 174.900 -0.003 0.000 1.047 321 G CA -0.043 45.055 45.100 -0.003 0.000 0.869 321 G HN 0.327 nan 8.290 nan 0.000 0.502 322 I N 1.100 121.661 120.570 -0.015 0.000 2.416 322 I HA 0.238 4.412 4.170 0.008 0.000 0.288 322 I C -1.675 174.474 176.117 0.054 0.000 1.051 322 I CA -2.253 59.035 61.300 -0.021 0.000 1.375 322 I CB 1.109 39.035 38.000 -0.124 0.000 1.407 322 I HN -0.089 nan 8.210 nan 0.000 0.516 323 P HA 0.096 nan 4.420 nan 0.000 0.268 323 P C -1.420 175.954 177.300 0.124 0.000 1.204 323 P CA 0.293 63.426 63.100 0.056 0.000 0.768 323 P CB 0.229 32.002 31.700 0.121 0.000 0.842 324 Y N 0.214 120.526 120.300 0.021 0.000 2.609 324 Y HA 0.825 5.379 4.550 0.007 0.000 0.336 324 Y C -0.228 175.715 175.900 0.072 0.000 1.129 324 Y CA -1.247 56.829 58.100 -0.039 0.000 1.040 324 Y CB 0.730 39.102 38.460 -0.147 0.000 1.310 324 Y HN 0.521 nan 8.280 nan 0.000 0.460 325 G N 0.219 109.147 108.800 0.213 0.000 3.140 325 G HA2 0.745 4.710 3.960 0.008 0.000 0.271 325 G HA3 0.745 4.710 3.960 0.008 0.000 0.271 325 G C -1.298 173.790 174.900 0.314 0.000 1.370 325 G CA -0.587 44.653 45.100 0.234 0.000 1.014 325 G HN 1.474 nan 8.290 nan 0.000 0.541 326 V N -2.643 117.468 119.914 0.328 0.000 3.159 326 V HA 0.900 5.025 4.120 0.008 0.000 0.308 326 V C -1.256 175.125 176.094 0.478 0.000 1.190 326 V CA -1.243 61.246 62.300 0.316 0.000 1.037 326 V CB 1.233 33.178 31.823 0.203 0.000 1.060 326 V HN 1.450 nan 8.190 nan 0.000 0.437 327 Y N 1.663 122.139 120.300 0.293 0.000 2.562 327 Y HA 0.896 5.449 4.550 0.006 0.000 0.345 327 Y C -1.665 174.387 175.900 0.252 0.000 1.045 327 Y CA -1.583 56.718 58.100 0.336 0.000 1.028 327 Y CB 2.042 40.724 38.460 0.370 0.000 1.297 327 Y HN 0.842 nan 8.280 nan 0.000 0.463 328 L N 4.287 125.747 121.223 0.394 0.000 2.349 328 L HA 0.471 4.815 4.340 0.008 0.000 0.278 328 L C -1.550 175.515 176.870 0.324 0.000 0.996 328 L CA -0.867 54.138 54.840 0.275 0.000 0.825 328 L CB 1.229 43.457 42.059 0.281 0.000 1.243 328 L HN 0.784 nan 8.230 nan 0.000 0.412 329 Y N 3.868 124.294 120.300 0.209 0.000 2.393 329 Y HA 0.355 4.910 4.550 0.008 0.000 0.338 329 Y C 0.383 176.273 175.900 -0.015 0.000 1.029 329 Y CA 0.380 58.545 58.100 0.109 0.000 1.239 329 Y CB 0.834 39.381 38.460 0.144 0.000 1.170 329 Y HN 0.711 nan 8.280 nan 0.000 0.515 330 T N 5.669 119.917 114.554 -0.510 0.000 2.875 330 T HA 0.234 4.589 4.350 0.008 0.000 0.284 330 T C -0.512 173.817 174.700 -0.618 0.000 0.995 330 T CA -0.196 61.675 62.100 -0.381 0.000 1.060 330 T CB 0.368 68.925 68.868 -0.519 0.000 0.967 330 T HN 0.663 nan 8.240 nan 0.000 0.476 331 Y N 2.725 122.769 120.300 -0.426 0.000 2.720 331 Y HA 0.520 5.070 4.550 -0.001 0.000 0.277 331 Y C 1.177 176.612 175.900 -0.775 0.000 1.144 331 Y CA -0.702 56.693 58.100 -1.175 0.000 1.221 331 Y CB -0.051 37.929 38.460 -0.799 0.000 1.163 331 Y HN 0.809 nan 8.280 nan 0.000 0.537 332 A N 0.360 123.144 122.820 -0.060 0.000 2.462 332 A HA 0.159 4.484 4.320 0.008 0.000 0.243 332 A C 0.989 178.719 177.584 0.242 0.000 1.076 332 A CA 0.120 52.227 52.037 0.116 0.000 0.773 332 A CB 0.406 19.499 19.000 0.155 0.000 1.010 332 A HN 0.623 nan 8.150 nan 0.000 0.493 333 E N 0.155 120.452 120.200 0.161 0.000 2.465 333 E HA 0.062 4.417 4.350 0.008 0.000 0.209 333 E C -0.451 176.104 176.600 -0.075 0.000 0.951 333 E CA 0.471 56.946 56.400 0.124 0.000 0.997 333 E CB 0.291 30.112 29.700 0.201 0.000 1.025 333 E HN 0.931 nan 8.360 nan 0.000 0.500 334 N N -1.642 117.024 118.700 -0.056 0.000 3.179 334 N HA 0.061 4.805 4.740 0.008 0.000 0.250 334 N C -0.083 175.416 175.510 -0.017 0.000 1.507 334 N CA -0.612 52.403 53.050 -0.059 0.000 0.883 334 N CB 0.462 38.938 38.487 -0.019 0.000 1.435 334 N HN -0.274 nan 8.380 nan 0.000 0.532 335 E N -0.698 119.496 120.200 -0.009 0.000 2.153 335 E HA -0.144 4.211 4.350 0.008 0.000 0.194 335 E C 0.698 177.320 176.600 0.037 0.000 0.988 335 E CA 1.983 58.395 56.400 0.019 0.000 0.811 335 E CB -0.271 29.436 29.700 0.011 0.000 0.746 335 E HN 0.640 nan 8.360 nan 0.000 0.466 336 T N 1.304 115.877 114.554 0.031 0.000 2.708 336 T HA -0.156 4.199 4.350 0.008 0.000 0.266 336 T C 1.279 176.014 174.700 0.060 0.000 1.037 336 T CA 1.471 63.594 62.100 0.038 0.000 1.146 336 T CB -0.328 68.559 68.868 0.032 0.000 0.865 336 T HN 0.128 nan 8.240 nan 0.000 0.435 337 D N 1.483 121.924 120.400 0.070 0.000 2.123 337 D HA -0.068 4.577 4.640 0.008 0.000 0.196 337 D C 2.366 178.755 176.300 0.148 0.000 0.992 337 D CA 1.347 55.407 54.000 0.099 0.000 0.833 337 D CB -0.535 40.323 40.800 0.097 0.000 0.954 337 D HN 0.419 nan 8.370 nan 0.000 0.455 338 A N 0.840 123.756 122.820 0.159 0.000 1.902 338 A HA -0.225 4.099 4.320 0.008 0.000 0.217 338 A C 2.139 179.834 177.584 0.185 0.000 1.181 338 A CA 1.804 53.982 52.037 0.234 0.000 0.623 338 A CB -0.584 18.537 19.000 0.201 0.000 0.818 338 A HN 0.269 nan 8.150 nan 0.000 0.443 339 E N -0.156 120.102 120.200 0.097 0.000 2.072 339 E HA -0.211 4.143 4.350 0.008 0.000 0.191 339 E C 1.675 178.309 176.600 0.057 0.000 0.985 339 E CA 1.199 57.625 56.400 0.044 0.000 0.801 339 E CB -0.126 29.587 29.700 0.022 0.000 0.750 339 E HN 0.560 nan 8.360 nan 0.000 0.452 340 N N 1.248 119.996 118.700 0.080 0.000 2.166 340 N HA -0.152 4.593 4.740 0.008 0.000 0.186 340 N C 1.306 176.888 175.510 0.119 0.000 1.019 340 N CA 1.252 54.350 53.050 0.080 0.000 0.856 340 N CB -0.358 38.175 38.487 0.075 0.000 0.993 340 N HN 0.235 nan 8.380 nan 0.000 0.426 341 D N 0.786 121.307 120.400 0.201 0.000 2.097 341 D HA -0.055 4.590 4.640 0.008 0.000 0.195 341 D C 1.850 178.351 176.300 0.335 0.000 0.989 341 D CA 1.218 55.407 54.000 0.315 0.000 0.827 341 D CB -0.336 40.749 40.800 0.476 0.000 0.966 341 D HN 0.224 nan 8.370 nan 0.000 0.456 342 A N 1.091 124.027 122.820 0.193 0.000 1.877 342 A HA -0.216 4.108 4.320 0.008 0.000 0.216 342 A C 2.055 179.598 177.584 -0.068 0.000 1.186 342 A CA 1.584 53.523 52.037 -0.163 0.000 0.620 342 A CB -0.411 18.338 19.000 -0.418 0.000 0.822 342 A HN 0.154 nan 8.150 nan 0.000 0.443 343 K N -0.699 119.693 120.400 -0.014 0.000 2.063 343 K HA -0.239 4.085 4.320 0.008 0.000 0.208 343 K C 2.412 179.017 176.600 0.007 0.000 1.048 343 K CA 1.707 57.990 56.287 -0.006 0.000 0.928 343 K CB -0.210 32.294 32.500 0.007 0.000 0.713 343 K HN 0.686 nan 8.250 nan 0.000 0.442 344 Q N 0.522 120.345 119.800 0.038 0.000 2.050 344 Q HA -0.163 4.181 4.340 0.008 0.000 0.202 344 Q C 1.795 177.815 176.000 0.034 0.000 0.980 344 Q CA 2.044 57.871 55.803 0.040 0.000 0.840 344 Q CB -0.025 28.753 28.738 0.066 0.000 0.898 344 Q HN 0.275 nan 8.270 nan 0.000 0.424 345 T N 1.317 115.904 114.554 0.055 0.000 2.684 345 T HA -0.158 4.196 4.350 0.008 0.000 0.267 345 T C 1.822 176.477 174.700 -0.075 0.000 1.036 345 T CA 1.597 63.712 62.100 0.024 0.000 1.148 345 T CB -0.241 68.666 68.868 0.065 0.000 0.863 345 T HN 0.288 nan 8.240 nan 0.000 0.436 346 I N 0.876 121.384 120.570 -0.102 0.000 2.226 346 I HA -0.159 4.015 4.170 0.008 0.000 0.245 346 I C 2.624 178.724 176.117 -0.029 0.000 1.100 346 I CA 1.370 62.610 61.300 -0.100 0.000 1.374 346 I CB -0.432 37.563 38.000 -0.009 0.000 1.057 346 I HN 0.299 nan 8.210 nan 0.000 0.413 347 E N 0.857 121.045 120.200 -0.019 0.000 2.085 347 E HA -0.227 4.128 4.350 0.008 0.000 0.194 347 E C 2.298 178.876 176.600 -0.037 0.000 0.994 347 E CA 1.299 57.684 56.400 -0.024 0.000 0.801 347 E CB -0.167 29.519 29.700 -0.024 0.000 0.743 347 E HN 0.459 nan 8.360 nan 0.000 0.453 348 L N 0.459 121.676 121.223 -0.010 0.000 2.093 348 L HA -0.152 4.193 4.340 0.008 0.000 0.208 348 L C 2.405 179.314 176.870 0.065 0.000 1.085 348 L CA 0.735 55.596 54.840 0.036 0.000 0.755 348 L CB -0.306 41.814 42.059 0.101 0.000 0.904 348 L HN 0.161 nan 8.230 nan 0.000 0.435 349 I N -0.072 120.514 120.570 0.027 0.000 2.163 349 I HA -0.330 3.845 4.170 0.008 0.000 0.243 349 I C 2.540 178.698 176.117 0.068 0.000 1.085 349 I CA 1.552 62.879 61.300 0.045 0.000 1.347 349 I CB -0.290 37.672 38.000 -0.063 0.000 1.044 349 I HN 0.225 nan 8.210 nan 0.000 0.408 350 K N 0.607 121.030 120.400 0.038 0.000 2.062 350 K HA -0.190 4.134 4.320 0.008 0.000 0.205 350 K C 2.145 178.718 176.600 -0.044 0.000 1.051 350 K CA 1.007 57.308 56.287 0.024 0.000 0.941 350 K CB -0.225 32.289 32.500 0.023 0.000 0.719 350 K HN 0.214 nan 8.250 nan 0.000 0.440 351 K N 0.584 120.902 120.400 -0.137 0.000 2.044 351 K HA -0.191 4.134 4.320 0.008 0.000 0.210 351 K C 1.016 177.372 176.600 -0.407 0.000 1.049 351 K CA 1.645 57.727 56.287 -0.342 0.000 0.927 351 K CB -0.050 32.114 32.500 -0.560 0.000 0.713 351 K HN 0.130 nan 8.250 nan 0.000 0.443 352 Y N 0.813 121.118 120.300 0.008 0.000 2.524 352 Y HA 0.231 4.786 4.550 0.007 0.000 0.266 352 Y C -0.149 175.764 175.900 0.021 0.000 1.180 352 Y CA -0.565 57.538 58.100 0.005 0.000 1.244 352 Y CB 0.112 38.566 38.460 -0.010 0.000 1.125 352 Y HN 0.109 nan 8.280 nan 0.000 0.524 353 N N 0.848 119.620 118.700 0.120 0.000 2.705 353 N HA -0.218 4.526 4.740 0.008 0.000 0.255 353 N C -0.537 175.055 175.510 0.138 0.000 1.008 353 N CA 0.796 53.907 53.050 0.102 0.000 0.742 353 N CB -1.031 37.502 38.487 0.076 0.000 0.906 353 N HN 0.438 nan 8.380 nan 0.000 0.541 354 M N 0.370 120.072 119.600 0.170 0.000 2.239 354 M HA 0.042 4.527 4.480 0.008 0.000 0.348 354 M C 0.862 177.238 176.300 0.125 0.000 1.239 354 M CA 0.288 55.725 55.300 0.228 0.000 1.114 354 M CB 0.438 33.185 32.600 0.247 0.000 1.641 354 M HN 0.075 nan 8.290 nan 0.000 0.453 355 N N 4.174 122.910 118.700 0.060 0.000 2.564 355 N HA 0.394 5.139 4.740 0.008 0.000 0.248 355 N C -1.794 173.451 175.510 -0.441 0.000 0.986 355 N CA -0.288 52.689 53.050 -0.122 0.000 0.921 355 N CB 0.572 39.010 38.487 -0.082 0.000 1.136 355 N HN 0.614 nan 8.380 nan 0.000 0.509 356 L N 2.690 123.746 121.223 -0.278 0.000 2.261 356 L HA 0.322 4.667 4.340 0.008 0.000 0.289 356 L C 0.987 177.706 176.870 -0.252 0.000 1.059 356 L CA -0.347 54.306 54.840 -0.312 0.000 0.816 356 L CB 1.159 43.165 42.059 -0.088 0.000 1.191 356 L HN 0.538 nan 8.230 nan 0.000 0.431 357 S N 1.418 116.932 115.700 -0.310 0.000 2.470 357 S HA 0.132 4.606 4.470 0.008 0.000 0.222 357 S C 0.180 174.582 174.600 -0.331 0.000 1.024 357 S CA 0.419 58.465 58.200 -0.256 0.000 0.931 357 S CB 0.133 63.202 63.200 -0.219 0.000 0.791 357 S HN 0.380 nan 8.310 nan 0.000 0.513 358 Y N 1.015 121.214 120.300 -0.168 0.000 2.568 358 Y HA 0.454 5.009 4.550 0.007 0.000 0.327 358 Y C -2.412 173.485 175.900 -0.005 0.000 1.163 358 Y CA -2.593 55.447 58.100 -0.099 0.000 1.219 358 Y CB 0.362 38.701 38.460 -0.203 0.000 1.308 358 Y HN -0.050 nan 8.280 nan 0.000 0.503 359 P HA 0.093 nan 4.420 nan 0.000 0.271 359 P C -0.820 176.506 177.300 0.043 0.000 1.244 359 P CA -0.000 63.147 63.100 0.078 0.000 0.793 359 P CB 0.578 32.280 31.700 0.005 0.000 0.984 360 I N 0.965 121.527 120.570 -0.012 0.000 2.342 360 I HA 0.186 4.360 4.170 0.008 0.000 0.291 360 I C -0.274 175.867 176.117 0.041 0.000 1.010 360 I CA -0.192 61.157 61.300 0.082 0.000 1.308 360 I CB 0.130 38.157 38.000 0.045 0.000 1.400 360 I HN 0.249 nan 8.210 nan 0.000 0.488 361 Y N 5.655 126.218 120.300 0.437 0.000 2.352 361 Y HA 0.294 4.848 4.550 0.006 0.000 0.339 361 Y C -0.377 175.806 175.900 0.471 0.000 0.992 361 Y CA -0.527 57.881 58.100 0.514 0.000 1.100 361 Y CB 1.197 40.041 38.460 0.641 0.000 1.192 361 Y HN 0.351 nan 8.280 nan 0.000 0.458 362 Y N 3.967 124.471 120.300 0.340 0.000 2.477 362 Y HA 0.166 4.716 4.550 0.001 0.000 0.349 362 Y C -0.155 175.840 175.900 0.158 0.000 0.977 362 Y CA -1.531 56.583 58.100 0.024 0.000 1.214 362 Y CB 0.191 38.498 38.460 -0.254 0.000 1.124 362 Y HN 0.535 nan 8.280 nan 0.000 0.521 363 D N 5.280 125.733 120.400 0.088 0.000 2.393 363 D HA 0.191 4.836 4.640 0.008 0.000 0.232 363 D C -1.112 175.020 176.300 -0.280 0.000 1.192 363 D CA 0.108 54.130 54.000 0.037 0.000 0.882 363 D CB 0.331 41.203 40.800 0.121 0.000 1.038 363 D HN 0.212 nan 8.370 nan 0.000 0.499 364 V N 5.037 124.799 119.914 -0.255 0.000 2.347 364 V HA 0.378 4.503 4.120 0.008 0.000 0.280 364 V C 0.413 176.275 176.094 -0.388 0.000 1.021 364 V CA -0.493 61.539 62.300 -0.446 0.000 0.847 364 V CB 1.189 32.735 31.823 -0.461 0.000 0.990 364 V HN 0.469 nan 8.190 nan 0.000 0.444 365 E N 2.877 122.841 120.200 -0.393 0.000 2.431 365 E HA 0.342 4.696 4.350 0.008 0.000 0.268 365 E C -0.686 175.770 176.600 -0.241 0.000 0.953 365 E CA -1.092 55.175 56.400 -0.222 0.000 0.810 365 E CB 1.331 31.037 29.700 0.010 0.000 1.369 365 E HN 0.489 nan 8.360 nan 0.000 0.440 366 N N 2.417 121.006 118.700 -0.186 0.000 3.050 366 N HA 0.024 4.768 4.740 0.008 0.000 0.289 366 N C -0.781 174.687 175.510 -0.070 0.000 1.209 366 N CA -0.393 52.535 53.050 -0.203 0.000 1.154 366 N CB 0.049 38.416 38.487 -0.199 0.000 1.444 366 N HN 0.364 nan 8.380 nan 0.000 0.529 367 W N 1.336 122.642 121.300 0.010 0.000 2.137 367 W HA 0.358 5.000 4.660 -0.030 0.000 0.344 367 W C -0.345 176.317 176.519 0.237 0.000 1.286 367 W CA -0.652 56.769 57.345 0.127 0.000 1.240 367 W CB 0.294 29.750 29.460 -0.007 0.000 1.141 367 W HN 0.276 nan 8.180 nan 0.000 0.579 368 E N 2.188 122.842 120.200 0.757 0.000 2.311 368 E HA 0.150 4.505 4.350 0.008 0.000 0.281 368 E C -1.588 175.467 176.600 0.759 0.000 0.905 368 E CA -0.773 55.997 56.400 0.616 0.000 0.778 368 E CB 1.399 31.252 29.700 0.254 0.000 1.240 368 E HN 0.332 nan 8.360 nan 0.000 0.410 369 Y N 2.312 122.907 120.300 0.491 0.000 2.702 369 Y HA -0.104 4.457 4.550 0.018 0.000 0.336 369 Y C 1.531 177.513 175.900 0.138 0.000 1.235 369 Y CA 0.363 58.603 58.100 0.232 0.000 1.492 369 Y CB 0.829 39.388 38.460 0.164 0.000 1.308 369 Y HN 0.489 nan 8.280 nan 0.000 0.589 370 V N 3.906 123.908 119.914 0.147 0.000 2.380 370 V HA -0.336 3.789 4.120 0.008 0.000 0.251 370 V C 1.516 177.674 176.094 0.108 0.000 1.063 370 V CA 2.709 65.060 62.300 0.085 0.000 1.055 370 V CB -0.461 31.363 31.823 0.001 0.000 0.657 370 V HN 0.967 nan 8.190 nan 0.000 0.455 371 N N -1.640 117.144 118.700 0.141 0.000 2.398 371 N HA -0.057 4.688 4.740 0.008 0.000 0.188 371 N C 0.853 176.445 175.510 0.137 0.000 1.122 371 N CA 0.354 53.481 53.050 0.128 0.000 0.866 371 N CB 0.027 38.587 38.487 0.121 0.000 0.970 371 N HN 0.415 nan 8.380 nan 0.000 0.462 372 K N -0.655 119.851 120.400 0.176 0.000 3.426 372 K HA -0.226 4.099 4.320 0.008 0.000 0.315 372 K C 1.315 177.970 176.600 0.091 0.000 1.293 372 K CA 1.090 57.458 56.287 0.135 0.000 0.955 372 K CB -2.074 30.477 32.500 0.084 0.000 1.238 372 K HN 0.549 nan 8.250 nan 0.000 0.441 373 S N -0.569 115.191 115.700 0.100 0.000 2.399 373 S HA -0.088 4.386 4.470 0.008 0.000 0.231 373 S C 0.647 175.188 174.600 -0.098 0.000 1.022 373 S CA 0.756 58.967 58.200 0.019 0.000 0.983 373 S CB 0.109 63.343 63.200 0.057 0.000 0.803 373 S HN 0.357 nan 8.310 nan 0.000 0.480 374 K N 0.664 120.934 120.400 -0.217 0.000 2.469 374 K HA 0.575 4.899 4.320 0.008 0.000 0.254 374 K C -1.011 175.578 176.600 -0.019 0.000 0.939 374 K CA -0.861 55.268 56.287 -0.263 0.000 0.812 374 K CB 2.277 34.377 32.500 -0.667 0.000 1.301 374 K HN 0.380 nan 8.250 nan 0.000 0.433 375 R N 0.006 120.405 120.500 -0.167 0.000 2.808 375 R HA 0.687 5.032 4.340 0.008 0.000 0.272 375 R C -0.881 174.764 176.300 -1.092 0.000 0.995 375 R CA -1.169 54.640 56.100 -0.485 0.000 0.917 375 R CB 1.258 31.414 30.300 -0.239 0.000 1.217 375 R HN 0.570 nan 8.270 nan 0.000 0.471 376 A N 2.210 124.019 122.820 -1.685 0.000 2.561 376 A HA 0.235 4.560 4.320 0.008 0.000 0.234 376 A C -1.956 175.416 177.584 -0.354 0.000 1.055 376 A CA -0.722 50.542 52.037 -1.289 0.000 0.756 376 A CB -0.660 17.769 19.000 -0.952 0.000 0.986 376 A HN 0.514 nan 8.150 nan 0.000 0.505 377 P HA 0.030 nan 4.420 nan 0.000 0.264 377 P C 0.746 178.159 177.300 0.187 0.000 1.183 377 P CA 0.649 63.744 63.100 -0.008 0.000 0.763 377 P CB 0.702 32.294 31.700 -0.180 0.000 0.807 378 S N 0.477 116.222 115.700 0.075 0.000 2.524 378 S HA -0.007 4.468 4.470 0.008 0.000 0.216 378 S C 0.537 175.207 174.600 0.117 0.000 0.987 378 S CA -0.170 58.075 58.200 0.075 0.000 0.909 378 S CB -0.449 62.754 63.200 0.004 0.000 0.781 378 S HN 0.559 nan 8.310 nan 0.000 0.521 379 D N 0.986 121.462 120.400 0.126 0.000 2.210 379 D HA 0.186 4.830 4.640 0.008 0.000 0.249 379 D C 0.294 176.708 176.300 0.189 0.000 1.062 379 D CA -0.325 53.742 54.000 0.113 0.000 0.891 379 D CB 1.418 42.251 40.800 0.055 0.000 1.186 379 D HN -0.059 nan 8.370 nan 0.000 0.432 380 T N 1.305 115.950 114.554 0.152 0.000 2.746 380 T HA -0.141 4.213 4.350 0.008 0.000 0.267 380 T C 1.022 175.788 174.700 0.110 0.000 1.039 380 T CA 1.198 63.399 62.100 0.167 0.000 1.142 380 T CB -0.122 68.834 68.868 0.146 0.000 0.866 380 T HN 0.466 nan 8.240 nan 0.000 0.444 381 D N 0.927 121.359 120.400 0.053 0.000 2.144 381 D HA -0.065 4.580 4.640 0.008 0.000 0.199 381 D C 2.304 178.592 176.300 -0.020 0.000 0.984 381 D CA 1.155 55.148 54.000 -0.012 0.000 0.834 381 D CB -0.548 40.255 40.800 0.004 0.000 0.955 381 D HN 0.327 nan 8.370 nan 0.000 0.465 382 T N -0.365 114.174 114.554 -0.024 0.000 2.746 382 T HA -0.169 4.185 4.350 0.008 0.000 0.267 382 T C 1.716 176.310 174.700 -0.176 0.000 1.039 382 T CA 0.981 63.005 62.100 -0.127 0.000 1.142 382 T CB -0.446 68.299 68.868 -0.205 0.000 0.866 382 T HN 0.316 nan 8.240 nan 0.000 0.444 383 W N 0.895 122.202 121.300 0.012 0.000 2.402 383 W HA -0.029 4.665 4.660 0.056 0.000 0.286 383 W C 2.374 178.909 176.519 0.027 0.000 1.221 383 W CA 0.014 57.379 57.345 0.032 0.000 1.257 383 W CB -0.656 28.816 29.460 0.020 0.000 1.120 383 W HN 0.004 nan 8.180 nan 0.000 0.551 384 V N 0.841 120.841 119.914 0.143 0.000 2.287 384 V HA -0.344 3.781 4.120 0.008 0.000 0.248 384 V C 2.134 178.262 176.094 0.057 0.000 1.053 384 V CA 2.018 64.332 62.300 0.023 0.000 1.027 384 V CB -0.845 30.833 31.823 -0.241 0.000 0.646 384 V HN 0.175 nan 8.190 nan 0.000 0.447 385 K N -0.245 120.166 120.400 0.018 0.000 2.026 385 K HA -0.105 4.220 4.320 0.008 0.000 0.208 385 K C 2.080 178.708 176.600 0.046 0.000 1.048 385 K CA 1.670 57.966 56.287 0.016 0.000 0.929 385 K CB -0.344 32.145 32.500 -0.019 0.000 0.713 385 K HN 0.373 nan 8.250 nan 0.000 0.439 386 I N 1.102 121.692 120.570 0.034 0.000 2.127 386 I HA -0.319 3.856 4.170 0.008 0.000 0.241 386 I C 2.342 178.609 176.117 0.251 0.000 1.075 386 I CA 1.459 62.812 61.300 0.088 0.000 1.334 386 I CB -0.304 37.649 38.000 -0.079 0.000 1.040 386 I HN 0.126 nan 8.210 nan 0.000 0.405 387 I N 0.693 121.466 120.570 0.339 0.000 2.226 387 I HA -0.301 3.874 4.170 0.008 0.000 0.245 387 I C 1.962 178.164 176.117 0.143 0.000 1.100 387 I CA 1.826 63.336 61.300 0.349 0.000 1.374 387 I CB -0.509 37.716 38.000 0.374 0.000 1.057 387 I HN 0.287 nan 8.210 nan 0.000 0.413 388 N N 0.418 119.190 118.700 0.120 0.000 2.331 388 N HA -0.187 4.557 4.740 0.008 0.000 0.180 388 N C 1.749 177.278 175.510 0.031 0.000 1.019 388 N CA 0.635 53.725 53.050 0.067 0.000 0.881 388 N CB -0.030 38.527 38.487 0.117 0.000 0.972 388 N HN 0.109 nan 8.380 nan 0.000 0.435 389 K N 0.365 120.794 120.400 0.048 0.000 2.057 389 K HA -0.136 4.189 4.320 0.008 0.000 0.207 389 K C 1.776 178.368 176.600 -0.014 0.000 1.049 389 K CA 1.173 57.474 56.287 0.023 0.000 0.931 389 K CB -0.595 31.929 32.500 0.040 0.000 0.714 389 K HN 0.269 nan 8.250 nan 0.000 0.440 390 Y N 0.266 120.470 120.300 -0.160 0.000 2.145 390 Y HA -0.214 4.338 4.550 0.004 0.000 0.286 390 Y C 1.844 177.580 175.900 -0.274 0.000 1.145 390 Y CA 2.115 60.019 58.100 -0.326 0.000 1.148 390 Y CB -0.085 37.884 38.460 -0.819 0.000 0.981 390 Y HN -0.000 nan 8.280 nan 0.000 0.507 391 M N 0.143 119.652 119.600 -0.152 0.000 2.080 391 M HA -0.231 4.254 4.480 0.008 0.000 0.260 391 M C 1.676 177.875 176.300 -0.169 0.000 1.068 391 M CA 1.741 56.917 55.300 -0.207 0.000 1.109 391 M CB -1.225 31.207 32.600 -0.279 0.000 1.342 391 M HN 0.289 nan 8.290 nan 0.000 0.405 392 D N -0.027 120.310 120.400 -0.105 0.000 2.117 392 D HA -0.100 4.544 4.640 0.008 0.000 0.197 392 D C 1.994 178.236 176.300 -0.096 0.000 0.987 392 D CA 1.592 55.552 54.000 -0.067 0.000 0.829 392 D CB -0.436 40.347 40.800 -0.028 0.000 0.961 392 D HN 0.334 nan 8.370 nan 0.000 0.460 393 T N 1.037 115.506 114.554 -0.142 0.000 2.737 393 T HA -0.104 4.250 4.350 0.008 0.000 0.265 393 T C 1.964 176.563 174.700 -0.169 0.000 1.038 393 T CA 0.859 62.871 62.100 -0.147 0.000 1.144 393 T CB -0.038 68.731 68.868 -0.165 0.000 0.866 393 T HN 0.057 nan 8.240 nan 0.000 0.434 394 M N 1.177 120.606 119.600 -0.285 0.000 2.117 394 M HA -0.018 4.467 4.480 0.008 0.000 0.262 394 M C 2.269 178.544 176.300 -0.042 0.000 1.065 394 M CA 1.492 56.664 55.300 -0.212 0.000 1.114 394 M CB -1.009 31.358 32.600 -0.387 0.000 1.361 394 M HN 0.214 nan 8.290 nan 0.000 0.408 395 K N -0.134 120.219 120.400 -0.078 0.000 2.057 395 K HA -0.197 4.128 4.320 0.008 0.000 0.207 395 K C 2.140 178.714 176.600 -0.043 0.000 1.049 395 K CA 1.202 57.462 56.287 -0.044 0.000 0.931 395 K CB -0.089 32.386 32.500 -0.042 0.000 0.714 395 K HN 0.174 nan 8.250 nan 0.000 0.440 396 Q N 0.290 120.062 119.800 -0.046 0.000 2.226 396 Q HA -0.085 4.260 4.340 0.008 0.000 0.204 396 Q C 1.496 177.469 176.000 -0.045 0.000 0.975 396 Q CA 1.524 57.302 55.803 -0.042 0.000 0.866 396 Q CB -0.021 28.694 28.738 -0.038 0.000 0.915 396 Q HN 0.440 nan 8.270 nan 0.000 0.440 397 A N -1.119 121.684 122.820 -0.027 0.000 2.238 397 A HA 0.299 4.623 4.320 0.008 0.000 0.208 397 A C 1.395 178.892 177.584 -0.146 0.000 1.177 397 A CA 1.079 53.108 52.037 -0.015 0.000 0.804 397 A CB -0.097 18.964 19.000 0.103 0.000 0.823 397 A HN 0.484 nan 8.150 nan 0.000 0.482 398 G N -2.602 106.093 108.800 -0.175 0.000 2.179 398 G HA2 -0.228 3.736 3.960 0.008 0.000 0.220 398 G HA3 -0.228 3.736 3.960 0.008 0.000 0.220 398 G C -0.208 174.438 174.900 -0.423 0.000 0.990 398 G CA 0.018 44.933 45.100 -0.308 0.000 0.646 398 G HN 0.377 nan 8.290 nan 0.000 0.517 399 Y N 1.599 121.855 120.300 -0.074 0.000 2.404 399 Y HA 0.462 5.017 4.550 0.008 0.000 0.344 399 Y C 1.538 177.386 175.900 -0.087 0.000 0.970 399 Y CA -0.127 57.927 58.100 -0.076 0.000 1.180 399 Y CB 1.319 39.726 38.460 -0.087 0.000 1.138 399 Y HN 0.300 nan 8.280 nan 0.000 0.510 400 Q N 0.449 120.269 119.800 0.034 0.000 2.282 400 Q HA 0.104 4.449 4.340 0.008 0.000 0.206 400 Q C -0.392 175.588 176.000 -0.033 0.000 0.878 400 Q CA 0.115 55.912 55.803 -0.010 0.000 0.944 400 Q CB 0.287 29.016 28.738 -0.015 0.000 1.100 400 Q HN 0.465 nan 8.270 nan 0.000 0.509 401 N N 1.121 119.819 118.700 -0.004 0.000 3.091 401 N HA 0.284 5.029 4.740 0.008 0.000 0.255 401 N C -1.795 173.653 175.510 -0.102 0.000 1.204 401 N CA -0.231 52.809 53.050 -0.016 0.000 0.990 401 N CB 0.787 39.320 38.487 0.077 0.000 1.260 401 N HN -0.053 nan 8.380 nan 0.000 0.502 402 V N 2.848 122.558 119.914 -0.341 0.000 2.577 402 V HA 0.534 4.659 4.120 0.008 0.000 0.303 402 V C -0.961 174.829 176.094 -0.506 0.000 1.042 402 V CA -0.690 61.446 62.300 -0.273 0.000 0.872 402 V CB 0.858 32.601 31.823 -0.134 0.000 0.998 402 V HN 0.248 nan 8.190 nan 0.000 0.423 403 Y N 2.016 122.302 120.300 -0.025 0.000 2.705 403 Y HA 0.740 5.294 4.550 0.008 0.000 0.332 403 Y C -0.128 175.969 175.900 0.329 0.000 1.157 403 Y CA -1.104 57.070 58.100 0.123 0.000 1.091 403 Y CB 2.042 40.551 38.460 0.082 0.000 1.301 403 Y HN 0.348 nan 8.280 nan 0.000 0.488 404 V N 1.204 121.499 119.914 0.634 0.000 2.483 404 V HA 0.284 4.409 4.120 0.008 0.000 0.295 404 V C -1.295 175.147 176.094 0.580 0.000 1.035 404 V CA -0.903 61.727 62.300 0.550 0.000 0.896 404 V CB 1.428 33.475 31.823 0.372 0.000 0.986 404 V HN 0.649 nan 8.190 nan 0.000 0.447 405 Y N 3.698 124.164 120.300 0.276 0.000 2.409 405 Y HA 0.763 5.316 4.550 0.006 0.000 0.339 405 Y C 0.029 175.769 175.900 -0.266 0.000 1.033 405 Y CA 0.144 58.174 58.100 -0.117 0.000 1.094 405 Y CB 1.909 40.098 38.460 -0.451 0.000 1.210 405 Y HN 0.685 nan 8.280 nan 0.000 0.456 406 S N 3.228 118.306 115.700 -1.038 0.000 2.727 406 S HA 0.478 4.953 4.470 0.008 0.000 0.278 406 S C -2.057 171.833 174.600 -1.183 0.000 1.186 406 S CA -0.622 56.994 58.200 -0.973 0.000 0.836 406 S CB 0.444 63.355 63.200 -0.481 0.000 1.186 406 S HN 0.604 nan 8.310 nan 0.000 0.499 407 Y N 1.985 121.835 120.300 -0.751 0.000 2.310 407 Y HA 0.460 5.013 4.550 0.006 0.000 0.326 407 Y C 1.712 177.255 175.900 -0.596 0.000 1.151 407 Y CA -0.151 57.569 58.100 -0.632 0.000 1.195 407 Y CB 0.810 38.982 38.460 -0.481 0.000 1.210 407 Y HN 0.736 nan 8.280 nan 0.000 0.483 408 R N 0.644 120.876 120.500 -0.447 0.000 2.119 408 R HA -0.237 4.108 4.340 0.008 0.000 0.246 408 R C 2.030 178.066 176.300 -0.439 0.000 1.146 408 R CA 2.321 58.053 56.100 -0.614 0.000 0.962 408 R CB -0.276 29.761 30.300 -0.439 0.000 0.863 408 R HN 0.897 nan 8.270 nan 0.000 0.442 409 S N 0.448 115.992 115.700 -0.260 0.000 2.368 409 S HA -0.147 4.328 4.470 0.008 0.000 0.225 409 S C 2.124 176.611 174.600 -0.188 0.000 1.030 409 S CA 1.231 59.318 58.200 -0.189 0.000 0.999 409 S CB -0.541 62.559 63.200 -0.167 0.000 0.844 409 S HN 0.365 nan 8.310 nan 0.000 0.459 410 L N 0.679 121.770 121.223 -0.221 0.000 2.093 410 L HA 0.053 4.397 4.340 0.008 0.000 0.208 410 L C 2.526 179.275 176.870 -0.200 0.000 1.085 410 L CA 0.956 55.664 54.840 -0.220 0.000 0.755 410 L CB -0.567 41.333 42.059 -0.265 0.000 0.904 410 L HN 0.302 nan 8.230 nan 0.000 0.435 411 L N -0.825 120.234 121.223 -0.273 0.000 2.275 411 L HA -0.190 4.154 4.340 0.008 0.000 0.215 411 L C 2.320 179.192 176.870 0.003 0.000 1.119 411 L CA 0.967 55.682 54.840 -0.207 0.000 0.790 411 L CB -0.345 41.370 42.059 -0.573 0.000 0.919 411 L HN 0.352 nan 8.230 nan 0.000 0.443 412 Q N -1.080 118.694 119.800 -0.043 0.000 2.424 412 Q HA -0.039 4.306 4.340 0.008 0.000 0.204 412 Q C 1.466 177.497 176.000 0.052 0.000 0.933 412 Q CA 1.306 57.160 55.803 0.085 0.000 0.929 412 Q CB 0.371 29.136 28.738 0.046 0.000 1.037 412 Q HN 0.682 nan 8.270 nan 0.000 0.511 413 T N -3.197 111.357 114.554 -0.000 0.000 2.964 413 T HA 0.099 4.454 4.350 0.008 0.000 0.161 413 T C 1.429 176.128 174.700 -0.000 0.000 0.859 413 T CA -0.379 61.718 62.100 -0.004 0.000 1.015 413 T CB -0.231 68.614 68.868 -0.037 0.000 2.138 413 T HN -0.047 nan 8.240 nan 0.000 0.367 414 R N 0.670 121.144 120.500 -0.044 0.000 2.117 414 R HA 0.081 4.426 4.340 0.008 0.000 0.243 414 R C 1.826 178.116 176.300 -0.018 0.000 1.143 414 R CA 1.451 57.528 56.100 -0.039 0.000 0.968 414 R CB -0.568 29.657 30.300 -0.126 0.000 0.863 414 R HN 0.565 nan 8.270 nan 0.000 0.444 415 L N 0.588 121.778 121.223 -0.055 0.000 2.628 415 L HA 0.171 4.516 4.340 0.008 0.000 0.229 415 L C 0.568 177.495 176.870 0.094 0.000 1.137 415 L CA -0.069 54.767 54.840 -0.008 0.000 0.909 415 L CB 0.138 42.137 42.059 -0.101 0.000 1.137 415 L HN 0.005 nan 8.230 nan 0.000 0.470 416 K N 1.256 121.720 120.400 0.108 0.000 2.110 416 K HA 0.110 4.435 4.320 0.008 0.000 0.260 416 K C -0.936 175.759 176.600 0.159 0.000 1.126 416 K CA 0.062 56.439 56.287 0.150 0.000 1.005 416 K CB -0.066 32.516 32.500 0.138 0.000 1.336 416 K HN 0.139 nan 8.250 nan 0.000 0.369 417 H N 2.615 121.694 119.070 0.015 0.000 3.086 417 H HA 0.203 4.767 4.556 0.013 0.000 0.353 417 H C -2.366 172.825 175.328 -0.228 0.000 1.134 417 H CA -1.507 54.505 56.048 -0.059 0.000 1.248 417 H CB 2.105 31.872 29.762 0.009 0.000 1.878 417 H HN 0.251 nan 8.280 nan 0.000 0.527 418 P HA -0.165 nan 4.420 nan 0.000 0.216 418 P C 0.518 177.666 177.300 -0.253 0.000 1.150 418 P CA 1.371 63.938 63.100 -0.889 0.000 0.843 418 P CB 0.313 31.556 31.700 -0.761 0.000 0.787 419 D N -1.759 118.752 120.400 0.185 0.000 2.355 419 D HA 0.054 4.699 4.640 0.008 0.000 0.218 419 D C 1.758 178.189 176.300 0.218 0.000 1.004 419 D CA 0.600 54.709 54.000 0.182 0.000 0.880 419 D CB 0.049 40.984 40.800 0.226 0.000 0.911 419 D HN 0.273 nan 8.370 nan 0.000 0.528 420 I N -0.179 120.527 120.570 0.226 0.000 2.685 420 I HA -0.062 4.113 4.170 0.008 0.000 0.251 420 I C 2.212 178.487 176.117 0.262 0.000 1.102 420 I CA 0.171 61.645 61.300 0.289 0.000 1.442 420 I CB 0.172 38.310 38.000 0.229 0.000 1.194 420 I HN -0.137 nan 8.210 nan 0.000 0.448 421 L N 1.701 123.030 121.223 0.176 0.000 2.187 421 L HA -0.205 4.140 4.340 0.008 0.000 0.213 421 L C 2.534 179.569 176.870 0.274 0.000 1.100 421 L CA 1.343 56.335 54.840 0.254 0.000 0.765 421 L CB -0.721 41.511 42.059 0.288 0.000 0.904 421 L HN 0.356 nan 8.230 nan 0.000 0.437 422 K N -0.893 119.587 120.400 0.134 0.000 2.281 422 K HA -0.188 4.137 4.320 0.008 0.000 0.203 422 K C 1.377 178.061 176.600 0.140 0.000 1.046 422 K CA 1.339 57.696 56.287 0.118 0.000 0.938 422 K CB -0.282 32.174 32.500 -0.073 0.000 0.737 422 K HN 0.447 nan 8.250 nan 0.000 0.458 423 H N 0.316 119.587 119.070 0.336 0.000 2.551 423 H HA 0.191 4.752 4.556 0.008 0.000 0.271 423 H C -0.177 175.382 175.328 0.385 0.000 0.984 423 H CA -0.086 56.188 56.048 0.376 0.000 1.164 423 H CB 0.603 30.537 29.762 0.287 0.000 1.437 423 H HN -0.057 nan 8.280 nan 0.000 0.550 424 V N 4.146 124.263 119.914 0.339 0.000 2.348 424 V HA 0.049 4.173 4.120 0.008 0.000 0.270 424 V C 0.680 176.733 176.094 -0.069 0.000 1.037 424 V CA -0.373 62.061 62.300 0.224 0.000 0.872 424 V CB 1.028 33.004 31.823 0.256 0.000 1.002 424 V HN 0.513 nan 8.190 nan 0.000 0.464 425 N N 2.954 121.570 118.700 -0.140 0.000 2.232 425 N HA 0.062 4.807 4.740 0.008 0.000 0.240 425 N C -0.949 174.511 175.510 -0.084 0.000 1.307 425 N CA -0.356 52.436 53.050 -0.429 0.000 0.859 425 N CB 0.519 38.289 38.487 -1.195 0.000 1.260 425 N HN 0.581 nan 8.380 nan 0.000 0.501 426 W N 1.458 122.676 121.300 -0.136 0.000 2.802 426 W HA 0.609 5.274 4.660 0.009 0.000 0.331 426 W C -2.022 174.390 176.519 -0.179 0.000 1.021 426 W CA -1.081 56.142 57.345 -0.202 0.000 1.259 426 W CB 1.010 30.310 29.460 -0.267 0.000 1.323 426 W HN -0.156 nan 8.180 nan 0.000 0.432 427 V N 5.355 125.223 119.914 -0.076 0.000 2.540 427 V HA 0.811 4.936 4.120 0.008 0.000 0.302 427 V C 0.067 175.985 176.094 -0.294 0.000 1.035 427 V CA -0.999 61.087 62.300 -0.356 0.000 0.873 427 V CB 1.260 32.949 31.823 -0.223 0.000 0.992 427 V HN 0.632 nan 8.190 nan 0.000 0.428 428 A N 3.575 125.965 122.820 -0.716 0.000 2.274 428 A HA 0.926 5.251 4.320 0.008 0.000 0.309 428 A C 0.070 177.426 177.584 -0.380 0.000 1.226 428 A CA -0.067 51.609 52.037 -0.602 0.000 0.853 428 A CB 0.940 19.172 19.000 -1.278 0.000 1.146 428 A HN 1.690 nan 8.150 nan 0.000 0.518 429 A N 2.394 125.212 122.820 -0.003 0.000 2.550 429 A HA 0.541 4.865 4.320 0.008 0.000 0.282 429 A C -1.518 176.302 177.584 0.393 0.000 1.071 429 A CA -0.503 51.595 52.037 0.102 0.000 0.838 429 A CB 0.353 19.469 19.000 0.192 0.000 1.361 429 A HN 0.723 nan 8.150 nan 0.000 0.408 430 Y N 2.405 122.858 120.300 0.255 0.000 2.735 430 Y HA 0.400 4.954 4.550 0.008 0.000 0.354 430 Y C 1.285 177.328 175.900 0.238 0.000 1.288 430 Y CA -0.137 58.086 58.100 0.205 0.000 1.836 430 Y CB -0.641 37.890 38.460 0.119 0.000 1.920 430 Y HN 0.661 nan 8.280 nan 0.000 0.438 431 T N -4.197 110.652 114.554 0.491 0.000 2.858 431 T HA 0.331 4.686 4.350 0.008 0.000 0.285 431 T C 0.881 175.840 174.700 0.432 0.000 1.052 431 T CA -0.955 61.367 62.100 0.371 0.000 1.009 431 T CB 1.327 70.359 68.868 0.273 0.000 1.241 431 T HN 0.078 nan 8.240 nan 0.000 0.542 432 N N 0.538 119.411 118.700 0.288 0.000 2.396 432 N HA 0.281 5.025 4.740 0.008 0.000 0.180 432 N C 0.394 176.072 175.510 0.281 0.000 1.028 432 N CA 0.798 54.003 53.050 0.259 0.000 0.893 432 N CB -0.200 38.379 38.487 0.153 0.000 0.967 432 N HN 0.920 nan 8.380 nan 0.000 0.440 433 A N -0.640 122.297 122.820 0.194 0.000 2.594 433 A HA 0.432 4.757 4.320 0.008 0.000 0.295 433 A C 0.415 177.813 177.584 -0.310 0.000 1.071 433 A CA -0.626 51.379 52.037 -0.054 0.000 0.685 433 A CB 0.608 19.568 19.000 -0.066 0.000 1.285 433 A HN -0.003 nan 8.150 nan 0.000 0.405 434 L N 1.230 121.919 121.223 -0.890 0.000 2.027 434 L HA 0.102 4.447 4.340 0.008 0.000 0.206 434 L C 1.148 177.857 176.870 -0.268 0.000 1.074 434 L CA 2.748 57.094 54.840 -0.823 0.000 0.745 434 L CB -0.788 40.583 42.059 -1.147 0.000 0.898 434 L HN 1.023 nan 8.230 nan 0.000 0.433 435 E N -1.083 118.996 120.200 -0.201 0.000 2.149 435 E HA -0.300 4.055 4.350 0.008 0.000 0.191 435 E C -1.004 175.635 176.600 0.065 0.000 1.384 435 E CA 0.537 56.899 56.400 -0.063 0.000 0.698 435 E CB -1.118 28.556 29.700 -0.043 0.000 1.086 435 E HN 0.495 nan 8.360 nan 0.000 0.338 436 W N 1.809 123.019 121.300 -0.150 0.000 3.211 436 W HA 0.391 5.055 4.660 0.008 0.000 0.335 436 W C -1.316 175.160 176.519 -0.071 0.000 1.113 436 W CA -0.691 56.593 57.345 -0.101 0.000 1.235 436 W CB 1.304 30.698 29.460 -0.112 0.000 1.365 436 W HN -0.054 nan 8.180 nan 0.000 0.476 437 E N 3.776 123.512 120.200 -0.774 0.000 2.195 437 E HA 0.231 4.585 4.350 0.008 0.000 0.271 437 E C -1.145 174.767 176.600 -1.146 0.000 0.923 437 E CA -0.813 55.154 56.400 -0.721 0.000 0.790 437 E CB 1.975 31.434 29.700 -0.402 0.000 1.155 437 E HN 0.366 nan 8.360 nan 0.000 0.402 438 N N 3.310 121.521 118.700 -0.815 0.000 2.626 438 N HA 0.282 5.027 4.740 0.008 0.000 0.249 438 N C -2.237 173.086 175.510 -0.313 0.000 1.021 438 N CA -2.013 50.681 53.050 -0.594 0.000 0.886 438 N CB 1.255 39.508 38.487 -0.391 0.000 1.149 438 N HN 0.009 nan 8.380 nan 0.000 0.517 439 P HA 0.032 nan 4.420 nan 0.000 0.230 439 P C 0.107 177.103 177.300 -0.506 0.000 1.158 439 P CA 0.937 63.717 63.100 -0.533 0.000 0.769 439 P CB 0.081 31.315 31.700 -0.776 0.000 0.807 440 Y N -3.207 117.083 120.300 -0.017 0.000 2.478 440 Y HA 0.221 4.778 4.550 0.011 0.000 0.261 440 Y C 0.775 176.736 175.900 0.101 0.000 1.127 440 Y CA -0.319 57.801 58.100 0.034 0.000 1.288 440 Y CB -0.151 38.343 38.460 0.056 0.000 1.084 440 Y HN -0.102 nan 8.280 nan 0.000 0.530 441 Y N -0.060 120.297 120.300 0.094 0.000 2.425 441 Y HA 0.639 5.194 4.550 0.008 0.000 0.344 441 Y C -0.744 175.161 175.900 0.008 0.000 0.969 441 Y CA -1.387 56.761 58.100 0.080 0.000 1.052 441 Y CB 1.841 40.374 38.460 0.121 0.000 1.215 441 Y HN -0.263 nan 8.280 nan 0.000 0.451 442 S N 3.968 119.144 115.700 -0.872 0.000 2.614 442 S HA 0.876 5.351 4.470 0.008 0.000 0.288 442 S C -0.452 173.651 174.600 -0.829 0.000 1.137 442 S CA 0.373 58.202 58.200 -0.618 0.000 0.992 442 S CB 0.867 63.886 63.200 -0.302 0.000 1.026 442 S HN 1.583 nan 8.310 nan 0.000 0.486 443 G N 2.928 111.467 108.800 -0.435 0.000 2.302 443 G HA2 0.091 4.056 3.960 0.008 0.000 0.276 443 G HA3 0.091 4.056 3.960 0.008 0.000 0.276 443 G C -1.158 173.768 174.900 0.045 0.000 1.316 443 G CA -0.800 44.189 45.100 -0.185 0.000 0.988 443 G HN 0.781 nan 8.290 nan 0.000 0.479 444 E N 0.796 121.058 120.200 0.104 0.000 2.414 444 E HA 0.454 4.809 4.350 0.008 0.000 0.263 444 E C 0.334 176.925 176.600 -0.015 0.000 1.000 444 E CA 0.431 56.875 56.400 0.074 0.000 0.914 444 E CB 0.275 30.080 29.700 0.174 0.000 0.948 444 E HN 0.666 nan 8.360 nan 0.000 0.444 445 K N 1.374 121.535 120.400 -0.399 0.000 2.548 445 K HA 0.664 4.989 4.320 0.008 0.000 0.282 445 K C -0.960 174.856 176.600 -1.307 0.000 1.006 445 K CA -1.141 54.730 56.287 -0.693 0.000 0.892 445 K CB 1.604 33.838 32.500 -0.442 0.000 1.499 445 K HN 0.434 nan 8.250 nan 0.000 0.433 446 G N 0.129 108.158 108.800 -1.285 0.000 2.524 446 G HA2 0.549 4.513 3.960 0.008 0.000 0.310 446 G HA3 0.549 4.513 3.960 0.008 0.000 0.310 446 G C -2.351 172.555 174.900 0.011 0.000 1.279 446 G CA -0.714 43.666 45.100 -1.200 0.000 0.974 446 G HN 0.563 nan 8.290 nan 0.000 0.484 447 W N 2.530 123.934 121.300 0.173 0.000 2.424 447 W HA 0.509 5.173 4.660 0.006 0.000 0.318 447 W C -0.272 176.473 176.519 0.376 0.000 1.016 447 W CA -1.505 56.015 57.345 0.292 0.000 1.268 447 W CB 1.445 31.104 29.460 0.331 0.000 1.297 447 W HN 0.482 nan 8.180 nan 0.000 0.428 448 Q N 5.297 125.265 119.800 0.280 0.000 2.369 448 Q HA 0.003 4.347 4.340 0.008 0.000 0.247 448 Q C 0.222 176.089 176.000 -0.221 0.000 1.083 448 Q CA -0.035 55.812 55.803 0.073 0.000 0.905 448 Q CB 0.336 29.170 28.738 0.159 0.000 1.305 448 Q HN 0.735 nan 8.270 nan 0.000 0.465 449 Y N 1.101 121.037 120.300 -0.608 0.000 2.462 449 Y HA 0.386 4.941 4.550 0.008 0.000 0.261 449 Y C 0.235 176.037 175.900 -0.162 0.000 1.146 449 Y CA -0.304 57.320 58.100 -0.794 0.000 1.283 449 Y CB 0.712 38.272 38.460 -1.499 0.000 1.090 449 Y HN 0.321 nan 8.280 nan 0.000 0.526 450 T N -0.030 114.139 114.554 -0.641 0.000 2.942 450 T HA 0.394 4.749 4.350 0.008 0.000 0.327 450 T C -0.101 174.080 174.700 -0.864 0.000 1.360 450 T CA -0.128 61.555 62.100 -0.696 0.000 1.055 450 T CB 1.275 69.869 68.868 -0.457 0.000 1.261 450 T HN 0.200 nan 8.240 nan 0.000 0.485 451 S N 0.798 115.924 115.700 -0.957 0.000 2.730 451 S HA 0.233 4.707 4.470 0.008 0.000 0.244 451 S C 0.905 175.265 174.600 -0.400 0.000 1.022 451 S CA 0.348 58.178 58.200 -0.616 0.000 1.014 451 S CB -0.004 62.841 63.200 -0.591 0.000 0.963 451 S HN 0.792 nan 8.310 nan 0.000 0.540 452 S N -0.247 115.225 115.700 -0.380 0.000 2.855 452 S HA 0.366 4.841 4.470 0.008 0.000 0.249 452 S C -0.258 174.093 174.600 -0.415 0.000 1.033 452 S CA -0.441 57.558 58.200 -0.336 0.000 1.038 452 S CB 0.117 63.200 63.200 -0.194 0.000 0.960 452 S HN 0.339 nan 8.310 nan 0.000 0.548 453 E N 1.391 121.378 120.200 -0.355 0.000 2.366 453 E HA 0.423 4.778 4.350 0.008 0.000 0.266 453 E C -1.430 174.919 176.600 -0.418 0.000 1.051 453 E CA -0.321 55.935 56.400 -0.240 0.000 0.884 453 E CB 0.394 30.039 29.700 -0.093 0.000 1.006 453 E HN 0.434 nan 8.360 nan 0.000 0.417 454 Y N 2.700 123.020 120.300 0.034 0.000 2.360 454 Y HA 0.455 5.010 4.550 0.008 0.000 0.337 454 Y C 0.155 176.069 175.900 0.023 0.000 1.039 454 Y CA -0.558 57.554 58.100 0.021 0.000 1.109 454 Y CB 1.315 39.791 38.460 0.027 0.000 1.201 454 Y HN 0.326 nan 8.280 nan 0.000 0.458 455 M N 3.093 122.777 119.600 0.139 0.000 2.518 455 M HA 0.370 4.855 4.480 0.008 0.000 0.300 455 M C -0.838 175.492 176.300 0.049 0.000 1.175 455 M CA -1.364 53.979 55.300 0.072 0.000 0.890 455 M CB 1.997 34.607 32.600 0.016 0.000 1.710 455 M HN 0.425 nan 8.290 nan 0.000 0.453 456 K N 1.234 121.653 120.400 0.033 0.000 2.484 456 K HA 0.184 4.509 4.320 0.008 0.000 0.280 456 K C 1.018 177.603 176.600 -0.025 0.000 1.013 456 K CA 0.861 57.154 56.287 0.010 0.000 1.029 456 K CB -0.047 32.459 32.500 0.011 0.000 0.902 456 K HN 1.023 nan 8.250 nan 0.000 0.481 457 G N 2.155 110.932 108.800 -0.038 0.000 2.176 457 G HA2 -0.253 3.712 3.960 0.008 0.000 0.253 457 G HA3 -0.253 3.712 3.960 0.008 0.000 0.253 457 G C 0.124 174.948 174.900 -0.126 0.000 0.979 457 G CA -0.110 44.940 45.100 -0.082 0.000 0.641 457 G HN 0.530 nan 8.290 nan 0.000 0.530 458 I N 0.660 121.177 120.570 -0.089 0.000 2.509 458 I HA 0.354 4.528 4.170 0.008 0.000 0.293 458 I C 0.160 176.262 176.117 -0.025 0.000 1.020 458 I CA -0.846 60.395 61.300 -0.098 0.000 1.088 458 I CB 1.898 39.832 38.000 -0.109 0.000 1.267 458 I HN 0.014 nan 8.210 nan 0.000 0.430 459 Q N 3.877 123.661 119.800 -0.027 0.000 2.279 459 Q HA 0.545 4.890 4.340 0.008 0.000 0.256 459 Q C 0.427 176.458 176.000 0.051 0.000 0.937 459 Q CA -0.087 55.725 55.803 0.016 0.000 0.933 459 Q CB 1.697 30.432 28.738 -0.005 0.000 1.189 459 Q HN 0.940 nan 8.270 nan 0.000 0.417 460 G N 2.228 111.106 108.800 0.131 0.000 2.698 460 G HA2 -0.247 3.717 3.960 0.008 0.000 0.225 460 G HA3 -0.247 3.717 3.960 0.008 0.000 0.225 460 G C -0.790 174.161 174.900 0.084 0.000 1.345 460 G CA -0.931 44.270 45.100 0.168 0.000 0.871 460 G HN 0.625 nan 8.290 nan 0.000 0.540 461 R N -1.161 119.285 120.500 -0.090 0.000 2.582 461 R HA 0.553 4.898 4.340 0.008 0.000 0.271 461 R C -0.107 176.060 176.300 -0.221 0.000 1.078 461 R CA -0.328 55.542 56.100 -0.384 0.000 1.127 461 R CB 1.078 31.151 30.300 -0.378 0.000 1.038 461 R HN 0.497 nan 8.270 nan 0.000 0.500 462 V N 1.473 121.234 119.914 -0.256 0.000 2.789 462 V HA 0.145 4.270 4.120 0.008 0.000 0.311 462 V C -0.716 175.265 176.094 -0.188 0.000 1.073 462 V CA -1.086 61.121 62.300 -0.155 0.000 0.921 462 V CB 2.229 33.987 31.823 -0.107 0.000 1.009 462 V HN 0.651 nan 8.190 nan 0.000 0.426 463 D N 2.512 122.830 120.400 -0.137 0.000 2.351 463 D HA 0.515 5.159 4.640 0.008 0.000 0.251 463 D C -0.406 175.805 176.300 -0.149 0.000 1.137 463 D CA 0.256 54.154 54.000 -0.170 0.000 0.879 463 D CB 1.797 42.551 40.800 -0.075 0.000 1.181 463 D HN 0.295 nan 8.370 nan 0.000 0.448 464 V N 1.229 120.968 119.914 -0.292 0.000 2.789 464 V HA 0.568 4.693 4.120 0.008 0.000 0.311 464 V C -0.041 175.839 176.094 -0.357 0.000 1.073 464 V CA -0.755 61.387 62.300 -0.263 0.000 0.921 464 V CB 2.282 33.962 31.823 -0.238 0.000 1.009 464 V HN 0.473 nan 8.190 nan 0.000 0.426 465 S N 1.359 117.092 115.700 0.055 0.000 2.599 465 S HA 0.708 5.183 4.470 0.008 0.000 0.294 465 S C -0.870 174.017 174.600 0.479 0.000 1.094 465 S CA -0.600 57.775 58.200 0.291 0.000 0.931 465 S CB 2.258 65.811 63.200 0.589 0.000 1.093 465 S HN 0.773 nan 8.310 nan 0.000 0.488 466 V N 2.887 123.047 119.914 0.409 0.000 2.398 466 V HA 0.522 4.647 4.120 0.008 0.000 0.286 466 V C -1.329 175.117 176.094 0.587 0.000 1.026 466 V CA -0.545 61.984 62.300 0.382 0.000 0.868 466 V CB 0.862 32.520 31.823 -0.276 0.000 0.982 466 V HN 0.892 nan 8.190 nan 0.000 0.443 467 W N 8.495 130.020 121.300 0.374 0.000 2.391 467 W HA 0.555 5.218 4.660 0.006 0.000 0.311 467 W C -0.903 175.851 176.519 0.391 0.000 1.087 467 W CA -0.448 57.075 57.345 0.297 0.000 1.209 467 W CB 1.805 31.379 29.460 0.190 0.000 1.273 467 W HN 0.807 nan 8.180 nan 0.000 0.482 468 Y N 0.000 120.410 120.300 0.184 0.000 2.660 468 Y HA 0.000 4.555 4.550 0.008 0.000 0.201 468 Y CA 0.000 58.206 58.100 0.177 0.000 1.940 468 Y CB 0.000 38.544 38.460 0.140 0.000 1.050 468 Y HN 0.000 nan 8.280 nan 0.000 0.758