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 2zu2_1_B DATA FIRST_RESID 1 DATA SEQUENCE AGLRKMAQPS GFVEKCVVRV CYGNTVLNGL WLGDIVYCPR HVIASNTTSA DATA SEQUENCE IDYDHEYSIM RLHNFSIISG TAFLGVVGAT MHGVTLKIKV SQTNMHTPRH DATA SEQUENCE SFRTLKSGEG FNILACYDGC AQGVFGVNMR TNWTIRGSFI NGACGSPGYN DATA SEQUENCE LKNGEVEFVY MHQIELGSGS HVGSSFDGVM YGGFEDQPNL QVESANQMLT DATA SEQUENCE VNVVAFLYAA ILNGCTWWLK GEKLFVEHYN EWAQANGFTA MNGEDAFSIL DATA SEQUENCE AAKTGVCVER LLHAIQVLNN GFGGKQILGY SSLNDEFSIN EVVKQMFGVN DATA SEQUENCE L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.562 177.584 -0.036 0.000 1.274 1 A CA 0.000 52.004 52.037 -0.055 0.000 0.836 1 A CB 0.000 18.975 19.000 -0.042 0.000 0.831 2 G N -1.152 107.625 108.800 -0.039 0.000 2.629 2 G HA2 0.509 4.457 3.960 -0.020 0.000 0.686 2 G HA3 0.509 4.457 3.960 -0.020 0.000 0.686 2 G C -1.235 173.645 174.900 -0.034 0.000 1.232 2 G CA -0.235 44.853 45.100 -0.021 0.000 0.803 2 G HN 2.073 nan 8.290 nan 0.000 0.638 3 L N 1.430 122.634 121.223 -0.031 0.000 2.528 3 L HA 0.854 5.182 4.340 -0.020 0.000 0.267 3 L C -0.340 176.544 176.870 0.024 0.000 0.961 3 L CA -0.721 54.070 54.840 -0.082 0.000 0.866 3 L CB 1.719 43.619 42.059 -0.265 0.000 1.248 3 L HN 1.043 nan 8.230 nan 0.000 0.404 4 R N 3.190 123.794 120.500 0.172 0.000 2.698 4 R HA 0.382 4.710 4.340 -0.020 0.000 0.275 4 R C -1.043 175.553 176.300 0.493 0.000 1.001 4 R CA -0.873 55.427 56.100 0.334 0.000 0.896 4 R CB 2.137 32.552 30.300 0.191 0.000 1.218 4 R HN 0.522 nan 8.270 nan 0.000 0.462 5 K N 3.620 124.311 120.400 0.485 0.000 2.436 5 K HA 0.091 4.398 4.320 -0.020 0.000 0.282 5 K C -0.812 175.867 176.600 0.132 0.000 1.044 5 K CA 0.816 57.216 56.287 0.187 0.000 1.028 5 K CB 0.365 32.858 32.500 -0.013 0.000 0.919 5 K HN 0.563 nan 8.250 nan 0.000 0.474 6 M N 2.783 122.442 119.600 0.098 0.000 2.644 6 M HA 0.616 5.084 4.480 -0.020 0.000 0.304 6 M C -1.204 175.109 176.300 0.021 0.000 1.215 6 M CA -0.895 54.448 55.300 0.072 0.000 0.871 6 M CB 2.315 34.972 32.600 0.094 0.000 1.740 6 M HN 0.734 nan 8.290 nan 0.000 0.464 7 A N 1.926 124.757 122.820 0.020 0.000 2.356 7 A HA 0.649 4.957 4.320 -0.020 0.000 0.323 7 A C -1.196 176.403 177.584 0.025 0.000 1.119 7 A CA -0.673 51.353 52.037 -0.018 0.000 0.790 7 A CB 1.414 20.403 19.000 -0.017 0.000 1.273 7 A HN 0.807 nan 8.150 nan 0.000 0.452 8 Q N 0.846 120.661 119.800 0.025 0.000 2.354 8 Q HA 0.315 4.643 4.340 -0.020 0.000 0.244 8 Q C -2.219 173.890 176.000 0.182 0.000 0.969 8 Q CA -1.517 54.352 55.803 0.108 0.000 0.885 8 Q CB 0.276 29.100 28.738 0.143 0.000 1.241 8 Q HN 0.444 nan 8.270 nan 0.000 0.461 9 P HA -0.108 nan 4.420 nan 0.000 0.265 9 P C -0.094 177.280 177.300 0.123 0.000 1.187 9 P CA 0.474 63.632 63.100 0.097 0.000 0.766 9 P CB 0.584 32.302 31.700 0.031 0.000 0.820 10 S N 0.804 116.542 115.700 0.064 0.000 2.535 10 S HA 0.071 4.529 4.470 -0.020 0.000 0.214 10 S C 2.050 176.586 174.600 -0.107 0.000 0.980 10 S CA 0.346 58.545 58.200 -0.002 0.000 0.907 10 S CB -0.789 62.456 63.200 0.075 0.000 0.790 10 S HN 0.496 nan 8.310 nan 0.000 0.510 11 G N 2.090 110.800 108.800 -0.151 0.000 2.599 11 G HA2 -0.237 3.711 3.960 -0.020 0.000 0.219 11 G HA3 -0.237 3.711 3.960 -0.020 0.000 0.219 11 G C 1.017 175.783 174.900 -0.223 0.000 1.193 11 G CA 1.303 46.262 45.100 -0.236 0.000 0.778 11 G HN 0.515 nan 8.290 nan 0.000 0.589 12 F N 0.591 120.467 119.950 -0.125 0.000 2.126 12 F HA -0.088 4.427 4.527 -0.021 0.000 0.299 12 F C 2.927 178.646 175.800 -0.137 0.000 1.096 12 F CA 1.013 58.937 58.000 -0.127 0.000 1.255 12 F CB -0.822 38.090 39.000 -0.146 0.000 0.997 12 F HN 0.013 nan 8.300 nan 0.000 0.479 13 V N -0.393 119.497 119.914 -0.040 0.000 2.453 13 V HA -0.211 3.897 4.120 -0.020 0.000 0.247 13 V C 2.067 178.166 176.094 0.007 0.000 1.048 13 V CA 1.616 63.884 62.300 -0.054 0.000 1.049 13 V CB -0.685 30.936 31.823 -0.338 0.000 0.672 13 V HN 0.295 nan 8.190 nan 0.000 0.457 14 E N 0.432 120.618 120.200 -0.025 0.000 2.130 14 E HA -0.264 4.074 4.350 -0.020 0.000 0.196 14 E C 2.007 178.609 176.600 0.004 0.000 0.998 14 E CA 1.276 57.677 56.400 0.001 0.000 0.806 14 E CB -0.203 29.483 29.700 -0.023 0.000 0.738 14 E HN 0.562 nan 8.360 nan 0.000 0.459 15 K N -0.280 120.102 120.400 -0.030 0.000 2.555 15 K HA -0.011 4.297 4.320 -0.020 0.000 0.193 15 K C 1.158 177.776 176.600 0.030 0.000 1.032 15 K CA 0.261 56.516 56.287 -0.054 0.000 1.004 15 K CB 0.180 32.569 32.500 -0.186 0.000 0.804 15 K HN 0.189 nan 8.250 nan 0.000 0.496 16 C N 0.211 119.545 119.300 0.057 0.000 3.070 16 C HA 0.182 4.630 4.460 -0.020 0.000 0.280 16 C C 0.662 175.742 174.990 0.150 0.000 1.264 16 C CA -0.622 58.444 59.018 0.080 0.000 1.690 16 C CB 0.027 27.767 27.740 0.000 0.000 2.049 16 C HN -0.009 nan 8.230 nan 0.000 0.636 17 V N 2.975 122.967 119.914 0.130 0.000 2.530 17 V HA 0.487 4.595 4.120 -0.020 0.000 0.282 17 V C 0.181 176.355 176.094 0.133 0.000 1.048 17 V CA 0.220 62.597 62.300 0.128 0.000 0.997 17 V CB 0.863 32.749 31.823 0.105 0.000 0.987 17 V HN 0.310 nan 8.190 nan 0.000 0.477 18 V N 2.585 122.564 119.914 0.110 0.000 3.102 18 V HA 0.683 4.791 4.120 -0.020 0.000 0.312 18 V C -0.396 175.716 176.094 0.030 0.000 1.135 18 V CA -1.336 60.997 62.300 0.054 0.000 1.022 18 V CB 2.023 33.843 31.823 -0.004 0.000 1.056 18 V HN 0.814 nan 8.190 nan 0.000 0.436 19 R N 1.265 121.766 120.500 0.001 0.000 2.207 19 R HA 0.712 5.040 4.340 -0.020 0.000 0.334 19 R C -1.539 174.776 176.300 0.025 0.000 1.013 19 R CA -0.347 55.764 56.100 0.019 0.000 0.858 19 R CB 1.410 31.715 30.300 0.008 0.000 1.094 19 R HN 0.749 nan 8.270 nan 0.000 0.457 20 V N 5.469 125.416 119.914 0.056 0.000 2.384 20 V HA 0.313 4.421 4.120 -0.020 0.000 0.287 20 V C -0.364 175.822 176.094 0.153 0.000 1.020 20 V CA -0.787 61.574 62.300 0.102 0.000 0.850 20 V CB 1.255 33.133 31.823 0.092 0.000 0.987 20 V HN 0.877 nan 8.190 nan 0.000 0.436 21 C N 6.267 125.689 119.300 0.203 0.000 2.441 21 C HA 0.749 5.197 4.460 -0.020 0.000 0.318 21 C C -1.108 173.997 174.990 0.192 0.000 1.222 21 C CA -0.668 58.452 59.018 0.170 0.000 1.474 21 C CB 0.822 28.630 27.740 0.113 0.000 2.125 21 C HN 0.900 nan 8.230 nan 0.000 0.479 22 Y N 6.074 126.344 120.300 -0.050 0.000 2.327 22 Y HA 0.566 5.104 4.550 -0.021 0.000 0.325 22 Y C 0.646 176.434 175.900 -0.187 0.000 0.999 22 Y CA 1.200 59.127 58.100 -0.288 0.000 1.195 22 Y CB 1.272 39.422 38.460 -0.516 0.000 1.132 22 Y HN 1.357 nan 8.280 nan 0.000 0.455 23 G N 4.821 113.309 108.800 -0.521 0.000 2.602 23 G HA2 -0.423 3.525 3.960 -0.020 0.000 0.310 23 G HA3 -0.423 3.525 3.960 -0.020 0.000 0.310 23 G C 0.623 175.458 174.900 -0.108 0.000 1.183 23 G CA 0.890 45.803 45.100 -0.311 0.000 0.979 23 G HN 0.754 nan 8.290 nan 0.000 0.545 24 N N 0.512 119.192 118.700 -0.034 0.000 2.236 24 N HA 0.225 4.952 4.740 -0.020 0.000 0.196 24 N C -0.124 175.413 175.510 0.044 0.000 1.114 24 N CA 0.455 53.509 53.050 0.007 0.000 0.859 24 N CB 0.551 39.045 38.487 0.012 0.000 0.982 24 N HN 0.424 nan 8.380 nan 0.000 0.493 25 T N 1.475 116.069 114.554 0.067 0.000 2.771 25 T HA 0.341 4.679 4.350 -0.020 0.000 0.291 25 T C -0.163 174.595 174.700 0.097 0.000 0.954 25 T CA -0.189 61.968 62.100 0.095 0.000 1.045 25 T CB 2.092 71.032 68.868 0.120 0.000 0.917 25 T HN -0.255 nan 8.240 nan 0.000 0.484 26 V N 5.695 125.666 119.914 0.095 0.000 2.531 26 V HA 0.705 4.813 4.120 -0.020 0.000 0.301 26 V C -0.574 175.573 176.094 0.088 0.000 1.034 26 V CA -0.861 61.495 62.300 0.093 0.000 0.865 26 V CB 1.116 32.992 31.823 0.089 0.000 0.995 26 V HN 0.782 nan 8.190 nan 0.000 0.424 27 L N 2.601 123.868 121.223 0.072 0.000 2.656 27 L HA 0.760 5.088 4.340 -0.020 0.000 0.252 27 L C -0.705 176.188 176.870 0.040 0.000 1.129 27 L CA -0.899 53.969 54.840 0.047 0.000 0.962 27 L CB 1.300 43.363 42.059 0.006 0.000 1.565 27 L HN 0.358 nan 8.230 nan 0.000 0.389 28 N N -0.360 118.352 118.700 0.021 0.000 2.487 28 N HA 0.725 5.452 4.740 -0.020 0.000 0.292 28 N C -0.554 174.986 175.510 0.049 0.000 1.108 28 N CA 0.037 53.109 53.050 0.037 0.000 0.956 28 N CB 1.917 40.423 38.487 0.032 0.000 1.176 28 N HN 1.017 nan 8.380 nan 0.000 0.484 29 G N 0.004 108.846 108.800 0.070 0.000 2.605 29 G HA2 0.578 4.526 3.960 -0.020 0.000 0.296 29 G HA3 0.578 4.526 3.960 -0.020 0.000 0.296 29 G C -1.400 173.584 174.900 0.141 0.000 1.304 29 G CA -0.550 44.606 45.100 0.094 0.000 0.941 29 G HN 0.414 nan 8.290 nan 0.000 0.475 30 L N 1.049 122.392 121.223 0.199 0.000 2.319 30 L HA 0.516 4.844 4.340 -0.020 0.000 0.281 30 L C -1.324 175.696 176.870 0.251 0.000 1.005 30 L CA -1.031 53.905 54.840 0.160 0.000 0.828 30 L CB 1.352 43.443 42.059 0.054 0.000 1.227 30 L HN 0.636 nan 8.230 nan 0.000 0.415 31 W N 8.012 129.305 121.300 -0.013 0.000 2.311 31 W HA 0.546 5.194 4.660 -0.021 0.000 0.317 31 W C -1.772 174.721 176.519 -0.044 0.000 1.065 31 W CA -1.056 56.286 57.345 -0.006 0.000 1.364 31 W CB 0.588 30.045 29.460 -0.005 0.000 1.233 31 W HN 0.257 nan 8.180 nan 0.000 0.409 32 L N 7.726 129.008 121.223 0.099 0.000 2.381 32 L HA 0.668 4.995 4.340 -0.020 0.000 0.274 32 L C 1.040 177.914 176.870 0.007 0.000 0.988 32 L CA -0.369 54.399 54.840 -0.121 0.000 0.824 32 L CB 1.527 43.462 42.059 -0.207 0.000 1.263 32 L HN 0.766 nan 8.230 nan 0.000 0.410 33 G N 3.057 111.795 108.800 -0.102 0.000 2.583 33 G HA2 -0.350 3.598 3.960 -0.020 0.000 0.292 33 G HA3 -0.350 3.598 3.960 -0.020 0.000 0.292 33 G C 0.145 175.082 174.900 0.062 0.000 1.203 33 G CA 0.571 45.668 45.100 -0.005 0.000 0.987 33 G HN 0.916 nan 8.290 nan 0.000 0.554 34 D N 0.451 120.938 120.400 0.145 0.000 2.525 34 D HA 0.430 5.058 4.640 -0.020 0.000 0.229 34 D C 0.593 176.996 176.300 0.171 0.000 1.202 34 D CA -0.104 54.032 54.000 0.226 0.000 0.828 34 D CB -0.172 40.710 40.800 0.135 0.000 1.008 34 D HN 0.653 nan 8.370 nan 0.000 0.493 35 I N -0.042 120.633 120.570 0.175 0.000 2.545 35 I HA 0.347 4.505 4.170 -0.020 0.000 0.292 35 I C -0.770 175.364 176.117 0.028 0.000 1.040 35 I CA -1.376 59.905 61.300 -0.031 0.000 1.068 35 I CB 2.790 40.637 38.000 -0.256 0.000 1.251 35 I HN -0.284 nan 8.210 nan 0.000 0.424 36 V N 6.173 126.002 119.914 -0.142 0.000 2.378 36 V HA 0.346 4.454 4.120 -0.020 0.000 0.288 36 V C -0.943 175.053 176.094 -0.163 0.000 1.016 36 V CA -0.601 61.667 62.300 -0.053 0.000 0.840 36 V CB 1.119 32.859 31.823 -0.138 0.000 0.994 36 V HN 0.391 nan 8.190 nan 0.000 0.431 37 Y N 4.061 124.383 120.300 0.035 0.000 2.323 37 Y HA 0.669 5.207 4.550 -0.020 0.000 0.331 37 Y C 0.561 176.486 175.900 0.041 0.000 1.092 37 Y CA -0.531 57.603 58.100 0.056 0.000 1.150 37 Y CB 1.543 40.129 38.460 0.210 0.000 1.200 37 Y HN 0.871 nan 8.280 nan 0.000 0.472 38 C N 1.818 121.181 119.300 0.105 0.000 3.321 38 C HA 0.659 5.107 4.460 -0.020 0.000 0.329 38 C C -3.109 171.839 174.990 -0.071 0.000 1.394 38 C CA -2.693 56.334 59.018 0.015 0.000 1.291 38 C CB 1.663 29.401 27.740 -0.003 0.000 1.606 38 C HN 0.520 nan 8.230 nan 0.000 0.463 39 P HA 0.251 nan 4.420 nan 0.000 0.268 39 P C 0.673 177.837 177.300 -0.226 0.000 1.204 39 P CA 0.054 63.019 63.100 -0.226 0.000 0.768 39 P CB 0.477 31.963 31.700 -0.357 0.000 0.842 40 R N 4.081 124.472 120.500 -0.180 0.000 2.237 40 R HA -0.148 4.180 4.340 -0.020 0.000 0.219 40 R C 1.532 177.809 176.300 -0.038 0.000 1.080 40 R CA 1.236 57.251 56.100 -0.142 0.000 0.995 40 R CB -0.905 29.238 30.300 -0.263 0.000 0.875 40 R HN 0.602 nan 8.270 nan 0.000 0.462 41 H N 0.370 119.442 119.070 0.003 0.000 2.562 41 H HA 0.074 4.619 4.556 -0.019 0.000 0.272 41 H C 1.141 176.525 175.328 0.094 0.000 1.019 41 H CA 0.662 56.810 56.048 0.168 0.000 1.160 41 H CB 0.013 29.877 29.762 0.170 0.000 1.334 41 H HN 0.114 nan 8.280 nan 0.000 0.611 42 V N 1.990 121.821 119.914 -0.139 0.000 2.759 42 V HA -0.206 3.902 4.120 -0.020 0.000 0.256 42 V C 2.502 178.560 176.094 -0.059 0.000 1.080 42 V CA 1.683 63.944 62.300 -0.064 0.000 1.101 42 V CB -0.605 31.220 31.823 0.003 0.000 0.698 42 V HN 0.628 nan 8.190 nan 0.000 0.477 43 I N -1.458 119.016 120.570 -0.160 0.000 3.956 43 I HA 0.526 4.683 4.170 -0.020 0.000 0.333 43 I C 1.056 177.095 176.117 -0.130 0.000 1.302 43 I CA -0.282 60.752 61.300 -0.443 0.000 1.122 43 I CB -0.227 37.371 38.000 -0.669 0.000 1.013 43 I HN 0.055 nan 8.210 nan 0.000 0.405 44 A N 1.845 124.690 122.820 0.042 0.000 2.520 44 A HA 0.263 4.571 4.320 -0.020 0.000 0.245 44 A C 1.518 179.116 177.584 0.024 0.000 1.072 44 A CA 0.467 52.523 52.037 0.032 0.000 0.761 44 A CB 0.236 19.295 19.000 0.098 0.000 1.004 44 A HN 0.599 nan 8.150 nan 0.000 0.499 45 S N 1.552 117.248 115.700 -0.007 0.000 2.522 45 S HA 0.036 4.494 4.470 -0.020 0.000 0.227 45 S C 0.527 175.136 174.600 0.016 0.000 0.986 45 S CA 0.666 58.875 58.200 0.016 0.000 0.929 45 S CB -0.405 62.800 63.200 0.008 0.000 0.769 45 S HN 0.911 nan 8.310 nan 0.000 0.529 46 N N -0.962 117.741 118.700 0.005 0.000 2.825 46 N HA 0.400 5.128 4.740 -0.020 0.000 0.253 46 N C -1.319 174.195 175.510 0.007 0.000 1.426 46 N CA -0.404 52.650 53.050 0.007 0.000 0.851 46 N CB 1.307 39.791 38.487 -0.006 0.000 1.470 46 N HN -0.125 nan 8.380 nan 0.000 0.517 47 T N -0.155 114.404 114.554 0.009 0.000 3.516 47 T HA 0.297 4.635 4.350 -0.020 0.000 0.300 47 T C -0.236 174.463 174.700 -0.002 0.000 0.995 47 T CA -0.133 61.969 62.100 0.004 0.000 0.982 47 T CB 0.111 68.991 68.868 0.021 0.000 1.199 47 T HN 0.586 nan 8.240 nan 0.000 0.481 48 T N 0.245 114.796 114.554 -0.006 0.000 2.992 48 T HA 0.253 4.591 4.350 -0.020 0.000 0.255 48 T C 0.719 175.413 174.700 -0.010 0.000 0.938 48 T CA 0.011 62.109 62.100 -0.004 0.000 0.895 48 T CB 0.668 69.536 68.868 0.000 0.000 1.221 48 T HN 0.198 nan 8.240 nan 0.000 0.512 49 S N 1.141 116.830 115.700 -0.019 0.000 2.689 49 S HA 0.786 5.244 4.470 -0.020 0.000 0.306 49 S C -0.115 174.462 174.600 -0.038 0.000 1.104 49 S CA -0.872 57.313 58.200 -0.024 0.000 0.973 49 S CB 1.557 64.742 63.200 -0.026 0.000 1.121 49 S HN 0.490 nan 8.310 nan 0.000 0.523 50 A N 1.327 124.126 122.820 -0.036 0.000 2.511 50 A HA 0.423 4.731 4.320 -0.020 0.000 0.242 50 A C -0.235 177.295 177.584 -0.090 0.000 1.069 50 A CA 0.045 52.055 52.037 -0.044 0.000 0.763 50 A CB -0.565 18.418 19.000 -0.028 0.000 1.001 50 A HN 0.688 nan 8.150 nan 0.000 0.498 51 I N 2.030 122.508 120.570 -0.154 0.000 2.359 51 I HA 0.181 4.338 4.170 -0.020 0.000 0.294 51 I C -0.107 175.810 176.117 -0.332 0.000 0.987 51 I CA -0.436 60.667 61.300 -0.328 0.000 1.225 51 I CB 1.645 39.246 38.000 -0.665 0.000 1.366 51 I HN 0.607 nan 8.210 nan 0.000 0.466 52 D N 6.012 126.277 120.400 -0.226 0.000 2.479 52 D HA 0.093 4.721 4.640 -0.020 0.000 0.218 52 D C 0.565 176.819 176.300 -0.076 0.000 1.131 52 D CA -0.242 53.708 54.000 -0.083 0.000 0.916 52 D CB 0.493 41.293 40.800 -0.000 0.000 1.022 52 D HN 0.367 nan 8.370 nan 0.000 0.515 53 Y N 1.447 121.774 120.300 0.045 0.000 2.333 53 Y HA -0.149 4.388 4.550 -0.021 0.000 0.290 53 Y C 2.015 177.948 175.900 0.056 0.000 1.144 53 Y CA 0.829 58.951 58.100 0.037 0.000 1.228 53 Y CB 0.123 38.585 38.460 0.004 0.000 0.985 53 Y HN 0.393 nan 8.280 nan 0.000 0.542 54 D N -1.261 119.249 120.400 0.182 0.000 2.117 54 D HA -0.209 4.418 4.640 -0.020 0.000 0.197 54 D C 1.866 178.271 176.300 0.175 0.000 0.987 54 D CA 1.783 55.868 54.000 0.143 0.000 0.829 54 D CB -0.400 40.458 40.800 0.095 0.000 0.961 54 D HN 0.462 nan 8.370 nan 0.000 0.460 55 H N 1.012 120.116 119.070 0.056 0.000 2.363 55 H HA -0.067 4.477 4.556 -0.021 0.000 0.301 55 H C 1.885 177.235 175.328 0.036 0.000 1.074 55 H CA 1.755 57.823 56.048 0.033 0.000 1.354 55 H CB 0.089 29.848 29.762 -0.004 0.000 1.397 55 H HN -0.118 nan 8.280 nan 0.000 0.516 56 E N -0.296 119.861 120.200 -0.071 0.000 2.058 56 E HA -0.227 4.111 4.350 -0.020 0.000 0.194 56 E C 2.037 178.594 176.600 -0.071 0.000 0.997 56 E CA 1.545 57.867 56.400 -0.129 0.000 0.801 56 E CB -0.661 29.014 29.700 -0.040 0.000 0.746 56 E HN 0.667 nan 8.360 nan 0.000 0.450 57 Y N 0.402 120.663 120.300 -0.064 0.000 2.293 57 Y HA -0.194 4.344 4.550 -0.021 0.000 0.291 57 Y C 2.378 178.237 175.900 -0.068 0.000 1.137 57 Y CA 1.814 59.881 58.100 -0.054 0.000 1.202 57 Y CB -0.279 38.171 38.460 -0.017 0.000 0.990 57 Y HN 0.178 nan 8.280 nan 0.000 0.537 58 S N 0.401 116.095 115.700 -0.010 0.000 2.402 58 S HA -0.184 4.274 4.470 -0.020 0.000 0.229 58 S C 1.698 176.203 174.600 -0.158 0.000 1.021 58 S CA 1.251 59.410 58.200 -0.069 0.000 0.974 58 S CB -1.167 62.046 63.200 0.023 0.000 0.800 58 S HN 0.654 nan 8.310 nan 0.000 0.484 59 I N -1.482 118.955 120.570 -0.223 0.000 3.883 59 I HA 0.384 4.541 4.170 -0.020 0.000 0.326 59 I C 0.858 176.883 176.117 -0.152 0.000 1.283 59 I CA -0.527 60.659 61.300 -0.190 0.000 1.161 59 I CB -0.227 37.619 38.000 -0.255 0.000 1.012 59 I HN 0.213 nan 8.210 nan 0.000 0.421 60 M N 2.966 122.445 119.600 -0.201 0.000 2.260 60 M HA 0.172 4.640 4.480 -0.020 0.000 0.348 60 M C -0.552 175.691 176.300 -0.095 0.000 1.342 60 M CA 0.744 55.947 55.300 -0.162 0.000 1.040 60 M CB 0.353 32.775 32.600 -0.297 0.000 1.810 60 M HN 0.283 nan 8.290 nan 0.000 0.453 61 R N 5.484 125.966 120.500 -0.029 0.000 2.337 61 R HA 0.319 4.647 4.340 -0.020 0.000 0.319 61 R C 0.669 176.881 176.300 -0.146 0.000 0.954 61 R CA -0.549 55.473 56.100 -0.131 0.000 0.840 61 R CB 1.094 31.218 30.300 -0.294 0.000 1.164 61 R HN 0.886 nan 8.270 nan 0.000 0.472 62 L N 3.022 124.267 121.223 0.037 0.000 2.189 62 L HA -0.248 4.080 4.340 -0.020 0.000 0.214 62 L C 2.320 179.265 176.870 0.124 0.000 1.097 62 L CA 1.284 56.248 54.840 0.208 0.000 0.764 62 L CB -0.557 41.613 42.059 0.185 0.000 0.900 62 L HN 0.736 nan 8.230 nan 0.000 0.436 63 H N -1.387 117.709 119.070 0.044 0.000 2.545 63 H HA -0.047 4.497 4.556 -0.020 0.000 0.282 63 H C 1.163 176.436 175.328 -0.092 0.000 1.020 63 H CA 0.717 56.758 56.048 -0.012 0.000 1.243 63 H CB -0.375 29.361 29.762 -0.042 0.000 1.377 63 H HN 0.409 nan 8.280 nan 0.000 0.581 64 N N 0.407 118.768 118.700 -0.565 0.000 2.463 64 N HA -0.018 4.710 4.740 -0.020 0.000 0.181 64 N C -0.291 174.882 175.510 -0.562 0.000 1.078 64 N CA 0.108 52.722 53.050 -0.727 0.000 0.902 64 N CB -0.046 37.601 38.487 -1.400 0.000 0.970 64 N HN 0.131 nan 8.380 nan 0.000 0.451 65 F N 0.476 120.337 119.950 -0.148 0.000 2.389 65 F HA 0.242 4.757 4.527 -0.021 0.000 0.337 65 F C 0.885 176.685 175.800 -0.000 0.000 1.112 65 F CA -0.401 57.603 58.000 0.007 0.000 1.192 65 F CB 1.234 40.279 39.000 0.076 0.000 1.185 65 F HN -0.340 nan 8.300 nan 0.000 0.552 66 S N 4.197 120.073 115.700 0.295 0.000 2.736 66 S HA 0.664 5.122 4.470 -0.020 0.000 0.285 66 S C -1.126 173.599 174.600 0.208 0.000 1.163 66 S CA -0.542 57.797 58.200 0.231 0.000 1.025 66 S CB 0.146 63.466 63.200 0.200 0.000 1.030 66 S HN 0.461 nan 8.310 nan 0.000 0.486 67 I N 5.783 126.442 120.570 0.148 0.000 2.418 67 I HA 0.518 4.676 4.170 -0.020 0.000 0.287 67 I C -0.785 175.282 176.117 -0.083 0.000 1.008 67 I CA -0.683 60.616 61.300 -0.001 0.000 1.104 67 I CB 1.760 39.685 38.000 -0.126 0.000 1.264 67 I HN 0.515 nan 8.210 nan 0.000 0.438 68 I N 4.545 125.023 120.570 -0.154 0.000 2.433 68 I HA 0.295 4.453 4.170 -0.020 0.000 0.292 68 I C -0.067 175.928 176.117 -0.203 0.000 1.001 68 I CA -0.440 60.683 61.300 -0.294 0.000 1.119 68 I CB 2.147 39.920 38.000 -0.378 0.000 1.289 68 I HN 0.459 nan 8.210 nan 0.000 0.438 69 S N 4.528 120.110 115.700 -0.196 0.000 2.669 69 S HA 0.689 5.147 4.470 -0.020 0.000 0.315 69 S C 0.414 174.999 174.600 -0.025 0.000 1.106 69 S CA 0.357 58.530 58.200 -0.045 0.000 1.107 69 S CB 0.590 63.822 63.200 0.053 0.000 0.990 69 S HN 1.112 nan 8.310 nan 0.000 0.471 70 G N 3.988 112.777 108.800 -0.017 0.000 2.687 70 G HA2 -0.305 3.643 3.960 -0.020 0.000 0.303 70 G HA3 -0.305 3.643 3.960 -0.020 0.000 0.303 70 G C 0.763 175.615 174.900 -0.080 0.000 1.209 70 G CA 0.700 45.789 45.100 -0.019 0.000 0.968 70 G HN 1.270 nan 8.290 nan 0.000 0.549 71 T N 0.812 115.315 114.554 -0.085 0.000 3.170 71 T HA 0.682 5.020 4.350 -0.020 0.000 0.288 71 T C 0.413 174.997 174.700 -0.194 0.000 0.992 71 T CA 1.411 63.429 62.100 -0.136 0.000 0.909 71 T CB -0.587 68.251 68.868 -0.051 0.000 1.133 71 T HN 1.721 nan 8.240 nan 0.000 0.530 72 A N 0.815 123.524 122.820 -0.185 0.000 2.324 72 A HA 0.774 5.082 4.320 -0.020 0.000 0.330 72 A C -0.917 176.505 177.584 -0.271 0.000 1.165 72 A CA -0.530 51.428 52.037 -0.133 0.000 0.813 72 A CB 0.550 19.549 19.000 -0.002 0.000 1.197 72 A HN 0.408 nan 8.150 nan 0.000 0.484 73 F N 1.144 121.072 119.950 -0.036 0.000 2.385 73 F HA 0.501 5.016 4.527 -0.020 0.000 0.336 73 F C 0.086 175.822 175.800 -0.108 0.000 1.100 73 F CA -0.322 57.638 58.000 -0.066 0.000 1.116 73 F CB 1.266 40.245 39.000 -0.035 0.000 1.166 73 F HN 0.265 nan 8.300 nan 0.000 0.511 74 L N 1.885 123.105 121.223 -0.006 0.000 2.334 74 L HA 0.583 4.911 4.340 -0.020 0.000 0.275 74 L C 0.446 177.291 176.870 -0.041 0.000 1.036 74 L CA -0.523 54.237 54.840 -0.133 0.000 0.807 74 L CB 1.405 43.227 42.059 -0.396 0.000 1.231 74 L HN 0.669 nan 8.230 nan 0.000 0.438 75 G N 1.975 110.752 108.800 -0.039 0.000 2.329 75 G HA2 0.504 4.452 3.960 -0.020 0.000 0.309 75 G HA3 0.504 4.452 3.960 -0.020 0.000 0.309 75 G C -0.686 174.192 174.900 -0.037 0.000 1.110 75 G CA -0.337 44.755 45.100 -0.014 0.000 0.923 75 G HN 0.341 nan 8.290 nan 0.000 0.430 76 V N 3.258 123.154 119.914 -0.030 0.000 2.530 76 V HA 0.145 4.253 4.120 -0.020 0.000 0.282 76 V C 1.337 177.419 176.094 -0.019 0.000 1.048 76 V CA 0.046 62.313 62.300 -0.055 0.000 0.997 76 V CB 1.340 33.131 31.823 -0.052 0.000 0.987 76 V HN 0.755 nan 8.190 nan 0.000 0.477 77 V N 1.641 121.538 119.914 -0.029 0.000 3.612 77 V HA 0.759 4.867 4.120 -0.020 0.000 0.268 77 V C 0.648 176.738 176.094 -0.005 0.000 1.365 77 V CA 0.768 63.064 62.300 -0.007 0.000 1.044 77 V CB 0.176 31.998 31.823 -0.002 0.000 0.820 77 V HN 0.968 nan 8.190 nan 0.000 0.444 78 G N -0.889 107.895 108.800 -0.026 0.000 2.506 78 G HA2 0.817 4.765 3.960 -0.020 0.000 0.292 78 G HA3 0.817 4.765 3.960 -0.020 0.000 0.292 78 G C -1.622 173.253 174.900 -0.041 0.000 1.425 78 G CA -0.102 44.990 45.100 -0.013 0.000 0.788 78 G HN 1.246 nan 8.290 nan 0.000 0.490 79 A N -0.287 122.537 122.820 0.007 0.000 2.532 79 A HA 0.915 5.222 4.320 -0.020 0.000 0.296 79 A C -0.337 177.347 177.584 0.167 0.000 1.058 79 A CA 0.235 52.286 52.037 0.023 0.000 0.729 79 A CB 1.372 20.366 19.000 -0.011 0.000 1.285 79 A HN 2.070 nan 8.150 nan 0.000 0.396 80 T N -0.553 114.092 114.554 0.151 0.000 2.907 80 T HA 0.739 5.077 4.350 -0.020 0.000 0.292 80 T C -0.230 174.460 174.700 -0.015 0.000 1.043 80 T CA -0.583 61.584 62.100 0.111 0.000 1.003 80 T CB 1.599 70.514 68.868 0.079 0.000 1.084 80 T HN 0.917 nan 8.240 nan 0.000 0.483 81 M N 2.801 122.162 119.600 -0.400 0.000 2.238 81 M HA 0.392 4.860 4.480 -0.020 0.000 0.350 81 M C -1.283 174.647 176.300 -0.617 0.000 1.138 81 M CA -0.515 54.544 55.300 -0.401 0.000 1.040 81 M CB 0.752 33.019 32.600 -0.555 0.000 1.639 81 M HN 0.754 nan 8.290 nan 0.000 0.451 82 H N 4.146 123.107 119.070 -0.183 0.000 2.970 82 H HA 0.346 4.890 4.556 -0.021 0.000 0.315 82 H C 0.561 175.788 175.328 -0.169 0.000 0.992 82 H CA 0.230 56.184 56.048 -0.157 0.000 1.363 82 H CB 1.090 30.782 29.762 -0.115 0.000 1.532 82 H HN 1.057 nan 8.280 nan 0.000 0.514 83 G N 1.640 110.370 108.800 -0.116 0.000 2.611 83 G HA2 -0.373 3.575 3.960 -0.020 0.000 0.301 83 G HA3 -0.373 3.575 3.960 -0.020 0.000 0.301 83 G C 0.935 175.717 174.900 -0.197 0.000 1.233 83 G CA 0.882 45.895 45.100 -0.144 0.000 0.993 83 G HN 0.738 nan 8.290 nan 0.000 0.553 84 V N -0.593 119.200 119.914 -0.202 0.000 3.331 84 V HA 0.580 4.688 4.120 -0.020 0.000 0.332 84 V C 0.912 176.879 176.094 -0.212 0.000 1.341 84 V CA 1.246 63.396 62.300 -0.251 0.000 1.218 84 V CB -0.802 30.894 31.823 -0.212 0.000 1.152 84 V HN 1.653 nan 8.190 nan 0.000 0.445 85 T N -1.435 113.025 114.554 -0.156 0.000 2.924 85 T HA 0.775 5.113 4.350 -0.020 0.000 0.291 85 T C -1.089 173.586 174.700 -0.043 0.000 1.045 85 T CA -0.747 61.292 62.100 -0.101 0.000 1.015 85 T CB 2.537 71.365 68.868 -0.067 0.000 1.103 85 T HN 0.160 nan 8.240 nan 0.000 0.496 86 L N 1.145 122.353 121.223 -0.025 0.000 2.346 86 L HA 0.608 4.936 4.340 -0.020 0.000 0.276 86 L C -0.607 176.238 176.870 -0.042 0.000 1.006 86 L CA -0.567 54.273 54.840 -0.000 0.000 0.817 86 L CB 1.745 43.803 42.059 -0.001 0.000 1.272 86 L HN 0.754 nan 8.230 nan 0.000 0.421 87 K N 6.257 126.632 120.400 -0.043 0.000 2.389 87 K HA 0.520 4.828 4.320 -0.020 0.000 0.261 87 K C -1.097 175.378 176.600 -0.207 0.000 1.014 87 K CA -0.249 55.888 56.287 -0.250 0.000 0.920 87 K CB 1.143 33.470 32.500 -0.287 0.000 1.149 87 K HN 0.492 nan 8.250 nan 0.000 0.444 88 I N 3.213 123.614 120.570 -0.281 0.000 2.304 88 I HA 0.166 4.324 4.170 -0.020 0.000 0.291 88 I C 0.034 176.016 176.117 -0.224 0.000 1.018 88 I CA -0.842 60.289 61.300 -0.282 0.000 1.260 88 I CB 0.902 38.647 38.000 -0.425 0.000 1.390 88 I HN 0.265 nan 8.210 nan 0.000 0.475 89 K N 6.738 127.046 120.400 -0.154 0.000 2.297 89 K HA 0.448 4.756 4.320 -0.020 0.000 0.286 89 K C -0.623 175.926 176.600 -0.085 0.000 1.053 89 K CA -0.344 55.887 56.287 -0.093 0.000 0.940 89 K CB 0.845 33.315 32.500 -0.050 0.000 1.019 89 K HN 0.478 nan 8.250 nan 0.000 0.475 90 V N 0.587 120.470 119.914 -0.052 0.000 3.046 90 V HA 0.446 4.553 4.120 -0.020 0.000 0.316 90 V C 0.710 176.815 176.094 0.019 0.000 1.104 90 V CA -0.643 61.627 62.300 -0.051 0.000 1.006 90 V CB 1.832 33.576 31.823 -0.131 0.000 1.058 90 V HN 0.712 nan 8.190 nan 0.000 0.440 91 S N 0.177 115.888 115.700 0.020 0.000 2.406 91 S HA -0.016 4.442 4.470 -0.020 0.000 0.228 91 S C 0.698 175.357 174.600 0.099 0.000 1.020 91 S CA 0.946 59.175 58.200 0.049 0.000 0.965 91 S CB -0.329 62.893 63.200 0.036 0.000 0.798 91 S HN 0.886 nan 8.310 nan 0.000 0.488 92 Q N 1.545 121.429 119.800 0.140 0.000 2.288 92 Q HA 0.394 4.722 4.340 -0.020 0.000 0.254 92 Q C -0.431 175.847 176.000 0.462 0.000 0.932 92 Q CA 0.333 56.304 55.803 0.279 0.000 0.902 92 Q CB 0.780 29.710 28.738 0.321 0.000 1.203 92 Q HN -0.005 nan 8.270 nan 0.000 0.415 93 T N 2.313 117.050 114.554 0.305 0.000 2.767 93 T HA 0.226 4.564 4.350 -0.020 0.000 0.284 93 T C -0.110 174.508 174.700 -0.137 0.000 0.973 93 T CA -0.706 61.472 62.100 0.131 0.000 0.996 93 T CB 0.441 69.328 68.868 0.032 0.000 0.927 93 T HN 0.421 nan 8.240 nan 0.000 0.456 94 N N 3.664 121.918 118.700 -0.744 0.000 2.406 94 N HA 0.016 4.743 4.740 -0.020 0.000 0.265 94 N C 1.445 176.618 175.510 -0.562 0.000 1.203 94 N CA -0.372 51.901 53.050 -1.295 0.000 0.945 94 N CB 0.332 37.690 38.487 -1.881 0.000 1.165 94 N HN 0.724 nan 8.380 nan 0.000 0.485 95 M N 2.102 121.459 119.600 -0.406 0.000 2.539 95 M HA -0.051 4.417 4.480 -0.020 0.000 0.261 95 M C -0.017 176.050 176.300 -0.388 0.000 1.069 95 M CA 1.376 56.474 55.300 -0.337 0.000 1.081 95 M CB -0.080 32.322 32.600 -0.329 0.000 1.412 95 M HN 0.327 nan 8.290 nan 0.000 0.482 96 H N 0.861 119.806 119.070 -0.209 0.000 2.517 96 H HA 0.247 4.791 4.556 -0.020 0.000 0.282 96 H C -0.019 175.233 175.328 -0.127 0.000 1.023 96 H CA 0.111 56.085 56.048 -0.123 0.000 1.169 96 H CB -0.085 29.620 29.762 -0.094 0.000 1.454 96 H HN 0.312 nan 8.280 nan 0.000 0.556 97 T N 5.715 120.195 114.554 -0.124 0.000 2.792 97 T HA 0.048 4.386 4.350 -0.020 0.000 0.286 97 T C -1.785 172.898 174.700 -0.028 0.000 0.970 97 T CA -0.749 61.277 62.100 -0.123 0.000 1.187 97 T CB 1.011 69.792 68.868 -0.145 0.000 0.915 97 T HN 0.315 nan 8.240 nan 0.000 0.529 98 P HA 0.246 nan 4.420 nan 0.000 0.276 98 P C -0.210 177.101 177.300 0.018 0.000 1.261 98 P CA -0.826 62.234 63.100 -0.067 0.000 0.800 98 P CB 0.882 32.467 31.700 -0.192 0.000 1.066 99 R N 1.564 122.002 120.500 -0.103 0.000 2.489 99 R HA 0.198 4.526 4.340 -0.020 0.000 0.287 99 R C 0.690 176.944 176.300 -0.076 0.000 1.053 99 R CA 0.323 56.366 56.100 -0.094 0.000 1.036 99 R CB -0.144 30.063 30.300 -0.155 0.000 0.966 99 R HN 0.782 nan 8.270 nan 0.000 0.432 100 H N -1.350 117.598 119.070 -0.204 0.000 2.948 100 H HA 0.495 5.039 4.556 -0.020 0.000 0.315 100 H C -1.388 173.761 175.328 -0.298 0.000 1.360 100 H CA -0.969 54.919 56.048 -0.266 0.000 1.125 100 H CB 1.588 31.229 29.762 -0.202 0.000 1.844 100 H HN 0.637 nan 8.280 nan 0.000 0.529 101 S N -0.002 115.489 115.700 -0.348 0.000 2.625 101 S HA 0.698 5.156 4.470 -0.020 0.000 0.271 101 S C -1.698 172.664 174.600 -0.396 0.000 1.161 101 S CA -0.903 57.086 58.200 -0.351 0.000 0.820 101 S CB 1.717 64.818 63.200 -0.165 0.000 1.137 101 S HN 0.395 nan 8.310 nan 0.000 0.470 102 F N 0.638 120.631 119.950 0.071 0.000 2.482 102 F HA 0.762 5.277 4.527 -0.021 0.000 0.331 102 F C 0.511 176.368 175.800 0.096 0.000 1.115 102 F CA -0.613 57.451 58.000 0.107 0.000 0.955 102 F CB 2.050 41.098 39.000 0.080 0.000 1.136 102 F HN 0.696 nan 8.300 nan 0.000 0.452 103 R N 0.529 121.206 120.500 0.295 0.000 2.771 103 R HA 0.628 4.956 4.340 -0.020 0.000 0.274 103 R C -1.449 174.990 176.300 0.231 0.000 0.987 103 R CA -0.598 55.624 56.100 0.204 0.000 0.908 103 R CB 2.159 32.538 30.300 0.132 0.000 1.213 103 R HN 0.662 nan 8.270 nan 0.000 0.468 104 T N 3.884 118.554 114.554 0.194 0.000 2.767 104 T HA 0.354 4.692 4.350 -0.020 0.000 0.284 104 T C 0.040 174.915 174.700 0.292 0.000 0.973 104 T CA -0.544 61.703 62.100 0.245 0.000 0.996 104 T CB 0.659 69.607 68.868 0.133 0.000 0.927 104 T HN 0.317 nan 8.240 nan 0.000 0.456 105 L N 3.300 124.758 121.223 0.391 0.000 2.461 105 L HA 0.312 4.640 4.340 -0.020 0.000 0.272 105 L C 0.865 177.962 176.870 0.378 0.000 1.197 105 L CA -0.033 54.943 54.840 0.228 0.000 0.836 105 L CB 0.338 42.347 42.059 -0.083 0.000 1.105 105 L HN 0.437 nan 8.230 nan 0.000 0.477 106 K N 0.819 121.369 120.400 0.249 0.000 2.139 106 K HA 0.301 4.608 4.320 -0.020 0.000 0.243 106 K C -0.245 176.397 176.600 0.070 0.000 0.983 106 K CA -0.740 55.717 56.287 0.283 0.000 0.890 106 K CB 1.689 34.301 32.500 0.186 0.000 1.090 106 K HN 0.506 nan 8.250 nan 0.000 0.445 107 S N 0.179 115.813 115.700 -0.110 0.000 2.544 107 S HA 0.173 4.631 4.470 -0.020 0.000 0.290 107 S C 1.030 175.521 174.600 -0.181 0.000 1.276 107 S CA 1.274 59.214 58.200 -0.434 0.000 1.075 107 S CB -0.548 62.394 63.200 -0.430 0.000 0.849 107 S HN 0.827 nan 8.310 nan 0.000 0.494 108 G N 3.569 112.261 108.800 -0.180 0.000 2.179 108 G HA2 -0.200 3.748 3.960 -0.020 0.000 0.260 108 G HA3 -0.200 3.748 3.960 -0.020 0.000 0.260 108 G C -0.160 174.736 174.900 -0.007 0.000 0.977 108 G CA 0.294 45.350 45.100 -0.073 0.000 0.641 108 G HN 0.723 nan 8.290 nan 0.000 0.533 109 E N 0.553 120.761 120.200 0.014 0.000 2.331 109 E HA 0.487 4.825 4.350 -0.020 0.000 0.272 109 E C 0.856 177.535 176.600 0.131 0.000 1.036 109 E CA 0.056 56.496 56.400 0.067 0.000 0.864 109 E CB 1.150 30.894 29.700 0.073 0.000 1.035 109 E HN 0.354 nan 8.360 nan 0.000 0.408 110 G N 2.024 110.894 108.800 0.117 0.000 2.412 110 G HA2 0.579 4.527 3.960 -0.020 0.000 0.318 110 G HA3 0.579 4.527 3.960 -0.020 0.000 0.318 110 G C -0.748 174.290 174.900 0.229 0.000 1.146 110 G CA -0.394 44.772 45.100 0.110 0.000 0.882 110 G HN 0.500 nan 8.290 nan 0.000 0.501 111 F N -1.340 118.526 119.950 -0.139 0.000 3.169 111 F HA 0.575 5.090 4.527 -0.020 0.000 0.325 111 F C -1.013 174.604 175.800 -0.306 0.000 1.175 111 F CA -1.655 56.228 58.000 -0.195 0.000 0.887 111 F CB 1.278 40.187 39.000 -0.150 0.000 1.457 111 F HN 0.333 nan 8.300 nan 0.000 0.496 112 N N 1.080 119.533 118.700 -0.412 0.000 2.321 112 N HA 0.591 5.319 4.740 -0.020 0.000 0.299 112 N C -1.625 173.493 175.510 -0.653 0.000 1.048 112 N CA -0.388 52.223 53.050 -0.731 0.000 0.836 112 N CB 2.913 40.746 38.487 -1.090 0.000 1.269 112 N HN 0.515 nan 8.380 nan 0.000 0.486 113 I N 1.915 122.042 120.570 -0.738 0.000 2.433 113 I HA 0.231 4.389 4.170 -0.020 0.000 0.292 113 I C -0.686 175.205 176.117 -0.378 0.000 1.001 113 I CA -0.882 60.100 61.300 -0.529 0.000 1.119 113 I CB 1.999 39.489 38.000 -0.851 0.000 1.289 113 I HN 0.208 nan 8.210 nan 0.000 0.438 114 L N 7.510 128.770 121.223 0.061 0.000 2.272 114 L HA 0.546 4.874 4.340 -0.020 0.000 0.284 114 L C 0.254 177.215 176.870 0.152 0.000 1.045 114 L CA -0.179 54.749 54.840 0.146 0.000 0.842 114 L CB 0.822 43.042 42.059 0.268 0.000 1.224 114 L HN 0.642 nan 8.230 nan 0.000 0.430 115 A N 5.016 127.939 122.820 0.171 0.000 2.444 115 A HA 0.493 4.801 4.320 -0.020 0.000 0.273 115 A C -0.133 177.564 177.584 0.188 0.000 1.136 115 A CA -0.250 51.959 52.037 0.288 0.000 0.799 115 A CB -0.463 18.806 19.000 0.449 0.000 1.081 115 A HN 0.798 nan 8.150 nan 0.000 0.509 116 C N 1.129 120.428 119.300 -0.001 0.000 2.667 116 C HA 0.680 5.128 4.460 -0.020 0.000 0.323 116 C C 0.353 175.138 174.990 -0.341 0.000 1.214 116 C CA -0.266 58.744 59.018 -0.015 0.000 1.721 116 C CB 0.724 28.486 27.740 0.037 0.000 2.275 116 C HN 0.943 nan 8.230 nan 0.000 0.491 117 Y N -0.610 119.761 120.300 0.119 0.000 2.476 117 Y HA 0.230 4.766 4.550 -0.023 0.000 0.261 117 Y C 0.918 176.871 175.900 0.088 0.000 1.077 117 Y CA 0.216 58.382 58.100 0.109 0.000 1.240 117 Y CB 0.524 39.048 38.460 0.105 0.000 1.317 117 Y HN 0.667 nan 8.280 nan 0.000 0.540 118 D N -0.843 119.662 120.400 0.175 0.000 3.285 118 D HA 0.253 4.881 4.640 -0.020 0.000 0.314 118 D C 0.841 177.192 176.300 0.085 0.000 1.601 118 D CA 0.781 54.855 54.000 0.123 0.000 0.772 118 D CB -0.013 40.861 40.800 0.122 0.000 1.312 118 D HN 0.226 nan 8.370 nan 0.000 0.550 119 G N 0.130 108.976 108.800 0.077 0.000 2.143 119 G HA2 -0.242 3.706 3.960 -0.020 0.000 0.249 119 G HA3 -0.242 3.706 3.960 -0.020 0.000 0.249 119 G C 0.306 175.250 174.900 0.072 0.000 0.981 119 G CA 0.194 45.331 45.100 0.063 0.000 0.665 119 G HN 0.482 nan 8.290 nan 0.000 0.528 120 C N 0.785 120.142 119.300 0.094 0.000 2.441 120 C HA 0.843 5.291 4.460 -0.020 0.000 0.318 120 C C 0.876 175.944 174.990 0.130 0.000 1.222 120 C CA -0.347 58.730 59.018 0.099 0.000 1.474 120 C CB 1.053 28.851 27.740 0.096 0.000 2.125 120 C HN 1.192 nan 8.230 nan 0.000 0.479 121 A N 2.776 125.663 122.820 0.113 0.000 2.450 121 A HA 0.417 4.724 4.320 -0.020 0.000 0.255 121 A C 0.766 178.441 177.584 0.151 0.000 1.096 121 A CA 0.296 52.412 52.037 0.132 0.000 0.778 121 A CB 0.408 19.470 19.000 0.103 0.000 1.031 121 A HN 0.918 nan 8.150 nan 0.000 0.494 122 Q N 1.000 120.923 119.800 0.205 0.000 2.369 122 Q HA 0.245 4.573 4.340 -0.020 0.000 0.254 122 Q C 0.683 176.782 176.000 0.166 0.000 0.858 122 Q CA 1.109 57.028 55.803 0.194 0.000 0.961 122 Q CB 1.209 30.111 28.738 0.274 0.000 1.119 122 Q HN 0.979 nan 8.270 nan 0.000 0.538 123 G N -0.251 108.664 108.800 0.192 0.000 2.623 123 G HA2 0.517 4.465 3.960 -0.020 0.000 0.290 123 G HA3 0.517 4.465 3.960 -0.020 0.000 0.290 123 G C -2.008 172.997 174.900 0.174 0.000 1.437 123 G CA -0.325 44.882 45.100 0.179 0.000 0.798 123 G HN -0.049 nan 8.290 nan 0.000 0.488 124 V N 0.431 120.441 119.914 0.159 0.000 2.808 124 V HA 0.920 5.028 4.120 -0.020 0.000 0.308 124 V C -1.605 174.551 176.094 0.103 0.000 1.099 124 V CA -0.906 61.427 62.300 0.055 0.000 0.920 124 V CB 1.481 33.352 31.823 0.080 0.000 1.014 124 V HN 1.375 nan 8.190 nan 0.000 0.425 125 F N 3.184 123.084 119.950 -0.083 0.000 2.668 125 F HA 0.920 5.439 4.527 -0.013 0.000 0.309 125 F C -0.013 175.646 175.800 -0.235 0.000 1.117 125 F CA -0.616 57.297 58.000 -0.145 0.000 0.951 125 F CB 1.189 40.086 39.000 -0.172 0.000 1.323 125 F HN 0.732 nan 8.300 nan 0.000 0.451 126 G N 0.842 109.620 108.800 -0.036 0.000 2.395 126 G HA2 0.629 4.577 3.960 -0.020 0.000 0.283 126 G HA3 0.629 4.577 3.960 -0.020 0.000 0.283 126 G C -1.049 173.736 174.900 -0.192 0.000 1.178 126 G CA -0.379 44.595 45.100 -0.209 0.000 0.837 126 G HN 1.430 nan 8.290 nan 0.000 0.518 127 V N -0.733 118.914 119.914 -0.444 0.000 3.181 127 V HA 0.687 4.795 4.120 -0.020 0.000 0.308 127 V C -1.091 174.724 176.094 -0.465 0.000 1.214 127 V CA -1.594 60.448 62.300 -0.431 0.000 1.053 127 V CB 2.213 33.737 31.823 -0.498 0.000 1.069 127 V HN 0.610 nan 8.190 nan 0.000 0.441 128 N N 1.363 119.912 118.700 -0.251 0.000 2.269 128 N HA 0.581 5.309 4.740 -0.020 0.000 0.304 128 N C -0.952 174.574 175.510 0.026 0.000 1.072 128 N CA -0.536 52.465 53.050 -0.081 0.000 0.802 128 N CB 1.938 40.374 38.487 -0.087 0.000 1.348 128 N HN 0.936 nan 8.380 nan 0.000 0.484 129 M N 2.057 121.741 119.600 0.139 0.000 2.194 129 M HA 0.179 4.647 4.480 -0.020 0.000 0.347 129 M C 0.167 176.408 176.300 -0.099 0.000 1.439 129 M CA 0.149 55.487 55.300 0.063 0.000 1.131 129 M CB -0.085 32.501 32.600 -0.023 0.000 1.733 129 M HN 0.303 nan 8.290 nan 0.000 0.467 130 R N 1.933 122.375 120.500 -0.097 0.000 2.649 130 R HA 0.245 4.573 4.340 -0.020 0.000 0.270 130 R C 1.341 177.440 176.300 -0.334 0.000 1.105 130 R CA 0.453 56.457 56.100 -0.161 0.000 1.193 130 R CB 0.226 30.474 30.300 -0.087 0.000 1.120 130 R HN 0.858 nan 8.270 nan 0.000 0.561 131 T N -1.755 112.619 114.554 -0.300 0.000 2.977 131 T HA -0.136 4.201 4.350 -0.020 0.000 0.271 131 T C 1.055 175.518 174.700 -0.396 0.000 1.105 131 T CA 1.297 63.161 62.100 -0.393 0.000 1.116 131 T CB -0.296 68.449 68.868 -0.205 0.000 0.878 131 T HN 0.671 nan 8.240 nan 0.000 0.509 132 N N -0.134 118.458 118.700 -0.180 0.000 2.276 132 N HA 0.030 4.758 4.740 -0.020 0.000 0.212 132 N C -0.345 175.343 175.510 0.296 0.000 1.127 132 N CA -0.658 52.429 53.050 0.063 0.000 0.834 132 N CB -1.099 37.460 38.487 0.121 0.000 1.014 132 N HN 0.708 nan 8.380 nan 0.000 0.491 133 W N -0.125 121.291 121.300 0.194 0.000 4.141 133 W HA -0.257 4.391 4.660 -0.021 0.000 0.336 133 W C -0.164 176.541 176.519 0.310 0.000 1.258 133 W CA 0.768 58.270 57.345 0.261 0.000 0.747 133 W CB -2.607 27.048 29.460 0.325 0.000 2.338 133 W HN 0.337 nan 8.180 nan 0.000 1.410 134 T N -1.752 112.994 114.554 0.320 0.000 2.930 134 T HA 0.855 5.193 4.350 -0.020 0.000 0.290 134 T C -0.057 174.755 174.700 0.186 0.000 1.052 134 T CA -0.645 61.604 62.100 0.250 0.000 1.017 134 T CB 2.631 71.575 68.868 0.128 0.000 1.137 134 T HN 0.535 nan 8.240 nan 0.000 0.511 135 I N -1.634 119.070 120.570 0.223 0.000 2.846 135 I HA 0.676 4.834 4.170 -0.020 0.000 0.307 135 I C -0.504 175.711 176.117 0.163 0.000 1.053 135 I CA -1.708 59.692 61.300 0.167 0.000 1.050 135 I CB 2.265 40.372 38.000 0.179 0.000 1.239 135 I HN 0.548 nan 8.210 nan 0.000 0.439 136 R N 3.312 123.854 120.500 0.071 0.000 2.825 136 R HA 0.453 4.781 4.340 -0.020 0.000 0.261 136 R C 0.181 176.490 176.300 0.015 0.000 1.341 136 R CA -0.313 55.806 56.100 0.032 0.000 1.353 136 R CB 0.840 31.106 30.300 -0.057 0.000 1.191 136 R HN 0.918 nan 8.270 nan 0.000 0.590 137 G N -0.177 108.759 108.800 0.227 0.000 2.671 137 G HA2 0.320 4.268 3.960 -0.020 0.000 0.275 137 G HA3 0.320 4.268 3.960 -0.020 0.000 0.275 137 G C -0.893 173.763 174.900 -0.406 0.000 1.368 137 G CA -0.413 44.560 45.100 -0.212 0.000 1.044 137 G HN 0.284 nan 8.290 nan 0.000 0.543 138 S N -0.749 114.339 115.700 -1.020 0.000 2.775 138 S HA 0.693 5.151 4.470 -0.020 0.000 0.277 138 S C -1.696 172.411 174.600 -0.823 0.000 1.156 138 S CA -0.680 57.137 58.200 -0.638 0.000 1.081 138 S CB -0.129 62.736 63.200 -0.558 0.000 1.054 138 S HN 0.331 nan 8.310 nan 0.000 0.482 139 F N 3.225 123.117 119.950 -0.096 0.000 2.626 139 F HA 0.695 5.210 4.527 -0.021 0.000 0.311 139 F C 0.029 175.936 175.800 0.178 0.000 1.088 139 F CA -0.853 57.161 58.000 0.023 0.000 0.949 139 F CB 1.535 40.387 39.000 -0.246 0.000 1.322 139 F HN 0.374 nan 8.300 nan 0.000 0.461 140 I N 0.412 121.304 120.570 0.535 0.000 3.206 140 I HA 0.335 4.493 4.170 -0.020 0.000 0.313 140 I C -0.574 175.812 176.117 0.447 0.000 1.103 140 I CA -1.351 60.169 61.300 0.366 0.000 0.985 140 I CB 1.579 39.684 38.000 0.176 0.000 1.240 140 I HN 0.420 nan 8.210 nan 0.000 0.464 141 N N 2.106 120.987 118.700 0.302 0.000 2.356 141 N HA 0.106 4.834 4.740 -0.020 0.000 0.252 141 N C 0.799 176.522 175.510 0.355 0.000 1.241 141 N CA 1.469 54.681 53.050 0.270 0.000 0.861 141 N CB 0.640 39.237 38.487 0.183 0.000 1.075 141 N HN 0.989 nan 8.380 nan 0.000 0.461 142 G N 0.130 109.092 108.800 0.271 0.000 2.195 142 G HA2 -0.267 3.681 3.960 -0.020 0.000 0.224 142 G HA3 -0.267 3.681 3.960 -0.020 0.000 0.224 142 G C 0.791 175.704 174.900 0.022 0.000 0.990 142 G CA 0.407 45.648 45.100 0.235 0.000 0.639 142 G HN 0.777 nan 8.290 nan 0.000 0.514 143 A N -0.312 122.475 122.820 -0.056 0.000 2.169 143 A HA 0.433 4.741 4.320 -0.020 0.000 0.212 143 A C 1.579 179.094 177.584 -0.116 0.000 1.153 143 A CA 1.173 52.991 52.037 -0.364 0.000 0.756 143 A CB -0.417 18.418 19.000 -0.275 0.000 0.813 143 A HN 1.061 nan 8.150 nan 0.000 0.471 144 C N -0.130 119.194 119.300 0.038 0.000 2.563 144 C HA 0.422 4.869 4.460 -0.020 0.000 0.411 144 C C 1.916 176.897 174.990 -0.016 0.000 1.386 144 C CA 0.886 59.924 59.018 0.032 0.000 1.703 144 C CB -0.628 27.160 27.740 0.079 0.000 2.596 144 C HN 1.197 nan 8.230 nan 0.000 0.605 145 G N 2.726 111.513 108.800 -0.021 0.000 2.213 145 G HA2 -0.221 3.727 3.960 -0.020 0.000 0.236 145 G HA3 -0.221 3.727 3.960 -0.020 0.000 0.236 145 G C 0.271 175.219 174.900 0.079 0.000 0.991 145 G CA 0.198 45.299 45.100 0.003 0.000 0.629 145 G HN 0.785 nan 8.290 nan 0.000 0.517 146 S N 3.468 119.213 115.700 0.075 0.000 2.546 146 S HA 0.422 4.880 4.470 -0.020 0.000 0.290 146 S C -1.589 173.188 174.600 0.296 0.000 1.290 146 S CA 0.228 58.511 58.200 0.137 0.000 1.069 146 S CB 1.314 64.550 63.200 0.060 0.000 0.846 146 S HN 0.512 nan 8.310 nan 0.000 0.495 147 P HA 0.359 nan 4.420 nan 0.000 0.286 147 P C -0.443 177.230 177.300 0.623 0.000 1.261 147 P CA -0.536 62.903 63.100 0.565 0.000 0.821 147 P CB 1.104 33.149 31.700 0.575 0.000 1.013 148 G N 2.186 111.434 108.800 0.746 0.000 2.379 148 G HA2 0.665 4.612 3.960 -0.020 0.000 0.327 148 G HA3 0.665 4.612 3.960 -0.020 0.000 0.327 148 G C -1.446 173.821 174.900 0.611 0.000 1.145 148 G CA -0.583 44.907 45.100 0.651 0.000 0.905 148 G HN 0.612 nan 8.290 nan 0.000 0.466 149 Y N -0.333 120.159 120.300 0.320 0.000 2.705 149 Y HA 0.732 5.271 4.550 -0.019 0.000 0.332 149 Y C -1.113 174.827 175.900 0.066 0.000 1.221 149 Y CA -1.716 56.433 58.100 0.081 0.000 1.059 149 Y CB 1.489 39.872 38.460 -0.129 0.000 1.298 149 Y HN 0.396 nan 8.280 nan 0.000 0.459 150 N N 0.845 119.617 118.700 0.121 0.000 2.264 150 N HA 0.481 5.209 4.740 -0.020 0.000 0.288 150 N C -1.929 173.639 175.510 0.096 0.000 1.094 150 N CA -0.647 52.443 53.050 0.067 0.000 0.817 150 N CB 2.854 41.363 38.487 0.037 0.000 1.604 150 N HN 0.742 nan 8.380 nan 0.000 0.473 151 L N 1.509 122.797 121.223 0.109 0.000 2.272 151 L HA 0.538 4.866 4.340 -0.020 0.000 0.289 151 L C 0.231 177.111 176.870 0.016 0.000 1.032 151 L CA -0.343 54.530 54.840 0.056 0.000 0.810 151 L CB 1.109 43.241 42.059 0.122 0.000 1.205 151 L HN 0.350 nan 8.230 nan 0.000 0.422 152 K N 3.424 123.807 120.400 -0.028 0.000 2.543 152 K HA 0.238 4.545 4.320 -0.020 0.000 0.255 152 K C -0.489 176.083 176.600 -0.046 0.000 0.934 152 K CA -0.647 55.625 56.287 -0.024 0.000 0.810 152 K CB 1.495 33.984 32.500 -0.019 0.000 1.315 152 K HN 0.683 nan 8.250 nan 0.000 0.433 153 N N 2.298 120.979 118.700 -0.032 0.000 2.716 153 N HA -0.259 4.469 4.740 -0.020 0.000 0.250 153 N C 0.334 175.808 175.510 -0.060 0.000 1.033 153 N CA 0.674 53.700 53.050 -0.039 0.000 0.727 153 N CB -0.886 37.577 38.487 -0.040 0.000 0.950 153 N HN 1.040 nan 8.380 nan 0.000 0.541 154 G N -0.357 108.405 108.800 -0.064 0.000 2.155 154 G HA2 -0.339 3.609 3.960 -0.020 0.000 0.257 154 G HA3 -0.339 3.609 3.960 -0.020 0.000 0.257 154 G C -0.096 174.698 174.900 -0.176 0.000 0.983 154 G CA 1.123 46.165 45.100 -0.097 0.000 0.676 154 G HN 0.840 nan 8.290 nan 0.000 0.528 155 E N -1.643 118.448 120.200 -0.181 0.000 2.445 155 E HA 0.732 5.070 4.350 -0.020 0.000 0.273 155 E C -0.887 175.561 176.600 -0.254 0.000 0.961 155 E CA -1.247 55.009 56.400 -0.239 0.000 0.807 155 E CB 1.949 31.536 29.700 -0.188 0.000 1.362 155 E HN 0.307 nan 8.360 nan 0.000 0.453 156 V N 1.135 120.860 119.914 -0.314 0.000 2.394 156 V HA 0.256 4.364 4.120 -0.020 0.000 0.282 156 V C -0.476 175.346 176.094 -0.453 0.000 1.031 156 V CA -0.625 61.428 62.300 -0.411 0.000 0.881 156 V CB 1.133 32.577 31.823 -0.631 0.000 0.982 156 V HN 0.609 nan 8.190 nan 0.000 0.451 157 E N 4.157 124.148 120.200 -0.349 0.000 2.109 157 E HA 0.398 4.736 4.350 -0.020 0.000 0.278 157 E C -1.354 175.078 176.600 -0.280 0.000 0.954 157 E CA -0.382 55.872 56.400 -0.244 0.000 0.779 157 E CB 1.279 30.932 29.700 -0.079 0.000 1.093 157 E HN 0.490 nan 8.360 nan 0.000 0.401 158 F N 2.298 122.204 119.950 -0.073 0.000 2.411 158 F HA 0.070 4.584 4.527 -0.021 0.000 0.355 158 F C 1.237 177.237 175.800 0.334 0.000 1.117 158 F CA -0.468 57.561 58.000 0.048 0.000 1.139 158 F CB 1.108 39.858 39.000 -0.416 0.000 1.120 158 F HN 0.303 nan 8.300 nan 0.000 0.493 159 V N 1.183 121.437 119.914 0.568 0.000 3.451 159 V HA 0.383 4.491 4.120 -0.020 0.000 0.288 159 V C -0.864 175.506 176.094 0.460 0.000 1.502 159 V CA -0.314 62.243 62.300 0.427 0.000 1.026 159 V CB -0.432 31.456 31.823 0.109 0.000 0.840 159 V HN 0.618 nan 8.190 nan 0.000 0.437 160 Y N 0.637 121.164 120.300 0.377 0.000 2.482 160 Y HA 0.720 5.257 4.550 -0.021 0.000 0.334 160 Y C -1.080 174.897 175.900 0.129 0.000 1.091 160 Y CA -1.001 57.228 58.100 0.215 0.000 1.027 160 Y CB 2.201 40.729 38.460 0.113 0.000 1.306 160 Y HN 0.171 nan 8.280 nan 0.000 0.446 161 M N 6.567 125.871 119.600 -0.494 0.000 2.142 161 M HA 0.303 4.771 4.480 -0.020 0.000 0.299 161 M C -1.667 174.319 176.300 -0.522 0.000 0.960 161 M CA -0.767 54.276 55.300 -0.428 0.000 0.920 161 M CB 0.690 32.864 32.600 -0.709 0.000 1.541 161 M HN 0.974 nan 8.290 nan 0.000 0.429 162 H N 3.815 122.731 119.070 -0.258 0.000 2.964 162 H HA 0.106 4.649 4.556 -0.022 0.000 0.328 162 H C 0.083 175.293 175.328 -0.197 0.000 1.030 162 H CA 1.284 57.203 56.048 -0.215 0.000 1.445 162 H CB 0.889 30.515 29.762 -0.225 0.000 1.449 162 H HN 0.710 nan 8.280 nan 0.000 0.581 163 Q N 4.197 123.560 119.800 -0.729 0.000 2.620 163 Q HA 0.227 4.555 4.340 -0.020 0.000 0.232 163 Q C 0.229 175.983 176.000 -0.410 0.000 0.836 163 Q CA 0.652 56.211 55.803 -0.406 0.000 0.938 163 Q CB 1.056 29.654 28.738 -0.233 0.000 1.242 163 Q HN 0.747 nan 8.270 nan 0.000 0.624 164 I N -2.574 117.729 120.570 -0.447 0.000 3.195 164 I HA 0.566 4.724 4.170 -0.020 0.000 0.313 164 I C -1.261 174.861 176.117 0.008 0.000 1.237 164 I CA -1.056 60.121 61.300 -0.204 0.000 0.963 164 I CB 2.810 40.729 38.000 -0.136 0.000 1.278 164 I HN -0.158 nan 8.210 nan 0.000 0.460 165 E N 2.690 122.943 120.200 0.088 0.000 2.218 165 E HA 0.545 4.883 4.350 -0.020 0.000 0.263 165 E C -1.416 175.186 176.600 0.003 0.000 0.879 165 E CA -0.737 55.758 56.400 0.159 0.000 0.762 165 E CB 1.921 31.797 29.700 0.293 0.000 1.166 165 E HN 0.610 nan 8.360 nan 0.000 0.415 166 L N 2.555 123.730 121.223 -0.081 0.000 2.476 166 L HA 0.254 4.582 4.340 -0.020 0.000 0.255 166 L C 1.836 178.675 176.870 -0.052 0.000 1.218 166 L CA 0.146 54.929 54.840 -0.094 0.000 0.819 166 L CB 0.416 42.380 42.059 -0.159 0.000 1.119 166 L HN 0.849 nan 8.230 nan 0.000 0.485 167 G N -0.406 108.377 108.800 -0.028 0.000 2.462 167 G HA2 -0.254 3.694 3.960 -0.020 0.000 0.220 167 G HA3 -0.254 3.694 3.960 -0.020 0.000 0.220 167 G C 1.558 176.445 174.900 -0.022 0.000 1.121 167 G CA 0.973 46.065 45.100 -0.012 0.000 0.758 167 G HN 0.730 nan 8.290 nan 0.000 0.559 168 S N -0.808 114.870 115.700 -0.036 0.000 2.489 168 S HA 0.335 4.792 4.470 -0.020 0.000 0.228 168 S C 1.948 176.506 174.600 -0.070 0.000 0.995 168 S CA 1.055 59.229 58.200 -0.042 0.000 0.934 168 S CB -0.056 63.122 63.200 -0.038 0.000 0.771 168 S HN 1.520 nan 8.310 nan 0.000 0.522 169 G N 0.245 108.984 108.800 -0.102 0.000 2.213 169 G HA2 -0.219 3.729 3.960 -0.020 0.000 0.226 169 G HA3 -0.219 3.729 3.960 -0.020 0.000 0.226 169 G C 0.217 174.896 174.900 -0.369 0.000 0.992 169 G CA 0.022 45.026 45.100 -0.159 0.000 0.632 169 G HN 0.627 nan 8.290 nan 0.000 0.511 170 S N 0.538 116.073 115.700 -0.274 0.000 2.579 170 S HA 0.532 4.990 4.470 -0.020 0.000 0.275 170 S C 0.023 174.414 174.600 -0.347 0.000 1.345 170 S CA 0.017 58.050 58.200 -0.278 0.000 1.031 170 S CB 0.446 63.577 63.200 -0.116 0.000 0.892 170 S HN 0.532 nan 8.310 nan 0.000 0.529 171 H N -0.597 118.580 119.070 0.178 0.000 2.492 171 H HA 0.668 5.216 4.556 -0.014 0.000 0.345 171 H C -0.740 174.765 175.328 0.296 0.000 1.136 171 H CA -0.765 55.478 56.048 0.325 0.000 1.202 171 H CB 1.178 31.288 29.762 0.580 0.000 1.524 171 H HN 0.240 nan 8.280 nan 0.000 0.506 172 V N 1.731 121.860 119.914 0.359 0.000 2.789 172 V HA 0.730 4.838 4.120 -0.020 0.000 0.311 172 V C 0.337 176.545 176.094 0.191 0.000 1.073 172 V CA -0.557 61.899 62.300 0.259 0.000 0.921 172 V CB 1.970 33.757 31.823 -0.060 0.000 1.009 172 V HN 0.995 nan 8.190 nan 0.000 0.426 173 G N 1.850 110.747 108.800 0.163 0.000 3.022 173 G HA2 0.830 4.778 3.960 -0.020 0.000 0.284 173 G HA3 0.830 4.778 3.960 -0.020 0.000 0.284 173 G C -0.763 174.030 174.900 -0.178 0.000 1.375 173 G CA -0.074 44.763 45.100 -0.438 0.000 0.902 173 G HN 0.982 nan 8.290 nan 0.000 0.538 174 S N -1.323 114.144 115.700 -0.389 0.000 2.671 174 S HA 0.795 5.253 4.470 -0.020 0.000 0.299 174 S C 0.129 174.476 174.600 -0.422 0.000 1.116 174 S CA 0.028 58.006 58.200 -0.370 0.000 0.912 174 S CB 1.486 64.479 63.200 -0.346 0.000 1.130 174 S HN 1.414 nan 8.310 nan 0.000 0.501 175 S N 0.006 115.403 115.700 -0.505 0.000 2.655 175 S HA 0.498 4.956 4.470 -0.020 0.000 0.265 175 S C 0.122 174.516 174.600 -0.343 0.000 1.240 175 S CA -0.693 57.337 58.200 -0.284 0.000 0.986 175 S CB -0.406 62.644 63.200 -0.250 0.000 0.985 175 S HN 0.588 nan 8.310 nan 0.000 0.562 176 F N 1.297 121.177 119.950 -0.118 0.000 2.802 176 F HA 0.070 4.585 4.527 -0.019 0.000 0.300 176 F C 1.555 177.175 175.800 -0.300 0.000 1.168 176 F CA 0.341 58.180 58.000 -0.268 0.000 1.433 176 F CB -0.278 38.416 39.000 -0.510 0.000 1.115 176 F HN 0.647 nan 8.300 nan 0.000 0.582 177 D N -1.529 118.793 120.400 -0.130 0.000 2.339 177 D HA 0.157 4.785 4.640 -0.020 0.000 0.217 177 D C 1.819 178.051 176.300 -0.113 0.000 1.050 177 D CA 0.728 54.653 54.000 -0.125 0.000 0.856 177 D CB -0.201 40.539 40.800 -0.100 0.000 0.922 177 D HN 0.198 nan 8.370 nan 0.000 0.518 178 G N -0.440 108.264 108.800 -0.161 0.000 2.141 178 G HA2 -0.233 3.714 3.960 -0.020 0.000 0.242 178 G HA3 -0.233 3.714 3.960 -0.020 0.000 0.242 178 G C -0.013 174.768 174.900 -0.198 0.000 0.982 178 G CA 0.122 45.124 45.100 -0.163 0.000 0.662 178 G HN 0.364 nan 8.290 nan 0.000 0.527 179 V N 1.565 121.332 119.914 -0.245 0.000 2.385 179 V HA 0.600 4.708 4.120 -0.020 0.000 0.269 179 V C 0.794 176.671 176.094 -0.362 0.000 1.043 179 V CA -0.375 61.759 62.300 -0.277 0.000 0.906 179 V CB 1.395 33.045 31.823 -0.289 0.000 0.995 179 V HN 0.441 nan 8.190 nan 0.000 0.467 180 M N 6.219 125.664 119.600 -0.257 0.000 2.219 180 M HA 0.308 4.776 4.480 -0.020 0.000 0.353 180 M C -0.653 175.537 176.300 -0.183 0.000 1.304 180 M CA 0.136 55.326 55.300 -0.183 0.000 1.115 180 M CB 0.069 32.639 32.600 -0.050 0.000 1.664 180 M HN 0.506 nan 8.290 nan 0.000 0.459 181 Y N 3.764 124.071 120.300 0.012 0.000 2.610 181 Y HA 0.325 4.863 4.550 -0.020 0.000 0.332 181 Y C 1.553 177.524 175.900 0.117 0.000 1.201 181 Y CA 1.256 59.386 58.100 0.050 0.000 1.465 181 Y CB 0.334 38.982 38.460 0.312 0.000 1.283 181 Y HN 0.949 nan 8.280 nan 0.000 0.563 182 G N 1.446 110.172 108.800 -0.124 0.000 2.184 182 G HA2 -0.187 3.761 3.960 -0.020 0.000 0.264 182 G HA3 -0.187 3.761 3.960 -0.020 0.000 0.264 182 G C 1.098 175.746 174.900 -0.420 0.000 0.975 182 G CA 0.552 45.526 45.100 -0.210 0.000 0.642 182 G HN 1.886 nan 8.290 nan 0.000 0.536 183 G N -1.447 107.187 108.800 -0.276 0.000 2.148 183 G HA2 -0.182 3.765 3.960 -0.020 0.000 0.254 183 G HA3 -0.182 3.765 3.960 -0.020 0.000 0.254 183 G C 0.429 175.202 174.900 -0.212 0.000 0.981 183 G CA 0.523 45.468 45.100 -0.257 0.000 0.670 183 G HN 1.264 nan 8.290 nan 0.000 0.528 184 F N 1.256 121.194 119.950 -0.019 0.000 2.490 184 F HA 0.442 4.959 4.527 -0.017 0.000 0.336 184 F C 1.265 177.051 175.800 -0.024 0.000 1.178 184 F CA 0.190 58.191 58.000 0.002 0.000 1.301 184 F CB 0.493 39.515 39.000 0.037 0.000 1.175 184 F HN 0.162 nan 8.300 nan 0.000 0.593 185 E N 0.535 120.848 120.200 0.189 0.000 2.222 185 E HA 0.152 4.490 4.350 -0.020 0.000 0.272 185 E C -0.763 175.885 176.600 0.080 0.000 0.982 185 E CA -0.746 55.711 56.400 0.094 0.000 0.842 185 E CB 0.908 30.654 29.700 0.078 0.000 1.144 185 E HN 0.425 nan 8.360 nan 0.000 0.397 186 D N 2.456 122.887 120.400 0.051 0.000 2.994 186 D HA 0.016 4.644 4.640 -0.020 0.000 0.240 186 D C -0.359 175.995 176.300 0.090 0.000 1.195 186 D CA -0.199 53.818 54.000 0.029 0.000 0.957 186 D CB 0.127 40.928 40.800 0.002 0.000 1.105 186 D HN 0.102 nan 8.370 nan 0.000 0.477 187 Q N 0.609 120.445 119.800 0.061 0.000 2.387 187 Q HA 0.293 4.621 4.340 -0.020 0.000 0.273 187 Q C -1.838 174.168 176.000 0.009 0.000 1.089 187 Q CA -1.759 54.073 55.803 0.049 0.000 0.824 187 Q CB 2.445 31.219 28.738 0.060 0.000 1.367 187 Q HN 0.044 nan 8.270 nan 0.000 0.443 188 P HA -0.128 nan 4.420 nan 0.000 0.229 188 P C -0.076 177.227 177.300 0.005 0.000 1.160 188 P CA 0.505 63.599 63.100 -0.010 0.000 0.777 188 P CB 0.171 31.863 31.700 -0.013 0.000 0.814 189 N N 1.089 119.797 118.700 0.015 0.000 2.305 189 N HA -0.052 4.676 4.740 -0.020 0.000 0.232 189 N C 0.159 175.687 175.510 0.031 0.000 1.274 189 N CA -0.102 52.961 53.050 0.022 0.000 0.870 189 N CB -0.264 38.238 38.487 0.026 0.000 1.105 189 N HN -0.162 nan 8.380 nan 0.000 0.436 190 L N 0.444 121.686 121.223 0.031 0.000 2.462 190 L HA 0.104 4.432 4.340 -0.020 0.000 0.272 190 L C 0.352 177.259 176.870 0.062 0.000 1.166 190 L CA 0.798 55.660 54.840 0.038 0.000 0.880 190 L CB -0.860 41.218 42.059 0.031 0.000 1.142 190 L HN 0.714 nan 8.230 nan 0.000 0.473 191 Q N 2.599 122.448 119.800 0.082 0.000 2.323 191 Q HA 0.600 4.928 4.340 -0.020 0.000 0.271 191 Q C -1.182 174.915 176.000 0.161 0.000 1.048 191 Q CA -0.648 55.247 55.803 0.153 0.000 0.792 191 Q CB 3.184 32.071 28.738 0.247 0.000 1.280 191 Q HN 0.354 nan 8.270 nan 0.000 0.441 192 V N 2.619 122.646 119.914 0.188 0.000 2.555 192 V HA 0.268 4.376 4.120 -0.020 0.000 0.302 192 V C 0.137 176.396 176.094 0.276 0.000 1.038 192 V CA -0.797 61.605 62.300 0.169 0.000 0.887 192 V CB 1.684 33.566 31.823 0.099 0.000 0.991 192 V HN 0.751 nan 8.190 nan 0.000 0.434 193 E N 3.238 123.606 120.200 0.280 0.000 2.314 193 E HA 0.368 4.706 4.350 -0.020 0.000 0.262 193 E C 0.055 176.774 176.600 0.198 0.000 1.093 193 E CA -0.419 56.206 56.400 0.375 0.000 0.908 193 E CB 1.440 31.361 29.700 0.367 0.000 1.091 193 E HN 0.619 nan 8.360 nan 0.000 0.425 194 S N 0.203 116.011 115.700 0.180 0.000 2.624 194 S HA 0.481 4.938 4.470 -0.020 0.000 0.263 194 S C 0.408 175.051 174.600 0.071 0.000 1.287 194 S CA -0.430 57.830 58.200 0.101 0.000 0.990 194 S CB 0.567 63.822 63.200 0.091 0.000 0.950 194 S HN 0.808 nan 8.310 nan 0.000 0.561 195 A N 1.258 124.098 122.820 0.032 0.000 2.511 195 A HA 0.205 4.513 4.320 -0.020 0.000 0.242 195 A C 0.586 178.160 177.584 -0.017 0.000 1.069 195 A CA -0.414 51.623 52.037 0.001 0.000 0.763 195 A CB -0.644 18.346 19.000 -0.017 0.000 1.001 195 A HN 0.903 nan 8.150 nan 0.000 0.498 196 N N 1.555 120.232 118.700 -0.039 0.000 2.503 196 N HA 0.213 4.941 4.740 -0.020 0.000 0.267 196 N C -0.522 174.920 175.510 -0.114 0.000 1.214 196 N CA -0.092 52.916 53.050 -0.071 0.000 0.959 196 N CB 0.430 38.870 38.487 -0.078 0.000 1.142 196 N HN 0.735 nan 8.380 nan 0.000 0.455 197 Q N 1.903 121.619 119.800 -0.139 0.000 2.353 197 Q HA 0.339 4.667 4.340 -0.020 0.000 0.268 197 Q C -0.519 175.329 176.000 -0.253 0.000 1.045 197 Q CA -0.829 54.863 55.803 -0.186 0.000 0.811 197 Q CB 2.336 31.002 28.738 -0.120 0.000 1.305 197 Q HN 0.526 nan 8.270 nan 0.000 0.447 198 M N 2.481 121.806 119.600 -0.458 0.000 2.238 198 M HA 0.129 4.597 4.480 -0.020 0.000 0.350 198 M C -0.403 175.756 176.300 -0.235 0.000 1.321 198 M CA 0.251 55.232 55.300 -0.531 0.000 1.097 198 M CB -0.073 31.741 32.600 -1.310 0.000 1.713 198 M HN 0.530 nan 8.290 nan 0.000 0.455 199 L N 4.351 125.510 121.223 -0.106 0.000 2.433 199 L HA 0.079 4.407 4.340 -0.020 0.000 0.284 199 L C 1.522 178.466 176.870 0.123 0.000 1.120 199 L CA -0.280 54.568 54.840 0.014 0.000 0.879 199 L CB -0.149 41.910 42.059 0.000 0.000 1.232 199 L HN 0.788 nan 8.230 nan 0.000 0.454 200 T N 1.472 116.162 114.554 0.225 0.000 2.665 200 T HA -0.194 4.144 4.350 -0.020 0.000 0.268 200 T C 1.961 176.735 174.700 0.123 0.000 1.035 200 T CA 1.928 64.195 62.100 0.278 0.000 1.151 200 T CB -0.095 68.974 68.868 0.335 0.000 0.862 200 T HN 0.640 nan 8.240 nan 0.000 0.438 201 V N 1.267 121.251 119.914 0.118 0.000 2.392 201 V HA -0.190 3.918 4.120 -0.020 0.000 0.249 201 V C 2.054 178.347 176.094 0.332 0.000 1.059 201 V CA 1.886 64.297 62.300 0.184 0.000 1.051 201 V CB -0.886 31.142 31.823 0.342 0.000 0.658 201 V HN 0.278 nan 8.190 nan 0.000 0.455 202 N N 0.862 119.703 118.700 0.235 0.000 2.216 202 N HA -0.046 4.682 4.740 -0.020 0.000 0.183 202 N C 1.719 177.372 175.510 0.238 0.000 1.017 202 N CA 1.591 54.781 53.050 0.233 0.000 0.861 202 N CB -0.656 37.914 38.487 0.138 0.000 0.986 202 N HN 0.478 nan 8.380 nan 0.000 0.428 203 V N 0.253 120.273 119.914 0.177 0.000 2.343 203 V HA -0.141 3.967 4.120 -0.020 0.000 0.247 203 V C 2.264 178.456 176.094 0.162 0.000 1.051 203 V CA 1.085 63.481 62.300 0.160 0.000 1.036 203 V CB -0.517 31.413 31.823 0.179 0.000 0.654 203 V HN 0.082 nan 8.190 nan 0.000 0.451 204 V N 0.390 120.365 119.914 0.101 0.000 2.343 204 V HA -0.244 3.864 4.120 -0.020 0.000 0.247 204 V C 2.717 178.965 176.094 0.256 0.000 1.051 204 V CA 1.983 64.294 62.300 0.018 0.000 1.036 204 V CB -1.087 30.611 31.823 -0.208 0.000 0.654 204 V HN 0.557 nan 8.190 nan 0.000 0.451 205 A N -0.396 122.708 122.820 0.473 0.000 1.902 205 A HA -0.245 4.062 4.320 -0.020 0.000 0.217 205 A C 2.124 179.894 177.584 0.309 0.000 1.181 205 A CA 2.010 54.337 52.037 0.483 0.000 0.623 205 A CB -0.734 18.498 19.000 0.387 0.000 0.818 205 A HN 0.565 nan 8.150 nan 0.000 0.443 206 F N 0.531 120.543 119.950 0.102 0.000 2.171 206 F HA -0.130 4.388 4.527 -0.015 0.000 0.300 206 F C 1.807 177.556 175.800 -0.084 0.000 1.090 206 F CA 1.683 59.667 58.000 -0.026 0.000 1.293 206 F CB -0.146 38.828 39.000 -0.042 0.000 1.013 206 F HN 0.137 nan 8.300 nan 0.000 0.486 207 L N -1.179 119.984 121.223 -0.100 0.000 2.156 207 L HA -0.214 4.114 4.340 -0.020 0.000 0.208 207 L C 2.177 178.985 176.870 -0.103 0.000 1.095 207 L CA 0.894 55.525 54.840 -0.347 0.000 0.770 207 L CB -0.823 40.964 42.059 -0.453 0.000 0.914 207 L HN 0.152 nan 8.230 nan 0.000 0.439 208 Y N -0.022 120.303 120.300 0.042 0.000 2.263 208 Y HA -0.131 4.407 4.550 -0.020 0.000 0.292 208 Y C 2.597 178.507 175.900 0.015 0.000 1.130 208 Y CA 0.746 58.899 58.100 0.089 0.000 1.179 208 Y CB -0.647 37.898 38.460 0.141 0.000 0.998 208 Y HN 0.099 nan 8.280 nan 0.000 0.532 209 A N -0.241 122.623 122.820 0.074 0.000 1.933 209 A HA -0.089 4.219 4.320 -0.020 0.000 0.218 209 A C 2.452 179.958 177.584 -0.129 0.000 1.175 209 A CA 1.643 53.641 52.037 -0.065 0.000 0.628 209 A CB -1.083 17.799 19.000 -0.196 0.000 0.814 209 A HN 0.370 nan 8.150 nan 0.000 0.444 210 A N 0.055 122.751 122.820 -0.208 0.000 1.898 210 A HA -0.055 4.253 4.320 -0.020 0.000 0.216 210 A C 2.101 179.716 177.584 0.052 0.000 1.181 210 A CA 1.444 53.408 52.037 -0.121 0.000 0.620 210 A CB -0.566 18.344 19.000 -0.150 0.000 0.819 210 A HN 0.492 nan 8.150 nan 0.000 0.442 211 I N -0.277 120.368 120.570 0.125 0.000 2.179 211 I HA -0.253 3.905 4.170 -0.020 0.000 0.242 211 I C 2.152 178.296 176.117 0.045 0.000 1.088 211 I CA 1.179 62.534 61.300 0.091 0.000 1.357 211 I CB -0.346 37.746 38.000 0.152 0.000 1.051 211 I HN 0.266 nan 8.210 nan 0.000 0.409 212 L N 0.026 121.278 121.223 0.048 0.000 2.362 212 L HA -0.147 4.180 4.340 -0.020 0.000 0.219 212 L C 1.546 178.388 176.870 -0.046 0.000 1.134 212 L CA 1.217 56.052 54.840 -0.008 0.000 0.807 212 L CB -0.599 41.439 42.059 -0.035 0.000 0.927 212 L HN 0.328 nan 8.230 nan 0.000 0.447 213 N N -0.501 118.178 118.700 -0.035 0.000 2.235 213 N HA 0.092 4.820 4.740 -0.020 0.000 0.209 213 N C 0.894 176.398 175.510 -0.009 0.000 1.122 213 N CA 0.429 53.458 53.050 -0.036 0.000 0.845 213 N CB 0.609 39.069 38.487 -0.045 0.000 1.004 213 N HN 0.328 nan 8.380 nan 0.000 0.499 214 G N 1.140 109.938 108.800 -0.004 0.000 2.147 214 G HA2 -0.256 3.692 3.960 -0.020 0.000 0.244 214 G HA3 -0.256 3.692 3.960 -0.020 0.000 0.244 214 G C -0.138 174.779 174.900 0.029 0.000 1.005 214 G CA -0.052 45.049 45.100 0.002 0.000 0.713 214 G HN 0.430 nan 8.290 nan 0.000 0.515 215 C N 2.194 121.527 119.300 0.055 0.000 2.301 215 C HA 0.797 5.244 4.460 -0.020 0.000 0.313 215 C C 1.168 176.198 174.990 0.066 0.000 1.121 215 C CA 0.574 59.675 59.018 0.138 0.000 1.507 215 C CB -0.329 27.535 27.740 0.206 0.000 1.975 215 C HN 0.996 nan 8.230 nan 0.000 0.425 216 T N 2.287 116.738 114.554 -0.172 0.000 3.516 216 T HA 0.120 4.458 4.350 -0.020 0.000 0.300 216 T C 1.151 175.368 174.700 -0.805 0.000 0.995 216 T CA -0.346 61.300 62.100 -0.756 0.000 0.982 216 T CB -0.575 67.951 68.868 -0.570 0.000 1.199 216 T HN 0.925 nan 8.240 nan 0.000 0.481 217 W N 1.257 122.332 121.300 -0.375 0.000 2.374 217 W HA -0.021 4.625 4.660 -0.023 0.000 0.288 217 W C 1.562 177.941 176.519 -0.235 0.000 1.218 217 W CA 0.667 57.883 57.345 -0.215 0.000 1.245 217 W CB -1.074 28.362 29.460 -0.041 0.000 1.126 217 W HN 0.582 nan 8.180 nan 0.000 0.545 218 W N 1.365 122.061 121.300 -1.008 0.000 2.658 218 W HA 0.231 4.881 4.660 -0.017 0.000 0.263 218 W C 0.926 177.171 176.519 -0.457 0.000 1.274 218 W CA -0.338 56.418 57.345 -0.983 0.000 1.343 218 W CB -1.249 27.258 29.460 -1.588 0.000 1.106 218 W HN -0.326 nan 8.180 nan 0.000 0.615 219 L N 3.652 124.066 121.223 -1.349 0.000 2.462 219 L HA 0.170 4.498 4.340 -0.020 0.000 0.272 219 L C 0.041 176.651 176.870 -0.434 0.000 1.166 219 L CA 1.019 55.268 54.840 -0.986 0.000 0.880 219 L CB 0.512 41.807 42.059 -1.274 0.000 1.142 219 L HN -0.126 nan 8.230 nan 0.000 0.473 220 K N 3.711 123.962 120.400 -0.249 0.000 2.312 220 K HA 0.508 4.816 4.320 -0.020 0.000 0.236 220 K C 0.707 177.189 176.600 -0.196 0.000 1.079 220 K CA -0.112 56.063 56.287 -0.186 0.000 0.900 220 K CB 1.048 33.468 32.500 -0.134 0.000 1.297 220 K HN 0.601 nan 8.250 nan 0.000 0.498 221 G N -0.271 108.416 108.800 -0.188 0.000 2.662 221 G HA2 -0.076 3.872 3.960 -0.020 0.000 0.212 221 G HA3 -0.076 3.872 3.960 -0.020 0.000 0.212 221 G C 0.408 175.174 174.900 -0.225 0.000 1.141 221 G CA 0.209 45.202 45.100 -0.178 0.000 0.797 221 G HN 0.456 nan 8.290 nan 0.000 0.531 222 E N 1.027 121.025 120.200 -0.337 0.000 2.437 222 E HA 0.285 4.623 4.350 -0.020 0.000 0.263 222 E C 0.010 176.355 176.600 -0.425 0.000 1.030 222 E CA 0.364 56.489 56.400 -0.458 0.000 0.934 222 E CB 0.397 29.620 29.700 -0.795 0.000 0.943 222 E HN 0.202 nan 8.360 nan 0.000 0.444 223 K N 2.682 122.898 120.400 -0.307 0.000 2.267 223 K HA 0.578 4.886 4.320 -0.020 0.000 0.246 223 K C -1.189 175.286 176.600 -0.209 0.000 0.954 223 K CA -1.169 54.981 56.287 -0.228 0.000 0.824 223 K CB 1.549 33.910 32.500 -0.231 0.000 1.167 223 K HN 0.308 nan 8.250 nan 0.000 0.431 224 L N 2.888 124.033 121.223 -0.130 0.000 2.404 224 L HA 0.440 4.768 4.340 -0.020 0.000 0.272 224 L C -1.363 175.489 176.870 -0.029 0.000 0.980 224 L CA -0.469 54.331 54.840 -0.066 0.000 0.836 224 L CB 0.681 42.775 42.059 0.059 0.000 1.238 224 L HN 0.408 nan 8.230 nan 0.000 0.408 225 F N 4.230 124.209 119.950 0.049 0.000 2.602 225 F HA 0.063 4.578 4.527 -0.020 0.000 0.367 225 F C 1.650 177.435 175.800 -0.025 0.000 1.126 225 F CA 0.120 58.077 58.000 -0.071 0.000 1.321 225 F CB 0.349 39.159 39.000 -0.316 0.000 1.094 225 F HN 0.327 nan 8.300 nan 0.000 0.594 226 V N 2.150 122.176 119.914 0.186 0.000 2.287 226 V HA -0.261 3.847 4.120 -0.020 0.000 0.248 226 V C 2.144 178.336 176.094 0.162 0.000 1.053 226 V CA 1.978 64.356 62.300 0.130 0.000 1.027 226 V CB -0.426 31.432 31.823 0.058 0.000 0.646 226 V HN 0.695 nan 8.190 nan 0.000 0.447 227 E N -0.227 120.007 120.200 0.057 0.000 2.097 227 E HA -0.252 4.086 4.350 -0.020 0.000 0.196 227 E C 2.034 178.747 176.600 0.189 0.000 1.000 227 E CA 1.995 58.426 56.400 0.052 0.000 0.804 227 E CB -0.512 29.136 29.700 -0.086 0.000 0.740 227 E HN 0.799 nan 8.360 nan 0.000 0.454 228 H N -1.212 117.983 119.070 0.209 0.000 2.363 228 H HA -0.087 4.457 4.556 -0.021 0.000 0.301 228 H C 2.046 177.486 175.328 0.187 0.000 1.074 228 H CA 0.976 57.135 56.048 0.184 0.000 1.354 228 H CB -0.154 29.726 29.762 0.197 0.000 1.397 228 H HN 0.148 nan 8.280 nan 0.000 0.516 229 Y N 2.371 122.802 120.300 0.219 0.000 2.128 229 Y HA -0.266 4.271 4.550 -0.021 0.000 0.284 229 Y C 1.944 177.993 175.900 0.248 0.000 1.154 229 Y CA 1.339 59.538 58.100 0.165 0.000 1.149 229 Y CB -0.291 38.209 38.460 0.066 0.000 0.976 229 Y HN 0.110 nan 8.280 nan 0.000 0.505 230 N N 0.727 119.624 118.700 0.328 0.000 2.205 230 N HA -0.172 4.556 4.740 -0.020 0.000 0.186 230 N C 1.595 177.165 175.510 0.100 0.000 1.015 230 N CA 1.734 54.913 53.050 0.214 0.000 0.862 230 N CB -0.308 38.306 38.487 0.212 0.000 0.986 230 N HN 0.625 nan 8.380 nan 0.000 0.429 231 E N -0.808 119.469 120.200 0.129 0.000 2.072 231 E HA -0.172 4.166 4.350 -0.020 0.000 0.191 231 E C 1.684 178.314 176.600 0.049 0.000 0.985 231 E CA 0.646 57.101 56.400 0.092 0.000 0.801 231 E CB -0.186 29.588 29.700 0.124 0.000 0.750 231 E HN 0.464 nan 8.360 nan 0.000 0.452 232 W N 1.754 122.963 121.300 -0.152 0.000 2.379 232 W HA -0.147 4.501 4.660 -0.020 0.000 0.307 232 W C 2.381 178.743 176.519 -0.260 0.000 1.200 232 W CA 2.001 59.213 57.345 -0.223 0.000 1.297 232 W CB -0.330 28.939 29.460 -0.318 0.000 1.140 232 W HN 0.008 nan 8.180 nan 0.000 0.507 233 A N 0.235 122.864 122.820 -0.318 0.000 1.883 233 A HA -0.336 3.972 4.320 -0.020 0.000 0.217 233 A C 2.028 179.451 177.584 -0.269 0.000 1.186 233 A CA 2.109 53.898 52.037 -0.414 0.000 0.624 233 A CB -1.362 17.560 19.000 -0.131 0.000 0.822 233 A HN 0.575 nan 8.150 nan 0.000 0.444 234 Q N -0.955 118.759 119.800 -0.144 0.000 2.297 234 Q HA -0.111 4.217 4.340 -0.020 0.000 0.208 234 Q C 1.684 177.599 176.000 -0.141 0.000 0.981 234 Q CA 1.445 57.193 55.803 -0.092 0.000 0.876 234 Q CB -0.236 28.480 28.738 -0.036 0.000 0.921 234 Q HN 0.642 nan 8.270 nan 0.000 0.446 235 A N -0.659 122.021 122.820 -0.234 0.000 2.390 235 A HA 0.159 4.467 4.320 -0.020 0.000 0.232 235 A C 0.506 177.894 177.584 -0.327 0.000 1.233 235 A CA -0.058 51.841 52.037 -0.230 0.000 0.907 235 A CB 0.331 19.219 19.000 -0.187 0.000 0.967 235 A HN 0.354 nan 8.150 nan 0.000 0.512 236 N N -0.727 117.670 118.700 -0.506 0.000 2.238 236 N HA 0.360 5.088 4.740 -0.020 0.000 0.235 236 N C 0.668 176.048 175.510 -0.217 0.000 1.209 236 N CA 0.726 53.462 53.050 -0.523 0.000 0.879 236 N CB 1.054 38.815 38.487 -1.209 0.000 1.136 236 N HN 0.415 nan 8.380 nan 0.000 0.517 237 G N 0.123 108.830 108.800 -0.155 0.000 2.160 237 G HA2 -0.279 3.668 3.960 -0.020 0.000 0.244 237 G HA3 -0.279 3.668 3.960 -0.020 0.000 0.244 237 G C -0.318 174.488 174.900 -0.157 0.000 1.022 237 G CA -0.093 44.934 45.100 -0.121 0.000 0.741 237 G HN 0.286 nan 8.290 nan 0.000 0.508 238 F N 0.635 120.466 119.950 -0.198 0.000 2.546 238 F HA 0.645 5.163 4.527 -0.016 0.000 0.320 238 F C 1.150 176.941 175.800 -0.014 0.000 1.076 238 F CA -0.120 57.842 58.000 -0.063 0.000 0.928 238 F CB 1.896 40.900 39.000 0.007 0.000 1.189 238 F HN 0.192 nan 8.300 nan 0.000 0.465 239 T N 0.137 114.817 114.554 0.211 0.000 2.828 239 T HA 0.668 5.006 4.350 -0.020 0.000 0.290 239 T C 0.144 174.997 174.700 0.255 0.000 1.019 239 T CA -0.853 61.342 62.100 0.159 0.000 1.031 239 T CB 1.222 70.153 68.868 0.104 0.000 1.001 239 T HN 0.758 nan 8.240 nan 0.000 0.531 240 A N 2.819 125.754 122.820 0.193 0.000 2.386 240 A HA 0.524 4.831 4.320 -0.020 0.000 0.248 240 A C 0.597 178.306 177.584 0.209 0.000 1.082 240 A CA -0.703 51.471 52.037 0.228 0.000 0.789 240 A CB -0.159 18.932 19.000 0.152 0.000 1.025 240 A HN 0.847 nan 8.150 nan 0.000 0.490 241 M N 1.702 121.424 119.600 0.204 0.000 2.217 241 M HA 0.211 4.679 4.480 -0.020 0.000 0.354 241 M C 0.097 176.425 176.300 0.046 0.000 1.225 241 M CA 0.341 55.664 55.300 0.039 0.000 1.137 241 M CB 0.556 33.100 32.600 -0.094 0.000 1.576 241 M HN 1.020 nan 8.290 nan 0.000 0.461 242 N N 0.646 119.367 118.700 0.035 0.000 3.649 242 N HA 0.675 5.403 4.740 -0.020 0.000 0.342 242 N C 0.654 176.245 175.510 0.136 0.000 1.609 242 N CA 0.640 53.739 53.050 0.082 0.000 0.692 242 N CB 0.036 38.585 38.487 0.102 0.000 2.712 242 N HN 0.628 nan 8.380 nan 0.000 0.598 243 G N 0.345 109.253 108.800 0.179 0.000 3.434 243 G HA2 -0.415 3.533 3.960 -0.020 0.000 0.343 243 G HA3 -0.415 3.533 3.960 -0.020 0.000 0.343 243 G C 0.282 175.337 174.900 0.259 0.000 1.240 243 G CA 1.606 46.858 45.100 0.253 0.000 0.996 243 G HN 0.828 nan 8.290 nan 0.000 0.650 244 E N -0.837 119.638 120.200 0.459 0.000 4.584 244 E HA -0.327 4.011 4.350 -0.020 0.000 0.282 244 E C 1.138 177.886 176.600 0.247 0.000 0.747 244 E CA 2.196 58.798 56.400 0.337 0.000 1.563 244 E CB -1.641 28.148 29.700 0.148 0.000 1.779 244 E HN 0.714 nan 8.360 nan 0.000 0.408 245 D N 0.270 120.763 120.400 0.156 0.000 2.106 245 D HA -0.052 4.576 4.640 -0.020 0.000 0.194 245 D C 1.914 178.204 176.300 -0.016 0.000 0.988 245 D CA 2.806 56.836 54.000 0.049 0.000 0.845 245 D CB -0.337 40.475 40.800 0.019 0.000 0.990 245 D HN 0.309 nan 8.370 nan 0.000 0.448 246 A N -1.162 121.589 122.820 -0.115 0.000 2.015 246 A HA -0.056 4.252 4.320 -0.020 0.000 0.219 246 A C 2.084 179.500 177.584 -0.280 0.000 1.163 246 A CA 0.901 52.790 52.037 -0.246 0.000 0.646 246 A CB -0.990 17.796 19.000 -0.356 0.000 0.806 246 A HN 0.358 nan 8.150 nan 0.000 0.448 247 F N 0.475 120.401 119.950 -0.041 0.000 2.186 247 F HA -0.089 4.425 4.527 -0.021 0.000 0.299 247 F C 2.694 178.446 175.800 -0.081 0.000 1.090 247 F CA 1.485 59.464 58.000 -0.035 0.000 1.307 247 F CB -0.482 38.568 39.000 0.084 0.000 1.019 247 F HN 0.125 nan 8.300 nan 0.000 0.489 248 S N 0.182 115.954 115.700 0.121 0.000 2.423 248 S HA -0.091 4.367 4.470 -0.020 0.000 0.231 248 S C 2.148 176.725 174.600 -0.039 0.000 1.014 248 S CA 0.850 59.080 58.200 0.050 0.000 0.965 248 S CB -0.392 62.835 63.200 0.044 0.000 0.785 248 S HN 0.289 nan 8.310 nan 0.000 0.495 249 I N 0.993 121.504 120.570 -0.097 0.000 2.252 249 I HA -0.140 4.018 4.170 -0.020 0.000 0.245 249 I C 2.040 178.026 176.117 -0.218 0.000 1.102 249 I CA 1.099 62.304 61.300 -0.158 0.000 1.385 249 I CB -0.253 37.626 38.000 -0.202 0.000 1.064 249 I HN 0.235 nan 8.210 nan 0.000 0.414 250 L N 0.347 121.385 121.223 -0.308 0.000 2.109 250 L HA -0.115 4.213 4.340 -0.020 0.000 0.207 250 L C 2.811 179.434 176.870 -0.412 0.000 1.086 250 L CA 0.996 55.562 54.840 -0.457 0.000 0.760 250 L CB -0.483 41.090 42.059 -0.810 0.000 0.910 250 L HN 0.212 nan 8.230 nan 0.000 0.437 251 A N -0.008 122.651 122.820 -0.269 0.000 1.902 251 A HA -0.194 4.114 4.320 -0.020 0.000 0.217 251 A C 2.481 180.065 177.584 -0.000 0.000 1.181 251 A CA 1.765 53.800 52.037 -0.004 0.000 0.623 251 A CB -0.643 18.425 19.000 0.112 0.000 0.818 251 A HN 0.410 nan 8.150 nan 0.000 0.443 252 A N -0.090 122.708 122.820 -0.038 0.000 1.898 252 A HA -0.109 4.199 4.320 -0.020 0.000 0.216 252 A C 2.064 179.633 177.584 -0.025 0.000 1.181 252 A CA 2.259 54.280 52.037 -0.025 0.000 0.620 252 A CB -0.390 18.587 19.000 -0.038 0.000 0.819 252 A HN 0.489 nan 8.150 nan 0.000 0.442 253 K N 0.296 120.664 120.400 -0.052 0.000 2.057 253 K HA -0.122 4.186 4.320 -0.020 0.000 0.207 253 K C 1.850 178.468 176.600 0.029 0.000 1.049 253 K CA 2.471 58.749 56.287 -0.015 0.000 0.931 253 K CB -0.639 31.845 32.500 -0.026 0.000 0.714 253 K HN 0.530 nan 8.250 nan 0.000 0.440 254 T N -4.145 110.428 114.554 0.033 0.000 3.044 254 T HA 0.239 4.577 4.350 -0.020 0.000 0.250 254 T C 1.412 176.150 174.700 0.063 0.000 1.081 254 T CA 0.382 62.527 62.100 0.074 0.000 1.040 254 T CB 0.006 68.966 68.868 0.152 0.000 0.962 254 T HN 0.387 nan 8.240 nan 0.000 0.506 255 G N 0.837 109.668 108.800 0.052 0.000 2.162 255 G HA2 -0.222 3.726 3.960 -0.020 0.000 0.260 255 G HA3 -0.222 3.726 3.960 -0.020 0.000 0.260 255 G C 0.034 174.967 174.900 0.054 0.000 0.976 255 G CA 0.108 45.232 45.100 0.039 0.000 0.655 255 G HN 0.761 nan 8.290 nan 0.000 0.533 256 V N 1.998 121.982 119.914 0.115 0.000 2.334 256 V HA 0.444 4.552 4.120 -0.020 0.000 0.281 256 V C 1.410 177.625 176.094 0.202 0.000 1.016 256 V CA -0.823 61.552 62.300 0.126 0.000 0.832 256 V CB 0.775 32.679 31.823 0.134 0.000 0.999 256 V HN 0.892 nan 8.190 nan 0.000 0.439 257 C N 4.112 123.479 119.300 0.111 0.000 2.700 257 C HA 0.393 4.841 4.460 -0.020 0.000 0.397 257 C C 1.926 176.983 174.990 0.112 0.000 1.301 257 C CA -0.360 58.731 59.018 0.121 0.000 2.219 257 C CB 0.228 28.003 27.740 0.059 0.000 2.699 257 C HN 0.642 nan 8.230 nan 0.000 0.669 258 V N 2.112 122.104 119.914 0.129 0.000 2.392 258 V HA -0.158 3.950 4.120 -0.020 0.000 0.249 258 V C 2.609 178.659 176.094 -0.073 0.000 1.059 258 V CA 2.475 64.790 62.300 0.025 0.000 1.051 258 V CB -0.978 30.844 31.823 -0.001 0.000 0.658 258 V HN 0.943 nan 8.190 nan 0.000 0.455 259 E N 0.230 120.409 120.200 -0.034 0.000 2.130 259 E HA -0.215 4.123 4.350 -0.020 0.000 0.196 259 E C 2.347 178.907 176.600 -0.066 0.000 0.998 259 E CA 1.273 57.642 56.400 -0.052 0.000 0.806 259 E CB -0.345 29.333 29.700 -0.038 0.000 0.738 259 E HN 0.559 nan 8.360 nan 0.000 0.459 260 R N -0.408 120.054 120.500 -0.064 0.000 2.092 260 R HA -0.054 4.274 4.340 -0.020 0.000 0.231 260 R C 1.897 178.184 176.300 -0.023 0.000 1.119 260 R CA 0.762 56.823 56.100 -0.064 0.000 0.970 260 R CB -0.234 30.019 30.300 -0.078 0.000 0.864 260 R HN 0.110 nan 8.270 nan 0.000 0.440 261 L N 0.421 121.597 121.223 -0.077 0.000 2.109 261 L HA -0.073 4.255 4.340 -0.020 0.000 0.207 261 L C 2.107 178.885 176.870 -0.154 0.000 1.086 261 L CA 1.445 56.220 54.840 -0.109 0.000 0.760 261 L CB -0.449 41.442 42.059 -0.280 0.000 0.910 261 L HN 0.137 nan 8.230 nan 0.000 0.437 262 L N -1.394 119.706 121.223 -0.204 0.000 2.131 262 L HA -0.231 4.096 4.340 -0.020 0.000 0.210 262 L C 2.660 179.455 176.870 -0.124 0.000 1.092 262 L CA 1.099 55.764 54.840 -0.291 0.000 0.759 262 L CB -0.757 41.075 42.059 -0.379 0.000 0.903 262 L HN 0.434 nan 8.230 nan 0.000 0.435 263 H N 0.545 119.523 119.070 -0.153 0.000 2.389 263 H HA -0.100 4.444 4.556 -0.019 0.000 0.299 263 H C 2.095 177.329 175.328 -0.156 0.000 1.081 263 H CA 1.520 57.474 56.048 -0.156 0.000 1.345 263 H CB 0.377 30.061 29.762 -0.130 0.000 1.393 263 H HN 0.298 nan 8.280 nan 0.000 0.520 264 A N 1.324 124.170 122.820 0.044 0.000 1.902 264 A HA -0.087 4.221 4.320 -0.020 0.000 0.217 264 A C 2.782 180.289 177.584 -0.127 0.000 1.181 264 A CA 1.255 53.305 52.037 0.022 0.000 0.623 264 A CB -0.747 18.335 19.000 0.136 0.000 0.818 264 A HN 0.436 nan 8.150 nan 0.000 0.443 265 I N -0.794 119.675 120.570 -0.168 0.000 2.163 265 I HA -0.332 3.826 4.170 -0.020 0.000 0.243 265 I C 2.817 178.753 176.117 -0.303 0.000 1.085 265 I CA 1.916 63.118 61.300 -0.163 0.000 1.347 265 I CB -0.427 37.509 38.000 -0.107 0.000 1.044 265 I HN 0.501 nan 8.210 nan 0.000 0.408 266 Q N 0.443 119.905 119.800 -0.563 0.000 2.135 266 Q HA -0.194 4.134 4.340 -0.020 0.000 0.204 266 Q C 2.232 177.947 176.000 -0.475 0.000 0.981 266 Q CA 1.827 57.066 55.803 -0.940 0.000 0.856 266 Q CB 0.168 28.234 28.738 -1.119 0.000 0.902 266 Q HN 0.391 nan 8.270 nan 0.000 0.425 267 V N 0.266 119.980 119.914 -0.333 0.000 2.379 267 V HA -0.189 3.919 4.120 -0.020 0.000 0.243 267 V C 2.120 178.212 176.094 -0.003 0.000 1.035 267 V CA 1.112 63.321 62.300 -0.153 0.000 1.035 267 V CB -0.370 31.386 31.823 -0.111 0.000 0.673 267 V HN 0.370 nan 8.190 nan 0.000 0.457 268 L N 0.902 122.136 121.223 0.018 0.000 2.353 268 L HA -0.138 4.190 4.340 -0.020 0.000 0.220 268 L C 2.203 179.240 176.870 0.278 0.000 1.133 268 L CA 1.247 56.188 54.840 0.170 0.000 0.798 268 L CB -0.731 41.381 42.059 0.088 0.000 0.922 268 L HN 0.428 nan 8.230 nan 0.000 0.445 269 N N 0.875 119.683 118.700 0.179 0.000 2.520 269 N HA -0.184 4.544 4.740 -0.020 0.000 0.185 269 N C 1.571 177.209 175.510 0.212 0.000 1.068 269 N CA 0.900 54.099 53.050 0.249 0.000 0.911 269 N CB -0.077 38.592 38.487 0.305 0.000 0.961 269 N HN 0.407 nan 8.380 nan 0.000 0.446 270 N N -0.447 118.359 118.700 0.177 0.000 2.373 270 N HA 0.091 4.819 4.740 -0.020 0.000 0.181 270 N C 0.194 175.802 175.510 0.163 0.000 1.082 270 N CA 0.907 54.046 53.050 0.149 0.000 0.885 270 N CB 0.380 38.936 38.487 0.115 0.000 0.977 270 N HN 0.112 nan 8.380 nan 0.000 0.462 271 G N -0.361 108.581 108.800 0.238 0.000 2.316 271 G HA2 0.091 4.039 3.960 -0.020 0.000 0.468 271 G HA3 0.091 4.039 3.960 -0.020 0.000 0.468 271 G C -0.946 174.264 174.900 0.518 0.000 1.523 271 G CA -0.687 44.578 45.100 0.276 0.000 0.972 271 G HN -0.032 nan 8.290 nan 0.000 0.667 272 F N 1.554 121.615 119.950 0.186 0.000 2.765 272 F HA 0.339 4.859 4.527 -0.012 0.000 0.302 272 F C 2.232 178.147 175.800 0.190 0.000 1.111 272 F CA 0.464 58.641 58.000 0.296 0.000 1.359 272 F CB 0.152 39.332 39.000 0.300 0.000 1.097 272 F HN 1.654 nan 8.300 nan 0.000 0.577 273 G N 0.466 109.441 108.800 0.291 0.000 2.203 273 G HA2 -0.118 3.830 3.960 -0.020 0.000 0.263 273 G HA3 -0.118 3.830 3.960 -0.020 0.000 0.263 273 G C 1.361 176.301 174.900 0.068 0.000 1.012 273 G CA 0.440 45.626 45.100 0.143 0.000 0.749 273 G HN 1.170 nan 8.290 nan 0.000 0.512 274 G N -1.840 107.022 108.800 0.103 0.000 2.175 274 G HA2 -0.225 3.723 3.960 -0.020 0.000 0.244 274 G HA3 -0.225 3.723 3.960 -0.020 0.000 0.244 274 G C 0.393 175.298 174.900 0.009 0.000 0.982 274 G CA 1.081 46.208 45.100 0.045 0.000 0.641 274 G HN 0.969 nan 8.290 nan 0.000 0.527 275 K N -0.071 120.321 120.400 -0.014 0.000 2.168 275 K HA 0.689 4.997 4.320 -0.020 0.000 0.239 275 K C 0.228 176.959 176.600 0.217 0.000 0.999 275 K CA -0.603 55.591 56.287 -0.155 0.000 0.900 275 K CB 1.050 33.029 32.500 -0.869 0.000 1.111 275 K HN 0.304 nan 8.250 nan 0.000 0.452 276 Q N 0.446 120.384 119.800 0.231 0.000 2.416 276 Q HA 0.558 4.886 4.340 -0.020 0.000 0.279 276 Q C -0.876 175.499 176.000 0.625 0.000 1.101 276 Q CA -0.856 55.238 55.803 0.484 0.000 0.830 276 Q CB 2.305 31.220 28.738 0.295 0.000 1.402 276 Q HN 0.419 nan 8.270 nan 0.000 0.445 277 I N 2.477 123.445 120.570 0.663 0.000 2.503 277 I HA 0.113 4.271 4.170 -0.020 0.000 0.282 277 I C -0.783 175.630 176.117 0.492 0.000 1.059 277 I CA -0.589 61.025 61.300 0.524 0.000 1.081 277 I CB 1.517 39.738 38.000 0.367 0.000 1.210 277 I HN 0.560 nan 8.210 nan 0.000 0.450 278 L N 6.154 127.557 121.223 0.299 0.000 4.001 278 L HA -0.249 4.079 4.340 -0.020 0.000 0.413 278 L C 1.196 178.284 176.870 0.364 0.000 1.185 278 L CA 1.501 56.491 54.840 0.250 0.000 0.963 278 L CB -2.043 40.077 42.059 0.101 0.000 1.976 278 L HN 1.087 nan 8.230 nan 0.000 0.939 279 G N -3.748 105.231 108.800 0.298 0.000 2.159 279 G HA2 -0.319 3.629 3.960 -0.020 0.000 0.227 279 G HA3 -0.319 3.629 3.960 -0.020 0.000 0.227 279 G C -0.011 174.876 174.900 -0.022 0.000 0.986 279 G CA 0.064 45.227 45.100 0.106 0.000 0.651 279 G HN 0.397 nan 8.290 nan 0.000 0.523 280 Y N -0.040 120.432 120.300 0.288 0.000 2.509 280 Y HA 0.648 5.183 4.550 -0.024 0.000 0.341 280 Y C 1.213 177.259 175.900 0.245 0.000 1.038 280 Y CA -0.338 57.896 58.100 0.224 0.000 1.089 280 Y CB 2.345 40.934 38.460 0.214 0.000 1.241 280 Y HN -0.005 nan 8.280 nan 0.000 0.468 281 S N 0.306 116.094 115.700 0.147 0.000 2.554 281 S HA 0.188 4.646 4.470 -0.020 0.000 0.226 281 S C -0.329 173.790 174.600 -0.802 0.000 0.980 281 S CA -0.012 58.157 58.200 -0.051 0.000 0.939 281 S CB -0.153 63.038 63.200 -0.014 0.000 0.832 281 S HN 0.615 nan 8.310 nan 0.000 0.486 282 S N 0.183 115.284 115.700 -0.998 0.000 2.588 282 S HA 0.572 5.029 4.470 -0.020 0.000 0.269 282 S C -0.797 173.425 174.600 -0.629 0.000 1.157 282 S CA -1.067 56.390 58.200 -1.238 0.000 0.824 282 S CB 0.451 63.359 63.200 -0.487 0.000 1.126 282 S HN 0.153 nan 8.310 nan 0.000 0.464 283 L N 1.957 123.037 121.223 -0.239 0.000 2.559 283 L HA 0.171 4.499 4.340 -0.020 0.000 0.282 283 L C 0.403 177.092 176.870 -0.301 0.000 1.232 283 L CA 0.204 55.017 54.840 -0.045 0.000 0.885 283 L CB -0.249 41.895 42.059 0.141 0.000 1.131 283 L HN 0.821 nan 8.230 nan 0.000 0.498 284 N N 1.213 119.520 118.700 -0.655 0.000 2.354 284 N HA 0.197 4.924 4.740 -0.020 0.000 0.287 284 N C -0.395 174.854 175.510 -0.436 0.000 1.016 284 N CA -0.655 51.984 53.050 -0.684 0.000 0.871 284 N CB 1.195 38.956 38.487 -1.210 0.000 1.299 284 N HN 0.565 nan 8.380 nan 0.000 0.482 285 D N 2.190 122.447 120.400 -0.238 0.000 2.501 285 D HA 0.072 4.700 4.640 -0.020 0.000 0.226 285 D C 0.006 176.246 176.300 -0.100 0.000 1.198 285 D CA 0.098 54.033 54.000 -0.107 0.000 0.830 285 D CB 0.081 40.823 40.800 -0.096 0.000 1.014 285 D HN 0.623 nan 8.370 nan 0.000 0.496 286 E N -0.482 119.619 120.200 -0.165 0.000 2.299 286 E HA 0.072 4.409 4.350 -0.020 0.000 0.193 286 E C -0.289 176.098 176.600 -0.354 0.000 0.998 286 E CA 0.358 56.578 56.400 -0.299 0.000 0.851 286 E CB 0.212 29.630 29.700 -0.471 0.000 0.795 286 E HN 0.252 nan 8.360 nan 0.000 0.492 287 F N 1.291 121.237 119.950 -0.007 0.000 2.415 287 F HA 0.174 4.690 4.527 -0.019 0.000 0.348 287 F C 0.763 176.614 175.800 0.084 0.000 1.119 287 F CA -1.054 56.981 58.000 0.058 0.000 1.069 287 F CB 1.312 40.383 39.000 0.118 0.000 1.124 287 F HN -0.211 nan 8.300 nan 0.000 0.472 288 S N 3.332 119.163 115.700 0.218 0.000 2.669 288 S HA 0.395 4.853 4.470 -0.020 0.000 0.270 288 S C 1.342 176.037 174.600 0.160 0.000 1.225 288 S CA -0.784 57.516 58.200 0.166 0.000 0.991 288 S CB 0.767 64.025 63.200 0.097 0.000 0.987 288 S HN 0.666 nan 8.310 nan 0.000 0.552 289 I N -0.748 119.871 120.570 0.082 0.000 2.454 289 I HA -0.170 3.987 4.170 -0.020 0.000 0.254 289 I C 1.907 178.012 176.117 -0.020 0.000 1.156 289 I CA 1.162 62.441 61.300 -0.035 0.000 1.433 289 I CB -0.856 36.925 38.000 -0.365 0.000 1.082 289 I HN 0.543 nan 8.210 nan 0.000 0.432 290 N N 1.872 120.573 118.700 0.001 0.000 2.084 290 N HA -0.180 4.548 4.740 -0.020 0.000 0.190 290 N C 1.777 177.324 175.510 0.061 0.000 1.030 290 N CA 1.871 54.929 53.050 0.014 0.000 0.849 290 N CB -0.230 38.269 38.487 0.019 0.000 1.012 290 N HN 0.613 nan 8.380 nan 0.000 0.423 291 E N 0.722 120.985 120.200 0.104 0.000 2.072 291 E HA -0.080 4.258 4.350 -0.020 0.000 0.191 291 E C 2.176 178.871 176.600 0.159 0.000 0.985 291 E CA 0.686 57.177 56.400 0.151 0.000 0.801 291 E CB 0.009 29.848 29.700 0.231 0.000 0.750 291 E HN 0.073 nan 8.360 nan 0.000 0.452 292 V N 1.667 121.675 119.914 0.156 0.000 2.295 292 V HA -0.242 3.866 4.120 -0.020 0.000 0.246 292 V C 2.620 178.798 176.094 0.139 0.000 1.049 292 V CA 1.870 64.241 62.300 0.119 0.000 1.024 292 V CB -0.565 31.331 31.823 0.123 0.000 0.648 292 V HN 0.287 nan 8.190 nan 0.000 0.447 293 V N -0.940 119.059 119.914 0.142 0.000 2.427 293 V HA -0.214 3.893 4.120 -0.020 0.000 0.248 293 V C 2.303 178.526 176.094 0.214 0.000 1.051 293 V CA 2.361 64.798 62.300 0.228 0.000 1.048 293 V CB -0.843 31.006 31.823 0.042 0.000 0.666 293 V HN 0.543 nan 8.190 nan 0.000 0.456 294 K N -0.118 120.357 120.400 0.124 0.000 2.097 294 K HA -0.145 4.163 4.320 -0.020 0.000 0.205 294 K C 2.357 179.011 176.600 0.091 0.000 1.050 294 K CA 1.704 58.052 56.287 0.101 0.000 0.938 294 K CB -0.192 32.354 32.500 0.076 0.000 0.718 294 K HN 0.616 nan 8.250 nan 0.000 0.442 295 Q N -0.568 119.282 119.800 0.083 0.000 2.230 295 Q HA -0.024 4.304 4.340 -0.020 0.000 0.202 295 Q C 1.839 177.836 176.000 -0.006 0.000 0.963 295 Q CA 1.226 57.058 55.803 0.048 0.000 0.866 295 Q CB 0.200 28.972 28.738 0.056 0.000 0.931 295 Q HN 0.412 nan 8.270 nan 0.000 0.452 296 M N -1.833 117.750 119.600 -0.028 0.000 2.567 296 M HA 0.107 4.575 4.480 -0.020 0.000 0.261 296 M C 0.561 176.629 176.300 -0.386 0.000 1.180 296 M CA 0.619 55.789 55.300 -0.217 0.000 1.143 296 M CB 0.628 33.048 32.600 -0.300 0.000 1.319 296 M HN 0.081 nan 8.290 nan 0.000 0.490 297 F N -0.311 119.631 119.950 -0.014 0.000 2.724 297 F HA 0.389 4.903 4.527 -0.021 0.000 0.306 297 F C 1.637 177.431 175.800 -0.011 0.000 1.100 297 F CA 0.397 58.387 58.000 -0.017 0.000 1.255 297 F CB 0.422 39.404 39.000 -0.029 0.000 1.072 297 F HN 0.269 nan 8.300 nan 0.000 0.589 298 G N 1.358 110.243 108.800 0.142 0.000 2.155 298 G HA2 -0.242 3.706 3.960 -0.020 0.000 0.257 298 G HA3 -0.242 3.706 3.960 -0.020 0.000 0.257 298 G C -0.102 174.849 174.900 0.086 0.000 0.983 298 G CA 0.418 45.572 45.100 0.089 0.000 0.676 298 G HN 0.366 nan 8.290 nan 0.000 0.528 299 V N 0.113 120.090 119.914 0.104 0.000 2.715 299 V HA 0.717 4.825 4.120 -0.020 0.000 0.310 299 V C -0.570 175.544 176.094 0.032 0.000 1.054 299 V CA -1.383 60.949 62.300 0.053 0.000 0.928 299 V CB 1.666 33.505 31.823 0.027 0.000 1.007 299 V HN 0.243 nan 8.190 nan 0.000 0.437 300 N N 5.835 124.543 118.700 0.013 0.000 2.426 300 N HA 0.420 5.148 4.740 -0.020 0.000 0.275 300 N C -0.201 175.298 175.510 -0.018 0.000 1.019 300 N CA -0.265 52.788 53.050 0.005 0.000 0.941 300 N CB 1.830 40.322 38.487 0.009 0.000 1.123 300 N HN 0.602 nan 8.380 nan 0.000 0.486 301 L N 0.000 121.206 121.223 -0.029 0.000 2.949 301 L HA 0.000 4.328 4.340 -0.020 0.000 0.249 301 L CA 0.000 54.810 54.840 -0.049 0.000 0.813 301 L CB 0.000 42.020 42.059 -0.065 0.000 0.961 301 L HN 0.000 nan 8.230 nan 0.000 0.502