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 3il7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNVGIKGFGA YAPEKIIDNA YFEQFLDTSD EWISKMTGIK ERHWADDDQD DATA SEQUENCE TSDLAYEASV KAIADAGIQP EDIDMIIVAT ATGDMPFPTV ANMLQERLGT DATA SEQUENCE GKVASMDQLA ACSGFMYSMI TAKQYVQSGD YHNILVVGAD KLSKITDLTD DATA SEQUENCE RSTAVLFGDG AGAVIIGEVS EGRGIISYEM GSDGTGGKHL YLDKDTGKLK DATA SEQUENCE MNGREVFKFA VRIMGDASTR VVEKANLTSD DIDLFIPHQA NIRIMESARE DATA SEQUENCE RLGISKDKMS VSVNKYGNTS AASIPLSIDQ ELKNGKLKDD DTIVLVGFGG DATA SEQUENCE GLTWGAMTIK WGK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 2 N N 1.442 120.133 118.700 -0.015 0.000 2.414 2 N HA 0.540 5.280 4.740 -0.000 0.000 0.256 2 N C -1.426 174.070 175.510 -0.023 0.000 1.029 2 N CA -0.175 52.867 53.050 -0.013 0.000 0.948 2 N CB 1.900 40.380 38.487 -0.012 0.000 1.102 2 N HN 0.479 nan 8.380 nan 0.000 0.496 3 V N 1.010 120.913 119.914 -0.019 0.000 2.459 3 V HA 0.825 4.945 4.120 -0.000 0.000 0.295 3 V C 0.785 176.857 176.094 -0.036 0.000 1.029 3 V CA -0.582 61.700 62.300 -0.030 0.000 0.874 3 V CB 1.403 33.212 31.823 -0.025 0.000 0.985 3 V HN 0.781 nan 8.190 nan 0.000 0.438 4 G N 3.512 112.277 108.800 -0.057 0.000 2.846 4 G HA2 0.646 4.606 3.960 -0.000 0.000 0.299 4 G HA3 0.646 4.606 3.960 -0.000 0.000 0.299 4 G C -1.316 173.516 174.900 -0.112 0.000 1.242 4 G CA -0.764 44.288 45.100 -0.079 0.000 0.800 4 G HN 0.525 nan 8.290 nan 0.000 0.538 5 I N 1.597 122.052 120.570 -0.192 0.000 2.307 5 I HA 0.241 4.411 4.170 -0.000 0.000 0.289 5 I C 0.960 176.895 176.117 -0.304 0.000 1.021 5 I CA -0.409 60.747 61.300 -0.241 0.000 1.224 5 I CB 1.673 39.454 38.000 -0.365 0.000 1.376 5 I HN 0.680 nan 8.210 nan 0.000 0.470 6 K N 4.323 124.624 120.400 -0.165 0.000 2.372 6 K HA 0.432 4.752 4.320 -0.000 0.000 0.200 6 K C 0.340 176.892 176.600 -0.079 0.000 1.022 6 K CA -0.163 56.044 56.287 -0.133 0.000 1.125 6 K CB 0.828 33.284 32.500 -0.073 0.000 0.855 6 K HN 0.646 nan 8.250 nan 0.000 0.524 7 G N 1.312 110.082 108.800 -0.050 0.000 2.750 7 G HA2 0.447 4.407 3.960 -0.000 0.000 0.298 7 G HA3 0.447 4.407 3.960 -0.000 0.000 0.298 7 G C -2.326 172.658 174.900 0.141 0.000 1.412 7 G CA -0.685 44.437 45.100 0.037 0.000 1.078 7 G HN 0.156 nan 8.290 nan 0.000 0.573 8 F N 1.769 121.761 119.950 0.070 0.000 2.565 8 F HA 0.849 5.376 4.527 -0.000 0.000 0.313 8 F C 0.027 175.898 175.800 0.119 0.000 1.091 8 F CA -0.300 57.792 58.000 0.153 0.000 0.915 8 F CB 2.548 41.754 39.000 0.344 0.000 1.208 8 F HN 0.821 nan 8.300 nan 0.000 0.453 9 G N 2.700 110.828 108.800 -1.119 0.000 2.746 9 G HA2 0.766 4.726 3.960 -0.000 0.000 0.297 9 G HA3 0.766 4.726 3.960 -0.000 0.000 0.297 9 G C -2.310 172.029 174.900 -0.935 0.000 1.426 9 G CA -0.393 44.246 45.100 -0.769 0.000 0.989 9 G HN 1.074 nan 8.290 nan 0.000 0.520 10 A N 0.544 123.084 122.820 -0.468 0.000 2.566 10 A HA 0.946 5.266 4.320 -0.000 0.000 0.292 10 A C -1.888 175.673 177.584 -0.038 0.000 1.112 10 A CA -0.854 51.034 52.037 -0.249 0.000 0.707 10 A CB 2.101 21.065 19.000 -0.060 0.000 1.302 10 A HN 1.951 nan 8.150 nan 0.000 0.409 11 Y N -0.242 119.935 120.300 -0.206 0.000 2.465 11 Y HA 0.564 5.114 4.550 -0.000 0.000 0.323 11 Y C -0.870 174.907 175.900 -0.205 0.000 1.191 11 Y CA 0.050 58.050 58.100 -0.167 0.000 1.082 11 Y CB 1.176 39.556 38.460 -0.132 0.000 1.334 11 Y HN 1.357 nan 8.280 nan 0.000 0.449 12 A N 6.895 129.118 122.820 -0.994 0.000 2.371 12 A HA 0.857 5.177 4.320 -0.000 0.000 0.311 12 A C -2.989 174.039 177.584 -0.928 0.000 1.068 12 A CA -2.126 49.428 52.037 -0.806 0.000 0.744 12 A CB 1.296 19.786 19.000 -0.849 0.000 1.239 12 A HN 0.493 nan 8.150 nan 0.000 0.435 13 P HA 0.040 nan 4.420 nan 0.000 0.271 13 P C 0.398 177.751 177.300 0.087 0.000 1.233 13 P CA 0.169 63.252 63.100 -0.029 0.000 0.795 13 P CB 0.574 32.374 31.700 0.167 0.000 0.936 14 E N -0.224 120.053 120.200 0.129 0.000 2.230 14 E HA -0.067 4.283 4.350 -0.000 0.000 0.192 14 E C 0.544 177.198 176.600 0.091 0.000 0.987 14 E CA 0.422 56.899 56.400 0.129 0.000 0.841 14 E CB 0.016 29.781 29.700 0.108 0.000 0.783 14 E HN 0.339 nan 8.360 nan 0.000 0.481 15 K N 2.087 122.534 120.400 0.079 0.000 2.363 15 K HA 0.126 4.446 4.320 -0.000 0.000 0.289 15 K C -0.666 175.855 176.600 -0.132 0.000 1.063 15 K CA -0.008 56.278 56.287 -0.002 0.000 0.967 15 K CB 0.225 32.752 32.500 0.044 0.000 0.987 15 K HN -0.046 nan 8.250 nan 0.000 0.473 16 I N 5.794 126.217 120.570 -0.245 0.000 2.365 16 I HA 0.197 4.367 4.170 -0.000 0.000 0.291 16 I C -0.071 175.822 176.117 -0.374 0.000 1.004 16 I CA -0.741 60.307 61.300 -0.419 0.000 1.311 16 I CB 1.167 38.934 38.000 -0.389 0.000 1.401 16 I HN 0.460 nan 8.210 nan 0.000 0.491 17 I N 5.613 125.901 120.570 -0.470 0.000 2.382 17 I HA 0.258 4.428 4.170 -0.000 0.000 0.286 17 I C -0.338 175.602 176.117 -0.296 0.000 1.002 17 I CA -0.602 60.365 61.300 -0.555 0.000 1.135 17 I CB 1.186 38.545 38.000 -1.067 0.000 1.288 17 I HN 0.461 nan 8.210 nan 0.000 0.448 18 D N 5.093 125.401 120.400 -0.154 0.000 2.329 18 D HA 0.140 4.780 4.640 -0.000 0.000 0.246 18 D C 1.031 177.401 176.300 0.116 0.000 1.111 18 D CA -0.382 53.600 54.000 -0.030 0.000 0.941 18 D CB 0.993 41.785 40.800 -0.014 0.000 1.169 18 D HN 0.292 nan 8.370 nan 0.000 0.441 19 N N 0.724 119.486 118.700 0.103 0.000 2.149 19 N HA -0.150 4.590 4.740 -0.000 0.000 0.188 19 N C 1.487 177.136 175.510 0.230 0.000 1.019 19 N CA 1.003 54.153 53.050 0.166 0.000 0.857 19 N CB -0.347 38.170 38.487 0.050 0.000 0.997 19 N HN 0.528 nan 8.380 nan 0.000 0.426 20 A N -0.333 122.564 122.820 0.127 0.000 2.259 20 A HA -0.143 4.177 4.320 -0.000 0.000 0.212 20 A C 1.845 179.466 177.584 0.063 0.000 1.178 20 A CA 0.491 52.574 52.037 0.075 0.000 0.734 20 A CB -0.796 18.224 19.000 0.034 0.000 0.774 20 A HN 0.483 nan 8.150 nan 0.000 0.481 21 Y N -1.055 119.231 120.300 -0.023 0.000 2.395 21 Y HA -0.012 4.538 4.550 -0.000 0.000 0.293 21 Y C 1.313 176.973 175.900 -0.400 0.000 1.123 21 Y CA 1.290 59.272 58.100 -0.197 0.000 1.227 21 Y CB -0.081 38.186 38.460 -0.322 0.000 1.012 21 Y HN 0.281 nan 8.280 nan 0.000 0.552 22 F N 0.376 120.115 119.950 -0.352 0.000 2.664 22 F HA 0.066 4.593 4.527 -0.000 0.000 0.296 22 F C 1.929 177.285 175.800 -0.739 0.000 1.125 22 F CA 0.656 58.190 58.000 -0.776 0.000 1.444 22 F CB -0.445 38.336 39.000 -0.364 0.000 1.114 22 F HN 0.019 nan 8.300 nan 0.000 0.576 23 E N 0.631 120.686 120.200 -0.242 0.000 2.209 23 E HA -0.273 4.077 4.350 -0.000 0.000 0.196 23 E C 2.086 178.540 176.600 -0.243 0.000 0.993 23 E CA 1.404 57.686 56.400 -0.195 0.000 0.819 23 E CB -0.303 29.332 29.700 -0.108 0.000 0.745 23 E HN 0.633 nan 8.360 nan 0.000 0.477 24 Q N -0.070 119.522 119.800 -0.347 0.000 2.297 24 Q HA -0.122 4.218 4.340 -0.000 0.000 0.204 24 Q C 1.147 177.094 176.000 -0.087 0.000 0.962 24 Q CA 1.135 56.813 55.803 -0.209 0.000 0.879 24 Q CB -0.121 28.508 28.738 -0.182 0.000 0.947 24 Q HN 0.492 nan 8.270 nan 0.000 0.462 25 F N -1.594 118.298 119.950 -0.096 0.000 2.859 25 F HA 0.569 5.096 4.527 -0.000 0.000 0.324 25 F C -0.573 175.228 175.800 0.002 0.000 1.158 25 F CA -0.924 57.046 58.000 -0.050 0.000 1.147 25 F CB 0.496 39.459 39.000 -0.062 0.000 1.137 25 F HN -0.186 nan 8.300 nan 0.000 0.516 26 L N 0.596 121.728 121.223 -0.151 0.000 2.518 26 L HA 0.340 4.680 4.340 -0.000 0.000 0.257 26 L C -1.188 175.598 176.870 -0.140 0.000 0.980 26 L CA -0.935 53.860 54.840 -0.075 0.000 0.837 26 L CB 2.182 44.217 42.059 -0.040 0.000 1.410 26 L HN -0.209 nan 8.230 nan 0.000 0.410 27 D N 1.821 122.123 120.400 -0.163 0.000 2.619 27 D HA 0.235 4.875 4.640 -0.000 0.000 0.224 27 D C -0.253 175.822 176.300 -0.374 0.000 1.133 27 D CA 0.148 54.011 54.000 -0.229 0.000 1.017 27 D CB 0.164 40.826 40.800 -0.230 0.000 1.077 27 D HN 0.629 nan 8.370 nan 0.000 0.503 28 T N -1.552 112.843 114.554 -0.265 0.000 2.742 28 T HA 0.833 5.183 4.350 -0.000 0.000 0.282 28 T C -0.432 174.237 174.700 -0.051 0.000 1.025 28 T CA -0.778 61.190 62.100 -0.219 0.000 1.020 28 T CB 1.639 70.459 68.868 -0.080 0.000 1.317 28 T HN 0.230 nan 8.240 nan 0.000 0.538 29 S N -1.092 114.668 115.700 0.100 0.000 2.586 29 S HA 0.315 4.785 4.470 -0.000 0.000 0.277 29 S C 0.126 174.802 174.600 0.127 0.000 1.131 29 S CA -0.211 58.043 58.200 0.090 0.000 0.848 29 S CB 1.116 64.360 63.200 0.073 0.000 1.091 29 S HN 0.863 nan 8.310 nan 0.000 0.453 30 D N 1.070 121.512 120.400 0.070 0.000 2.116 30 D HA -0.228 4.412 4.640 -0.000 0.000 0.193 30 D C 1.549 177.868 176.300 0.032 0.000 0.998 30 D CA 2.244 56.268 54.000 0.041 0.000 0.836 30 D CB -0.032 40.779 40.800 0.018 0.000 0.951 30 D HN 0.683 nan 8.370 nan 0.000 0.449 31 E N -0.950 119.278 120.200 0.046 0.000 2.049 31 E HA -0.226 4.124 4.350 -0.000 0.000 0.198 31 E C 1.985 178.607 176.600 0.036 0.000 1.007 31 E CA 1.338 57.758 56.400 0.032 0.000 0.809 31 E CB -0.450 29.278 29.700 0.047 0.000 0.749 31 E HN 0.526 nan 8.360 nan 0.000 0.450 32 W N 1.397 122.663 121.300 -0.057 0.000 2.311 32 W HA -0.228 4.432 4.660 -0.000 0.000 0.326 32 W C 2.119 178.590 176.519 -0.080 0.000 1.239 32 W CA 2.371 59.677 57.345 -0.065 0.000 1.258 32 W CB -0.657 28.763 29.460 -0.067 0.000 1.165 32 W HN 0.078 nan 8.180 nan 0.000 0.466 33 I N 0.263 120.793 120.570 -0.067 0.000 2.118 33 I HA -0.433 3.737 4.170 -0.000 0.000 0.241 33 I C 2.526 178.455 176.117 -0.315 0.000 1.070 33 I CA 1.962 63.092 61.300 -0.284 0.000 1.327 33 I CB -1.218 36.739 38.000 -0.071 0.000 1.034 33 I HN -0.079 nan 8.210 nan 0.000 0.405 34 S N 0.364 115.954 115.700 -0.183 0.000 2.370 34 S HA -0.249 4.221 4.470 -0.000 0.000 0.226 34 S C 2.017 176.500 174.600 -0.195 0.000 1.033 34 S CA 1.555 59.661 58.200 -0.156 0.000 1.011 34 S CB -0.316 62.827 63.200 -0.096 0.000 0.852 34 S HN 0.399 nan 8.310 nan 0.000 0.457 35 K N 0.429 120.689 120.400 -0.234 0.000 2.057 35 K HA -0.025 4.295 4.320 -0.000 0.000 0.206 35 K C 1.946 178.353 176.600 -0.320 0.000 1.050 35 K CA 1.122 57.266 56.287 -0.240 0.000 0.935 35 K CB -0.138 32.228 32.500 -0.223 0.000 0.715 35 K HN 0.236 nan 8.250 nan 0.000 0.439 36 M N 0.428 119.709 119.600 -0.531 0.000 2.288 36 M HA -0.052 4.428 4.480 -0.000 0.000 0.266 36 M C 1.944 178.019 176.300 -0.375 0.000 1.072 36 M CA 1.627 56.585 55.300 -0.571 0.000 1.132 36 M CB -0.348 31.615 32.600 -1.061 0.000 1.386 36 M HN 0.373 nan 8.290 nan 0.000 0.432 37 T N -5.495 108.862 114.554 -0.328 0.000 2.969 37 T HA 0.404 4.753 4.350 -0.000 0.000 0.258 37 T C 1.346 175.959 174.700 -0.146 0.000 0.962 37 T CA 0.767 62.742 62.100 -0.207 0.000 0.903 37 T CB 0.501 69.235 68.868 -0.223 0.000 1.177 37 T HN 0.440 nan 8.240 nan 0.000 0.511 38 G N 1.860 110.566 108.800 -0.156 0.000 2.159 38 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.256 38 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.256 38 G C -0.019 174.820 174.900 -0.101 0.000 0.977 38 G CA 0.175 45.209 45.100 -0.111 0.000 0.652 38 G HN 0.701 nan 8.290 nan 0.000 0.531 39 I N -0.206 120.293 120.570 -0.118 0.000 2.499 39 I HA 0.412 4.582 4.170 -0.000 0.000 0.296 39 I C 1.164 177.226 176.117 -0.092 0.000 0.992 39 I CA -0.674 60.568 61.300 -0.097 0.000 1.297 39 I CB 1.430 39.370 38.000 -0.101 0.000 1.410 39 I HN -0.160 nan 8.210 nan 0.000 0.507 40 K N 3.213 123.567 120.400 -0.077 0.000 2.474 40 K HA 0.210 4.530 4.320 -0.000 0.000 0.202 40 K C -0.236 176.327 176.600 -0.062 0.000 1.248 40 K CA 0.482 56.729 56.287 -0.067 0.000 0.946 40 K CB 0.985 33.444 32.500 -0.069 0.000 1.102 40 K HN 0.833 nan 8.250 nan 0.000 0.541 41 E N 0.098 120.255 120.200 -0.071 0.000 2.388 41 E HA 0.460 4.810 4.350 -0.000 0.000 0.281 41 E C -1.365 175.195 176.600 -0.067 0.000 1.046 41 E CA -0.970 55.374 56.400 -0.092 0.000 0.825 41 E CB 1.289 30.910 29.700 -0.132 0.000 1.243 41 E HN -0.163 nan 8.360 nan 0.000 0.438 42 R N 0.386 120.824 120.500 -0.103 0.000 2.867 42 R HA 0.541 4.881 4.340 -0.000 0.000 0.268 42 R C -0.769 175.482 176.300 -0.081 0.000 1.014 42 R CA -0.882 55.239 56.100 0.035 0.000 0.946 42 R CB 0.982 31.349 30.300 0.112 0.000 1.208 42 R HN 0.487 nan 8.270 nan 0.000 0.477 43 H N -0.035 119.113 119.070 0.131 0.000 2.458 43 H HA 0.314 4.870 4.556 -0.000 0.000 0.330 43 H C -0.801 174.737 175.328 0.350 0.000 1.111 43 H CA -0.231 55.899 56.048 0.136 0.000 1.245 43 H CB 1.341 31.187 29.762 0.141 0.000 1.456 43 H HN 0.296 nan 8.280 nan 0.000 0.488 44 W N 1.085 122.441 121.300 0.093 0.000 2.739 44 W HA 0.460 5.120 4.660 -0.000 0.000 0.331 44 W C -0.226 176.326 176.519 0.055 0.000 1.049 44 W CA -1.141 56.241 57.345 0.061 0.000 1.234 44 W CB 1.231 30.694 29.460 0.005 0.000 1.404 44 W HN 0.609 nan 8.180 nan 0.000 0.477 45 A N 3.257 126.216 122.820 0.232 0.000 2.407 45 A HA 0.377 4.697 4.320 -0.000 0.000 0.248 45 A C 0.417 178.070 177.584 0.116 0.000 1.082 45 A CA -0.194 51.937 52.037 0.156 0.000 0.785 45 A CB 0.222 19.288 19.000 0.110 0.000 1.020 45 A HN 0.558 nan 8.150 nan 0.000 0.489 46 D N 0.736 121.198 120.400 0.104 0.000 2.352 46 D HA 0.014 4.654 4.640 -0.000 0.000 0.238 46 D C 0.459 176.781 176.300 0.038 0.000 1.286 46 D CA -0.128 53.917 54.000 0.074 0.000 0.923 46 D CB 0.413 41.253 40.800 0.066 0.000 1.146 46 D HN 0.538 nan 8.370 nan 0.000 0.471 47 D N -0.058 120.356 120.400 0.025 0.000 2.178 47 D HA -0.141 4.499 4.640 -0.000 0.000 0.202 47 D C 1.088 177.385 176.300 -0.004 0.000 0.974 47 D CA 0.977 54.978 54.000 0.001 0.000 0.841 47 D CB -0.087 40.713 40.800 0.000 0.000 0.953 47 D HN 0.518 nan 8.370 nan 0.000 0.478 48 D N 0.190 120.593 120.400 0.005 0.000 2.336 48 D HA -0.087 4.553 4.640 -0.000 0.000 0.228 48 D C 0.234 176.535 176.300 0.002 0.000 1.120 48 D CA -0.030 53.969 54.000 -0.002 0.000 0.839 48 D CB -0.234 40.566 40.800 0.001 0.000 0.932 48 D HN 0.190 nan 8.370 nan 0.000 0.509 49 Q N 0.937 120.745 119.800 0.013 0.000 2.558 49 Q HA 0.171 4.511 4.340 -0.000 0.000 0.252 49 Q C -1.057 174.953 176.000 0.016 0.000 1.015 49 Q CA -0.669 55.148 55.803 0.024 0.000 0.720 49 Q CB 0.910 29.686 28.738 0.063 0.000 1.215 49 Q HN -0.100 nan 8.270 nan 0.000 0.500 50 D N 0.854 121.251 120.400 -0.005 0.000 2.414 50 D HA 0.122 4.762 4.640 -0.000 0.000 0.259 50 D C 0.781 177.078 176.300 -0.005 0.000 1.269 50 D CA 0.035 54.025 54.000 -0.017 0.000 1.028 50 D CB 1.513 42.293 40.800 -0.035 0.000 1.093 50 D HN 0.492 nan 8.370 nan 0.000 0.545 51 T N -0.508 114.036 114.554 -0.017 0.000 2.759 51 T HA -0.157 4.193 4.350 -0.000 0.000 0.269 51 T C 1.868 176.565 174.700 -0.005 0.000 1.042 51 T CA 1.862 63.955 62.100 -0.011 0.000 1.140 51 T CB -0.233 68.618 68.868 -0.028 0.000 0.864 51 T HN 0.457 nan 8.240 nan 0.000 0.455 52 S N 1.866 117.558 115.700 -0.013 0.000 2.383 52 S HA -0.148 4.322 4.470 -0.000 0.000 0.227 52 S C 1.669 176.277 174.600 0.013 0.000 1.026 52 S CA 0.959 59.155 58.200 -0.007 0.000 0.981 52 S CB -0.397 62.787 63.200 -0.027 0.000 0.818 52 S HN 0.404 nan 8.310 nan 0.000 0.472 53 D N 1.572 121.973 120.400 0.001 0.000 2.117 53 D HA -0.026 4.614 4.640 -0.000 0.000 0.197 53 D C 1.838 178.138 176.300 -0.001 0.000 0.987 53 D CA 0.933 54.937 54.000 0.007 0.000 0.829 53 D CB -0.219 40.581 40.800 -0.000 0.000 0.961 53 D HN 0.290 nan 8.370 nan 0.000 0.460 54 L N 1.239 122.474 121.223 0.020 0.000 2.027 54 L HA -0.048 4.292 4.340 -0.000 0.000 0.206 54 L C 2.586 179.441 176.870 -0.025 0.000 1.074 54 L CA 1.136 56.001 54.840 0.041 0.000 0.745 54 L CB -1.389 40.747 42.059 0.128 0.000 0.898 54 L HN -0.076 nan 8.230 nan 0.000 0.433 55 A N -1.424 121.393 122.820 -0.005 0.000 1.940 55 A HA -0.315 4.005 4.320 -0.000 0.000 0.219 55 A C 2.370 179.941 177.584 -0.023 0.000 1.176 55 A CA 1.925 53.950 52.037 -0.021 0.000 0.631 55 A CB -1.090 17.909 19.000 -0.001 0.000 0.814 55 A HN 0.533 nan 8.150 nan 0.000 0.446 56 Y N 0.573 120.800 120.300 -0.121 0.000 2.200 56 Y HA -0.192 4.358 4.550 -0.000 0.000 0.290 56 Y C 2.397 178.192 175.900 -0.175 0.000 1.137 56 Y CA 1.970 59.992 58.100 -0.129 0.000 1.163 56 Y CB 0.006 38.394 38.460 -0.121 0.000 0.988 56 Y HN 0.332 nan 8.280 nan 0.000 0.518 57 E N 0.626 120.606 120.200 -0.367 0.000 2.051 57 E HA -0.227 4.123 4.350 -0.000 0.000 0.192 57 E C 2.437 178.800 176.600 -0.395 0.000 0.991 57 E CA 1.168 57.238 56.400 -0.550 0.000 0.799 57 E CB -0.786 28.339 29.700 -0.959 0.000 0.748 57 E HN 0.599 nan 8.360 nan 0.000 0.449 58 A N 1.240 123.903 122.820 -0.262 0.000 1.940 58 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 58 A C 2.508 179.949 177.584 -0.240 0.000 1.176 58 A CA 1.900 53.813 52.037 -0.206 0.000 0.631 58 A CB -0.478 18.420 19.000 -0.171 0.000 0.814 58 A HN 0.173 nan 8.150 nan 0.000 0.446 59 S N -0.593 114.967 115.700 -0.234 0.000 2.368 59 S HA -0.100 4.369 4.470 -0.000 0.000 0.224 59 S C 1.883 176.347 174.600 -0.226 0.000 1.029 59 S CA 1.246 59.329 58.200 -0.194 0.000 0.988 59 S CB -0.433 62.685 63.200 -0.138 0.000 0.838 59 S HN 0.336 nan 8.310 nan 0.000 0.462 60 V N 2.279 121.979 119.914 -0.357 0.000 2.392 60 V HA -0.235 3.885 4.120 -0.000 0.000 0.249 60 V C 2.225 178.200 176.094 -0.197 0.000 1.059 60 V CA 1.702 63.807 62.300 -0.324 0.000 1.051 60 V CB -0.575 30.943 31.823 -0.509 0.000 0.658 60 V HN 0.453 nan 8.190 nan 0.000 0.455 61 K N 0.252 120.538 120.400 -0.190 0.000 2.057 61 K HA -0.040 4.280 4.320 -0.000 0.000 0.206 61 K C 2.281 178.826 176.600 -0.091 0.000 1.050 61 K CA 1.370 57.585 56.287 -0.120 0.000 0.935 61 K CB -0.409 32.020 32.500 -0.117 0.000 0.715 61 K HN 0.455 nan 8.250 nan 0.000 0.439 62 A N 1.293 124.036 122.820 -0.127 0.000 2.019 62 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 62 A C 2.042 179.602 177.584 -0.040 0.000 1.164 62 A CA 1.125 53.113 52.037 -0.081 0.000 0.644 62 A CB -0.539 18.396 19.000 -0.109 0.000 0.805 62 A HN 0.176 nan 8.150 nan 0.000 0.449 63 I N -0.765 119.770 120.570 -0.059 0.000 2.333 63 I HA -0.178 3.992 4.170 -0.000 0.000 0.246 63 I C 2.871 178.974 176.117 -0.023 0.000 1.106 63 I CA 0.928 62.205 61.300 -0.038 0.000 1.411 63 I CB -0.199 37.770 38.000 -0.051 0.000 1.082 63 I HN 0.341 nan 8.210 nan 0.000 0.420 64 A N -0.152 122.651 122.820 -0.029 0.000 1.929 64 A HA -0.229 4.091 4.320 -0.000 0.000 0.216 64 A C 2.144 179.733 177.584 0.009 0.000 1.176 64 A CA 1.584 53.614 52.037 -0.012 0.000 0.628 64 A CB -0.555 18.435 19.000 -0.018 0.000 0.816 64 A HN 0.424 nan 8.150 nan 0.000 0.444 65 D N 0.249 120.660 120.400 0.019 0.000 2.144 65 D HA -0.069 4.571 4.640 -0.000 0.000 0.200 65 D C 1.934 178.259 176.300 0.042 0.000 0.978 65 D CA 1.220 55.251 54.000 0.053 0.000 0.833 65 D CB 0.007 40.864 40.800 0.096 0.000 0.961 65 D HN 0.342 nan 8.370 nan 0.000 0.470 66 A N 0.098 122.931 122.820 0.022 0.000 2.119 66 A HA 0.225 4.545 4.320 -0.000 0.000 0.217 66 A C 1.634 179.223 177.584 0.009 0.000 1.153 66 A CA 1.324 53.367 52.037 0.010 0.000 0.692 66 A CB -0.486 18.516 19.000 0.004 0.000 0.799 66 A HN 0.400 nan 8.150 nan 0.000 0.458 67 G N -0.168 108.639 108.800 0.011 0.000 2.298 67 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.287 67 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.287 67 G C -0.009 174.895 174.900 0.007 0.000 1.075 67 G CA 0.588 45.694 45.100 0.010 0.000 0.960 67 G HN 1.559 nan 8.290 nan 0.000 0.502 68 I N -4.836 115.736 120.570 0.004 0.000 3.191 68 I HA 0.807 4.977 4.170 -0.000 0.000 0.313 68 I C -0.455 175.662 176.117 -0.001 0.000 1.193 68 I CA -1.625 59.677 61.300 0.003 0.000 0.968 68 I CB 1.771 39.775 38.000 0.007 0.000 1.262 68 I HN -0.061 nan 8.210 nan 0.000 0.456 69 Q N 2.437 122.236 119.800 -0.002 0.000 2.205 69 Q HA 0.425 4.765 4.340 -0.000 0.000 0.249 69 Q C -2.019 173.979 176.000 -0.003 0.000 0.948 69 Q CA -2.250 53.551 55.803 -0.003 0.000 0.895 69 Q CB 1.643 30.379 28.738 -0.003 0.000 1.249 69 Q HN 0.473 nan 8.270 nan 0.000 0.458 70 P HA -0.125 nan 4.420 nan 0.000 0.222 70 P C 0.190 177.491 177.300 0.002 0.000 1.147 70 P CA 1.049 64.150 63.100 0.002 0.000 0.790 70 P CB 0.570 32.276 31.700 0.009 0.000 0.780 71 E N 0.237 120.436 120.200 -0.002 0.000 2.268 71 E HA -0.118 4.232 4.350 -0.000 0.000 0.195 71 E C 1.241 177.833 176.600 -0.013 0.000 0.995 71 E CA 0.925 57.320 56.400 -0.007 0.000 0.836 71 E CB -0.665 29.029 29.700 -0.010 0.000 0.763 71 E HN 0.336 nan 8.360 nan 0.000 0.491 72 D N -0.258 120.136 120.400 -0.009 0.000 2.340 72 D HA 0.030 4.670 4.640 -0.000 0.000 0.220 72 D C 0.156 176.458 176.300 0.002 0.000 1.039 72 D CA 0.138 54.132 54.000 -0.011 0.000 0.866 72 D CB 0.181 40.979 40.800 -0.005 0.000 0.913 72 D HN 0.228 nan 8.370 nan 0.000 0.523 73 I N 1.930 122.504 120.570 0.007 0.000 2.452 73 I HA -0.029 4.141 4.170 -0.000 0.000 0.287 73 I C 0.981 177.112 176.117 0.024 0.000 1.079 73 I CA -0.019 61.293 61.300 0.020 0.000 1.387 73 I CB 0.993 39.002 38.000 0.015 0.000 1.404 73 I HN -0.283 nan 8.210 nan 0.000 0.522 74 D N 6.671 127.103 120.400 0.053 0.000 2.354 74 D HA 0.137 4.777 4.640 -0.000 0.000 0.209 74 D C 0.282 176.666 176.300 0.141 0.000 1.015 74 D CA 0.741 54.783 54.000 0.071 0.000 0.867 74 D CB 0.724 41.585 40.800 0.101 0.000 0.933 74 D HN 0.473 nan 8.370 nan 0.000 0.520 75 M N 0.210 119.865 119.600 0.091 0.000 2.624 75 M HA 0.229 4.708 4.480 -0.000 0.000 0.286 75 M C -2.339 173.950 176.300 -0.018 0.000 1.095 75 M CA -0.376 54.947 55.300 0.038 0.000 0.865 75 M CB 1.653 34.254 32.600 0.001 0.000 1.762 75 M HN -0.306 nan 8.290 nan 0.000 0.527 76 I N 4.757 125.307 120.570 -0.033 0.000 2.436 76 I HA 0.521 4.691 4.170 -0.000 0.000 0.289 76 I C -1.069 175.019 176.117 -0.047 0.000 1.010 76 I CA -0.639 60.644 61.300 -0.028 0.000 1.098 76 I CB 1.964 39.962 38.000 -0.004 0.000 1.266 76 I HN 0.558 nan 8.210 nan 0.000 0.434 77 I N 6.847 127.391 120.570 -0.042 0.000 2.439 77 I HA 0.358 4.528 4.170 -0.000 0.000 0.283 77 I C -0.730 175.395 176.117 0.012 0.000 1.023 77 I CA -0.830 60.448 61.300 -0.037 0.000 1.100 77 I CB 1.941 39.897 38.000 -0.073 0.000 1.238 77 I HN 0.160 nan 8.210 nan 0.000 0.445 78 V N 5.362 125.284 119.914 0.014 0.000 2.347 78 V HA 0.542 4.662 4.120 -0.000 0.000 0.280 78 V C 0.549 176.663 176.094 0.032 0.000 1.021 78 V CA -0.599 61.719 62.300 0.031 0.000 0.847 78 V CB 1.429 33.260 31.823 0.013 0.000 0.990 78 V HN 0.810 nan 8.190 nan 0.000 0.444 79 A N 3.832 126.693 122.820 0.069 0.000 2.309 79 A HA 0.763 5.083 4.320 -0.000 0.000 0.290 79 A C 0.159 177.751 177.584 0.014 0.000 1.206 79 A CA -0.141 51.929 52.037 0.055 0.000 0.850 79 A CB 0.798 19.880 19.000 0.137 0.000 1.118 79 A HN 0.878 nan 8.150 nan 0.000 0.523 80 T N 0.656 115.198 114.554 -0.020 0.000 2.977 80 T HA 0.498 4.848 4.350 -0.000 0.000 0.345 80 T C 0.123 174.789 174.700 -0.057 0.000 1.562 80 T CA 0.384 62.460 62.100 -0.040 0.000 1.090 80 T CB 1.120 69.968 68.868 -0.033 0.000 1.383 80 T HN 1.357 nan 8.240 nan 0.000 0.484 81 A N 1.909 124.684 122.820 -0.074 0.000 2.390 81 A HA 0.388 4.708 4.320 -0.000 0.000 0.232 81 A C 1.273 178.811 177.584 -0.078 0.000 1.233 81 A CA 0.887 52.874 52.037 -0.082 0.000 0.907 81 A CB 0.012 18.947 19.000 -0.108 0.000 0.967 81 A HN 1.101 nan 8.150 nan 0.000 0.512 82 T N -2.550 111.960 114.554 -0.072 0.000 3.415 82 T HA 0.472 4.822 4.350 -0.000 0.000 0.282 82 T C 0.714 175.378 174.700 -0.059 0.000 1.007 82 T CA 0.235 62.292 62.100 -0.071 0.000 0.958 82 T CB -0.033 68.786 68.868 -0.082 0.000 1.171 82 T HN 0.429 nan 8.240 nan 0.000 0.500 83 G N 0.942 109.712 108.800 -0.050 0.000 2.562 83 G HA2 0.189 4.149 3.960 -0.000 0.000 0.233 83 G HA3 0.189 4.149 3.960 -0.000 0.000 0.233 83 G C 0.390 175.256 174.900 -0.057 0.000 1.266 83 G CA -0.321 44.752 45.100 -0.045 0.000 0.852 83 G HN 0.311 nan 8.290 nan 0.000 0.581 84 D N 0.298 120.662 120.400 -0.059 0.000 2.123 84 D HA -0.059 4.581 4.640 -0.000 0.000 0.196 84 D C 1.170 177.414 176.300 -0.093 0.000 0.992 84 D CA 1.430 55.387 54.000 -0.072 0.000 0.833 84 D CB 0.018 40.775 40.800 -0.071 0.000 0.954 84 D HN 0.380 nan 8.370 nan 0.000 0.455 85 M N -1.873 117.664 119.600 -0.104 0.000 2.644 85 M HA 0.232 4.712 4.480 -0.000 0.000 0.273 85 M C -2.116 174.117 176.300 -0.112 0.000 1.253 85 M CA -1.536 53.671 55.300 -0.155 0.000 0.852 85 M CB 2.927 35.375 32.600 -0.254 0.000 1.708 85 M HN -0.325 nan 8.290 nan 0.000 0.471 86 P HA 0.042 nan 4.420 nan 0.000 0.225 86 P C -0.626 176.768 177.300 0.157 0.000 1.156 86 P CA 1.227 64.356 63.100 0.048 0.000 0.787 86 P CB 0.097 31.876 31.700 0.133 0.000 0.802 87 F N -1.112 118.827 119.950 -0.018 0.000 2.622 87 F HA 0.648 5.175 4.527 -0.000 0.000 0.318 87 F C -3.226 172.563 175.800 -0.017 0.000 1.135 87 F CA -3.087 54.904 58.000 -0.016 0.000 1.015 87 F CB -0.021 38.971 39.000 -0.014 0.000 1.275 87 F HN -0.331 nan 8.300 nan 0.000 0.457 88 P HA 0.232 nan 4.420 nan 0.000 0.272 88 P C -0.184 177.129 177.300 0.023 0.000 1.230 88 P CA -0.120 63.024 63.100 0.074 0.000 0.788 88 P CB 1.320 33.042 31.700 0.037 0.000 0.949 89 T N -2.262 112.318 114.554 0.044 0.000 2.788 89 T HA 0.133 4.483 4.350 -0.000 0.000 0.280 89 T C 1.455 176.154 174.700 -0.001 0.000 0.984 89 T CA -0.682 61.429 62.100 0.020 0.000 0.972 89 T CB 0.051 68.936 68.868 0.029 0.000 1.039 89 T HN 0.074 nan 8.240 nan 0.000 0.530 90 V N 1.080 120.990 119.914 -0.006 0.000 2.515 90 V HA -0.046 4.074 4.120 -0.000 0.000 0.250 90 V C 2.962 179.057 176.094 0.002 0.000 1.058 90 V CA 2.052 64.347 62.300 -0.008 0.000 1.064 90 V CB -1.472 30.345 31.823 -0.010 0.000 0.675 90 V HN 1.054 nan 8.190 nan 0.000 0.461 91 A N 0.185 123.008 122.820 0.005 0.000 1.968 91 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 91 A C 2.055 179.645 177.584 0.010 0.000 1.169 91 A CA 1.559 53.601 52.037 0.008 0.000 0.638 91 A CB -0.499 18.504 19.000 0.004 0.000 0.812 91 A HN 0.582 nan 8.150 nan 0.000 0.446 92 N N 0.004 118.711 118.700 0.011 0.000 2.120 92 N HA -0.117 4.623 4.740 -0.000 0.000 0.188 92 N C 1.741 177.252 175.510 0.002 0.000 1.024 92 N CA 1.710 54.767 53.050 0.011 0.000 0.852 92 N CB -0.446 38.053 38.487 0.020 0.000 1.003 92 N HN 0.546 nan 8.380 nan 0.000 0.424 93 M N 0.392 119.988 119.600 -0.007 0.000 2.175 93 M HA -0.050 4.430 4.480 -0.000 0.000 0.264 93 M C 1.997 178.288 176.300 -0.015 0.000 1.063 93 M CA 1.090 56.376 55.300 -0.024 0.000 1.119 93 M CB -0.264 32.314 32.600 -0.036 0.000 1.377 93 M HN 0.052 nan 8.290 nan 0.000 0.415 94 L N -0.229 121.002 121.223 0.014 0.000 2.141 94 L HA -0.200 4.139 4.340 -0.000 0.000 0.209 94 L C 2.815 179.711 176.870 0.044 0.000 1.094 94 L CA 0.960 55.832 54.840 0.054 0.000 0.763 94 L CB -0.733 41.359 42.059 0.056 0.000 0.908 94 L HN 0.427 nan 8.230 nan 0.000 0.437 95 Q N 0.719 120.532 119.800 0.022 0.000 2.020 95 Q HA -0.278 4.062 4.340 -0.000 0.000 0.202 95 Q C 1.991 177.998 176.000 0.012 0.000 0.982 95 Q CA 2.130 57.944 55.803 0.017 0.000 0.838 95 Q CB -0.044 28.701 28.738 0.012 0.000 0.899 95 Q HN 0.583 nan 8.270 nan 0.000 0.423 96 E N -0.011 120.188 120.200 -0.002 0.000 2.028 96 E HA -0.187 4.163 4.350 -0.000 0.000 0.190 96 E C 2.220 178.806 176.600 -0.023 0.000 0.984 96 E CA 0.668 57.059 56.400 -0.014 0.000 0.800 96 E CB -0.124 29.560 29.700 -0.027 0.000 0.758 96 E HN 0.216 nan 8.360 nan 0.000 0.448 97 R N 0.151 120.623 120.500 -0.046 0.000 2.115 97 R HA -0.034 4.306 4.340 -0.000 0.000 0.230 97 R C 2.446 178.765 176.300 0.033 0.000 1.111 97 R CA 0.892 56.930 56.100 -0.103 0.000 0.976 97 R CB -0.047 30.090 30.300 -0.272 0.000 0.870 97 R HN 0.263 nan 8.270 nan 0.000 0.445 98 L N -0.844 120.452 121.223 0.121 0.000 2.418 98 L HA 0.134 4.474 4.340 -0.000 0.000 0.218 98 L C 1.152 178.073 176.870 0.083 0.000 1.125 98 L CA 0.650 55.593 54.840 0.173 0.000 0.835 98 L CB 0.064 42.196 42.059 0.123 0.000 0.953 98 L HN 0.565 nan 8.230 nan 0.000 0.454 99 G N 0.458 109.286 108.800 0.046 0.000 2.147 99 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.244 99 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.244 99 G C 0.419 175.330 174.900 0.018 0.000 1.005 99 G CA 0.546 45.661 45.100 0.025 0.000 0.713 99 G HN 0.288 nan 8.290 nan 0.000 0.515 100 T N -0.560 114.007 114.554 0.020 0.000 2.689 100 T HA 0.563 4.913 4.350 -0.000 0.000 0.308 100 T C 1.501 176.204 174.700 0.006 0.000 1.021 100 T CA 0.952 63.060 62.100 0.013 0.000 0.973 100 T CB 0.320 69.198 68.868 0.016 0.000 1.113 100 T HN 1.230 nan 8.240 nan 0.000 0.522 101 G N 0.223 109.025 108.800 0.002 0.000 2.580 101 G HA2 0.320 4.279 3.960 -0.000 0.000 0.278 101 G HA3 0.320 4.279 3.960 -0.000 0.000 0.278 101 G C -0.239 174.662 174.900 0.002 0.000 1.212 101 G CA -0.641 44.457 45.100 -0.003 0.000 0.939 101 G HN 0.744 nan 8.290 nan 0.000 0.513 102 K N 0.505 120.905 120.400 0.000 0.000 3.322 102 K HA 0.123 4.443 4.320 -0.000 0.000 0.291 102 K C 0.913 177.519 176.600 0.010 0.000 1.131 102 K CA -0.331 55.959 56.287 0.005 0.000 1.185 102 K CB -0.488 32.014 32.500 0.003 0.000 1.338 102 K HN 0.372 nan 8.250 nan 0.000 0.380 103 V N -1.812 118.110 119.914 0.013 0.000 3.441 103 V HA 0.376 4.495 4.120 -0.000 0.000 0.300 103 V C 0.540 176.656 176.094 0.036 0.000 1.091 103 V CA -1.098 61.218 62.300 0.027 0.000 1.099 103 V CB 0.701 32.543 31.823 0.031 0.000 1.138 103 V HN 0.268 nan 8.190 nan 0.000 0.471 104 A N 2.192 125.047 122.820 0.058 0.000 2.477 104 A HA 0.603 4.923 4.320 -0.000 0.000 0.246 104 A C 0.528 178.120 177.584 0.014 0.000 1.078 104 A CA 0.393 52.458 52.037 0.046 0.000 0.770 104 A CB -0.442 18.603 19.000 0.075 0.000 1.011 104 A HN 2.005 nan 8.150 nan 0.000 0.494 105 S N 2.156 117.860 115.700 0.007 0.000 2.619 105 S HA 0.747 5.217 4.470 -0.000 0.000 0.280 105 S C -0.613 173.986 174.600 -0.003 0.000 1.150 105 S CA -0.520 57.678 58.200 -0.005 0.000 0.978 105 S CB 1.026 64.229 63.200 0.005 0.000 1.041 105 S HN 1.476 nan 8.310 nan 0.000 0.485 106 M N 0.511 120.103 119.600 -0.014 0.000 2.578 106 M HA 0.728 5.208 4.480 -0.000 0.000 0.276 106 M C -2.367 173.930 176.300 -0.007 0.000 1.245 106 M CA -0.603 54.694 55.300 -0.005 0.000 0.871 106 M CB 1.984 34.580 32.600 -0.008 0.000 1.722 106 M HN 0.320 nan 8.290 nan 0.000 0.473 107 D N 2.517 122.918 120.400 0.002 0.000 2.217 107 D HA 0.390 5.030 4.640 -0.000 0.000 0.243 107 D C -1.109 175.188 176.300 -0.005 0.000 1.054 107 D CA 0.026 54.025 54.000 -0.001 0.000 0.838 107 D CB 1.807 42.607 40.800 -0.000 0.000 1.162 107 D HN 0.671 nan 8.370 nan 0.000 0.472 108 Q N 0.903 120.698 119.800 -0.009 0.000 2.333 108 Q HA 0.590 4.930 4.340 -0.000 0.000 0.267 108 Q C -1.220 174.750 176.000 -0.050 0.000 1.012 108 Q CA -1.044 54.748 55.803 -0.019 0.000 0.824 108 Q CB 1.642 30.380 28.738 -0.001 0.000 1.290 108 Q HN 0.108 nan 8.270 nan 0.000 0.449 109 L N 2.492 123.672 121.223 -0.073 0.000 2.264 109 L HA 0.631 4.971 4.340 -0.000 0.000 0.289 109 L C 0.176 176.928 176.870 -0.197 0.000 1.044 109 L CA 0.048 54.823 54.840 -0.108 0.000 0.807 109 L CB 1.381 43.393 42.059 -0.079 0.000 1.192 109 L HN 1.003 nan 8.230 nan 0.000 0.425 110 A N 2.662 125.328 122.820 -0.257 0.000 2.474 110 A HA 0.710 5.030 4.320 -0.000 0.000 0.249 110 A C 0.817 178.229 177.584 -0.287 0.000 0.891 110 A CA 0.346 52.127 52.037 -0.428 0.000 1.135 110 A CB -0.362 18.074 19.000 -0.940 0.000 1.191 110 A HN 1.104 nan 8.150 nan 0.000 0.471 111 A N -1.124 121.583 122.820 -0.189 0.000 5.695 111 A HA -0.357 3.963 4.320 -0.000 0.000 0.297 111 A C 1.650 179.132 177.584 -0.170 0.000 1.947 111 A CA 1.213 53.153 52.037 -0.162 0.000 0.717 111 A CB -2.080 16.828 19.000 -0.154 0.000 1.252 111 A HN 1.549 nan 8.150 nan 0.000 0.378 112 C N -0.141 119.022 119.300 -0.228 0.000 2.413 112 C HA 0.116 4.576 4.460 -0.000 0.000 0.292 112 C C 2.634 177.493 174.990 -0.218 0.000 1.435 112 C CA 1.284 60.102 59.018 -0.333 0.000 1.791 112 C CB -1.773 25.564 27.740 -0.672 0.000 1.784 112 C HN 0.715 nan 8.230 nan 0.000 0.548 113 S N 0.401 116.043 115.700 -0.096 0.000 2.535 113 S HA 0.144 4.614 4.470 -0.000 0.000 0.214 113 S C 2.057 176.714 174.600 0.094 0.000 0.980 113 S CA 0.604 58.849 58.200 0.076 0.000 0.907 113 S CB -0.057 63.254 63.200 0.184 0.000 0.790 113 S HN 0.713 nan 8.310 nan 0.000 0.510 114 G N 1.877 110.653 108.800 -0.040 0.000 2.513 114 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.219 114 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.219 114 G C 1.138 176.130 174.900 0.154 0.000 1.160 114 G CA 0.982 46.071 45.100 -0.018 0.000 0.767 114 G HN 0.500 nan 8.290 nan 0.000 0.571 115 F N 1.093 121.059 119.950 0.026 0.000 2.126 115 F HA 0.019 4.546 4.527 -0.000 0.000 0.299 115 F C 2.801 178.654 175.800 0.088 0.000 1.096 115 F CA 1.514 59.545 58.000 0.052 0.000 1.255 115 F CB -0.249 38.783 39.000 0.053 0.000 0.997 115 F HN 0.099 nan 8.300 nan 0.000 0.479 116 M N -1.805 117.826 119.600 0.051 0.000 2.132 116 M HA -0.237 4.243 4.480 -0.000 0.000 0.263 116 M C 2.097 178.370 176.300 -0.045 0.000 1.065 116 M CA 1.594 56.864 55.300 -0.049 0.000 1.122 116 M CB -0.781 31.882 32.600 0.104 0.000 1.365 116 M HN 0.088 nan 8.290 nan 0.000 0.411 117 Y N 0.223 120.464 120.300 -0.098 0.000 2.165 117 Y HA -0.242 4.308 4.550 -0.000 0.000 0.286 117 Y C 2.835 178.649 175.900 -0.143 0.000 1.155 117 Y CA 1.858 59.892 58.100 -0.110 0.000 1.164 117 Y CB -0.576 37.847 38.460 -0.062 0.000 0.978 117 Y HN 0.200 nan 8.280 nan 0.000 0.513 118 S N -0.498 115.228 115.700 0.043 0.000 2.371 118 S HA -0.217 4.253 4.470 -0.000 0.000 0.224 118 S C 2.079 176.588 174.600 -0.151 0.000 1.029 118 S CA 1.308 59.485 58.200 -0.038 0.000 0.978 118 S CB -0.420 62.784 63.200 0.005 0.000 0.833 118 S HN 0.448 nan 8.310 nan 0.000 0.466 119 M N 1.181 120.612 119.600 -0.282 0.000 2.108 119 M HA -0.072 4.408 4.480 -0.000 0.000 0.261 119 M C 1.609 177.756 176.300 -0.256 0.000 1.066 119 M CA 1.573 56.672 55.300 -0.335 0.000 1.107 119 M CB -0.315 31.981 32.600 -0.507 0.000 1.356 119 M HN 0.266 nan 8.290 nan 0.000 0.406 120 I N -1.475 118.917 120.570 -0.296 0.000 2.353 120 I HA -0.215 3.954 4.170 -0.000 0.000 0.248 120 I C 2.058 177.998 176.117 -0.294 0.000 1.119 120 I CA 1.127 62.172 61.300 -0.426 0.000 1.417 120 I CB -0.738 36.824 38.000 -0.730 0.000 1.078 120 I HN 0.257 nan 8.210 nan 0.000 0.421 121 T N 0.929 115.374 114.554 -0.181 0.000 2.746 121 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 121 T C 2.088 176.797 174.700 0.014 0.000 1.039 121 T CA 1.503 63.571 62.100 -0.053 0.000 1.142 121 T CB -0.212 68.652 68.868 -0.007 0.000 0.866 121 T HN 0.469 nan 8.240 nan 0.000 0.444 122 A N 1.596 124.365 122.820 -0.086 0.000 1.902 122 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 122 A C 2.226 179.796 177.584 -0.024 0.000 1.181 122 A CA 1.700 53.678 52.037 -0.100 0.000 0.623 122 A CB -0.513 18.413 19.000 -0.123 0.000 0.818 122 A HN 0.418 nan 8.150 nan 0.000 0.443 123 K N -0.613 119.749 120.400 -0.063 0.000 2.103 123 K HA -0.225 4.095 4.320 -0.000 0.000 0.207 123 K C 2.035 178.627 176.600 -0.014 0.000 1.048 123 K CA 1.635 57.892 56.287 -0.050 0.000 0.930 123 K CB -0.163 32.280 32.500 -0.096 0.000 0.716 123 K HN 0.470 nan 8.250 nan 0.000 0.444 124 Q N -0.450 119.342 119.800 -0.013 0.000 2.124 124 Q HA -0.181 4.158 4.340 -0.000 0.000 0.202 124 Q C 2.030 178.001 176.000 -0.049 0.000 0.977 124 Q CA 1.546 57.328 55.803 -0.035 0.000 0.850 124 Q CB -0.507 28.189 28.738 -0.070 0.000 0.901 124 Q HN 0.477 nan 8.270 nan 0.000 0.429 125 Y N 0.081 120.269 120.300 -0.186 0.000 2.286 125 Y HA -0.093 4.457 4.550 -0.000 0.000 0.293 125 Y C 2.485 178.339 175.900 -0.077 0.000 1.124 125 Y CA 0.492 58.420 58.100 -0.287 0.000 1.178 125 Y CB -0.382 37.665 38.460 -0.689 0.000 1.010 125 Y HN -0.150 nan 8.280 nan 0.000 0.536 126 V N 0.113 120.106 119.914 0.133 0.000 2.626 126 V HA -0.281 3.839 4.120 -0.000 0.000 0.252 126 V C 1.862 177.990 176.094 0.057 0.000 1.067 126 V CA 1.740 64.110 62.300 0.116 0.000 1.081 126 V CB -0.602 31.250 31.823 0.048 0.000 0.686 126 V HN 0.474 nan 8.190 nan 0.000 0.468 127 Q N 0.309 120.128 119.800 0.031 0.000 2.297 127 Q HA -0.113 4.227 4.340 -0.000 0.000 0.204 127 Q C 2.390 178.401 176.000 0.019 0.000 0.962 127 Q CA 1.480 57.288 55.803 0.009 0.000 0.879 127 Q CB -0.223 28.514 28.738 -0.003 0.000 0.947 127 Q HN 0.797 nan 8.270 nan 0.000 0.462 128 S N -0.651 115.073 115.700 0.040 0.000 2.474 128 S HA -0.013 4.456 4.470 -0.000 0.000 0.235 128 S C 1.683 176.336 174.600 0.089 0.000 0.997 128 S CA 0.803 59.036 58.200 0.054 0.000 0.949 128 S CB -0.134 63.108 63.200 0.070 0.000 0.766 128 S HN 0.554 nan 8.310 nan 0.000 0.517 129 G N 1.390 110.248 108.800 0.096 0.000 2.234 129 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.260 129 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.260 129 G C 0.490 175.475 174.900 0.141 0.000 0.987 129 G CA 0.464 45.606 45.100 0.069 0.000 0.625 129 G HN 0.585 nan 8.290 nan 0.000 0.532 130 D N -0.567 119.955 120.400 0.202 0.000 2.349 130 D HA 0.205 4.845 4.640 -0.000 0.000 0.215 130 D C -0.009 176.246 176.300 -0.075 0.000 1.016 130 D CA 0.635 54.691 54.000 0.094 0.000 0.870 130 D CB 0.187 41.030 40.800 0.072 0.000 0.917 130 D HN 0.487 nan 8.370 nan 0.000 0.524 131 Y N -0.756 119.658 120.300 0.190 0.000 2.361 131 Y HA 0.253 4.803 4.550 -0.000 0.000 0.337 131 Y C 0.678 176.697 175.900 0.197 0.000 0.965 131 Y CA -0.807 57.412 58.100 0.199 0.000 1.091 131 Y CB 1.536 40.090 38.460 0.158 0.000 1.182 131 Y HN -0.218 nan 8.280 nan 0.000 0.450 132 H N -0.329 118.803 119.070 0.103 0.000 2.481 132 H HA 0.280 4.836 4.556 -0.000 0.000 0.291 132 H C -0.309 175.053 175.328 0.056 0.000 1.009 132 H CA 0.401 56.486 56.048 0.061 0.000 1.282 132 H CB 0.669 30.442 29.762 0.019 0.000 1.457 132 H HN 0.409 nan 8.280 nan 0.000 0.525 133 N N 0.881 119.693 118.700 0.187 0.000 2.461 133 N HA 0.309 5.049 4.740 -0.000 0.000 0.284 133 N C -1.144 174.420 175.510 0.090 0.000 1.049 133 N CA -0.173 52.939 53.050 0.104 0.000 0.889 133 N CB 2.510 41.041 38.487 0.073 0.000 1.365 133 N HN 0.078 nan 8.380 nan 0.000 0.499 134 I N 1.853 122.456 120.570 0.055 0.000 2.433 134 I HA 0.324 4.494 4.170 -0.000 0.000 0.292 134 I C -0.001 176.116 176.117 0.001 0.000 1.001 134 I CA -0.739 60.572 61.300 0.018 0.000 1.119 134 I CB 2.535 40.511 38.000 -0.039 0.000 1.289 134 I HN 0.222 nan 8.210 nan 0.000 0.438 135 L N 7.537 128.760 121.223 0.000 0.000 2.281 135 L HA 0.490 4.830 4.340 -0.000 0.000 0.285 135 L C -0.922 175.957 176.870 0.015 0.000 1.074 135 L CA -0.360 54.485 54.840 0.009 0.000 0.817 135 L CB 1.135 43.197 42.059 0.005 0.000 1.168 135 L HN 0.344 nan 8.230 nan 0.000 0.434 136 V N 6.046 125.993 119.914 0.055 0.000 2.448 136 V HA 0.469 4.589 4.120 -0.000 0.000 0.295 136 V C -0.056 176.187 176.094 0.248 0.000 1.025 136 V CA -0.572 61.794 62.300 0.111 0.000 0.859 136 V CB 1.992 33.849 31.823 0.057 0.000 0.988 136 V HN 0.508 nan 8.190 nan 0.000 0.431 137 V N 2.869 122.912 119.914 0.215 0.000 2.769 137 V HA 0.839 4.959 4.120 -0.000 0.000 0.312 137 V C 0.483 176.665 176.094 0.146 0.000 1.061 137 V CA -0.407 61.971 62.300 0.131 0.000 0.931 137 V CB 2.244 34.082 31.823 0.025 0.000 1.010 137 V HN 0.968 nan 8.190 nan 0.000 0.433 138 G N 2.262 110.971 108.800 -0.152 0.000 2.938 138 G HA2 0.721 4.681 3.960 -0.000 0.000 0.308 138 G HA3 0.721 4.681 3.960 -0.000 0.000 0.308 138 G C -0.582 174.199 174.900 -0.198 0.000 1.422 138 G CA 0.047 45.025 45.100 -0.204 0.000 1.071 138 G HN 1.094 nan 8.290 nan 0.000 0.530 139 A N 2.455 125.221 122.820 -0.091 0.000 2.435 139 A HA 0.899 5.219 4.320 -0.000 0.000 0.304 139 A C -1.368 176.185 177.584 -0.051 0.000 1.064 139 A CA -0.690 51.304 52.037 -0.073 0.000 0.727 139 A CB 2.147 21.117 19.000 -0.048 0.000 1.284 139 A HN 0.435 nan 8.150 nan 0.000 0.415 140 D N 0.674 121.049 120.400 -0.041 0.000 2.886 140 D HA 0.256 4.896 4.640 -0.000 0.000 0.216 140 D C -1.283 175.004 176.300 -0.021 0.000 1.256 140 D CA -0.328 53.649 54.000 -0.038 0.000 0.844 140 D CB 2.005 42.778 40.800 -0.046 0.000 1.669 140 D HN 0.525 nan 8.370 nan 0.000 0.513 141 K N 3.514 123.890 120.400 -0.040 0.000 2.602 141 K HA 0.295 4.615 4.320 -0.000 0.000 0.201 141 K C 0.976 177.520 176.600 -0.093 0.000 1.070 141 K CA -0.282 55.976 56.287 -0.048 0.000 1.026 141 K CB 0.138 32.608 32.500 -0.050 0.000 1.534 141 K HN 0.341 nan 8.250 nan 0.000 0.560 142 L N 0.602 121.778 121.223 -0.079 0.000 2.131 142 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 142 L C 2.235 179.013 176.870 -0.153 0.000 1.092 142 L CA 1.360 56.130 54.840 -0.117 0.000 0.759 142 L CB -0.551 41.461 42.059 -0.078 0.000 0.903 142 L HN 0.539 nan 8.230 nan 0.000 0.435 143 S N 1.074 116.618 115.700 -0.259 0.000 2.423 143 S HA -0.271 4.199 4.470 -0.000 0.000 0.238 143 S C 1.772 176.128 174.600 -0.407 0.000 1.028 143 S CA 1.673 59.528 58.200 -0.576 0.000 1.000 143 S CB -0.575 61.851 63.200 -1.291 0.000 0.797 143 S HN 0.653 nan 8.310 nan 0.000 0.487 144 K N 1.638 121.879 120.400 -0.265 0.000 2.459 144 K HA 0.194 4.514 4.320 -0.000 0.000 0.193 144 K C 1.559 178.075 176.600 -0.139 0.000 1.030 144 K CA 0.969 57.143 56.287 -0.190 0.000 1.026 144 K CB -0.544 31.870 32.500 -0.144 0.000 0.809 144 K HN 0.753 nan 8.250 nan 0.000 0.504 145 I N -2.447 118.042 120.570 -0.134 0.000 3.966 145 I HA 0.249 4.419 4.170 -0.000 0.000 0.324 145 I C -0.713 175.358 176.117 -0.076 0.000 1.517 145 I CA -0.797 60.440 61.300 -0.104 0.000 1.117 145 I CB 1.026 38.955 38.000 -0.119 0.000 1.190 145 I HN -0.228 nan 8.210 nan 0.000 0.466 146 T N 1.850 116.375 114.554 -0.049 0.000 2.806 146 T HA 0.161 4.511 4.350 -0.000 0.000 0.290 146 T C -0.343 174.408 174.700 0.084 0.000 0.966 146 T CA 0.112 62.254 62.100 0.070 0.000 1.060 146 T CB 1.290 70.266 68.868 0.179 0.000 0.927 146 T HN 0.170 nan 8.240 nan 0.000 0.485 147 D N 3.111 123.584 120.400 0.122 0.000 2.336 147 D HA 0.105 4.745 4.640 -0.000 0.000 0.249 147 D C 0.828 177.242 176.300 0.189 0.000 1.213 147 D CA -0.338 53.729 54.000 0.111 0.000 0.870 147 D CB 0.501 41.355 40.800 0.091 0.000 1.076 147 D HN 0.434 nan 8.370 nan 0.000 0.483 148 L N 3.106 124.432 121.223 0.171 0.000 2.627 148 L HA 0.030 4.369 4.340 -0.000 0.000 0.233 148 L C 1.850 178.891 176.870 0.284 0.000 1.144 148 L CA 0.517 55.525 54.840 0.279 0.000 0.892 148 L CB -0.327 41.776 42.059 0.075 0.000 1.039 148 L HN 0.458 nan 8.230 nan 0.000 0.442 149 T N -5.728 108.938 114.554 0.187 0.000 3.044 149 T HA 0.049 4.399 4.350 -0.000 0.000 0.260 149 T C 0.280 175.067 174.700 0.145 0.000 1.019 149 T CA -0.315 61.880 62.100 0.159 0.000 0.921 149 T CB 0.048 68.971 68.868 0.091 0.000 1.053 149 T HN 0.078 nan 8.240 nan 0.000 0.533 150 D N 1.559 122.059 120.400 0.167 0.000 2.432 150 D HA 0.284 4.923 4.640 -0.000 0.000 0.265 150 D C 1.597 177.996 176.300 0.166 0.000 1.160 150 D CA -0.856 53.228 54.000 0.139 0.000 0.911 150 D CB 0.885 41.762 40.800 0.128 0.000 1.052 150 D HN 0.303 nan 8.370 nan 0.000 0.508 151 R N 0.852 121.431 120.500 0.132 0.000 2.174 151 R HA -0.177 4.162 4.340 -0.000 0.000 0.253 151 R C 1.083 177.474 176.300 0.150 0.000 1.165 151 R CA 1.604 57.770 56.100 0.110 0.000 0.984 151 R CB -0.525 29.745 30.300 -0.050 0.000 0.873 151 R HN 0.141 nan 8.270 nan 0.000 0.456 152 S N -0.153 115.650 115.700 0.172 0.000 2.447 152 S HA -0.077 4.393 4.470 -0.000 0.000 0.233 152 S C 1.689 176.339 174.600 0.083 0.000 1.006 152 S CA 1.454 59.767 58.200 0.188 0.000 0.957 152 S CB 0.061 63.369 63.200 0.180 0.000 0.773 152 S HN 0.770 nan 8.310 nan 0.000 0.507 153 T N -1.220 113.408 114.554 0.124 0.000 3.038 153 T HA 0.401 4.751 4.350 -0.000 0.000 0.244 153 T C 1.963 176.774 174.700 0.184 0.000 1.016 153 T CA 0.515 62.698 62.100 0.139 0.000 1.098 153 T CB -0.341 68.742 68.868 0.357 0.000 0.954 153 T HN 0.204 nan 8.240 nan 0.000 0.469 154 A N 2.348 125.325 122.820 0.263 0.000 1.883 154 A HA 0.000 4.320 4.320 -0.000 0.000 0.217 154 A C 2.505 180.288 177.584 0.332 0.000 1.186 154 A CA 2.191 54.489 52.037 0.436 0.000 0.624 154 A CB -1.257 18.081 19.000 0.564 0.000 0.822 154 A HN 1.001 nan 8.150 nan 0.000 0.444 155 V N -2.706 117.123 119.914 -0.141 0.000 3.573 155 V HA 0.159 4.279 4.120 -0.000 0.000 0.270 155 V C 1.731 177.665 176.094 -0.267 0.000 1.221 155 V CA 1.213 63.146 62.300 -0.611 0.000 1.163 155 V CB -0.340 31.082 31.823 -0.667 0.000 0.847 155 V HN 0.473 nan 8.190 nan 0.000 0.468 156 L N -1.162 119.923 121.223 -0.231 0.000 2.298 156 L HA 0.417 4.757 4.340 -0.000 0.000 0.209 156 L C 0.710 177.321 176.870 -0.432 0.000 1.084 156 L CA 0.501 55.072 54.840 -0.448 0.000 0.816 156 L CB 0.277 41.857 42.059 -0.799 0.000 0.967 156 L HN 0.339 nan 8.230 nan 0.000 0.460 157 F N -0.657 119.434 119.950 0.235 0.000 2.425 157 F HA 0.582 5.109 4.527 -0.000 0.000 0.331 157 F C 0.761 176.816 175.800 0.425 0.000 1.085 157 F CA -0.599 57.559 58.000 0.263 0.000 1.028 157 F CB 1.472 40.585 39.000 0.188 0.000 1.177 157 F HN -0.169 nan 8.300 nan 0.000 0.487 158 G N 0.502 109.638 108.800 0.559 0.000 2.798 158 G HA2 0.533 4.493 3.960 -0.000 0.000 0.286 158 G HA3 0.533 4.493 3.960 -0.000 0.000 0.286 158 G C -1.957 173.162 174.900 0.365 0.000 1.389 158 G CA -0.791 44.653 45.100 0.573 0.000 0.894 158 G HN 0.434 nan 8.290 nan 0.000 0.488 159 D N -0.894 119.708 120.400 0.337 0.000 2.272 159 D HA 0.726 5.366 4.640 -0.000 0.000 0.247 159 D C 0.329 176.679 176.300 0.083 0.000 0.990 159 D CA 0.153 54.252 54.000 0.164 0.000 0.931 159 D CB 1.968 42.850 40.800 0.137 0.000 1.195 159 D HN 0.896 nan 8.370 nan 0.000 0.477 160 G N -1.332 107.472 108.800 0.007 0.000 2.338 160 G HA2 0.601 4.561 3.960 -0.000 0.000 0.295 160 G HA3 0.601 4.561 3.960 -0.000 0.000 0.295 160 G C -2.051 172.805 174.900 -0.074 0.000 1.461 160 G CA -0.290 44.752 45.100 -0.097 0.000 0.817 160 G HN 0.617 nan 8.290 nan 0.000 0.556 161 A N -1.078 121.686 122.820 -0.093 0.000 2.549 161 A HA 1.021 5.340 4.320 -0.000 0.000 0.297 161 A C -0.044 177.430 177.584 -0.184 0.000 1.061 161 A CA 0.136 52.110 52.037 -0.104 0.000 0.690 161 A CB 1.870 20.856 19.000 -0.023 0.000 1.287 161 A HN 2.278 nan 8.150 nan 0.000 0.402 162 G N -0.679 107.948 108.800 -0.289 0.000 2.619 162 G HA2 0.937 4.897 3.960 -0.000 0.000 0.296 162 G HA3 0.937 4.897 3.960 -0.000 0.000 0.296 162 G C -0.751 173.908 174.900 -0.401 0.000 1.334 162 G CA -0.044 44.822 45.100 -0.390 0.000 0.934 162 G HN 2.069 nan 8.290 nan 0.000 0.476 163 A N -0.646 121.949 122.820 -0.376 0.000 2.604 163 A HA 0.903 5.223 4.320 -0.000 0.000 0.295 163 A C -0.743 176.820 177.584 -0.035 0.000 1.067 163 A CA -0.063 51.891 52.037 -0.137 0.000 0.683 163 A CB 1.478 20.387 19.000 -0.151 0.000 1.281 163 A HN 2.258 nan 8.150 nan 0.000 0.407 164 V N -1.305 118.711 119.914 0.170 0.000 3.206 164 V HA 0.806 4.926 4.120 -0.000 0.000 0.305 164 V C -1.268 174.878 176.094 0.087 0.000 1.257 164 V CA -0.993 61.414 62.300 0.177 0.000 1.057 164 V CB 1.968 33.977 31.823 0.310 0.000 1.075 164 V HN 0.752 nan 8.190 nan 0.000 0.443 165 I N 3.348 123.948 120.570 0.049 0.000 2.354 165 I HA 0.475 4.645 4.170 -0.000 0.000 0.286 165 I C -0.506 175.610 176.117 -0.002 0.000 1.007 165 I CA -0.670 60.641 61.300 0.018 0.000 1.167 165 I CB 1.306 39.311 38.000 0.008 0.000 1.320 165 I HN 0.468 nan 8.210 nan 0.000 0.458 166 I N 5.230 125.795 120.570 -0.008 0.000 2.396 166 I HA 0.705 4.875 4.170 -0.000 0.000 0.292 166 I C 0.758 176.868 176.117 -0.012 0.000 0.999 166 I CA 0.040 61.324 61.300 -0.028 0.000 1.310 166 I CB 1.034 39.005 38.000 -0.048 0.000 1.404 166 I HN 0.695 nan 8.210 nan 0.000 0.496 167 G N 4.852 113.637 108.800 -0.024 0.000 2.441 167 G HA2 0.209 4.169 3.960 -0.000 0.000 0.294 167 G HA3 0.209 4.169 3.960 -0.000 0.000 0.294 167 G C -1.334 173.542 174.900 -0.041 0.000 1.393 167 G CA -0.703 44.387 45.100 -0.017 0.000 0.796 167 G HN 0.503 nan 8.290 nan 0.000 0.494 168 E N -0.587 119.580 120.200 -0.055 0.000 2.384 168 E HA 0.430 4.780 4.350 -0.000 0.000 0.266 168 E C 0.408 176.979 176.600 -0.048 0.000 1.012 168 E CA -0.381 55.984 56.400 -0.058 0.000 0.901 168 E CB 0.987 30.638 29.700 -0.081 0.000 0.967 168 E HN 0.682 nan 8.360 nan 0.000 0.435 169 V N 0.880 120.765 119.914 -0.047 0.000 3.113 169 V HA 0.542 4.662 4.120 -0.000 0.000 0.316 169 V C -0.029 176.045 176.094 -0.033 0.000 1.125 169 V CA -0.848 61.422 62.300 -0.049 0.000 1.026 169 V CB 1.383 33.163 31.823 -0.072 0.000 1.080 169 V HN 0.783 nan 8.190 nan 0.000 0.444 170 S N 0.645 116.328 115.700 -0.028 0.000 2.563 170 S HA 0.137 4.607 4.470 -0.000 0.000 0.284 170 S C 0.170 174.763 174.600 -0.011 0.000 1.331 170 S CA 0.136 58.327 58.200 -0.015 0.000 1.047 170 S CB -0.201 62.993 63.200 -0.010 0.000 0.859 170 S HN 1.335 nan 8.310 nan 0.000 0.514 171 E N 1.082 121.279 120.200 -0.006 0.000 2.414 171 E HA 0.402 4.752 4.350 -0.000 0.000 0.263 171 E C 1.172 177.774 176.600 0.004 0.000 1.000 171 E CA -0.208 56.191 56.400 -0.002 0.000 0.914 171 E CB -0.301 29.399 29.700 0.000 0.000 0.948 171 E HN 1.174 nan 8.360 nan 0.000 0.444 172 G N 3.225 112.029 108.800 0.006 0.000 2.254 172 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.225 172 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.225 172 G C 0.228 175.138 174.900 0.017 0.000 1.003 172 G CA 0.109 45.216 45.100 0.013 0.000 0.622 172 G HN 0.565 nan 8.290 nan 0.000 0.507 173 R N 0.280 120.785 120.500 0.009 0.000 2.758 173 R HA 0.667 5.007 4.340 -0.000 0.000 0.265 173 R C 0.679 176.977 176.300 -0.003 0.000 1.016 173 R CA 0.128 56.233 56.100 0.008 0.000 1.040 173 R CB 1.622 31.919 30.300 -0.006 0.000 1.152 173 R HN 1.434 nan 8.270 nan 0.000 0.503 174 G N 0.769 109.567 108.800 -0.002 0.000 2.384 174 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.204 174 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.204 174 G C -0.772 174.143 174.900 0.025 0.000 1.237 174 G CA -1.023 44.072 45.100 -0.010 0.000 1.060 174 G HN 0.452 nan 8.290 nan 0.000 0.514 175 I N 1.868 122.452 120.570 0.024 0.000 2.452 175 I HA 0.255 4.425 4.170 -0.000 0.000 0.287 175 I C 1.516 177.674 176.117 0.068 0.000 1.079 175 I CA -0.123 61.210 61.300 0.055 0.000 1.387 175 I CB 0.641 38.669 38.000 0.047 0.000 1.404 175 I HN 0.457 nan 8.210 nan 0.000 0.522 176 I N 3.748 124.364 120.570 0.076 0.000 2.685 176 I HA 0.022 4.192 4.170 -0.000 0.000 0.251 176 I C 0.946 177.100 176.117 0.062 0.000 1.102 176 I CA 0.543 61.879 61.300 0.060 0.000 1.442 176 I CB 0.036 38.066 38.000 0.051 0.000 1.194 176 I HN 0.687 nan 8.210 nan 0.000 0.448 177 S N -0.178 115.569 115.700 0.078 0.000 2.651 177 S HA 0.681 5.151 4.470 -0.000 0.000 0.279 177 S C -1.067 173.609 174.600 0.127 0.000 1.148 177 S CA -0.563 57.660 58.200 0.037 0.000 0.837 177 S CB 2.381 65.576 63.200 -0.009 0.000 1.138 177 S HN 0.293 nan 8.310 nan 0.000 0.478 178 Y N -1.351 118.960 120.300 0.018 0.000 2.741 178 Y HA 0.820 5.370 4.550 -0.000 0.000 0.339 178 Y C -1.497 174.416 175.900 0.022 0.000 1.226 178 Y CA -0.784 57.328 58.100 0.020 0.000 1.072 178 Y CB 0.842 39.294 38.460 -0.013 0.000 1.331 178 Y HN 1.029 nan 8.280 nan 0.000 0.453 179 E N 2.499 122.861 120.200 0.271 0.000 2.354 179 E HA 0.608 4.958 4.350 -0.000 0.000 0.283 179 E C -2.011 174.725 176.600 0.226 0.000 0.938 179 E CA -0.873 55.635 56.400 0.179 0.000 0.777 179 E CB 1.911 31.712 29.700 0.167 0.000 1.222 179 E HN 0.817 nan 8.360 nan 0.000 0.423 180 M N 2.144 121.783 119.600 0.065 0.000 2.530 180 M HA 0.719 5.199 4.480 -0.000 0.000 0.307 180 M C -0.231 175.836 176.300 -0.389 0.000 1.161 180 M CA -0.770 54.383 55.300 -0.244 0.000 0.903 180 M CB 2.511 34.741 32.600 -0.616 0.000 1.711 180 M HN 0.650 nan 8.290 nan 0.000 0.451 181 G N 0.219 108.471 108.800 -0.913 0.000 2.698 181 G HA2 0.663 4.623 3.960 -0.000 0.000 0.293 181 G HA3 0.663 4.623 3.960 -0.000 0.000 0.293 181 G C -2.051 172.021 174.900 -1.381 0.000 1.437 181 G CA -0.356 43.845 45.100 -1.497 0.000 0.852 181 G HN 0.599 nan 8.290 nan 0.000 0.499 182 S N -0.725 114.423 115.700 -0.919 0.000 2.595 182 S HA 0.710 5.180 4.470 -0.000 0.000 0.281 182 S C -2.036 172.496 174.600 -0.113 0.000 1.117 182 S CA -0.569 57.403 58.200 -0.380 0.000 0.873 182 S CB 2.204 65.311 63.200 -0.155 0.000 1.108 182 S HN 0.652 nan 8.310 nan 0.000 0.477 183 D N 1.301 121.731 120.400 0.050 0.000 2.445 183 D HA 0.277 4.916 4.640 -0.000 0.000 0.236 183 D C 0.898 177.214 176.300 0.027 0.000 1.315 183 D CA -0.241 53.833 54.000 0.123 0.000 0.924 183 D CB 0.548 41.508 40.800 0.267 0.000 1.447 183 D HN 0.690 nan 8.370 nan 0.000 0.532 184 G N 1.268 110.071 108.800 0.005 0.000 2.498 184 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.219 184 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.219 184 G C 1.424 176.297 174.900 -0.046 0.000 1.119 184 G CA 1.573 46.659 45.100 -0.024 0.000 0.766 184 G HN 0.526 nan 8.290 nan 0.000 0.552 185 T N -2.125 112.410 114.554 -0.031 0.000 2.962 185 T HA 0.098 4.447 4.350 -0.000 0.000 0.270 185 T C 2.084 176.705 174.700 -0.132 0.000 1.088 185 T CA 1.314 63.382 62.100 -0.053 0.000 1.127 185 T CB -0.022 68.844 68.868 -0.002 0.000 0.883 185 T HN 0.185 nan 8.240 nan 0.000 0.493 186 G N 0.001 108.719 108.800 -0.137 0.000 3.284 186 G HA2 0.434 4.394 3.960 -0.000 0.000 0.236 186 G HA3 0.434 4.394 3.960 -0.000 0.000 0.236 186 G C 1.296 176.071 174.900 -0.209 0.000 1.158 186 G CA 0.112 45.075 45.100 -0.227 0.000 0.774 186 G HN 0.555 nan 8.290 nan 0.000 0.545 187 G N 2.010 110.719 108.800 -0.151 0.000 2.432 187 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.219 187 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.219 187 G C 1.733 176.606 174.900 -0.044 0.000 1.135 187 G CA 1.155 46.214 45.100 -0.068 0.000 0.767 187 G HN 0.611 nan 8.290 nan 0.000 0.550 188 K N -0.028 120.259 120.400 -0.187 0.000 2.209 188 K HA -0.113 4.206 4.320 -0.000 0.000 0.204 188 K C 1.799 178.500 176.600 0.168 0.000 1.048 188 K CA 1.273 57.486 56.287 -0.123 0.000 0.940 188 K CB -0.422 31.964 32.500 -0.189 0.000 0.729 188 K HN 0.301 nan 8.250 nan 0.000 0.451 189 H N 0.304 119.488 119.070 0.190 0.000 2.547 189 H HA 0.154 4.710 4.556 -0.000 0.000 0.272 189 H C -0.040 175.427 175.328 0.231 0.000 0.989 189 H CA 0.435 56.604 56.048 0.203 0.000 1.214 189 H CB 0.149 30.007 29.762 0.160 0.000 1.389 189 H HN 0.136 nan 8.280 nan 0.000 0.577 190 L N 0.897 122.331 121.223 0.352 0.000 2.753 190 L HA 0.227 4.567 4.340 -0.000 0.000 0.259 190 L C -1.567 175.445 176.870 0.238 0.000 0.958 190 L CA -0.891 54.090 54.840 0.236 0.000 0.955 190 L CB 0.520 42.714 42.059 0.224 0.000 1.317 190 L HN 0.093 nan 8.230 nan 0.000 0.436 191 Y N 2.696 123.019 120.300 0.039 0.000 2.744 191 Y HA 0.667 5.217 4.550 -0.000 0.000 0.330 191 Y C -1.971 173.926 175.900 -0.005 0.000 1.263 191 Y CA -1.534 56.568 58.100 0.003 0.000 1.065 191 Y CB 1.328 39.788 38.460 -0.000 0.000 1.306 191 Y HN 0.376 nan 8.280 nan 0.000 0.459 192 L N 2.920 124.205 121.223 0.103 0.000 2.265 192 L HA 0.285 4.625 4.340 -0.000 0.000 0.289 192 L C -0.436 176.531 176.870 0.161 0.000 1.033 192 L CA -0.511 54.327 54.840 -0.003 0.000 0.814 192 L CB 0.768 42.830 42.059 0.006 0.000 1.203 192 L HN 0.811 nan 8.230 nan 0.000 0.423 193 D N 4.984 125.402 120.400 0.029 0.000 2.389 193 D HA -0.060 4.580 4.640 -0.000 0.000 0.263 193 D C 0.993 177.373 176.300 0.132 0.000 1.255 193 D CA 0.308 54.432 54.000 0.206 0.000 0.914 193 D CB 1.043 41.896 40.800 0.088 0.000 1.116 193 D HN 0.555 nan 8.370 nan 0.000 0.502 194 K N 2.873 123.360 120.400 0.145 0.000 2.077 194 K HA -0.219 4.101 4.320 -0.000 0.000 0.213 194 K C 1.059 177.688 176.600 0.048 0.000 1.051 194 K CA 1.758 58.090 56.287 0.074 0.000 0.929 194 K CB 0.155 32.687 32.500 0.054 0.000 0.715 194 K HN 0.502 nan 8.250 nan 0.000 0.451 195 D N -0.530 119.901 120.400 0.052 0.000 2.113 195 D HA -0.101 4.539 4.640 -0.000 0.000 0.206 195 D C 1.984 178.298 176.300 0.024 0.000 0.979 195 D CA 1.194 55.214 54.000 0.033 0.000 0.862 195 D CB -0.887 39.934 40.800 0.035 0.000 1.013 195 D HN 0.043 nan 8.370 nan 0.000 0.455 196 T N -0.983 113.588 114.554 0.028 0.000 2.737 196 T HA -0.059 4.291 4.350 -0.000 0.000 0.269 196 T C 1.423 176.123 174.700 -0.001 0.000 1.040 196 T CA 2.401 64.509 62.100 0.013 0.000 1.142 196 T CB -0.499 68.379 68.868 0.016 0.000 0.861 196 T HN 0.444 nan 8.240 nan 0.000 0.456 197 G N 0.610 109.410 108.800 0.000 0.000 2.157 197 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.248 197 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.248 197 G C 0.004 174.884 174.900 -0.035 0.000 0.979 197 G CA 0.267 45.357 45.100 -0.016 0.000 0.650 197 G HN 0.524 nan 8.290 nan 0.000 0.529 198 K N -0.177 120.201 120.400 -0.037 0.000 2.221 198 K HA 0.643 4.963 4.320 -0.000 0.000 0.243 198 K C 0.293 176.833 176.600 -0.099 0.000 0.968 198 K CA -1.091 55.164 56.287 -0.054 0.000 0.846 198 K CB 2.149 34.632 32.500 -0.029 0.000 1.141 198 K HN 0.300 nan 8.250 nan 0.000 0.434 199 L N 1.814 122.971 121.223 -0.109 0.000 2.416 199 L HA 0.145 4.485 4.340 -0.000 0.000 0.272 199 L C -0.430 176.330 176.870 -0.183 0.000 1.161 199 L CA 0.100 54.840 54.840 -0.166 0.000 0.845 199 L CB 0.375 42.340 42.059 -0.157 0.000 1.119 199 L HN 0.246 nan 8.230 nan 0.000 0.464 200 K N 7.312 127.486 120.400 -0.377 0.000 2.292 200 K HA 0.498 4.818 4.320 -0.000 0.000 0.257 200 K C -1.070 175.428 176.600 -0.171 0.000 0.940 200 K CA -0.432 55.638 56.287 -0.362 0.000 0.811 200 K CB 2.219 34.230 32.500 -0.814 0.000 1.120 200 K HN 0.740 nan 8.250 nan 0.000 0.428 201 M N 1.999 121.613 119.600 0.024 0.000 2.433 201 M HA 0.286 4.766 4.480 -0.000 0.000 0.290 201 M C -1.514 174.885 176.300 0.164 0.000 1.173 201 M CA -0.499 54.885 55.300 0.140 0.000 0.905 201 M CB 2.306 35.035 32.600 0.215 0.000 1.692 201 M HN 0.621 nan 8.290 nan 0.000 0.462 202 N N 2.517 121.338 118.700 0.202 0.000 2.816 202 N HA 0.314 5.054 4.740 -0.000 0.000 0.236 202 N C 0.921 176.526 175.510 0.159 0.000 1.076 202 N CA 0.115 53.265 53.050 0.168 0.000 0.902 202 N CB 0.945 39.538 38.487 0.177 0.000 1.149 202 N HN 0.898 nan 8.380 nan 0.000 0.506 203 G N 3.144 112.038 108.800 0.157 0.000 2.649 203 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.220 203 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.220 203 G C 1.541 176.546 174.900 0.174 0.000 1.189 203 G CA 1.059 46.260 45.100 0.168 0.000 0.777 203 G HN 0.717 nan 8.290 nan 0.000 0.602 204 R N -0.135 120.430 120.500 0.108 0.000 2.091 204 R HA -0.026 4.314 4.340 -0.000 0.000 0.238 204 R C 2.124 178.495 176.300 0.118 0.000 1.136 204 R CA 1.526 57.687 56.100 0.102 0.000 0.959 204 R CB -0.583 29.744 30.300 0.045 0.000 0.856 204 R HN 0.272 nan 8.270 nan 0.000 0.437 205 E N 1.217 121.431 120.200 0.024 0.000 2.028 205 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 205 E C 2.355 178.982 176.600 0.045 0.000 0.988 205 E CA 1.211 57.541 56.400 -0.117 0.000 0.799 205 E CB -0.357 28.996 29.700 -0.579 0.000 0.755 205 E HN 0.183 nan 8.360 nan 0.000 0.447 206 V N 1.493 121.502 119.914 0.158 0.000 2.332 206 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 206 V C 2.212 178.464 176.094 0.262 0.000 1.055 206 V CA 1.889 64.378 62.300 0.315 0.000 1.038 206 V CB -0.623 31.441 31.823 0.401 0.000 0.651 206 V HN 0.147 nan 8.190 nan 0.000 0.450 207 F N 1.228 121.242 119.950 0.107 0.000 2.069 207 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 207 F C 2.418 178.204 175.800 -0.025 0.000 1.113 207 F CA 2.018 60.042 58.000 0.039 0.000 1.214 207 F CB -0.271 38.744 39.000 0.025 0.000 0.978 207 F HN 0.046 nan 8.300 nan 0.000 0.474 208 K N -0.842 119.620 120.400 0.103 0.000 2.097 208 K HA -0.212 4.108 4.320 -0.000 0.000 0.206 208 K C 2.093 178.619 176.600 -0.125 0.000 1.049 208 K CA 1.865 58.146 56.287 -0.011 0.000 0.933 208 K CB -0.688 31.860 32.500 0.081 0.000 0.717 208 K HN 0.395 nan 8.250 nan 0.000 0.442 209 F N 1.714 121.559 119.950 -0.175 0.000 2.163 209 F HA -0.075 4.452 4.527 -0.000 0.000 0.297 209 F C 2.237 177.774 175.800 -0.438 0.000 1.094 209 F CA 1.066 58.937 58.000 -0.215 0.000 1.290 209 F CB -0.227 38.723 39.000 -0.084 0.000 1.017 209 F HN -0.043 nan 8.300 nan 0.000 0.483 210 A N 0.752 123.132 122.820 -0.733 0.000 1.865 210 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 210 A C 2.344 179.455 177.584 -0.788 0.000 1.191 210 A CA 2.870 54.221 52.037 -1.144 0.000 0.623 210 A CB -1.771 16.668 19.000 -0.936 0.000 0.826 210 A HN 0.556 nan 8.150 nan 0.000 0.444 211 V N -1.517 117.988 119.914 -0.681 0.000 2.392 211 V HA -0.286 3.834 4.120 -0.000 0.000 0.249 211 V C 2.234 178.075 176.094 -0.422 0.000 1.059 211 V CA 2.197 64.186 62.300 -0.518 0.000 1.051 211 V CB -1.038 30.472 31.823 -0.522 0.000 0.658 211 V HN 0.567 nan 8.190 nan 0.000 0.455 212 R N -0.073 120.135 120.500 -0.487 0.000 2.055 212 R HA 0.081 4.421 4.340 -0.000 0.000 0.228 212 R C 2.367 178.353 176.300 -0.524 0.000 1.143 212 R CA 1.555 57.394 56.100 -0.435 0.000 0.945 212 R CB -0.767 29.295 30.300 -0.396 0.000 0.841 212 R HN 0.510 nan 8.270 nan 0.000 0.429 213 I N 1.726 121.794 120.570 -0.837 0.000 2.118 213 I HA -0.279 3.891 4.170 -0.000 0.000 0.241 213 I C 2.163 177.993 176.117 -0.478 0.000 1.070 213 I CA 1.666 62.458 61.300 -0.847 0.000 1.327 213 I CB -0.241 37.004 38.000 -1.259 0.000 1.034 213 I HN 0.163 nan 8.210 nan 0.000 0.405 214 M N -0.322 119.064 119.600 -0.356 0.000 2.159 214 M HA -0.102 4.378 4.480 -0.000 0.000 0.263 214 M C 2.216 178.477 176.300 -0.066 0.000 1.063 214 M CA 1.672 56.915 55.300 -0.094 0.000 1.110 214 M CB -1.143 31.447 32.600 -0.016 0.000 1.374 214 M HN 0.458 nan 8.290 nan 0.000 0.411 215 G N 0.610 109.316 108.800 -0.157 0.000 2.434 215 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.214 215 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.214 215 G C 1.122 175.940 174.900 -0.138 0.000 1.202 215 G CA 0.883 45.904 45.100 -0.132 0.000 0.788 215 G HN 0.358 nan 8.290 nan 0.000 0.539 216 D N 1.163 121.452 120.400 -0.184 0.000 2.117 216 D HA -0.058 4.582 4.640 -0.000 0.000 0.197 216 D C 2.856 179.079 176.300 -0.129 0.000 0.987 216 D CA 1.218 55.120 54.000 -0.164 0.000 0.829 216 D CB -0.351 40.326 40.800 -0.205 0.000 0.961 216 D HN 0.294 nan 8.370 nan 0.000 0.460 217 A N 0.969 123.696 122.820 -0.154 0.000 1.933 217 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 217 A C 2.496 180.096 177.584 0.026 0.000 1.175 217 A CA 1.767 53.769 52.037 -0.057 0.000 0.628 217 A CB -0.477 18.494 19.000 -0.049 0.000 0.814 217 A HN 0.139 nan 8.150 nan 0.000 0.444 218 S N -0.388 115.328 115.700 0.026 0.000 2.355 218 S HA -0.130 4.340 4.470 -0.000 0.000 0.222 218 S C 2.064 176.657 174.600 -0.011 0.000 1.031 218 S CA 1.763 59.993 58.200 0.051 0.000 0.993 218 S CB -0.650 62.579 63.200 0.048 0.000 0.859 218 S HN 0.701 nan 8.310 nan 0.000 0.453 219 T N 2.567 117.087 114.554 -0.055 0.000 2.699 219 T HA -0.121 4.228 4.350 -0.000 0.000 0.268 219 T C 1.900 176.578 174.700 -0.036 0.000 1.036 219 T CA 1.215 63.277 62.100 -0.064 0.000 1.147 219 T CB -0.233 68.588 68.868 -0.079 0.000 0.862 219 T HN 0.366 nan 8.240 nan 0.000 0.446 220 R N 0.679 121.165 120.500 -0.024 0.000 2.073 220 R HA -0.075 4.265 4.340 -0.000 0.000 0.234 220 R C 2.741 179.041 176.300 -0.000 0.000 1.134 220 R CA 1.676 57.770 56.100 -0.010 0.000 0.952 220 R CB -0.938 29.365 30.300 0.005 0.000 0.850 220 R HN 0.480 nan 8.270 nan 0.000 0.433 221 V N -1.590 118.337 119.914 0.022 0.000 2.515 221 V HA -0.118 4.002 4.120 -0.000 0.000 0.250 221 V C 2.234 178.339 176.094 0.019 0.000 1.058 221 V CA 1.311 63.628 62.300 0.028 0.000 1.064 221 V CB -0.672 31.196 31.823 0.075 0.000 0.675 221 V HN -0.003 nan 8.190 nan 0.000 0.461 222 V N 0.577 120.498 119.914 0.011 0.000 2.323 222 V HA -0.184 3.936 4.120 -0.000 0.000 0.244 222 V C 2.733 178.822 176.094 -0.008 0.000 1.041 222 V CA 2.335 64.636 62.300 0.002 0.000 1.025 222 V CB -0.658 31.153 31.823 -0.020 0.000 0.656 222 V HN 0.562 nan 8.190 nan 0.000 0.451 223 E N -0.004 120.187 120.200 -0.016 0.000 2.072 223 E HA -0.238 4.112 4.350 -0.000 0.000 0.191 223 E C 2.306 178.896 176.600 -0.017 0.000 0.985 223 E CA 1.178 57.566 56.400 -0.019 0.000 0.801 223 E CB -0.147 29.539 29.700 -0.023 0.000 0.750 223 E HN 0.483 nan 8.360 nan 0.000 0.452 224 K N 0.827 121.215 120.400 -0.019 0.000 2.063 224 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 224 K C 1.913 178.501 176.600 -0.019 0.000 1.048 224 K CA 1.394 57.664 56.287 -0.027 0.000 0.928 224 K CB -0.119 32.354 32.500 -0.045 0.000 0.713 224 K HN 0.071 nan 8.250 nan 0.000 0.442 225 A N 0.831 123.647 122.820 -0.008 0.000 2.209 225 A HA -0.048 4.272 4.320 -0.000 0.000 0.212 225 A C 0.295 177.880 177.584 0.002 0.000 1.158 225 A CA 0.931 52.970 52.037 0.003 0.000 0.742 225 A CB -0.425 18.587 19.000 0.019 0.000 0.790 225 A HN 0.684 nan 8.150 nan 0.000 0.472 226 N N -1.647 117.050 118.700 -0.005 0.000 2.747 226 N HA -0.128 4.612 4.740 -0.000 0.000 0.249 226 N C -0.503 175.005 175.510 -0.003 0.000 1.107 226 N CA 0.850 53.897 53.050 -0.005 0.000 0.707 226 N CB -1.574 36.910 38.487 -0.005 0.000 1.054 226 N HN 0.564 nan 8.380 nan 0.000 0.555 227 L N -0.619 120.603 121.223 -0.002 0.000 2.416 227 L HA 0.560 4.900 4.340 -0.000 0.000 0.262 227 L C 1.222 178.087 176.870 -0.009 0.000 1.093 227 L CA -0.616 54.224 54.840 0.000 0.000 0.801 227 L CB 1.274 43.338 42.059 0.008 0.000 1.191 227 L HN 0.218 nan 8.230 nan 0.000 0.459 228 T N -3.496 111.053 114.554 -0.009 0.000 2.940 228 T HA 0.195 4.545 4.350 -0.000 0.000 0.288 228 T C 0.873 175.561 174.700 -0.020 0.000 1.033 228 T CA -0.337 61.754 62.100 -0.016 0.000 1.033 228 T CB 1.605 70.466 68.868 -0.013 0.000 1.079 228 T HN 0.633 nan 8.240 nan 0.000 0.496 229 S N 0.303 115.984 115.700 -0.031 0.000 2.584 229 S HA -0.106 4.364 4.470 -0.000 0.000 0.240 229 S C 0.751 175.337 174.600 -0.024 0.000 0.975 229 S CA 0.645 58.822 58.200 -0.039 0.000 0.949 229 S CB -0.614 62.554 63.200 -0.054 0.000 0.761 229 S HN 0.777 nan 8.310 nan 0.000 0.536 230 D N 2.088 122.479 120.400 -0.015 0.000 2.216 230 D HA 0.000 4.640 4.640 -0.000 0.000 0.208 230 D C 0.955 177.255 176.300 0.000 0.000 0.960 230 D CA 0.730 54.725 54.000 -0.008 0.000 0.861 230 D CB -0.506 40.290 40.800 -0.007 0.000 0.985 230 D HN 0.358 nan 8.370 nan 0.000 0.493 231 D N 0.387 120.789 120.400 0.003 0.000 2.363 231 D HA -0.007 4.633 4.640 -0.000 0.000 0.220 231 D C 0.531 176.843 176.300 0.020 0.000 0.994 231 D CA 0.159 54.166 54.000 0.012 0.000 0.890 231 D CB 0.364 41.173 40.800 0.014 0.000 0.906 231 D HN 0.189 nan 8.370 nan 0.000 0.530 232 I N 1.938 122.517 120.570 0.015 0.000 2.379 232 I HA 0.029 4.199 4.170 -0.000 0.000 0.290 232 I C 1.079 177.215 176.117 0.031 0.000 1.063 232 I CA -0.055 61.262 61.300 0.029 0.000 1.351 232 I CB 0.856 38.867 38.000 0.017 0.000 1.410 232 I HN -0.153 nan 8.210 nan 0.000 0.505 233 D N 5.285 125.707 120.400 0.037 0.000 2.262 233 D HA 0.111 4.750 4.640 -0.000 0.000 0.212 233 D C 0.126 176.441 176.300 0.026 0.000 0.964 233 D CA 1.020 55.034 54.000 0.023 0.000 0.875 233 D CB 0.819 41.628 40.800 0.015 0.000 0.996 233 D HN 0.221 nan 8.370 nan 0.000 0.497 234 L N -0.064 121.186 121.223 0.046 0.000 2.455 234 L HA 0.328 4.667 4.340 -0.000 0.000 0.264 234 L C -1.102 175.862 176.870 0.156 0.000 0.968 234 L CA -0.647 54.228 54.840 0.059 0.000 0.827 234 L CB 2.809 44.855 42.059 -0.020 0.000 1.317 234 L HN -0.146 nan 8.230 nan 0.000 0.407 235 F N 4.687 124.633 119.950 -0.007 0.000 2.347 235 F HA 0.642 5.169 4.527 -0.000 0.000 0.366 235 F C -0.438 175.373 175.800 0.018 0.000 1.107 235 F CA -0.577 57.430 58.000 0.011 0.000 1.058 235 F CB 0.604 39.608 39.000 0.007 0.000 1.236 235 F HN 0.300 nan 8.300 nan 0.000 0.456 236 I N 8.944 129.367 120.570 -0.244 0.000 2.442 236 I HA 0.286 4.456 4.170 -0.000 0.000 0.279 236 I C -2.400 173.520 176.117 -0.327 0.000 1.081 236 I CA -1.879 59.258 61.300 -0.273 0.000 1.197 236 I CB 0.472 38.417 38.000 -0.092 0.000 1.394 236 I HN 0.349 nan 8.210 nan 0.000 0.488 237 P HA 0.072 nan 4.420 nan 0.000 0.281 237 P C -0.412 176.874 177.300 -0.023 0.000 1.264 237 P CA -0.284 62.627 63.100 -0.315 0.000 0.824 237 P CB 0.755 32.141 31.700 -0.525 0.000 1.092 238 H N 2.282 121.367 119.070 0.025 0.000 3.157 238 H HA -0.031 4.525 4.556 -0.000 0.000 0.299 238 H C -0.017 175.355 175.328 0.072 0.000 0.961 238 H CA -0.122 55.978 56.048 0.087 0.000 1.428 238 H CB 0.434 30.291 29.762 0.158 0.000 1.459 238 H HN 0.235 nan 8.280 nan 0.000 0.566 239 Q N 5.005 124.789 119.800 -0.027 0.000 2.641 239 Q HA 0.099 4.439 4.340 -0.000 0.000 0.225 239 Q C 0.494 176.319 176.000 -0.293 0.000 1.309 239 Q CA 0.305 56.044 55.803 -0.106 0.000 0.935 239 Q CB 0.817 29.573 28.738 0.030 0.000 1.557 239 Q HN 0.710 nan 8.270 nan 0.000 0.563 240 A N 2.217 124.768 122.820 -0.448 0.000 1.993 240 A HA 0.091 4.411 4.320 -0.000 0.000 0.207 240 A C 0.715 178.242 177.584 -0.095 0.000 1.224 240 A CA 0.326 52.139 52.037 -0.373 0.000 0.749 240 A CB 0.623 19.413 19.000 -0.350 0.000 0.884 240 A HN 0.541 nan 8.150 nan 0.000 0.467 241 N N -0.986 117.681 118.700 -0.054 0.000 2.929 241 N HA 0.054 4.794 4.740 -0.000 0.000 0.245 241 N C -0.131 175.377 175.510 -0.004 0.000 1.081 241 N CA -0.423 52.621 53.050 -0.009 0.000 1.048 241 N CB 0.982 39.520 38.487 0.085 0.000 1.629 241 N HN -0.033 nan 8.380 nan 0.000 0.598 242 I N 4.329 124.884 120.570 -0.026 0.000 2.236 242 I HA -0.204 3.966 4.170 -0.000 0.000 0.249 242 I C 2.140 178.266 176.117 0.014 0.000 1.102 242 I CA 1.824 63.112 61.300 -0.019 0.000 1.365 242 I CB 0.075 38.051 38.000 -0.039 0.000 1.051 242 I HN 0.556 nan 8.210 nan 0.000 0.420 243 R N -0.168 120.361 120.500 0.047 0.000 2.090 243 R HA -0.037 4.303 4.340 -0.000 0.000 0.228 243 R C 2.354 178.731 176.300 0.128 0.000 1.110 243 R CA 1.644 57.810 56.100 0.111 0.000 0.973 243 R CB -0.383 30.013 30.300 0.159 0.000 0.869 243 R HN 0.390 nan 8.270 nan 0.000 0.440 244 I N 0.722 121.353 120.570 0.101 0.000 2.252 244 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 244 I C 2.385 178.470 176.117 -0.054 0.000 1.102 244 I CA 1.422 62.664 61.300 -0.096 0.000 1.385 244 I CB -0.195 37.747 38.000 -0.097 0.000 1.064 244 I HN 0.174 nan 8.210 nan 0.000 0.414 245 M N -0.063 119.536 119.600 -0.001 0.000 2.065 245 M HA -0.223 4.257 4.480 -0.000 0.000 0.259 245 M C 2.306 178.651 176.300 0.075 0.000 1.069 245 M CA 1.710 57.026 55.300 0.026 0.000 1.110 245 M CB -0.450 32.146 32.600 -0.006 0.000 1.328 245 M HN 0.095 nan 8.290 nan 0.000 0.405 246 E N -0.017 120.213 120.200 0.051 0.000 2.077 246 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 246 E C 2.168 178.791 176.600 0.039 0.000 0.989 246 E CA 1.419 57.852 56.400 0.055 0.000 0.800 246 E CB -0.386 29.334 29.700 0.034 0.000 0.746 246 E HN 0.375 nan 8.360 nan 0.000 0.452 247 S N -0.027 115.680 115.700 0.011 0.000 2.359 247 S HA -0.177 4.293 4.470 -0.000 0.000 0.224 247 S C 2.003 176.579 174.600 -0.041 0.000 1.035 247 S CA 1.623 59.806 58.200 -0.028 0.000 1.018 247 S CB -0.133 63.019 63.200 -0.079 0.000 0.876 247 S HN 0.334 nan 8.310 nan 0.000 0.448 248 A N 1.775 124.585 122.820 -0.017 0.000 1.929 248 A HA 0.020 4.340 4.320 -0.000 0.000 0.216 248 A C 2.233 179.836 177.584 0.032 0.000 1.176 248 A CA 1.205 53.248 52.037 0.010 0.000 0.628 248 A CB -0.685 18.367 19.000 0.087 0.000 0.816 248 A HN 0.535 nan 8.150 nan 0.000 0.444 249 R N 0.019 120.610 120.500 0.151 0.000 2.081 249 R HA -0.179 4.161 4.340 -0.000 0.000 0.235 249 R C 2.126 178.369 176.300 -0.095 0.000 1.131 249 R CA 1.890 58.032 56.100 0.070 0.000 0.960 249 R CB -0.333 30.115 30.300 0.246 0.000 0.856 249 R HN 0.761 nan 8.270 nan 0.000 0.436 250 E N 0.202 120.378 120.200 -0.041 0.000 2.051 250 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 250 E C 2.115 178.663 176.600 -0.087 0.000 0.991 250 E CA 0.912 57.278 56.400 -0.057 0.000 0.799 250 E CB 0.043 29.723 29.700 -0.033 0.000 0.748 250 E HN 0.282 nan 8.360 nan 0.000 0.449 251 R N 0.147 120.590 120.500 -0.095 0.000 2.083 251 R HA -0.172 4.168 4.340 -0.000 0.000 0.237 251 R C 2.633 178.852 176.300 -0.135 0.000 1.137 251 R CA 1.323 57.358 56.100 -0.109 0.000 0.951 251 R CB -0.509 29.721 30.300 -0.116 0.000 0.851 251 R HN 0.234 nan 8.270 nan 0.000 0.434 252 L N 0.172 121.281 121.223 -0.191 0.000 2.042 252 L HA -0.031 4.309 4.340 -0.000 0.000 0.210 252 L C 0.615 177.368 176.870 -0.196 0.000 1.076 252 L CA 2.240 56.936 54.840 -0.240 0.000 0.749 252 L CB -0.494 41.292 42.059 -0.454 0.000 0.893 252 L HN 0.452 nan 8.230 nan 0.000 0.432 253 G N 0.363 109.053 108.800 -0.184 0.000 2.851 253 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.272 253 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.272 253 G C -0.401 174.416 174.900 -0.138 0.000 1.100 253 G CA 0.168 45.190 45.100 -0.130 0.000 1.197 253 G HN 0.538 nan 8.290 nan 0.000 0.561 254 I N 0.275 120.758 120.570 -0.146 0.000 2.752 254 I HA 0.658 4.828 4.170 -0.000 0.000 0.295 254 I C 0.626 176.708 176.117 -0.058 0.000 1.219 254 I CA -0.787 60.441 61.300 -0.120 0.000 1.030 254 I CB 1.949 39.827 38.000 -0.203 0.000 1.259 254 I HN 0.481 nan 8.210 nan 0.000 0.423 255 S N 4.606 120.288 115.700 -0.030 0.000 2.702 255 S HA -0.121 4.348 4.470 -0.000 0.000 0.314 255 S C 1.162 175.772 174.600 0.016 0.000 1.244 255 S CA 0.398 58.594 58.200 -0.007 0.000 1.058 255 S CB 0.472 63.671 63.200 -0.002 0.000 0.783 255 S HN 0.727 nan 8.310 nan 0.000 0.503 256 K N 3.815 124.223 120.400 0.013 0.000 2.218 256 K HA -0.173 4.147 4.320 -0.000 0.000 0.205 256 K C 0.917 177.537 176.600 0.033 0.000 1.046 256 K CA 2.373 58.676 56.287 0.027 0.000 0.933 256 K CB -0.294 32.214 32.500 0.012 0.000 0.728 256 K HN 0.855 nan 8.250 nan 0.000 0.454 257 D N -1.192 119.221 120.400 0.022 0.000 2.325 257 D HA 0.002 4.641 4.640 -0.000 0.000 0.225 257 D C 0.662 176.977 176.300 0.024 0.000 1.096 257 D CA 0.238 54.248 54.000 0.017 0.000 0.844 257 D CB 0.250 41.053 40.800 0.005 0.000 0.925 257 D HN 0.182 nan 8.370 nan 0.000 0.513 258 K N -0.583 119.846 120.400 0.049 0.000 2.358 258 K HA 0.211 4.531 4.320 -0.000 0.000 0.200 258 K C 0.411 177.076 176.600 0.107 0.000 1.030 258 K CA -0.325 56.001 56.287 0.065 0.000 1.097 258 K CB 0.489 33.031 32.500 0.071 0.000 0.862 258 K HN 0.213 nan 8.250 nan 0.000 0.534 259 M N 1.296 120.965 119.600 0.115 0.000 2.180 259 M HA 0.114 4.594 4.480 -0.000 0.000 0.358 259 M C -0.298 176.001 176.300 -0.001 0.000 1.233 259 M CA 0.027 55.388 55.300 0.102 0.000 1.114 259 M CB 1.430 34.122 32.600 0.153 0.000 1.594 259 M HN -0.197 nan 8.290 nan 0.000 0.467 260 S N 3.813 119.475 115.700 -0.064 0.000 2.499 260 S HA 0.497 4.967 4.470 -0.000 0.000 0.275 260 S C -0.937 173.625 174.600 -0.063 0.000 1.257 260 S CA -0.681 57.479 58.200 -0.066 0.000 1.050 260 S CB 0.298 63.447 63.200 -0.085 0.000 0.937 260 S HN 0.595 nan 8.310 nan 0.000 0.490 261 V N 5.442 125.331 119.914 -0.041 0.000 2.380 261 V HA 0.403 4.523 4.120 -0.000 0.000 0.286 261 V C 0.408 176.482 176.094 -0.033 0.000 1.015 261 V CA -0.435 61.843 62.300 -0.037 0.000 0.834 261 V CB 1.145 32.947 31.823 -0.035 0.000 1.009 261 V HN 0.992 nan 8.190 nan 0.000 0.428 262 S N 2.199 117.896 115.700 -0.006 0.000 2.900 262 S HA 0.060 4.530 4.470 -0.000 0.000 0.253 262 S C 1.132 175.734 174.600 0.003 0.000 1.029 262 S CA 0.488 58.680 58.200 -0.013 0.000 1.096 262 S CB 0.985 64.256 63.200 0.117 0.000 1.067 262 S HN 0.453 nan 8.310 nan 0.000 0.610 263 V N 3.672 123.592 119.914 0.010 0.000 2.759 263 V HA -0.188 3.931 4.120 -0.000 0.000 0.256 263 V C 1.917 177.996 176.094 -0.026 0.000 1.080 263 V CA 2.415 64.727 62.300 0.020 0.000 1.101 263 V CB -1.177 30.638 31.823 -0.014 0.000 0.698 263 V HN 0.835 nan 8.190 nan 0.000 0.477 264 N N 1.244 119.901 118.700 -0.071 0.000 2.309 264 N HA -0.209 4.531 4.740 -0.000 0.000 0.182 264 N C 1.575 177.014 175.510 -0.118 0.000 1.018 264 N CA 1.563 54.558 53.050 -0.091 0.000 0.876 264 N CB -0.340 38.092 38.487 -0.093 0.000 0.972 264 N HN 0.693 nan 8.380 nan 0.000 0.434 265 K N -2.357 117.920 120.400 -0.204 0.000 2.373 265 K HA 0.144 4.464 4.320 -0.000 0.000 0.200 265 K C 0.163 176.664 176.600 -0.166 0.000 1.054 265 K CA -0.112 56.013 56.287 -0.270 0.000 1.065 265 K CB 0.252 32.487 32.500 -0.442 0.000 0.886 265 K HN 0.139 nan 8.250 nan 0.000 0.546 266 Y N 0.921 121.284 120.300 0.106 0.000 2.452 266 Y HA 0.308 4.858 4.550 -0.000 0.000 0.262 266 Y C 1.249 177.225 175.900 0.127 0.000 1.089 266 Y CA -0.155 58.033 58.100 0.148 0.000 1.262 266 Y CB 0.816 39.323 38.460 0.079 0.000 1.236 266 Y HN 0.274 nan 8.280 nan 0.000 0.512 267 G N 1.376 110.299 108.800 0.204 0.000 2.593 267 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.237 267 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.237 267 G C -0.445 174.554 174.900 0.165 0.000 1.312 267 G CA -0.214 44.964 45.100 0.131 0.000 0.896 267 G HN 0.292 nan 8.290 nan 0.000 0.574 268 N N 1.379 120.179 118.700 0.167 0.000 2.420 268 N HA 0.435 5.175 4.740 -0.000 0.000 0.249 268 N C 1.112 176.868 175.510 0.409 0.000 1.033 268 N CA 0.615 53.829 53.050 0.272 0.000 0.944 268 N CB 0.722 39.383 38.487 0.290 0.000 1.113 268 N HN 0.982 nan 8.380 nan 0.000 0.502 269 T N 0.281 115.018 114.554 0.305 0.000 3.243 269 T HA 0.161 4.511 4.350 -0.000 0.000 0.264 269 T C 0.960 175.745 174.700 0.142 0.000 1.000 269 T CA -0.131 62.094 62.100 0.208 0.000 0.901 269 T CB -0.194 68.731 68.868 0.095 0.000 1.083 269 T HN 0.450 nan 8.240 nan 0.000 0.559 270 S N 1.935 117.758 115.700 0.206 0.000 4.046 270 S HA -0.400 4.069 4.470 -0.000 0.000 0.572 270 S C 1.977 176.545 174.600 -0.053 0.000 2.022 270 S CA 1.824 60.040 58.200 0.026 0.000 4.201 270 S CB -1.610 61.554 63.200 -0.060 0.000 0.438 270 S HN 1.537 nan 8.310 nan 0.000 0.618 271 A N 0.747 123.524 122.820 -0.072 0.000 2.186 271 A HA 0.290 4.610 4.320 -0.000 0.000 0.219 271 A C 2.285 179.809 177.584 -0.101 0.000 1.159 271 A CA 2.372 54.382 52.037 -0.045 0.000 0.680 271 A CB -1.123 17.867 19.000 -0.016 0.000 0.787 271 A HN 1.581 nan 8.150 nan 0.000 0.467 272 A N -1.434 121.326 122.820 -0.100 0.000 2.115 272 A HA 0.211 4.531 4.320 -0.000 0.000 0.211 272 A C 2.158 179.684 177.584 -0.096 0.000 1.169 272 A CA 1.227 53.162 52.037 -0.169 0.000 0.787 272 A CB -0.638 18.274 19.000 -0.147 0.000 0.858 272 A HN 0.505 nan 8.150 nan 0.000 0.474 273 S N 0.589 116.304 115.700 0.024 0.000 2.401 273 S HA -0.259 4.211 4.470 -0.000 0.000 0.236 273 S C 1.890 176.556 174.600 0.108 0.000 1.058 273 S CA 2.124 60.400 58.200 0.128 0.000 1.151 273 S CB -0.537 62.881 63.200 0.364 0.000 1.049 273 S HN 0.514 nan 8.310 nan 0.000 0.432 274 I N 2.848 123.499 120.570 0.134 0.000 2.179 274 I HA -0.119 4.051 4.170 -0.000 0.000 0.242 274 I C -0.597 175.601 176.117 0.136 0.000 1.088 274 I CA 1.391 62.782 61.300 0.152 0.000 1.357 274 I CB -1.370 36.779 38.000 0.248 0.000 1.051 274 I HN 0.398 nan 8.210 nan 0.000 0.409 275 P HA -0.173 nan 4.420 nan 0.000 0.216 275 P C 1.904 179.350 177.300 0.243 0.000 1.153 275 P CA 1.274 64.506 63.100 0.220 0.000 0.848 275 P CB -0.046 31.577 31.700 -0.127 0.000 0.787 276 L N -0.052 121.189 121.223 0.029 0.000 2.191 276 L HA -0.067 4.273 4.340 -0.000 0.000 0.212 276 L C 2.651 179.573 176.870 0.087 0.000 1.103 276 L CA 1.698 56.500 54.840 -0.062 0.000 0.769 276 L CB -1.617 40.227 42.059 -0.357 0.000 0.908 276 L HN -0.035 nan 8.230 nan 0.000 0.438 277 S N -1.354 114.407 115.700 0.101 0.000 2.425 277 S HA 0.046 4.516 4.470 -0.000 0.000 0.225 277 S C 1.959 176.558 174.600 -0.001 0.000 1.024 277 S CA 0.400 58.654 58.200 0.090 0.000 0.951 277 S CB -0.092 63.142 63.200 0.058 0.000 0.796 277 S HN 0.417 nan 8.310 nan 0.000 0.498 278 I N 1.516 122.053 120.570 -0.056 0.000 2.394 278 I HA -0.124 4.046 4.170 -0.000 0.000 0.251 278 I C 2.186 178.092 176.117 -0.350 0.000 1.136 278 I CA 1.252 62.373 61.300 -0.298 0.000 1.425 278 I CB -0.292 37.418 38.000 -0.483 0.000 1.079 278 I HN 0.293 nan 8.210 nan 0.000 0.425 279 D N 0.743 121.120 120.400 -0.038 0.000 2.144 279 D HA -0.264 4.376 4.640 -0.000 0.000 0.199 279 D C 2.149 178.491 176.300 0.070 0.000 0.984 279 D CA 1.359 55.476 54.000 0.196 0.000 0.834 279 D CB 0.021 41.054 40.800 0.388 0.000 0.955 279 D HN 0.372 nan 8.370 nan 0.000 0.465 280 Q N -0.071 119.759 119.800 0.051 0.000 2.016 280 Q HA -0.167 4.173 4.340 -0.000 0.000 0.200 280 Q C 1.749 177.726 176.000 -0.039 0.000 0.978 280 Q CA 1.271 57.091 55.803 0.029 0.000 0.833 280 Q CB -0.026 28.740 28.738 0.047 0.000 0.895 280 Q HN 0.155 nan 8.270 nan 0.000 0.427 281 E N 0.645 120.786 120.200 -0.098 0.000 2.209 281 E HA -0.160 4.190 4.350 -0.000 0.000 0.196 281 E C 2.094 178.589 176.600 -0.174 0.000 0.993 281 E CA 0.792 57.105 56.400 -0.145 0.000 0.819 281 E CB -0.145 29.433 29.700 -0.202 0.000 0.745 281 E HN 0.473 nan 8.360 nan 0.000 0.477 282 L N 0.990 122.095 121.223 -0.197 0.000 2.068 282 L HA -0.092 4.248 4.340 -0.000 0.000 0.204 282 L C 2.339 179.177 176.870 -0.053 0.000 1.076 282 L CA 1.149 55.888 54.840 -0.168 0.000 0.753 282 L CB -0.299 41.661 42.059 -0.164 0.000 0.910 282 L HN 0.124 nan 8.230 nan 0.000 0.439 283 K N -1.132 119.261 120.400 -0.011 0.000 2.487 283 K HA 0.004 4.324 4.320 -0.000 0.000 0.192 283 K C 0.385 176.986 176.600 0.001 0.000 1.027 283 K CA 0.541 56.837 56.287 0.016 0.000 1.054 283 K CB -0.072 32.456 32.500 0.046 0.000 0.824 283 K HN 0.225 nan 8.250 nan 0.000 0.510 284 N N 1.196 119.883 118.700 -0.021 0.000 2.234 284 N HA 0.076 4.816 4.740 -0.000 0.000 0.227 284 N C 0.151 175.642 175.510 -0.032 0.000 1.151 284 N CA 0.509 53.545 53.050 -0.023 0.000 0.865 284 N CB 0.998 39.468 38.487 -0.029 0.000 1.066 284 N HN 0.458 nan 8.380 nan 0.000 0.515 285 G N 1.550 110.330 108.800 -0.035 0.000 2.390 285 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.299 285 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.299 285 G C 0.760 175.628 174.900 -0.053 0.000 1.002 285 G CA 0.530 45.608 45.100 -0.037 0.000 0.979 285 G HN 0.364 nan 8.290 nan 0.000 0.513 286 K N -1.355 118.996 120.400 -0.082 0.000 2.374 286 K HA 0.323 4.643 4.320 -0.000 0.000 0.202 286 K C 0.112 176.635 176.600 -0.128 0.000 1.040 286 K CA -0.335 55.901 56.287 -0.085 0.000 1.085 286 K CB 0.851 33.308 32.500 -0.072 0.000 0.873 286 K HN 0.347 nan 8.250 nan 0.000 0.539 287 L N 0.881 121.991 121.223 -0.189 0.000 2.406 287 L HA 0.427 4.767 4.340 -0.000 0.000 0.272 287 L C -1.542 175.167 176.870 -0.269 0.000 0.980 287 L CA -0.271 54.389 54.840 -0.301 0.000 0.831 287 L CB 1.238 42.972 42.059 -0.542 0.000 1.253 287 L HN -0.159 nan 8.230 nan 0.000 0.406 288 K N 2.700 123.007 120.400 -0.155 0.000 2.480 288 K HA 0.404 4.724 4.320 -0.000 0.000 0.258 288 K C -1.331 175.357 176.600 0.146 0.000 0.990 288 K CA -1.157 55.128 56.287 -0.003 0.000 0.857 288 K CB 1.634 34.145 32.500 0.018 0.000 1.384 288 K HN 0.516 nan 8.250 nan 0.000 0.446 289 D N 2.264 122.817 120.400 0.255 0.000 2.648 289 D HA -0.072 4.568 4.640 -0.000 0.000 0.229 289 D C 0.010 176.409 176.300 0.166 0.000 1.119 289 D CA 1.588 55.744 54.000 0.260 0.000 0.850 289 D CB 0.125 41.022 40.800 0.162 0.000 1.169 289 D HN 0.516 nan 8.370 nan 0.000 0.489 290 D N 0.157 120.659 120.400 0.170 0.000 2.876 290 D HA -0.147 4.493 4.640 -0.000 0.000 0.196 290 D C -0.434 175.930 176.300 0.107 0.000 1.014 290 D CA 0.727 54.795 54.000 0.113 0.000 1.012 290 D CB -0.762 40.084 40.800 0.076 0.000 1.080 290 D HN 0.420 nan 8.370 nan 0.000 0.438 291 D N 0.333 120.810 120.400 0.129 0.000 2.339 291 D HA 0.329 4.969 4.640 -0.000 0.000 0.245 291 D C 0.280 176.649 176.300 0.114 0.000 1.115 291 D CA 0.555 54.606 54.000 0.085 0.000 0.917 291 D CB 0.814 41.633 40.800 0.032 0.000 1.192 291 D HN -0.171 nan 8.370 nan 0.000 0.428 292 T N 1.696 116.300 114.554 0.083 0.000 2.770 292 T HA 0.531 4.881 4.350 -0.000 0.000 0.283 292 T C 0.186 174.939 174.700 0.089 0.000 0.988 292 T CA -0.599 61.557 62.100 0.094 0.000 0.957 292 T CB 0.266 69.177 68.868 0.072 0.000 0.930 292 T HN 0.229 nan 8.240 nan 0.000 0.443 293 I N 0.441 121.079 120.570 0.114 0.000 2.603 293 I HA 0.842 5.012 4.170 -0.000 0.000 0.300 293 I C -0.847 175.356 176.117 0.144 0.000 1.017 293 I CA -1.281 60.084 61.300 0.109 0.000 1.098 293 I CB 1.774 39.819 38.000 0.076 0.000 1.279 293 I HN 0.173 nan 8.210 nan 0.000 0.437 294 V N 6.228 126.254 119.914 0.187 0.000 2.384 294 V HA 0.460 4.580 4.120 -0.000 0.000 0.287 294 V C 0.073 176.318 176.094 0.252 0.000 1.020 294 V CA -0.435 62.010 62.300 0.241 0.000 0.850 294 V CB 1.455 33.466 31.823 0.312 0.000 0.987 294 V HN 0.543 nan 8.190 nan 0.000 0.436 295 L N 5.509 126.858 121.223 0.210 0.000 2.325 295 L HA 0.854 5.194 4.340 -0.000 0.000 0.278 295 L C -0.548 176.456 176.870 0.223 0.000 1.023 295 L CA -0.757 54.193 54.840 0.182 0.000 0.811 295 L CB 1.986 44.150 42.059 0.174 0.000 1.249 295 L HN 0.461 nan 8.230 nan 0.000 0.431 296 V N 1.465 121.506 119.914 0.212 0.000 3.077 296 V HA 0.950 5.070 4.120 -0.000 0.000 0.299 296 V C -0.790 175.469 176.094 0.275 0.000 1.276 296 V CA 0.138 62.595 62.300 0.261 0.000 0.993 296 V CB 2.228 34.230 31.823 0.299 0.000 1.076 296 V HN 0.887 nan 8.190 nan 0.000 0.434 297 G N 3.540 112.546 108.800 0.343 0.000 2.559 297 G HA2 0.815 4.775 3.960 -0.000 0.000 0.291 297 G HA3 0.815 4.775 3.960 -0.000 0.000 0.291 297 G C -1.657 173.555 174.900 0.520 0.000 1.424 297 G CA 0.012 45.351 45.100 0.399 0.000 0.786 297 G HN 1.946 nan 8.290 nan 0.000 0.485 298 F N -1.300 118.822 119.950 0.286 0.000 2.719 298 F HA 0.855 5.382 4.527 -0.000 0.000 0.309 298 F C -0.208 175.746 175.800 0.258 0.000 1.138 298 F CA -0.245 57.979 58.000 0.373 0.000 0.943 298 F CB 1.483 40.771 39.000 0.479 0.000 1.304 298 F HN 1.226 nan 8.300 nan 0.000 0.445 299 G N 0.056 108.709 108.800 -0.245 0.000 2.687 299 G HA2 0.535 4.494 3.960 -0.000 0.000 0.291 299 G HA3 0.535 4.494 3.960 -0.000 0.000 0.291 299 G C -0.904 173.940 174.900 -0.094 0.000 1.420 299 G CA -0.587 44.269 45.100 -0.407 0.000 0.796 299 G HN 1.172 nan 8.290 nan 0.000 0.485 300 G N -1.364 107.391 108.800 -0.075 0.000 2.313 300 G HA2 0.529 4.489 3.960 -0.000 0.000 0.250 300 G HA3 0.529 4.489 3.960 -0.000 0.000 0.250 300 G C 0.852 175.760 174.900 0.014 0.000 1.281 300 G CA 1.021 46.140 45.100 0.031 0.000 0.917 300 G HN 1.786 nan 8.290 nan 0.000 0.501 301 G N 1.668 110.490 108.800 0.036 0.000 4.316 301 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.196 301 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.196 301 G C 0.225 175.119 174.900 -0.011 0.000 1.059 301 G CA -0.553 44.547 45.100 -0.001 0.000 0.917 301 G HN 0.657 nan 8.290 nan 0.000 0.309 302 L N 2.641 123.857 121.223 -0.012 0.000 2.357 302 L HA 0.664 5.004 4.340 -0.000 0.000 0.273 302 L C 0.565 177.516 176.870 0.133 0.000 1.080 302 L CA -0.341 54.527 54.840 0.047 0.000 0.803 302 L CB 1.676 43.632 42.059 -0.171 0.000 1.174 302 L HN 0.454 nan 8.230 nan 0.000 0.443 303 T N -2.029 112.662 114.554 0.228 0.000 2.916 303 T HA 0.763 5.113 4.350 -0.000 0.000 0.292 303 T C -1.159 173.864 174.700 0.537 0.000 1.064 303 T CA -0.745 61.465 62.100 0.184 0.000 1.011 303 T CB 1.974 70.811 68.868 -0.053 0.000 1.152 303 T HN 0.722 nan 8.240 nan 0.000 0.510 304 W N -0.662 120.880 121.300 0.403 0.000 3.146 304 W HA 0.799 5.459 4.660 -0.000 0.000 0.319 304 W C -1.006 175.748 176.519 0.392 0.000 1.258 304 W CA -1.226 56.366 57.345 0.413 0.000 1.189 304 W CB 0.868 30.577 29.460 0.414 0.000 1.412 304 W HN 1.067 nan 8.180 nan 0.000 0.567 305 G N 0.458 109.628 108.800 0.616 0.000 2.718 305 G HA2 0.881 4.840 3.960 -0.000 0.000 0.295 305 G HA3 0.881 4.840 3.960 -0.000 0.000 0.295 305 G C -2.091 173.034 174.900 0.376 0.000 1.421 305 G CA -0.405 44.946 45.100 0.419 0.000 0.902 305 G HN 1.502 nan 8.290 nan 0.000 0.501 306 A N 1.049 124.053 122.820 0.307 0.000 2.488 306 A HA 0.876 5.196 4.320 -0.000 0.000 0.298 306 A C -0.707 177.013 177.584 0.226 0.000 1.044 306 A CA -0.516 51.675 52.037 0.257 0.000 0.693 306 A CB 1.461 20.604 19.000 0.238 0.000 1.272 306 A HN 0.733 nan 8.150 nan 0.000 0.402 307 M N 0.606 120.326 119.600 0.199 0.000 2.593 307 M HA 0.599 5.079 4.480 -0.000 0.000 0.290 307 M C -0.623 175.773 176.300 0.160 0.000 1.244 307 M CA -0.469 54.940 55.300 0.182 0.000 0.857 307 M CB 2.839 35.526 32.600 0.146 0.000 1.738 307 M HN 0.616 nan 8.290 nan 0.000 0.461 308 T N 2.718 117.357 114.554 0.141 0.000 2.881 308 T HA 0.791 5.141 4.350 -0.000 0.000 0.291 308 T C -1.733 173.036 174.700 0.115 0.000 0.990 308 T CA -0.521 61.651 62.100 0.120 0.000 0.976 308 T CB 0.716 69.639 68.868 0.091 0.000 0.970 308 T HN 0.651 nan 8.240 nan 0.000 0.438 309 I N 2.847 123.493 120.570 0.126 0.000 2.692 309 I HA 0.596 4.766 4.170 -0.000 0.000 0.293 309 I C -1.340 174.866 176.117 0.148 0.000 1.200 309 I CA -0.919 60.455 61.300 0.123 0.000 1.036 309 I CB 1.955 40.031 38.000 0.126 0.000 1.258 309 I HN 0.450 nan 8.210 nan 0.000 0.421 310 K N 7.791 128.262 120.400 0.119 0.000 2.267 310 K HA 0.167 4.487 4.320 -0.000 0.000 0.282 310 K C -0.415 176.288 176.600 0.171 0.000 1.078 310 K CA -0.621 55.748 56.287 0.137 0.000 0.903 310 K CB 0.666 33.219 32.500 0.088 0.000 1.111 310 K HN 0.625 nan 8.250 nan 0.000 0.475 311 W N 3.595 124.903 121.300 0.014 0.000 2.187 311 W HA 0.170 4.830 4.660 -0.000 0.000 0.348 311 W C 0.174 176.702 176.519 0.014 0.000 1.282 311 W CA 1.780 59.131 57.345 0.009 0.000 1.271 311 W CB 0.672 30.128 29.460 -0.006 0.000 1.170 311 W HN 0.828 nan 8.180 nan 0.000 0.583 312 G N 3.042 111.633 108.800 -0.348 0.000 2.379 312 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.609 312 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.609 312 G C -1.477 173.279 174.900 -0.240 0.000 1.484 312 G CA -0.918 44.078 45.100 -0.172 0.000 0.921 312 G HN 0.562 nan 8.290 nan 0.000 0.658 313 K N 0.000 120.310 120.400 -0.149 0.000 2.780 313 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 313 K CA 0.000 56.214 56.287 -0.122 0.000 0.838 313 K CB 0.000 32.454 32.500 -0.076 0.000 1.064 313 K HN 0.000 nan 8.250 nan 0.000 0.543