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 4daa_1_B DATA FIRST_RESID 1 DATA SEQUENCE GYTLWNDQIV KDEEVKIDKE DRGYQFGDGV YEVVKVYNGE MFTVNEHIDR DATA SEQUENCE LYASAEKIRI TIPYTKDKFH QLLHELVEKN ELNTGHIYFQ VTRGTSPRAH DATA SEQUENCE QFPENTVKPV IIGYTKENPR PLENLEKGVK ATFVEDIRWL RCDIKSLNLL DATA SEQUENCE GAVLAKQEAH EKGCYEAILH RNNTVTEGSS SNVFGIKDGI LYTHPANNMI DATA SEQUENCE LKGITRDVVI ACANEINMPV KEIPFTTHEA LKMDELFVTS TTSEITPVIE DATA SEQUENCE IDGKLIRDGK VGEWTRKLQK QFETKIP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.788 174.900 -0.186 0.000 0.946 1 G CA 0.000 45.080 45.100 -0.033 0.000 0.502 2 Y N -0.655 119.661 120.300 0.028 0.000 2.499 2 Y HA 0.729 5.278 4.550 -0.002 0.000 0.347 2 Y C 0.248 176.191 175.900 0.072 0.000 0.987 2 Y CA -0.488 57.635 58.100 0.039 0.000 1.044 2 Y CB 3.052 41.534 38.460 0.036 0.000 1.245 2 Y HN 0.511 nan 8.280 nan 0.000 0.461 3 T N 3.623 118.303 114.554 0.211 0.000 2.861 3 T HA 0.321 4.670 4.350 -0.002 0.000 0.287 3 T C -1.429 173.407 174.700 0.228 0.000 1.003 3 T CA -0.631 61.589 62.100 0.199 0.000 0.977 3 T CB 1.173 70.097 68.868 0.093 0.000 0.996 3 T HN 0.427 nan 8.240 nan 0.000 0.448 4 L N 3.971 125.331 121.223 0.230 0.000 2.385 4 L HA 0.515 4.854 4.340 -0.002 0.000 0.281 4 L C -1.295 175.754 176.870 0.299 0.000 1.106 4 L CA -0.247 54.712 54.840 0.199 0.000 0.856 4 L CB -0.046 42.085 42.059 0.120 0.000 1.186 4 L HN 0.728 nan 8.230 nan 0.000 0.453 5 W N 8.174 129.510 121.300 0.060 0.000 2.413 5 W HA 0.361 5.019 4.660 -0.003 0.000 0.308 5 W C 0.233 176.785 176.519 0.055 0.000 0.997 5 W CA -0.630 56.754 57.345 0.065 0.000 1.447 5 W CB 0.027 29.519 29.460 0.053 0.000 1.263 5 W HN 0.831 nan 8.180 nan 0.000 0.416 6 N N 2.213 121.029 118.700 0.192 0.000 2.349 6 N HA -0.309 4.430 4.740 -0.002 0.000 0.190 6 N C 0.216 175.774 175.510 0.079 0.000 0.638 6 N CA 2.384 55.495 53.050 0.101 0.000 1.509 6 N CB -1.236 37.195 38.487 -0.092 0.000 1.496 6 N HN 0.561 nan 8.380 nan 0.000 0.396 7 D N 1.701 122.066 120.400 -0.058 0.000 2.670 7 D HA 0.225 4.864 4.640 -0.002 0.000 0.255 7 D C -0.400 175.801 176.300 -0.165 0.000 1.286 7 D CA 0.119 53.961 54.000 -0.263 0.000 0.830 7 D CB 0.119 40.621 40.800 -0.497 0.000 1.065 7 D HN 0.296 nan 8.370 nan 0.000 0.486 8 Q N 0.214 119.973 119.800 -0.069 0.000 2.389 8 Q HA 0.423 4.762 4.340 -0.002 0.000 0.277 8 Q C -0.727 175.317 176.000 0.073 0.000 1.082 8 Q CA -0.723 55.074 55.803 -0.011 0.000 0.810 8 Q CB 2.860 31.596 28.738 -0.004 0.000 1.374 8 Q HN 0.123 nan 8.270 nan 0.000 0.422 9 I N 2.436 123.055 120.570 0.081 0.000 2.354 9 I HA 0.478 4.647 4.170 -0.002 0.000 0.292 9 I C 0.352 176.599 176.117 0.217 0.000 0.989 9 I CA -0.675 60.709 61.300 0.141 0.000 1.188 9 I CB 1.142 39.185 38.000 0.072 0.000 1.342 9 I HN 0.451 nan 8.210 nan 0.000 0.457 10 V N 3.588 123.671 119.914 0.281 0.000 3.156 10 V HA 0.632 4.751 4.120 -0.002 0.000 0.310 10 V C -0.246 175.934 176.094 0.144 0.000 1.234 10 V CA -1.252 61.202 62.300 0.255 0.000 1.065 10 V CB 1.915 33.875 31.823 0.229 0.000 1.088 10 V HN 0.537 nan 8.190 nan 0.000 0.451 11 K N 1.292 121.664 120.400 -0.047 0.000 2.295 11 K HA 0.264 4.583 4.320 -0.002 0.000 0.270 11 K C 0.749 177.236 176.600 -0.188 0.000 1.011 11 K CA 0.244 56.334 56.287 -0.327 0.000 0.953 11 K CB 0.345 32.691 32.500 -0.257 0.000 0.956 11 K HN 0.767 nan 8.250 nan 0.000 0.477 12 D N 2.346 122.609 120.400 -0.227 0.000 2.133 12 D HA -0.182 4.457 4.640 -0.002 0.000 0.195 12 D C 0.859 177.050 176.300 -0.182 0.000 0.997 12 D CA 1.516 55.407 54.000 -0.181 0.000 0.840 12 D CB 0.153 40.841 40.800 -0.186 0.000 0.947 12 D HN 0.543 nan 8.370 nan 0.000 0.452 13 E N 0.659 120.761 120.200 -0.163 0.000 2.401 13 E HA -0.097 4.252 4.350 -0.002 0.000 0.199 13 E C 1.532 178.059 176.600 -0.122 0.000 1.023 13 E CA 0.474 56.791 56.400 -0.138 0.000 0.859 13 E CB -0.155 29.478 29.700 -0.112 0.000 0.780 13 E HN 0.466 nan 8.360 nan 0.000 0.523 14 E N -0.019 120.117 120.200 -0.107 0.000 2.447 14 E HA 0.047 4.396 4.350 -0.002 0.000 0.195 14 E C -0.204 176.298 176.600 -0.164 0.000 1.028 14 E CA -0.011 56.360 56.400 -0.049 0.000 0.876 14 E CB 0.650 30.385 29.700 0.058 0.000 0.885 14 E HN 0.031 nan 8.360 nan 0.000 0.500 15 V N 3.075 122.767 119.914 -0.371 0.000 2.488 15 V HA 0.084 4.203 4.120 -0.002 0.000 0.277 15 V C -0.009 175.672 176.094 -0.687 0.000 1.046 15 V CA -0.047 61.729 62.300 -0.874 0.000 0.986 15 V CB 0.638 32.008 31.823 -0.754 0.000 0.989 15 V HN 0.139 nan 8.190 nan 0.000 0.475 16 K N 5.138 125.051 120.400 -0.811 0.000 2.578 16 K HA 0.601 4.920 4.320 -0.002 0.000 0.250 16 K C -1.389 175.058 176.600 -0.256 0.000 0.955 16 K CA -0.785 55.279 56.287 -0.372 0.000 0.825 16 K CB 1.749 34.154 32.500 -0.160 0.000 1.151 16 K HN 0.295 nan 8.250 nan 0.000 0.432 17 I N 2.086 122.515 120.570 -0.235 0.000 2.428 17 I HA 0.131 4.300 4.170 -0.002 0.000 0.289 17 I C 0.627 176.689 176.117 -0.091 0.000 1.019 17 I CA -0.147 61.064 61.300 -0.148 0.000 1.351 17 I CB 0.811 38.667 38.000 -0.240 0.000 1.412 17 I HN 0.842 nan 8.210 nan 0.000 0.513 18 D N 5.334 125.734 120.400 -0.001 0.000 2.313 18 D HA 0.052 4.691 4.640 -0.002 0.000 0.247 18 D C 1.038 177.367 176.300 0.048 0.000 1.094 18 D CA -0.340 53.681 54.000 0.034 0.000 0.925 18 D CB 1.674 42.520 40.800 0.077 0.000 1.188 18 D HN 0.609 nan 8.370 nan 0.000 0.430 19 K N 1.748 122.200 120.400 0.088 0.000 2.209 19 K HA -0.106 4.213 4.320 -0.002 0.000 0.204 19 K C 0.760 177.479 176.600 0.200 0.000 1.048 19 K CA 1.166 57.572 56.287 0.199 0.000 0.940 19 K CB 0.065 32.646 32.500 0.135 0.000 0.729 19 K HN 0.382 nan 8.250 nan 0.000 0.451 20 E N 1.858 122.131 120.200 0.123 0.000 2.349 20 E HA 0.020 4.369 4.350 -0.002 0.000 0.201 20 E C -0.704 175.975 176.600 0.130 0.000 1.087 20 E CA -0.252 56.212 56.400 0.105 0.000 1.128 20 E CB 0.172 29.923 29.700 0.085 0.000 1.188 20 E HN 0.261 nan 8.360 nan 0.000 0.445 21 D N 1.166 121.658 120.400 0.154 0.000 2.317 21 D HA 0.048 4.687 4.640 -0.002 0.000 0.252 21 D C 0.871 177.282 176.300 0.185 0.000 1.174 21 D CA -0.135 53.956 54.000 0.152 0.000 0.866 21 D CB 0.729 41.605 40.800 0.126 0.000 1.127 21 D HN 0.044 nan 8.370 nan 0.000 0.467 22 R N 2.237 122.860 120.500 0.204 0.000 2.303 22 R HA -0.090 4.249 4.340 -0.002 0.000 0.225 22 R C 1.815 178.270 176.300 0.257 0.000 1.114 22 R CA 1.026 57.313 56.100 0.312 0.000 1.007 22 R CB 0.035 30.500 30.300 0.275 0.000 0.861 22 R HN 0.461 nan 8.270 nan 0.000 0.471 23 G N -0.749 108.163 108.800 0.186 0.000 2.623 23 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.214 23 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.214 23 G C 0.929 175.937 174.900 0.180 0.000 1.138 23 G CA -0.038 45.158 45.100 0.160 0.000 0.794 23 G HN 0.248 nan 8.290 nan 0.000 0.535 24 Y N 0.581 120.881 120.300 0.000 0.000 2.436 24 Y HA 0.222 4.771 4.550 -0.003 0.000 0.288 24 Y C 2.579 178.401 175.900 -0.129 0.000 1.112 24 Y CA 0.766 58.834 58.100 -0.052 0.000 1.220 24 Y CB 0.315 38.748 38.460 -0.045 0.000 1.073 24 Y HN 0.241 nan 8.280 nan 0.000 0.552 25 Q N -2.081 117.618 119.800 -0.168 0.000 2.384 25 Q HA 0.107 4.446 4.340 -0.002 0.000 0.207 25 Q C 0.222 175.707 176.000 -0.858 0.000 0.904 25 Q CA 0.547 56.005 55.803 -0.575 0.000 0.933 25 Q CB 0.475 28.803 28.738 -0.684 0.000 1.077 25 Q HN 0.433 nan 8.270 nan 0.000 0.522 26 F N -1.882 118.026 119.950 -0.070 0.000 2.975 26 F HA 0.300 4.829 4.527 0.004 0.000 0.366 26 F C 1.033 176.791 175.800 -0.069 0.000 1.071 26 F CA 0.137 58.087 58.000 -0.084 0.000 1.102 26 F CB 1.061 40.015 39.000 -0.077 0.000 1.176 26 F HN -0.019 nan 8.300 nan 0.000 0.545 27 G N 1.531 110.390 108.800 0.098 0.000 2.249 27 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.273 27 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.273 27 G C -0.172 174.776 174.900 0.080 0.000 1.036 27 G CA 0.502 45.635 45.100 0.055 0.000 0.824 27 G HN 0.320 nan 8.290 nan 0.000 0.504 28 D N 0.693 121.178 120.400 0.143 0.000 2.551 28 D HA 0.532 5.171 4.640 -0.002 0.000 0.223 28 D C 0.861 177.210 176.300 0.083 0.000 1.144 28 D CA 1.205 55.272 54.000 0.112 0.000 1.025 28 D CB -0.334 40.543 40.800 0.128 0.000 1.085 28 D HN 0.880 nan 8.370 nan 0.000 0.506 29 G N -0.159 108.691 108.800 0.083 0.000 2.430 29 G HA2 0.479 4.438 3.960 -0.002 0.000 0.300 29 G HA3 0.479 4.438 3.960 -0.002 0.000 0.300 29 G C -1.230 173.741 174.900 0.117 0.000 1.330 29 G CA -0.157 44.993 45.100 0.084 0.000 0.813 29 G HN 0.457 nan 8.290 nan 0.000 0.487 30 V N -2.089 117.894 119.914 0.114 0.000 3.102 30 V HA 0.986 5.105 4.120 -0.002 0.000 0.312 30 V C -0.737 175.447 176.094 0.150 0.000 1.135 30 V CA -1.072 61.304 62.300 0.126 0.000 1.022 30 V CB 1.319 33.157 31.823 0.026 0.000 1.056 30 V HN 1.979 nan 8.190 nan 0.000 0.436 31 Y N -0.925 119.308 120.300 -0.112 0.000 2.655 31 Y HA 0.966 5.515 4.550 -0.002 0.000 0.336 31 Y C -1.059 174.594 175.900 -0.411 0.000 1.154 31 Y CA -1.041 56.877 58.100 -0.303 0.000 1.055 31 Y CB 1.634 39.941 38.460 -0.256 0.000 1.295 31 Y HN 0.709 nan 8.280 nan 0.000 0.465 32 E N 0.487 120.168 120.200 -0.865 0.000 2.413 32 E HA 0.658 5.007 4.350 -0.002 0.000 0.277 32 E C -1.795 174.332 176.600 -0.789 0.000 0.958 32 E CA -0.898 54.955 56.400 -0.911 0.000 0.779 32 E CB 3.001 32.059 29.700 -1.069 0.000 1.278 32 E HN 0.575 nan 8.360 nan 0.000 0.456 33 V N 1.641 121.288 119.914 -0.445 0.000 2.482 33 V HA 0.329 4.448 4.120 -0.002 0.000 0.295 33 V C -0.575 175.313 176.094 -0.343 0.000 1.026 33 V CA -0.732 61.419 62.300 -0.249 0.000 0.856 33 V CB 1.907 33.674 31.823 -0.093 0.000 1.001 33 V HN 0.385 nan 8.190 nan 0.000 0.424 34 V N 4.973 124.787 119.914 -0.167 0.000 2.459 34 V HA 0.510 4.629 4.120 -0.002 0.000 0.295 34 V C 0.185 176.276 176.094 -0.005 0.000 1.029 34 V CA -0.988 61.198 62.300 -0.189 0.000 0.874 34 V CB 1.998 33.820 31.823 -0.002 0.000 0.985 34 V HN 0.636 nan 8.190 nan 0.000 0.438 35 K N 3.147 123.549 120.400 0.003 0.000 2.234 35 K HA 0.487 4.806 4.320 -0.002 0.000 0.282 35 K C -0.986 175.523 176.600 -0.152 0.000 1.039 35 K CA -0.158 56.076 56.287 -0.087 0.000 0.928 35 K CB 1.558 33.932 32.500 -0.209 0.000 1.039 35 K HN 0.462 nan 8.250 nan 0.000 0.470 36 V N 5.765 125.560 119.914 -0.199 0.000 2.417 36 V HA 0.300 4.418 4.120 -0.002 0.000 0.291 36 V C -1.051 174.936 176.094 -0.179 0.000 1.024 36 V CA -0.815 61.425 62.300 -0.100 0.000 0.861 36 V CB 0.912 32.730 31.823 -0.008 0.000 0.985 36 V HN 0.529 nan 8.190 nan 0.000 0.436 37 Y N 2.833 123.182 120.300 0.081 0.000 2.328 37 Y HA 0.362 4.911 4.550 -0.002 0.000 0.333 37 Y C 0.805 176.730 175.900 0.042 0.000 0.958 37 Y CA -1.337 56.788 58.100 0.041 0.000 1.167 37 Y CB 0.940 39.403 38.460 0.004 0.000 1.151 37 Y HN 0.836 nan 8.280 nan 0.000 0.470 38 N N 2.061 120.868 118.700 0.178 0.000 2.714 38 N HA -0.226 4.513 4.740 -0.002 0.000 0.252 38 N C 1.054 176.621 175.510 0.095 0.000 1.014 38 N CA 0.944 54.059 53.050 0.110 0.000 0.735 38 N CB -0.903 37.640 38.487 0.093 0.000 0.924 38 N HN 1.168 nan 8.380 nan 0.000 0.540 39 G N -0.959 107.891 108.800 0.082 0.000 2.212 39 G HA2 -0.395 3.564 3.960 -0.002 0.000 0.266 39 G HA3 -0.395 3.564 3.960 -0.002 0.000 0.266 39 G C -0.107 174.851 174.900 0.096 0.000 0.978 39 G CA 0.638 45.777 45.100 0.064 0.000 0.632 39 G HN 0.633 nan 8.290 nan 0.000 0.537 40 E N 0.304 120.588 120.200 0.140 0.000 2.175 40 E HA 0.593 4.942 4.350 -0.002 0.000 0.278 40 E C 0.543 177.267 176.600 0.207 0.000 0.969 40 E CA -0.820 55.686 56.400 0.177 0.000 0.796 40 E CB 0.351 30.161 29.700 0.183 0.000 1.104 40 E HN 0.309 nan 8.360 nan 0.000 0.395 41 M N 4.706 124.421 119.600 0.192 0.000 2.193 41 M HA 0.145 4.624 4.480 -0.002 0.000 0.342 41 M C -0.316 176.125 176.300 0.236 0.000 1.413 41 M CA -0.373 55.034 55.300 0.177 0.000 1.191 41 M CB 0.139 32.804 32.600 0.109 0.000 1.633 41 M HN 0.444 nan 8.290 nan 0.000 0.458 42 F N 4.238 124.276 119.950 0.146 0.000 2.538 42 F HA 0.042 4.569 4.527 -0.001 0.000 0.371 42 F C 1.296 177.206 175.800 0.184 0.000 1.087 42 F CA 0.482 58.600 58.000 0.197 0.000 1.250 42 F CB 0.464 39.659 39.000 0.326 0.000 1.110 42 F HN 0.850 nan 8.300 nan 0.000 0.570 43 T N 1.847 116.076 114.554 -0.542 0.000 3.669 43 T HA -0.255 4.094 4.350 -0.002 0.000 0.371 43 T C 1.043 175.735 174.700 -0.014 0.000 0.763 43 T CA 0.648 62.526 62.100 -0.371 0.000 1.877 43 T CB -2.537 66.019 68.868 -0.521 0.000 1.799 43 T HN 0.746 nan 8.240 nan 0.000 0.720 44 V N 0.556 120.469 119.914 -0.001 0.000 2.594 44 V HA -0.208 3.911 4.120 -0.002 0.000 0.253 44 V C 2.401 178.477 176.094 -0.030 0.000 1.069 44 V CA 2.395 64.695 62.300 -0.001 0.000 1.082 44 V CB -0.420 31.306 31.823 -0.160 0.000 0.680 44 V HN 0.749 nan 8.190 nan 0.000 0.469 45 N N 0.145 118.818 118.700 -0.045 0.000 2.171 45 N HA -0.126 4.613 4.740 -0.002 0.000 0.184 45 N C 1.727 177.208 175.510 -0.048 0.000 1.021 45 N CA 1.472 54.500 53.050 -0.037 0.000 0.854 45 N CB -0.287 38.195 38.487 -0.008 0.000 0.994 45 N HN 0.532 nan 8.380 nan 0.000 0.426 46 E N 0.287 120.442 120.200 -0.075 0.000 2.085 46 E HA -0.118 4.231 4.350 -0.002 0.000 0.194 46 E C 1.866 178.378 176.600 -0.147 0.000 0.994 46 E CA 1.035 57.355 56.400 -0.134 0.000 0.801 46 E CB -0.321 29.253 29.700 -0.210 0.000 0.743 46 E HN 0.502 nan 8.360 nan 0.000 0.453 47 H N -0.428 118.629 119.070 -0.021 0.000 2.389 47 H HA -0.039 4.517 4.556 -0.001 0.000 0.299 47 H C 1.958 177.311 175.328 0.042 0.000 1.081 47 H CA 1.026 57.083 56.048 0.014 0.000 1.345 47 H CB 0.056 29.861 29.762 0.072 0.000 1.393 47 H HN 0.133 nan 8.280 nan 0.000 0.520 48 I N 1.123 121.762 120.570 0.114 0.000 2.252 48 I HA -0.207 3.962 4.170 -0.002 0.000 0.245 48 I C 1.920 178.024 176.117 -0.022 0.000 1.102 48 I CA 1.043 62.343 61.300 -0.001 0.000 1.385 48 I CB -0.835 37.081 38.000 -0.140 0.000 1.064 48 I HN 0.107 nan 8.210 nan 0.000 0.414 49 D N 0.547 120.911 120.400 -0.059 0.000 2.123 49 D HA -0.210 4.429 4.640 -0.002 0.000 0.196 49 D C 2.335 178.647 176.300 0.020 0.000 0.992 49 D CA 1.148 55.115 54.000 -0.054 0.000 0.833 49 D CB -0.232 40.530 40.800 -0.064 0.000 0.954 49 D HN 0.237 nan 8.370 nan 0.000 0.455 50 R N -0.084 120.415 120.500 -0.001 0.000 2.092 50 R HA -0.084 4.255 4.340 -0.002 0.000 0.231 50 R C 2.332 178.640 176.300 0.014 0.000 1.119 50 R CA 0.513 56.606 56.100 -0.011 0.000 0.970 50 R CB -0.339 29.924 30.300 -0.062 0.000 0.864 50 R HN 0.120 nan 8.270 nan 0.000 0.440 51 L N -0.131 121.122 121.223 0.050 0.000 2.042 51 L HA -0.203 4.136 4.340 -0.002 0.000 0.210 51 L C 1.627 178.520 176.870 0.039 0.000 1.076 51 L CA 1.730 56.585 54.840 0.026 0.000 0.749 51 L CB -0.403 41.701 42.059 0.075 0.000 0.893 51 L HN 0.168 nan 8.230 nan 0.000 0.432 52 Y N -0.575 119.677 120.300 -0.080 0.000 2.263 52 Y HA -0.069 4.479 4.550 -0.004 0.000 0.292 52 Y C 2.492 178.370 175.900 -0.037 0.000 1.130 52 Y CA 0.912 58.979 58.100 -0.055 0.000 1.179 52 Y CB -1.069 37.361 38.460 -0.051 0.000 0.998 52 Y HN 0.293 nan 8.280 nan 0.000 0.532 53 A N -0.703 122.182 122.820 0.109 0.000 1.858 53 A HA -0.180 4.139 4.320 -0.002 0.000 0.216 53 A C 2.480 180.074 177.584 0.017 0.000 1.190 53 A CA 2.029 54.094 52.037 0.048 0.000 0.617 53 A CB -1.117 17.898 19.000 0.024 0.000 0.827 53 A HN 0.363 nan 8.150 nan 0.000 0.443 54 S N -0.066 115.635 115.700 0.002 0.000 2.365 54 S HA -0.139 4.330 4.470 -0.002 0.000 0.225 54 S C 2.293 176.890 174.600 -0.005 0.000 1.039 54 S CA 1.460 59.657 58.200 -0.004 0.000 1.033 54 S CB -0.546 62.638 63.200 -0.027 0.000 0.887 54 S HN 0.823 nan 8.310 nan 0.000 0.447 55 A N 0.917 123.713 122.820 -0.039 0.000 1.972 55 A HA -0.121 4.198 4.320 -0.002 0.000 0.219 55 A C 2.006 179.555 177.584 -0.058 0.000 1.169 55 A CA 1.608 53.603 52.037 -0.070 0.000 0.635 55 A CB -0.485 18.422 19.000 -0.154 0.000 0.810 55 A HN 0.606 nan 8.150 nan 0.000 0.446 56 E N -0.111 120.070 120.200 -0.032 0.000 2.152 56 E HA -0.137 4.212 4.350 -0.002 0.000 0.192 56 E C 1.791 178.395 176.600 0.006 0.000 0.983 56 E CA 0.934 57.327 56.400 -0.011 0.000 0.818 56 E CB -0.066 29.643 29.700 0.014 0.000 0.758 56 E HN 0.596 nan 8.360 nan 0.000 0.467 57 K N 0.366 120.774 120.400 0.013 0.000 2.209 57 K HA -0.102 4.217 4.320 -0.002 0.000 0.204 57 K C 1.772 178.404 176.600 0.053 0.000 1.048 57 K CA 1.325 57.628 56.287 0.026 0.000 0.940 57 K CB -0.081 32.431 32.500 0.021 0.000 0.729 57 K HN 0.388 nan 8.250 nan 0.000 0.451 58 I N -2.776 117.824 120.570 0.049 0.000 3.856 58 I HA 0.234 4.403 4.170 -0.002 0.000 0.330 58 I C -0.852 175.256 176.117 -0.015 0.000 1.546 58 I CA -0.664 60.682 61.300 0.077 0.000 1.132 58 I CB 0.290 38.348 38.000 0.097 0.000 1.157 58 I HN -0.038 nan 8.210 nan 0.000 0.440 59 R N 1.443 121.934 120.500 -0.015 0.000 3.333 59 R HA -0.100 4.239 4.340 -0.002 0.000 0.256 59 R C -0.561 175.620 176.300 -0.198 0.000 1.010 59 R CA 0.599 56.661 56.100 -0.064 0.000 0.680 59 R CB -2.045 28.288 30.300 0.055 0.000 1.102 59 R HN 0.560 nan 8.270 nan 0.000 0.440 60 I N 0.407 120.875 120.570 -0.170 0.000 2.359 60 I HA 0.175 4.344 4.170 -0.002 0.000 0.294 60 I C 0.658 176.685 176.117 -0.150 0.000 0.987 60 I CA -0.433 60.755 61.300 -0.188 0.000 1.225 60 I CB 2.068 39.971 38.000 -0.161 0.000 1.366 60 I HN -0.054 nan 8.210 nan 0.000 0.466 61 T N 7.124 121.593 114.554 -0.142 0.000 2.801 61 T HA 0.470 4.819 4.350 -0.002 0.000 0.306 61 T C 0.137 174.737 174.700 -0.166 0.000 1.020 61 T CA -0.352 61.672 62.100 -0.126 0.000 0.948 61 T CB 0.205 69.025 68.868 -0.079 0.000 0.962 61 T HN 0.260 nan 8.240 nan 0.000 0.465 62 I N 6.413 126.840 120.570 -0.239 0.000 2.533 62 I HA 0.128 4.297 4.170 -0.002 0.000 0.284 62 I C -0.708 175.275 176.117 -0.224 0.000 1.109 62 I CA -1.650 59.476 61.300 -0.290 0.000 1.412 62 I CB 1.050 38.754 38.000 -0.492 0.000 1.396 62 I HN 0.443 nan 8.210 nan 0.000 0.543 63 P HA -0.069 nan 4.420 nan 0.000 0.242 63 P C -0.612 176.619 177.300 -0.114 0.000 1.197 63 P CA 1.033 63.955 63.100 -0.298 0.000 0.765 63 P CB 0.082 31.558 31.700 -0.373 0.000 0.936 64 Y N -0.215 120.182 120.300 0.162 0.000 2.587 64 Y HA 0.380 4.931 4.550 0.001 0.000 0.337 64 Y C 1.347 177.421 175.900 0.290 0.000 1.065 64 Y CA -2.020 56.194 58.100 0.191 0.000 1.126 64 Y CB -0.007 38.561 38.460 0.180 0.000 1.279 64 Y HN -0.287 nan 8.280 nan 0.000 0.489 65 T N -2.023 112.758 114.554 0.377 0.000 2.860 65 T HA 0.223 4.572 4.350 -0.002 0.000 0.299 65 T C 0.758 175.606 174.700 0.246 0.000 1.045 65 T CA -0.718 61.527 62.100 0.243 0.000 1.071 65 T CB 0.791 69.737 68.868 0.131 0.000 0.985 65 T HN 0.664 nan 8.240 nan 0.000 0.537 66 K N 0.842 121.238 120.400 -0.006 0.000 2.283 66 K HA -0.099 4.220 4.320 -0.002 0.000 0.202 66 K C 1.529 178.180 176.600 0.085 0.000 1.048 66 K CA 1.612 57.817 56.287 -0.137 0.000 0.948 66 K CB -0.194 32.062 32.500 -0.406 0.000 0.742 66 K HN 0.663 nan 8.250 nan 0.000 0.458 67 D N 0.908 121.353 120.400 0.074 0.000 2.097 67 D HA -0.164 4.475 4.640 -0.002 0.000 0.197 67 D C 1.794 178.156 176.300 0.103 0.000 0.984 67 D CA 1.120 55.161 54.000 0.068 0.000 0.826 67 D CB 0.038 40.848 40.800 0.015 0.000 0.973 67 D HN -0.007 nan 8.370 nan 0.000 0.460 68 K N 0.053 120.524 120.400 0.119 0.000 2.097 68 K HA -0.120 4.199 4.320 -0.002 0.000 0.206 68 K C 1.692 178.357 176.600 0.107 0.000 1.049 68 K CA 0.923 57.252 56.287 0.070 0.000 0.933 68 K CB -0.552 31.977 32.500 0.048 0.000 0.717 68 K HN 0.071 nan 8.250 nan 0.000 0.442 69 F N 0.807 120.822 119.950 0.109 0.000 2.146 69 F HA -0.108 4.419 4.527 0.000 0.000 0.298 69 F C 2.295 178.122 175.800 0.046 0.000 1.096 69 F CA 2.070 60.133 58.000 0.106 0.000 1.275 69 F CB -0.611 38.504 39.000 0.190 0.000 1.008 69 F HN 0.335 nan 8.300 nan 0.000 0.480 70 H N -1.243 117.955 119.070 0.214 0.000 2.352 70 H HA -0.229 4.325 4.556 -0.002 0.000 0.299 70 H C 2.360 177.731 175.328 0.071 0.000 1.097 70 H CA 1.582 57.692 56.048 0.104 0.000 1.311 70 H CB 0.038 29.824 29.762 0.040 0.000 1.377 70 H HN 0.253 nan 8.280 nan 0.000 0.504 71 Q N 0.823 120.754 119.800 0.219 0.000 2.020 71 Q HA -0.132 4.207 4.340 -0.002 0.000 0.202 71 Q C 2.365 178.431 176.000 0.110 0.000 0.982 71 Q CA 1.897 57.769 55.803 0.114 0.000 0.838 71 Q CB -0.434 28.314 28.738 0.016 0.000 0.899 71 Q HN 0.605 nan 8.270 nan 0.000 0.423 72 L N -0.211 121.021 121.223 0.015 0.000 2.042 72 L HA -0.212 4.127 4.340 -0.002 0.000 0.210 72 L C 2.417 179.276 176.870 -0.019 0.000 1.076 72 L CA 1.122 55.926 54.840 -0.060 0.000 0.749 72 L CB -0.599 41.330 42.059 -0.216 0.000 0.893 72 L HN 0.297 nan 8.230 nan 0.000 0.432 73 L N -1.182 120.046 121.223 0.008 0.000 2.131 73 L HA -0.246 4.093 4.340 -0.002 0.000 0.210 73 L C 2.708 179.617 176.870 0.066 0.000 1.092 73 L CA 1.112 55.952 54.840 -0.001 0.000 0.759 73 L CB -0.880 41.140 42.059 -0.064 0.000 0.903 73 L HN 0.442 nan 8.230 nan 0.000 0.435 74 H N 0.866 119.969 119.070 0.055 0.000 2.357 74 H HA -0.137 4.418 4.556 -0.002 0.000 0.301 74 H C 1.842 177.185 175.328 0.025 0.000 1.082 74 H CA 1.612 57.701 56.048 0.068 0.000 1.342 74 H CB 0.384 30.212 29.762 0.109 0.000 1.389 74 H HN 0.451 nan 8.280 nan 0.000 0.511 75 E N 0.237 120.445 120.200 0.013 0.000 2.208 75 E HA -0.123 4.226 4.350 -0.002 0.000 0.193 75 E C 2.290 178.839 176.600 -0.084 0.000 0.988 75 E CA 0.464 56.829 56.400 -0.057 0.000 0.828 75 E CB 0.081 29.772 29.700 -0.015 0.000 0.763 75 E HN 0.267 nan 8.360 nan 0.000 0.478 76 L N 0.687 121.885 121.223 -0.042 0.000 2.056 76 L HA -0.123 4.215 4.340 -0.002 0.000 0.207 76 L C 2.167 179.024 176.870 -0.021 0.000 1.078 76 L CA 1.204 56.040 54.840 -0.005 0.000 0.749 76 L CB -0.122 41.959 42.059 0.037 0.000 0.901 76 L HN -0.088 nan 8.230 nan 0.000 0.433 77 V N -0.214 119.666 119.914 -0.057 0.000 2.358 77 V HA -0.252 3.867 4.120 -0.002 0.000 0.246 77 V C 2.457 178.493 176.094 -0.097 0.000 1.047 77 V CA 2.012 64.274 62.300 -0.064 0.000 1.035 77 V CB -0.603 31.173 31.823 -0.079 0.000 0.658 77 V HN 0.502 nan 8.190 nan 0.000 0.452 78 E N -0.288 119.811 120.200 -0.169 0.000 2.028 78 E HA -0.159 4.189 4.350 -0.002 0.000 0.190 78 E C 2.298 178.823 176.600 -0.125 0.000 0.984 78 E CA 0.763 57.070 56.400 -0.155 0.000 0.800 78 E CB -0.185 29.397 29.700 -0.197 0.000 0.758 78 E HN 0.347 nan 8.360 nan 0.000 0.448 79 K N 0.890 121.197 120.400 -0.155 0.000 2.218 79 K HA -0.107 4.212 4.320 -0.002 0.000 0.205 79 K C 1.333 177.843 176.600 -0.151 0.000 1.046 79 K CA 0.892 57.029 56.287 -0.250 0.000 0.933 79 K CB -0.218 32.073 32.500 -0.349 0.000 0.728 79 K HN 0.171 nan 8.250 nan 0.000 0.454 80 N N 0.750 119.433 118.700 -0.028 0.000 2.236 80 N HA -0.024 4.715 4.740 -0.002 0.000 0.196 80 N C -0.690 174.837 175.510 0.029 0.000 1.114 80 N CA 0.058 53.143 53.050 0.059 0.000 0.859 80 N CB 0.589 39.134 38.487 0.098 0.000 0.982 80 N HN 0.192 nan 8.380 nan 0.000 0.493 81 E N 0.658 120.852 120.200 -0.010 0.000 2.297 81 E HA -0.216 4.133 4.350 -0.002 0.000 0.228 81 E C -0.564 176.037 176.600 0.002 0.000 1.213 81 E CA 0.045 56.440 56.400 -0.009 0.000 0.712 81 E CB -1.519 28.182 29.700 0.002 0.000 1.202 81 E HN 0.218 nan 8.360 nan 0.000 0.376 82 L N 0.695 121.917 121.223 -0.002 0.000 2.360 82 L HA 0.180 4.519 4.340 -0.002 0.000 0.276 82 L C 0.978 177.851 176.870 0.006 0.000 1.121 82 L CA 0.565 55.406 54.840 0.001 0.000 0.845 82 L CB 0.771 42.829 42.059 -0.001 0.000 1.143 82 L HN 0.221 nan 8.230 nan 0.000 0.452 83 N N 2.041 120.748 118.700 0.012 0.000 2.433 83 N HA 0.106 4.845 4.740 -0.002 0.000 0.213 83 N C -0.542 174.990 175.510 0.036 0.000 1.032 83 N CA 0.410 53.477 53.050 0.028 0.000 1.047 83 N CB 0.570 39.075 38.487 0.030 0.000 1.293 83 N HN 0.646 nan 8.380 nan 0.000 0.524 84 T N 0.383 114.954 114.554 0.028 0.000 2.833 84 T HA 0.632 4.981 4.350 -0.002 0.000 0.297 84 T C -0.196 174.493 174.700 -0.019 0.000 1.015 84 T CA -0.668 61.447 62.100 0.025 0.000 0.963 84 T CB 1.543 70.457 68.868 0.078 0.000 0.955 84 T HN 0.523 nan 8.240 nan 0.000 0.449 85 G N 1.992 110.753 108.800 -0.065 0.000 2.818 85 G HA2 0.526 4.485 3.960 -0.002 0.000 0.109 85 G HA3 0.526 4.485 3.960 -0.002 0.000 0.109 85 G C -1.321 173.539 174.900 -0.066 0.000 1.206 85 G CA -0.636 44.405 45.100 -0.099 0.000 1.243 85 G HN 0.920 nan 8.290 nan 0.000 0.609 86 H N -1.158 117.898 119.070 -0.023 0.000 3.003 86 H HA 0.624 5.180 4.556 -0.001 0.000 0.327 86 H C -1.778 173.560 175.328 0.016 0.000 1.353 86 H CA -0.874 55.161 56.048 -0.022 0.000 1.142 86 H CB 1.289 31.039 29.762 -0.020 0.000 1.864 86 H HN 0.516 nan 8.280 nan 0.000 0.529 87 I N 1.604 122.317 120.570 0.238 0.000 2.441 87 I HA 0.255 4.424 4.170 -0.002 0.000 0.295 87 I C -1.238 175.037 176.117 0.263 0.000 0.994 87 I CA -1.001 60.431 61.300 0.221 0.000 1.144 87 I CB 1.853 39.994 38.000 0.235 0.000 1.314 87 I HN 0.470 nan 8.210 nan 0.000 0.445 88 Y N 7.867 128.172 120.300 0.008 0.000 2.328 88 Y HA 0.663 5.213 4.550 -0.001 0.000 0.336 88 Y C -1.361 174.573 175.900 0.056 0.000 0.960 88 Y CA -1.146 56.878 58.100 -0.127 0.000 1.134 88 Y CB 1.139 39.321 38.460 -0.463 0.000 1.166 88 Y HN 0.429 nan 8.280 nan 0.000 0.464 89 F N 3.772 123.336 119.950 -0.643 0.000 2.578 89 F HA 0.711 5.237 4.527 -0.003 0.000 0.311 89 F C -1.537 174.033 175.800 -0.382 0.000 1.094 89 F CA -1.034 56.778 58.000 -0.313 0.000 0.923 89 F CB 1.571 40.617 39.000 0.076 0.000 1.230 89 F HN 0.544 nan 8.300 nan 0.000 0.450 90 Q N 1.308 121.120 119.800 0.020 0.000 2.456 90 Q HA 0.859 5.198 4.340 -0.002 0.000 0.284 90 Q C -2.327 173.799 176.000 0.211 0.000 1.061 90 Q CA -1.249 54.597 55.803 0.071 0.000 0.799 90 Q CB 2.929 31.741 28.738 0.122 0.000 1.445 90 Q HN 0.656 nan 8.270 nan 0.000 0.411 91 V N 1.419 121.431 119.914 0.163 0.000 2.588 91 V HA 0.663 4.782 4.120 -0.002 0.000 0.304 91 V C -0.282 175.869 176.094 0.095 0.000 1.042 91 V CA -0.277 62.106 62.300 0.138 0.000 0.877 91 V CB 1.642 33.516 31.823 0.086 0.000 0.996 91 V HN 1.004 nan 8.190 nan 0.000 0.425 92 T N 0.904 115.513 114.554 0.091 0.000 2.932 92 T HA 0.465 4.814 4.350 -0.002 0.000 0.289 92 T C 0.816 175.533 174.700 0.028 0.000 1.039 92 T CA -0.697 61.446 62.100 0.073 0.000 1.024 92 T CB 2.024 70.955 68.868 0.106 0.000 1.090 92 T HN 0.532 nan 8.240 nan 0.000 0.496 93 R N 0.625 121.124 120.500 -0.001 0.000 2.159 93 R HA 0.226 4.565 4.340 -0.002 0.000 0.237 93 R C 1.093 177.383 176.300 -0.017 0.000 1.131 93 R CA 1.545 57.611 56.100 -0.057 0.000 0.982 93 R CB -0.772 29.458 30.300 -0.115 0.000 0.868 93 R HN 1.142 nan 8.270 nan 0.000 0.453 94 G N -1.989 106.833 108.800 0.037 0.000 0.000 94 G HA2 -0.141 3.818 3.960 -0.002 0.000 0.000 94 G HA3 -0.141 3.818 3.960 -0.002 0.000 0.000 94 G C -1.156 173.794 174.900 0.083 0.000 0.000 94 G CA -0.570 44.563 45.100 0.055 0.000 0.000 94 G HN 0.055 nan 8.290 nan 0.000 0.000 95 T N 0.743 115.347 114.554 0.084 0.000 2.744 95 T HA 0.695 5.043 4.350 -0.002 0.000 0.291 95 T C 0.046 174.796 174.700 0.083 0.000 0.957 95 T CA 0.550 62.706 62.100 0.094 0.000 1.002 95 T CB 1.207 70.132 68.868 0.095 0.000 0.919 95 T HN 1.240 nan 8.240 nan 0.000 0.468 96 S N 3.303 119.061 115.700 0.096 0.000 2.550 96 S HA 0.551 5.020 4.470 -0.002 0.000 0.270 96 S C -2.941 171.720 174.600 0.101 0.000 1.145 96 S CA -1.426 56.827 58.200 0.088 0.000 0.852 96 S CB 1.269 64.520 63.200 0.085 0.000 1.119 96 S HN 0.280 nan 8.310 nan 0.000 0.465 97 P HA 0.105 nan 4.420 nan 0.000 0.261 97 P C -0.595 176.773 177.300 0.113 0.000 1.183 97 P CA 0.057 63.208 63.100 0.084 0.000 0.761 97 P CB 0.181 31.922 31.700 0.067 0.000 0.785 98 R N 2.815 123.388 120.500 0.121 0.000 2.481 98 R HA 0.256 4.595 4.340 -0.002 0.000 0.291 98 R C -0.517 175.901 176.300 0.196 0.000 0.934 98 R CA 0.756 56.963 56.100 0.178 0.000 1.116 98 R CB -0.354 30.005 30.300 0.099 0.000 0.895 98 R HN 0.595 nan 8.270 nan 0.000 0.410 99 A N 3.473 126.454 122.820 0.267 0.000 2.586 99 A HA 0.205 4.524 4.320 -0.002 0.000 0.296 99 A C -0.870 176.741 177.584 0.044 0.000 1.040 99 A CA -0.800 51.355 52.037 0.197 0.000 0.701 99 A CB 0.737 19.810 19.000 0.120 0.000 1.277 99 A HN 0.898 nan 8.150 nan 0.000 0.413 100 H N 0.905 119.947 119.070 -0.046 0.000 2.357 100 H HA -0.042 4.511 4.556 -0.004 0.000 0.301 100 H C 1.625 176.794 175.328 -0.265 0.000 1.082 100 H CA 2.159 58.048 56.048 -0.264 0.000 1.342 100 H CB 0.236 29.938 29.762 -0.100 0.000 1.389 100 H HN 0.730 nan 8.280 nan 0.000 0.511 101 Q N 1.085 120.867 119.800 -0.029 0.000 2.382 101 Q HA -0.010 4.329 4.340 -0.002 0.000 0.229 101 Q C -0.509 175.520 176.000 0.047 0.000 1.006 101 Q CA -0.467 55.275 55.803 -0.102 0.000 0.916 101 Q CB 0.396 29.057 28.738 -0.128 0.000 1.235 101 Q HN 0.105 nan 8.270 nan 0.000 0.512 102 F N 1.534 121.445 119.950 -0.065 0.000 2.602 102 F HA 0.196 4.713 4.527 -0.016 0.000 0.367 102 F C -1.521 174.263 175.800 -0.027 0.000 1.126 102 F CA -1.630 56.340 58.000 -0.051 0.000 1.321 102 F CB -1.094 37.887 39.000 -0.031 0.000 1.094 102 F HN 0.463 nan 8.300 nan 0.000 0.594 103 P HA 0.127 nan 4.420 nan 0.000 0.302 103 P C -0.648 176.706 177.300 0.091 0.000 1.301 103 P CA -0.524 62.637 63.100 0.101 0.000 0.745 103 P CB 0.436 32.178 31.700 0.070 0.000 1.331 104 E N -0.267 119.969 120.200 0.061 0.000 2.383 104 E HA 0.040 4.389 4.350 -0.002 0.000 0.264 104 E C 0.324 176.947 176.600 0.039 0.000 1.050 104 E CA 0.143 56.572 56.400 0.049 0.000 0.896 104 E CB -0.315 29.407 29.700 0.037 0.000 0.982 104 E HN 0.244 nan 8.360 nan 0.000 0.424 105 N N 2.089 120.811 118.700 0.036 0.000 3.027 105 N HA -0.007 4.732 4.740 -0.002 0.000 0.309 105 N C -0.616 174.902 175.510 0.012 0.000 1.222 105 N CA 0.213 53.276 53.050 0.021 0.000 1.187 105 N CB 0.024 38.526 38.487 0.025 0.000 1.458 105 N HN 0.314 nan 8.380 nan 0.000 0.535 106 T N -0.893 113.667 114.554 0.010 0.000 3.333 106 T HA 0.038 4.387 4.350 -0.002 0.000 0.289 106 T C -0.088 174.615 174.700 0.005 0.000 0.866 106 T CA -0.283 61.822 62.100 0.008 0.000 0.872 106 T CB 0.629 69.505 68.868 0.013 0.000 1.227 106 T HN -0.008 nan 8.240 nan 0.000 0.676 107 V N 3.325 123.242 119.914 0.005 0.000 2.408 107 V HA 0.353 4.472 4.120 -0.002 0.000 0.267 107 V C -0.022 176.065 176.094 -0.012 0.000 1.047 107 V CA -0.488 61.816 62.300 0.005 0.000 0.937 107 V CB 0.652 32.484 31.823 0.015 0.000 0.999 107 V HN 0.174 nan 8.190 nan 0.000 0.472 108 K N 6.994 127.387 120.400 -0.013 0.000 2.276 108 K HA 0.377 4.695 4.320 -0.002 0.000 0.283 108 K C -2.461 174.124 176.600 -0.025 0.000 1.044 108 K CA -1.412 54.856 56.287 -0.032 0.000 0.944 108 K CB 0.509 32.989 32.500 -0.033 0.000 1.012 108 K HN 0.375 nan 8.250 nan 0.000 0.472 109 P HA -0.009 nan 4.420 nan 0.000 0.269 109 P C -0.887 176.421 177.300 0.014 0.000 1.209 109 P CA -0.310 62.773 63.100 -0.028 0.000 0.776 109 P CB 0.612 32.270 31.700 -0.071 0.000 0.876 110 V N 4.767 124.725 119.914 0.074 0.000 2.370 110 V HA 0.309 4.428 4.120 -0.002 0.000 0.279 110 V C 0.419 176.626 176.094 0.188 0.000 1.029 110 V CA -0.238 62.153 62.300 0.151 0.000 0.870 110 V CB 0.709 32.654 31.823 0.204 0.000 0.984 110 V HN 0.369 nan 8.190 nan 0.000 0.451 111 I N 5.957 126.665 120.570 0.231 0.000 2.412 111 I HA 0.524 4.693 4.170 -0.002 0.000 0.296 111 I C -0.700 175.625 176.117 0.348 0.000 0.987 111 I CA -0.446 61.014 61.300 0.267 0.000 1.180 111 I CB 1.740 39.875 38.000 0.225 0.000 1.340 111 I HN 0.309 nan 8.210 nan 0.000 0.455 112 I N 4.242 125.011 120.570 0.331 0.000 2.569 112 I HA 0.600 4.769 4.170 -0.002 0.000 0.290 112 I C -0.021 176.324 176.117 0.380 0.000 1.088 112 I CA -0.286 61.218 61.300 0.340 0.000 1.047 112 I CB 1.803 39.979 38.000 0.294 0.000 1.237 112 I HN 0.682 nan 8.210 nan 0.000 0.421 113 G N 5.946 114.974 108.800 0.380 0.000 2.719 113 G HA2 0.725 4.684 3.960 -0.002 0.000 0.298 113 G HA3 0.725 4.684 3.960 -0.002 0.000 0.298 113 G C -1.894 173.268 174.900 0.437 0.000 1.411 113 G CA -0.403 44.927 45.100 0.384 0.000 0.991 113 G HN 0.547 nan 8.290 nan 0.000 0.509 114 Y N -1.122 119.347 120.300 0.281 0.000 2.670 114 Y HA 0.853 5.402 4.550 -0.002 0.000 0.334 114 Y C -0.121 175.898 175.900 0.199 0.000 1.185 114 Y CA -0.966 57.255 58.100 0.202 0.000 1.053 114 Y CB 1.190 39.742 38.460 0.154 0.000 1.298 114 Y HN 0.816 nan 8.280 nan 0.000 0.459 115 T N -0.733 113.995 114.554 0.290 0.000 2.926 115 T HA 0.719 5.068 4.350 -0.002 0.000 0.289 115 T C -1.350 173.407 174.700 0.094 0.000 1.054 115 T CA -0.987 61.180 62.100 0.111 0.000 1.015 115 T CB 2.310 71.223 68.868 0.075 0.000 1.167 115 T HN 0.910 nan 8.240 nan 0.000 0.526 116 K N 0.697 121.027 120.400 -0.117 0.000 2.571 116 K HA 0.176 4.495 4.320 -0.002 0.000 0.252 116 K C -1.234 175.236 176.600 -0.217 0.000 0.956 116 K CA -0.457 55.741 56.287 -0.148 0.000 0.822 116 K CB 1.965 34.359 32.500 -0.178 0.000 1.286 116 K HN 0.693 nan 8.250 nan 0.000 0.439 117 E N 2.807 122.952 120.200 -0.092 0.000 2.299 117 E HA 0.050 4.399 4.350 -0.002 0.000 0.272 117 E C -0.796 175.771 176.600 -0.055 0.000 1.043 117 E CA 0.251 56.613 56.400 -0.063 0.000 0.895 117 E CB 0.711 30.400 29.700 -0.018 0.000 1.011 117 E HN 0.487 nan 8.360 nan 0.000 0.432 118 N N 4.340 123.014 118.700 -0.042 0.000 2.572 118 N HA 0.168 4.907 4.740 -0.002 0.000 0.287 118 N C -2.743 172.793 175.510 0.044 0.000 1.136 118 N CA -1.266 51.794 53.050 0.017 0.000 0.900 118 N CB 2.014 40.535 38.487 0.057 0.000 1.484 118 N HN 0.126 nan 8.380 nan 0.000 0.526 119 P HA 0.092 nan 4.420 nan 0.000 0.271 119 P C -0.584 176.768 177.300 0.085 0.000 1.233 119 P CA -0.091 63.048 63.100 0.065 0.000 0.789 119 P CB 1.229 32.962 31.700 0.054 0.000 0.951 120 R N 1.326 121.888 120.500 0.103 0.000 2.643 120 R HA 0.170 4.509 4.340 -0.002 0.000 0.270 120 R C -1.456 174.893 176.300 0.082 0.000 1.061 120 R CA -1.264 54.908 56.100 0.120 0.000 1.107 120 R CB -0.409 29.982 30.300 0.152 0.000 0.999 120 R HN 0.435 nan 8.270 nan 0.000 0.460 121 P HA 0.018 nan 4.420 nan 0.000 0.226 121 P C 0.525 177.831 177.300 0.010 0.000 1.783 121 P CA 0.195 63.317 63.100 0.038 0.000 0.980 121 P CB -0.006 31.712 31.700 0.029 0.000 1.967 122 L N 0.112 121.347 121.223 0.019 0.000 2.013 122 L HA -0.224 4.115 4.340 -0.002 0.000 0.212 122 L C 2.623 179.485 176.870 -0.013 0.000 1.073 122 L CA 1.941 56.785 54.840 0.005 0.000 0.753 122 L CB -0.908 41.158 42.059 0.011 0.000 0.890 122 L HN 0.235 nan 8.230 nan 0.000 0.432 123 E N 0.684 120.877 120.200 -0.012 0.000 2.077 123 E HA -0.233 4.116 4.350 -0.002 0.000 0.193 123 E C 1.875 178.447 176.600 -0.047 0.000 0.989 123 E CA 1.677 58.063 56.400 -0.022 0.000 0.800 123 E CB -0.010 29.683 29.700 -0.012 0.000 0.746 123 E HN 0.547 nan 8.360 nan 0.000 0.452 124 N N 0.029 118.685 118.700 -0.075 0.000 2.120 124 N HA -0.132 4.607 4.740 -0.002 0.000 0.188 124 N C 1.957 177.400 175.510 -0.112 0.000 1.024 124 N CA 0.953 53.920 53.050 -0.138 0.000 0.852 124 N CB -0.057 38.279 38.487 -0.251 0.000 1.003 124 N HN 0.168 nan 8.380 nan 0.000 0.424 125 L N 0.780 121.955 121.223 -0.080 0.000 2.141 125 L HA -0.124 4.215 4.340 -0.002 0.000 0.209 125 L C 2.467 179.301 176.870 -0.060 0.000 1.094 125 L CA 1.061 55.859 54.840 -0.070 0.000 0.763 125 L CB -0.287 41.743 42.059 -0.048 0.000 0.908 125 L HN 0.305 nan 8.230 nan 0.000 0.437 126 E N 0.499 120.670 120.200 -0.048 0.000 2.075 126 E HA -0.133 4.216 4.350 -0.002 0.000 0.190 126 E C 1.962 178.540 176.600 -0.036 0.000 0.969 126 E CA 0.673 57.050 56.400 -0.039 0.000 0.815 126 E CB 0.312 29.995 29.700 -0.029 0.000 0.776 126 E HN 0.346 nan 8.360 nan 0.000 0.457 127 K N -0.459 119.917 120.400 -0.038 0.000 2.334 127 K HA 0.173 4.492 4.320 -0.002 0.000 0.195 127 K C 0.394 176.975 176.600 -0.033 0.000 1.045 127 K CA 0.431 56.700 56.287 -0.031 0.000 1.004 127 K CB 1.104 33.589 32.500 -0.026 0.000 0.837 127 K HN 0.256 nan 8.250 nan 0.000 0.510 128 G N 0.984 109.753 108.800 -0.051 0.000 2.756 128 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.678 128 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.678 128 G C -0.546 174.315 174.900 -0.065 0.000 1.349 128 G CA -0.504 44.567 45.100 -0.047 0.000 0.847 128 G HN 0.221 nan 8.290 nan 0.000 0.548 129 V N -3.444 116.439 119.914 -0.052 0.000 3.167 129 V HA 0.958 5.077 4.120 -0.002 0.000 0.310 129 V C -0.099 176.014 176.094 0.031 0.000 1.207 129 V CA -1.282 60.999 62.300 -0.031 0.000 1.059 129 V CB 1.942 33.705 31.823 -0.100 0.000 1.079 129 V HN 1.007 nan 8.190 nan 0.000 0.446 130 K N 0.959 121.398 120.400 0.065 0.000 2.159 130 K HA 0.884 5.203 4.320 -0.002 0.000 0.266 130 K C -0.331 176.312 176.600 0.072 0.000 0.975 130 K CA -0.057 56.261 56.287 0.051 0.000 0.865 130 K CB 1.912 34.437 32.500 0.042 0.000 1.087 130 K HN 1.147 nan 8.250 nan 0.000 0.446 131 A N 1.206 124.033 122.820 0.011 0.000 2.486 131 A HA 0.789 5.108 4.320 -0.002 0.000 0.289 131 A C -1.030 176.500 177.584 -0.090 0.000 1.176 131 A CA -0.657 51.371 52.037 -0.015 0.000 0.757 131 A CB 2.093 21.075 19.000 -0.031 0.000 1.337 131 A HN 0.532 nan 8.150 nan 0.000 0.423 132 T N -0.287 114.208 114.554 -0.098 0.000 2.952 132 T HA 0.573 4.922 4.350 -0.002 0.000 0.305 132 T C -1.453 173.218 174.700 -0.049 0.000 1.064 132 T CA -0.351 61.694 62.100 -0.092 0.000 1.008 132 T CB 0.075 68.945 68.868 0.004 0.000 1.078 132 T HN 0.368 nan 8.240 nan 0.000 0.459 133 F N 3.412 123.400 119.950 0.063 0.000 2.529 133 F HA 0.524 5.050 4.527 -0.002 0.000 0.365 133 F C 0.537 176.444 175.800 0.178 0.000 1.102 133 F CA -0.074 57.991 58.000 0.109 0.000 1.271 133 F CB 0.820 39.818 39.000 -0.003 0.000 1.120 133 F HN 0.243 nan 8.300 nan 0.000 0.579 134 V N 2.255 122.436 119.914 0.445 0.000 2.808 134 V HA 0.235 4.354 4.120 -0.002 0.000 0.308 134 V C -0.519 175.508 176.094 -0.111 0.000 1.099 134 V CA -1.175 61.236 62.300 0.185 0.000 0.920 134 V CB 2.008 33.884 31.823 0.088 0.000 1.014 134 V HN 0.596 nan 8.190 nan 0.000 0.425 135 E N 2.654 122.692 120.200 -0.270 0.000 2.384 135 E HA 0.066 4.415 4.350 -0.002 0.000 0.266 135 E C -0.436 175.987 176.600 -0.295 0.000 1.012 135 E CA 0.172 56.249 56.400 -0.538 0.000 0.901 135 E CB 0.638 30.184 29.700 -0.255 0.000 0.967 135 E HN 0.618 nan 8.360 nan 0.000 0.435 136 D N 4.296 124.516 120.400 -0.301 0.000 2.365 136 D HA 0.085 4.724 4.640 -0.002 0.000 0.237 136 D C 0.341 176.590 176.300 -0.086 0.000 1.190 136 D CA -0.209 53.708 54.000 -0.139 0.000 0.867 136 D CB 0.187 40.918 40.800 -0.116 0.000 1.050 136 D HN 0.571 nan 8.370 nan 0.000 0.491 137 I N 0.492 121.036 120.570 -0.044 0.000 3.927 137 I HA 0.330 4.499 4.170 -0.002 0.000 0.332 137 I C 0.491 176.627 176.117 0.032 0.000 1.485 137 I CA -0.735 60.557 61.300 -0.012 0.000 1.131 137 I CB 0.193 38.184 38.000 -0.016 0.000 1.092 137 I HN -0.122 nan 8.210 nan 0.000 0.410 138 R N 2.115 122.647 120.500 0.054 0.000 2.707 138 R HA 0.150 4.489 4.340 -0.002 0.000 0.270 138 R C 0.123 176.564 176.300 0.235 0.000 1.083 138 R CA -0.539 55.643 56.100 0.136 0.000 1.182 138 R CB 0.361 30.755 30.300 0.156 0.000 1.084 138 R HN 0.455 nan 8.270 nan 0.000 0.528 139 W N 1.948 123.244 121.300 -0.007 0.000 1.722 139 W HA -0.016 4.651 4.660 0.012 0.000 0.351 139 W C 0.025 176.539 176.519 -0.008 0.000 1.496 139 W CA -0.417 56.927 57.345 -0.002 0.000 1.625 139 W CB -0.430 29.038 29.460 0.012 0.000 1.398 139 W HN 0.440 nan 8.180 nan 0.000 0.727 140 L N 1.470 122.612 121.223 -0.135 0.000 2.628 140 L HA 0.186 4.525 4.340 -0.002 0.000 0.229 140 L C 1.288 177.818 176.870 -0.568 0.000 1.137 140 L CA 0.101 54.765 54.840 -0.293 0.000 0.909 140 L CB -0.466 41.494 42.059 -0.165 0.000 1.137 140 L HN 0.189 nan 8.230 nan 0.000 0.470 141 R N -0.515 119.242 120.500 -1.239 0.000 3.335 141 R HA 0.204 4.543 4.340 -0.002 0.000 0.337 141 R C 0.678 176.620 176.300 -0.598 0.000 1.283 141 R CA -0.161 55.301 56.100 -1.063 0.000 1.246 141 R CB -0.300 29.117 30.300 -1.472 0.000 1.464 141 R HN 0.158 nan 8.270 nan 0.000 0.607 142 C N 0.732 119.860 119.300 -0.287 0.000 2.466 142 C HA -0.055 4.404 4.460 -0.002 0.000 0.283 142 C C 1.830 176.810 174.990 -0.016 0.000 1.472 142 C CA 0.460 59.464 59.018 -0.022 0.000 1.765 142 C CB -0.595 27.132 27.740 -0.022 0.000 1.724 142 C HN 0.580 nan 8.230 nan 0.000 0.560 143 D N 0.641 120.998 120.400 -0.072 0.000 2.347 143 D HA -0.011 4.628 4.640 -0.002 0.000 0.215 143 D C 0.529 176.820 176.300 -0.015 0.000 0.976 143 D CA 0.551 54.523 54.000 -0.046 0.000 0.884 143 D CB -0.003 40.760 40.800 -0.063 0.000 0.915 143 D HN 0.425 nan 8.370 nan 0.000 0.526 144 I N 0.931 121.515 120.570 0.024 0.000 2.331 144 I HA 0.133 4.302 4.170 -0.002 0.000 0.292 144 I C 0.582 176.767 176.117 0.114 0.000 0.998 144 I CA -0.724 60.623 61.300 0.078 0.000 1.267 144 I CB 1.640 39.734 38.000 0.158 0.000 1.386 144 I HN -0.308 nan 8.210 nan 0.000 0.476 145 K N 5.975 126.390 120.400 0.025 0.000 2.222 145 K HA 0.194 4.513 4.320 -0.002 0.000 0.243 145 K C 0.058 176.696 176.600 0.064 0.000 1.160 145 K CA -0.220 56.040 56.287 -0.045 0.000 1.090 145 K CB 0.296 32.608 32.500 -0.314 0.000 1.694 145 K HN 0.790 nan 8.250 nan 0.000 0.361 146 S N 1.431 117.271 115.700 0.232 0.000 2.730 146 S HA 0.286 4.755 4.470 -0.002 0.000 0.284 146 S C 1.072 175.851 174.600 0.298 0.000 1.153 146 S CA -0.903 57.449 58.200 0.254 0.000 0.995 146 S CB 0.848 64.179 63.200 0.218 0.000 1.058 146 S HN 0.477 nan 8.310 nan 0.000 0.552 147 L N 0.306 121.634 121.223 0.174 0.000 2.552 147 L HA 0.141 4.480 4.340 -0.002 0.000 0.227 147 L C 0.802 177.660 176.870 -0.021 0.000 1.146 147 L CA 0.269 55.148 54.840 0.065 0.000 0.858 147 L CB -0.730 41.365 42.059 0.059 0.000 0.969 147 L HN 0.658 nan 8.230 nan 0.000 0.451 148 N N 1.435 120.091 118.700 -0.074 0.000 2.549 148 N HA 0.112 4.851 4.740 -0.002 0.000 0.267 148 N C 0.292 175.719 175.510 -0.138 0.000 1.182 148 N CA -0.030 52.904 53.050 -0.194 0.000 1.019 148 N CB 0.489 38.692 38.487 -0.474 0.000 1.380 148 N HN 0.315 nan 8.380 nan 0.000 0.505 149 L N 2.195 123.365 121.223 -0.088 0.000 3.069 149 L HA 0.099 4.438 4.340 -0.002 0.000 0.271 149 L C 1.549 178.385 176.870 -0.056 0.000 1.201 149 L CA -0.135 54.674 54.840 -0.050 0.000 1.015 149 L CB 0.267 42.301 42.059 -0.042 0.000 1.371 149 L HN 0.398 nan 8.230 nan 0.000 0.574 150 L N 1.052 122.231 121.223 -0.074 0.000 2.079 150 L HA -0.067 4.272 4.340 -0.002 0.000 0.210 150 L C 2.278 179.122 176.870 -0.043 0.000 1.081 150 L CA 2.220 57.024 54.840 -0.061 0.000 0.752 150 L CB -0.816 41.202 42.059 -0.068 0.000 0.896 150 L HN 0.241 nan 8.230 nan 0.000 0.433 151 G N -1.503 107.274 108.800 -0.038 0.000 2.422 151 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.218 151 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.218 151 G C 1.538 176.433 174.900 -0.009 0.000 1.146 151 G CA 0.713 45.803 45.100 -0.017 0.000 0.769 151 G HN 0.597 nan 8.290 nan 0.000 0.547 152 A N -0.104 122.712 122.820 -0.006 0.000 2.021 152 A HA 0.291 4.610 4.320 -0.002 0.000 0.216 152 A C 2.512 180.084 177.584 -0.019 0.000 1.163 152 A CA 1.232 53.268 52.037 -0.003 0.000 0.676 152 A CB -0.247 18.762 19.000 0.014 0.000 0.818 152 A HN 0.200 nan 8.150 nan 0.000 0.453 153 V N 0.389 120.285 119.914 -0.030 0.000 2.343 153 V HA -0.249 3.870 4.120 -0.002 0.000 0.247 153 V C 2.543 178.621 176.094 -0.028 0.000 1.051 153 V CA 1.943 64.219 62.300 -0.039 0.000 1.036 153 V CB -0.738 31.056 31.823 -0.047 0.000 0.654 153 V HN 0.574 nan 8.190 nan 0.000 0.451 154 L N -0.016 121.195 121.223 -0.021 0.000 2.056 154 L HA -0.118 4.221 4.340 -0.002 0.000 0.207 154 L C 2.755 179.624 176.870 -0.003 0.000 1.078 154 L CA 1.565 56.398 54.840 -0.011 0.000 0.749 154 L CB -0.883 41.169 42.059 -0.012 0.000 0.901 154 L HN 0.350 nan 8.230 nan 0.000 0.433 155 A N 0.501 123.318 122.820 -0.004 0.000 1.877 155 A HA -0.257 4.062 4.320 -0.002 0.000 0.216 155 A C 2.324 179.910 177.584 0.004 0.000 1.186 155 A CA 2.081 54.120 52.037 0.004 0.000 0.620 155 A CB -0.427 18.575 19.000 0.003 0.000 0.822 155 A HN 0.274 nan 8.150 nan 0.000 0.443 156 K N -0.244 120.149 120.400 -0.012 0.000 2.057 156 K HA -0.215 4.104 4.320 -0.002 0.000 0.207 156 K C 2.174 178.779 176.600 0.008 0.000 1.049 156 K CA 1.976 58.248 56.287 -0.026 0.000 0.931 156 K CB -0.296 32.168 32.500 -0.061 0.000 0.714 156 K HN 0.415 nan 8.250 nan 0.000 0.440 157 Q N 0.960 120.769 119.800 0.014 0.000 2.170 157 Q HA -0.167 4.172 4.340 -0.002 0.000 0.203 157 Q C 1.883 177.931 176.000 0.080 0.000 0.976 157 Q CA 2.046 57.885 55.803 0.060 0.000 0.858 157 Q CB -0.152 28.605 28.738 0.032 0.000 0.907 157 Q HN 0.574 nan 8.270 nan 0.000 0.433 158 E N -0.910 119.317 120.200 0.044 0.000 2.047 158 E HA -0.171 4.178 4.350 -0.002 0.000 0.191 158 E C 1.796 178.419 176.600 0.039 0.000 0.987 158 E CA 0.986 57.407 56.400 0.036 0.000 0.799 158 E CB -0.278 29.440 29.700 0.030 0.000 0.752 158 E HN 0.458 nan 8.360 nan 0.000 0.449 159 A N 1.259 124.104 122.820 0.042 0.000 1.883 159 A HA -0.267 4.052 4.320 -0.002 0.000 0.217 159 A C 2.188 179.808 177.584 0.060 0.000 1.186 159 A CA 1.885 53.944 52.037 0.038 0.000 0.624 159 A CB -1.118 17.892 19.000 0.017 0.000 0.822 159 A HN 0.576 nan 8.150 nan 0.000 0.444 160 H N -0.337 118.719 119.070 -0.023 0.000 2.321 160 H HA -0.118 4.437 4.556 -0.002 0.000 0.300 160 H C 1.941 177.268 175.328 -0.002 0.000 1.087 160 H CA 1.851 57.889 56.048 -0.016 0.000 1.319 160 H CB 0.011 29.757 29.762 -0.026 0.000 1.379 160 H HN 0.644 nan 8.280 nan 0.000 0.501 161 E N 0.439 120.574 120.200 -0.108 0.000 2.153 161 E HA -0.119 4.230 4.350 -0.002 0.000 0.194 161 E C 1.899 178.434 176.600 -0.108 0.000 0.988 161 E CA 0.770 57.081 56.400 -0.148 0.000 0.811 161 E CB 0.130 29.804 29.700 -0.042 0.000 0.746 161 E HN 0.468 nan 8.360 nan 0.000 0.466 162 K N -0.390 119.977 120.400 -0.055 0.000 2.487 162 K HA 0.059 4.378 4.320 -0.002 0.000 0.192 162 K C 0.745 177.324 176.600 -0.035 0.000 1.027 162 K CA 0.443 56.712 56.287 -0.030 0.000 1.054 162 K CB 0.555 33.055 32.500 -0.001 0.000 0.824 162 K HN 0.205 nan 8.250 nan 0.000 0.510 163 G N 1.380 110.139 108.800 -0.068 0.000 2.182 163 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.248 163 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.248 163 G C 0.038 174.949 174.900 0.018 0.000 1.042 163 G CA -0.162 44.912 45.100 -0.043 0.000 0.775 163 G HN 0.318 nan 8.290 nan 0.000 0.501 164 C N -1.672 117.651 119.300 0.038 0.000 2.486 164 C HA 0.674 5.133 4.460 -0.002 0.000 0.348 164 C C 1.524 176.590 174.990 0.126 0.000 1.203 164 C CA -0.169 58.894 59.018 0.076 0.000 1.911 164 C CB 1.360 29.128 27.740 0.046 0.000 2.340 164 C HN 0.442 nan 8.230 nan 0.000 0.511 165 Y N 1.055 121.379 120.300 0.040 0.000 2.201 165 Y HA 0.160 4.709 4.550 -0.002 0.000 0.292 165 Y C 0.997 176.927 175.900 0.049 0.000 1.119 165 Y CA 1.808 59.939 58.100 0.051 0.000 1.127 165 Y CB 0.124 38.609 38.460 0.042 0.000 1.019 165 Y HN 0.777 nan 8.280 nan 0.000 0.514 166 E N 0.067 120.259 120.200 -0.014 0.000 2.393 166 E HA 0.633 4.982 4.350 -0.002 0.000 0.273 166 E C -1.705 174.893 176.600 -0.003 0.000 0.918 166 E CA -0.864 55.489 56.400 -0.079 0.000 0.773 166 E CB 1.843 31.551 29.700 0.014 0.000 1.275 166 E HN 0.204 nan 8.360 nan 0.000 0.451 167 A N 3.541 126.357 122.820 -0.007 0.000 2.271 167 A HA 0.601 4.920 4.320 -0.002 0.000 0.317 167 A C -0.611 177.001 177.584 0.047 0.000 1.245 167 A CA -0.620 51.430 52.037 0.022 0.000 0.857 167 A CB 0.114 19.128 19.000 0.024 0.000 1.175 167 A HN 0.580 nan 8.150 nan 0.000 0.512 168 I N 4.419 125.030 120.570 0.069 0.000 2.291 168 I HA 0.158 4.327 4.170 -0.002 0.000 0.290 168 I C -0.213 176.056 176.117 0.253 0.000 1.050 168 I CA -0.092 61.285 61.300 0.128 0.000 1.245 168 I CB 0.573 38.626 38.000 0.088 0.000 1.405 168 I HN 0.542 nan 8.210 nan 0.000 0.478 169 L N 6.839 128.150 121.223 0.147 0.000 2.464 169 L HA 0.361 4.700 4.340 -0.002 0.000 0.264 169 L C 0.186 177.143 176.870 0.145 0.000 1.199 169 L CA -0.313 54.587 54.840 0.099 0.000 0.818 169 L CB 0.235 42.293 42.059 -0.002 0.000 1.102 169 L HN 0.617 nan 8.230 nan 0.000 0.473 170 H N 0.406 119.470 119.070 -0.010 0.000 3.086 170 H HA 0.390 4.946 4.556 -0.001 0.000 0.353 170 H C -1.383 173.906 175.328 -0.065 0.000 1.134 170 H CA -1.091 54.917 56.048 -0.066 0.000 1.248 170 H CB 1.159 30.849 29.762 -0.120 0.000 1.878 170 H HN 0.549 nan 8.280 nan 0.000 0.527 171 R N 2.756 123.243 120.500 -0.022 0.000 2.278 171 R HA 0.193 4.532 4.340 -0.002 0.000 0.322 171 R C -0.524 175.784 176.300 0.013 0.000 1.058 171 R CA -0.578 55.496 56.100 -0.044 0.000 0.991 171 R CB -0.010 30.266 30.300 -0.039 0.000 1.140 171 R HN 0.855 nan 8.270 nan 0.000 0.518 172 N N 3.001 121.727 118.700 0.044 0.000 2.568 172 N HA -0.257 4.482 4.740 -0.002 0.000 0.277 172 N C -0.300 175.237 175.510 0.044 0.000 1.200 172 N CA 0.311 53.394 53.050 0.054 0.000 0.702 172 N CB -0.596 37.902 38.487 0.018 0.000 0.889 172 N HN 0.750 nan 8.380 nan 0.000 0.546 173 N N -3.006 115.723 118.700 0.048 0.000 2.804 173 N HA -0.191 4.548 4.740 -0.002 0.000 0.220 173 N C -0.590 174.840 175.510 -0.133 0.000 0.878 173 N CA 2.302 55.275 53.050 -0.128 0.000 1.387 173 N CB -0.885 37.564 38.487 -0.063 0.000 0.940 173 N HN 0.603 nan 8.380 nan 0.000 0.592 174 T N 1.868 116.396 114.554 -0.044 0.000 2.743 174 T HA 0.347 4.696 4.350 -0.002 0.000 0.290 174 T C 0.353 175.013 174.700 -0.067 0.000 0.908 174 T CA -0.247 61.816 62.100 -0.061 0.000 1.092 174 T CB 0.711 69.569 68.868 -0.018 0.000 0.882 174 T HN 0.050 nan 8.240 nan 0.000 0.531 175 V N 5.493 125.302 119.914 -0.175 0.000 2.485 175 V HA 0.057 4.176 4.120 -0.002 0.000 0.287 175 V C 1.667 177.625 176.094 -0.228 0.000 1.022 175 V CA 0.508 62.704 62.300 -0.174 0.000 1.067 175 V CB 0.372 32.030 31.823 -0.275 0.000 0.967 175 V HN 1.123 nan 8.190 nan 0.000 0.479 176 T N 2.552 117.004 114.554 -0.170 0.000 3.115 176 T HA 0.275 4.624 4.350 -0.002 0.000 0.235 176 T C 0.362 174.888 174.700 -0.291 0.000 0.999 176 T CA 0.432 62.326 62.100 -0.343 0.000 1.276 176 T CB 0.266 68.939 68.868 -0.325 0.000 0.967 176 T HN 0.780 nan 8.240 nan 0.000 0.420 177 E N -0.206 119.898 120.200 -0.159 0.000 2.394 177 E HA 0.586 4.935 4.350 -0.002 0.000 0.266 177 E C -0.475 176.116 176.600 -0.015 0.000 1.065 177 E CA -1.318 55.027 56.400 -0.092 0.000 0.885 177 E CB 0.589 30.227 29.700 -0.105 0.000 1.659 177 E HN 0.424 nan 8.360 nan 0.000 0.462 178 G N -0.348 108.459 108.800 0.012 0.000 2.535 178 G HA2 0.322 4.281 3.960 -0.002 0.000 0.303 178 G HA3 0.322 4.281 3.960 -0.002 0.000 0.303 178 G C 0.689 175.603 174.900 0.024 0.000 1.237 178 G CA -0.074 45.047 45.100 0.035 0.000 0.986 178 G HN 0.547 nan 8.290 nan 0.000 0.494 179 S N -1.747 113.963 115.700 0.017 0.000 2.474 179 S HA -0.022 4.447 4.470 -0.002 0.000 0.235 179 S C 1.225 175.838 174.600 0.023 0.000 0.997 179 S CA 1.358 59.565 58.200 0.012 0.000 0.949 179 S CB -0.097 63.099 63.200 -0.006 0.000 0.766 179 S HN 1.316 nan 8.310 nan 0.000 0.517 180 S N -0.204 115.512 115.700 0.027 0.000 2.779 180 S HA 0.477 4.946 4.470 -0.002 0.000 0.235 180 S C -0.289 174.352 174.600 0.069 0.000 0.764 180 S CA -0.133 58.096 58.200 0.049 0.000 1.050 180 S CB -0.237 62.980 63.200 0.029 0.000 1.485 180 S HN 0.902 nan 8.310 nan 0.000 0.485 181 S N 0.504 116.249 115.700 0.074 0.000 2.636 181 S HA 0.694 5.163 4.470 -0.002 0.000 0.268 181 S C -1.576 173.075 174.600 0.086 0.000 1.159 181 S CA -0.866 57.399 58.200 0.108 0.000 0.815 181 S CB 0.772 64.056 63.200 0.141 0.000 1.130 181 S HN 0.273 nan 8.310 nan 0.000 0.471 182 N N -0.726 118.045 118.700 0.117 0.000 2.384 182 N HA 0.735 5.474 4.740 -0.002 0.000 0.301 182 N C -1.503 174.044 175.510 0.061 0.000 1.133 182 N CA -0.703 52.371 53.050 0.042 0.000 0.853 182 N CB 1.917 40.419 38.487 0.025 0.000 1.241 182 N HN 0.544 nan 8.380 nan 0.000 0.502 183 V N 1.971 121.844 119.914 -0.068 0.000 2.513 183 V HA 0.560 4.679 4.120 -0.002 0.000 0.299 183 V C -1.010 175.000 176.094 -0.141 0.000 1.035 183 V CA -0.505 61.794 62.300 -0.002 0.000 0.889 183 V CB 0.712 32.580 31.823 0.075 0.000 0.988 183 V HN 0.511 nan 8.190 nan 0.000 0.440 184 F N 1.395 121.201 119.950 -0.240 0.000 2.576 184 F HA 0.845 5.372 4.527 -0.000 0.000 0.313 184 F C 0.588 176.163 175.800 -0.376 0.000 1.078 184 F CA -0.487 57.298 58.000 -0.358 0.000 0.921 184 F CB 2.532 40.938 39.000 -0.990 0.000 1.232 184 F HN 0.626 nan 8.300 nan 0.000 0.459 185 G N 1.666 110.436 108.800 -0.051 0.000 2.574 185 G HA2 0.789 4.748 3.960 -0.002 0.000 0.299 185 G HA3 0.789 4.748 3.960 -0.002 0.000 0.299 185 G C -1.772 173.131 174.900 0.004 0.000 1.298 185 G CA -0.720 44.268 45.100 -0.187 0.000 0.952 185 G HN 0.545 nan 8.290 nan 0.000 0.477 186 I N 1.079 121.670 120.570 0.034 0.000 2.478 186 I HA 0.438 4.607 4.170 -0.002 0.000 0.287 186 I C -0.758 175.394 176.117 0.058 0.000 1.042 186 I CA -0.820 60.517 61.300 0.061 0.000 1.067 186 I CB 2.435 40.492 38.000 0.095 0.000 1.233 186 I HN 0.084 nan 8.210 nan 0.000 0.431 187 K N 5.318 125.773 120.400 0.092 0.000 2.578 187 K HA 0.242 4.561 4.320 -0.002 0.000 0.250 187 K C -1.224 175.406 176.600 0.050 0.000 0.955 187 K CA -0.398 55.938 56.287 0.081 0.000 0.825 187 K CB 1.458 34.005 32.500 0.079 0.000 1.151 187 K HN 0.607 nan 8.250 nan 0.000 0.432 188 D N 2.674 123.082 120.400 0.014 0.000 2.716 188 D HA -0.169 4.470 4.640 -0.002 0.000 0.239 188 D C 0.699 176.923 176.300 -0.127 0.000 1.125 188 D CA 1.831 55.826 54.000 -0.009 0.000 0.681 188 D CB -1.145 39.665 40.800 0.017 0.000 1.070 188 D HN 1.031 nan 8.370 nan 0.000 0.432 189 G N -0.860 107.771 108.800 -0.282 0.000 2.175 189 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.265 189 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.265 189 G C 0.459 174.884 174.900 -0.792 0.000 0.979 189 G CA 0.618 45.235 45.100 -0.805 0.000 0.663 189 G HN 0.595 nan 8.290 nan 0.000 0.533 190 I N 0.019 120.306 120.570 -0.471 0.000 2.412 190 I HA 0.538 4.707 4.170 -0.002 0.000 0.296 190 I C 0.081 175.875 176.117 -0.540 0.000 0.987 190 I CA -1.198 59.804 61.300 -0.495 0.000 1.180 190 I CB 1.728 39.450 38.000 -0.463 0.000 1.340 190 I HN 0.018 nan 8.210 nan 0.000 0.455 191 L N 7.254 128.191 121.223 -0.476 0.000 2.276 191 L HA 0.404 4.743 4.340 -0.002 0.000 0.286 191 L C -1.292 175.369 176.870 -0.348 0.000 1.061 191 L CA 0.195 54.883 54.840 -0.253 0.000 0.807 191 L CB 0.203 42.242 42.059 -0.034 0.000 1.177 191 L HN 0.286 nan 8.230 nan 0.000 0.429 192 Y N 2.945 123.293 120.300 0.080 0.000 2.446 192 Y HA 0.744 5.292 4.550 -0.003 0.000 0.345 192 Y C 0.341 176.361 175.900 0.199 0.000 0.984 192 Y CA -0.669 57.492 58.100 0.100 0.000 1.058 192 Y CB 2.352 40.804 38.460 -0.013 0.000 1.220 192 Y HN 0.579 nan 8.280 nan 0.000 0.455 193 T N 1.215 115.971 114.554 0.336 0.000 2.886 193 T HA 0.145 4.494 4.350 -0.002 0.000 0.330 193 T C -1.727 173.015 174.700 0.070 0.000 1.488 193 T CA -0.686 61.457 62.100 0.070 0.000 1.054 193 T CB 0.648 69.186 68.868 -0.551 0.000 1.348 193 T HN 0.762 nan 8.240 nan 0.000 0.489 194 H N 3.192 122.174 119.070 -0.146 0.000 2.897 194 H HA 0.273 4.827 4.556 -0.004 0.000 0.347 194 H C -2.378 172.887 175.328 -0.104 0.000 1.068 194 H CA -0.693 55.263 56.048 -0.153 0.000 1.426 194 H CB 0.980 30.607 29.762 -0.225 0.000 1.410 194 H HN 0.317 nan 8.280 nan 0.000 0.597 195 P HA 0.040 nan 4.420 nan 0.000 0.270 195 P C -1.200 176.182 177.300 0.138 0.000 1.223 195 P CA -0.131 62.960 63.100 -0.015 0.000 0.785 195 P CB 0.448 32.070 31.700 -0.130 0.000 0.923 196 A N 2.320 125.177 122.820 0.062 0.000 2.527 196 A HA 0.399 4.718 4.320 -0.002 0.000 0.313 196 A C 0.196 177.801 177.584 0.035 0.000 1.410 196 A CA -0.069 51.998 52.037 0.049 0.000 1.060 196 A CB -1.295 17.719 19.000 0.023 0.000 1.137 196 A HN 0.664 nan 8.150 nan 0.000 0.542 197 N N 0.954 119.685 118.700 0.050 0.000 3.229 197 N HA 0.171 4.910 4.740 -0.002 0.000 0.315 197 N C 0.597 176.097 175.510 -0.017 0.000 1.520 197 N CA -0.471 52.590 53.050 0.019 0.000 0.769 197 N CB 0.088 38.597 38.487 0.036 0.000 1.766 197 N HN 0.228 nan 8.380 nan 0.000 0.618 198 N N -0.422 118.251 118.700 -0.046 0.000 2.513 198 N HA -0.147 4.592 4.740 -0.002 0.000 0.187 198 N C 0.586 176.028 175.510 -0.113 0.000 1.056 198 N CA 0.949 53.940 53.050 -0.098 0.000 0.907 198 N CB -0.266 38.145 38.487 -0.127 0.000 0.954 198 N HN 0.484 nan 8.380 nan 0.000 0.445 199 M N 0.638 120.191 119.600 -0.079 0.000 2.349 199 M HA 0.175 4.654 4.480 -0.002 0.000 0.266 199 M C 1.369 177.557 176.300 -0.186 0.000 1.076 199 M CA 0.596 55.821 55.300 -0.124 0.000 1.126 199 M CB -0.308 32.229 32.600 -0.106 0.000 1.392 199 M HN 0.274 nan 8.290 nan 0.000 0.440 200 I N -3.086 117.382 120.570 -0.171 0.000 3.239 200 I HA 0.601 4.770 4.170 -0.002 0.000 0.314 200 I C -1.114 174.957 176.117 -0.076 0.000 1.126 200 I CA -1.381 59.824 61.300 -0.158 0.000 0.973 200 I CB 1.991 39.852 38.000 -0.231 0.000 1.252 200 I HN -0.158 nan 8.210 nan 0.000 0.463 201 L N 2.446 123.638 121.223 -0.051 0.000 2.272 201 L HA 0.440 4.779 4.340 -0.002 0.000 0.289 201 L C 0.043 176.901 176.870 -0.019 0.000 1.032 201 L CA -0.188 54.638 54.840 -0.024 0.000 0.810 201 L CB 1.074 43.131 42.059 -0.003 0.000 1.205 201 L HN 0.678 nan 8.230 nan 0.000 0.422 202 K N 4.440 124.831 120.400 -0.016 0.000 2.110 202 K HA 0.322 4.641 4.320 -0.002 0.000 0.260 202 K C 0.252 176.855 176.600 0.005 0.000 1.126 202 K CA -0.061 56.225 56.287 -0.002 0.000 1.005 202 K CB -0.218 32.280 32.500 -0.004 0.000 1.336 202 K HN 0.895 nan 8.250 nan 0.000 0.369 203 G N 3.328 112.149 108.800 0.035 0.000 2.544 203 G HA2 0.035 3.994 3.960 -0.002 0.000 0.242 203 G HA3 0.035 3.994 3.960 -0.002 0.000 0.242 203 G C 1.025 175.964 174.900 0.064 0.000 1.247 203 G CA -0.733 44.403 45.100 0.060 0.000 0.840 203 G HN 0.521 nan 8.290 nan 0.000 0.578 204 I N 1.298 121.882 120.570 0.024 0.000 2.233 204 I HA -0.111 4.058 4.170 -0.002 0.000 0.243 204 I C 2.889 179.100 176.117 0.156 0.000 1.093 204 I CA 1.311 62.599 61.300 -0.020 0.000 1.380 204 I CB -1.565 36.258 38.000 -0.295 0.000 1.067 204 I HN 0.436 nan 8.210 nan 0.000 0.413 205 T N 1.009 115.718 114.554 0.258 0.000 2.803 205 T HA -0.210 4.139 4.350 -0.002 0.000 0.269 205 T C 2.031 176.917 174.700 0.309 0.000 1.052 205 T CA 1.376 63.686 62.100 0.349 0.000 1.136 205 T CB -0.296 68.759 68.868 0.312 0.000 0.864 205 T HN 0.317 nan 8.240 nan 0.000 0.467 206 R N 1.046 121.735 120.500 0.315 0.000 2.081 206 R HA -0.136 4.203 4.340 -0.002 0.000 0.235 206 R C 1.704 178.230 176.300 0.377 0.000 1.131 206 R CA 1.810 58.183 56.100 0.456 0.000 0.960 206 R CB -0.249 30.253 30.300 0.336 0.000 0.856 206 R HN 0.249 nan 8.270 nan 0.000 0.436 207 D N 0.071 120.613 120.400 0.238 0.000 2.117 207 D HA -0.110 4.529 4.640 -0.002 0.000 0.198 207 D C 1.991 178.401 176.300 0.182 0.000 0.982 207 D CA 1.137 55.243 54.000 0.176 0.000 0.828 207 D CB -0.150 40.709 40.800 0.098 0.000 0.967 207 D HN 0.095 nan 8.370 nan 0.000 0.464 208 V N 0.724 120.770 119.914 0.219 0.000 2.407 208 V HA -0.184 3.935 4.120 -0.002 0.000 0.248 208 V C 2.575 178.827 176.094 0.262 0.000 1.055 208 V CA 0.978 63.435 62.300 0.262 0.000 1.049 208 V CB -0.353 31.724 31.823 0.424 0.000 0.662 208 V HN 0.065 nan 8.190 nan 0.000 0.455 209 V N -0.437 119.612 119.914 0.224 0.000 2.667 209 V HA -0.176 3.943 4.120 -0.002 0.000 0.252 209 V C 2.094 178.236 176.094 0.080 0.000 1.065 209 V CA 1.687 64.036 62.300 0.082 0.000 1.083 209 V CB -0.343 31.397 31.823 -0.137 0.000 0.692 209 V HN 0.453 nan 8.190 nan 0.000 0.468 210 I N 0.299 120.966 120.570 0.162 0.000 2.286 210 I HA -0.171 3.998 4.170 -0.002 0.000 0.245 210 I C 2.638 178.823 176.117 0.113 0.000 1.104 210 I CA 1.295 62.692 61.300 0.162 0.000 1.397 210 I CB -0.472 37.648 38.000 0.200 0.000 1.072 210 I HN 0.294 nan 8.210 nan 0.000 0.417 211 A N -0.017 122.872 122.820 0.115 0.000 1.902 211 A HA -0.230 4.089 4.320 -0.002 0.000 0.217 211 A C 2.433 180.069 177.584 0.087 0.000 1.181 211 A CA 1.723 53.815 52.037 0.091 0.000 0.623 211 A CB -1.174 17.879 19.000 0.090 0.000 0.818 211 A HN 0.531 nan 8.150 nan 0.000 0.443 212 C N -1.001 118.362 119.300 0.105 0.000 2.425 212 C HA 0.041 4.500 4.460 -0.002 0.000 0.277 212 C C 3.299 178.336 174.990 0.079 0.000 1.280 212 C CA 0.771 59.847 59.018 0.096 0.000 1.744 212 C CB -1.359 26.453 27.740 0.119 0.000 1.989 212 C HN 0.705 nan 8.230 nan 0.000 0.491 213 A N 1.176 124.041 122.820 0.074 0.000 1.930 213 A HA -0.196 4.123 4.320 -0.002 0.000 0.217 213 A C 1.840 179.462 177.584 0.063 0.000 1.175 213 A CA 1.982 54.062 52.037 0.071 0.000 0.627 213 A CB -0.776 18.257 19.000 0.055 0.000 0.815 213 A HN 0.791 nan 8.150 nan 0.000 0.443 214 N N -0.440 118.294 118.700 0.057 0.000 2.142 214 N HA -0.138 4.601 4.740 -0.002 0.000 0.186 214 N C 1.694 177.233 175.510 0.048 0.000 1.023 214 N CA 1.330 54.407 53.050 0.046 0.000 0.852 214 N CB -0.203 38.310 38.487 0.044 0.000 0.998 214 N HN 0.601 nan 8.380 nan 0.000 0.424 215 E N 0.800 121.031 120.200 0.053 0.000 2.110 215 E HA -0.143 4.206 4.350 -0.002 0.000 0.193 215 E C 1.603 178.234 176.600 0.053 0.000 0.988 215 E CA 0.882 57.310 56.400 0.047 0.000 0.804 215 E CB -0.111 29.617 29.700 0.046 0.000 0.745 215 E HN 0.610 nan 8.360 nan 0.000 0.458 216 I N -2.092 118.520 120.570 0.071 0.000 3.861 216 I HA 0.154 4.323 4.170 -0.002 0.000 0.329 216 I C -0.426 175.760 176.117 0.116 0.000 1.321 216 I CA -0.270 61.084 61.300 0.089 0.000 1.126 216 I CB 0.068 38.132 38.000 0.107 0.000 1.018 216 I HN -0.087 nan 8.210 nan 0.000 0.407 217 N N 2.254 121.004 118.700 0.084 0.000 2.735 217 N HA -0.215 4.524 4.740 -0.002 0.000 0.248 217 N C -0.100 175.451 175.510 0.069 0.000 1.083 217 N CA 1.011 54.103 53.050 0.070 0.000 0.703 217 N CB -0.988 37.538 38.487 0.065 0.000 1.005 217 N HN 0.647 nan 8.380 nan 0.000 0.550 218 M N 1.707 121.342 119.600 0.058 0.000 2.157 218 M HA 0.281 4.760 4.480 -0.002 0.000 0.354 218 M C -2.122 174.120 176.300 -0.096 0.000 1.170 218 M CA -1.296 53.974 55.300 -0.050 0.000 1.060 218 M CB 1.172 33.759 32.600 -0.023 0.000 1.615 218 M HN -0.154 nan 8.290 nan 0.000 0.460 219 P HA 0.127 nan 4.420 nan 0.000 0.271 219 P C -1.300 175.897 177.300 -0.172 0.000 1.216 219 P CA -0.235 62.781 63.100 -0.140 0.000 0.771 219 P CB 0.706 32.313 31.700 -0.155 0.000 0.864 220 V N 4.880 124.728 119.914 -0.109 0.000 2.448 220 V HA 0.315 4.434 4.120 -0.002 0.000 0.295 220 V C 0.289 176.330 176.094 -0.089 0.000 1.025 220 V CA -0.467 61.779 62.300 -0.090 0.000 0.859 220 V CB 1.748 33.577 31.823 0.010 0.000 0.988 220 V HN 0.410 nan 8.190 nan 0.000 0.431 221 K N 3.606 123.919 120.400 -0.145 0.000 2.464 221 K HA 0.372 4.691 4.320 -0.002 0.000 0.252 221 K C -0.081 176.576 176.600 0.094 0.000 1.000 221 K CA -0.221 56.046 56.287 -0.033 0.000 0.951 221 K CB 1.692 34.169 32.500 -0.040 0.000 1.183 221 K HN 0.666 nan 8.250 nan 0.000 0.445 222 E N 3.627 123.871 120.200 0.074 0.000 2.148 222 E HA 0.088 4.437 4.350 -0.002 0.000 0.308 222 E C 0.168 176.794 176.600 0.043 0.000 1.278 222 E CA -0.031 56.409 56.400 0.068 0.000 1.368 222 E CB -0.323 29.399 29.700 0.037 0.000 1.229 222 E HN 0.465 nan 8.360 nan 0.000 0.494 223 I N -2.423 118.214 120.570 0.112 0.000 2.608 223 I HA 0.592 4.761 4.170 -0.002 0.000 0.295 223 I C -2.819 173.320 176.117 0.036 0.000 1.049 223 I CA -3.332 57.993 61.300 0.042 0.000 1.063 223 I CB 1.985 40.038 38.000 0.087 0.000 1.248 223 I HN -0.148 nan 8.210 nan 0.000 0.424 224 P HA 0.272 nan 4.420 nan 0.000 0.271 224 P C -1.218 176.054 177.300 -0.046 0.000 1.218 224 P CA 0.157 63.133 63.100 -0.206 0.000 0.780 224 P CB 0.290 31.811 31.700 -0.299 0.000 0.901 225 F N -1.684 118.237 119.950 -0.049 0.000 2.593 225 F HA 0.755 5.283 4.527 0.000 0.000 0.320 225 F C 0.181 175.953 175.800 -0.046 0.000 1.060 225 F CA -1.154 56.800 58.000 -0.078 0.000 0.940 225 F CB 0.574 39.502 39.000 -0.120 0.000 1.268 225 F HN 0.255 nan 8.300 nan 0.000 0.475 226 T N -2.888 111.744 114.554 0.131 0.000 2.881 226 T HA 0.293 4.642 4.350 -0.002 0.000 0.278 226 T C 1.206 175.887 174.700 -0.033 0.000 0.982 226 T CA 0.165 62.262 62.100 -0.005 0.000 0.989 226 T CB 1.210 70.093 68.868 0.025 0.000 1.058 226 T HN 0.986 nan 8.240 nan 0.000 0.529 227 T N -1.178 113.150 114.554 -0.376 0.000 2.849 227 T HA -0.187 4.162 4.350 -0.002 0.000 0.270 227 T C 1.522 175.991 174.700 -0.386 0.000 1.066 227 T CA 1.256 62.944 62.100 -0.687 0.000 1.130 227 T CB -0.761 67.170 68.868 -1.562 0.000 0.864 227 T HN 0.768 nan 8.240 nan 0.000 0.481 228 H N 1.352 120.362 119.070 -0.100 0.000 2.372 228 H HA 0.164 4.719 4.556 -0.002 0.000 0.301 228 H C 2.316 177.658 175.328 0.025 0.000 1.065 228 H CA 1.414 57.446 56.048 -0.027 0.000 1.364 228 H CB -0.147 29.587 29.762 -0.046 0.000 1.406 228 H HN 0.584 nan 8.280 nan 0.000 0.521 229 E N 0.857 121.146 120.200 0.147 0.000 2.150 229 E HA -0.056 4.293 4.350 -0.002 0.000 0.193 229 E C 2.361 178.992 176.600 0.052 0.000 0.985 229 E CA 0.642 57.090 56.400 0.080 0.000 0.814 229 E CB 0.080 29.823 29.700 0.071 0.000 0.752 229 E HN 0.361 nan 8.360 nan 0.000 0.466 230 A N 1.093 124.017 122.820 0.173 0.000 1.902 230 A HA -0.133 4.186 4.320 -0.002 0.000 0.217 230 A C 2.112 179.776 177.584 0.133 0.000 1.181 230 A CA 0.970 53.121 52.037 0.190 0.000 0.623 230 A CB -0.476 18.819 19.000 0.491 0.000 0.818 230 A HN 0.144 nan 8.150 nan 0.000 0.443 231 L N -1.158 120.168 121.223 0.171 0.000 2.376 231 L HA -0.055 4.284 4.340 -0.002 0.000 0.219 231 L C 2.025 178.940 176.870 0.076 0.000 1.133 231 L CA 0.964 55.884 54.840 0.134 0.000 0.816 231 L CB -0.157 42.003 42.059 0.169 0.000 0.933 231 L HN 0.306 nan 8.230 nan 0.000 0.449 232 K N -0.878 119.554 120.400 0.053 0.000 2.393 232 K HA 0.155 4.474 4.320 -0.002 0.000 0.193 232 K C 0.510 177.110 176.600 0.000 0.000 1.026 232 K CA -0.157 56.146 56.287 0.026 0.000 1.064 232 K CB 0.293 32.806 32.500 0.021 0.000 0.833 232 K HN 0.140 nan 8.250 nan 0.000 0.521 233 M N 1.640 121.226 119.600 -0.024 0.000 2.250 233 M HA -0.052 4.427 4.480 -0.002 0.000 0.325 233 M C 0.714 177.020 176.300 0.009 0.000 1.084 233 M CA 0.747 56.022 55.300 -0.043 0.000 1.161 233 M CB 0.300 32.837 32.600 -0.105 0.000 1.481 233 M HN 0.016 nan 8.290 nan 0.000 0.449 234 D N 1.400 121.818 120.400 0.030 0.000 2.123 234 D HA -0.015 4.624 4.640 -0.002 0.000 0.200 234 D C 0.084 176.433 176.300 0.082 0.000 0.976 234 D CA 1.303 55.340 54.000 0.062 0.000 0.831 234 D CB 0.449 41.300 40.800 0.086 0.000 0.974 234 D HN 0.595 nan 8.370 nan 0.000 0.469 235 E N -0.675 119.581 120.200 0.094 0.000 2.416 235 E HA 0.643 4.992 4.350 -0.002 0.000 0.273 235 E C -1.160 175.510 176.600 0.118 0.000 0.935 235 E CA -0.805 55.674 56.400 0.132 0.000 0.784 235 E CB 2.814 32.637 29.700 0.204 0.000 1.301 235 E HN -0.162 nan 8.360 nan 0.000 0.454 236 L N 1.887 123.205 121.223 0.158 0.000 2.506 236 L HA 0.640 4.979 4.340 -0.002 0.000 0.257 236 L C -1.943 175.071 176.870 0.240 0.000 0.964 236 L CA -0.513 54.394 54.840 0.111 0.000 0.836 236 L CB 1.743 43.838 42.059 0.060 0.000 1.384 236 L HN 0.645 nan 8.230 nan 0.000 0.410 237 F N 2.372 122.403 119.950 0.135 0.000 2.719 237 F HA 0.779 5.305 4.527 -0.002 0.000 0.309 237 F C -1.496 174.425 175.800 0.201 0.000 1.138 237 F CA -1.073 56.995 58.000 0.114 0.000 0.943 237 F CB 0.782 39.807 39.000 0.041 0.000 1.304 237 F HN 0.348 nan 8.300 nan 0.000 0.445 238 V N -0.357 119.782 119.914 0.374 0.000 2.919 238 V HA 0.997 5.116 4.120 -0.002 0.000 0.316 238 V C -0.567 175.755 176.094 0.380 0.000 1.077 238 V CA -0.169 62.325 62.300 0.323 0.000 0.977 238 V CB 1.377 33.344 31.823 0.240 0.000 1.039 238 V HN 1.380 nan 8.190 nan 0.000 0.441 239 T N 0.034 114.800 114.554 0.354 0.000 2.893 239 T HA 0.905 5.254 4.350 -0.002 0.000 0.291 239 T C -0.347 174.488 174.700 0.224 0.000 1.028 239 T CA 0.063 62.332 62.100 0.281 0.000 0.995 239 T CB 1.469 70.548 68.868 0.352 0.000 1.051 239 T HN 2.257 nan 8.240 nan 0.000 0.470 240 S N 0.492 116.304 115.700 0.187 0.000 2.578 240 S HA 0.366 4.835 4.470 -0.002 0.000 0.272 240 S C 0.768 175.487 174.600 0.197 0.000 1.145 240 S CA -0.472 57.837 58.200 0.182 0.000 0.835 240 S CB 0.762 64.055 63.200 0.154 0.000 1.104 240 S HN 0.640 nan 8.310 nan 0.000 0.458 241 T N 1.628 116.307 114.554 0.209 0.000 2.778 241 T HA -0.105 4.244 4.350 -0.002 0.000 0.269 241 T C 1.858 176.654 174.700 0.159 0.000 1.050 241 T CA 2.515 64.751 62.100 0.227 0.000 1.137 241 T CB -0.738 68.217 68.868 0.146 0.000 0.860 241 T HN 1.019 nan 8.240 nan 0.000 0.468 242 T N -2.043 112.577 114.554 0.109 0.000 3.014 242 T HA 0.216 4.565 4.350 -0.002 0.000 0.250 242 T C 2.016 176.796 174.700 0.134 0.000 1.060 242 T CA 0.293 62.451 62.100 0.098 0.000 1.040 242 T CB 0.098 68.990 68.868 0.040 0.000 0.971 242 T HN 0.186 nan 8.240 nan 0.000 0.497 243 S N 0.657 116.446 115.700 0.148 0.000 2.492 243 S HA 0.230 4.699 4.470 -0.002 0.000 0.218 243 S C 0.660 175.306 174.600 0.076 0.000 1.016 243 S CA 0.121 58.410 58.200 0.147 0.000 0.916 243 S CB 0.082 63.412 63.200 0.217 0.000 0.791 243 S HN 0.704 nan 8.310 nan 0.000 0.513 244 E N 0.253 120.494 120.200 0.068 0.000 3.213 244 E HA -0.254 4.095 4.350 -0.002 0.000 0.374 244 E C -0.411 176.058 176.600 -0.219 0.000 1.500 244 E CA 1.466 57.805 56.400 -0.102 0.000 1.497 244 E CB -1.078 28.596 29.700 -0.043 0.000 1.692 244 E HN 0.303 nan 8.360 nan 0.000 0.494 245 I N 2.049 122.414 120.570 -0.342 0.000 2.377 245 I HA 0.171 4.340 4.170 -0.002 0.000 0.282 245 I C -0.420 175.610 176.117 -0.144 0.000 1.091 245 I CA -0.145 60.977 61.300 -0.297 0.000 1.207 245 I CB 0.860 38.511 38.000 -0.581 0.000 1.429 245 I HN 0.152 nan 8.210 nan 0.000 0.491 246 T N 6.587 121.144 114.554 0.005 0.000 2.727 246 T HA 0.277 4.626 4.350 -0.002 0.000 0.298 246 T C -2.367 172.383 174.700 0.084 0.000 0.942 246 T CA -1.300 60.797 62.100 -0.006 0.000 0.997 246 T CB 0.811 69.651 68.868 -0.045 0.000 0.917 246 T HN 0.184 nan 8.240 nan 0.000 0.487 247 P HA 0.228 nan 4.420 nan 0.000 0.271 247 P C -0.864 176.485 177.300 0.082 0.000 1.218 247 P CA -0.417 62.746 63.100 0.106 0.000 0.780 247 P CB 0.597 32.319 31.700 0.036 0.000 0.901 248 V N 4.750 124.733 119.914 0.115 0.000 2.350 248 V HA 0.200 4.319 4.120 -0.002 0.000 0.285 248 V C 1.246 177.372 176.094 0.055 0.000 1.014 248 V CA -0.213 62.130 62.300 0.073 0.000 0.831 248 V CB 0.874 32.742 31.823 0.075 0.000 1.000 248 V HN 0.502 nan 8.190 nan 0.000 0.433 249 I N 1.069 121.659 120.570 0.033 0.000 3.883 249 I HA 0.516 4.685 4.170 -0.002 0.000 0.326 249 I C 0.530 176.657 176.117 0.017 0.000 1.283 249 I CA 0.470 61.786 61.300 0.027 0.000 1.161 249 I CB 0.374 38.386 38.000 0.020 0.000 1.012 249 I HN 0.620 nan 8.210 nan 0.000 0.421 250 E N 1.592 121.796 120.200 0.006 0.000 2.381 250 E HA 0.492 4.841 4.350 -0.002 0.000 0.286 250 E C -1.703 174.872 176.600 -0.042 0.000 0.960 250 E CA -0.649 55.746 56.400 -0.008 0.000 0.793 250 E CB 2.435 32.137 29.700 0.002 0.000 1.225 250 E HN 0.273 nan 8.360 nan 0.000 0.420 251 I N 3.944 124.471 120.570 -0.073 0.000 2.439 251 I HA 0.231 4.400 4.170 -0.002 0.000 0.283 251 I C -0.694 175.364 176.117 -0.098 0.000 1.023 251 I CA -0.550 60.647 61.300 -0.172 0.000 1.100 251 I CB 1.535 39.316 38.000 -0.364 0.000 1.238 251 I HN 0.632 nan 8.210 nan 0.000 0.445 252 D N 5.506 125.866 120.400 -0.067 0.000 2.699 252 D HA -0.185 4.454 4.640 -0.002 0.000 0.239 252 D C 1.155 177.465 176.300 0.016 0.000 1.136 252 D CA 1.626 55.624 54.000 -0.004 0.000 0.668 252 D CB -0.731 40.094 40.800 0.041 0.000 1.060 252 D HN 1.146 nan 8.370 nan 0.000 0.429 253 G N -0.890 107.915 108.800 0.008 0.000 2.205 253 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.261 253 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.261 253 G C 0.239 175.151 174.900 0.020 0.000 0.980 253 G CA 0.621 45.731 45.100 0.016 0.000 0.632 253 G HN 0.344 nan 8.290 nan 0.000 0.533 254 K N 0.978 121.391 120.400 0.021 0.000 2.234 254 K HA 0.548 4.867 4.320 -0.002 0.000 0.277 254 K C 0.757 177.370 176.600 0.021 0.000 1.038 254 K CA -0.491 55.815 56.287 0.030 0.000 0.888 254 K CB 1.486 34.017 32.500 0.051 0.000 1.091 254 K HN 0.330 nan 8.250 nan 0.000 0.467 255 L N 3.307 124.545 121.223 0.023 0.000 2.417 255 L HA 0.250 4.589 4.340 -0.002 0.000 0.268 255 L C 0.505 177.391 176.870 0.027 0.000 1.158 255 L CA -0.754 54.099 54.840 0.021 0.000 0.819 255 L CB 0.390 42.462 42.059 0.022 0.000 1.112 255 L HN 0.283 nan 8.230 nan 0.000 0.458 256 I N 4.298 124.884 120.570 0.027 0.000 2.322 256 I HA 0.176 4.345 4.170 -0.002 0.000 0.292 256 I C 1.066 177.205 176.117 0.037 0.000 1.060 256 I CA 0.549 61.869 61.300 0.034 0.000 1.309 256 I CB 0.432 38.454 38.000 0.037 0.000 1.415 256 I HN 0.774 nan 8.210 nan 0.000 0.492 257 R N 4.600 125.123 120.500 0.038 0.000 3.442 257 R HA -0.266 4.073 4.340 -0.002 0.000 0.216 257 R C 0.511 176.830 176.300 0.032 0.000 0.747 257 R CA 2.654 58.777 56.100 0.038 0.000 1.290 257 R CB -1.006 29.322 30.300 0.045 0.000 0.787 257 R HN 0.799 nan 8.270 nan 0.000 0.625 258 D N -0.431 119.987 120.400 0.031 0.000 2.527 258 D HA 0.191 4.830 4.640 -0.002 0.000 0.224 258 D C 0.921 177.234 176.300 0.022 0.000 1.217 258 D CA 1.021 55.036 54.000 0.025 0.000 0.819 258 D CB 0.725 41.539 40.800 0.022 0.000 1.061 258 D HN 0.893 nan 8.370 nan 0.000 0.515 259 G N 0.882 109.697 108.800 0.024 0.000 2.137 259 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.237 259 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.237 259 G C -0.019 174.892 174.900 0.018 0.000 1.002 259 G CA 0.048 45.160 45.100 0.020 0.000 0.702 259 G HN 0.314 nan 8.290 nan 0.000 0.515 260 K N -0.193 120.220 120.400 0.021 0.000 2.340 260 K HA 0.665 4.984 4.320 -0.002 0.000 0.244 260 K C 0.444 177.058 176.600 0.023 0.000 0.973 260 K CA -0.896 55.401 56.287 0.016 0.000 0.828 260 K CB 2.286 34.793 32.500 0.012 0.000 1.226 260 K HN 0.105 nan 8.250 nan 0.000 0.437 261 V N 1.545 121.467 119.914 0.014 0.000 2.655 261 V HA 0.186 4.305 4.120 -0.002 0.000 0.300 261 V C 1.132 177.238 176.094 0.020 0.000 1.044 261 V CA -0.050 62.260 62.300 0.017 0.000 1.095 261 V CB 0.749 32.569 31.823 -0.007 0.000 0.952 261 V HN 0.872 nan 8.190 nan 0.000 0.485 262 G N 2.699 111.526 108.800 0.045 0.000 2.535 262 G HA2 0.384 4.343 3.960 -0.002 0.000 0.303 262 G HA3 0.384 4.343 3.960 -0.002 0.000 0.303 262 G C 0.616 175.528 174.900 0.020 0.000 1.237 262 G CA -0.330 44.802 45.100 0.054 0.000 0.986 262 G HN 0.650 nan 8.290 nan 0.000 0.494 263 E N -0.187 120.012 120.200 -0.001 0.000 2.013 263 E HA -0.181 4.168 4.350 -0.002 0.000 0.202 263 E C 2.169 178.654 176.600 -0.191 0.000 1.018 263 E CA 1.668 57.976 56.400 -0.153 0.000 0.834 263 E CB -0.408 29.127 29.700 -0.275 0.000 0.770 263 E HN 0.723 nan 8.360 nan 0.000 0.459 264 W N 1.397 122.690 121.300 -0.012 0.000 2.392 264 W HA -0.108 4.552 4.660 -0.001 0.000 0.279 264 W C 2.553 179.028 176.519 -0.073 0.000 1.225 264 W CA 1.484 58.815 57.345 -0.023 0.000 1.233 264 W CB -0.709 28.757 29.460 0.009 0.000 1.122 264 W HN 0.070 nan 8.180 nan 0.000 0.561 265 T N -0.143 114.472 114.554 0.101 0.000 2.857 265 T HA -0.110 4.239 4.350 -0.002 0.000 0.266 265 T C 1.936 176.541 174.700 -0.159 0.000 1.048 265 T CA 0.877 62.911 62.100 -0.109 0.000 1.139 265 T CB -0.137 68.700 68.868 -0.051 0.000 0.874 265 T HN -0.026 nan 8.240 nan 0.000 0.455 266 R N 1.602 122.043 120.500 -0.098 0.000 2.075 266 R HA 0.056 4.395 4.340 -0.002 0.000 0.232 266 R C 2.384 178.618 176.300 -0.109 0.000 1.126 266 R CA 1.140 57.176 56.100 -0.107 0.000 0.963 266 R CB -0.370 29.870 30.300 -0.100 0.000 0.858 266 R HN 0.457 nan 8.270 nan 0.000 0.435 267 K N 0.548 120.879 120.400 -0.116 0.000 2.057 267 K HA -0.081 4.238 4.320 -0.002 0.000 0.207 267 K C 2.297 178.868 176.600 -0.048 0.000 1.049 267 K CA 1.119 57.347 56.287 -0.098 0.000 0.931 267 K CB -0.247 32.173 32.500 -0.133 0.000 0.714 267 K HN 0.106 nan 8.250 nan 0.000 0.440 268 L N 1.227 122.415 121.223 -0.059 0.000 2.046 268 L HA -0.221 4.118 4.340 -0.002 0.000 0.208 268 L C 2.598 179.412 176.870 -0.092 0.000 1.077 268 L CA 1.329 56.115 54.840 -0.089 0.000 0.747 268 L CB -0.353 41.570 42.059 -0.225 0.000 0.896 268 L HN 0.253 nan 8.230 nan 0.000 0.432 269 Q N -0.234 119.479 119.800 -0.145 0.000 2.050 269 Q HA -0.259 4.080 4.340 -0.002 0.000 0.202 269 Q C 2.239 178.249 176.000 0.017 0.000 0.980 269 Q CA 1.494 57.243 55.803 -0.090 0.000 0.840 269 Q CB -0.120 28.542 28.738 -0.128 0.000 0.898 269 Q HN 0.351 nan 8.270 nan 0.000 0.424 270 K N 0.598 120.985 120.400 -0.021 0.000 2.063 270 K HA -0.272 4.047 4.320 -0.002 0.000 0.208 270 K C 2.180 178.784 176.600 0.007 0.000 1.048 270 K CA 1.607 57.884 56.287 -0.017 0.000 0.928 270 K CB 0.063 32.538 32.500 -0.041 0.000 0.713 270 K HN 0.008 nan 8.250 nan 0.000 0.442 271 Q N -0.042 119.773 119.800 0.024 0.000 2.079 271 Q HA -0.141 4.198 4.340 -0.002 0.000 0.200 271 Q C 1.743 177.788 176.000 0.075 0.000 0.974 271 Q CA 1.556 57.383 55.803 0.041 0.000 0.840 271 Q CB -0.354 28.414 28.738 0.051 0.000 0.898 271 Q HN 0.368 nan 8.270 nan 0.000 0.430 272 F N 0.794 120.715 119.950 -0.049 0.000 2.216 272 F HA -0.129 4.396 4.527 -0.003 0.000 0.300 272 F C 1.892 177.651 175.800 -0.069 0.000 1.085 272 F CA 1.685 59.664 58.000 -0.035 0.000 1.326 272 F CB -0.038 38.926 39.000 -0.060 0.000 1.027 272 F HN 0.179 nan 8.300 nan 0.000 0.497 273 E N -0.071 120.131 120.200 0.004 0.000 2.110 273 E HA -0.199 4.150 4.350 -0.002 0.000 0.193 273 E C 2.155 178.650 176.600 -0.174 0.000 0.988 273 E CA 1.777 58.107 56.400 -0.117 0.000 0.804 273 E CB -0.453 29.217 29.700 -0.049 0.000 0.745 273 E HN 0.433 nan 8.360 nan 0.000 0.458 274 T N -2.161 112.327 114.554 -0.109 0.000 3.155 274 T HA -0.016 4.333 4.350 -0.002 0.000 0.264 274 T C 1.280 175.920 174.700 -0.099 0.000 1.160 274 T CA 0.731 62.778 62.100 -0.087 0.000 1.075 274 T CB -0.090 68.752 68.868 -0.044 0.000 0.921 274 T HN 0.088 nan 8.240 nan 0.000 0.533 275 K N -0.080 120.217 120.400 -0.172 0.000 2.380 275 K HA 0.382 4.701 4.320 -0.002 0.000 0.198 275 K C 0.270 176.807 176.600 -0.104 0.000 1.070 275 K CA -0.138 56.090 56.287 -0.097 0.000 1.040 275 K CB 0.582 33.044 32.500 -0.062 0.000 0.903 275 K HN 0.404 nan 8.250 nan 0.000 0.549 276 I N 3.477 123.813 120.570 -0.390 0.000 2.496 276 I HA 0.088 4.257 4.170 -0.002 0.000 0.285 276 I C -1.895 174.035 176.117 -0.312 0.000 1.080 276 I CA -1.999 58.949 61.300 -0.588 0.000 1.404 276 I CB 0.385 37.864 38.000 -0.868 0.000 1.403 276 I HN -0.109 nan 8.210 nan 0.000 0.539 277 P HA 0.000 nan 4.420 nan 0.000 0.216 277 P CA 0.000 63.073 63.100 -0.046 0.000 0.800 277 P CB 0.000 31.752 31.700 0.087 0.000 0.726