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 3hrd_1_E DATA FIRST_RESID 2 DATA SEQUENCE GKDYQVLGKN KVKVDSLEKV MGTAKFAADY SFPDMLYAGV FRSTVPHARI DATA SEQUENCE VSLDLSKARA IDGVEAVLDY HAIPGKNRFG IIIKDEPCLV DDKVRRYGDA DATA SEQUENCE IAVVAAQTPD LVQEALDAIT IEYEELEGIF TMERALEEDS PAIHGDTNIH DATA SEQUENCE QVKHLEYGDV DAAFKQCDIV VEDTYSTHRL THMFIEPDAG VSYYDNEGML DATA SEQUENCE TVVVSTQNPH YDRGEVAGML ALPNSKVRII QATTGGGFGG KLDLSVQCHC DATA SEQUENCE ALLTYHTKKP VKMVRSREES TTVSSKRHPM TMHCKTGATK DGRLQAVQVE DATA SEQUENCE MFGDTGAYAS YGPAVITRAT VHCMGPYVVP NVRVDAKFVY TNNPMSGAFR DATA SEQUENCE GFGVPQASVC HEGQMNALAK ALGMDPIDIR ILNAHQVGAK LATGQVLENS DATA SEQUENCE VGLIETLEKA REKAVEVMGY 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.856 174.900 -0.073 0.000 0.946 2 G CA 0.000 45.085 45.100 -0.025 0.000 0.502 3 K N 1.245 121.561 120.400 -0.139 0.000 3.125 3 K HA -0.188 4.132 4.320 -0.000 0.000 0.268 3 K C 0.233 176.513 176.600 -0.534 0.000 1.078 3 K CA 0.869 56.979 56.287 -0.296 0.000 0.775 3 K CB -0.991 31.344 32.500 -0.274 0.000 1.253 3 K HN 0.960 nan 8.250 nan 0.000 0.486 4 D N 0.331 120.557 120.400 -0.291 0.000 4.969 4 D HA -0.195 4.445 4.640 -0.000 0.000 0.168 4 D C -0.822 175.283 176.300 -0.325 0.000 1.078 4 D CA 1.474 55.343 54.000 -0.218 0.000 0.693 4 D CB 0.159 40.885 40.800 -0.124 0.000 1.245 4 D HN 0.216 nan 8.370 nan 0.000 0.682 5 Y N 1.646 121.946 120.300 0.000 0.000 2.468 5 Y HA 0.226 4.776 4.550 -0.000 0.000 0.342 5 Y C 1.222 177.122 175.900 0.000 0.000 1.021 5 Y CA -0.832 57.268 58.100 0.000 0.000 1.079 5 Y CB 1.683 40.143 38.460 0.000 0.000 1.226 5 Y HN 0.436 nan 8.280 nan 0.000 0.460 6 Q N 0.906 120.824 119.800 0.195 0.000 2.016 6 Q HA -0.087 4.253 4.340 -0.000 0.000 0.200 6 Q C 0.806 176.854 176.000 0.079 0.000 0.978 6 Q CA 2.724 58.588 55.803 0.101 0.000 0.833 6 Q CB 0.178 28.961 28.738 0.076 0.000 0.895 6 Q HN 0.710 nan 8.270 nan 0.000 0.427 7 V N -3.053 116.903 119.914 0.071 0.000 3.431 7 V HA 0.249 4.369 4.120 -0.000 0.000 0.255 7 V C 0.775 176.869 176.094 0.001 0.000 1.403 7 V CA -0.511 61.807 62.300 0.029 0.000 1.101 7 V CB -0.109 31.720 31.823 0.009 0.000 0.891 7 V HN 0.077 nan 8.190 nan 0.000 0.446 8 L N 2.701 123.896 121.223 -0.046 0.000 2.529 8 L HA 0.503 4.843 4.340 -0.000 0.000 0.287 8 L C 1.645 178.472 176.870 -0.072 0.000 1.241 8 L CA 2.476 57.216 54.840 -0.167 0.000 0.857 8 L CB 0.306 42.036 42.059 -0.548 0.000 1.113 8 L HN 0.661 nan 8.230 nan 0.000 0.504 9 G N 1.886 110.641 108.800 -0.076 0.000 2.550 9 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.233 9 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.233 9 G C 0.641 175.543 174.900 0.002 0.000 1.170 9 G CA 0.343 45.434 45.100 -0.015 0.000 0.693 9 G HN 0.580 nan 8.290 nan 0.000 0.512 10 K N 1.279 121.685 120.400 0.009 0.000 2.518 10 K HA 0.119 4.439 4.320 -0.000 0.000 0.276 10 K C -0.076 176.526 176.600 0.003 0.000 0.974 10 K CA 0.313 56.608 56.287 0.012 0.000 0.986 10 K CB 0.133 32.642 32.500 0.016 0.000 0.901 10 K HN 0.306 nan 8.250 nan 0.000 0.497 11 N N 3.588 122.292 118.700 0.007 0.000 3.298 11 N HA 0.026 4.765 4.740 -0.000 0.000 0.292 11 N C -0.642 174.870 175.510 0.004 0.000 1.271 11 N CA 0.122 53.175 53.050 0.005 0.000 1.184 11 N CB 0.389 38.880 38.487 0.008 0.000 1.452 11 N HN 0.185 nan 8.380 nan 0.000 0.534 12 K N 0.572 120.973 120.400 0.001 0.000 2.326 12 K HA 0.184 4.503 4.320 -0.000 0.000 0.275 12 K C 0.328 176.928 176.600 0.001 0.000 1.018 12 K CA -0.462 55.826 56.287 0.001 0.000 0.962 12 K CB 1.510 34.008 32.500 -0.003 0.000 0.953 12 K HN 0.004 nan 8.250 nan 0.000 0.475 13 V N 4.189 124.104 119.914 0.002 0.000 2.557 13 V HA -0.079 4.040 4.120 -0.000 0.000 0.301 13 V C 0.952 177.046 176.094 0.000 0.000 1.026 13 V CA 0.218 62.519 62.300 0.003 0.000 1.137 13 V CB -0.260 31.566 31.823 0.004 0.000 0.917 13 V HN 0.571 nan 8.190 nan 0.000 0.484 14 K N 2.928 123.329 120.400 0.001 0.000 2.469 14 K HA 0.031 4.351 4.320 -0.000 0.000 0.274 14 K C 1.282 177.878 176.600 -0.006 0.000 0.983 14 K CA 0.187 56.472 56.287 -0.003 0.000 0.974 14 K CB 0.642 33.141 32.500 -0.001 0.000 0.913 14 K HN 0.673 nan 8.250 nan 0.000 0.493 15 V N -0.895 119.013 119.914 -0.010 0.000 2.913 15 V HA -0.153 3.967 4.120 -0.000 0.000 0.260 15 V C 0.928 177.013 176.094 -0.015 0.000 1.098 15 V CA 1.825 64.118 62.300 -0.012 0.000 1.121 15 V CB -0.577 31.238 31.823 -0.014 0.000 0.714 15 V HN 0.899 nan 8.190 nan 0.000 0.487 16 D N -1.386 119.003 120.400 -0.017 0.000 2.513 16 D HA 0.167 4.807 4.640 -0.000 0.000 0.222 16 D C 1.588 177.877 176.300 -0.017 0.000 1.210 16 D CA 0.533 54.517 54.000 -0.026 0.000 0.825 16 D CB 0.457 41.233 40.800 -0.040 0.000 1.037 16 D HN 0.392 nan 8.370 nan 0.000 0.506 17 S N 0.476 116.173 115.700 -0.005 0.000 2.395 17 S HA -0.038 4.432 4.470 -0.000 0.000 0.225 17 S C 1.687 176.291 174.600 0.007 0.000 1.027 17 S CA 0.167 58.372 58.200 0.007 0.000 0.965 17 S CB -0.112 63.095 63.200 0.011 0.000 0.812 17 S HN 0.228 nan 8.310 nan 0.000 0.482 18 L N 3.271 124.495 121.223 0.001 0.000 1.990 18 L HA -0.189 4.151 4.340 -0.000 0.000 0.213 18 L C 2.425 179.295 176.870 -0.001 0.000 1.072 18 L CA 2.113 56.953 54.840 0.000 0.000 0.755 18 L CB -0.836 41.221 42.059 -0.004 0.000 0.889 18 L HN 0.375 nan 8.230 nan 0.000 0.432 19 E N -0.478 119.716 120.200 -0.010 0.000 2.268 19 E HA -0.238 4.111 4.350 -0.000 0.000 0.195 19 E C 1.894 178.494 176.600 -0.000 0.000 0.995 19 E CA 1.198 57.588 56.400 -0.016 0.000 0.836 19 E CB -0.376 29.300 29.700 -0.040 0.000 0.763 19 E HN 0.605 nan 8.360 nan 0.000 0.491 20 K N 0.913 121.321 120.400 0.015 0.000 2.116 20 K HA -0.025 4.294 4.320 -0.000 0.000 0.203 20 K C 2.344 178.981 176.600 0.062 0.000 1.052 20 K CA 1.313 57.637 56.287 0.061 0.000 0.952 20 K CB 0.009 32.554 32.500 0.075 0.000 0.729 20 K HN 0.171 nan 8.250 nan 0.000 0.446 21 V N -1.595 118.342 119.914 0.039 0.000 3.129 21 V HA 0.004 4.124 4.120 -0.000 0.000 0.259 21 V C 1.644 177.752 176.094 0.024 0.000 1.116 21 V CA 0.878 63.197 62.300 0.032 0.000 1.127 21 V CB -0.147 31.691 31.823 0.024 0.000 0.742 21 V HN 0.145 nan 8.190 nan 0.000 0.474 22 M N 0.761 120.373 119.600 0.019 0.000 2.509 22 M HA 0.385 4.864 4.480 -0.000 0.000 0.250 22 M C 1.885 178.193 176.300 0.013 0.000 1.132 22 M CA 0.985 56.291 55.300 0.011 0.000 1.080 22 M CB -0.488 32.113 32.600 0.003 0.000 1.408 22 M HN 0.723 nan 8.290 nan 0.000 0.484 23 G N 0.893 109.709 108.800 0.026 0.000 2.159 23 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.256 23 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.256 23 G C 0.938 175.848 174.900 0.016 0.000 0.977 23 G CA 1.050 46.170 45.100 0.034 0.000 0.652 23 G HN 0.495 nan 8.290 nan 0.000 0.531 24 T N -1.877 112.675 114.554 -0.004 0.000 3.043 24 T HA 0.568 4.918 4.350 -0.000 0.000 0.263 24 T C 1.545 176.210 174.700 -0.058 0.000 1.094 24 T CA 1.397 63.478 62.100 -0.033 0.000 1.127 24 T CB 0.144 68.990 68.868 -0.036 0.000 0.905 24 T HN 1.729 nan 8.240 nan 0.000 0.490 25 A N 1.779 124.571 122.820 -0.047 0.000 2.546 25 A HA 0.341 4.661 4.320 -0.000 0.000 0.243 25 A C 0.179 177.681 177.584 -0.137 0.000 1.063 25 A CA -0.027 51.939 52.037 -0.118 0.000 0.757 25 A CB -0.056 18.862 19.000 -0.137 0.000 0.991 25 A HN 0.538 nan 8.150 nan 0.000 0.503 26 K N 2.318 122.573 120.400 -0.242 0.000 2.339 26 K HA 0.443 4.763 4.320 -0.000 0.000 0.264 26 K C -1.304 175.182 176.600 -0.191 0.000 0.986 26 K CA -0.001 56.129 56.287 -0.261 0.000 0.866 26 K CB 1.095 33.227 32.500 -0.612 0.000 1.103 26 K HN 0.608 nan 8.250 nan 0.000 0.441 27 F N 0.720 120.668 119.950 -0.004 0.000 2.370 27 F HA 0.174 4.701 4.527 -0.000 0.000 0.324 27 F C 1.770 177.691 175.800 0.201 0.000 1.116 27 F CA -0.187 57.866 58.000 0.088 0.000 1.123 27 F CB 0.846 39.869 39.000 0.039 0.000 1.238 27 F HN 0.634 nan 8.300 nan 0.000 0.536 28 A N 1.811 124.859 122.820 0.381 0.000 1.909 28 A HA -0.327 3.993 4.320 -0.000 0.000 0.221 28 A C 2.177 179.961 177.584 0.333 0.000 1.223 28 A CA 2.636 54.871 52.037 0.331 0.000 0.658 28 A CB -1.603 17.492 19.000 0.159 0.000 0.831 28 A HN 0.895 nan 8.150 nan 0.000 0.462 29 A N -1.128 121.832 122.820 0.232 0.000 2.178 29 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 29 A C 1.418 179.083 177.584 0.135 0.000 1.157 29 A CA 1.557 53.695 52.037 0.168 0.000 0.689 29 A CB -0.435 18.637 19.000 0.120 0.000 0.787 29 A HN 0.545 nan 8.150 nan 0.000 0.465 30 D N -1.672 118.805 120.400 0.129 0.000 2.349 30 D HA 0.056 4.696 4.640 -0.000 0.000 0.215 30 D C -0.447 175.753 176.300 -0.166 0.000 1.016 30 D CA 0.349 54.335 54.000 -0.024 0.000 0.870 30 D CB -0.045 40.715 40.800 -0.068 0.000 0.917 30 D HN 0.536 nan 8.370 nan 0.000 0.524 31 Y N 0.856 121.104 120.300 -0.087 0.000 2.335 31 Y HA 0.245 4.795 4.550 -0.000 0.000 0.331 31 Y C 0.659 176.340 175.900 -0.365 0.000 1.094 31 Y CA 0.072 58.013 58.100 -0.265 0.000 1.253 31 Y CB 1.207 39.542 38.460 -0.208 0.000 1.203 31 Y HN -0.358 nan 8.280 nan 0.000 0.508 32 S N 3.646 119.071 115.700 -0.458 0.000 2.547 32 S HA 0.702 5.172 4.470 -0.000 0.000 0.281 32 S C -1.473 172.738 174.600 -0.649 0.000 1.118 32 S CA -0.751 57.217 58.200 -0.387 0.000 0.947 32 S CB 0.956 64.052 63.200 -0.174 0.000 1.053 32 S HN 0.382 nan 8.310 nan 0.000 0.482 33 F N 1.384 121.295 119.950 -0.065 0.000 2.603 33 F HA 0.586 5.113 4.527 -0.000 0.000 0.317 33 F C -2.454 173.303 175.800 -0.071 0.000 1.066 33 F CA -2.193 55.748 58.000 -0.099 0.000 0.941 33 F CB 0.798 39.689 39.000 -0.182 0.000 1.291 33 F HN 0.276 nan 8.300 nan 0.000 0.472 34 P HA 0.163 nan 4.420 nan 0.000 0.271 34 P C -0.459 176.880 177.300 0.066 0.000 1.218 34 P CA 0.332 63.480 63.100 0.079 0.000 0.780 34 P CB 0.387 32.124 31.700 0.062 0.000 0.901 35 D N -0.845 119.584 120.400 0.048 0.000 3.039 35 D HA -0.202 4.438 4.640 -0.000 0.000 0.222 35 D C 0.220 176.538 176.300 0.030 0.000 1.179 35 D CA 0.884 54.908 54.000 0.040 0.000 0.880 35 D CB -1.166 39.655 40.800 0.035 0.000 1.115 35 D HN 0.453 nan 8.370 nan 0.000 0.416 36 M N 0.927 120.539 119.600 0.019 0.000 2.246 36 M HA 0.163 4.643 4.480 -0.000 0.000 0.350 36 M C -0.027 176.188 176.300 -0.142 0.000 1.406 36 M CA 0.261 55.536 55.300 -0.041 0.000 1.089 36 M CB 0.411 32.981 32.600 -0.049 0.000 1.782 36 M HN 0.014 nan 8.290 nan 0.000 0.457 37 L N 4.734 125.883 121.223 -0.123 0.000 2.387 37 L HA 0.459 4.799 4.340 -0.000 0.000 0.266 37 L C -1.138 175.587 176.870 -0.241 0.000 1.059 37 L CA -0.955 53.834 54.840 -0.084 0.000 0.801 37 L CB 1.114 43.187 42.059 0.023 0.000 1.223 37 L HN 0.620 nan 8.230 nan 0.000 0.456 38 Y N -0.044 120.296 120.300 0.066 0.000 2.446 38 Y HA 0.660 5.210 4.550 -0.000 0.000 0.338 38 Y C 0.235 176.172 175.900 0.061 0.000 1.055 38 Y CA -0.639 57.501 58.100 0.066 0.000 1.101 38 Y CB 1.981 40.474 38.460 0.056 0.000 1.221 38 Y HN 0.546 nan 8.280 nan 0.000 0.460 39 A N 0.983 123.927 122.820 0.208 0.000 2.413 39 A HA 0.932 5.251 4.320 -0.000 0.000 0.307 39 A C -0.482 177.181 177.584 0.132 0.000 1.087 39 A CA -0.293 51.828 52.037 0.141 0.000 0.750 39 A CB 1.365 20.428 19.000 0.105 0.000 1.296 39 A HN 0.901 nan 8.150 nan 0.000 0.423 40 G N -0.715 108.144 108.800 0.100 0.000 2.660 40 G HA2 0.581 4.541 3.960 -0.000 0.000 0.294 40 G HA3 0.581 4.541 3.960 -0.000 0.000 0.294 40 G C -1.699 173.237 174.900 0.061 0.000 1.369 40 G CA -0.463 44.689 45.100 0.087 0.000 0.912 40 G HN 0.982 nan 8.290 nan 0.000 0.479 41 V N 1.158 121.103 119.914 0.052 0.000 2.417 41 V HA 0.440 4.560 4.120 -0.000 0.000 0.291 41 V C -0.837 175.294 176.094 0.061 0.000 1.024 41 V CA -0.695 61.614 62.300 0.016 0.000 0.861 41 V CB 1.453 33.266 31.823 -0.016 0.000 0.985 41 V HN 0.662 nan 8.190 nan 0.000 0.436 42 F N 6.395 126.322 119.950 -0.039 0.000 2.421 42 F HA 0.587 5.114 4.527 -0.000 0.000 0.358 42 F C 0.541 176.333 175.800 -0.012 0.000 1.115 42 F CA -0.129 57.863 58.000 -0.014 0.000 1.160 42 F CB 0.246 39.243 39.000 -0.006 0.000 1.123 42 F HN 0.452 nan 8.300 nan 0.000 0.508 43 R N 2.614 122.777 120.500 -0.561 0.000 2.856 43 R HA 0.537 4.877 4.340 -0.000 0.000 0.258 43 R C -0.298 175.669 176.300 -0.556 0.000 1.066 43 R CA -0.986 54.867 56.100 -0.412 0.000 1.045 43 R CB 1.452 31.582 30.300 -0.283 0.000 1.178 43 R HN 0.690 nan 8.270 nan 0.000 0.499 44 S N -0.860 114.650 115.700 -0.316 0.000 2.592 44 S HA 0.076 4.546 4.470 -0.000 0.000 0.271 44 S C 0.846 175.179 174.600 -0.446 0.000 1.326 44 S CA -0.346 57.713 58.200 -0.235 0.000 1.024 44 S CB 1.337 64.438 63.200 -0.165 0.000 0.921 44 S HN 0.775 nan 8.310 nan 0.000 0.527 45 T N -2.043 112.387 114.554 -0.207 0.000 3.010 45 T HA 0.286 4.636 4.350 -0.000 0.000 0.257 45 T C 0.596 175.420 174.700 0.206 0.000 1.020 45 T CA 0.232 62.322 62.100 -0.016 0.000 0.938 45 T CB -0.648 68.313 68.868 0.155 0.000 1.049 45 T HN 0.914 nan 8.240 nan 0.000 0.522 46 V N -0.705 119.157 119.914 -0.087 0.000 2.975 46 V HA 0.673 4.793 4.120 -0.000 0.000 0.318 46 V C -2.041 174.066 176.094 0.021 0.000 1.077 46 V CA -2.305 59.947 62.300 -0.081 0.000 1.000 46 V CB 2.055 33.637 31.823 -0.402 0.000 1.066 46 V HN -0.129 nan 8.190 nan 0.000 0.452 47 P HA 0.132 nan 4.420 nan 0.000 0.232 47 P C 0.129 177.469 177.300 0.067 0.000 1.170 47 P CA 0.873 64.063 63.100 0.150 0.000 0.824 47 P CB 0.392 32.286 31.700 0.324 0.000 0.896 48 H N -0.859 118.154 119.070 -0.095 0.000 3.128 48 H HA 0.574 5.130 4.556 -0.000 0.000 0.336 48 H C -1.466 173.788 175.328 -0.122 0.000 1.026 48 H CA -0.515 55.452 56.048 -0.135 0.000 1.376 48 H CB 1.530 31.190 29.762 -0.169 0.000 1.882 48 H HN 0.068 nan 8.280 nan 0.000 0.479 49 A N 4.305 127.107 122.820 -0.030 0.000 2.552 49 A HA 0.546 4.865 4.320 -0.000 0.000 0.308 49 A C -1.757 175.811 177.584 -0.026 0.000 1.114 49 A CA -0.867 51.112 52.037 -0.098 0.000 0.610 49 A CB 1.610 20.550 19.000 -0.099 0.000 1.402 49 A HN 0.613 nan 8.150 nan 0.000 0.563 50 R N -0.046 120.476 120.500 0.036 0.000 2.686 50 R HA 0.681 5.021 4.340 -0.000 0.000 0.283 50 R C -1.599 174.797 176.300 0.161 0.000 0.978 50 R CA -0.692 55.446 56.100 0.064 0.000 0.897 50 R CB 1.271 31.585 30.300 0.023 0.000 1.192 50 R HN 0.636 nan 8.270 nan 0.000 0.457 51 I N 5.146 125.808 120.570 0.154 0.000 2.294 51 I HA 0.050 4.219 4.170 -0.000 0.000 0.295 51 I C 1.169 177.344 176.117 0.098 0.000 1.098 51 I CA -0.263 61.142 61.300 0.174 0.000 1.277 51 I CB 1.445 39.544 38.000 0.166 0.000 1.434 51 I HN 0.530 nan 8.210 nan 0.000 0.498 52 V N 3.904 123.862 119.914 0.074 0.000 2.407 52 V HA -0.093 4.027 4.120 -0.000 0.000 0.245 52 V C 0.973 177.083 176.094 0.026 0.000 1.041 52 V CA 1.245 63.571 62.300 0.043 0.000 1.040 52 V CB 0.102 31.944 31.823 0.032 0.000 0.671 52 V HN 0.766 nan 8.190 nan 0.000 0.455 53 S N -0.639 115.059 115.700 -0.003 0.000 2.572 53 S HA 0.652 5.122 4.470 -0.000 0.000 0.274 53 S C -1.683 172.892 174.600 -0.041 0.000 1.150 53 S CA -0.504 57.687 58.200 -0.015 0.000 0.944 53 S CB 1.604 64.787 63.200 -0.028 0.000 1.071 53 S HN 0.160 nan 8.310 nan 0.000 0.479 54 L N 4.113 125.322 121.223 -0.024 0.000 2.441 54 L HA 0.697 5.037 4.340 -0.000 0.000 0.270 54 L C -1.463 175.367 176.870 -0.066 0.000 0.973 54 L CA -0.147 54.661 54.840 -0.053 0.000 0.842 54 L CB 1.922 43.979 42.059 -0.003 0.000 1.239 54 L HN 0.742 nan 8.230 nan 0.000 0.406 55 D N 3.872 124.206 120.400 -0.109 0.000 2.408 55 D HA 0.464 5.104 4.640 -0.000 0.000 0.243 55 D C 0.074 176.293 176.300 -0.136 0.000 1.075 55 D CA -0.193 53.747 54.000 -0.099 0.000 0.832 55 D CB 1.207 41.958 40.800 -0.082 0.000 1.162 55 D HN 0.594 nan 8.370 nan 0.000 0.515 56 L N 2.672 123.829 121.223 -0.110 0.000 2.858 56 L HA 0.126 4.466 4.340 -0.000 0.000 0.251 56 L C 2.086 178.906 176.870 -0.083 0.000 1.149 56 L CA -0.060 54.709 54.840 -0.118 0.000 0.955 56 L CB 0.089 42.086 42.059 -0.103 0.000 1.289 56 L HN 0.396 nan 8.230 nan 0.000 0.542 57 S N 0.558 116.217 115.700 -0.068 0.000 2.359 57 S HA -0.224 4.246 4.470 -0.000 0.000 0.224 57 S C 1.866 176.438 174.600 -0.046 0.000 1.035 57 S CA 1.153 59.322 58.200 -0.052 0.000 1.018 57 S CB -0.229 62.944 63.200 -0.045 0.000 0.876 57 S HN 0.403 nan 8.310 nan 0.000 0.448 58 K N 1.677 122.047 120.400 -0.049 0.000 2.148 58 K HA 0.151 4.470 4.320 -0.000 0.000 0.204 58 K C 2.571 179.149 176.600 -0.036 0.000 1.050 58 K CA 0.989 57.253 56.287 -0.039 0.000 0.942 58 K CB -0.513 31.964 32.500 -0.038 0.000 0.724 58 K HN 0.497 nan 8.250 nan 0.000 0.446 59 A N 1.847 124.637 122.820 -0.050 0.000 1.845 59 A HA -0.178 4.141 4.320 -0.000 0.000 0.215 59 A C 2.071 179.638 177.584 -0.028 0.000 1.195 59 A CA 1.374 53.386 52.037 -0.042 0.000 0.616 59 A CB -0.462 18.499 19.000 -0.065 0.000 0.832 59 A HN 0.185 nan 8.150 nan 0.000 0.443 60 R N -0.404 120.075 120.500 -0.034 0.000 2.127 60 R HA -0.101 4.239 4.340 -0.000 0.000 0.238 60 R C 2.121 178.410 176.300 -0.017 0.000 1.134 60 R CA 1.135 57.220 56.100 -0.025 0.000 0.975 60 R CB -0.466 29.815 30.300 -0.033 0.000 0.865 60 R HN 0.504 nan 8.270 nan 0.000 0.447 61 A N 0.920 123.728 122.820 -0.019 0.000 2.239 61 A HA 0.022 4.342 4.320 -0.000 0.000 0.209 61 A C 0.844 178.424 177.584 -0.007 0.000 1.171 61 A CA 0.316 52.344 52.037 -0.014 0.000 0.768 61 A CB -0.313 18.677 19.000 -0.016 0.000 0.790 61 A HN 0.131 nan 8.150 nan 0.000 0.478 62 I N 1.039 121.606 120.570 -0.005 0.000 2.471 62 I HA 0.025 4.195 4.170 -0.000 0.000 0.286 62 I C -0.121 176.000 176.117 0.006 0.000 1.079 62 I CA -0.478 60.822 61.300 0.001 0.000 1.398 62 I CB 0.631 38.633 38.000 0.004 0.000 1.403 62 I HN 0.051 nan 8.210 nan 0.000 0.530 63 D N 5.597 126.002 120.400 0.007 0.000 2.363 63 D HA 0.242 4.882 4.640 -0.000 0.000 0.263 63 D C 0.843 177.153 176.300 0.017 0.000 1.258 63 D CA 1.189 55.196 54.000 0.010 0.000 0.907 63 D CB 0.525 41.331 40.800 0.009 0.000 1.107 63 D HN 0.825 nan 8.370 nan 0.000 0.495 64 G N 2.279 111.092 108.800 0.022 0.000 2.421 64 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.188 64 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.188 64 G C 0.014 174.938 174.900 0.040 0.000 1.001 64 G CA -0.032 45.087 45.100 0.033 0.000 0.693 64 G HN 0.521 nan 8.290 nan 0.000 0.479 65 V N 2.519 122.451 119.914 0.030 0.000 2.385 65 V HA 0.415 4.535 4.120 -0.000 0.000 0.269 65 V C 1.053 177.164 176.094 0.027 0.000 1.043 65 V CA -0.233 62.086 62.300 0.032 0.000 0.906 65 V CB 1.543 33.378 31.823 0.020 0.000 0.995 65 V HN 0.284 nan 8.190 nan 0.000 0.467 66 E N 3.356 123.578 120.200 0.037 0.000 2.318 66 E HA 0.326 4.676 4.350 -0.000 0.000 0.193 66 E C 0.557 177.171 176.600 0.023 0.000 0.998 66 E CA 0.637 57.056 56.400 0.032 0.000 0.859 66 E CB 0.833 30.559 29.700 0.043 0.000 0.812 66 E HN 0.757 nan 8.360 nan 0.000 0.492 67 A N -0.080 122.753 122.820 0.022 0.000 2.594 67 A HA 0.539 4.859 4.320 -0.000 0.000 0.296 67 A C -1.443 176.140 177.584 -0.001 0.000 1.056 67 A CA -0.590 51.451 52.037 0.005 0.000 0.693 67 A CB 1.520 20.531 19.000 0.019 0.000 1.278 67 A HN -0.088 nan 8.150 nan 0.000 0.408 68 V N 2.212 122.111 119.914 -0.026 0.000 2.567 68 V HA 0.580 4.700 4.120 -0.000 0.000 0.298 68 V C -0.719 175.346 176.094 -0.048 0.000 1.047 68 V CA -0.205 62.077 62.300 -0.031 0.000 0.880 68 V CB 1.262 33.059 31.823 -0.043 0.000 1.009 68 V HN 0.819 nan 8.190 nan 0.000 0.429 69 L N 3.911 125.113 121.223 -0.035 0.000 2.350 69 L HA 0.844 5.184 4.340 -0.000 0.000 0.260 69 L C -0.860 176.013 176.870 0.005 0.000 1.015 69 L CA -0.769 54.048 54.840 -0.037 0.000 0.821 69 L CB 2.467 44.494 42.059 -0.053 0.000 1.370 69 L HN 0.740 nan 8.230 nan 0.000 0.416 70 D N -1.365 119.050 120.400 0.025 0.000 2.654 70 D HA 0.196 4.835 4.640 -0.000 0.000 0.255 70 D C 0.634 176.976 176.300 0.070 0.000 1.101 70 D CA -0.669 53.381 54.000 0.084 0.000 1.116 70 D CB 0.299 41.172 40.800 0.122 0.000 1.348 70 D HN 0.569 nan 8.370 nan 0.000 0.609 71 Y N -0.836 119.448 120.300 -0.027 0.000 2.241 71 Y HA -0.240 4.310 4.550 -0.000 0.000 0.286 71 Y C 1.901 177.784 175.900 -0.028 0.000 1.166 71 Y CA 1.639 59.716 58.100 -0.039 0.000 1.203 71 Y CB -1.226 37.180 38.460 -0.090 0.000 0.977 71 Y HN 0.380 nan 8.280 nan 0.000 0.529 72 H N 0.797 119.450 119.070 -0.696 0.000 2.426 72 H HA -0.092 4.464 4.556 -0.000 0.000 0.298 72 H C 2.318 177.554 175.328 -0.152 0.000 1.107 72 H CA 1.371 57.118 56.048 -0.502 0.000 1.298 72 H CB -0.514 28.973 29.762 -0.458 0.000 1.377 72 H HN 0.593 nan 8.280 nan 0.000 0.519 73 A N 1.130 123.967 122.820 0.029 0.000 2.172 73 A HA 0.003 4.322 4.320 -0.000 0.000 0.216 73 A C 1.330 179.071 177.584 0.262 0.000 1.154 73 A CA 0.139 52.229 52.037 0.087 0.000 0.701 73 A CB -0.583 18.385 19.000 -0.053 0.000 0.789 73 A HN 0.197 nan 8.150 nan 0.000 0.465 74 I N 1.388 122.059 120.570 0.168 0.000 2.379 74 I HA 0.113 4.283 4.170 -0.000 0.000 0.290 74 I C -0.962 175.218 176.117 0.105 0.000 1.063 74 I CA -1.557 59.832 61.300 0.147 0.000 1.351 74 I CB 1.392 39.483 38.000 0.152 0.000 1.410 74 I HN 0.147 nan 8.210 nan 0.000 0.505 75 P HA 0.010 nan 4.420 nan 0.000 0.224 75 P C 0.807 178.107 177.300 -0.001 0.000 1.157 75 P CA 0.667 63.781 63.100 0.025 0.000 0.799 75 P CB 0.570 32.248 31.700 -0.037 0.000 0.809 76 G N 0.899 109.686 108.800 -0.023 0.000 3.227 76 G HA2 0.322 4.282 3.960 -0.000 0.000 0.171 76 G HA3 0.322 4.282 3.960 -0.000 0.000 0.171 76 G C -0.325 174.577 174.900 0.002 0.000 1.463 76 G CA -0.424 44.667 45.100 -0.015 0.000 1.016 76 G HN 0.260 nan 8.290 nan 0.000 0.594 77 K N -0.752 119.630 120.400 -0.029 0.000 2.098 77 K HA 0.436 4.756 4.320 -0.000 0.000 0.257 77 K C -0.500 176.038 176.600 -0.104 0.000 0.999 77 K CA -0.477 55.744 56.287 -0.110 0.000 0.924 77 K CB 1.296 33.654 32.500 -0.238 0.000 1.028 77 K HN 0.308 nan 8.250 nan 0.000 0.466 78 N N 0.552 119.156 118.700 -0.160 0.000 2.365 78 N HA 0.105 4.844 4.740 -0.000 0.000 0.257 78 N C -1.325 174.067 175.510 -0.196 0.000 1.287 78 N CA -0.341 52.702 53.050 -0.012 0.000 0.882 78 N CB 0.503 39.065 38.487 0.125 0.000 1.250 78 N HN 0.424 nan 8.380 nan 0.000 0.507 79 R N 0.553 120.639 120.500 -0.689 0.000 2.502 79 R HA 0.430 4.770 4.340 -0.000 0.000 0.300 79 R C -1.241 174.506 176.300 -0.922 0.000 0.984 79 R CA -0.301 55.493 56.100 -0.511 0.000 0.882 79 R CB 0.563 30.707 30.300 -0.261 0.000 1.180 79 R HN 0.038 nan 8.270 nan 0.000 0.444 80 F N -0.411 119.523 119.950 -0.025 0.000 2.790 80 F HA 0.816 5.343 4.527 -0.000 0.000 0.337 80 F C 0.576 176.379 175.800 0.006 0.000 1.163 80 F CA -0.908 57.087 58.000 -0.008 0.000 0.997 80 F CB 2.439 41.420 39.000 -0.031 0.000 1.437 80 F HN 0.575 nan 8.300 nan 0.000 0.512 81 G N 0.238 109.207 108.800 0.282 0.000 2.282 81 G HA2 0.229 4.189 3.960 -0.000 0.000 0.274 81 G HA3 0.229 4.189 3.960 -0.000 0.000 0.274 81 G C -0.556 174.394 174.900 0.085 0.000 1.718 81 G CA -0.772 44.411 45.100 0.139 0.000 0.927 81 G HN 0.672 nan 8.290 nan 0.000 0.733 82 I N 0.933 121.414 120.570 -0.149 0.000 2.454 82 I HA 0.075 4.245 4.170 -0.000 0.000 0.254 82 I C 1.779 177.679 176.117 -0.363 0.000 1.156 82 I CA 1.684 62.667 61.300 -0.527 0.000 1.433 82 I CB -0.160 37.343 38.000 -0.827 0.000 1.082 82 I HN 0.598 nan 8.210 nan 0.000 0.432 83 I N -1.394 119.040 120.570 -0.227 0.000 3.990 83 I HA 0.128 4.298 4.170 -0.000 0.000 0.275 83 I C -0.132 175.962 176.117 -0.039 0.000 1.157 83 I CA -0.168 61.050 61.300 -0.138 0.000 1.338 83 I CB 0.704 38.611 38.000 -0.156 0.000 1.588 83 I HN -0.297 nan 8.210 nan 0.000 0.441 84 I N 2.676 123.243 120.570 -0.005 0.000 2.378 84 I HA 0.242 4.412 4.170 -0.000 0.000 0.291 84 I C -0.162 175.966 176.117 0.018 0.000 0.992 84 I CA -0.640 60.677 61.300 0.029 0.000 1.154 84 I CB 1.362 39.412 38.000 0.082 0.000 1.315 84 I HN 0.025 nan 8.210 nan 0.000 0.448 85 K N 5.250 125.653 120.400 0.004 0.000 2.155 85 K HA 0.120 4.439 4.320 -0.000 0.000 0.240 85 K C 0.198 176.785 176.600 -0.021 0.000 1.193 85 K CA -0.019 56.258 56.287 -0.016 0.000 1.104 85 K CB -0.107 32.356 32.500 -0.062 0.000 1.558 85 K HN 0.538 nan 8.250 nan 0.000 0.313 86 D N -0.872 119.529 120.400 0.002 0.000 2.500 86 D HA 0.000 4.640 4.640 -0.000 0.000 0.217 86 D C -0.269 176.112 176.300 0.134 0.000 1.159 86 D CA -0.181 53.829 54.000 0.016 0.000 0.828 86 D CB 0.316 41.006 40.800 -0.184 0.000 1.039 86 D HN 0.209 nan 8.370 nan 0.000 0.512 87 E N 2.353 122.563 120.200 0.016 0.000 2.134 87 E HA 0.319 4.669 4.350 -0.000 0.000 0.278 87 E C -2.406 174.216 176.600 0.036 0.000 0.959 87 E CA -2.022 54.278 56.400 -0.165 0.000 0.783 87 E CB 2.065 31.617 29.700 -0.247 0.000 1.095 87 E HN 0.169 nan 8.360 nan 0.000 0.399 88 P HA 0.023 nan 4.420 nan 0.000 0.278 88 P C 0.243 177.669 177.300 0.211 0.000 1.266 88 P CA -0.425 62.767 63.100 0.153 0.000 0.807 88 P CB 1.466 33.223 31.700 0.095 0.000 1.094 89 C N 1.675 121.165 119.300 0.317 0.000 2.519 89 C HA 0.286 4.746 4.460 -0.000 0.000 0.281 89 C C 0.598 175.759 174.990 0.285 0.000 1.331 89 C CA 0.234 59.367 59.018 0.192 0.000 1.725 89 C CB -1.209 26.648 27.740 0.195 0.000 2.079 89 C HN 0.386 nan 8.230 nan 0.000 0.496 90 L N 1.302 122.666 121.223 0.234 0.000 2.470 90 L HA 0.422 4.762 4.340 -0.000 0.000 0.268 90 L C -0.457 176.490 176.870 0.128 0.000 0.964 90 L CA -0.698 54.256 54.840 0.191 0.000 0.839 90 L CB 1.928 44.104 42.059 0.196 0.000 1.276 90 L HN -0.172 nan 8.230 nan 0.000 0.403 91 V N 3.161 123.134 119.914 0.097 0.000 2.726 91 V HA -0.134 3.986 4.120 -0.000 0.000 0.304 91 V C 0.590 176.591 176.094 -0.154 0.000 1.115 91 V CA 1.161 63.474 62.300 0.023 0.000 1.264 91 V CB 0.198 32.063 31.823 0.071 0.000 0.867 91 V HN 1.016 nan 8.190 nan 0.000 0.498 92 D N 2.117 122.311 120.400 -0.342 0.000 2.871 92 D HA -0.027 4.613 4.640 -0.000 0.000 0.291 92 D C 1.370 177.399 176.300 -0.452 0.000 1.150 92 D CA 0.247 53.715 54.000 -0.886 0.000 0.999 92 D CB -0.274 39.880 40.800 -1.076 0.000 1.452 92 D HN 0.437 nan 8.370 nan 0.000 0.465 93 D N 1.708 121.963 120.400 -0.242 0.000 2.081 93 D HA -0.069 4.571 4.640 -0.000 0.000 0.194 93 D C 0.354 176.611 176.300 -0.071 0.000 0.986 93 D CA 1.959 55.886 54.000 -0.121 0.000 0.837 93 D CB 0.302 41.064 40.800 -0.063 0.000 0.985 93 D HN 0.530 nan 8.370 nan 0.000 0.448 94 K N -2.220 118.159 120.400 -0.036 0.000 2.685 94 K HA 0.336 4.656 4.320 -0.000 0.000 0.290 94 K C -1.405 175.213 176.600 0.030 0.000 1.018 94 K CA -0.883 55.407 56.287 0.004 0.000 0.860 94 K CB 1.112 33.615 32.500 0.005 0.000 1.498 94 K HN -0.191 nan 8.250 nan 0.000 0.390 95 V N 2.147 122.089 119.914 0.046 0.000 2.555 95 V HA 0.212 4.332 4.120 -0.000 0.000 0.286 95 V C 0.730 176.835 176.094 0.019 0.000 1.044 95 V CA -0.071 62.249 62.300 0.034 0.000 1.026 95 V CB 0.600 32.407 31.823 -0.027 0.000 0.981 95 V HN 0.726 nan 8.190 nan 0.000 0.480 96 R N 3.733 124.196 120.500 -0.062 0.000 2.535 96 R HA 0.321 4.661 4.340 -0.000 0.000 0.323 96 R C 0.344 176.490 176.300 -0.255 0.000 0.979 96 R CA -0.221 55.706 56.100 -0.289 0.000 1.120 96 R CB 0.653 30.634 30.300 -0.532 0.000 1.306 96 R HN 0.869 nan 8.270 nan 0.000 0.540 97 R N -1.989 118.473 120.500 -0.063 0.000 2.752 97 R HA 0.175 4.515 4.340 -0.000 0.000 0.277 97 R C -1.748 174.619 176.300 0.112 0.000 1.024 97 R CA -0.922 55.200 56.100 0.036 0.000 0.866 97 R CB 0.424 30.769 30.300 0.075 0.000 1.278 97 R HN -0.112 nan 8.270 nan 0.000 0.473 98 Y N 0.617 120.942 120.300 0.042 0.000 2.304 98 Y HA 0.432 4.982 4.550 -0.000 0.000 0.328 98 Y C 1.178 177.102 175.900 0.039 0.000 1.123 98 Y CA 1.320 59.434 58.100 0.024 0.000 1.218 98 Y CB 1.423 39.900 38.460 0.029 0.000 1.207 98 Y HN 0.988 nan 8.280 nan 0.000 0.495 99 G N 3.450 111.935 108.800 -0.525 0.000 2.143 99 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.249 99 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.249 99 G C -0.206 174.636 174.900 -0.096 0.000 0.981 99 G CA 0.021 44.926 45.100 -0.325 0.000 0.665 99 G HN 0.683 nan 8.290 nan 0.000 0.528 100 D N 0.779 121.152 120.400 -0.046 0.000 2.443 100 D HA 0.490 5.130 4.640 -0.000 0.000 0.239 100 D C 0.939 177.263 176.300 0.040 0.000 1.136 100 D CA 0.913 54.951 54.000 0.063 0.000 0.879 100 D CB 0.925 41.782 40.800 0.096 0.000 1.195 100 D HN 0.751 nan 8.370 nan 0.000 0.443 101 A N 3.691 126.568 122.820 0.095 0.000 2.395 101 A HA 0.221 4.541 4.320 -0.000 0.000 0.286 101 A C 1.256 178.907 177.584 0.111 0.000 1.193 101 A CA -0.172 51.924 52.037 0.098 0.000 0.852 101 A CB -0.099 19.024 19.000 0.206 0.000 1.118 101 A HN 0.659 nan 8.150 nan 0.000 0.524 102 I N 1.313 121.966 120.570 0.138 0.000 2.947 102 I HA 0.254 4.424 4.170 -0.000 0.000 0.263 102 I C 1.203 177.437 176.117 0.195 0.000 1.130 102 I CA 1.032 62.463 61.300 0.218 0.000 1.448 102 I CB 0.201 38.428 38.000 0.378 0.000 1.222 102 I HN 0.661 nan 8.210 nan 0.000 0.453 103 A N 0.437 123.376 122.820 0.197 0.000 2.594 103 A HA 0.704 5.024 4.320 -0.000 0.000 0.291 103 A C -1.163 176.434 177.584 0.020 0.000 1.105 103 A CA -0.427 51.665 52.037 0.092 0.000 0.694 103 A CB 1.736 20.771 19.000 0.058 0.000 1.291 103 A HN -0.027 nan 8.150 nan 0.000 0.410 104 V N -1.506 118.388 119.914 -0.033 0.000 2.876 104 V HA 0.918 5.038 4.120 -0.000 0.000 0.312 104 V C -0.738 175.355 176.094 -0.001 0.000 1.085 104 V CA -0.752 61.513 62.300 -0.059 0.000 0.945 104 V CB 1.172 32.906 31.823 -0.149 0.000 1.017 104 V HN 0.910 nan 8.190 nan 0.000 0.428 105 V N 2.073 122.002 119.914 0.025 0.000 2.864 105 V HA 0.976 5.096 4.120 -0.000 0.000 0.314 105 V C 0.255 176.385 176.094 0.060 0.000 1.073 105 V CA -0.057 62.266 62.300 0.038 0.000 0.956 105 V CB 1.910 33.761 31.823 0.047 0.000 1.023 105 V HN 1.496 nan 8.190 nan 0.000 0.435 106 A N 2.375 125.232 122.820 0.062 0.000 2.359 106 A HA 1.009 5.328 4.320 -0.000 0.000 0.303 106 A C -0.454 177.181 177.584 0.085 0.000 1.066 106 A CA 0.005 52.090 52.037 0.081 0.000 0.730 106 A CB 1.650 20.693 19.000 0.072 0.000 1.211 106 A HN 1.630 nan 8.150 nan 0.000 0.439 107 A N 1.314 124.207 122.820 0.121 0.000 2.583 107 A HA 0.654 4.974 4.320 -0.000 0.000 0.289 107 A C 0.260 177.953 177.584 0.180 0.000 1.151 107 A CA -0.441 51.668 52.037 0.119 0.000 0.695 107 A CB 0.608 19.666 19.000 0.097 0.000 1.290 107 A HN 0.753 nan 8.150 nan 0.000 0.419 108 Q N -0.353 119.537 119.800 0.151 0.000 2.224 108 Q HA 0.037 4.377 4.340 -0.000 0.000 0.203 108 Q C 0.490 176.655 176.000 0.274 0.000 0.970 108 Q CA 1.571 57.486 55.803 0.188 0.000 0.865 108 Q CB -0.093 28.712 28.738 0.112 0.000 0.922 108 Q HN 0.868 nan 8.270 nan 0.000 0.445 109 T N -4.879 109.768 114.554 0.155 0.000 2.883 109 T HA 0.299 4.649 4.350 -0.000 0.000 0.301 109 T C -2.571 172.040 174.700 -0.149 0.000 1.158 109 T CA -2.135 59.933 62.100 -0.053 0.000 1.007 109 T CB 1.996 70.827 68.868 -0.062 0.000 1.186 109 T HN -0.338 nan 8.240 nan 0.000 0.499 110 P HA -0.065 nan 4.420 nan 0.000 0.215 110 P C 1.063 178.309 177.300 -0.090 0.000 1.153 110 P CA 1.027 63.980 63.100 -0.245 0.000 0.853 110 P CB 0.066 31.571 31.700 -0.325 0.000 0.788 111 D N -0.715 119.633 120.400 -0.087 0.000 2.117 111 D HA -0.097 4.543 4.640 -0.000 0.000 0.197 111 D C 2.003 178.298 176.300 -0.008 0.000 0.987 111 D CA 1.043 55.021 54.000 -0.036 0.000 0.829 111 D CB -0.567 40.212 40.800 -0.034 0.000 0.961 111 D HN 0.181 nan 8.370 nan 0.000 0.460 112 L N 0.631 121.852 121.223 -0.004 0.000 2.191 112 L HA -0.140 4.200 4.340 -0.000 0.000 0.212 112 L C 2.485 179.375 176.870 0.034 0.000 1.103 112 L CA 0.310 55.162 54.840 0.019 0.000 0.769 112 L CB -0.132 41.945 42.059 0.031 0.000 0.908 112 L HN -0.071 nan 8.230 nan 0.000 0.438 113 V N -0.640 119.297 119.914 0.039 0.000 2.270 113 V HA -0.301 3.819 4.120 -0.000 0.000 0.245 113 V C 2.409 178.535 176.094 0.053 0.000 1.043 113 V CA 1.855 64.191 62.300 0.060 0.000 1.014 113 V CB -0.412 31.458 31.823 0.078 0.000 0.645 113 V HN 0.412 nan 8.190 nan 0.000 0.447 114 Q N 0.270 120.095 119.800 0.041 0.000 2.170 114 Q HA -0.235 4.104 4.340 -0.000 0.000 0.203 114 Q C 2.152 178.179 176.000 0.046 0.000 0.976 114 Q CA 2.169 57.999 55.803 0.046 0.000 0.858 114 Q CB -0.341 28.416 28.738 0.031 0.000 0.907 114 Q HN 0.713 nan 8.270 nan 0.000 0.433 115 E N -1.077 119.142 120.200 0.032 0.000 2.051 115 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 115 E C 1.701 178.319 176.600 0.029 0.000 0.991 115 E CA 0.983 57.400 56.400 0.027 0.000 0.799 115 E CB -0.216 29.494 29.700 0.018 0.000 0.748 115 E HN 0.469 nan 8.360 nan 0.000 0.449 116 A N 0.773 123.610 122.820 0.030 0.000 2.019 116 A HA -0.123 4.196 4.320 -0.000 0.000 0.219 116 A C 2.123 179.723 177.584 0.027 0.000 1.164 116 A CA 0.892 52.940 52.037 0.020 0.000 0.644 116 A CB -0.439 18.575 19.000 0.022 0.000 0.805 116 A HN 0.276 nan 8.150 nan 0.000 0.449 117 L N -0.693 120.571 121.223 0.069 0.000 2.131 117 L HA -0.097 4.243 4.340 -0.000 0.000 0.206 117 L C 1.481 178.444 176.870 0.156 0.000 1.087 117 L CA 1.055 55.980 54.840 0.142 0.000 0.767 117 L CB -0.433 41.730 42.059 0.174 0.000 0.917 117 L HN 0.273 nan 8.230 nan 0.000 0.441 118 D N 0.220 120.680 120.400 0.101 0.000 2.347 118 D HA -0.041 4.599 4.640 -0.000 0.000 0.215 118 D C 1.893 178.225 176.300 0.054 0.000 0.976 118 D CA 0.974 55.030 54.000 0.092 0.000 0.884 118 D CB 0.310 41.149 40.800 0.064 0.000 0.915 118 D HN 0.284 nan 8.370 nan 0.000 0.526 119 A N 0.281 123.113 122.820 0.020 0.000 2.195 119 A HA 0.139 4.458 4.320 -0.000 0.000 0.210 119 A C 1.157 178.704 177.584 -0.062 0.000 1.165 119 A CA -0.166 51.863 52.037 -0.014 0.000 0.806 119 A CB 0.024 19.014 19.000 -0.018 0.000 0.847 119 A HN 0.090 nan 8.150 nan 0.000 0.482 120 I N 1.779 122.281 120.570 -0.113 0.000 2.474 120 I HA 0.223 4.392 4.170 -0.000 0.000 0.287 120 I C 0.619 176.608 176.117 -0.213 0.000 1.048 120 I CA -0.060 61.073 61.300 -0.279 0.000 1.383 120 I CB 1.428 39.015 38.000 -0.688 0.000 1.412 120 I HN 0.277 nan 8.210 nan 0.000 0.531 121 T N 4.732 119.166 114.554 -0.200 0.000 2.932 121 T HA 0.808 5.157 4.350 -0.000 0.000 0.289 121 T C -0.587 174.022 174.700 -0.151 0.000 1.039 121 T CA -0.772 61.262 62.100 -0.111 0.000 1.024 121 T CB 2.505 71.330 68.868 -0.073 0.000 1.090 121 T HN 0.568 nan 8.240 nan 0.000 0.496 122 I N -0.098 120.398 120.570 -0.123 0.000 2.918 122 I HA 0.551 4.721 4.170 -0.000 0.000 0.301 122 I C -1.773 174.146 176.117 -0.330 0.000 1.312 122 I CA -0.729 60.445 61.300 -0.210 0.000 1.007 122 I CB 2.358 40.251 38.000 -0.179 0.000 1.281 122 I HN 0.939 nan 8.210 nan 0.000 0.440 123 E N 4.895 124.897 120.200 -0.330 0.000 2.210 123 E HA 0.460 4.810 4.350 -0.000 0.000 0.266 123 E C -2.018 174.433 176.600 -0.249 0.000 0.883 123 E CA -0.502 55.742 56.400 -0.261 0.000 0.761 123 E CB 1.681 31.323 29.700 -0.096 0.000 1.156 123 E HN 0.511 nan 8.360 nan 0.000 0.412 124 Y N 1.351 121.681 120.300 0.051 0.000 2.528 124 Y HA 0.301 4.851 4.550 -0.000 0.000 0.335 124 Y C 0.291 176.205 175.900 0.023 0.000 1.093 124 Y CA -0.854 57.271 58.100 0.042 0.000 1.134 124 Y CB 1.812 40.302 38.460 0.050 0.000 1.253 124 Y HN 0.485 nan 8.280 nan 0.000 0.478 125 E N 2.070 122.388 120.200 0.198 0.000 3.303 125 E HA 0.156 4.506 4.350 -0.000 0.000 0.215 125 E C -1.083 175.538 176.600 0.035 0.000 1.181 125 E CA -0.271 56.181 56.400 0.085 0.000 0.998 125 E CB 0.264 29.993 29.700 0.048 0.000 1.312 125 E HN 0.683 nan 8.360 nan 0.000 0.412 126 E N 1.964 122.190 120.200 0.043 0.000 2.534 126 E HA -0.036 4.313 4.350 -0.000 0.000 0.264 126 E C 0.123 176.668 176.600 -0.091 0.000 0.981 126 E CA 0.705 57.090 56.400 -0.025 0.000 0.948 126 E CB 0.881 30.587 29.700 0.009 0.000 0.934 126 E HN 0.454 nan 8.360 nan 0.000 0.459 127 L N 1.040 122.149 121.223 -0.190 0.000 2.293 127 L HA 0.316 4.655 4.340 -0.000 0.000 0.264 127 L C 0.494 177.259 176.870 -0.175 0.000 1.029 127 L CA -0.908 53.759 54.840 -0.287 0.000 0.897 127 L CB 0.832 42.461 42.059 -0.717 0.000 1.497 127 L HN 0.517 nan 8.230 nan 0.000 0.495 128 E N 0.767 120.882 120.200 -0.142 0.000 2.029 128 E HA 0.139 4.489 4.350 -0.000 0.000 0.276 128 E C -0.174 176.417 176.600 -0.015 0.000 1.163 128 E CA -0.414 55.957 56.400 -0.048 0.000 0.909 128 E CB 0.796 30.474 29.700 -0.037 0.000 1.046 128 E HN 0.667 nan 8.360 nan 0.000 0.406 129 G N 5.896 114.655 108.800 -0.069 0.000 2.346 129 G HA2 0.168 4.128 3.960 -0.000 0.000 0.275 129 G HA3 0.168 4.128 3.960 -0.000 0.000 0.275 129 G C 0.143 174.579 174.900 -0.773 0.000 1.190 129 G CA -0.392 44.495 45.100 -0.356 0.000 1.015 129 G HN 0.582 nan 8.290 nan 0.000 0.441 130 I N 2.176 122.331 120.570 -0.691 0.000 2.416 130 I HA 0.220 4.389 4.170 -0.000 0.000 0.288 130 I C 0.095 175.746 176.117 -0.777 0.000 1.051 130 I CA -0.219 60.762 61.300 -0.532 0.000 1.375 130 I CB 0.926 38.765 38.000 -0.269 0.000 1.407 130 I HN 0.441 nan 8.210 nan 0.000 0.516 131 F N 2.275 122.214 119.950 -0.020 0.000 2.798 131 F HA 0.106 4.633 4.527 -0.000 0.000 0.328 131 F C 0.972 176.754 175.800 -0.029 0.000 1.098 131 F CA -0.331 57.652 58.000 -0.027 0.000 1.172 131 F CB 0.381 39.365 39.000 -0.026 0.000 1.072 131 F HN 0.382 nan 8.300 nan 0.000 0.555 132 T N -2.743 111.864 114.554 0.089 0.000 2.887 132 T HA 0.403 4.753 4.350 -0.000 0.000 0.288 132 T C 0.951 175.646 174.700 -0.010 0.000 1.021 132 T CA -0.628 61.496 62.100 0.040 0.000 1.000 132 T CB 1.824 70.711 68.868 0.032 0.000 1.034 132 T HN 0.041 nan 8.240 nan 0.000 0.467 133 M N 0.614 120.194 119.600 -0.033 0.000 2.213 133 M HA -0.067 4.412 4.480 -0.000 0.000 0.263 133 M C 1.770 178.013 176.300 -0.095 0.000 1.062 133 M CA 1.502 56.762 55.300 -0.066 0.000 1.105 133 M CB -0.510 32.031 32.600 -0.098 0.000 1.385 133 M HN 0.702 nan 8.290 nan 0.000 0.417 134 E N 0.507 120.651 120.200 -0.094 0.000 2.005 134 E HA -0.214 4.136 4.350 -0.000 0.000 0.198 134 E C 1.896 178.462 176.600 -0.057 0.000 1.010 134 E CA 1.327 57.672 56.400 -0.092 0.000 0.825 134 E CB -0.427 29.234 29.700 -0.065 0.000 0.769 134 E HN 0.200 nan 8.360 nan 0.000 0.456 135 R N 0.923 121.402 120.500 -0.035 0.000 2.170 135 R HA -0.049 4.291 4.340 -0.000 0.000 0.242 135 R C 1.851 178.134 176.300 -0.028 0.000 1.145 135 R CA 1.601 57.686 56.100 -0.025 0.000 0.984 135 R CB -0.761 29.528 30.300 -0.018 0.000 0.869 135 R HN 0.218 nan 8.270 nan 0.000 0.455 136 A N -0.188 122.614 122.820 -0.031 0.000 1.968 136 A HA 0.026 4.346 4.320 -0.000 0.000 0.217 136 A C 2.138 179.723 177.584 0.002 0.000 1.169 136 A CA 1.034 53.061 52.037 -0.016 0.000 0.638 136 A CB -0.288 18.706 19.000 -0.010 0.000 0.812 136 A HN 0.352 nan 8.150 nan 0.000 0.446 137 L N -0.282 120.931 121.223 -0.016 0.000 2.313 137 L HA 0.001 4.340 4.340 -0.000 0.000 0.214 137 L C 0.414 177.285 176.870 0.001 0.000 1.119 137 L CA 0.045 54.882 54.840 -0.005 0.000 0.809 137 L CB -0.291 41.742 42.059 -0.042 0.000 0.933 137 L HN 0.366 nan 8.230 nan 0.000 0.449 138 E N 1.402 121.597 120.200 -0.008 0.000 2.606 138 E HA -0.105 4.245 4.350 -0.000 0.000 0.248 138 E C 0.611 177.216 176.600 0.008 0.000 1.005 138 E CA -0.242 56.156 56.400 -0.003 0.000 0.946 138 E CB 0.422 30.117 29.700 -0.008 0.000 0.928 138 E HN 0.162 nan 8.360 nan 0.000 0.494 139 E N 2.600 122.808 120.200 0.012 0.000 2.501 139 E HA -0.209 4.140 4.350 -0.000 0.000 0.203 139 E C 0.906 177.514 176.600 0.013 0.000 1.072 139 E CA 0.875 57.285 56.400 0.017 0.000 0.885 139 E CB 0.077 29.788 29.700 0.018 0.000 0.813 139 E HN 0.528 nan 8.360 nan 0.000 0.556 140 D N 0.380 120.785 120.400 0.008 0.000 2.277 140 D HA -0.071 4.569 4.640 -0.000 0.000 0.209 140 D C 0.391 176.692 176.300 0.003 0.000 0.970 140 D CA 0.388 54.391 54.000 0.004 0.000 0.874 140 D CB 0.214 41.015 40.800 0.001 0.000 0.982 140 D HN 0.001 nan 8.370 nan 0.000 0.504 141 S N 1.036 116.738 115.700 0.002 0.000 2.563 141 S HA 0.135 4.605 4.470 -0.000 0.000 0.284 141 S C -2.208 172.396 174.600 0.006 0.000 1.331 141 S CA -1.038 57.161 58.200 -0.001 0.000 1.047 141 S CB 0.506 63.702 63.200 -0.006 0.000 0.859 141 S HN 0.135 nan 8.310 nan 0.000 0.514 142 P HA 0.251 nan 4.420 nan 0.000 0.276 142 P C -0.436 176.890 177.300 0.042 0.000 1.253 142 P CA -0.208 62.905 63.100 0.023 0.000 0.766 142 P CB 0.432 32.142 31.700 0.017 0.000 0.845 143 A N 4.723 127.560 122.820 0.027 0.000 2.515 143 A HA 0.062 4.382 4.320 -0.000 0.000 0.263 143 A C 1.539 179.099 177.584 -0.039 0.000 1.096 143 A CA -0.162 51.882 52.037 0.011 0.000 0.769 143 A CB -0.703 18.309 19.000 0.020 0.000 1.040 143 A HN 0.575 nan 8.150 nan 0.000 0.505 144 I N 1.865 122.344 120.570 -0.151 0.000 2.500 144 I HA -0.022 4.148 4.170 -0.000 0.000 0.252 144 I C 0.444 176.194 176.117 -0.611 0.000 1.142 144 I CA 0.784 61.826 61.300 -0.429 0.000 1.451 144 I CB -0.183 37.476 38.000 -0.568 0.000 1.093 144 I HN 0.604 nan 8.210 nan 0.000 0.430 145 H N -0.013 118.897 119.070 -0.267 0.000 2.679 145 H HA 0.378 4.934 4.556 -0.000 0.000 0.360 145 H C 0.521 175.792 175.328 -0.095 0.000 1.105 145 H CA 0.195 56.083 56.048 -0.267 0.000 1.196 145 H CB 1.607 31.018 29.762 -0.585 0.000 1.636 145 H HN 0.237 nan 8.280 nan 0.000 0.531 146 G N 2.967 111.811 108.800 0.074 0.000 2.614 146 G HA2 -0.373 3.586 3.960 -0.000 0.000 0.303 146 G HA3 -0.373 3.586 3.960 -0.000 0.000 0.303 146 G C 0.387 175.317 174.900 0.050 0.000 1.270 146 G CA 1.046 46.185 45.100 0.066 0.000 0.988 146 G HN 0.771 nan 8.290 nan 0.000 0.551 147 D N -1.038 119.399 120.400 0.061 0.000 2.462 147 D HA 0.486 5.126 4.640 -0.000 0.000 0.221 147 D C 0.609 176.947 176.300 0.063 0.000 1.173 147 D CA 0.884 54.914 54.000 0.050 0.000 0.831 147 D CB 0.871 41.695 40.800 0.041 0.000 1.001 147 D HN 0.646 nan 8.370 nan 0.000 0.499 148 T N -1.086 113.524 114.554 0.093 0.000 2.853 148 T HA 0.281 4.631 4.350 -0.000 0.000 0.311 148 T C -0.916 173.887 174.700 0.171 0.000 1.307 148 T CA -0.828 61.339 62.100 0.111 0.000 1.019 148 T CB 1.181 70.117 68.868 0.112 0.000 1.264 148 T HN -0.125 nan 8.240 nan 0.000 0.497 149 N N 2.601 121.399 118.700 0.163 0.000 2.279 149 N HA 0.274 5.014 4.740 -0.000 0.000 0.226 149 N C -0.367 175.279 175.510 0.227 0.000 1.126 149 N CA 0.060 53.247 53.050 0.229 0.000 0.846 149 N CB 0.283 38.849 38.487 0.132 0.000 1.050 149 N HN 0.591 nan 8.380 nan 0.000 0.502 150 I N 0.999 121.691 120.570 0.203 0.000 2.310 150 I HA 0.053 4.223 4.170 -0.000 0.000 0.287 150 I C 1.649 177.863 176.117 0.163 0.000 1.073 150 I CA -0.323 61.070 61.300 0.155 0.000 1.216 150 I CB 0.757 38.830 38.000 0.120 0.000 1.415 150 I HN 0.202 nan 8.210 nan 0.000 0.480 151 H N 5.952 124.968 119.070 -0.089 0.000 2.265 151 H HA 0.077 4.633 4.556 -0.000 0.000 0.305 151 H C 0.238 175.518 175.328 -0.081 0.000 1.054 151 H CA 0.867 56.762 56.048 -0.256 0.000 1.296 151 H CB 0.707 30.065 29.762 -0.675 0.000 1.395 151 H HN 0.452 nan 8.280 nan 0.000 0.502 152 Q N 0.723 120.355 119.800 -0.281 0.000 2.387 152 Q HA 0.461 4.801 4.340 -0.000 0.000 0.273 152 Q C -1.232 174.689 176.000 -0.131 0.000 1.089 152 Q CA -0.906 54.686 55.803 -0.352 0.000 0.824 152 Q CB 3.005 31.373 28.738 -0.617 0.000 1.367 152 Q HN 0.248 nan 8.270 nan 0.000 0.443 153 V N 2.221 122.063 119.914 -0.120 0.000 2.577 153 V HA 0.402 4.521 4.120 -0.000 0.000 0.294 153 V C -0.714 175.347 176.094 -0.055 0.000 1.052 153 V CA -0.870 61.405 62.300 -0.041 0.000 0.891 153 V CB 1.897 33.726 31.823 0.010 0.000 1.017 153 V HN 0.517 nan 8.190 nan 0.000 0.436 154 K N 2.208 122.576 120.400 -0.053 0.000 2.328 154 K HA 0.727 5.046 4.320 -0.000 0.000 0.246 154 K C -1.192 175.442 176.600 0.057 0.000 0.955 154 K CA -0.931 55.334 56.287 -0.037 0.000 0.817 154 K CB 2.673 35.108 32.500 -0.109 0.000 1.208 154 K HN 0.869 nan 8.250 nan 0.000 0.432 155 H N 0.773 119.818 119.070 -0.042 0.000 3.096 155 H HA 0.398 4.954 4.556 -0.000 0.000 0.335 155 H C -1.827 173.493 175.328 -0.014 0.000 0.990 155 H CA -0.502 55.535 56.048 -0.019 0.000 1.393 155 H CB 0.735 30.494 29.762 -0.005 0.000 1.742 155 H HN 0.478 nan 8.280 nan 0.000 0.501 156 L N 4.097 125.020 121.223 -0.499 0.000 2.296 156 L HA 0.556 4.896 4.340 -0.000 0.000 0.286 156 L C -0.923 175.657 176.870 -0.483 0.000 1.023 156 L CA -0.716 53.897 54.840 -0.379 0.000 0.812 156 L CB 1.094 43.038 42.059 -0.192 0.000 1.223 156 L HN 0.710 nan 8.230 nan 0.000 0.421 157 E N 4.033 124.055 120.200 -0.297 0.000 2.220 157 E HA 0.275 4.625 4.350 -0.000 0.000 0.256 157 E C -2.108 174.521 176.600 0.048 0.000 0.881 157 E CA -0.370 55.958 56.400 -0.121 0.000 0.766 157 E CB 1.066 30.745 29.700 -0.035 0.000 1.187 157 E HN 0.450 nan 8.360 nan 0.000 0.419 158 Y N 4.958 125.210 120.300 -0.080 0.000 2.331 158 Y HA 0.589 5.139 4.550 -0.000 0.000 0.334 158 Y C 0.770 176.642 175.900 -0.045 0.000 0.960 158 Y CA 0.240 58.303 58.100 -0.062 0.000 1.130 158 Y CB 1.110 39.528 38.460 -0.070 0.000 1.164 158 Y HN 0.729 nan 8.280 nan 0.000 0.458 159 G N 4.682 113.233 108.800 -0.414 0.000 2.583 159 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.292 159 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.292 159 G C -0.725 174.073 174.900 -0.170 0.000 1.203 159 G CA 0.509 45.376 45.100 -0.389 0.000 0.987 159 G HN 0.874 nan 8.290 nan 0.000 0.554 160 D N 0.121 120.433 120.400 -0.146 0.000 2.323 160 D HA 0.378 5.018 4.640 -0.000 0.000 0.242 160 D C 1.513 177.779 176.300 -0.056 0.000 1.347 160 D CA 0.304 54.265 54.000 -0.064 0.000 0.988 160 D CB 1.036 41.806 40.800 -0.050 0.000 1.314 160 D HN 0.943 nan 8.370 nan 0.000 0.564 161 V N 0.900 120.805 119.914 -0.016 0.000 2.548 161 V HA -0.040 4.080 4.120 -0.000 0.000 0.249 161 V C 1.472 177.659 176.094 0.155 0.000 1.055 161 V CA 1.113 63.396 62.300 -0.027 0.000 1.065 161 V CB -0.171 31.689 31.823 0.062 0.000 0.681 161 V HN 0.302 nan 8.190 nan 0.000 0.462 162 D N 1.306 121.813 120.400 0.179 0.000 2.221 162 D HA -0.076 4.564 4.640 -0.000 0.000 0.204 162 D C 2.111 178.502 176.300 0.152 0.000 0.982 162 D CA 1.811 55.930 54.000 0.199 0.000 0.857 162 D CB 0.130 40.999 40.800 0.114 0.000 0.934 162 D HN 0.641 nan 8.370 nan 0.000 0.475 163 A N 1.114 123.982 122.820 0.079 0.000 1.859 163 A HA 0.231 4.551 4.320 -0.000 0.000 0.212 163 A C 2.342 179.946 177.584 0.032 0.000 1.238 163 A CA 1.315 53.379 52.037 0.044 0.000 0.613 163 A CB -0.832 18.171 19.000 0.005 0.000 0.904 163 A HN 0.159 nan 8.150 nan 0.000 0.457 164 A N -0.875 121.922 122.820 -0.039 0.000 1.971 164 A HA -0.184 4.136 4.320 -0.000 0.000 0.222 164 A C 1.664 179.204 177.584 -0.073 0.000 1.182 164 A CA 1.758 53.733 52.037 -0.103 0.000 0.649 164 A CB -0.975 17.896 19.000 -0.214 0.000 0.818 164 A HN 0.462 nan 8.150 nan 0.000 0.458 165 F N -0.201 119.754 119.950 0.008 0.000 2.724 165 F HA -0.010 4.517 4.527 -0.000 0.000 0.297 165 F C 1.773 177.578 175.800 0.009 0.000 1.200 165 F CA 1.222 59.230 58.000 0.013 0.000 1.468 165 F CB -0.081 38.929 39.000 0.017 0.000 1.116 165 F HN 0.276 nan 8.300 nan 0.000 0.599 166 K N -1.268 119.222 120.400 0.149 0.000 2.412 166 K HA 0.120 4.440 4.320 -0.000 0.000 0.202 166 K C 1.242 177.875 176.600 0.055 0.000 1.102 166 K CA 0.035 56.378 56.287 0.094 0.000 1.027 166 K CB 0.442 32.985 32.500 0.071 0.000 0.931 166 K HN 0.038 nan 8.250 nan 0.000 0.557 167 Q N 0.114 119.936 119.800 0.036 0.000 2.247 167 Q HA 0.142 4.482 4.340 -0.000 0.000 0.204 167 Q C -0.064 175.946 176.000 0.016 0.000 0.872 167 Q CA 0.180 55.991 55.803 0.014 0.000 0.951 167 Q CB 0.446 29.179 28.738 -0.008 0.000 1.099 167 Q HN 0.189 nan 8.270 nan 0.000 0.501 168 C N 1.247 120.571 119.300 0.039 0.000 2.350 168 C HA 0.311 4.771 4.460 -0.000 0.000 0.348 168 C C 1.421 176.441 174.990 0.049 0.000 1.260 168 C CA -0.790 58.255 59.018 0.044 0.000 1.966 168 C CB 0.897 28.684 27.740 0.078 0.000 2.380 168 C HN 0.385 nan 8.230 nan 0.000 0.535 169 D N 0.670 121.091 120.400 0.036 0.000 2.354 169 D HA 0.150 4.790 4.640 -0.000 0.000 0.209 169 D C 0.027 176.349 176.300 0.037 0.000 1.015 169 D CA 0.832 54.851 54.000 0.031 0.000 0.867 169 D CB 0.510 41.323 40.800 0.020 0.000 0.933 169 D HN 0.490 nan 8.370 nan 0.000 0.520 170 I N 0.214 120.812 120.570 0.048 0.000 2.752 170 I HA 0.267 4.437 4.170 -0.000 0.000 0.295 170 I C -1.815 174.353 176.117 0.086 0.000 1.219 170 I CA -0.891 60.442 61.300 0.054 0.000 1.030 170 I CB 2.432 40.456 38.000 0.040 0.000 1.259 170 I HN -0.374 nan 8.210 nan 0.000 0.423 171 V N 7.088 127.058 119.914 0.092 0.000 2.655 171 V HA 0.546 4.666 4.120 -0.000 0.000 0.301 171 V C -0.871 175.280 176.094 0.096 0.000 1.082 171 V CA -0.663 61.718 62.300 0.135 0.000 0.899 171 V CB 1.908 33.825 31.823 0.157 0.000 1.014 171 V HN 0.666 nan 8.190 nan 0.000 0.429 172 V N 1.608 121.590 119.914 0.114 0.000 2.513 172 V HA 0.816 4.936 4.120 -0.000 0.000 0.299 172 V C -0.519 175.635 176.094 0.100 0.000 1.035 172 V CA -0.448 61.906 62.300 0.090 0.000 0.889 172 V CB 1.840 33.719 31.823 0.094 0.000 0.988 172 V HN 0.905 nan 8.190 nan 0.000 0.440 173 E N 3.159 123.395 120.200 0.060 0.000 2.238 173 E HA 0.738 5.088 4.350 -0.000 0.000 0.267 173 E C -1.583 175.031 176.600 0.022 0.000 0.887 173 E CA -0.762 55.669 56.400 0.051 0.000 0.769 173 E CB 2.423 32.126 29.700 0.005 0.000 1.187 173 E HN 0.865 nan 8.360 nan 0.000 0.416 174 D N 0.783 121.193 120.400 0.017 0.000 2.685 174 D HA 0.180 4.820 4.640 -0.000 0.000 0.236 174 D C -1.253 174.954 176.300 -0.154 0.000 1.233 174 D CA -0.456 53.466 54.000 -0.130 0.000 0.760 174 D CB 2.470 43.096 40.800 -0.291 0.000 1.410 174 D HN 0.214 nan 8.370 nan 0.000 0.439 175 T N 1.513 115.947 114.554 -0.200 0.000 2.771 175 T HA 0.509 4.859 4.350 -0.000 0.000 0.281 175 T C -0.656 173.869 174.700 -0.292 0.000 0.982 175 T CA -0.316 61.749 62.100 -0.057 0.000 0.978 175 T CB 0.397 69.356 68.868 0.152 0.000 0.930 175 T HN 0.113 nan 8.240 nan 0.000 0.447 176 Y N 0.914 121.229 120.300 0.026 0.000 2.528 176 Y HA 0.664 5.214 4.550 -0.000 0.000 0.335 176 Y C 0.628 176.522 175.900 -0.010 0.000 1.093 176 Y CA -0.804 57.300 58.100 0.008 0.000 1.134 176 Y CB 2.121 40.583 38.460 0.003 0.000 1.253 176 Y HN 0.561 nan 8.280 nan 0.000 0.478 177 S N 0.796 116.595 115.700 0.165 0.000 2.566 177 S HA 0.558 5.028 4.470 -0.000 0.000 0.273 177 S C -1.173 173.489 174.600 0.104 0.000 1.157 177 S CA -0.720 57.538 58.200 0.096 0.000 0.938 177 S CB 0.668 63.904 63.200 0.059 0.000 1.087 177 S HN 0.741 nan 8.310 nan 0.000 0.474 178 T N 2.080 116.687 114.554 0.088 0.000 2.856 178 T HA 0.657 5.007 4.350 -0.000 0.000 0.283 178 T C 0.202 174.969 174.700 0.112 0.000 1.008 178 T CA -0.785 61.382 62.100 0.112 0.000 0.997 178 T CB 0.910 69.789 68.868 0.018 0.000 0.992 178 T HN 0.775 nan 8.240 nan 0.000 0.454 179 H N 1.959 121.008 119.070 -0.035 0.000 2.294 179 H HA 0.510 5.066 4.556 -0.000 0.000 0.318 179 H C -0.160 175.142 175.328 -0.043 0.000 1.644 179 H CA -1.055 54.970 56.048 -0.037 0.000 1.466 179 H CB 0.406 30.144 29.762 -0.039 0.000 1.735 179 H HN 0.726 nan 8.280 nan 0.000 0.676 180 R N 0.301 120.782 120.500 -0.032 0.000 2.294 180 R HA 0.468 4.808 4.340 -0.000 0.000 0.319 180 R C -1.308 174.927 176.300 -0.109 0.000 0.984 180 R CA -0.591 55.458 56.100 -0.085 0.000 0.861 180 R CB 0.384 30.680 30.300 -0.008 0.000 1.104 180 R HN 0.400 nan 8.270 nan 0.000 0.451 181 L N 1.415 122.558 121.223 -0.134 0.000 2.327 181 L HA 0.537 4.877 4.340 -0.000 0.000 0.258 181 L C -0.123 176.819 176.870 0.120 0.000 1.024 181 L CA -0.655 54.152 54.840 -0.055 0.000 0.825 181 L CB 2.194 44.111 42.059 -0.236 0.000 1.386 181 L HN 0.520 nan 8.230 nan 0.000 0.417 182 T N -2.124 112.514 114.554 0.140 0.000 2.848 182 T HA 0.391 4.741 4.350 -0.000 0.000 0.285 182 T C 0.735 175.315 174.700 -0.201 0.000 0.995 182 T CA -0.298 61.782 62.100 -0.033 0.000 0.970 182 T CB 0.517 69.361 68.868 -0.041 0.000 0.976 182 T HN 0.673 nan 8.240 nan 0.000 0.441 183 H N 3.717 122.414 119.070 -0.620 0.000 2.362 183 H HA -0.111 4.445 4.556 -0.000 0.000 0.294 183 H C 1.495 176.515 175.328 -0.513 0.000 1.113 183 H CA 1.442 56.970 56.048 -0.867 0.000 1.253 183 H CB -0.271 29.105 29.762 -0.643 0.000 1.363 183 H HN 0.562 nan 8.280 nan 0.000 0.494 184 M N 0.010 119.295 119.600 -0.525 0.000 2.253 184 M HA -0.164 4.316 4.480 -0.000 0.000 0.195 184 M C -1.008 175.105 176.300 -0.311 0.000 0.512 184 M CA -0.050 54.983 55.300 -0.445 0.000 0.442 184 M CB -1.670 30.810 32.600 -0.201 0.000 1.189 184 M HN 0.254 nan 8.290 nan 0.000 0.923 185 F N -0.718 119.329 119.950 0.162 0.000 2.450 185 F HA 0.359 4.886 4.527 -0.000 0.000 0.339 185 F C 1.379 177.249 175.800 0.117 0.000 1.146 185 F CA -1.225 56.923 58.000 0.247 0.000 1.267 185 F CB 0.076 39.204 39.000 0.213 0.000 1.178 185 F HN 0.107 nan 8.300 nan 0.000 0.585 186 I N -0.268 120.488 120.570 0.309 0.000 2.546 186 I HA -0.098 4.072 4.170 -0.000 0.000 0.255 186 I C 1.029 177.229 176.117 0.139 0.000 1.163 186 I CA 0.922 62.316 61.300 0.157 0.000 1.457 186 I CB -1.265 36.784 38.000 0.083 0.000 1.092 186 I HN 0.762 nan 8.210 nan 0.000 0.434 187 E N 3.261 123.566 120.200 0.174 0.000 2.130 187 E HA 0.243 4.593 4.350 -0.000 0.000 0.284 187 E C -2.364 174.349 176.600 0.188 0.000 1.018 187 E CA -2.001 54.439 56.400 0.067 0.000 0.817 187 E CB 1.431 31.093 29.700 -0.064 0.000 1.078 187 E HN 0.018 nan 8.360 nan 0.000 0.396 188 P HA 0.012 nan 4.420 nan 0.000 0.272 188 P C -0.936 176.423 177.300 0.098 0.000 1.240 188 P CA -0.214 63.012 63.100 0.211 0.000 0.791 188 P CB 0.518 32.302 31.700 0.140 0.000 0.978 189 D N 0.350 120.809 120.400 0.099 0.000 2.458 189 D HA 0.298 4.938 4.640 -0.000 0.000 0.243 189 D C -0.058 176.266 176.300 0.040 0.000 1.146 189 D CA 0.948 54.954 54.000 0.011 0.000 0.877 189 D CB 0.430 41.251 40.800 0.035 0.000 1.176 189 D HN 0.308 nan 8.370 nan 0.000 0.461 190 A N 1.391 124.226 122.820 0.025 0.000 2.594 190 A HA 0.816 5.136 4.320 -0.000 0.000 0.295 190 A C -0.343 177.267 177.584 0.043 0.000 1.071 190 A CA -0.330 51.742 52.037 0.059 0.000 0.685 190 A CB 2.436 21.490 19.000 0.091 0.000 1.285 190 A HN 0.600 nan 8.150 nan 0.000 0.405 191 G N -1.072 107.761 108.800 0.055 0.000 2.601 191 G HA2 0.660 4.619 3.960 -0.000 0.000 0.291 191 G HA3 0.660 4.619 3.960 -0.000 0.000 0.291 191 G C -2.015 172.919 174.900 0.058 0.000 1.456 191 G CA -0.257 44.860 45.100 0.029 0.000 0.804 191 G HN 1.496 nan 8.290 nan 0.000 0.499 192 V N 0.712 120.659 119.914 0.055 0.000 2.711 192 V HA 0.692 4.812 4.120 -0.000 0.000 0.304 192 V C -0.095 176.063 176.094 0.107 0.000 1.097 192 V CA -0.649 61.730 62.300 0.131 0.000 0.906 192 V CB 1.665 33.651 31.823 0.271 0.000 1.015 192 V HN 1.327 nan 8.190 nan 0.000 0.427 193 S N 4.311 120.043 115.700 0.055 0.000 2.568 193 S HA 1.005 5.475 4.470 -0.000 0.000 0.302 193 S C -1.007 173.566 174.600 -0.045 0.000 1.082 193 S CA -0.657 57.477 58.200 -0.111 0.000 1.009 193 S CB 2.204 65.304 63.200 -0.167 0.000 1.069 193 S HN 1.350 nan 8.310 nan 0.000 0.500 194 Y N -2.146 117.975 120.300 -0.298 0.000 2.702 194 Y HA 0.622 5.172 4.550 -0.000 0.000 0.336 194 Y C -2.304 173.397 175.900 -0.332 0.000 1.203 194 Y CA -1.791 56.116 58.100 -0.322 0.000 1.072 194 Y CB 0.322 38.523 38.460 -0.433 0.000 1.327 194 Y HN 0.581 nan 8.280 nan 0.000 0.456 195 Y N 2.728 123.026 120.300 -0.003 0.000 2.341 195 Y HA 0.330 4.880 4.550 -0.000 0.000 0.340 195 Y C 0.277 176.223 175.900 0.076 0.000 0.997 195 Y CA -0.631 57.444 58.100 -0.042 0.000 1.149 195 Y CB 0.773 39.214 38.460 -0.030 0.000 1.171 195 Y HN 0.739 nan 8.280 nan 0.000 0.494 196 D N 0.477 121.000 120.400 0.205 0.000 2.414 196 D HA -0.025 4.615 4.640 -0.000 0.000 0.259 196 D C 0.705 177.069 176.300 0.106 0.000 1.269 196 D CA -0.210 53.913 54.000 0.205 0.000 1.028 196 D CB 0.595 41.504 40.800 0.182 0.000 1.093 196 D HN 0.357 nan 8.370 nan 0.000 0.545 197 N N -0.328 118.410 118.700 0.064 0.000 2.192 197 N HA -0.169 4.571 4.740 -0.000 0.000 0.188 197 N C 0.751 176.275 175.510 0.024 0.000 1.013 197 N CA 1.102 54.172 53.050 0.033 0.000 0.863 197 N CB -0.177 38.324 38.487 0.025 0.000 0.990 197 N HN 0.525 nan 8.380 nan 0.000 0.430 198 E N -0.711 119.507 120.200 0.030 0.000 2.437 198 E HA 0.235 4.585 4.350 -0.000 0.000 0.189 198 E C 1.017 177.625 176.600 0.013 0.000 1.054 198 E CA 0.177 56.586 56.400 0.016 0.000 0.874 198 E CB -0.102 29.607 29.700 0.015 0.000 1.011 198 E HN 0.365 nan 8.360 nan 0.000 0.474 199 G N 1.057 109.874 108.800 0.029 0.000 2.159 199 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.256 199 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.256 199 G C 0.239 175.208 174.900 0.115 0.000 0.977 199 G CA 0.336 45.449 45.100 0.023 0.000 0.652 199 G HN 0.272 nan 8.290 nan 0.000 0.531 200 M N 1.415 121.071 119.600 0.093 0.000 2.184 200 M HA 0.657 5.137 4.480 -0.000 0.000 0.351 200 M C 0.431 176.743 176.300 0.020 0.000 1.395 200 M CA -0.979 54.353 55.300 0.054 0.000 1.117 200 M CB 0.658 33.251 32.600 -0.012 0.000 1.708 200 M HN 0.390 nan 8.290 nan 0.000 0.468 201 L N 6.783 128.010 121.223 0.006 0.000 2.477 201 L HA 0.377 4.717 4.340 -0.000 0.000 0.272 201 L C -0.810 175.834 176.870 -0.377 0.000 1.157 201 L CA 1.120 55.781 54.840 -0.300 0.000 0.889 201 L CB -0.016 41.884 42.059 -0.264 0.000 1.158 201 L HN 0.880 nan 8.230 nan 0.000 0.473 202 T N 3.901 118.086 114.554 -0.614 0.000 2.906 202 T HA 0.714 5.064 4.350 -0.000 0.000 0.295 202 T C -1.013 173.255 174.700 -0.720 0.000 1.061 202 T CA -0.590 61.096 62.100 -0.690 0.000 1.000 202 T CB 1.937 70.243 68.868 -0.938 0.000 1.103 202 T HN 0.307 nan 8.240 nan 0.000 0.486 203 V N 2.219 121.850 119.914 -0.472 0.000 2.524 203 V HA 0.410 4.530 4.120 -0.000 0.000 0.297 203 V C -0.482 175.474 176.094 -0.231 0.000 1.035 203 V CA -0.821 61.286 62.300 -0.321 0.000 0.867 203 V CB 1.846 33.521 31.823 -0.248 0.000 1.004 203 V HN 0.758 nan 8.190 nan 0.000 0.426 204 V N 5.615 125.433 119.914 -0.160 0.000 2.407 204 V HA 0.739 4.859 4.120 -0.000 0.000 0.278 204 V C -0.094 175.923 176.094 -0.129 0.000 1.037 204 V CA -0.208 61.984 62.300 -0.180 0.000 0.900 204 V CB 1.669 33.294 31.823 -0.330 0.000 0.983 204 V HN 0.654 nan 8.190 nan 0.000 0.459 205 V N 4.000 123.849 119.914 -0.109 0.000 3.204 205 V HA 0.518 4.638 4.120 -0.000 0.000 0.298 205 V C -0.399 175.666 176.094 -0.048 0.000 1.328 205 V CA -0.381 61.880 62.300 -0.066 0.000 1.035 205 V CB 2.857 34.630 31.823 -0.083 0.000 1.095 205 V HN 0.832 nan 8.190 nan 0.000 0.442 206 S N 2.913 118.591 115.700 -0.037 0.000 2.405 206 S HA 0.647 5.117 4.470 -0.000 0.000 0.291 206 S C -0.311 174.227 174.600 -0.103 0.000 1.137 206 S CA 0.696 58.863 58.200 -0.056 0.000 1.061 206 S CB -0.151 63.010 63.200 -0.066 0.000 1.001 206 S HN 1.275 nan 8.310 nan 0.000 0.507 207 T N 3.205 117.704 114.554 -0.092 0.000 2.787 207 T HA 0.420 4.769 4.350 -0.000 0.000 0.297 207 T C -0.076 174.579 174.700 -0.074 0.000 1.221 207 T CA -0.490 61.561 62.100 -0.082 0.000 1.006 207 T CB 1.516 70.356 68.868 -0.046 0.000 1.328 207 T HN 0.590 nan 8.240 nan 0.000 0.509 208 Q N 0.365 120.138 119.800 -0.045 0.000 2.245 208 Q HA 0.290 4.630 4.340 -0.000 0.000 0.236 208 Q C -0.114 175.896 176.000 0.017 0.000 0.842 208 Q CA -0.025 55.752 55.803 -0.042 0.000 0.945 208 Q CB 0.438 29.135 28.738 -0.068 0.000 1.122 208 Q HN 0.757 nan 8.270 nan 0.000 0.506 209 N N -0.059 118.682 118.700 0.069 0.000 2.707 209 N HA 0.190 4.930 4.740 -0.000 0.000 0.249 209 N C -2.592 173.008 175.510 0.149 0.000 1.299 209 N CA -1.276 51.856 53.050 0.136 0.000 0.769 209 N CB 1.455 40.058 38.487 0.193 0.000 1.236 209 N HN -0.213 nan 8.380 nan 0.000 0.524 210 P HA -0.187 nan 4.420 nan 0.000 0.216 210 P C 0.661 177.944 177.300 -0.029 0.000 1.153 210 P CA 1.452 64.557 63.100 0.008 0.000 0.848 210 P CB 0.167 31.857 31.700 -0.018 0.000 0.787 211 H N -1.750 117.329 119.070 0.015 0.000 2.387 211 H HA -0.136 4.420 4.556 -0.000 0.000 0.299 211 H C 2.125 177.470 175.328 0.029 0.000 1.090 211 H CA 1.620 57.676 56.048 0.013 0.000 1.332 211 H CB -1.144 28.636 29.762 0.031 0.000 1.386 211 H HN 0.186 nan 8.280 nan 0.000 0.516 212 Y N 1.751 122.112 120.300 0.102 0.000 2.200 212 Y HA -0.179 4.371 4.550 -0.000 0.000 0.290 212 Y C 1.524 177.431 175.900 0.012 0.000 1.137 212 Y CA 1.376 59.510 58.100 0.058 0.000 1.163 212 Y CB -0.271 38.224 38.460 0.059 0.000 0.988 212 Y HN 0.108 nan 8.280 nan 0.000 0.518 213 D N 0.462 120.656 120.400 -0.342 0.000 2.149 213 D HA -0.216 4.424 4.640 -0.000 0.000 0.198 213 D C 2.232 178.317 176.300 -0.359 0.000 0.990 213 D CA 1.558 55.293 54.000 -0.442 0.000 0.839 213 D CB -0.460 40.213 40.800 -0.211 0.000 0.948 213 D HN 0.432 nan 8.370 nan 0.000 0.460 214 R N 0.706 121.057 120.500 -0.249 0.000 2.083 214 R HA -0.125 4.215 4.340 -0.000 0.000 0.237 214 R C 2.355 178.550 176.300 -0.175 0.000 1.137 214 R CA 1.867 57.842 56.100 -0.207 0.000 0.951 214 R CB -0.606 29.576 30.300 -0.197 0.000 0.851 214 R HN 0.205 nan 8.270 nan 0.000 0.434 215 G N 0.941 109.648 108.800 -0.155 0.000 2.446 215 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.217 215 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.217 215 G C 1.166 176.012 174.900 -0.090 0.000 1.168 215 G CA 0.798 45.840 45.100 -0.095 0.000 0.771 215 G HN 0.355 nan 8.290 nan 0.000 0.551 216 E N 0.465 120.557 120.200 -0.181 0.000 2.051 216 E HA -0.103 4.246 4.350 -0.000 0.000 0.192 216 E C 2.905 179.492 176.600 -0.021 0.000 0.991 216 E CA 1.023 57.405 56.400 -0.030 0.000 0.799 216 E CB -0.825 28.720 29.700 -0.259 0.000 0.748 216 E HN 0.326 nan 8.360 nan 0.000 0.449 217 V N 1.957 121.763 119.914 -0.180 0.000 2.255 217 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 217 V C 2.534 178.564 176.094 -0.106 0.000 1.051 217 V CA 1.982 64.177 62.300 -0.175 0.000 1.018 217 V CB -1.031 30.664 31.823 -0.212 0.000 0.641 217 V HN 0.269 nan 8.190 nan 0.000 0.445 218 A N 0.520 123.282 122.820 -0.097 0.000 1.940 218 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 218 A C 2.408 179.968 177.584 -0.040 0.000 1.176 218 A CA 2.081 54.074 52.037 -0.074 0.000 0.631 218 A CB -1.250 17.711 19.000 -0.066 0.000 0.814 218 A HN 0.549 nan 8.150 nan 0.000 0.446 219 G N -0.653 108.150 108.800 0.005 0.000 2.421 219 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.216 219 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.216 219 G C 1.663 176.593 174.900 0.050 0.000 1.171 219 G CA 1.213 46.330 45.100 0.028 0.000 0.775 219 G HN 0.525 nan 8.290 nan 0.000 0.543 220 M N -0.149 119.545 119.600 0.156 0.000 2.202 220 M HA 0.063 4.543 4.480 -0.000 0.000 0.262 220 M C 1.761 178.032 176.300 -0.047 0.000 1.063 220 M CA 1.446 56.838 55.300 0.154 0.000 1.097 220 M CB -0.077 32.611 32.600 0.147 0.000 1.382 220 M HN 0.190 nan 8.290 nan 0.000 0.413 221 L N 0.245 121.388 121.223 -0.133 0.000 2.640 221 L HA 0.325 4.665 4.340 -0.000 0.000 0.230 221 L C 0.896 177.659 176.870 -0.179 0.000 1.123 221 L CA 0.060 54.729 54.840 -0.286 0.000 0.900 221 L CB -0.163 41.683 42.059 -0.355 0.000 1.146 221 L HN 0.457 nan 8.230 nan 0.000 0.484 222 A N 1.012 123.777 122.820 -0.092 0.000 2.667 222 A HA -0.194 4.126 4.320 -0.000 0.000 0.298 222 A C -0.216 177.344 177.584 -0.042 0.000 1.483 222 A CA 0.712 52.717 52.037 -0.053 0.000 0.738 222 A CB -2.114 16.861 19.000 -0.041 0.000 1.067 222 A HN 0.353 nan 8.150 nan 0.000 0.451 223 L N 0.713 121.909 121.223 -0.044 0.000 2.354 223 L HA 0.622 4.962 4.340 -0.000 0.000 0.269 223 L C -1.894 174.960 176.870 -0.027 0.000 1.005 223 L CA -2.494 52.329 54.840 -0.028 0.000 0.819 223 L CB 2.229 44.270 42.059 -0.030 0.000 1.311 223 L HN 0.287 nan 8.230 nan 0.000 0.423 224 P HA 0.083 nan 4.420 nan 0.000 0.271 224 P C -0.233 177.052 177.300 -0.026 0.000 1.218 224 P CA -0.102 62.988 63.100 -0.017 0.000 0.780 224 P CB 0.814 32.508 31.700 -0.010 0.000 0.901 225 N N 1.033 119.718 118.700 -0.026 0.000 2.091 225 N HA -0.195 4.545 4.740 -0.000 0.000 0.193 225 N C 1.708 177.192 175.510 -0.043 0.000 1.021 225 N CA 1.773 54.801 53.050 -0.037 0.000 0.862 225 N CB -0.251 38.225 38.487 -0.019 0.000 1.018 225 N HN 0.550 nan 8.380 nan 0.000 0.429 226 S N 0.307 115.991 115.700 -0.027 0.000 2.500 226 S HA 0.000 4.470 4.470 -0.000 0.000 0.239 226 S C 1.295 175.875 174.600 -0.033 0.000 0.989 226 S CA 0.851 59.035 58.200 -0.026 0.000 0.951 226 S CB 0.128 63.321 63.200 -0.013 0.000 0.759 226 S HN 0.139 nan 8.310 nan 0.000 0.523 227 K N 1.047 121.427 120.400 -0.034 0.000 2.372 227 K HA 0.412 4.732 4.320 -0.000 0.000 0.200 227 K C -0.522 176.048 176.600 -0.050 0.000 1.022 227 K CA -0.009 56.261 56.287 -0.028 0.000 1.125 227 K CB 0.717 33.212 32.500 -0.008 0.000 0.855 227 K HN 0.311 nan 8.250 nan 0.000 0.524 228 V N 1.459 121.324 119.914 -0.082 0.000 2.483 228 V HA 0.362 4.481 4.120 -0.000 0.000 0.297 228 V C -0.299 175.703 176.094 -0.154 0.000 1.027 228 V CA -1.035 61.190 62.300 -0.126 0.000 0.855 228 V CB 2.307 34.050 31.823 -0.133 0.000 0.995 228 V HN 0.052 nan 8.190 nan 0.000 0.424 229 R N 5.304 125.693 120.500 -0.186 0.000 2.338 229 R HA 0.631 4.971 4.340 -0.000 0.000 0.317 229 R C -1.382 174.778 176.300 -0.233 0.000 0.968 229 R CA -0.612 55.370 56.100 -0.197 0.000 0.849 229 R CB 1.030 31.224 30.300 -0.176 0.000 1.128 229 R HN 0.551 nan 8.270 nan 0.000 0.448 230 I N 6.763 127.198 120.570 -0.226 0.000 2.378 230 I HA 0.346 4.516 4.170 -0.000 0.000 0.291 230 I C -0.051 175.959 176.117 -0.178 0.000 0.992 230 I CA -0.809 60.362 61.300 -0.215 0.000 1.154 230 I CB 1.644 39.514 38.000 -0.217 0.000 1.315 230 I HN 0.636 nan 8.210 nan 0.000 0.448 231 I N 5.433 125.909 120.570 -0.156 0.000 2.355 231 I HA 0.208 4.377 4.170 -0.000 0.000 0.288 231 I C 0.414 176.470 176.117 -0.101 0.000 0.999 231 I CA -0.588 60.644 61.300 -0.113 0.000 1.163 231 I CB 1.525 39.464 38.000 -0.101 0.000 1.316 231 I HN 0.504 nan 8.210 nan 0.000 0.454 232 Q N 6.263 126.021 119.800 -0.071 0.000 2.324 232 Q HA 0.375 4.715 4.340 -0.000 0.000 0.257 232 Q C -0.280 175.691 176.000 -0.049 0.000 1.080 232 Q CA -0.306 55.462 55.803 -0.058 0.000 0.907 232 Q CB 1.192 29.907 28.738 -0.038 0.000 1.274 232 Q HN 0.803 nan 8.270 nan 0.000 0.434 233 A N 3.706 126.499 122.820 -0.045 0.000 2.310 233 A HA 0.279 4.598 4.320 -0.000 0.000 0.260 233 A C 0.096 177.645 177.584 -0.058 0.000 1.112 233 A CA -0.310 51.725 52.037 -0.003 0.000 0.804 233 A CB 0.222 19.271 19.000 0.081 0.000 1.081 233 A HN 0.756 nan 8.150 nan 0.000 0.499 234 T N 2.084 116.545 114.554 -0.156 0.000 2.831 234 T HA 0.268 4.618 4.350 -0.000 0.000 0.291 234 T C 0.191 174.725 174.700 -0.276 0.000 0.981 234 T CA 0.838 62.710 62.100 -0.381 0.000 1.174 234 T CB -0.422 67.950 68.868 -0.828 0.000 0.929 234 T HN 0.570 nan 8.240 nan 0.000 0.532 235 T N 3.048 117.558 114.554 -0.073 0.000 2.767 235 T HA 0.459 4.809 4.350 -0.000 0.000 0.284 235 T C 1.089 175.945 174.700 0.260 0.000 0.973 235 T CA -0.747 61.415 62.100 0.104 0.000 0.996 235 T CB 1.318 70.168 68.868 -0.030 0.000 0.927 235 T HN 0.647 nan 8.240 nan 0.000 0.456 236 G N 2.061 111.070 108.800 0.350 0.000 3.458 236 G HA2 0.502 4.462 3.960 -0.000 0.000 0.256 236 G HA3 0.502 4.462 3.960 -0.000 0.000 0.256 236 G C 0.695 175.630 174.900 0.059 0.000 0.938 236 G CA -0.021 45.196 45.100 0.196 0.000 1.890 236 G HN 1.160 nan 8.290 nan 0.000 0.639 237 G N -0.958 107.814 108.800 -0.046 0.000 2.722 237 G HA2 0.329 4.289 3.960 -0.000 0.000 0.686 237 G HA3 0.329 4.289 3.960 -0.000 0.000 0.686 237 G C 0.620 175.330 174.900 -0.317 0.000 1.282 237 G CA -0.306 44.649 45.100 -0.241 0.000 0.817 237 G HN 1.319 nan 8.290 nan 0.000 0.605 238 G N -0.657 107.819 108.800 -0.540 0.000 2.625 238 G HA2 0.516 4.476 3.960 -0.000 0.000 0.215 238 G HA3 0.516 4.476 3.960 -0.000 0.000 0.215 238 G C 0.787 175.661 174.900 -0.044 0.000 1.465 238 G CA 0.829 45.748 45.100 -0.303 0.000 0.567 238 G HN 1.735 nan 8.290 nan 0.000 1.088 239 F N 0.894 120.856 119.950 0.021 0.000 3.093 239 F HA -0.168 4.359 4.527 -0.000 0.000 0.283 239 F C 1.950 177.758 175.800 0.014 0.000 0.848 239 F CA 1.286 59.313 58.000 0.046 0.000 1.059 239 F CB -1.562 37.498 39.000 0.101 0.000 1.191 239 F HN 1.207 nan 8.300 nan 0.000 0.514 240 G N -1.463 107.313 108.800 -0.040 0.000 2.232 240 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.226 240 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.226 240 G C 1.176 175.897 174.900 -0.298 0.000 0.996 240 G CA 0.088 45.127 45.100 -0.100 0.000 0.626 240 G HN 1.241 nan 8.290 nan 0.000 0.509 241 G N 0.024 108.324 108.800 -0.834 0.000 2.744 241 G HA2 0.253 4.213 3.960 -0.000 0.000 0.211 241 G HA3 0.253 4.213 3.960 -0.000 0.000 0.211 241 G C 1.032 175.798 174.900 -0.225 0.000 1.143 241 G CA 1.165 45.755 45.100 -0.852 0.000 0.788 241 G HN 0.491 nan 8.290 nan 0.000 0.534 242 K N -0.071 120.197 120.400 -0.219 0.000 2.726 242 K HA 0.412 4.732 4.320 -0.000 0.000 0.209 242 K C 1.092 177.662 176.600 -0.050 0.000 1.082 242 K CA -0.256 55.929 56.287 -0.170 0.000 1.081 242 K CB 0.536 32.857 32.500 -0.298 0.000 0.830 242 K HN 0.180 nan 8.250 nan 0.000 0.470 243 L N 0.190 121.430 121.223 0.028 0.000 2.253 243 L HA 0.054 4.394 4.340 -0.000 0.000 0.205 243 L C 0.640 177.609 176.870 0.165 0.000 1.078 243 L CA 0.673 55.591 54.840 0.131 0.000 0.805 243 L CB 0.196 42.416 42.059 0.268 0.000 0.963 243 L HN 0.232 nan 8.230 nan 0.000 0.459 244 D N 0.633 121.128 120.400 0.159 0.000 2.358 244 D HA 0.227 4.867 4.640 -0.000 0.000 0.244 244 D C 0.052 176.438 176.300 0.144 0.000 1.163 244 D CA -0.233 53.859 54.000 0.155 0.000 0.945 244 D CB 1.420 42.298 40.800 0.130 0.000 1.152 244 D HN -0.035 nan 8.370 nan 0.000 0.451 245 L N 0.831 122.128 121.223 0.124 0.000 2.439 245 L HA 0.032 4.372 4.340 -0.000 0.000 0.269 245 L C 1.557 178.378 176.870 -0.081 0.000 1.179 245 L CA 0.005 54.828 54.840 -0.028 0.000 0.828 245 L CB 0.813 42.769 42.059 -0.172 0.000 1.106 245 L HN 0.491 nan 8.230 nan 0.000 0.467 246 S N 1.474 117.104 115.700 -0.115 0.000 3.386 246 S HA 0.058 4.528 4.470 -0.000 0.000 0.181 246 S C 0.997 175.505 174.600 -0.153 0.000 0.763 246 S CA 0.499 58.642 58.200 -0.094 0.000 0.847 246 S CB 0.057 63.229 63.200 -0.047 0.000 0.980 246 S HN 0.460 nan 8.310 nan 0.000 0.676 247 V N -0.024 119.820 119.914 -0.118 0.000 3.605 247 V HA 0.352 4.472 4.120 -0.000 0.000 0.284 247 V C 1.998 178.010 176.094 -0.136 0.000 1.386 247 V CA 0.339 62.584 62.300 -0.091 0.000 1.053 247 V CB -0.782 31.043 31.823 0.002 0.000 0.857 247 V HN 0.300 nan 8.190 nan 0.000 0.436 248 Q N 1.004 120.694 119.800 -0.184 0.000 2.029 248 Q HA -0.210 4.130 4.340 -0.000 0.000 0.209 248 Q C 2.295 178.160 176.000 -0.225 0.000 0.999 248 Q CA 3.254 58.936 55.803 -0.202 0.000 0.857 248 Q CB -1.034 27.563 28.738 -0.236 0.000 0.926 248 Q HN 0.724 nan 8.270 nan 0.000 0.415 249 C N -0.726 118.379 119.300 -0.325 0.000 2.440 249 C HA -0.094 4.366 4.460 -0.000 0.000 0.278 249 C C 2.295 177.223 174.990 -0.103 0.000 1.295 249 C CA 0.673 59.509 59.018 -0.302 0.000 1.738 249 C CB -1.139 26.287 27.740 -0.523 0.000 1.987 249 C HN 0.570 nan 8.230 nan 0.000 0.492 250 H N -1.106 117.898 119.070 -0.110 0.000 2.353 250 H HA -0.172 4.384 4.556 -0.000 0.000 0.300 250 H C 2.375 177.690 175.328 -0.021 0.000 1.090 250 H CA 1.588 57.611 56.048 -0.041 0.000 1.327 250 H CB -0.107 29.643 29.762 -0.019 0.000 1.383 250 H HN 0.456 nan 8.280 nan 0.000 0.508 251 C N 0.561 119.910 119.300 0.081 0.000 2.473 251 C HA -0.110 4.350 4.460 -0.000 0.000 0.279 251 C C 3.170 178.155 174.990 -0.009 0.000 1.250 251 C CA 0.924 59.961 59.018 0.032 0.000 1.713 251 C CB -1.010 26.727 27.740 -0.004 0.000 2.066 251 C HN 0.678 nan 8.230 nan 0.000 0.474 252 A N 0.236 123.015 122.820 -0.069 0.000 1.892 252 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 252 A C 2.055 179.625 177.584 -0.024 0.000 1.188 252 A CA 2.079 54.048 52.037 -0.114 0.000 0.631 252 A CB -0.848 18.051 19.000 -0.168 0.000 0.822 252 A HN 0.541 nan 8.150 nan 0.000 0.447 253 L N -0.493 120.746 121.223 0.027 0.000 2.043 253 L HA -0.158 4.181 4.340 -0.000 0.000 0.212 253 L C 2.294 179.313 176.870 0.248 0.000 1.075 253 L CA 1.870 56.790 54.840 0.133 0.000 0.752 253 L CB -0.391 41.758 42.059 0.149 0.000 0.891 253 L HN 0.417 nan 8.230 nan 0.000 0.432 254 L N -1.617 119.705 121.223 0.166 0.000 2.109 254 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 254 L C 2.291 179.247 176.870 0.143 0.000 1.086 254 L CA 1.433 56.372 54.840 0.165 0.000 0.760 254 L CB -0.686 41.436 42.059 0.106 0.000 0.910 254 L HN 0.222 nan 8.230 nan 0.000 0.437 255 T N -1.490 113.108 114.554 0.074 0.000 2.867 255 T HA -0.209 4.141 4.350 -0.000 0.000 0.268 255 T C 1.622 176.380 174.700 0.096 0.000 1.057 255 T CA 0.991 63.104 62.100 0.022 0.000 1.136 255 T CB -0.212 68.570 68.868 -0.143 0.000 0.874 255 T HN 0.329 nan 8.240 nan 0.000 0.466 256 Y N 1.197 121.479 120.300 -0.031 0.000 2.200 256 Y HA -0.166 4.384 4.550 -0.000 0.000 0.290 256 Y C 2.436 178.321 175.900 -0.024 0.000 1.137 256 Y CA 1.448 59.551 58.100 0.005 0.000 1.163 256 Y CB -0.278 38.114 38.460 -0.113 0.000 0.988 256 Y HN 0.337 nan 8.280 nan 0.000 0.518 257 H N -1.383 117.719 119.070 0.052 0.000 2.415 257 H HA -0.005 4.551 4.556 -0.000 0.000 0.297 257 H C 2.182 177.489 175.328 -0.036 0.000 1.048 257 H CA 1.859 57.872 56.048 -0.057 0.000 1.365 257 H CB -0.262 29.533 29.762 0.055 0.000 1.421 257 H HN 0.496 nan 8.280 nan 0.000 0.533 258 T N -1.801 112.832 114.554 0.132 0.000 3.037 258 T HA 0.081 4.431 4.350 -0.000 0.000 0.251 258 T C 1.027 175.771 174.700 0.074 0.000 1.079 258 T CA 0.161 62.312 62.100 0.085 0.000 1.067 258 T CB 0.354 69.272 68.868 0.083 0.000 0.948 258 T HN 0.224 nan 8.240 nan 0.000 0.496 259 K N 0.344 120.819 120.400 0.125 0.000 3.407 259 K HA -0.163 4.157 4.320 -0.000 0.000 0.312 259 K C -0.252 176.461 176.600 0.188 0.000 1.302 259 K CA 0.992 57.403 56.287 0.206 0.000 0.931 259 K CB -1.432 31.091 32.500 0.038 0.000 1.257 259 K HN 0.513 nan 8.250 nan 0.000 0.454 260 K N 0.256 120.728 120.400 0.121 0.000 2.185 260 K HA 0.416 4.736 4.320 -0.000 0.000 0.240 260 K C -2.774 173.866 176.600 0.066 0.000 0.983 260 K CA -2.361 53.975 56.287 0.083 0.000 0.873 260 K CB 1.208 33.741 32.500 0.055 0.000 1.118 260 K HN -0.279 nan 8.250 nan 0.000 0.441 261 P HA 0.078 nan 4.420 nan 0.000 0.271 261 P C -1.108 176.213 177.300 0.035 0.000 1.216 261 P CA -0.241 62.889 63.100 0.050 0.000 0.771 261 P CB 0.646 32.363 31.700 0.027 0.000 0.864 262 V N 4.527 124.466 119.914 0.041 0.000 2.407 262 V HA 0.310 4.429 4.120 -0.000 0.000 0.291 262 V C 0.142 176.253 176.094 0.029 0.000 1.018 262 V CA -0.546 61.765 62.300 0.018 0.000 0.842 262 V CB 1.415 33.257 31.823 0.032 0.000 0.996 262 V HN 0.410 nan 8.190 nan 0.000 0.426 263 K N 5.524 125.908 120.400 -0.027 0.000 2.185 263 K HA 0.723 5.043 4.320 -0.000 0.000 0.269 263 K C -0.866 175.785 176.600 0.086 0.000 0.987 263 K CA -0.594 55.703 56.287 0.016 0.000 0.865 263 K CB 1.327 33.783 32.500 -0.074 0.000 1.090 263 K HN 0.706 nan 8.250 nan 0.000 0.450 264 M N 5.360 125.025 119.600 0.107 0.000 2.151 264 M HA 0.280 4.760 4.480 -0.000 0.000 0.290 264 M C -1.909 174.462 176.300 0.120 0.000 0.965 264 M CA -0.777 54.598 55.300 0.125 0.000 0.930 264 M CB 1.666 34.330 32.600 0.107 0.000 1.560 264 M HN 0.331 nan 8.290 nan 0.000 0.438 265 V N 5.615 125.610 119.914 0.135 0.000 2.349 265 V HA 0.477 4.597 4.120 -0.000 0.000 0.284 265 V C -0.066 176.089 176.094 0.102 0.000 1.014 265 V CA -0.698 61.672 62.300 0.116 0.000 0.826 265 V CB 1.497 33.396 31.823 0.126 0.000 1.009 265 V HN 0.843 nan 8.190 nan 0.000 0.431 266 R N 2.550 123.107 120.500 0.095 0.000 2.537 266 R HA 0.317 4.657 4.340 -0.000 0.000 0.280 266 R C 0.758 177.112 176.300 0.089 0.000 1.058 266 R CA -0.030 56.126 56.100 0.094 0.000 1.057 266 R CB 0.835 31.197 30.300 0.103 0.000 0.973 266 R HN 0.856 nan 8.270 nan 0.000 0.438 267 S N 1.639 117.386 115.700 0.079 0.000 2.600 267 S HA 0.073 4.543 4.470 -0.000 0.000 0.265 267 S C 1.131 175.777 174.600 0.077 0.000 1.325 267 S CA -0.834 57.407 58.200 0.067 0.000 1.002 267 S CB 1.509 64.742 63.200 0.055 0.000 0.921 267 S HN 0.686 nan 8.310 nan 0.000 0.554 268 R N 1.125 121.665 120.500 0.067 0.000 2.096 268 R HA -0.188 4.152 4.340 -0.000 0.000 0.240 268 R C 2.125 178.463 176.300 0.063 0.000 1.139 268 R CA 2.418 58.558 56.100 0.067 0.000 0.952 268 R CB -1.215 29.111 30.300 0.043 0.000 0.854 268 R HN 0.943 nan 8.270 nan 0.000 0.436 269 E N 0.007 120.240 120.200 0.056 0.000 2.033 269 E HA -0.276 4.073 4.350 -0.000 0.000 0.199 269 E C 1.887 178.533 176.600 0.077 0.000 1.011 269 E CA 1.827 58.262 56.400 0.059 0.000 0.815 269 E CB -0.256 29.477 29.700 0.054 0.000 0.755 269 E HN 0.599 nan 8.360 nan 0.000 0.451 270 E N -0.172 120.075 120.200 0.079 0.000 2.150 270 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 270 E C 2.040 178.703 176.600 0.105 0.000 0.985 270 E CA 1.135 57.586 56.400 0.085 0.000 0.814 270 E CB -0.138 29.606 29.700 0.073 0.000 0.752 270 E HN 0.175 nan 8.360 nan 0.000 0.466 271 S N -0.622 115.148 115.700 0.117 0.000 2.356 271 S HA -0.154 4.316 4.470 -0.000 0.000 0.223 271 S C 1.971 176.662 174.600 0.153 0.000 1.032 271 S CA 1.985 60.281 58.200 0.160 0.000 1.005 271 S CB -0.463 62.864 63.200 0.211 0.000 0.867 271 S HN 0.385 nan 8.310 nan 0.000 0.449 272 T N 1.126 115.740 114.554 0.099 0.000 2.812 272 T HA -0.037 4.313 4.350 -0.000 0.000 0.264 272 T C 1.944 176.702 174.700 0.098 0.000 1.042 272 T CA 1.731 63.871 62.100 0.066 0.000 1.140 272 T CB -0.886 67.996 68.868 0.023 0.000 0.870 272 T HN 0.497 nan 8.240 nan 0.000 0.445 273 T N 1.706 116.326 114.554 0.111 0.000 2.788 273 T HA -0.058 4.292 4.350 -0.000 0.000 0.268 273 T C 2.084 176.878 174.700 0.156 0.000 1.044 273 T CA 0.939 63.126 62.100 0.144 0.000 1.139 273 T CB -0.331 68.642 68.868 0.174 0.000 0.867 273 T HN 0.168 nan 8.240 nan 0.000 0.454 274 V N 1.442 121.440 119.914 0.140 0.000 2.685 274 V HA 0.042 4.162 4.120 -0.000 0.000 0.244 274 V C 1.496 177.682 176.094 0.153 0.000 1.054 274 V CA 0.538 62.921 62.300 0.139 0.000 1.076 274 V CB -0.349 31.543 31.823 0.115 0.000 0.725 274 V HN 0.527 nan 8.190 nan 0.000 0.467 275 S N 1.352 117.153 115.700 0.169 0.000 2.587 275 S HA 0.199 4.668 4.470 -0.000 0.000 0.260 275 S C 0.534 175.265 174.600 0.217 0.000 1.353 275 S CA 0.035 58.352 58.200 0.195 0.000 0.995 275 S CB 0.704 64.058 63.200 0.256 0.000 0.912 275 S HN 0.591 nan 8.310 nan 0.000 0.568 276 S N 0.558 116.411 115.700 0.257 0.000 2.608 276 S HA 0.514 4.984 4.470 -0.000 0.000 0.261 276 S C -0.476 174.329 174.600 0.342 0.000 1.314 276 S CA -0.655 57.723 58.200 0.296 0.000 0.992 276 S CB 0.129 63.532 63.200 0.338 0.000 0.935 276 S HN 0.718 nan 8.310 nan 0.000 0.564 277 K N 0.145 120.696 120.400 0.253 0.000 2.444 277 K HA 0.403 4.723 4.320 -0.000 0.000 0.252 277 K C -0.438 176.287 176.600 0.208 0.000 0.993 277 K CA -0.856 55.537 56.287 0.176 0.000 0.847 277 K CB 1.654 34.210 32.500 0.093 0.000 1.340 277 K HN 0.759 nan 8.250 nan 0.000 0.446 278 R N 0.971 121.599 120.500 0.213 0.000 2.643 278 R HA 0.047 4.387 4.340 -0.000 0.000 0.270 278 R C -0.574 175.785 176.300 0.097 0.000 1.061 278 R CA -0.087 56.125 56.100 0.187 0.000 1.107 278 R CB 0.213 30.459 30.300 -0.090 0.000 0.999 278 R HN 0.460 nan 8.270 nan 0.000 0.460 279 H N 4.799 123.909 119.070 0.066 0.000 3.086 279 H HA 0.105 4.661 4.556 -0.000 0.000 0.265 279 H C -1.844 173.442 175.328 -0.071 0.000 1.092 279 H CA -1.190 54.861 56.048 0.004 0.000 1.487 279 H CB 0.450 30.234 29.762 0.037 0.000 1.514 279 H HN 0.359 nan 8.280 nan 0.000 0.497 280 P HA 0.036 nan 4.420 nan 0.000 0.276 280 P C -0.552 176.723 177.300 -0.042 0.000 1.243 280 P CA 0.112 63.189 63.100 -0.038 0.000 0.768 280 P CB 0.860 32.541 31.700 -0.032 0.000 0.856 281 M N 2.244 121.836 119.600 -0.014 0.000 2.644 281 M HA 0.485 4.964 4.480 -0.000 0.000 0.304 281 M C 0.089 176.404 176.300 0.025 0.000 1.215 281 M CA -0.441 54.853 55.300 -0.010 0.000 0.871 281 M CB 2.793 35.400 32.600 0.012 0.000 1.740 281 M HN 0.264 nan 8.290 nan 0.000 0.464 282 T N 0.044 114.619 114.554 0.035 0.000 2.879 282 T HA 0.792 5.142 4.350 -0.000 0.000 0.290 282 T C -0.866 173.797 174.700 -0.062 0.000 0.993 282 T CA -0.817 61.291 62.100 0.014 0.000 0.975 282 T CB 0.862 69.754 68.868 0.040 0.000 0.981 282 T HN 0.650 nan 8.240 nan 0.000 0.439 283 M N 4.025 123.591 119.600 -0.056 0.000 2.142 283 M HA 0.368 4.848 4.480 -0.000 0.000 0.299 283 M C -0.797 175.500 176.300 -0.004 0.000 0.960 283 M CA -0.726 54.544 55.300 -0.050 0.000 0.920 283 M CB 1.651 34.291 32.600 0.068 0.000 1.541 283 M HN 0.578 nan 8.290 nan 0.000 0.429 284 H N 1.673 120.801 119.070 0.098 0.000 2.668 284 H HA 0.394 4.950 4.556 -0.000 0.000 0.303 284 H C -0.764 174.634 175.328 0.118 0.000 1.074 284 H CA -0.430 55.677 56.048 0.098 0.000 1.406 284 H CB 1.377 31.181 29.762 0.070 0.000 1.442 284 H HN 0.732 nan 8.280 nan 0.000 0.482 285 C N 3.943 123.409 119.300 0.277 0.000 2.802 285 C HA 0.597 5.057 4.460 -0.000 0.000 0.307 285 C C -0.754 174.363 174.990 0.212 0.000 1.222 285 C CA -0.670 58.498 59.018 0.251 0.000 1.580 285 C CB 1.230 29.154 27.740 0.306 0.000 2.119 285 C HN 0.952 nan 8.230 nan 0.000 0.479 286 K N 3.134 123.667 120.400 0.220 0.000 2.615 286 K HA 0.511 4.831 4.320 -0.000 0.000 0.249 286 K C -1.341 175.482 176.600 0.373 0.000 0.977 286 K CA -0.030 56.387 56.287 0.216 0.000 0.833 286 K CB 1.563 34.101 32.500 0.064 0.000 1.208 286 K HN 0.789 nan 8.250 nan 0.000 0.443 287 T N 1.673 116.415 114.554 0.312 0.000 2.807 287 T HA 0.540 4.890 4.350 -0.000 0.000 0.279 287 T C -0.259 174.602 174.700 0.267 0.000 0.993 287 T CA -0.784 61.475 62.100 0.264 0.000 0.970 287 T CB 1.677 70.644 68.868 0.164 0.000 0.950 287 T HN 0.623 nan 8.240 nan 0.000 0.441 288 G N 0.943 109.844 108.800 0.168 0.000 2.470 288 G HA2 0.731 4.690 3.960 -0.000 0.000 0.320 288 G HA3 0.731 4.690 3.960 -0.000 0.000 0.320 288 G C -0.932 173.975 174.900 0.012 0.000 1.245 288 G CA -0.682 44.494 45.100 0.127 0.000 0.935 288 G HN 0.986 nan 8.290 nan 0.000 0.476 289 A N 1.553 124.393 122.820 0.034 0.000 2.530 289 A HA 0.973 5.292 4.320 -0.000 0.000 0.288 289 A C 0.252 177.843 177.584 0.012 0.000 1.172 289 A CA -0.294 51.747 52.037 0.006 0.000 0.733 289 A CB 1.365 20.366 19.000 0.002 0.000 1.320 289 A HN 1.329 nan 8.150 nan 0.000 0.419 290 T N -1.534 113.021 114.554 0.002 0.000 2.937 290 T HA 0.451 4.801 4.350 -0.000 0.000 0.283 290 T C 0.893 175.596 174.700 0.004 0.000 1.012 290 T CA -0.378 61.725 62.100 0.005 0.000 0.997 290 T CB 1.022 69.889 68.868 -0.001 0.000 1.136 290 T HN 0.638 nan 8.240 nan 0.000 0.551 291 K N 1.016 121.419 120.400 0.006 0.000 2.001 291 K HA -0.256 4.064 4.320 -0.000 0.000 0.223 291 K C 2.079 178.679 176.600 0.001 0.000 1.055 291 K CA 2.326 58.615 56.287 0.005 0.000 0.965 291 K CB -0.666 31.837 32.500 0.004 0.000 0.730 291 K HN 0.864 nan 8.250 nan 0.000 0.449 292 D N -0.803 119.597 120.400 -0.000 0.000 2.220 292 D HA -0.209 4.431 4.640 -0.000 0.000 0.198 292 D C 1.416 177.713 176.300 -0.005 0.000 1.001 292 D CA 1.951 55.950 54.000 -0.002 0.000 0.875 292 D CB -0.318 40.481 40.800 -0.001 0.000 0.921 292 D HN 0.586 nan 8.370 nan 0.000 0.454 293 G N -0.022 108.773 108.800 -0.008 0.000 2.296 293 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.188 293 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.188 293 G C 0.177 175.062 174.900 -0.025 0.000 1.000 293 G CA -0.147 44.943 45.100 -0.017 0.000 0.672 293 G HN 0.390 nan 8.290 nan 0.000 0.483 294 R N 0.845 121.335 120.500 -0.016 0.000 2.449 294 R HA 0.417 4.757 4.340 -0.000 0.000 0.296 294 R C 0.724 177.013 176.300 -0.018 0.000 1.047 294 R CA -0.120 55.971 56.100 -0.014 0.000 1.018 294 R CB 0.438 30.735 30.300 -0.005 0.000 0.962 294 R HN 0.319 nan 8.270 nan 0.000 0.428 295 L N 3.136 124.347 121.223 -0.019 0.000 2.456 295 L HA -0.061 4.279 4.340 -0.000 0.000 0.272 295 L C 1.357 178.211 176.870 -0.027 0.000 1.189 295 L CA 0.084 54.912 54.840 -0.020 0.000 0.846 295 L CB 0.501 42.557 42.059 -0.004 0.000 1.111 295 L HN 0.583 nan 8.230 nan 0.000 0.475 296 Q N 1.890 121.652 119.800 -0.062 0.000 2.477 296 Q HA 0.406 4.746 4.340 -0.000 0.000 0.252 296 Q C -0.159 175.746 176.000 -0.160 0.000 0.869 296 Q CA 0.501 56.246 55.803 -0.096 0.000 0.969 296 Q CB 1.299 29.975 28.738 -0.104 0.000 1.144 296 Q HN 0.743 nan 8.270 nan 0.000 0.577 297 A N 0.113 122.788 122.820 -0.242 0.000 2.577 297 A HA 0.623 4.943 4.320 -0.000 0.000 0.297 297 A C -1.328 176.076 177.584 -0.300 0.000 1.060 297 A CA -0.476 51.355 52.037 -0.343 0.000 0.697 297 A CB 1.464 20.075 19.000 -0.648 0.000 1.281 297 A HN -0.079 nan 8.150 nan 0.000 0.402 298 V N 1.583 121.433 119.914 -0.108 0.000 2.604 298 V HA 0.703 4.823 4.120 -0.000 0.000 0.305 298 V C -0.176 175.998 176.094 0.134 0.000 1.043 298 V CA -0.439 61.893 62.300 0.053 0.000 0.888 298 V CB 1.704 33.575 31.823 0.081 0.000 0.995 298 V HN 0.961 nan 8.190 nan 0.000 0.429 299 Q N 2.791 122.755 119.800 0.272 0.000 2.323 299 Q HA 0.790 5.129 4.340 -0.000 0.000 0.271 299 Q C -2.055 174.067 176.000 0.203 0.000 1.048 299 Q CA -0.384 55.581 55.803 0.270 0.000 0.792 299 Q CB 2.430 31.419 28.738 0.418 0.000 1.280 299 Q HN 0.602 nan 8.270 nan 0.000 0.441 300 V N 2.968 122.970 119.914 0.147 0.000 2.841 300 V HA 0.479 4.598 4.120 -0.000 0.000 0.310 300 V C -1.145 174.993 176.094 0.074 0.000 1.090 300 V CA -0.716 61.655 62.300 0.118 0.000 0.930 300 V CB 2.081 33.961 31.823 0.096 0.000 1.014 300 V HN 0.841 nan 8.190 nan 0.000 0.425 301 E N 4.960 125.188 120.200 0.047 0.000 2.316 301 E HA 0.623 4.973 4.350 -0.000 0.000 0.254 301 E C -1.024 175.422 176.600 -0.258 0.000 0.902 301 E CA -0.507 55.853 56.400 -0.066 0.000 0.801 301 E CB 1.375 31.089 29.700 0.023 0.000 1.270 301 E HN 0.798 nan 8.360 nan 0.000 0.414 302 M N 1.402 120.787 119.600 -0.358 0.000 2.662 302 M HA 0.665 5.145 4.480 -0.000 0.000 0.310 302 M C -1.368 174.587 176.300 -0.575 0.000 1.204 302 M CA -0.798 54.267 55.300 -0.392 0.000 0.891 302 M CB 1.599 34.154 32.600 -0.075 0.000 1.732 302 M HN 0.154 nan 8.290 nan 0.000 0.467 303 F N -0.488 119.504 119.950 0.070 0.000 2.593 303 F HA 0.915 5.442 4.527 -0.000 0.000 0.320 303 F C 0.254 175.992 175.800 -0.105 0.000 1.060 303 F CA -0.721 57.313 58.000 0.056 0.000 0.940 303 F CB 2.542 41.550 39.000 0.014 0.000 1.268 303 F HN 0.830 nan 8.300 nan 0.000 0.475 304 G N 0.087 108.814 108.800 -0.121 0.000 2.719 304 G HA2 0.427 4.387 3.960 -0.000 0.000 0.298 304 G HA3 0.427 4.387 3.960 -0.000 0.000 0.298 304 G C -2.257 172.366 174.900 -0.463 0.000 1.411 304 G CA -0.548 44.068 45.100 -0.808 0.000 0.991 304 G HN 0.477 nan 8.290 nan 0.000 0.509 305 D N 1.505 121.720 120.400 -0.307 0.000 2.499 305 D HA 0.261 4.901 4.640 -0.000 0.000 0.225 305 D C 1.235 177.414 176.300 -0.202 0.000 1.124 305 D CA -0.341 53.563 54.000 -0.159 0.000 0.938 305 D CB 1.293 42.034 40.800 -0.097 0.000 1.014 305 D HN 0.188 nan 8.370 nan 0.000 0.517 306 T N 1.457 115.958 114.554 -0.088 0.000 3.113 306 T HA 0.244 4.594 4.350 -0.000 0.000 0.263 306 T C 0.909 175.570 174.700 -0.065 0.000 1.143 306 T CA 1.118 63.187 62.100 -0.051 0.000 1.090 306 T CB -0.432 68.655 68.868 0.365 0.000 0.922 306 T HN 0.746 nan 8.240 nan 0.000 0.521 307 G N -0.123 108.664 108.800 -0.021 0.000 2.660 307 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.215 307 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.215 307 G C 0.842 175.787 174.900 0.075 0.000 1.345 307 G CA -0.345 44.770 45.100 0.024 0.000 0.877 307 G HN 0.601 nan 8.290 nan 0.000 0.549 308 A N -1.185 121.610 122.820 -0.043 0.000 2.024 308 A HA 0.368 4.688 4.320 -0.000 0.000 0.220 308 A C 0.914 178.208 177.584 -0.485 0.000 1.164 308 A CA 2.261 54.094 52.037 -0.340 0.000 0.643 308 A CB -0.267 18.430 19.000 -0.506 0.000 0.806 308 A HN 1.190 nan 8.150 nan 0.000 0.451 309 Y N -4.195 116.240 120.300 0.224 0.000 2.576 309 Y HA 0.553 5.103 4.550 -0.000 0.000 0.346 309 Y C 1.242 177.258 175.900 0.193 0.000 1.018 309 Y CA -0.654 57.563 58.100 0.195 0.000 1.050 309 Y CB 1.471 40.006 38.460 0.125 0.000 1.280 309 Y HN 0.012 nan 8.280 nan 0.000 0.474 310 A N 0.897 123.882 122.820 0.274 0.000 1.835 310 A HA -0.006 4.314 4.320 -0.000 0.000 0.215 310 A C 1.580 179.277 177.584 0.188 0.000 1.199 310 A CA 2.054 54.096 52.037 0.009 0.000 0.615 310 A CB -1.000 17.970 19.000 -0.049 0.000 0.838 310 A HN 0.978 nan 8.150 nan 0.000 0.444 311 S N -3.012 112.781 115.700 0.155 0.000 3.762 311 S HA -0.298 4.172 4.470 -0.000 0.000 0.627 311 S C 0.705 175.335 174.600 0.051 0.000 2.389 311 S CA 1.452 59.725 58.200 0.122 0.000 3.978 311 S CB -1.765 61.598 63.200 0.271 0.000 0.234 311 S HN 0.834 nan 8.310 nan 0.000 0.960 312 Y N 2.671 123.102 120.300 0.218 0.000 2.477 312 Y HA 0.247 4.797 4.550 -0.000 0.000 0.303 312 Y C 2.058 178.001 175.900 0.071 0.000 1.202 312 Y CA 0.732 58.908 58.100 0.126 0.000 1.282 312 Y CB -0.743 37.840 38.460 0.205 0.000 1.071 312 Y HN 0.621 nan 8.280 nan 0.000 0.510 313 G N 1.322 110.330 108.800 0.347 0.000 2.491 313 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.218 313 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.218 313 G C -0.474 174.430 174.900 0.008 0.000 1.180 313 G CA 0.797 46.102 45.100 0.342 0.000 0.774 313 G HN 0.295 nan 8.290 nan 0.000 0.562 314 P HA -0.049 nan 4.420 nan 0.000 0.216 314 P C 2.050 179.188 177.300 -0.269 0.000 1.150 314 P CA 2.024 64.987 63.100 -0.228 0.000 0.843 314 P CB -0.096 31.530 31.700 -0.123 0.000 0.787 315 A N -1.102 121.581 122.820 -0.230 0.000 1.970 315 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 315 A C 2.227 179.538 177.584 -0.455 0.000 1.170 315 A CA 1.124 52.950 52.037 -0.352 0.000 0.645 315 A CB -1.420 17.326 19.000 -0.423 0.000 0.816 315 A HN -0.004 nan 8.150 nan 0.000 0.447 316 V N 0.146 119.823 119.914 -0.395 0.000 2.307 316 V HA -0.242 3.878 4.120 -0.000 0.000 0.245 316 V C 2.360 178.246 176.094 -0.346 0.000 1.045 316 V CA 1.926 64.043 62.300 -0.305 0.000 1.024 316 V CB -0.654 31.006 31.823 -0.273 0.000 0.651 316 V HN 0.659 nan 8.190 nan 0.000 0.449 317 I N -0.137 119.996 120.570 -0.730 0.000 2.226 317 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 317 I C 2.448 178.294 176.117 -0.451 0.000 1.100 317 I CA 1.991 62.703 61.300 -0.981 0.000 1.374 317 I CB -0.154 36.925 38.000 -1.534 0.000 1.057 317 I HN 0.366 nan 8.210 nan 0.000 0.413 318 T N 0.651 114.987 114.554 -0.364 0.000 2.674 318 T HA -0.235 4.114 4.350 -0.000 0.000 0.265 318 T C 1.973 176.598 174.700 -0.125 0.000 1.039 318 T CA 1.686 63.654 62.100 -0.221 0.000 1.150 318 T CB -0.338 68.412 68.868 -0.198 0.000 0.864 318 T HN 0.377 nan 8.240 nan 0.000 0.427 319 R N 0.854 121.285 120.500 -0.115 0.000 2.092 319 R HA 0.002 4.342 4.340 -0.000 0.000 0.231 319 R C 2.537 178.901 176.300 0.108 0.000 1.119 319 R CA 1.258 57.373 56.100 0.025 0.000 0.970 319 R CB -0.385 29.900 30.300 -0.025 0.000 0.864 319 R HN 0.371 nan 8.270 nan 0.000 0.440 320 A N 0.072 122.896 122.820 0.008 0.000 1.873 320 A HA -0.122 4.198 4.320 -0.000 0.000 0.215 320 A C 2.174 179.793 177.584 0.058 0.000 1.186 320 A CA 1.963 54.031 52.037 0.051 0.000 0.616 320 A CB -1.011 18.021 19.000 0.054 0.000 0.823 320 A HN 0.424 nan 8.150 nan 0.000 0.442 321 T N -0.107 114.439 114.554 -0.012 0.000 2.665 321 T HA -0.151 4.199 4.350 -0.000 0.000 0.268 321 T C 1.794 176.478 174.700 -0.027 0.000 1.035 321 T CA 1.813 63.895 62.100 -0.029 0.000 1.151 321 T CB -0.440 68.380 68.868 -0.081 0.000 0.862 321 T HN 0.162 nan 8.240 nan 0.000 0.438 322 V N 0.441 120.341 119.914 -0.025 0.000 2.809 322 V HA -0.086 4.034 4.120 -0.000 0.000 0.256 322 V C 1.724 177.699 176.094 -0.198 0.000 1.080 322 V CA 1.601 63.834 62.300 -0.112 0.000 1.102 322 V CB -0.591 31.150 31.823 -0.138 0.000 0.705 322 V HN 0.584 nan 8.190 nan 0.000 0.475 323 H N -1.418 117.629 119.070 -0.038 0.000 2.874 323 H HA 0.060 4.616 4.556 -0.000 0.000 0.264 323 H C 2.196 177.522 175.328 -0.003 0.000 1.007 323 H CA 0.601 56.628 56.048 -0.035 0.000 1.207 323 H CB -0.345 29.414 29.762 -0.006 0.000 1.487 323 H HN 0.603 nan 8.280 nan 0.000 0.505 324 C N 0.840 120.224 119.300 0.140 0.000 2.397 324 C HA -0.139 4.321 4.460 -0.000 0.000 0.282 324 C C 1.577 176.657 174.990 0.149 0.000 1.252 324 C CA 0.153 59.269 59.018 0.163 0.000 1.811 324 C CB -1.291 26.508 27.740 0.099 0.000 2.027 324 C HN 0.476 nan 8.230 nan 0.000 0.503 325 M N 2.421 122.030 119.600 0.015 0.000 2.589 325 M HA 0.501 4.981 4.480 -0.000 0.000 0.340 325 M C 0.578 176.720 176.300 -0.263 0.000 1.308 325 M CA -0.602 54.676 55.300 -0.037 0.000 1.332 325 M CB -1.234 31.366 32.600 -0.001 0.000 1.219 325 M HN 0.413 nan 8.290 nan 0.000 0.467 326 G N 5.674 114.034 108.800 -0.733 0.000 4.408 326 G HA2 -0.106 3.853 3.960 -0.000 0.000 0.679 326 G HA3 -0.106 3.853 3.960 -0.000 0.000 0.679 326 G C -1.858 172.450 174.900 -0.986 0.000 1.367 326 G CA -0.536 43.770 45.100 -1.323 0.000 0.994 326 G HN 0.743 nan 8.290 nan 0.000 0.681 327 P HA 0.100 nan 4.420 nan 0.000 0.261 327 P C -1.035 175.249 177.300 -1.694 0.000 1.650 327 P CA 0.482 62.778 63.100 -1.340 0.000 0.846 327 P CB -0.432 30.736 31.700 -0.887 0.000 1.758 328 Y N -1.740 118.199 120.300 -0.603 0.000 2.562 328 Y HA 0.327 4.877 4.550 -0.000 0.000 0.343 328 Y C 0.650 176.662 175.900 0.187 0.000 1.025 328 Y CA -1.802 56.188 58.100 -0.183 0.000 1.082 328 Y CB 1.005 39.402 38.460 -0.105 0.000 1.264 328 Y HN -0.349 nan 8.280 nan 0.000 0.478 329 V N 3.279 123.423 119.914 0.384 0.000 2.405 329 V HA 0.260 4.380 4.120 -0.000 0.000 0.264 329 V C -0.401 175.789 176.094 0.160 0.000 1.048 329 V CA -0.462 61.975 62.300 0.228 0.000 0.966 329 V CB 0.056 31.966 31.823 0.144 0.000 1.015 329 V HN 0.517 nan 8.190 nan 0.000 0.477 330 V N 8.456 128.459 119.914 0.147 0.000 2.376 330 V HA 0.314 4.434 4.120 -0.000 0.000 0.287 330 V C -1.104 175.121 176.094 0.218 0.000 1.015 330 V CA -1.123 61.255 62.300 0.130 0.000 0.834 330 V CB 2.031 33.920 31.823 0.110 0.000 1.001 330 V HN 0.683 nan 8.190 nan 0.000 0.428 331 P HA -0.034 nan 4.420 nan 0.000 0.226 331 P C 0.033 177.241 177.300 -0.153 0.000 1.153 331 P CA 0.799 63.934 63.100 0.058 0.000 0.777 331 P CB 0.499 32.176 31.700 -0.040 0.000 0.794 332 N N -0.248 118.433 118.700 -0.032 0.000 2.371 332 N HA 0.349 5.089 4.740 -0.000 0.000 0.291 332 N C -1.343 174.200 175.510 0.056 0.000 1.053 332 N CA -0.397 52.598 53.050 -0.091 0.000 0.870 332 N CB 3.139 41.522 38.487 -0.173 0.000 1.503 332 N HN -0.244 nan 8.380 nan 0.000 0.485 333 V N 1.537 121.542 119.914 0.150 0.000 2.733 333 V HA 0.511 4.630 4.120 -0.000 0.000 0.306 333 V C -0.273 175.869 176.094 0.080 0.000 1.084 333 V CA -0.810 61.564 62.300 0.124 0.000 0.905 333 V CB 2.810 34.715 31.823 0.136 0.000 1.010 333 V HN 0.603 nan 8.190 nan 0.000 0.424 334 R N 3.035 123.578 120.500 0.072 0.000 2.476 334 R HA 0.841 5.181 4.340 -0.000 0.000 0.305 334 R C -2.114 174.217 176.300 0.052 0.000 0.965 334 R CA -0.343 55.796 56.100 0.064 0.000 0.867 334 R CB 2.044 32.433 30.300 0.149 0.000 1.176 334 R HN 0.546 nan 8.270 nan 0.000 0.447 335 V N 4.081 123.977 119.914 -0.030 0.000 2.577 335 V HA 0.391 4.511 4.120 -0.000 0.000 0.303 335 V C -1.075 175.063 176.094 0.074 0.000 1.042 335 V CA -0.869 61.434 62.300 0.005 0.000 0.872 335 V CB 2.071 33.872 31.823 -0.038 0.000 0.998 335 V HN 0.797 nan 8.190 nan 0.000 0.423 336 D N 3.911 124.370 120.400 0.098 0.000 2.492 336 D HA 0.722 5.361 4.640 -0.000 0.000 0.248 336 D C -0.401 175.892 176.300 -0.012 0.000 1.101 336 D CA -0.015 54.051 54.000 0.109 0.000 0.840 336 D CB 2.478 43.335 40.800 0.096 0.000 1.209 336 D HN 0.748 nan 8.370 nan 0.000 0.524 337 A N 2.508 125.328 122.820 0.001 0.000 2.393 337 A HA 0.638 4.958 4.320 -0.000 0.000 0.306 337 A C -0.688 176.933 177.584 0.062 0.000 1.050 337 A CA -0.770 51.262 52.037 -0.007 0.000 0.724 337 A CB 1.936 20.924 19.000 -0.021 0.000 1.248 337 A HN 0.374 nan 8.150 nan 0.000 0.424 338 K N 2.208 122.728 120.400 0.201 0.000 2.541 338 K HA 0.616 4.936 4.320 -0.000 0.000 0.250 338 K C -2.034 174.909 176.600 0.572 0.000 0.950 338 K CA -0.418 56.061 56.287 0.320 0.000 0.805 338 K CB 1.028 33.742 32.500 0.357 0.000 1.166 338 K HN 0.478 nan 8.250 nan 0.000 0.430 339 F N 3.355 123.349 119.950 0.074 0.000 2.469 339 F HA 0.410 4.937 4.527 -0.000 0.000 0.332 339 F C 0.033 175.872 175.800 0.064 0.000 1.103 339 F CA -0.955 57.101 58.000 0.094 0.000 0.979 339 F CB 1.876 40.922 39.000 0.077 0.000 1.137 339 F HN 0.224 nan 8.300 nan 0.000 0.463 340 V N 0.772 120.783 119.914 0.161 0.000 2.864 340 V HA 0.591 4.711 4.120 -0.000 0.000 0.314 340 V C -1.297 174.812 176.094 0.024 0.000 1.073 340 V CA -1.124 61.223 62.300 0.078 0.000 0.956 340 V CB 1.604 33.475 31.823 0.080 0.000 1.023 340 V HN 0.508 nan 8.190 nan 0.000 0.435 341 Y N 2.310 122.664 120.300 0.090 0.000 2.309 341 Y HA 0.663 5.213 4.550 -0.000 0.000 0.327 341 Y C 1.163 177.027 175.900 -0.061 0.000 1.172 341 Y CA 0.605 58.713 58.100 0.013 0.000 1.280 341 Y CB 1.539 40.024 38.460 0.041 0.000 1.234 341 Y HN 1.086 nan 8.280 nan 0.000 0.512 342 T N -2.069 112.523 114.554 0.064 0.000 2.696 342 T HA 0.360 4.710 4.350 -0.000 0.000 0.291 342 T C -0.079 174.527 174.700 -0.158 0.000 1.095 342 T CA -1.057 61.000 62.100 -0.072 0.000 1.026 342 T CB 1.142 69.992 68.868 -0.031 0.000 1.390 342 T HN 0.422 nan 8.240 nan 0.000 0.513 343 N N -0.208 118.341 118.700 -0.250 0.000 2.270 343 N HA 0.253 4.993 4.740 -0.000 0.000 0.198 343 N C 0.022 175.588 175.510 0.093 0.000 1.117 343 N CA -0.316 52.603 53.050 -0.220 0.000 0.845 343 N CB -0.111 38.100 38.487 -0.461 0.000 0.980 343 N HN 0.485 nan 8.380 nan 0.000 0.486 344 N N 0.957 119.742 118.700 0.141 0.000 2.399 344 N HA 0.155 4.895 4.740 -0.000 0.000 0.250 344 N C -2.551 173.024 175.510 0.107 0.000 1.272 344 N CA -1.380 51.782 53.050 0.187 0.000 0.928 344 N CB 0.478 39.045 38.487 0.133 0.000 1.158 344 N HN -0.084 nan 8.380 nan 0.000 0.463 345 P HA -0.160 nan 4.420 nan 0.000 0.263 345 P C -0.289 177.069 177.300 0.097 0.000 1.175 345 P CA 0.525 63.691 63.100 0.110 0.000 0.761 345 P CB 0.399 32.155 31.700 0.093 0.000 0.794 346 M N 3.034 122.724 119.600 0.149 0.000 2.338 346 M HA -0.025 4.454 4.480 -0.000 0.000 0.360 346 M C -0.510 175.862 176.300 0.121 0.000 1.547 346 M CA 1.100 56.505 55.300 0.175 0.000 1.001 346 M CB -0.098 32.680 32.600 0.297 0.000 2.008 346 M HN 0.246 nan 8.290 nan 0.000 0.464 347 S N 3.977 119.683 115.700 0.011 0.000 2.508 347 S HA 0.782 5.252 4.470 -0.000 0.000 0.284 347 S C 0.364 175.062 174.600 0.163 0.000 1.192 347 S CA -0.396 57.710 58.200 -0.157 0.000 1.070 347 S CB 1.716 64.376 63.200 -0.900 0.000 1.004 347 S HN 0.952 nan 8.310 nan 0.000 0.493 348 G N 0.982 110.033 108.800 0.418 0.000 3.495 348 G HA2 0.647 4.607 3.960 -0.000 0.000 0.178 348 G HA3 0.647 4.607 3.960 -0.000 0.000 0.178 348 G C -1.212 174.098 174.900 0.683 0.000 1.262 348 G CA -0.042 45.435 45.100 0.627 0.000 1.096 348 G HN 0.903 nan 8.290 nan 0.000 0.727 349 A N -0.241 122.943 122.820 0.606 0.000 2.288 349 A HA 0.788 5.107 4.320 -0.000 0.000 0.320 349 A C -1.592 176.316 177.584 0.539 0.000 1.217 349 A CA -0.555 51.769 52.037 0.478 0.000 0.840 349 A CB 0.363 19.394 19.000 0.051 0.000 1.179 349 A HN 0.910 nan 8.150 nan 0.000 0.504 350 F N 2.698 122.809 119.950 0.269 0.000 2.607 350 F HA 0.427 4.953 4.527 -0.000 0.000 0.322 350 F C 0.506 176.343 175.800 0.061 0.000 1.176 350 F CA -1.056 57.073 58.000 0.216 0.000 0.977 350 F CB 1.146 40.136 39.000 -0.016 0.000 1.242 350 F HN 0.784 nan 8.300 nan 0.000 0.465 351 R N 4.170 125.039 120.500 0.615 0.000 4.489 351 R HA -0.121 4.219 4.340 -0.000 0.000 0.116 351 R C 0.756 177.094 176.300 0.064 0.000 0.264 351 R CA 1.876 58.132 56.100 0.260 0.000 0.826 351 R CB -0.844 29.672 30.300 0.361 0.000 1.062 351 R HN 1.124 nan 8.270 nan 0.000 0.237 352 G N 2.897 111.676 108.800 -0.035 0.000 2.901 352 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.194 352 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.194 352 G C 0.405 175.353 174.900 0.081 0.000 1.020 352 G CA -0.192 44.893 45.100 -0.024 0.000 0.787 352 G HN 0.651 nan 8.290 nan 0.000 0.477 353 F N 0.784 120.727 119.950 -0.012 0.000 3.067 353 F HA -0.172 4.355 4.527 -0.000 0.000 0.279 353 F C 1.907 177.688 175.800 -0.031 0.000 0.945 353 F CA 1.091 59.075 58.000 -0.026 0.000 0.948 353 F CB -1.011 37.949 39.000 -0.067 0.000 0.898 353 F HN 1.695 nan 8.300 nan 0.000 0.746 354 G N -1.289 107.612 108.800 0.168 0.000 2.179 354 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.260 354 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.260 354 G C 0.575 175.499 174.900 0.040 0.000 0.977 354 G CA 0.244 45.403 45.100 0.098 0.000 0.641 354 G HN 0.462 nan 8.290 nan 0.000 0.533 355 V N 1.041 120.955 119.914 -0.000 0.000 2.535 355 V HA -0.014 4.106 4.120 -0.000 0.000 0.246 355 V C 0.648 176.710 176.094 -0.053 0.000 1.045 355 V CA 2.307 64.576 62.300 -0.052 0.000 1.058 355 V CB -0.500 31.229 31.823 -0.158 0.000 0.689 355 V HN 0.320 nan 8.190 nan 0.000 0.461 356 P HA -0.167 nan 4.420 nan 0.000 0.215 356 P C 1.572 178.807 177.300 -0.109 0.000 1.153 356 P CA 1.309 64.349 63.100 -0.100 0.000 0.853 356 P CB 0.012 31.633 31.700 -0.132 0.000 0.788 357 Q N -0.385 119.367 119.800 -0.080 0.000 2.050 357 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 357 Q C 2.280 178.228 176.000 -0.087 0.000 0.980 357 Q CA 2.046 57.810 55.803 -0.064 0.000 0.840 357 Q CB -1.380 27.349 28.738 -0.015 0.000 0.898 357 Q HN 0.170 nan 8.270 nan 0.000 0.424 358 A N 0.583 123.369 122.820 -0.057 0.000 1.969 358 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 358 A C 2.231 179.665 177.584 -0.250 0.000 1.169 358 A CA 1.612 53.619 52.037 -0.050 0.000 0.635 358 A CB -0.782 18.260 19.000 0.071 0.000 0.810 358 A HN 0.457 nan 8.150 nan 0.000 0.445 359 S N -0.308 115.198 115.700 -0.323 0.000 2.383 359 S HA -0.114 4.356 4.470 -0.000 0.000 0.227 359 S C 1.740 175.904 174.600 -0.726 0.000 1.026 359 S CA 1.348 59.115 58.200 -0.722 0.000 0.981 359 S CB -0.895 62.147 63.200 -0.264 0.000 0.818 359 S HN 0.244 nan 8.310 nan 0.000 0.472 360 V N 1.386 121.050 119.914 -0.416 0.000 2.295 360 V HA -0.207 3.912 4.120 -0.000 0.000 0.246 360 V C 2.946 178.662 176.094 -0.630 0.000 1.049 360 V CA 1.676 63.764 62.300 -0.354 0.000 1.024 360 V CB -1.318 30.395 31.823 -0.185 0.000 0.648 360 V HN 0.842 nan 8.190 nan 0.000 0.447 361 C N 1.218 120.090 119.300 -0.713 0.000 2.413 361 C HA -0.224 4.236 4.460 -0.000 0.000 0.277 361 C C 2.979 177.557 174.990 -0.686 0.000 1.228 361 C CA 1.747 60.127 59.018 -1.064 0.000 1.731 361 C CB -1.332 26.169 27.740 -0.399 0.000 2.042 361 C HN 0.824 nan 8.230 nan 0.000 0.468 362 H N -1.122 117.798 119.070 -0.249 0.000 2.403 362 H HA 0.026 4.582 4.556 -0.000 0.000 0.298 362 H C 1.632 176.947 175.328 -0.022 0.000 1.059 362 H CA 1.170 57.176 56.048 -0.069 0.000 1.363 362 H CB -0.517 29.265 29.762 0.033 0.000 1.410 362 H HN 0.423 nan 8.280 nan 0.000 0.528 363 E N 1.285 121.422 120.200 -0.105 0.000 2.208 363 E HA -0.036 4.314 4.350 -0.000 0.000 0.193 363 E C 2.499 179.096 176.600 -0.006 0.000 0.988 363 E CA 0.815 57.246 56.400 0.051 0.000 0.828 363 E CB -0.440 29.238 29.700 -0.035 0.000 0.763 363 E HN 0.710 nan 8.360 nan 0.000 0.478 364 G N 1.043 109.766 108.800 -0.128 0.000 2.408 364 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 364 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 364 G C 1.540 176.534 174.900 0.156 0.000 1.150 364 G CA 0.261 45.375 45.100 0.024 0.000 0.776 364 G HN 0.136 nan 8.290 nan 0.000 0.542 365 Q N -0.209 119.664 119.800 0.123 0.000 2.016 365 Q HA 0.014 4.353 4.340 -0.000 0.000 0.200 365 Q C 2.797 178.856 176.000 0.098 0.000 0.978 365 Q CA 0.771 56.676 55.803 0.169 0.000 0.833 365 Q CB -0.453 28.388 28.738 0.172 0.000 0.895 365 Q HN 0.323 nan 8.270 nan 0.000 0.427 366 M N 0.927 120.565 119.600 0.064 0.000 2.082 366 M HA -0.189 4.291 4.480 -0.000 0.000 0.258 366 M C 1.754 178.058 176.300 0.007 0.000 1.071 366 M CA 1.487 56.780 55.300 -0.011 0.000 1.103 366 M CB -1.590 30.964 32.600 -0.076 0.000 1.307 366 M HN 0.308 nan 8.290 nan 0.000 0.409 367 N N -0.120 118.602 118.700 0.037 0.000 2.348 367 N HA -0.109 4.631 4.740 -0.000 0.000 0.185 367 N C 1.605 177.144 175.510 0.047 0.000 1.019 367 N CA 0.926 54.001 53.050 0.043 0.000 0.880 367 N CB -0.028 38.492 38.487 0.056 0.000 0.965 367 N HN 0.381 nan 8.380 nan 0.000 0.437 368 A N 0.928 123.786 122.820 0.064 0.000 1.897 368 A HA -0.010 4.310 4.320 -0.000 0.000 0.215 368 A C 2.097 179.708 177.584 0.045 0.000 1.181 368 A CA 0.700 52.777 52.037 0.066 0.000 0.620 368 A CB -0.446 18.613 19.000 0.099 0.000 0.821 368 A HN 0.149 nan 8.150 nan 0.000 0.443 369 L N -0.702 120.543 121.223 0.037 0.000 2.093 369 L HA -0.149 4.190 4.340 -0.000 0.000 0.208 369 L C 3.016 179.891 176.870 0.008 0.000 1.085 369 L CA 0.934 55.787 54.840 0.021 0.000 0.755 369 L CB -0.476 41.587 42.059 0.007 0.000 0.904 369 L HN 0.442 nan 8.230 nan 0.000 0.435 370 A N -0.192 122.630 122.820 0.004 0.000 2.015 370 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 370 A C 2.383 179.972 177.584 0.009 0.000 1.163 370 A CA 1.617 53.656 52.037 0.003 0.000 0.646 370 A CB -0.319 18.685 19.000 0.007 0.000 0.806 370 A HN 0.313 nan 8.150 nan 0.000 0.448 371 K N -0.589 119.820 120.400 0.015 0.000 2.186 371 K HA 0.140 4.460 4.320 -0.000 0.000 0.202 371 K C 1.634 178.241 176.600 0.011 0.000 1.052 371 K CA 0.838 57.133 56.287 0.013 0.000 0.965 371 K CB -0.134 32.378 32.500 0.020 0.000 0.746 371 K HN 0.353 nan 8.250 nan 0.000 0.457 372 A N 0.468 123.297 122.820 0.015 0.000 2.251 372 A HA 0.189 4.509 4.320 -0.000 0.000 0.209 372 A C 1.061 178.651 177.584 0.010 0.000 1.187 372 A CA 0.155 52.200 52.037 0.014 0.000 0.823 372 A CB 0.092 19.104 19.000 0.020 0.000 0.846 372 A HN 0.278 nan 8.150 nan 0.000 0.486 373 L N -1.859 119.368 121.223 0.007 0.000 3.298 373 L HA 0.274 4.614 4.340 -0.000 0.000 0.296 373 L C 1.295 178.166 176.870 0.001 0.000 1.237 373 L CA 0.199 55.041 54.840 0.004 0.000 1.038 373 L CB 0.276 42.336 42.059 0.002 0.000 1.423 373 L HN 0.405 nan 8.230 nan 0.000 0.605 374 G N 1.405 110.205 108.800 -0.000 0.000 2.361 374 G HA2 -0.319 3.640 3.960 -0.000 0.000 0.294 374 G HA3 -0.319 3.640 3.960 -0.000 0.000 0.294 374 G C 0.210 175.108 174.900 -0.005 0.000 1.004 374 G CA 0.740 45.837 45.100 -0.004 0.000 0.870 374 G HN 0.340 nan 8.290 nan 0.000 0.510 375 M N -0.539 119.060 119.600 -0.002 0.000 2.444 375 M HA 0.372 4.852 4.480 -0.000 0.000 0.319 375 M C 0.181 176.485 176.300 0.007 0.000 1.183 375 M CA -0.810 54.490 55.300 0.002 0.000 1.032 375 M CB 1.038 33.638 32.600 -0.000 0.000 1.569 375 M HN 0.129 nan 8.290 nan 0.000 0.468 376 D N 2.830 123.242 120.400 0.020 0.000 2.348 376 D HA 0.142 4.782 4.640 -0.000 0.000 0.253 376 D C -1.482 174.864 176.300 0.077 0.000 1.161 376 D CA -1.566 52.462 54.000 0.046 0.000 0.876 376 D CB 1.018 41.866 40.800 0.079 0.000 1.160 376 D HN 0.218 nan 8.370 nan 0.000 0.459 377 P HA -0.247 nan 4.420 nan 0.000 0.218 377 P C 1.328 178.676 177.300 0.080 0.000 1.150 377 P CA 1.005 64.156 63.100 0.086 0.000 0.841 377 P CB 0.238 32.010 31.700 0.120 0.000 0.784 378 I N 0.601 121.247 120.570 0.127 0.000 2.235 378 I HA -0.124 4.046 4.170 -0.000 0.000 0.241 378 I C 2.151 178.299 176.117 0.051 0.000 1.085 378 I CA 1.369 62.714 61.300 0.076 0.000 1.378 378 I CB -1.530 36.510 38.000 0.067 0.000 1.076 378 I HN -0.019 nan 8.210 nan 0.000 0.415 379 D N 0.987 121.423 120.400 0.059 0.000 2.092 379 D HA -0.218 4.422 4.640 -0.000 0.000 0.193 379 D C 2.229 178.533 176.300 0.007 0.000 0.994 379 D CA 1.287 55.308 54.000 0.035 0.000 0.828 379 D CB -0.218 40.604 40.800 0.037 0.000 0.963 379 D HN 0.306 nan 8.370 nan 0.000 0.450 380 I N 0.756 121.320 120.570 -0.010 0.000 2.530 380 I HA -0.274 3.896 4.170 -0.000 0.000 0.257 380 I C 2.299 178.352 176.117 -0.107 0.000 1.179 380 I CA 1.069 62.338 61.300 -0.052 0.000 1.440 380 I CB 0.136 38.100 38.000 -0.060 0.000 1.087 380 I HN -0.073 nan 8.210 nan 0.000 0.440 381 R N 0.348 120.798 120.500 -0.084 0.000 2.057 381 R HA 0.029 4.369 4.340 -0.000 0.000 0.224 381 R C 2.273 178.592 176.300 0.031 0.000 1.136 381 R CA 1.334 57.378 56.100 -0.092 0.000 0.968 381 R CB -0.240 30.079 30.300 0.032 0.000 0.863 381 R HN 0.330 nan 8.270 nan 0.000 0.433 382 I N 1.252 121.846 120.570 0.040 0.000 2.315 382 I HA -0.303 3.867 4.170 -0.000 0.000 0.251 382 I C 2.297 178.442 176.117 0.046 0.000 1.125 382 I CA 0.931 62.261 61.300 0.050 0.000 1.392 382 I CB -0.262 37.760 38.000 0.036 0.000 1.065 382 I HN 0.163 nan 8.210 nan 0.000 0.424 383 L N 0.950 122.186 121.223 0.022 0.000 2.056 383 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 383 L C 1.808 178.699 176.870 0.035 0.000 1.078 383 L CA 1.952 56.803 54.840 0.019 0.000 0.749 383 L CB -0.598 41.460 42.059 -0.002 0.000 0.901 383 L HN 0.230 nan 8.230 nan 0.000 0.433 384 N N 0.034 118.752 118.700 0.029 0.000 2.270 384 N HA 0.191 4.931 4.740 -0.000 0.000 0.198 384 N C 0.340 175.989 175.510 0.233 0.000 1.117 384 N CA 0.564 53.665 53.050 0.085 0.000 0.845 384 N CB 0.100 38.580 38.487 -0.012 0.000 0.980 384 N HN 0.329 nan 8.380 nan 0.000 0.486 385 A N 0.715 123.662 122.820 0.212 0.000 2.498 385 A HA 0.075 4.395 4.320 -0.000 0.000 0.239 385 A C 0.093 177.796 177.584 0.199 0.000 1.068 385 A CA -0.060 52.101 52.037 0.208 0.000 0.766 385 A CB -0.145 18.936 19.000 0.134 0.000 1.003 385 A HN 0.348 nan 8.150 nan 0.000 0.497 386 H N 0.648 119.732 119.070 0.023 0.000 2.790 386 H HA 0.265 4.821 4.556 -0.000 0.000 0.358 386 H C 0.015 175.339 175.328 -0.006 0.000 1.103 386 H CA 0.318 56.358 56.048 -0.013 0.000 1.426 386 H CB 0.449 30.174 29.762 -0.061 0.000 1.424 386 H HN 0.720 nan 8.280 nan 0.000 0.599 387 Q N 0.788 120.645 119.800 0.095 0.000 2.511 387 Q HA 0.268 4.607 4.340 -0.000 0.000 0.289 387 Q C -1.088 174.915 176.000 0.004 0.000 1.021 387 Q CA -1.016 54.814 55.803 0.045 0.000 0.785 387 Q CB 2.658 31.419 28.738 0.038 0.000 1.472 387 Q HN 0.329 nan 8.270 nan 0.000 0.411 388 V N 1.478 121.393 119.914 0.002 0.000 2.509 388 V HA 0.205 4.325 4.120 -0.000 0.000 0.297 388 V C 1.171 177.254 176.094 -0.019 0.000 1.014 388 V CA 2.219 64.511 62.300 -0.013 0.000 1.127 388 V CB 0.037 31.856 31.823 -0.006 0.000 0.925 388 V HN 1.119 nan 8.190 nan 0.000 0.480 389 G N 3.730 112.510 108.800 -0.035 0.000 2.316 389 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.203 389 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.203 389 G C 0.496 175.369 174.900 -0.046 0.000 0.999 389 G CA 0.120 45.200 45.100 -0.032 0.000 0.649 389 G HN 1.377 nan 8.290 nan 0.000 0.489 390 A N 0.330 123.111 122.820 -0.066 0.000 2.409 390 A HA 0.583 4.902 4.320 -0.000 0.000 0.246 390 A C 0.487 177.995 177.584 -0.127 0.000 1.099 390 A CA 1.227 53.208 52.037 -0.093 0.000 0.789 390 A CB 0.356 19.273 19.000 -0.139 0.000 1.053 390 A HN 0.681 nan 8.150 nan 0.000 0.503 391 K N 0.478 120.809 120.400 -0.115 0.000 2.292 391 K HA 0.543 4.863 4.320 -0.000 0.000 0.257 391 K C -1.384 175.083 176.600 -0.222 0.000 0.940 391 K CA -0.653 55.565 56.287 -0.115 0.000 0.811 391 K CB 0.706 33.210 32.500 0.006 0.000 1.120 391 K HN 0.479 nan 8.250 nan 0.000 0.428 392 L N 2.684 123.721 121.223 -0.310 0.000 2.439 392 L HA 0.322 4.662 4.340 -0.000 0.000 0.259 392 L C 1.358 177.804 176.870 -0.707 0.000 1.129 392 L CA 0.349 54.938 54.840 -0.419 0.000 0.803 392 L CB 0.954 42.809 42.059 -0.340 0.000 1.161 392 L HN 0.887 nan 8.230 nan 0.000 0.462 393 A N 0.109 122.481 122.820 -0.746 0.000 2.186 393 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 393 A C 1.635 178.762 177.584 -0.762 0.000 1.159 393 A CA 1.872 53.257 52.037 -1.087 0.000 0.680 393 A CB -1.018 17.704 19.000 -0.464 0.000 0.787 393 A HN 0.867 nan 8.150 nan 0.000 0.467 394 T N -5.426 108.841 114.554 -0.478 0.000 3.086 394 T HA 0.429 4.779 4.350 -0.000 0.000 0.250 394 T C 1.335 175.922 174.700 -0.189 0.000 1.074 394 T CA 0.979 62.921 62.100 -0.263 0.000 0.988 394 T CB 0.218 68.966 68.868 -0.199 0.000 0.988 394 T HN 1.605 nan 8.240 nan 0.000 0.530 395 G N 0.941 109.598 108.800 -0.238 0.000 2.176 395 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.253 395 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.253 395 G C -0.118 174.728 174.900 -0.090 0.000 0.979 395 G CA 0.180 45.232 45.100 -0.080 0.000 0.641 395 G HN 0.833 nan 8.290 nan 0.000 0.530 396 Q N 0.198 119.914 119.800 -0.139 0.000 2.327 396 Q HA 0.564 4.904 4.340 -0.000 0.000 0.254 396 Q C -0.281 175.644 176.000 -0.126 0.000 0.952 396 Q CA -0.295 55.438 55.803 -0.117 0.000 0.884 396 Q CB 1.567 30.229 28.738 -0.126 0.000 1.224 396 Q HN 0.520 nan 8.270 nan 0.000 0.422 397 V N 6.115 125.973 119.914 -0.093 0.000 2.417 397 V HA 0.331 4.451 4.120 -0.000 0.000 0.291 397 V C -0.480 175.561 176.094 -0.089 0.000 1.024 397 V CA -0.717 61.528 62.300 -0.092 0.000 0.861 397 V CB 1.312 33.100 31.823 -0.059 0.000 0.985 397 V HN 0.788 nan 8.190 nan 0.000 0.436 398 L N 6.534 127.690 121.223 -0.110 0.000 2.500 398 L HA 0.274 4.614 4.340 -0.000 0.000 0.272 398 L C 1.108 177.946 176.870 -0.054 0.000 1.149 398 L CA 0.423 55.211 54.840 -0.087 0.000 0.897 398 L CB 0.357 42.355 42.059 -0.103 0.000 1.178 398 L HN 0.762 nan 8.230 nan 0.000 0.473 399 E N 2.140 122.317 120.200 -0.039 0.000 2.431 399 E HA 0.032 4.382 4.350 -0.000 0.000 0.200 399 E C -0.307 176.283 176.600 -0.017 0.000 0.995 399 E CA 0.083 56.468 56.400 -0.026 0.000 0.915 399 E CB 0.526 30.212 29.700 -0.024 0.000 0.930 399 E HN 0.830 nan 8.360 nan 0.000 0.496 400 N N -1.773 116.918 118.700 -0.014 0.000 3.116 400 N HA 0.033 4.773 4.740 -0.000 0.000 0.244 400 N C -1.023 174.486 175.510 -0.001 0.000 1.485 400 N CA -0.589 52.458 53.050 -0.005 0.000 0.884 400 N CB 1.155 39.640 38.487 -0.003 0.000 1.415 400 N HN -0.176 nan 8.380 nan 0.000 0.524 401 S N -0.989 114.714 115.700 0.005 0.000 3.272 401 S HA -0.090 4.380 4.470 -0.000 0.000 0.355 401 S C -1.026 173.580 174.600 0.011 0.000 0.875 401 S CA 0.349 58.554 58.200 0.009 0.000 1.357 401 S CB -1.297 61.908 63.200 0.009 0.000 1.069 401 S HN 0.929 nan 8.310 nan 0.000 0.561 402 V N 3.551 123.473 119.914 0.014 0.000 2.498 402 V HA 0.622 4.742 4.120 -0.000 0.000 0.283 402 V C 0.810 176.917 176.094 0.020 0.000 1.015 402 V CA -0.091 62.222 62.300 0.021 0.000 0.867 402 V CB 1.355 33.194 31.823 0.027 0.000 1.025 402 V HN 0.838 nan 8.190 nan 0.000 0.441 403 G N 2.576 111.386 108.800 0.016 0.000 4.331 403 G HA2 0.243 4.203 3.960 -0.000 0.000 0.299 403 G HA3 0.243 4.203 3.960 -0.000 0.000 0.299 403 G C 0.738 175.643 174.900 0.009 0.000 1.158 403 G CA -0.089 45.018 45.100 0.013 0.000 0.916 403 G HN 0.579 nan 8.290 nan 0.000 0.553 404 L N 0.435 121.664 121.223 0.010 0.000 2.017 404 L HA 0.082 4.422 4.340 -0.000 0.000 0.208 404 L C 2.458 179.334 176.870 0.011 0.000 1.073 404 L CA 1.761 56.601 54.840 -0.001 0.000 0.745 404 L CB -0.328 41.721 42.059 -0.017 0.000 0.894 404 L HN 0.319 nan 8.230 nan 0.000 0.432 405 I N -0.619 119.965 120.570 0.023 0.000 2.286 405 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 405 I C 2.495 178.621 176.117 0.014 0.000 1.115 405 I CA 1.471 62.787 61.300 0.026 0.000 1.392 405 I CB -0.400 37.618 38.000 0.030 0.000 1.065 405 I HN 0.442 nan 8.210 nan 0.000 0.418 406 E N 0.842 121.048 120.200 0.010 0.000 2.106 406 E HA -0.230 4.120 4.350 -0.000 0.000 0.192 406 E C 2.144 178.743 176.600 -0.002 0.000 0.984 406 E CA 1.963 58.366 56.400 0.005 0.000 0.806 406 E CB 0.073 29.777 29.700 0.006 0.000 0.750 406 E HN 0.564 nan 8.360 nan 0.000 0.458 407 T N -1.164 113.388 114.554 -0.003 0.000 2.962 407 T HA -0.079 4.271 4.350 -0.000 0.000 0.270 407 T C 1.883 176.571 174.700 -0.019 0.000 1.088 407 T CA 0.659 62.753 62.100 -0.011 0.000 1.127 407 T CB -0.167 68.695 68.868 -0.011 0.000 0.883 407 T HN 0.110 nan 8.240 nan 0.000 0.493 408 L N 0.151 121.367 121.223 -0.011 0.000 2.162 408 L HA 0.123 4.463 4.340 -0.000 0.000 0.205 408 L C 2.922 179.769 176.870 -0.038 0.000 1.086 408 L CA 1.186 56.015 54.840 -0.019 0.000 0.778 408 L CB -0.270 41.795 42.059 0.009 0.000 0.928 408 L HN 0.311 nan 8.230 nan 0.000 0.446 409 E N -0.285 119.902 120.200 -0.021 0.000 2.033 409 E HA -0.126 4.224 4.350 -0.000 0.000 0.189 409 E C 2.075 178.656 176.600 -0.031 0.000 0.979 409 E CA 0.506 56.894 56.400 -0.021 0.000 0.802 409 E CB 0.086 29.784 29.700 -0.003 0.000 0.763 409 E HN 0.184 nan 8.360 nan 0.000 0.449 410 K N 0.970 121.356 120.400 -0.023 0.000 2.063 410 K HA -0.119 4.201 4.320 -0.000 0.000 0.208 410 K C 2.122 178.698 176.600 -0.040 0.000 1.048 410 K CA 1.232 57.505 56.287 -0.023 0.000 0.928 410 K CB -0.417 32.074 32.500 -0.014 0.000 0.713 410 K HN 0.110 nan 8.250 nan 0.000 0.442 411 A N 1.520 124.307 122.820 -0.055 0.000 1.855 411 A HA -0.180 4.139 4.320 -0.000 0.000 0.215 411 A C 2.313 179.818 177.584 -0.131 0.000 1.191 411 A CA 1.672 53.662 52.037 -0.079 0.000 0.613 411 A CB -0.540 18.412 19.000 -0.080 0.000 0.829 411 A HN 0.307 nan 8.150 nan 0.000 0.442 412 R N -0.076 120.315 120.500 -0.183 0.000 2.096 412 R HA -0.235 4.105 4.340 -0.000 0.000 0.240 412 R C 2.215 178.417 176.300 -0.162 0.000 1.139 412 R CA 2.085 57.998 56.100 -0.311 0.000 0.952 412 R CB -0.395 29.738 30.300 -0.279 0.000 0.854 412 R HN 0.729 nan 8.270 nan 0.000 0.436 413 E N 0.338 120.493 120.200 -0.076 0.000 2.049 413 E HA -0.290 4.060 4.350 -0.000 0.000 0.198 413 E C 1.890 178.478 176.600 -0.020 0.000 1.007 413 E CA 1.816 58.201 56.400 -0.025 0.000 0.809 413 E CB -0.029 29.663 29.700 -0.013 0.000 0.749 413 E HN 0.095 nan 8.360 nan 0.000 0.450 414 K N 0.464 120.845 120.400 -0.033 0.000 2.097 414 K HA -0.101 4.219 4.320 -0.000 0.000 0.206 414 K C 1.767 178.356 176.600 -0.018 0.000 1.049 414 K CA 1.429 57.703 56.287 -0.021 0.000 0.933 414 K CB -0.531 31.954 32.500 -0.024 0.000 0.717 414 K HN 0.254 nan 8.250 nan 0.000 0.442 415 A N -0.022 122.770 122.820 -0.047 0.000 1.883 415 A HA -0.140 4.179 4.320 -0.000 0.000 0.217 415 A C 2.317 179.926 177.584 0.042 0.000 1.186 415 A CA 1.955 53.976 52.037 -0.026 0.000 0.624 415 A CB -0.938 17.990 19.000 -0.120 0.000 0.822 415 A HN 0.104 nan 8.150 nan 0.000 0.444 416 V N 0.223 120.173 119.914 0.060 0.000 2.252 416 V HA -0.325 3.795 4.120 -0.000 0.000 0.249 416 V C 2.574 178.703 176.094 0.059 0.000 1.056 416 V CA 2.484 64.844 62.300 0.101 0.000 1.022 416 V CB -0.772 31.110 31.823 0.099 0.000 0.641 416 V HN 0.796 nan 8.190 nan 0.000 0.445 417 E N -0.163 120.058 120.200 0.036 0.000 2.204 417 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 417 E C 1.859 178.473 176.600 0.024 0.000 0.990 417 E CA 1.838 58.253 56.400 0.026 0.000 0.821 417 E CB 0.157 29.866 29.700 0.016 0.000 0.750 417 E HN 0.651 nan 8.360 nan 0.000 0.477 418 V N -2.190 117.739 119.914 0.025 0.000 3.484 418 V HA 0.153 4.273 4.120 -0.000 0.000 0.252 418 V C 1.670 177.782 176.094 0.030 0.000 1.282 418 V CA 0.642 62.956 62.300 0.023 0.000 1.104 418 V CB 0.213 32.045 31.823 0.015 0.000 0.868 418 V HN 0.323 nan 8.190 nan 0.000 0.457 419 M N -0.358 119.269 119.600 0.045 0.000 2.289 419 M HA 0.700 5.179 4.480 -0.000 0.000 0.335 419 M C 1.005 177.347 176.300 0.069 0.000 0.961 419 M CA 0.445 55.778 55.300 0.054 0.000 1.018 419 M CB 1.182 33.819 32.600 0.062 0.000 1.678 419 M HN 0.494 nan 8.290 nan 0.000 0.589 420 G N 2.388 111.234 108.800 0.077 0.000 2.385 420 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.294 420 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.294 420 G C -0.440 174.524 174.900 0.106 0.000 1.070 420 G CA 0.075 45.220 45.100 0.075 0.000 1.172 420 G HN 0.671 nan 8.290 nan 0.000 0.516 421 Y N 0.000 120.303 120.300 0.005 0.000 2.660 421 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 421 Y CA 0.000 58.103 58.100 0.006 0.000 1.940 421 Y CB 0.000 38.464 38.460 0.007 0.000 1.050 421 Y HN 0.000 nan 8.280 nan 0.000 0.758