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 3l5w_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVTLKESGPG ILQPSQTLSL TcSFSGFSLS TYGMGVGWIR QPSGKGLEWL DATA SEQUENCE AHIWWDDVKR YNPALKSRLT ISKDTSGSQV FLKIASVDTS DTATYYcARM DATA SEQUENCE GSDYDVWFDY WGQGTLVTVS AASTKGPSVF PLAPSSKSTS GGTAALGcLV DATA SEQUENCE KDYFPEPVTV SWNSGALTSG VHTFPAVLQS SGLYSLSSVV TVPSSSLGTQ DATA SEQUENCE TYIcNVNHKP SNTKVDKKVE P VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.903 176.000 -0.161 0.000 1.003 1 Q CA 0.000 55.793 55.803 -0.017 0.000 1.022 1 Q CB 0.000 28.793 28.738 0.091 0.000 1.108 2 V N 2.003 121.658 119.914 -0.432 0.000 2.823 2 V HA 0.754 4.873 4.120 -0.001 0.000 0.312 2 V C -0.730 175.219 176.094 -0.242 0.000 1.072 2 V CA -0.010 62.020 62.300 -0.450 0.000 0.937 2 V CB 1.979 33.183 31.823 -1.031 0.000 1.013 2 V HN 0.489 nan 8.190 nan 0.000 0.430 3 T N 1.988 116.532 114.554 -0.017 0.000 2.909 3 T HA 0.866 5.216 4.350 -0.001 0.000 0.299 3 T C -1.285 173.505 174.700 0.150 0.000 1.073 3 T CA -0.668 61.476 62.100 0.073 0.000 0.999 3 T CB 1.698 70.606 68.868 0.067 0.000 1.098 3 T HN 0.274 nan 8.240 nan 0.000 0.477 4 L N 1.258 122.575 121.223 0.157 0.000 2.354 4 L HA 0.838 5.177 4.340 -0.001 0.000 0.264 4 L C -0.426 176.509 176.870 0.109 0.000 1.008 4 L CA -0.832 54.106 54.840 0.163 0.000 0.819 4 L CB 2.305 44.441 42.059 0.129 0.000 1.339 4 L HN 0.888 nan 8.230 nan 0.000 0.420 5 K N 1.138 121.587 120.400 0.080 0.000 2.615 5 K HA 0.554 4.873 4.320 -0.001 0.000 0.249 5 K C -1.469 175.169 176.600 0.064 0.000 0.977 5 K CA -0.465 55.859 56.287 0.062 0.000 0.833 5 K CB 1.421 33.946 32.500 0.042 0.000 1.208 5 K HN 0.538 nan 8.250 nan 0.000 0.443 6 E N 1.254 121.506 120.200 0.085 0.000 2.242 6 E HA 0.426 4.776 4.350 -0.001 0.000 0.275 6 E C -0.979 175.693 176.600 0.121 0.000 1.002 6 E CA -0.554 55.944 56.400 0.163 0.000 0.841 6 E CB 1.758 31.590 29.700 0.220 0.000 1.109 6 E HN 0.576 nan 8.360 nan 0.000 0.394 7 S N 0.153 115.934 115.700 0.134 0.000 2.569 7 S HA 0.933 5.403 4.470 -0.001 0.000 0.280 7 S C -0.156 174.467 174.600 0.038 0.000 1.111 7 S CA -0.682 57.555 58.200 0.063 0.000 0.887 7 S CB 2.069 65.295 63.200 0.043 0.000 1.095 7 S HN 0.646 nan 8.310 nan 0.000 0.476 8 G N 0.244 109.037 108.800 -0.012 0.000 2.663 8 G HA2 0.684 4.643 3.960 -0.001 0.000 0.299 8 G HA3 0.684 4.643 3.960 -0.001 0.000 0.299 8 G C -2.582 172.278 174.900 -0.066 0.000 1.372 8 G CA -1.016 44.047 45.100 -0.062 0.000 0.781 8 G HN 0.567 nan 8.290 nan 0.000 0.491 9 P HA 0.158 nan 4.420 nan 0.000 0.245 9 P C 1.489 178.740 177.300 -0.082 0.000 1.206 9 P CA 1.352 64.407 63.100 -0.076 0.000 0.781 9 P CB 0.645 32.299 31.700 -0.077 0.000 0.994 10 G N 1.053 109.802 108.800 -0.085 0.000 2.779 10 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.230 10 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.230 10 G C 0.088 174.936 174.900 -0.086 0.000 1.243 10 G CA 0.429 45.470 45.100 -0.098 0.000 0.769 10 G HN 0.552 nan 8.290 nan 0.000 0.516 11 I N 1.192 121.721 120.570 -0.068 0.000 2.722 11 I HA 0.712 4.881 4.170 -0.001 0.000 0.295 11 I C -0.644 175.462 176.117 -0.019 0.000 1.161 11 I CA -1.197 60.083 61.300 -0.034 0.000 1.032 11 I CB 1.760 39.754 38.000 -0.010 0.000 1.244 11 I HN 0.707 nan 8.210 nan 0.000 0.421 12 L N 3.254 124.477 121.223 -0.001 0.000 2.568 12 L HA 0.594 4.933 4.340 -0.001 0.000 0.257 12 L C -1.659 175.223 176.870 0.020 0.000 1.024 12 L CA -0.944 53.895 54.840 -0.002 0.000 0.854 12 L CB 2.047 44.087 42.059 -0.032 0.000 1.460 12 L HN 0.542 nan 8.230 nan 0.000 0.409 13 Q N 0.639 120.449 119.800 0.016 0.000 2.227 13 Q HA 0.460 4.800 4.340 -0.001 0.000 0.245 13 Q C -2.422 173.587 176.000 0.016 0.000 0.926 13 Q CA -1.782 54.036 55.803 0.026 0.000 0.895 13 Q CB 1.194 29.944 28.738 0.020 0.000 1.230 13 Q HN 0.424 nan 8.270 nan 0.000 0.450 14 P HA -0.182 nan 4.420 nan 0.000 0.264 14 P C 0.110 177.412 177.300 0.003 0.000 1.179 14 P CA 1.231 64.340 63.100 0.015 0.000 0.763 14 P CB 0.513 32.224 31.700 0.020 0.000 0.806 15 S N -0.568 115.129 115.700 -0.005 0.000 2.319 15 S HA -0.225 4.244 4.470 -0.001 0.000 0.253 15 S C 0.362 174.948 174.600 -0.022 0.000 1.235 15 S CA 0.648 58.841 58.200 -0.013 0.000 1.388 15 S CB -2.130 61.064 63.200 -0.010 0.000 1.723 15 S HN 0.568 nan 8.310 nan 0.000 0.611 16 Q N 1.415 121.201 119.800 -0.024 0.000 2.471 16 Q HA 0.506 4.845 4.340 -0.001 0.000 0.223 16 Q C -0.235 175.734 176.000 -0.051 0.000 1.045 16 Q CA 0.473 56.255 55.803 -0.035 0.000 0.956 16 Q CB 0.383 29.101 28.738 -0.033 0.000 1.249 16 Q HN 0.446 nan 8.270 nan 0.000 0.549 17 T N 1.742 116.258 114.554 -0.064 0.000 2.767 17 T HA 0.307 4.656 4.350 -0.001 0.000 0.288 17 T C -0.662 173.974 174.700 -0.106 0.000 0.963 17 T CA -0.588 61.462 62.100 -0.084 0.000 1.019 17 T CB 0.426 69.244 68.868 -0.083 0.000 0.923 17 T HN 0.245 nan 8.240 nan 0.000 0.468 18 L N 4.010 125.150 121.223 -0.139 0.000 2.319 18 L HA 0.549 4.888 4.340 -0.001 0.000 0.280 18 L C 0.196 176.935 176.870 -0.219 0.000 1.099 18 L CA 0.227 54.951 54.840 -0.193 0.000 0.828 18 L CB 0.984 42.883 42.059 -0.266 0.000 1.150 18 L HN 0.570 nan 8.230 nan 0.000 0.442 19 S N 6.349 121.932 115.700 -0.196 0.000 2.530 19 S HA 0.704 5.174 4.470 -0.001 0.000 0.322 19 S C -0.779 173.709 174.600 -0.185 0.000 1.085 19 S CA -0.695 57.399 58.200 -0.177 0.000 1.096 19 S CB 0.184 63.311 63.200 -0.121 0.000 0.988 19 S HN 0.623 nan 8.310 nan 0.000 0.466 20 L N 3.798 124.869 121.223 -0.253 0.000 2.342 20 L HA 0.658 4.997 4.340 -0.001 0.000 0.271 20 L C -0.037 176.835 176.870 0.004 0.000 1.008 20 L CA -0.667 54.024 54.840 -0.249 0.000 0.818 20 L CB 2.488 44.138 42.059 -0.682 0.000 1.296 20 L HN 0.531 nan 8.230 nan 0.000 0.427 21 T N 0.159 114.826 114.554 0.188 0.000 2.876 21 T HA 0.341 4.691 4.350 -0.001 0.000 0.289 21 T C -1.268 173.648 174.700 0.360 0.000 1.014 21 T CA -0.407 61.860 62.100 0.279 0.000 0.986 21 T CB 1.781 70.788 68.868 0.233 0.000 1.021 21 T HN 0.618 nan 8.240 nan 0.000 0.458 22 c N 3.351 122.098 118.600 0.245 0.000 2.322 22 c HA 0.752 5.321 4.570 -0.001 0.000 0.324 22 c C -0.094 173.971 174.090 -0.043 0.000 1.249 22 c CA -0.345 56.049 56.329 0.108 0.000 1.453 22 c CB -0.756 41.728 42.510 -0.042 0.000 2.145 22 c HN 0.924 nan 8.230 nan 0.000 0.466 23 S N 5.068 120.725 115.700 -0.070 0.000 2.509 23 S HA 0.904 5.374 4.470 -0.001 0.000 0.297 23 S C -0.814 173.700 174.600 -0.143 0.000 1.118 23 S CA -0.451 57.589 58.200 -0.266 0.000 1.074 23 S CB 1.105 64.191 63.200 -0.189 0.000 1.038 23 S HN 0.786 nan 8.310 nan 0.000 0.498 24 F N -0.928 118.916 119.950 -0.177 0.000 2.645 24 F HA 0.862 5.389 4.527 -0.001 0.000 0.310 24 F C -0.347 175.316 175.800 -0.228 0.000 1.102 24 F CA -1.064 56.830 58.000 -0.176 0.000 0.952 24 F CB 1.195 40.079 39.000 -0.193 0.000 1.326 24 F HN 0.565 nan 8.300 nan 0.000 0.456 25 S N -0.501 115.260 115.700 0.101 0.000 2.599 25 S HA 0.790 5.259 4.470 -0.001 0.000 0.294 25 S C 0.222 174.885 174.600 0.104 0.000 1.094 25 S CA -0.393 57.822 58.200 0.026 0.000 0.931 25 S CB 1.281 64.481 63.200 -0.001 0.000 1.093 25 S HN 2.412 nan 8.310 nan 0.000 0.488 26 G N 0.111 108.953 108.800 0.070 0.000 2.195 26 G HA2 -0.090 3.869 3.960 -0.001 0.000 0.246 26 G HA3 -0.090 3.869 3.960 -0.001 0.000 0.246 26 G C -0.201 174.823 174.900 0.207 0.000 0.984 26 G CA 0.436 45.594 45.100 0.096 0.000 0.633 26 G HN 1.998 nan 8.290 nan 0.000 0.525 27 F N -0.721 119.249 119.950 0.033 0.000 2.713 27 F HA 0.840 5.367 4.527 -0.001 0.000 0.311 27 F C -0.736 175.161 175.800 0.161 0.000 1.141 27 F CA -0.973 57.045 58.000 0.031 0.000 0.939 27 F CB 1.276 40.232 39.000 -0.074 0.000 1.325 27 F HN 0.587 nan 8.300 nan 0.000 0.453 28 S N 1.544 117.280 115.700 0.058 0.000 2.536 28 S HA 0.563 5.032 4.470 -0.001 0.000 0.287 28 S C -0.569 174.132 174.600 0.168 0.000 1.101 28 S CA -0.531 57.700 58.200 0.050 0.000 0.950 28 S CB 1.615 64.854 63.200 0.065 0.000 1.056 28 S HN 0.870 nan 8.310 nan 0.000 0.481 29 L N 4.516 125.865 121.223 0.211 0.000 2.675 29 L HA 0.246 4.585 4.340 -0.001 0.000 0.239 29 L C 1.946 178.992 176.870 0.294 0.000 1.151 29 L CA 1.059 56.065 54.840 0.277 0.000 0.905 29 L CB -0.451 41.784 42.059 0.294 0.000 1.057 29 L HN 0.841 nan 8.230 nan 0.000 0.435 30 S N -4.120 111.713 115.700 0.222 0.000 2.556 30 S HA 0.141 4.611 4.470 -0.001 0.000 0.216 30 S C 0.846 175.567 174.600 0.201 0.000 0.970 30 S CA -0.347 57.987 58.200 0.223 0.000 0.912 30 S CB -0.281 63.008 63.200 0.150 0.000 0.790 30 S HN 0.282 nan 8.310 nan 0.000 0.504 31 T N 2.835 117.475 114.554 0.144 0.000 2.806 31 T HA 0.302 4.651 4.350 -0.001 0.000 0.290 31 T C -0.586 173.977 174.700 -0.229 0.000 0.966 31 T CA -0.429 61.690 62.100 0.031 0.000 1.060 31 T CB 0.347 69.246 68.868 0.051 0.000 0.927 31 T HN 0.398 nan 8.240 nan 0.000 0.485 32 Y N 2.337 122.345 120.300 -0.487 0.000 2.895 32 Y HA 0.227 4.777 4.550 -0.001 0.000 0.334 32 Y C 1.361 176.609 175.900 -1.087 0.000 1.261 32 Y CA 1.573 59.014 58.100 -1.098 0.000 1.560 32 Y CB -0.140 37.979 38.460 -0.567 0.000 1.253 32 Y HN 0.967 nan 8.280 nan 0.000 0.582 33 G N 4.660 111.746 108.800 -2.857 0.000 2.176 33 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.253 33 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.253 33 G C -0.084 174.560 174.900 -0.426 0.000 0.979 33 G CA 0.084 44.220 45.100 -1.607 0.000 0.641 33 G HN 0.537 nan 8.290 nan 0.000 0.530 34 M N 1.087 120.553 119.600 -0.223 0.000 2.211 34 M HA 0.602 5.081 4.480 -0.001 0.000 0.356 34 M C 0.753 177.261 176.300 0.348 0.000 1.216 34 M CA -0.074 55.281 55.300 0.092 0.000 1.134 34 M CB 0.604 33.313 32.600 0.182 0.000 1.564 34 M HN 0.630 nan 8.290 nan 0.000 0.463 35 G N 1.681 110.486 108.800 0.009 0.000 2.704 35 G HA2 0.703 4.663 3.960 -0.001 0.000 0.293 35 G HA3 0.703 4.663 3.960 -0.001 0.000 0.293 35 G C -1.924 172.754 174.900 -0.369 0.000 1.421 35 G CA -0.496 44.434 45.100 -0.283 0.000 0.870 35 G HN 0.528 nan 8.290 nan 0.000 0.492 36 V N -0.132 119.591 119.914 -0.318 0.000 2.760 36 V HA 0.872 4.991 4.120 -0.001 0.000 0.309 36 V C 0.521 176.493 176.094 -0.202 0.000 1.077 36 V CA -0.130 62.000 62.300 -0.283 0.000 0.910 36 V CB 1.920 33.584 31.823 -0.266 0.000 1.008 36 V HN 1.205 nan 8.190 nan 0.000 0.424 37 G N 2.000 110.666 108.800 -0.223 0.000 2.473 37 G HA2 0.669 4.629 3.960 -0.001 0.000 0.321 37 G HA3 0.669 4.629 3.960 -0.001 0.000 0.321 37 G C -2.069 172.572 174.900 -0.431 0.000 1.200 37 G CA -0.606 44.435 45.100 -0.098 0.000 0.963 37 G HN 0.560 nan 8.290 nan 0.000 0.483 38 W N 0.184 121.425 121.300 -0.100 0.000 2.529 38 W HA 0.676 5.336 4.660 -0.001 0.000 0.321 38 W C -0.680 175.783 176.519 -0.093 0.000 1.047 38 W CA -0.484 56.810 57.345 -0.084 0.000 1.216 38 W CB 2.046 31.499 29.460 -0.013 0.000 1.357 38 W HN 0.194 nan 8.180 nan 0.000 0.489 39 I N 3.671 124.345 120.570 0.174 0.000 2.569 39 I HA 0.468 4.637 4.170 -0.001 0.000 0.290 39 I C -0.243 176.033 176.117 0.266 0.000 1.088 39 I CA -1.160 60.237 61.300 0.162 0.000 1.047 39 I CB 1.795 39.819 38.000 0.040 0.000 1.237 39 I HN 0.394 nan 8.210 nan 0.000 0.421 40 R N 4.180 124.752 120.500 0.121 0.000 2.832 40 R HA 0.795 5.135 4.340 -0.001 0.000 0.271 40 R C -1.054 175.249 176.300 0.006 0.000 0.996 40 R CA -0.910 55.140 56.100 -0.082 0.000 0.977 40 R CB 1.951 31.881 30.300 -0.616 0.000 1.168 40 R HN 0.648 nan 8.270 nan 0.000 0.482 41 Q N 2.091 121.888 119.800 -0.004 0.000 2.337 41 Q HA 0.396 4.735 4.340 -0.001 0.000 0.264 41 Q C -2.561 173.432 176.000 -0.012 0.000 1.007 41 Q CA -2.258 53.574 55.803 0.048 0.000 0.727 41 Q CB 2.419 31.259 28.738 0.170 0.000 1.256 41 Q HN 0.460 nan 8.270 nan 0.000 0.467 42 P HA -0.002 nan 4.420 nan 0.000 0.271 42 P C -0.580 176.734 177.300 0.024 0.000 1.216 42 P CA -0.074 63.024 63.100 -0.004 0.000 0.776 42 P CB 1.183 32.887 31.700 0.007 0.000 0.881 43 S N 2.669 118.388 115.700 0.031 0.000 2.593 43 S HA 0.192 4.661 4.470 -0.001 0.000 0.300 43 S C 1.484 176.110 174.600 0.044 0.000 1.267 43 S CA 1.044 59.270 58.200 0.043 0.000 1.065 43 S CB -1.229 62.002 63.200 0.052 0.000 0.807 43 S HN 0.907 nan 8.310 nan 0.000 0.499 44 G N 3.865 112.691 108.800 0.043 0.000 2.296 44 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.282 44 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.282 44 G C 0.036 174.957 174.900 0.035 0.000 1.014 44 G CA 1.027 46.150 45.100 0.038 0.000 0.812 44 G HN 0.723 nan 8.290 nan 0.000 0.508 45 K N -1.177 119.244 120.400 0.035 0.000 2.372 45 K HA 0.664 4.984 4.320 -0.001 0.000 0.251 45 K C 0.841 177.463 176.600 0.036 0.000 1.055 45 K CA -0.509 55.799 56.287 0.034 0.000 0.879 45 K CB 1.426 33.946 32.500 0.034 0.000 1.384 45 K HN 0.217 nan 8.250 nan 0.000 0.465 46 G N 0.402 109.226 108.800 0.040 0.000 2.547 46 G HA2 0.417 4.376 3.960 -0.001 0.000 0.291 46 G HA3 0.417 4.376 3.960 -0.001 0.000 0.291 46 G C -0.449 174.487 174.900 0.060 0.000 1.211 46 G CA -0.712 44.415 45.100 0.045 0.000 0.950 46 G HN 0.323 nan 8.290 nan 0.000 0.504 47 L N -0.166 121.100 121.223 0.072 0.000 2.417 47 L HA 0.363 4.702 4.340 -0.001 0.000 0.268 47 L C 0.513 177.466 176.870 0.139 0.000 1.158 47 L CA 0.050 54.956 54.840 0.110 0.000 0.819 47 L CB 1.129 43.263 42.059 0.125 0.000 1.112 47 L HN 0.595 nan 8.230 nan 0.000 0.458 48 E N 2.415 122.708 120.200 0.155 0.000 2.265 48 E HA 0.111 4.460 4.350 -0.001 0.000 0.262 48 E C -1.495 175.246 176.600 0.235 0.000 0.889 48 E CA -0.808 55.701 56.400 0.183 0.000 0.789 48 E CB 1.010 30.777 29.700 0.113 0.000 1.221 48 E HN 0.482 nan 8.360 nan 0.000 0.414 49 W N 6.804 128.182 121.300 0.129 0.000 2.210 49 W HA 0.164 4.823 4.660 -0.001 0.000 0.330 49 W C -0.512 176.104 176.519 0.162 0.000 1.334 49 W CA 0.017 57.451 57.345 0.148 0.000 1.227 49 W CB 0.592 30.166 29.460 0.189 0.000 1.178 49 W HN 0.676 nan 8.180 nan 0.000 0.560 50 L N 4.296 125.173 121.223 -0.577 0.000 2.435 50 L HA 0.541 4.880 4.340 -0.001 0.000 0.195 50 L C 0.892 177.132 176.870 -1.051 0.000 1.072 50 L CA 0.436 54.921 54.840 -0.592 0.000 0.833 50 L CB -0.588 41.394 42.059 -0.129 0.000 1.081 50 L HN 0.592 nan 8.230 nan 0.000 0.485 51 A N -1.127 121.156 122.820 -0.895 0.000 2.567 51 A HA 0.581 4.900 4.320 -0.001 0.000 0.291 51 A C -1.666 175.944 177.584 0.044 0.000 1.048 51 A CA -0.608 51.128 52.037 -0.501 0.000 0.661 51 A CB 0.940 19.782 19.000 -0.263 0.000 1.288 51 A HN 0.345 nan 8.150 nan 0.000 0.424 52 H N -0.536 118.562 119.070 0.047 0.000 2.990 52 H HA 0.828 5.383 4.556 -0.001 0.000 0.336 52 H C -1.786 173.451 175.328 -0.153 0.000 1.306 52 H CA -0.736 55.313 56.048 0.002 0.000 1.118 52 H CB 1.586 31.370 29.762 0.036 0.000 1.856 52 H HN 0.978 nan 8.280 nan 0.000 0.538 53 I N 0.998 121.510 120.570 -0.097 0.000 2.656 53 I HA 0.306 4.476 4.170 -0.001 0.000 0.292 53 I C -1.563 174.456 176.117 -0.163 0.000 1.144 53 I CA -0.691 60.545 61.300 -0.107 0.000 1.038 53 I CB 2.016 40.018 38.000 0.005 0.000 1.244 53 I HN 0.568 nan 8.210 nan 0.000 0.420 54 W N 5.237 126.571 121.300 0.057 0.000 2.485 54 W HA 0.313 4.972 4.660 -0.001 0.000 0.364 54 W C 0.626 177.164 176.519 0.032 0.000 1.171 54 W CA -0.354 57.028 57.345 0.063 0.000 1.304 54 W CB 0.429 29.814 29.460 -0.125 0.000 1.335 54 W HN 0.669 nan 8.180 nan 0.000 0.643 55 W N 0.971 122.452 121.300 0.301 0.000 2.387 55 W HA -0.193 4.466 4.660 -0.001 0.000 0.272 55 W C 0.963 177.576 176.519 0.157 0.000 1.224 55 W CA 1.613 59.067 57.345 0.183 0.000 1.210 55 W CB -0.390 29.153 29.460 0.140 0.000 1.125 55 W HN 0.246 nan 8.180 nan 0.000 0.572 56 D N -0.693 119.235 120.400 -0.787 0.000 2.424 56 D HA 0.030 4.669 4.640 -0.001 0.000 0.220 56 D C 0.389 176.525 176.300 -0.273 0.000 1.150 56 D CA 0.401 54.029 54.000 -0.620 0.000 0.831 56 D CB -0.785 39.441 40.800 -0.957 0.000 0.981 56 D HN 0.187 nan 8.370 nan 0.000 0.500 57 D N -0.985 119.341 120.400 -0.124 0.000 3.006 57 D HA -0.166 4.474 4.640 -0.001 0.000 0.205 57 D C -0.611 175.684 176.300 -0.008 0.000 1.075 57 D CA 0.434 54.422 54.000 -0.019 0.000 1.000 57 D CB -1.307 39.490 40.800 -0.005 0.000 1.097 57 D HN 0.188 nan 8.370 nan 0.000 0.426 58 V N 0.847 120.749 119.914 -0.019 0.000 2.585 58 V HA 0.119 4.239 4.120 -0.001 0.000 0.296 58 V C 0.937 177.101 176.094 0.116 0.000 1.035 58 V CA 0.759 63.092 62.300 0.056 0.000 1.084 58 V CB 1.109 32.962 31.823 0.050 0.000 0.953 58 V HN 0.031 nan 8.190 nan 0.000 0.483 59 K N 5.521 125.928 120.400 0.013 0.000 2.318 59 K HA 0.758 5.077 4.320 -0.001 0.000 0.249 59 K C -0.869 175.572 176.600 -0.264 0.000 0.942 59 K CA -1.026 55.159 56.287 -0.170 0.000 0.808 59 K CB 2.161 34.539 32.500 -0.203 0.000 1.189 59 K HN 0.404 nan 8.250 nan 0.000 0.428 60 R N 1.871 122.049 120.500 -0.538 0.000 2.686 60 R HA 0.434 4.774 4.340 -0.001 0.000 0.283 60 R C -1.306 174.718 176.300 -0.460 0.000 0.978 60 R CA -0.803 55.085 56.100 -0.354 0.000 0.897 60 R CB 1.187 31.315 30.300 -0.288 0.000 1.192 60 R HN 0.639 nan 8.270 nan 0.000 0.457 61 Y N -0.003 120.338 120.300 0.069 0.000 2.512 61 Y HA 0.290 4.840 4.550 -0.001 0.000 0.348 61 Y C 0.633 176.480 175.900 -0.088 0.000 0.990 61 Y CA -0.995 57.033 58.100 -0.121 0.000 1.033 61 Y CB 1.857 40.272 38.460 -0.074 0.000 1.259 61 Y HN 0.396 nan 8.280 nan 0.000 0.461 62 N N 3.769 122.303 118.700 -0.277 0.000 2.438 62 N HA 0.084 4.823 4.740 -0.001 0.000 0.267 62 N C -2.046 173.521 175.510 0.095 0.000 1.222 62 N CA -1.545 51.473 53.050 -0.054 0.000 0.930 62 N CB 1.262 39.617 38.487 -0.220 0.000 1.083 62 N HN 0.349 nan 8.380 nan 0.000 0.476 63 P HA -0.071 nan 4.420 nan 0.000 0.221 63 P C 0.609 177.953 177.300 0.073 0.000 1.145 63 P CA 0.902 64.071 63.100 0.115 0.000 0.795 63 P CB 0.171 31.949 31.700 0.131 0.000 0.775 64 A N -1.699 121.170 122.820 0.081 0.000 2.172 64 A HA -0.052 4.268 4.320 -0.001 0.000 0.216 64 A C 1.550 179.151 177.584 0.028 0.000 1.154 64 A CA 1.382 53.454 52.037 0.058 0.000 0.701 64 A CB -0.974 18.071 19.000 0.076 0.000 0.789 64 A HN 0.208 nan 8.150 nan 0.000 0.465 65 L N -2.053 119.175 121.223 0.008 0.000 3.327 65 L HA 0.116 4.456 4.340 -0.001 0.000 0.299 65 L C 1.693 178.528 176.870 -0.059 0.000 1.201 65 L CA 0.629 55.457 54.840 -0.021 0.000 1.059 65 L CB 0.020 42.063 42.059 -0.026 0.000 1.488 65 L HN 0.366 nan 8.230 nan 0.000 0.609 66 K N 0.875 121.245 120.400 -0.050 0.000 2.148 66 K HA -0.297 4.023 4.320 -0.001 0.000 0.213 66 K C 1.832 178.287 176.600 -0.242 0.000 1.050 66 K CA 2.264 58.475 56.287 -0.127 0.000 0.932 66 K CB -1.061 31.420 32.500 -0.032 0.000 0.717 66 K HN 0.367 nan 8.250 nan 0.000 0.462 67 S N 0.269 115.883 115.700 -0.144 0.000 2.500 67 S HA -0.039 4.430 4.470 -0.001 0.000 0.239 67 S C 1.706 176.219 174.600 -0.145 0.000 0.989 67 S CA 0.658 58.776 58.200 -0.137 0.000 0.951 67 S CB -0.142 63.011 63.200 -0.078 0.000 0.759 67 S HN 0.410 nan 8.310 nan 0.000 0.523 68 R N -0.145 120.267 120.500 -0.146 0.000 2.365 68 R HA 0.420 4.759 4.340 -0.001 0.000 0.223 68 R C -0.293 175.916 176.300 -0.151 0.000 0.899 68 R CA -0.017 56.009 56.100 -0.123 0.000 1.059 68 R CB 0.228 30.479 30.300 -0.081 0.000 1.086 68 R HN 0.373 nan 8.270 nan 0.000 0.522 69 L N 1.035 122.123 121.223 -0.225 0.000 2.317 69 L HA 0.424 4.764 4.340 -0.001 0.000 0.281 69 L C -0.385 176.326 176.870 -0.265 0.000 1.024 69 L CA -0.407 54.317 54.840 -0.192 0.000 0.810 69 L CB 2.125 44.146 42.059 -0.064 0.000 1.240 69 L HN -0.140 nan 8.230 nan 0.000 0.427 70 T N 3.631 118.167 114.554 -0.030 0.000 2.937 70 T HA 0.506 4.856 4.350 -0.001 0.000 0.297 70 T C -0.641 174.174 174.700 0.192 0.000 0.991 70 T CA -0.302 61.855 62.100 0.094 0.000 0.990 70 T CB 1.876 70.746 68.868 0.003 0.000 0.991 70 T HN 0.377 nan 8.240 nan 0.000 0.440 71 I N 3.169 123.929 120.570 0.317 0.000 2.562 71 I HA 0.759 4.929 4.170 -0.001 0.000 0.301 71 I C -0.331 175.898 176.117 0.186 0.000 1.003 71 I CA -0.165 61.249 61.300 0.189 0.000 1.127 71 I CB 1.287 39.347 38.000 0.100 0.000 1.304 71 I HN 0.850 nan 8.210 nan 0.000 0.446 72 S N 5.674 121.512 115.700 0.230 0.000 2.625 72 S HA 0.638 5.108 4.470 -0.001 0.000 0.271 72 S C -1.378 173.403 174.600 0.302 0.000 1.161 72 S CA -1.033 57.313 58.200 0.244 0.000 0.820 72 S CB 1.969 65.313 63.200 0.241 0.000 1.137 72 S HN 0.709 nan 8.310 nan 0.000 0.470 73 K N -0.211 120.350 120.400 0.267 0.000 2.443 73 K HA 0.668 4.988 4.320 -0.001 0.000 0.251 73 K C -1.211 175.562 176.600 0.288 0.000 0.972 73 K CA -0.828 55.589 56.287 0.216 0.000 0.833 73 K CB 1.212 33.808 32.500 0.161 0.000 1.317 73 K HN 0.637 nan 8.250 nan 0.000 0.441 74 D N 0.212 120.768 120.400 0.260 0.000 2.440 74 D HA -0.024 4.616 4.640 -0.001 0.000 0.269 74 D C 0.913 177.297 176.300 0.140 0.000 1.249 74 D CA 0.047 54.216 54.000 0.281 0.000 1.055 74 D CB 0.353 41.333 40.800 0.300 0.000 1.104 74 D HN 0.696 nan 8.370 nan 0.000 0.561 75 T N -3.925 110.690 114.554 0.102 0.000 3.035 75 T HA -0.056 4.293 4.350 -0.001 0.000 0.259 75 T C 1.813 176.539 174.700 0.043 0.000 1.078 75 T CA 0.994 63.135 62.100 0.069 0.000 1.132 75 T CB -0.741 68.159 68.868 0.054 0.000 0.900 75 T HN 0.430 nan 8.240 nan 0.000 0.480 76 S N 1.264 116.975 115.700 0.018 0.000 2.474 76 S HA 0.220 4.690 4.470 -0.001 0.000 0.235 76 S C 2.113 176.690 174.600 -0.038 0.000 0.997 76 S CA 0.949 59.136 58.200 -0.022 0.000 0.949 76 S CB -1.324 61.841 63.200 -0.058 0.000 0.766 76 S HN 1.418 nan 8.310 nan 0.000 0.517 77 G N 0.761 109.554 108.800 -0.012 0.000 2.166 77 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.260 77 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.260 77 G C 0.686 175.545 174.900 -0.069 0.000 0.986 77 G CA 0.846 45.965 45.100 0.031 0.000 0.683 77 G HN 1.591 nan 8.290 nan 0.000 0.527 78 S N -1.595 113.901 115.700 -0.341 0.000 2.629 78 S HA 0.545 5.015 4.470 -0.001 0.000 0.236 78 S C 0.371 174.158 174.600 -1.356 0.000 1.010 78 S CA 0.361 57.998 58.200 -0.938 0.000 0.981 78 S CB 0.566 63.411 63.200 -0.592 0.000 0.919 78 S HN 0.658 nan 8.310 nan 0.000 0.514 79 Q N 0.209 119.547 119.800 -0.771 0.000 2.416 79 Q HA 0.746 5.086 4.340 -0.001 0.000 0.281 79 Q C -1.772 173.940 176.000 -0.480 0.000 1.067 79 Q CA -0.960 54.433 55.803 -0.684 0.000 0.809 79 Q CB 2.709 31.055 28.738 -0.652 0.000 1.418 79 Q HN 0.154 nan 8.270 nan 0.000 0.411 80 V N 1.548 121.190 119.914 -0.453 0.000 2.925 80 V HA 0.617 4.737 4.120 -0.001 0.000 0.311 80 V C -1.415 174.478 176.094 -0.334 0.000 1.104 80 V CA -0.683 61.480 62.300 -0.228 0.000 0.954 80 V CB 1.675 33.591 31.823 0.156 0.000 1.022 80 V HN 0.607 nan 8.190 nan 0.000 0.427 81 F N 3.727 123.841 119.950 0.273 0.000 2.546 81 F HA 0.820 5.347 4.527 -0.001 0.000 0.320 81 F C -0.461 175.354 175.800 0.025 0.000 1.076 81 F CA -0.886 57.200 58.000 0.143 0.000 0.928 81 F CB 2.006 41.032 39.000 0.044 0.000 1.189 81 F HN 0.297 nan 8.300 nan 0.000 0.465 82 L N 2.705 123.859 121.223 -0.115 0.000 2.436 82 L HA 0.538 4.877 4.340 -0.001 0.000 0.268 82 L C -1.372 175.307 176.870 -0.318 0.000 0.974 82 L CA -0.492 54.113 54.840 -0.393 0.000 0.826 82 L CB 1.801 43.167 42.059 -1.155 0.000 1.291 82 L HN 0.525 nan 8.230 nan 0.000 0.406 83 K N 6.088 126.371 120.400 -0.194 0.000 2.244 83 K HA 0.643 4.962 4.320 -0.001 0.000 0.260 83 K C -1.277 175.217 176.600 -0.177 0.000 0.951 83 K CA -0.508 55.672 56.287 -0.178 0.000 0.826 83 K CB 2.026 34.456 32.500 -0.116 0.000 1.108 83 K HN 0.512 nan 8.250 nan 0.000 0.433 84 I N 2.594 123.050 120.570 -0.191 0.000 2.382 84 I HA 0.283 4.452 4.170 -0.001 0.000 0.285 84 I C 0.107 176.154 176.117 -0.116 0.000 1.007 84 I CA -0.798 60.415 61.300 -0.146 0.000 1.142 84 I CB 1.753 39.667 38.000 -0.144 0.000 1.289 84 I HN 0.620 nan 8.210 nan 0.000 0.453 85 A N 3.697 126.459 122.820 -0.096 0.000 2.386 85 A HA 0.447 4.766 4.320 -0.001 0.000 0.248 85 A C 0.867 178.415 177.584 -0.060 0.000 1.082 85 A CA -0.079 51.911 52.037 -0.078 0.000 0.789 85 A CB 0.151 19.106 19.000 -0.075 0.000 1.025 85 A HN 0.831 nan 8.150 nan 0.000 0.490 86 S N -1.009 114.661 115.700 -0.050 0.000 3.484 86 S HA -0.127 4.342 4.470 -0.001 0.000 0.384 86 S C 0.245 174.830 174.600 -0.025 0.000 0.932 86 S CA 0.444 58.623 58.200 -0.034 0.000 1.293 86 S CB -2.499 60.683 63.200 -0.030 0.000 0.919 86 S HN 2.060 nan 8.310 nan 0.000 0.540 87 V N -0.252 119.646 119.914 -0.026 0.000 2.740 87 V HA 0.566 4.686 4.120 -0.001 0.000 0.303 87 V C 0.430 176.527 176.094 0.005 0.000 1.054 87 V CA -0.050 62.244 62.300 -0.011 0.000 1.106 87 V CB 0.961 32.774 31.823 -0.017 0.000 0.957 87 V HN 0.603 nan 8.190 nan 0.000 0.486 88 D N 1.362 121.773 120.400 0.019 0.000 2.654 88 D HA 0.432 5.071 4.640 -0.001 0.000 0.255 88 D C 1.201 177.526 176.300 0.042 0.000 1.101 88 D CA -0.036 53.980 54.000 0.027 0.000 1.116 88 D CB 1.082 41.896 40.800 0.023 0.000 1.348 88 D HN 0.643 nan 8.370 nan 0.000 0.609 89 T N -2.866 111.715 114.554 0.045 0.000 2.897 89 T HA -0.214 4.136 4.350 -0.001 0.000 0.271 89 T C 1.753 176.487 174.700 0.058 0.000 1.084 89 T CA 1.519 63.653 62.100 0.057 0.000 1.123 89 T CB -0.893 68.009 68.868 0.056 0.000 0.865 89 T HN 0.451 nan 8.240 nan 0.000 0.496 90 S N 0.992 116.722 115.700 0.050 0.000 2.555 90 S HA -0.051 4.419 4.470 -0.001 0.000 0.230 90 S C 1.286 175.921 174.600 0.059 0.000 0.978 90 S CA 0.609 58.838 58.200 0.048 0.000 0.934 90 S CB -0.376 62.848 63.200 0.040 0.000 0.766 90 S HN 0.502 nan 8.310 nan 0.000 0.533 91 D N 1.405 121.853 120.400 0.079 0.000 2.339 91 D HA 0.102 4.742 4.640 -0.001 0.000 0.217 91 D C -0.124 176.288 176.300 0.186 0.000 1.050 91 D CA 0.297 54.380 54.000 0.138 0.000 0.856 91 D CB 0.125 41.002 40.800 0.127 0.000 0.922 91 D HN 0.336 nan 8.370 nan 0.000 0.518 92 T N 1.537 116.162 114.554 0.118 0.000 2.817 92 T HA 0.448 4.798 4.350 -0.001 0.000 0.295 92 T C 0.221 174.961 174.700 0.066 0.000 0.958 92 T CA 0.050 62.216 62.100 0.111 0.000 1.157 92 T CB 0.905 69.823 68.868 0.083 0.000 0.898 92 T HN 0.154 nan 8.240 nan 0.000 0.536 93 A N 3.178 126.036 122.820 0.062 0.000 2.522 93 A HA 0.602 4.921 4.320 -0.001 0.000 0.291 93 A C -0.378 177.163 177.584 -0.072 0.000 1.039 93 A CA -1.049 50.931 52.037 -0.096 0.000 0.643 93 A CB 0.727 19.498 19.000 -0.381 0.000 1.310 93 A HN 0.549 nan 8.150 nan 0.000 0.436 94 T N 1.492 115.972 114.554 -0.123 0.000 2.771 94 T HA 0.559 4.909 4.350 -0.001 0.000 0.291 94 T C -1.129 173.418 174.700 -0.254 0.000 0.954 94 T CA 0.606 62.622 62.100 -0.140 0.000 1.045 94 T CB -0.098 68.666 68.868 -0.172 0.000 0.917 94 T HN 0.331 nan 8.240 nan 0.000 0.484 95 Y N 2.159 122.384 120.300 -0.125 0.000 2.341 95 Y HA 0.493 5.043 4.550 -0.001 0.000 0.337 95 Y C -0.354 175.545 175.900 -0.001 0.000 1.014 95 Y CA -0.897 57.240 58.100 0.062 0.000 1.111 95 Y CB 0.978 39.518 38.460 0.132 0.000 1.194 95 Y HN 0.584 nan 8.280 nan 0.000 0.462 96 Y N 1.789 122.300 120.300 0.352 0.000 2.446 96 Y HA 0.561 5.111 4.550 -0.001 0.000 0.345 96 Y C 0.046 175.860 175.900 -0.145 0.000 0.984 96 Y CA -1.277 56.916 58.100 0.156 0.000 1.058 96 Y CB 1.450 40.034 38.460 0.206 0.000 1.220 96 Y HN 0.719 nan 8.280 nan 0.000 0.455 97 c N 0.730 119.123 118.600 -0.346 0.000 2.470 97 c HA 1.036 5.605 4.570 -0.001 0.000 0.341 97 c C -0.174 173.566 174.090 -0.582 0.000 1.190 97 c CA -0.785 55.030 56.329 -0.856 0.000 1.904 97 c CB 0.532 42.214 42.510 -1.379 0.000 2.354 97 c HN 1.044 nan 8.230 nan 0.000 0.509 98 A N 1.942 124.316 122.820 -0.743 0.000 2.574 98 A HA 0.798 5.117 4.320 -0.001 0.000 0.297 98 A C -0.843 176.460 177.584 -0.469 0.000 1.062 98 A CA -0.630 50.959 52.037 -0.746 0.000 0.686 98 A CB 1.122 19.159 19.000 -1.604 0.000 1.285 98 A HN 1.055 nan 8.150 nan 0.000 0.403 99 R N 1.643 121.940 120.500 -0.339 0.000 2.308 99 R HA 0.500 4.839 4.340 -0.001 0.000 0.305 99 R C -0.555 175.583 176.300 -0.270 0.000 1.053 99 R CA -0.541 55.329 56.100 -0.383 0.000 0.957 99 R CB 0.342 30.230 30.300 -0.687 0.000 1.022 99 R HN 0.744 nan 8.270 nan 0.000 0.461 100 M N 2.921 122.276 119.600 -0.410 0.000 2.260 100 M HA 0.046 4.525 4.480 -0.001 0.000 0.348 100 M C 1.405 177.318 176.300 -0.646 0.000 1.342 100 M CA 0.761 55.648 55.300 -0.690 0.000 1.040 100 M CB 1.144 33.262 32.600 -0.803 0.000 1.810 100 M HN 0.832 nan 8.290 nan 0.000 0.453 101 G N 0.979 109.211 108.800 -0.946 0.000 2.920 101 G HA2 0.099 4.058 3.960 -0.001 0.000 0.208 101 G HA3 0.099 4.058 3.960 -0.001 0.000 0.208 101 G C 0.444 174.870 174.900 -0.789 0.000 1.159 101 G CA 0.324 44.971 45.100 -0.755 0.000 0.784 101 G HN 0.649 nan 8.290 nan 0.000 0.535 102 S N -0.506 114.626 115.700 -0.948 0.000 2.632 102 S HA 0.384 4.854 4.470 -0.001 0.000 0.289 102 S C 0.279 174.722 174.600 -0.261 0.000 1.115 102 S CA -0.103 57.696 58.200 -0.668 0.000 0.889 102 S CB 1.809 64.322 63.200 -1.144 0.000 1.116 102 S HN 0.112 nan 8.310 nan 0.000 0.486 103 D N 0.538 120.845 120.400 -0.154 0.000 2.340 103 D HA 0.061 4.701 4.640 -0.001 0.000 0.220 103 D C 0.751 176.883 176.300 -0.280 0.000 1.039 103 D CA 0.518 54.393 54.000 -0.208 0.000 0.866 103 D CB -0.344 40.299 40.800 -0.262 0.000 0.913 103 D HN 0.699 nan 8.370 nan 0.000 0.523 104 Y N -2.402 117.689 120.300 -0.349 0.000 2.449 104 Y HA 0.344 4.894 4.550 -0.001 0.000 0.283 104 Y C -0.237 175.584 175.900 -0.131 0.000 1.079 104 Y CA -0.792 57.082 58.100 -0.376 0.000 1.099 104 Y CB 0.104 38.435 38.460 -0.216 0.000 1.354 104 Y HN -0.221 nan 8.280 nan 0.000 0.569 105 D N 1.068 121.058 120.400 -0.683 0.000 2.229 105 D HA 0.452 5.092 4.640 -0.001 0.000 0.249 105 D C -0.497 175.500 176.300 -0.506 0.000 1.027 105 D CA -0.306 53.350 54.000 -0.572 0.000 0.923 105 D CB 2.484 42.906 40.800 -0.631 0.000 1.174 105 D HN 0.004 nan 8.370 nan 0.000 0.443 106 V N 4.104 123.770 119.914 -0.413 0.000 2.180 106 V HA 0.309 4.429 4.120 -0.001 0.000 0.265 106 V C -0.587 175.118 176.094 -0.649 0.000 1.214 106 V CA -0.667 61.227 62.300 -0.677 0.000 1.130 106 V CB -1.032 30.394 31.823 -0.661 0.000 1.266 106 V HN 0.438 nan 8.190 nan 0.000 0.473 107 W N 2.233 123.101 121.300 -0.720 0.000 2.850 107 W HA 0.881 5.540 4.660 -0.001 0.000 0.349 107 W C -1.586 174.466 176.519 -0.778 0.000 1.133 107 W CA -2.108 54.879 57.345 -0.597 0.000 1.117 107 W CB 0.995 30.295 29.460 -0.267 0.000 1.442 107 W HN 0.091 nan 8.180 nan 0.000 0.575 108 F N 2.441 122.456 119.950 0.108 0.000 2.477 108 F HA 0.195 4.722 4.527 -0.001 0.000 0.335 108 F C 0.976 176.841 175.800 0.107 0.000 1.130 108 F CA -0.833 57.080 58.000 -0.145 0.000 0.948 108 F CB 1.635 40.338 39.000 -0.494 0.000 1.154 108 F HN 0.542 nan 8.300 nan 0.000 0.439 109 D N 1.153 121.610 120.400 0.095 0.000 2.346 109 D HA -0.009 4.631 4.640 -0.001 0.000 0.206 109 D C -0.344 175.831 176.300 -0.208 0.000 1.001 109 D CA 0.682 54.695 54.000 0.022 0.000 0.871 109 D CB 0.025 40.808 40.800 -0.029 0.000 0.943 109 D HN 0.376 nan 8.370 nan 0.000 0.518 110 Y N -1.625 118.720 120.300 0.074 0.000 2.534 110 Y HA 0.468 5.018 4.550 -0.001 0.000 0.345 110 Y C -1.137 174.803 175.900 0.068 0.000 1.031 110 Y CA -1.222 56.954 58.100 0.127 0.000 1.022 110 Y CB 1.640 40.095 38.460 -0.009 0.000 1.292 110 Y HN -0.249 nan 8.280 nan 0.000 0.459 111 W N 0.510 121.885 121.300 0.125 0.000 2.950 111 W HA 0.689 5.349 4.660 -0.001 0.000 0.340 111 W C 0.169 176.742 176.519 0.089 0.000 1.139 111 W CA -1.251 56.116 57.345 0.037 0.000 1.188 111 W CB 1.555 30.994 29.460 -0.034 0.000 1.426 111 W HN 0.684 nan 8.180 nan 0.000 0.531 112 G N 0.530 109.512 108.800 0.303 0.000 2.580 112 G HA2 0.231 4.191 3.960 -0.001 0.000 0.278 112 G HA3 0.231 4.191 3.960 -0.001 0.000 0.278 112 G C 0.228 175.354 174.900 0.376 0.000 1.212 112 G CA -0.253 45.006 45.100 0.265 0.000 0.939 112 G HN 0.474 nan 8.290 nan 0.000 0.513 113 Q N -0.646 119.302 119.800 0.247 0.000 2.369 113 Q HA 0.280 4.620 4.340 -0.001 0.000 0.206 113 Q C 1.244 177.359 176.000 0.191 0.000 0.963 113 Q CA 1.226 57.170 55.803 0.235 0.000 0.894 113 Q CB -0.412 28.404 28.738 0.129 0.000 0.965 113 Q HN 1.421 nan 8.270 nan 0.000 0.475 114 G N -1.074 107.751 108.800 0.042 0.000 2.712 114 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.686 114 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.686 114 G C -0.711 174.081 174.900 -0.180 0.000 1.321 114 G CA -0.252 44.596 45.100 -0.420 0.000 0.813 114 G HN 0.204 nan 8.290 nan 0.000 0.599 115 T N 0.453 114.939 114.554 -0.114 0.000 2.841 115 T HA 0.540 4.889 4.350 -0.001 0.000 0.285 115 T C -0.124 174.582 174.700 0.010 0.000 0.991 115 T CA -0.459 61.629 62.100 -0.020 0.000 0.966 115 T CB 1.071 69.962 68.868 0.039 0.000 0.962 115 T HN 1.484 nan 8.240 nan 0.000 0.438 116 L N 6.761 127.976 121.223 -0.014 0.000 2.367 116 L HA 0.616 4.956 4.340 -0.001 0.000 0.275 116 L C -0.900 175.989 176.870 0.031 0.000 1.129 116 L CA 0.235 55.081 54.840 0.009 0.000 0.839 116 L CB 0.637 42.676 42.059 -0.033 0.000 1.133 116 L HN 0.448 nan 8.230 nan 0.000 0.453 117 V N 4.512 124.488 119.914 0.105 0.000 2.487 117 V HA 0.494 4.613 4.120 -0.001 0.000 0.298 117 V C -0.031 176.101 176.094 0.064 0.000 1.028 117 V CA -0.547 61.791 62.300 0.064 0.000 0.860 117 V CB 1.895 33.753 31.823 0.057 0.000 0.991 117 V HN 0.861 nan 8.190 nan 0.000 0.427 118 T N 4.313 118.870 114.554 0.006 0.000 2.779 118 T HA 0.501 4.851 4.350 -0.001 0.000 0.280 118 T C -0.305 174.418 174.700 0.039 0.000 0.987 118 T CA -0.353 61.756 62.100 0.014 0.000 0.966 118 T CB 1.506 70.336 68.868 -0.063 0.000 0.933 118 T HN 0.338 nan 8.240 nan 0.000 0.442 119 V N 3.620 123.574 119.914 0.067 0.000 2.364 119 V HA 0.729 4.848 4.120 -0.001 0.000 0.272 119 V C 0.164 176.316 176.094 0.096 0.000 1.036 119 V CA -0.333 62.006 62.300 0.066 0.000 0.880 119 V CB 0.932 32.789 31.823 0.058 0.000 0.991 119 V HN 0.949 nan 8.190 nan 0.000 0.460 120 S N 3.601 119.367 115.700 0.110 0.000 2.543 120 S HA 0.653 5.122 4.470 -0.001 0.000 0.274 120 S C 0.460 175.136 174.600 0.125 0.000 1.149 120 S CA 0.222 58.514 58.200 0.153 0.000 0.866 120 S CB 1.983 65.359 63.200 0.294 0.000 1.111 120 S HN 0.907 nan 8.310 nan 0.000 0.457 121 A N 2.542 125.418 122.820 0.093 0.000 2.072 121 A HA 0.666 4.986 4.320 -0.001 0.000 0.216 121 A C 1.273 178.890 177.584 0.055 0.000 1.156 121 A CA 0.847 52.919 52.037 0.059 0.000 0.701 121 A CB -0.870 18.148 19.000 0.031 0.000 0.816 121 A HN 1.515 nan 8.150 nan 0.000 0.458 122 A N 0.946 123.800 122.820 0.058 0.000 2.483 122 A HA 0.467 4.787 4.320 -0.001 0.000 0.238 122 A C 0.816 178.456 177.584 0.093 0.000 1.070 122 A CA 0.294 52.321 52.037 -0.017 0.000 0.770 122 A CB -0.148 18.692 19.000 -0.267 0.000 1.008 122 A HN 0.858 nan 8.150 nan 0.000 0.497 123 S N 1.405 117.133 115.700 0.047 0.000 2.580 123 S HA 0.438 4.908 4.470 -0.001 0.000 0.274 123 S C 0.302 175.037 174.600 0.226 0.000 1.329 123 S CA -0.416 57.850 58.200 0.111 0.000 1.036 123 S CB 0.522 63.759 63.200 0.061 0.000 0.919 123 S HN 0.737 nan 8.310 nan 0.000 0.515 124 T N 2.438 117.145 114.554 0.255 0.000 2.930 124 T HA 0.264 4.614 4.350 -0.001 0.000 0.306 124 T C -0.004 174.866 174.700 0.283 0.000 1.045 124 T CA -0.205 62.093 62.100 0.330 0.000 1.134 124 T CB 0.176 69.172 68.868 0.212 0.000 0.961 124 T HN 0.686 nan 8.240 nan 0.000 0.545 125 K N 0.983 121.594 120.400 0.352 0.000 2.482 125 K HA 0.539 4.858 4.320 -0.001 0.000 0.251 125 K C 0.086 176.811 176.600 0.209 0.000 0.936 125 K CA -0.689 55.738 56.287 0.233 0.000 0.791 125 K CB 1.530 34.138 32.500 0.179 0.000 1.213 125 K HN 0.783 nan 8.250 nan 0.000 0.428 126 G N 3.585 112.478 108.800 0.155 0.000 2.539 126 G HA2 0.338 4.298 3.960 -0.001 0.000 0.258 126 G HA3 0.338 4.298 3.960 -0.001 0.000 0.258 126 G C -2.430 172.468 174.900 -0.002 0.000 1.202 126 G CA -1.048 44.103 45.100 0.086 0.000 0.851 126 G HN 0.421 nan 8.290 nan 0.000 0.556 127 P HA 0.228 nan 4.420 nan 0.000 0.277 127 P C -0.275 176.964 177.300 -0.102 0.000 1.240 127 P CA -0.344 62.725 63.100 -0.051 0.000 0.798 127 P CB 1.401 33.008 31.700 -0.155 0.000 0.979 128 S N 0.464 116.082 115.700 -0.137 0.000 2.554 128 S HA 0.371 4.841 4.470 -0.001 0.000 0.278 128 S C -0.136 174.107 174.600 -0.594 0.000 1.242 128 S CA -0.507 57.462 58.200 -0.385 0.000 1.051 128 S CB 0.426 63.377 63.200 -0.415 0.000 0.986 128 S HN 0.190 nan 8.310 nan 0.000 0.502 129 V N 4.709 124.212 119.914 -0.685 0.000 2.407 129 V HA 0.522 4.641 4.120 -0.001 0.000 0.291 129 V C -0.966 174.792 176.094 -0.560 0.000 1.018 129 V CA -0.548 61.456 62.300 -0.493 0.000 0.842 129 V CB 0.541 32.211 31.823 -0.255 0.000 0.996 129 V HN 0.771 nan 8.190 nan 0.000 0.426 130 F N 5.733 125.706 119.950 0.038 0.000 2.522 130 F HA 0.648 5.174 4.527 -0.001 0.000 0.324 130 F C -2.136 173.702 175.800 0.064 0.000 1.077 130 F CA -2.665 55.363 58.000 0.046 0.000 0.944 130 F CB 2.384 41.413 39.000 0.047 0.000 1.175 130 F HN 0.287 nan 8.300 nan 0.000 0.468 131 P HA 0.213 nan 4.420 nan 0.000 0.278 131 P C -1.029 176.386 177.300 0.191 0.000 1.238 131 P CA -0.181 63.040 63.100 0.202 0.000 0.794 131 P CB 1.417 33.216 31.700 0.166 0.000 0.955 132 L N 2.162 123.497 121.223 0.186 0.000 2.313 132 L HA 0.474 4.814 4.340 -0.001 0.000 0.273 132 L C 0.696 177.632 176.870 0.110 0.000 1.028 132 L CA -0.755 54.169 54.840 0.141 0.000 0.871 132 L CB 0.914 43.063 42.059 0.151 0.000 1.242 132 L HN 0.380 nan 8.230 nan 0.000 0.434 133 A N 5.530 128.400 122.820 0.085 0.000 2.354 133 A HA 0.685 5.005 4.320 -0.001 0.000 0.269 133 A C -2.275 175.331 177.584 0.037 0.000 1.109 133 A CA -1.262 50.817 52.037 0.070 0.000 0.800 133 A CB -0.008 19.031 19.000 0.066 0.000 1.045 133 A HN 0.371 nan 8.150 nan 0.000 0.489 134 P HA 0.180 nan 4.420 nan 0.000 0.271 134 P C 0.045 177.348 177.300 0.006 0.000 1.216 134 P CA 0.192 63.286 63.100 -0.009 0.000 0.771 134 P CB 1.267 32.948 31.700 -0.032 0.000 0.864 135 S N 1.270 116.971 115.700 0.001 0.000 3.848 135 S HA 0.430 4.900 4.470 -0.001 0.000 0.266 135 S C 1.062 175.663 174.600 0.001 0.000 1.050 135 S CA -0.194 58.010 58.200 0.006 0.000 1.322 135 S CB 0.447 63.652 63.200 0.008 0.000 1.264 135 S HN 0.221 nan 8.310 nan 0.000 0.751 136 S N 0.321 116.023 115.700 0.002 0.000 2.527 136 S HA 0.271 4.741 4.470 -0.001 0.000 0.227 136 S C 1.225 175.825 174.600 -0.001 0.000 1.059 136 S CA 0.017 58.217 58.200 0.000 0.000 0.919 136 S CB -0.242 62.959 63.200 0.002 0.000 0.805 136 S HN 0.589 nan 8.310 nan 0.000 0.500 137 K N 2.307 122.707 120.400 0.001 0.000 2.555 137 K HA 0.107 4.426 4.320 -0.001 0.000 0.193 137 K C 0.880 177.480 176.600 -0.000 0.000 1.032 137 K CA 0.481 56.768 56.287 0.000 0.000 1.004 137 K CB 0.089 32.589 32.500 0.001 0.000 0.804 137 K HN 0.319 nan 8.250 nan 0.000 0.496 138 S N -0.994 114.705 115.700 -0.003 0.000 2.665 138 S HA 0.208 4.677 4.470 -0.001 0.000 0.235 138 S C -0.389 174.201 174.600 -0.016 0.000 1.084 138 S CA -0.736 57.459 58.200 -0.007 0.000 1.151 138 S CB 0.321 63.517 63.200 -0.006 0.000 1.151 138 S HN -0.069 nan 8.310 nan 0.000 0.461 139 T N 2.197 116.744 114.554 -0.011 0.000 3.446 139 T HA 0.360 4.710 4.350 -0.001 0.000 0.289 139 T C -0.767 173.927 174.700 -0.009 0.000 1.203 139 T CA -0.438 61.654 62.100 -0.014 0.000 1.645 139 T CB 0.440 69.301 68.868 -0.011 0.000 0.841 139 T HN 0.569 nan 8.240 nan 0.000 0.617 140 S N 0.409 116.104 115.700 -0.009 0.000 2.519 140 S HA 0.713 5.182 4.470 -0.001 0.000 0.309 140 S C 0.806 175.403 174.600 -0.006 0.000 1.100 140 S CA -0.317 57.880 58.200 -0.005 0.000 1.059 140 S CB 1.601 64.799 63.200 -0.003 0.000 1.008 140 S HN 1.118 nan 8.310 nan 0.000 0.478 141 G N 1.437 110.235 108.800 -0.005 0.000 2.303 141 G HA2 0.260 4.219 3.960 -0.001 0.000 0.260 141 G HA3 0.260 4.219 3.960 -0.001 0.000 0.260 141 G C 1.069 175.965 174.900 -0.006 0.000 1.106 141 G CA 0.148 45.245 45.100 -0.004 0.000 0.900 141 G HN 2.382 nan 8.290 nan 0.000 0.495 142 G N -1.801 106.995 108.800 -0.006 0.000 2.186 142 G HA2 -0.064 3.896 3.960 -0.001 0.000 0.266 142 G HA3 -0.064 3.896 3.960 -0.001 0.000 0.266 142 G C 0.520 175.412 174.900 -0.013 0.000 0.982 142 G CA 1.429 46.525 45.100 -0.007 0.000 0.670 142 G HN 1.938 nan 8.290 nan 0.000 0.533 143 T N -0.269 114.274 114.554 -0.018 0.000 2.885 143 T HA 0.807 5.156 4.350 -0.001 0.000 0.285 143 T C 0.007 174.684 174.700 -0.039 0.000 1.019 143 T CA 0.155 62.236 62.100 -0.032 0.000 1.010 143 T CB 2.277 71.126 68.868 -0.031 0.000 1.022 143 T HN 1.405 nan 8.240 nan 0.000 0.466 144 A N 1.237 124.019 122.820 -0.065 0.000 2.374 144 A HA 0.902 5.222 4.320 -0.001 0.000 0.317 144 A C -0.395 177.122 177.584 -0.111 0.000 1.094 144 A CA -0.954 51.039 52.037 -0.075 0.000 0.765 144 A CB 1.151 20.104 19.000 -0.078 0.000 1.268 144 A HN 1.136 nan 8.150 nan 0.000 0.438 145 A N 1.135 123.903 122.820 -0.087 0.000 2.312 145 A HA 0.815 5.135 4.320 -0.001 0.000 0.326 145 A C -0.488 177.030 177.584 -0.110 0.000 1.172 145 A CA -0.361 51.615 52.037 -0.100 0.000 0.821 145 A CB 0.351 19.329 19.000 -0.035 0.000 1.166 145 A HN 1.992 nan 8.150 nan 0.000 0.493 146 L N -0.609 120.514 121.223 -0.167 0.000 2.491 146 L HA 1.083 5.423 4.340 -0.001 0.000 0.254 146 L C -0.022 176.803 176.870 -0.075 0.000 1.048 146 L CA -0.017 54.756 54.840 -0.112 0.000 0.855 146 L CB 1.452 43.410 42.059 -0.168 0.000 1.466 146 L HN 1.323 nan 8.230 nan 0.000 0.409 147 G N -1.378 107.507 108.800 0.142 0.000 2.490 147 G HA2 0.542 4.502 3.960 -0.001 0.000 0.308 147 G HA3 0.542 4.502 3.960 -0.001 0.000 0.308 147 G C -2.029 173.168 174.900 0.494 0.000 1.286 147 G CA -0.338 45.005 45.100 0.406 0.000 0.825 147 G HN 0.806 nan 8.290 nan 0.000 0.479 148 c N -0.282 118.588 118.600 0.449 0.000 2.441 148 c HA 0.693 5.262 4.570 -0.001 0.000 0.318 148 c C -0.324 173.891 174.090 0.209 0.000 1.222 148 c CA -0.553 55.916 56.329 0.233 0.000 1.474 148 c CB 0.619 43.153 42.510 0.041 0.000 2.125 148 c HN 0.760 nan 8.230 nan 0.000 0.479 149 L N 4.824 126.170 121.223 0.205 0.000 2.260 149 L HA 0.618 4.958 4.340 -0.001 0.000 0.289 149 L C -0.479 176.488 176.870 0.162 0.000 1.057 149 L CA 0.324 55.295 54.840 0.220 0.000 0.811 149 L CB 0.942 43.169 42.059 0.280 0.000 1.184 149 L HN 0.519 nan 8.230 nan 0.000 0.429 150 V N 6.129 126.130 119.914 0.144 0.000 2.277 150 V HA 0.412 4.532 4.120 -0.001 0.000 0.269 150 V C 0.148 176.373 176.094 0.218 0.000 1.036 150 V CA -0.634 61.716 62.300 0.083 0.000 0.821 150 V CB 0.678 32.502 31.823 0.001 0.000 1.052 150 V HN 0.716 nan 8.190 nan 0.000 0.462 151 K N 2.822 123.329 120.400 0.178 0.000 2.207 151 K HA 0.425 4.744 4.320 -0.001 0.000 0.255 151 K C -0.629 176.097 176.600 0.209 0.000 0.941 151 K CA -0.563 55.865 56.287 0.235 0.000 0.825 151 K CB 1.033 33.720 32.500 0.312 0.000 1.119 151 K HN 0.668 nan 8.250 nan 0.000 0.430 152 D N 2.245 122.735 120.400 0.150 0.000 2.760 152 D HA -0.218 4.422 4.640 -0.001 0.000 0.244 152 D C -1.074 175.298 176.300 0.120 0.000 1.123 152 D CA 1.121 55.172 54.000 0.084 0.000 0.719 152 D CB -1.528 39.326 40.800 0.089 0.000 1.045 152 D HN 0.466 nan 8.370 nan 0.000 0.426 153 Y N -1.408 118.915 120.300 0.037 0.000 2.587 153 Y HA 0.817 5.366 4.550 -0.001 0.000 0.337 153 Y C -0.837 175.176 175.900 0.189 0.000 1.065 153 Y CA -1.842 56.219 58.100 -0.065 0.000 1.126 153 Y CB 1.540 39.734 38.460 -0.442 0.000 1.279 153 Y HN -0.018 nan 8.280 nan 0.000 0.489 154 F N 3.310 123.350 119.950 0.150 0.000 2.635 154 F HA 0.654 5.181 4.527 -0.001 0.000 0.314 154 F C -3.072 172.970 175.800 0.403 0.000 1.119 154 F CA -2.127 56.030 58.000 0.262 0.000 1.000 154 F CB 2.348 41.446 39.000 0.163 0.000 1.278 154 F HN 0.451 nan 8.300 nan 0.000 0.446 155 P HA 0.221 nan 4.420 nan 0.000 0.306 155 P C -0.908 176.339 177.300 -0.089 0.000 1.309 155 P CA -0.234 62.358 63.100 -0.846 0.000 0.759 155 P CB 1.026 32.153 31.700 -0.955 0.000 1.314 156 E N 0.148 120.159 120.200 -0.316 0.000 2.409 156 E HA 0.156 4.505 4.350 -0.001 0.000 0.257 156 E C -1.835 174.723 176.600 -0.069 0.000 1.150 156 E CA -0.790 55.519 56.400 -0.152 0.000 0.942 156 E CB -0.466 29.014 29.700 -0.367 0.000 0.979 156 E HN 0.419 nan 8.360 nan 0.000 0.447 157 P HA 0.287 nan 4.420 nan 0.000 0.287 157 P C -0.762 176.558 177.300 0.034 0.000 1.292 157 P CA -0.646 62.465 63.100 0.019 0.000 0.879 157 P CB 1.189 32.873 31.700 -0.026 0.000 1.214 158 V N 0.665 120.526 119.914 -0.089 0.000 2.630 158 V HA 0.488 4.607 4.120 -0.001 0.000 0.305 158 V C 0.354 176.381 176.094 -0.112 0.000 1.046 158 V CA -0.171 62.001 62.300 -0.213 0.000 0.934 158 V CB 1.770 33.233 31.823 -0.600 0.000 1.003 158 V HN 0.826 nan 8.190 nan 0.000 0.451 159 T N 2.086 116.579 114.554 -0.101 0.000 2.925 159 T HA 0.808 5.157 4.350 -0.001 0.000 0.285 159 T C -0.843 173.798 174.700 -0.099 0.000 1.021 159 T CA -0.712 61.344 62.100 -0.073 0.000 1.042 159 T CB 1.713 70.549 68.868 -0.054 0.000 1.037 159 T HN 0.374 nan 8.240 nan 0.000 0.481 160 V N 2.334 122.200 119.914 -0.080 0.000 2.525 160 V HA 0.689 4.808 4.120 -0.001 0.000 0.299 160 V C 0.093 176.122 176.094 -0.109 0.000 1.034 160 V CA -0.874 61.343 62.300 -0.139 0.000 0.863 160 V CB 1.413 33.156 31.823 -0.133 0.000 0.999 160 V HN 1.267 nan 8.190 nan 0.000 0.423 161 S N 2.531 118.129 115.700 -0.169 0.000 2.689 161 S HA 0.837 5.307 4.470 -0.001 0.000 0.306 161 S C -1.555 172.908 174.600 -0.230 0.000 1.104 161 S CA -0.770 57.382 58.200 -0.079 0.000 0.973 161 S CB 1.904 65.089 63.200 -0.026 0.000 1.121 161 S HN 0.562 nan 8.310 nan 0.000 0.523 162 W N 0.768 122.077 121.300 0.015 0.000 2.619 162 W HA 0.520 5.180 4.660 -0.001 0.000 0.327 162 W C -0.381 176.159 176.519 0.036 0.000 1.027 162 W CA -0.243 57.125 57.345 0.039 0.000 1.233 162 W CB 0.916 30.409 29.460 0.055 0.000 1.370 162 W HN 0.827 nan 8.180 nan 0.000 0.453 163 N N 2.158 120.991 118.700 0.223 0.000 2.727 163 N HA -0.226 4.513 4.740 -0.001 0.000 0.251 163 N C 0.211 175.763 175.510 0.069 0.000 1.040 163 N CA 1.531 54.657 53.050 0.125 0.000 0.712 163 N CB -1.680 36.888 38.487 0.134 0.000 0.912 163 N HN 0.511 nan 8.380 nan 0.000 0.545 164 S N -2.199 113.520 115.700 0.031 0.000 3.477 164 S HA -0.169 4.300 4.470 -0.001 0.000 0.357 164 S C 1.441 176.057 174.600 0.028 0.000 1.083 164 S CA 1.988 60.195 58.200 0.012 0.000 1.042 164 S CB -1.435 61.767 63.200 0.003 0.000 0.911 164 S HN 1.632 nan 8.310 nan 0.000 0.490 165 G N -0.686 108.147 108.800 0.055 0.000 2.213 165 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.236 165 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.236 165 G C 0.913 175.851 174.900 0.065 0.000 0.991 165 G CA 0.865 46.000 45.100 0.059 0.000 0.629 165 G HN 1.600 nan 8.290 nan 0.000 0.517 166 A N -0.744 122.116 122.820 0.065 0.000 1.972 166 A HA 0.445 4.765 4.320 -0.001 0.000 0.219 166 A C 1.293 178.919 177.584 0.069 0.000 1.169 166 A CA 1.838 53.908 52.037 0.055 0.000 0.635 166 A CB -0.033 18.992 19.000 0.043 0.000 0.810 166 A HN 1.395 nan 8.150 nan 0.000 0.446 167 L N 0.681 121.972 121.223 0.113 0.000 2.280 167 L HA 0.507 4.847 4.340 -0.001 0.000 0.287 167 L C 0.764 177.694 176.870 0.099 0.000 1.023 167 L CA 0.917 55.825 54.840 0.113 0.000 0.819 167 L CB 1.368 43.534 42.059 0.178 0.000 1.212 167 L HN 0.281 nan 8.230 nan 0.000 0.420 168 T N -1.282 113.293 114.554 0.035 0.000 3.010 168 T HA 0.217 4.567 4.350 -0.001 0.000 0.252 168 T C 0.683 175.352 174.700 -0.052 0.000 0.963 168 T CA 0.072 62.178 62.100 0.010 0.000 0.952 168 T CB -0.129 68.749 68.868 0.017 0.000 1.182 168 T HN 0.424 nan 8.240 nan 0.000 0.495 169 S N 1.432 117.098 115.700 -0.057 0.000 2.510 169 S HA 0.485 4.954 4.470 -0.001 0.000 0.279 169 S C 1.518 176.026 174.600 -0.153 0.000 1.284 169 S CA 0.390 58.538 58.200 -0.086 0.000 1.059 169 S CB 0.333 63.501 63.200 -0.053 0.000 0.901 169 S HN 1.082 nan 8.310 nan 0.000 0.491 170 G N 2.053 110.727 108.800 -0.210 0.000 2.184 170 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.264 170 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.264 170 G C 0.158 174.768 174.900 -0.483 0.000 0.975 170 G CA 0.069 44.986 45.100 -0.305 0.000 0.642 170 G HN 0.695 nan 8.290 nan 0.000 0.536 171 V N 2.539 122.191 119.914 -0.437 0.000 2.555 171 V HA 0.438 4.557 4.120 -0.001 0.000 0.286 171 V C 0.250 176.019 176.094 -0.541 0.000 1.044 171 V CA -0.260 61.803 62.300 -0.396 0.000 1.026 171 V CB 1.104 32.831 31.823 -0.160 0.000 0.981 171 V HN 0.366 nan 8.190 nan 0.000 0.480 172 H N 2.368 121.342 119.070 -0.161 0.000 2.906 172 H HA 0.371 4.926 4.556 -0.001 0.000 0.324 172 H C -0.361 174.737 175.328 -0.383 0.000 0.973 172 H CA -0.470 55.372 56.048 -0.343 0.000 1.321 172 H CB 1.822 31.249 29.762 -0.558 0.000 1.535 172 H HN 0.528 nan 8.280 nan 0.000 0.518 173 T N 5.026 119.492 114.554 -0.146 0.000 2.756 173 T HA 0.313 4.662 4.350 -0.001 0.000 0.290 173 T C 0.343 174.984 174.700 -0.098 0.000 0.985 173 T CA -0.438 61.644 62.100 -0.029 0.000 0.955 173 T CB 0.067 68.975 68.868 0.068 0.000 0.930 173 T HN 0.177 nan 8.240 nan 0.000 0.451 174 F N 3.584 123.616 119.950 0.136 0.000 2.380 174 F HA 0.407 4.934 4.527 -0.001 0.000 0.325 174 F C -1.633 174.228 175.800 0.102 0.000 1.136 174 F CA -2.400 55.664 58.000 0.106 0.000 1.171 174 F CB 0.106 39.164 39.000 0.096 0.000 1.230 174 F HN 0.336 nan 8.300 nan 0.000 0.554 175 P HA 0.142 nan 4.420 nan 0.000 0.268 175 P C -0.909 176.521 177.300 0.217 0.000 1.205 175 P CA -0.280 62.938 63.100 0.198 0.000 0.771 175 P CB 0.424 32.221 31.700 0.162 0.000 0.858 176 A N 2.668 125.608 122.820 0.201 0.000 2.425 176 A HA 0.421 4.740 4.320 -0.001 0.000 0.242 176 A C 0.190 177.918 177.584 0.240 0.000 1.077 176 A CA -0.172 52.011 52.037 0.244 0.000 0.781 176 A CB -0.159 18.983 19.000 0.236 0.000 1.020 176 A HN 0.479 nan 8.150 nan 0.000 0.494 177 V N 0.672 120.721 119.914 0.224 0.000 2.628 177 V HA 0.695 4.815 4.120 -0.001 0.000 0.306 177 V C -0.296 175.864 176.094 0.110 0.000 1.045 177 V CA -1.045 61.351 62.300 0.161 0.000 0.905 177 V CB 1.245 33.114 31.823 0.077 0.000 0.997 177 V HN 0.929 nan 8.190 nan 0.000 0.436 178 L N 4.340 125.551 121.223 -0.021 0.000 2.319 178 L HA 0.486 4.825 4.340 -0.001 0.000 0.280 178 L C 0.349 177.088 176.870 -0.219 0.000 1.099 178 L CA 0.629 55.236 54.840 -0.387 0.000 0.828 178 L CB 0.842 42.644 42.059 -0.428 0.000 1.150 178 L HN 0.911 nan 8.230 nan 0.000 0.442 179 Q N 1.945 121.604 119.800 -0.234 0.000 2.199 179 Q HA 0.260 4.600 4.340 -0.001 0.000 0.232 179 Q C 1.189 177.110 176.000 -0.131 0.000 0.969 179 Q CA 0.168 55.891 55.803 -0.133 0.000 0.925 179 Q CB 1.060 29.742 28.738 -0.094 0.000 1.198 179 Q HN 0.813 nan 8.270 nan 0.000 0.494 180 S N -0.671 114.976 115.700 -0.087 0.000 2.469 180 S HA -0.159 4.311 4.470 -0.001 0.000 0.238 180 S C 1.669 176.218 174.600 -0.086 0.000 0.998 180 S CA 1.211 59.364 58.200 -0.077 0.000 0.957 180 S CB -0.374 62.794 63.200 -0.054 0.000 0.764 180 S HN 0.642 nan 8.310 nan 0.000 0.514 181 S N 0.670 116.315 115.700 -0.090 0.000 2.507 181 S HA 0.310 4.779 4.470 -0.001 0.000 0.235 181 S C 1.753 176.273 174.600 -0.132 0.000 0.988 181 S CA 0.609 58.753 58.200 -0.093 0.000 0.944 181 S CB -1.012 62.143 63.200 -0.074 0.000 0.762 181 S HN 1.540 nan 8.310 nan 0.000 0.526 182 G N 0.459 109.157 108.800 -0.170 0.000 2.157 182 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.248 182 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.248 182 G C -0.135 174.619 174.900 -0.244 0.000 0.979 182 G CA 0.335 45.302 45.100 -0.222 0.000 0.650 182 G HN 0.540 nan 8.290 nan 0.000 0.529 183 L N -0.756 120.339 121.223 -0.214 0.000 2.322 183 L HA 0.755 5.095 4.340 -0.001 0.000 0.269 183 L C 0.211 176.896 176.870 -0.308 0.000 1.012 183 L CA -1.572 53.173 54.840 -0.159 0.000 0.815 183 L CB 1.219 43.239 42.059 -0.065 0.000 1.295 183 L HN 0.054 nan 8.230 nan 0.000 0.438 184 Y N -0.085 120.016 120.300 -0.332 0.000 2.453 184 Y HA 0.533 5.082 4.550 -0.001 0.000 0.326 184 Y C 0.363 176.011 175.900 -0.420 0.000 1.186 184 Y CA -0.281 57.551 58.100 -0.447 0.000 1.200 184 Y CB 2.083 40.103 38.460 -0.734 0.000 1.247 184 Y HN 0.455 nan 8.280 nan 0.000 0.482 185 S N 2.457 118.185 115.700 0.047 0.000 2.541 185 S HA 0.816 5.286 4.470 -0.001 0.000 0.280 185 S C -1.854 172.907 174.600 0.268 0.000 1.112 185 S CA -0.614 57.696 58.200 0.183 0.000 0.925 185 S CB 0.714 63.990 63.200 0.125 0.000 1.067 185 S HN 0.591 nan 8.310 nan 0.000 0.479 186 L N 1.320 122.741 121.223 0.330 0.000 2.415 186 L HA 0.907 5.246 4.340 -0.001 0.000 0.256 186 L C -0.777 176.241 176.870 0.247 0.000 1.010 186 L CA -0.426 54.583 54.840 0.280 0.000 0.826 186 L CB 1.502 43.743 42.059 0.303 0.000 1.405 186 L HN 0.449 nan 8.230 nan 0.000 0.410 187 S N 0.511 116.381 115.700 0.283 0.000 2.537 187 S HA 0.808 5.277 4.470 -0.001 0.000 0.301 187 S C -0.789 174.065 174.600 0.423 0.000 1.092 187 S CA -0.546 57.845 58.200 0.319 0.000 1.048 187 S CB 1.536 64.904 63.200 0.280 0.000 1.053 187 S HN 0.851 nan 8.310 nan 0.000 0.501 188 S N 1.900 117.826 115.700 0.377 0.000 2.532 188 S HA 0.745 5.215 4.470 -0.001 0.000 0.299 188 S C -0.692 174.201 174.600 0.489 0.000 1.105 188 S CA -0.622 57.826 58.200 0.413 0.000 1.018 188 S CB 0.531 63.961 63.200 0.384 0.000 1.021 188 S HN 0.686 nan 8.310 nan 0.000 0.483 189 V N 2.352 122.464 119.914 0.331 0.000 2.960 189 V HA 1.012 5.132 4.120 -0.001 0.000 0.315 189 V C -0.609 175.375 176.094 -0.184 0.000 1.087 189 V CA -0.731 61.654 62.300 0.142 0.000 0.982 189 V CB 1.510 33.478 31.823 0.241 0.000 1.039 189 V HN 0.747 nan 8.190 nan 0.000 0.437 190 V N 2.027 121.701 119.914 -0.400 0.000 2.932 190 V HA 0.758 4.878 4.120 -0.001 0.000 0.307 190 V C -0.154 175.713 176.094 -0.377 0.000 1.147 190 V CA 0.480 62.473 62.300 -0.511 0.000 0.951 190 V CB 2.644 33.933 31.823 -0.889 0.000 1.031 190 V HN 1.443 nan 8.190 nan 0.000 0.426 191 T N 3.872 118.263 114.554 -0.271 0.000 2.837 191 T HA 0.818 5.168 4.350 -0.001 0.000 0.285 191 T C -0.300 174.268 174.700 -0.220 0.000 0.984 191 T CA -0.200 61.780 62.100 -0.200 0.000 1.049 191 T CB 1.357 70.161 68.868 -0.106 0.000 0.947 191 T HN 1.562 nan 8.240 nan 0.000 0.472 192 V N -1.242 118.544 119.914 -0.214 0.000 3.160 192 V HA 0.835 4.954 4.120 -0.001 0.000 0.310 192 V C -3.018 173.021 176.094 -0.092 0.000 1.181 192 V CA -3.179 59.015 62.300 -0.177 0.000 1.047 192 V CB 1.803 33.427 31.823 -0.332 0.000 1.068 192 V HN 0.752 nan 8.190 nan 0.000 0.441 193 P HA 0.234 nan 4.420 nan 0.000 0.271 193 P C 0.629 177.925 177.300 -0.006 0.000 1.220 193 P CA 0.248 63.342 63.100 -0.010 0.000 0.768 193 P CB 1.434 33.143 31.700 0.015 0.000 0.848 194 S N 2.368 118.061 115.700 -0.011 0.000 2.383 194 S HA -0.160 4.309 4.470 -0.001 0.000 0.229 194 S C 1.955 176.565 174.600 0.016 0.000 1.030 194 S CA 2.036 60.233 58.200 -0.005 0.000 1.002 194 S CB -0.787 62.410 63.200 -0.006 0.000 0.829 194 S HN 0.722 nan 8.310 nan 0.000 0.467 195 S N 2.140 117.851 115.700 0.019 0.000 2.419 195 S HA -0.102 4.368 4.470 -0.001 0.000 0.233 195 S C 1.915 176.540 174.600 0.040 0.000 1.016 195 S CA 1.149 59.364 58.200 0.025 0.000 0.974 195 S CB -0.667 62.545 63.200 0.019 0.000 0.786 195 S HN 0.642 nan 8.310 nan 0.000 0.492 196 S N 2.162 117.898 115.700 0.059 0.000 2.481 196 S HA 0.162 4.631 4.470 -0.001 0.000 0.231 196 S C 1.687 176.361 174.600 0.123 0.000 0.996 196 S CA 0.316 58.569 58.200 0.088 0.000 0.942 196 S CB -0.941 62.336 63.200 0.128 0.000 0.768 196 S HN 0.513 nan 8.310 nan 0.000 0.520 197 L N 1.161 122.455 121.223 0.119 0.000 2.456 197 L HA -0.088 4.252 4.340 -0.001 0.000 0.225 197 L C 2.607 179.549 176.870 0.119 0.000 1.142 197 L CA 1.075 56.001 54.840 0.144 0.000 0.796 197 L CB -0.924 41.181 42.059 0.078 0.000 0.920 197 L HN 0.589 nan 8.230 nan 0.000 0.446 198 G N -1.325 107.522 108.800 0.078 0.000 2.459 198 G HA2 -0.093 3.867 3.960 -0.001 0.000 0.213 198 G HA3 -0.093 3.867 3.960 -0.001 0.000 0.213 198 G C 1.488 176.412 174.900 0.039 0.000 1.155 198 G CA 0.945 46.078 45.100 0.054 0.000 0.811 198 G HN 0.339 nan 8.290 nan 0.000 0.534 199 T N -0.653 113.917 114.554 0.027 0.000 3.056 199 T HA 0.159 4.508 4.350 -0.001 0.000 0.243 199 T C 0.980 175.653 174.700 -0.045 0.000 0.995 199 T CA -0.133 61.965 62.100 -0.003 0.000 1.091 199 T CB 0.098 68.964 68.868 -0.003 0.000 0.990 199 T HN 0.224 nan 8.240 nan 0.000 0.464 200 Q N 3.770 123.525 119.800 -0.074 0.000 2.337 200 Q HA 0.250 4.589 4.340 -0.001 0.000 0.270 200 Q C -0.058 175.732 176.000 -0.351 0.000 1.002 200 Q CA 0.072 55.736 55.803 -0.232 0.000 0.888 200 Q CB 0.355 28.924 28.738 -0.281 0.000 1.222 200 Q HN 0.483 nan 8.270 nan 0.000 0.400 201 T N 1.467 115.803 114.554 -0.363 0.000 2.922 201 T HA 0.543 4.892 4.350 -0.001 0.000 0.285 201 T C -0.801 173.591 174.700 -0.513 0.000 1.005 201 T CA -0.498 61.434 62.100 -0.279 0.000 1.061 201 T CB 0.527 69.339 68.868 -0.093 0.000 1.007 201 T HN 0.480 nan 8.240 nan 0.000 0.502 202 Y N 0.840 121.218 120.300 0.130 0.000 2.326 202 Y HA 0.606 5.156 4.550 -0.001 0.000 0.329 202 Y C -0.178 175.897 175.900 0.291 0.000 0.973 202 Y CA -1.138 57.106 58.100 0.240 0.000 1.162 202 Y CB 1.528 40.112 38.460 0.207 0.000 1.147 202 Y HN 0.556 nan 8.280 nan 0.000 0.456 203 I N 4.152 124.953 120.570 0.385 0.000 2.447 203 I HA 0.312 4.481 4.170 -0.001 0.000 0.287 203 I C -0.602 175.459 176.117 -0.094 0.000 1.023 203 I CA -0.879 60.501 61.300 0.133 0.000 1.083 203 I CB 1.209 39.236 38.000 0.046 0.000 1.245 203 I HN 0.698 nan 8.210 nan 0.000 0.434 204 c N 4.858 123.170 118.600 -0.479 0.000 2.347 204 c HA 0.507 5.076 4.570 -0.001 0.000 0.353 204 c C -0.139 173.645 174.090 -0.510 0.000 1.273 204 c CA -0.754 54.965 56.329 -1.017 0.000 1.861 204 c CB -0.198 41.431 42.510 -1.468 0.000 2.420 204 c HN 0.671 nan 8.230 nan 0.000 0.542 205 N N 3.638 122.082 118.700 -0.426 0.000 2.457 205 N HA 0.415 5.155 4.740 -0.001 0.000 0.250 205 N C -0.853 174.516 175.510 -0.236 0.000 0.982 205 N CA -0.207 52.697 53.050 -0.244 0.000 0.941 205 N CB 1.878 40.271 38.487 -0.157 0.000 1.120 205 N HN 0.652 nan 8.380 nan 0.000 0.505 206 V N 2.415 122.209 119.914 -0.200 0.000 2.435 206 V HA 0.344 4.464 4.120 -0.001 0.000 0.290 206 V C 0.019 176.034 176.094 -0.132 0.000 1.030 206 V CA -0.790 61.402 62.300 -0.181 0.000 0.881 206 V CB 1.553 33.260 31.823 -0.194 0.000 0.983 206 V HN 0.583 nan 8.190 nan 0.000 0.445 207 N N 2.139 120.769 118.700 -0.117 0.000 2.461 207 N HA 0.267 5.006 4.740 -0.001 0.000 0.284 207 N C -1.004 174.471 175.510 -0.059 0.000 1.049 207 N CA -0.461 52.540 53.050 -0.081 0.000 0.889 207 N CB 1.200 39.642 38.487 -0.075 0.000 1.365 207 N HN 0.834 nan 8.380 nan 0.000 0.499 208 H N 3.906 122.883 119.070 -0.155 0.000 2.643 208 H HA 0.227 4.782 4.556 -0.001 0.000 0.259 208 H C 0.412 175.687 175.328 -0.088 0.000 1.298 208 H CA -0.203 55.752 56.048 -0.155 0.000 1.301 208 H CB 0.755 30.415 29.762 -0.170 0.000 1.422 208 H HN 0.551 nan 8.280 nan 0.000 0.521 209 K N 3.031 123.270 120.400 -0.268 0.000 2.063 209 K HA -0.101 4.218 4.320 -0.001 0.000 0.208 209 K C -0.938 175.485 176.600 -0.295 0.000 1.048 209 K CA 1.348 57.500 56.287 -0.225 0.000 0.928 209 K CB -0.612 31.796 32.500 -0.153 0.000 0.713 209 K HN 0.464 nan 8.250 nan 0.000 0.442 210 P HA -0.202 nan 4.420 nan 0.000 0.217 210 P C 1.128 178.295 177.300 -0.222 0.000 1.151 210 P CA 1.757 64.643 63.100 -0.357 0.000 0.849 210 P CB 0.036 31.466 31.700 -0.449 0.000 0.787 211 S N -3.202 112.352 115.700 -0.244 0.000 2.540 211 S HA 0.159 4.628 4.470 -0.001 0.000 0.218 211 S C 0.863 175.463 174.600 -0.000 0.000 0.977 211 S CA 0.095 58.302 58.200 0.012 0.000 0.918 211 S CB -1.029 62.318 63.200 0.246 0.000 0.806 211 S HN 0.015 nan 8.310 nan 0.000 0.496 212 N N 1.101 119.763 118.700 -0.063 0.000 2.725 212 N HA -0.148 4.591 4.740 -0.001 0.000 0.249 212 N C -1.123 174.379 175.510 -0.013 0.000 1.103 212 N CA 1.196 54.220 53.050 -0.042 0.000 0.707 212 N CB -1.944 36.525 38.487 -0.030 0.000 1.043 212 N HN 0.547 nan 8.380 nan 0.000 0.553 213 T N 1.191 115.754 114.554 0.015 0.000 2.744 213 T HA 0.390 4.739 4.350 -0.001 0.000 0.291 213 T C 0.169 174.865 174.700 -0.007 0.000 0.957 213 T CA -0.413 61.701 62.100 0.023 0.000 1.002 213 T CB 1.209 70.118 68.868 0.068 0.000 0.919 213 T HN 0.099 nan 8.240 nan 0.000 0.468 214 K N 2.186 122.569 120.400 -0.028 0.000 2.270 214 K HA 0.748 5.067 4.320 -0.001 0.000 0.255 214 K C -1.213 175.351 176.600 -0.060 0.000 0.936 214 K CA -0.866 55.392 56.287 -0.050 0.000 0.809 214 K CB 2.292 34.763 32.500 -0.048 0.000 1.131 214 K HN 0.279 nan 8.250 nan 0.000 0.427 215 V N 2.354 122.218 119.914 -0.084 0.000 2.623 215 V HA 0.213 4.333 4.120 -0.001 0.000 0.304 215 V C -1.227 174.801 176.094 -0.109 0.000 1.054 215 V CA -1.049 61.196 62.300 -0.092 0.000 0.882 215 V CB 2.050 33.806 31.823 -0.112 0.000 1.002 215 V HN 0.731 nan 8.190 nan 0.000 0.424 216 D N 3.678 124.024 120.400 -0.090 0.000 2.329 216 D HA 0.421 5.061 4.640 -0.001 0.000 0.232 216 D C -0.329 175.921 176.300 -0.082 0.000 1.088 216 D CA -0.448 53.494 54.000 -0.096 0.000 0.835 216 D CB 2.290 43.050 40.800 -0.067 0.000 1.078 216 D HN 0.411 nan 8.370 nan 0.000 0.495 217 K N 1.947 122.283 120.400 -0.106 0.000 2.394 217 K HA 0.192 4.511 4.320 -0.001 0.000 0.260 217 K C -0.536 176.055 176.600 -0.015 0.000 0.967 217 K CA -0.756 55.493 56.287 -0.063 0.000 0.855 217 K CB 1.112 33.563 32.500 -0.081 0.000 1.101 217 K HN 0.079 nan 8.250 nan 0.000 0.433 218 K N 3.730 124.151 120.400 0.033 0.000 2.297 218 K HA 0.258 4.577 4.320 -0.001 0.000 0.286 218 K C -1.088 175.591 176.600 0.132 0.000 1.053 218 K CA -0.570 55.771 56.287 0.090 0.000 0.940 218 K CB 0.778 33.320 32.500 0.069 0.000 1.019 218 K HN 0.383 nan 8.250 nan 0.000 0.475 219 V N 5.301 125.345 119.914 0.217 0.000 2.357 219 V HA 0.269 4.388 4.120 -0.001 0.000 0.284 219 V C -0.476 175.746 176.094 0.213 0.000 1.018 219 V CA -0.634 61.804 62.300 0.230 0.000 0.841 219 V CB 1.219 33.240 31.823 0.331 0.000 0.991 219 V HN 0.855 nan 8.190 nan 0.000 0.437 220 E N 5.118 125.409 120.200 0.152 0.000 2.320 220 E HA 0.554 4.903 4.350 -0.001 0.000 0.264 220 E C -2.562 174.096 176.600 0.096 0.000 0.923 220 E CA -1.956 54.521 56.400 0.128 0.000 0.796 220 E CB 1.861 31.620 29.700 0.099 0.000 1.262 220 E HN 0.413 nan 8.360 nan 0.000 0.428 221 P HA 0.000 nan 4.420 nan 0.000 0.216 221 P CA 0.000 63.134 63.100 0.057 0.000 0.800 221 P CB 0.000 31.730 31.700 0.050 0.000 0.726