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 1d5b_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQSGAE LMKPGASVKI ScKATGYTFS SFWIEWVKQR PGHGLEWIGE DATA SEQUENCE IPGSGGTHYN EKFKGKATFT ADKSSNTAYM QLTSEDSAVY YcARGHSYYG DATA SEQUENCE DYWGQGTSVT VSSASTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPK 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 0.000 176.052 176.000 0.087 0.000 1.003 1 Q CA 0.000 55.836 55.803 0.055 0.000 1.022 1 Q CB 0.000 28.759 28.738 0.035 0.000 1.108 2 V N 1.994 121.966 119.914 0.097 0.000 2.439 2 V HA 0.285 4.405 4.120 0.000 0.000 0.271 2 V C 0.576 176.718 176.094 0.080 0.000 1.040 2 V CA 0.141 62.520 62.300 0.132 0.000 1.002 2 V CB 0.703 32.635 31.823 0.181 0.000 1.000 2 V HN 0.489 nan 8.190 nan 0.000 0.477 3 Q N 4.008 123.872 119.800 0.106 0.000 2.668 3 Q HA 0.770 5.110 4.340 0.000 0.000 0.298 3 Q C -1.243 174.805 176.000 0.081 0.000 1.071 3 Q CA -1.006 54.834 55.803 0.062 0.000 0.789 3 Q CB 3.207 31.968 28.738 0.040 0.000 1.497 3 Q HN 0.603 nan 8.270 nan 0.000 0.460 4 L N 2.072 123.325 121.223 0.051 0.000 2.588 4 L HA 0.227 4.567 4.340 0.000 0.000 0.256 4 L C -1.255 175.636 176.870 0.035 0.000 1.083 4 L CA -0.155 54.711 54.840 0.043 0.000 0.909 4 L CB 1.695 43.769 42.059 0.025 0.000 1.121 4 L HN 0.483 nan 8.230 nan 0.000 0.470 5 Q N 2.734 122.547 119.800 0.022 0.000 2.323 5 Q HA 0.295 4.635 4.340 0.000 0.000 0.257 5 Q C -0.529 175.488 176.000 0.028 0.000 1.022 5 Q CA -0.067 55.749 55.803 0.022 0.000 0.919 5 Q CB 1.320 30.061 28.738 0.005 0.000 1.220 5 Q HN 0.453 nan 8.270 nan 0.000 0.427 6 Q N 1.042 120.875 119.800 0.055 0.000 2.260 6 Q HA 0.254 4.594 4.340 0.000 0.000 0.242 6 Q C 0.239 176.281 176.000 0.069 0.000 0.932 6 Q CA -0.502 55.351 55.803 0.083 0.000 0.891 6 Q CB 1.298 30.113 28.738 0.128 0.000 1.222 6 Q HN 0.728 nan 8.270 nan 0.000 0.453 7 S N 0.438 116.187 115.700 0.081 0.000 2.592 7 S HA 0.165 4.635 4.470 0.000 0.000 0.256 7 S C 0.566 175.197 174.600 0.052 0.000 1.369 7 S CA -0.325 57.913 58.200 0.064 0.000 0.984 7 S CB 0.264 63.512 63.200 0.081 0.000 0.919 7 S HN 0.693 nan 8.310 nan 0.000 0.576 8 G N -0.359 108.459 108.800 0.030 0.000 2.599 8 G HA2 0.540 4.500 3.960 0.000 0.000 0.264 8 G HA3 0.540 4.500 3.960 0.000 0.000 0.264 8 G C 0.176 175.080 174.900 0.007 0.000 1.200 8 G CA -0.521 44.584 45.100 0.008 0.000 0.896 8 G HN 1.255 nan 8.290 nan 0.000 0.536 9 A N 0.008 122.816 122.820 -0.021 0.000 2.445 9 A HA 0.556 4.876 4.320 0.000 0.000 0.242 9 A C 0.517 178.081 177.584 -0.034 0.000 1.075 9 A CA 0.103 52.124 52.037 -0.027 0.000 0.777 9 A CB 0.134 19.094 19.000 -0.067 0.000 1.013 9 A HN 0.813 nan 8.150 nan 0.000 0.493 10 E N 0.451 120.644 120.200 -0.012 0.000 2.458 10 E HA 0.670 5.020 4.350 0.000 0.000 0.278 10 E C -1.772 174.830 176.600 0.003 0.000 1.004 10 E CA -0.943 55.454 56.400 -0.006 0.000 0.823 10 E CB 1.215 30.923 29.700 0.014 0.000 1.396 10 E HN 0.460 nan 8.360 nan 0.000 0.463 11 L N 0.933 122.169 121.223 0.022 0.000 2.354 11 L HA 0.753 5.093 4.340 0.000 0.000 0.269 11 L C -1.207 175.702 176.870 0.066 0.000 1.005 11 L CA -0.579 54.291 54.840 0.049 0.000 0.819 11 L CB 1.885 43.996 42.059 0.086 0.000 1.311 11 L HN 0.820 nan 8.230 nan 0.000 0.423 12 M N 2.653 122.299 119.600 0.078 0.000 2.644 12 M HA 0.513 4.993 4.480 0.000 0.000 0.273 12 M C -1.647 174.698 176.300 0.075 0.000 1.253 12 M CA -0.478 54.861 55.300 0.065 0.000 0.852 12 M CB 2.168 34.793 32.600 0.042 0.000 1.708 12 M HN 0.519 nan 8.290 nan 0.000 0.471 13 K N 1.776 122.211 120.400 0.057 0.000 2.098 13 K HA 0.600 4.920 4.320 0.000 0.000 0.261 13 K C -2.589 174.036 176.600 0.042 0.000 0.987 13 K CA -1.639 54.681 56.287 0.054 0.000 0.916 13 K CB 0.173 32.698 32.500 0.041 0.000 1.039 13 K HN 0.343 nan 8.250 nan 0.000 0.455 14 P HA -0.067 nan 4.420 nan 0.000 0.267 14 P C 0.684 177.996 177.300 0.019 0.000 1.200 14 P CA 0.800 63.920 63.100 0.033 0.000 0.772 14 P CB 0.522 32.241 31.700 0.032 0.000 0.855 15 G N 0.582 109.389 108.800 0.012 0.000 2.328 15 G HA2 -0.264 3.696 3.960 0.000 0.000 0.256 15 G HA3 -0.264 3.696 3.960 0.000 0.000 0.256 15 G C 0.614 175.512 174.900 -0.003 0.000 1.014 15 G CA 0.321 45.422 45.100 0.001 0.000 0.620 15 G HN 0.851 nan 8.290 nan 0.000 0.530 16 A N -0.168 122.654 122.820 0.003 0.000 2.275 16 A HA 0.891 5.212 4.320 0.000 0.000 0.282 16 A C 0.894 178.471 177.584 -0.012 0.000 1.275 16 A CA 1.132 53.168 52.037 -0.002 0.000 0.842 16 A CB 0.563 19.567 19.000 0.007 0.000 1.280 16 A HN 2.073 nan 8.150 nan 0.000 0.508 17 S N -2.401 113.288 115.700 -0.018 0.000 2.667 17 S HA 0.720 5.190 4.470 0.000 0.000 0.292 17 S C -1.016 173.564 174.600 -0.033 0.000 1.126 17 S CA -0.241 57.939 58.200 -0.034 0.000 0.881 17 S CB 1.277 64.449 63.200 -0.047 0.000 1.132 17 S HN 1.961 nan 8.310 nan 0.000 0.492 18 V N 0.452 120.334 119.914 -0.053 0.000 2.888 18 V HA 0.659 4.779 4.120 0.000 0.000 0.309 18 V C -1.726 174.323 176.094 -0.075 0.000 1.114 18 V CA -0.620 61.650 62.300 -0.051 0.000 0.940 18 V CB 2.050 33.846 31.823 -0.045 0.000 1.021 18 V HN 1.022 nan 8.190 nan 0.000 0.426 19 K N 6.278 126.653 120.400 -0.042 0.000 2.394 19 K HA 0.608 4.928 4.320 0.000 0.000 0.260 19 K C -1.147 175.471 176.600 0.030 0.000 0.967 19 K CA -0.522 55.751 56.287 -0.023 0.000 0.855 19 K CB 1.728 34.227 32.500 -0.002 0.000 1.101 19 K HN 0.629 nan 8.250 nan 0.000 0.433 20 I N 2.785 123.355 120.570 0.001 0.000 2.336 20 I HA 0.098 4.268 4.170 0.000 0.000 0.292 20 I C 0.689 176.916 176.117 0.182 0.000 0.991 20 I CA -0.393 60.952 61.300 0.076 0.000 1.227 20 I CB 1.660 39.693 38.000 0.056 0.000 1.366 20 I HN 0.576 nan 8.210 nan 0.000 0.466 21 S N 5.096 120.905 115.700 0.182 0.000 2.672 21 S HA 0.492 4.962 4.470 0.000 0.000 0.276 21 S C -0.467 174.197 174.600 0.107 0.000 1.207 21 S CA -0.629 57.601 58.200 0.050 0.000 1.002 21 S CB 1.821 65.024 63.200 0.004 0.000 0.998 21 S HN 0.782 nan 8.310 nan 0.000 0.542 22 c N 2.859 121.449 118.600 -0.016 0.000 3.078 22 c HA 0.515 5.085 4.570 0.000 0.000 0.320 22 c C -0.489 173.558 174.090 -0.072 0.000 1.039 22 c CA -0.661 55.682 56.329 0.024 0.000 1.386 22 c CB -0.564 41.976 42.510 0.050 0.000 1.836 22 c HN 1.082 nan 8.230 nan 0.000 0.514 23 K N 4.253 124.605 120.400 -0.080 0.000 2.292 23 K HA 0.612 4.932 4.320 0.000 0.000 0.290 23 K C 0.327 176.887 176.600 -0.067 0.000 1.083 23 K CA 0.042 56.255 56.287 -0.124 0.000 0.918 23 K CB 0.698 33.135 32.500 -0.104 0.000 1.089 23 K HN 0.827 nan 8.250 nan 0.000 0.473 24 A N 3.772 126.540 122.820 -0.087 0.000 2.354 24 A HA 0.421 4.741 4.320 0.000 0.000 0.269 24 A C -0.444 177.129 177.584 -0.019 0.000 1.109 24 A CA -0.169 51.922 52.037 0.089 0.000 0.800 24 A CB 1.000 20.219 19.000 0.366 0.000 1.045 24 A HN 0.732 nan 8.150 nan 0.000 0.489 25 T N 0.038 114.671 114.554 0.132 0.000 2.883 25 T HA 0.602 4.952 4.350 0.000 0.000 0.301 25 T C 0.622 175.443 174.700 0.202 0.000 1.158 25 T CA 0.535 62.674 62.100 0.066 0.000 1.007 25 T CB 1.658 70.545 68.868 0.031 0.000 1.186 25 T HN 2.193 nan 8.240 nan 0.000 0.499 26 G N 1.565 110.433 108.800 0.114 0.000 2.176 26 G HA2 -0.149 3.811 3.960 0.000 0.000 0.252 26 G HA3 -0.149 3.811 3.960 0.000 0.000 0.252 26 G C -0.259 174.801 174.900 0.267 0.000 1.024 26 G CA 1.060 46.254 45.100 0.157 0.000 0.755 26 G HN 1.524 nan 8.290 nan 0.000 0.507 27 Y N -3.664 116.660 120.300 0.040 0.000 2.732 27 Y HA 0.560 5.110 4.550 0.000 0.000 0.342 27 Y C -0.036 175.955 175.900 0.151 0.000 1.203 27 Y CA -1.024 57.118 58.100 0.069 0.000 1.092 27 Y CB 0.073 38.501 38.460 -0.054 0.000 1.345 27 Y HN 0.733 nan 8.280 nan 0.000 0.458 28 T N 1.013 115.672 114.554 0.175 0.000 2.825 28 T HA 0.080 4.430 4.350 0.000 0.000 0.270 28 T C 0.703 175.434 174.700 0.052 0.000 0.919 28 T CA -0.149 62.008 62.100 0.095 0.000 1.159 28 T CB -0.368 68.602 68.868 0.169 0.000 0.889 28 T HN 0.652 nan 8.240 nan 0.000 0.565 29 F N 3.884 123.585 119.950 -0.414 0.000 2.085 29 F HA -0.246 4.281 4.527 0.000 0.000 0.299 29 F C 2.430 178.202 175.800 -0.047 0.000 1.096 29 F CA 2.333 60.104 58.000 -0.382 0.000 1.227 29 F CB -0.684 38.130 39.000 -0.309 0.000 0.983 29 F HN 0.666 nan 8.300 nan 0.000 0.482 30 S N -1.817 113.829 115.700 -0.090 0.000 2.561 30 S HA -0.051 4.419 4.470 0.000 0.000 0.225 30 S C 1.915 176.390 174.600 -0.208 0.000 0.977 30 S CA 0.842 58.917 58.200 -0.209 0.000 0.926 30 S CB -0.424 62.717 63.200 -0.099 0.000 0.769 30 S HN 0.322 nan 8.310 nan 0.000 0.533 31 S N 0.701 116.333 115.700 -0.113 0.000 2.425 31 S HA 0.335 4.805 4.470 0.000 0.000 0.225 31 S C 0.070 174.392 174.600 -0.462 0.000 1.024 31 S CA 0.180 58.209 58.200 -0.286 0.000 0.951 31 S CB -0.181 62.806 63.200 -0.353 0.000 0.796 31 S HN 0.578 nan 8.310 nan 0.000 0.498 32 F N -0.085 119.823 119.950 -0.070 0.000 2.458 32 F HA 0.464 4.991 4.527 0.000 0.000 0.330 32 F C -0.200 175.441 175.800 -0.264 0.000 1.082 32 F CA -1.650 56.284 58.000 -0.110 0.000 0.995 32 F CB 0.581 39.537 39.000 -0.074 0.000 1.170 32 F HN 0.068 nan 8.300 nan 0.000 0.478 33 W N 3.339 124.523 121.300 -0.193 0.000 2.190 33 W HA 0.391 5.051 4.660 -0.000 0.000 0.330 33 W C -0.408 175.935 176.519 -0.293 0.000 1.299 33 W CA -0.307 56.867 57.345 -0.285 0.000 1.215 33 W CB 0.268 29.471 29.460 -0.429 0.000 1.147 33 W HN 0.043 nan 8.180 nan 0.000 0.563 34 I N 2.999 123.506 120.570 -0.105 0.000 2.354 34 I HA 0.236 4.406 4.170 0.000 0.000 0.292 34 I C 0.037 175.917 176.117 -0.395 0.000 0.989 34 I CA -1.122 60.012 61.300 -0.276 0.000 1.188 34 I CB 0.979 38.819 38.000 -0.266 0.000 1.342 34 I HN 0.479 nan 8.210 nan 0.000 0.457 35 E N 5.072 124.933 120.200 -0.564 0.000 2.221 35 E HA 0.492 4.842 4.350 0.000 0.000 0.268 35 E C -1.688 174.403 176.600 -0.849 0.000 0.933 35 E CA -0.619 55.456 56.400 -0.542 0.000 0.809 35 E CB 2.096 31.655 29.700 -0.235 0.000 1.190 35 E HN 0.349 nan 8.360 nan 0.000 0.406 36 W N 1.576 122.637 121.300 -0.398 0.000 2.683 36 W HA 0.447 5.107 4.660 0.000 0.000 0.329 36 W C -0.739 175.657 176.519 -0.204 0.000 1.037 36 W CA -0.784 56.427 57.345 -0.224 0.000 1.232 36 W CB 1.442 30.811 29.460 -0.151 0.000 1.390 36 W HN 0.267 nan 8.180 nan 0.000 0.465 37 V N 0.748 120.782 119.914 0.199 0.000 2.769 37 V HA 0.694 4.814 4.120 0.000 0.000 0.312 37 V C -0.600 175.684 176.094 0.316 0.000 1.061 37 V CA -1.407 61.030 62.300 0.227 0.000 0.931 37 V CB 1.814 33.850 31.823 0.355 0.000 1.010 37 V HN 0.559 nan 8.190 nan 0.000 0.433 38 K N 3.118 123.631 120.400 0.187 0.000 2.156 38 K HA 0.628 4.948 4.320 0.000 0.000 0.254 38 K C -0.931 175.722 176.600 0.090 0.000 0.950 38 K CA -0.661 55.654 56.287 0.046 0.000 0.849 38 K CB 1.892 34.469 32.500 0.128 0.000 1.100 38 K HN 0.973 nan 8.250 nan 0.000 0.434 39 Q N 4.017 123.784 119.800 -0.055 0.000 2.444 39 Q HA 0.230 4.570 4.340 0.000 0.000 0.251 39 Q C -1.321 174.664 176.000 -0.025 0.000 0.939 39 Q CA -0.604 55.232 55.803 0.056 0.000 0.740 39 Q CB 1.132 29.984 28.738 0.189 0.000 1.308 39 Q HN 0.560 nan 8.270 nan 0.000 0.461 40 R N 3.160 123.690 120.500 0.049 0.000 2.582 40 R HA 0.303 4.643 4.340 0.000 0.000 0.271 40 R C -2.275 174.043 176.300 0.031 0.000 1.078 40 R CA -1.675 54.450 56.100 0.041 0.000 1.127 40 R CB 0.276 30.655 30.300 0.133 0.000 1.038 40 R HN 0.465 nan 8.270 nan 0.000 0.500 41 P HA -0.120 nan 4.420 nan 0.000 0.255 41 P C 0.020 177.262 177.300 -0.098 0.000 1.151 41 P CA 1.173 64.247 63.100 -0.043 0.000 0.767 41 P CB 0.169 31.844 31.700 -0.041 0.000 0.736 42 G N 2.929 111.707 108.800 -0.036 0.000 2.372 42 G HA2 -0.281 3.679 3.960 0.000 0.000 0.297 42 G HA3 -0.281 3.679 3.960 0.000 0.000 0.297 42 G C 0.290 175.208 174.900 0.029 0.000 1.005 42 G CA 0.118 45.203 45.100 -0.024 0.000 1.173 42 G HN 0.836 nan 8.290 nan 0.000 0.511 43 H N -1.397 117.700 119.070 0.045 0.000 3.233 43 H HA 0.397 4.953 4.556 0.000 0.000 0.252 43 H C 1.379 176.747 175.328 0.066 0.000 1.175 43 H CA -0.138 55.942 56.048 0.054 0.000 1.018 43 H CB 0.726 30.522 29.762 0.058 0.000 2.006 43 H HN 1.473 nan 8.280 nan 0.000 0.714 44 G N 1.175 110.078 108.800 0.171 0.000 2.527 44 G HA2 -0.241 3.719 3.960 0.000 0.000 0.227 44 G HA3 -0.241 3.719 3.960 0.000 0.000 0.227 44 G C -1.026 173.963 174.900 0.148 0.000 1.291 44 G CA -0.387 44.788 45.100 0.125 0.000 0.904 44 G HN 0.114 nan 8.290 nan 0.000 0.577 45 L N -0.036 121.278 121.223 0.151 0.000 2.381 45 L HA 0.760 5.100 4.340 0.000 0.000 0.268 45 L C -0.201 176.800 176.870 0.217 0.000 0.997 45 L CA -0.711 54.252 54.840 0.205 0.000 0.818 45 L CB 2.317 44.513 42.059 0.227 0.000 1.310 45 L HN 0.694 nan 8.230 nan 0.000 0.416 46 E N 1.011 121.357 120.200 0.243 0.000 2.234 46 E HA 0.211 4.561 4.350 0.000 0.000 0.266 46 E C -1.746 174.989 176.600 0.225 0.000 0.877 46 E CA -0.632 55.919 56.400 0.250 0.000 0.758 46 E CB 2.331 32.204 29.700 0.289 0.000 1.170 46 E HN 0.402 nan 8.360 nan 0.000 0.415 47 W N 6.152 127.486 121.300 0.056 0.000 2.358 47 W HA 0.263 4.923 4.660 0.000 0.000 0.307 47 W C 0.021 176.472 176.519 -0.113 0.000 1.203 47 W CA -0.225 57.120 57.345 -0.001 0.000 1.279 47 W CB 0.330 29.801 29.460 0.018 0.000 1.264 47 W HN 0.667 nan 8.180 nan 0.000 0.474 48 I N 5.092 125.204 120.570 -0.763 0.000 2.406 48 I HA 0.149 4.319 4.170 0.000 0.000 0.249 48 I C 1.522 177.162 176.117 -0.796 0.000 1.122 48 I CA 1.335 62.089 61.300 -0.911 0.000 1.431 48 I CB -0.579 37.095 38.000 -0.543 0.000 1.087 48 I HN 0.632 nan 8.210 nan 0.000 0.424 49 G N 0.905 108.825 108.800 -1.467 0.000 2.350 49 G HA2 0.156 4.116 3.960 0.000 0.000 0.282 49 G HA3 0.156 4.116 3.960 0.000 0.000 0.282 49 G C -1.545 172.898 174.900 -0.762 0.000 1.314 49 G CA -0.401 43.952 45.100 -1.245 0.000 0.915 49 G HN 0.320 nan 8.290 nan 0.000 0.499 50 E N -1.489 118.512 120.200 -0.332 0.000 2.447 50 E HA 0.812 5.162 4.350 0.000 0.000 0.279 50 E C -0.465 176.141 176.600 0.010 0.000 1.053 50 E CA -0.913 55.357 56.400 -0.216 0.000 0.840 50 E CB 2.318 32.121 29.700 0.172 0.000 1.409 50 E HN 1.173 nan 8.360 nan 0.000 0.461 51 I N -1.049 119.610 120.570 0.149 0.000 3.848 51 I HA 0.442 4.612 4.170 0.000 0.000 0.280 51 I C -2.370 173.574 176.117 -0.288 0.000 1.127 51 I CA -1.869 59.485 61.300 0.090 0.000 1.295 51 I CB 2.461 40.479 38.000 0.030 0.000 1.270 51 I HN 0.514 nan 8.210 nan 0.000 0.418 52 P HA 0.217 nan 4.420 nan 0.000 0.332 52 P C 1.107 178.264 177.300 -0.238 0.000 1.067 52 P CA 0.907 63.792 63.100 -0.357 0.000 1.316 52 P CB 1.141 32.418 31.700 -0.705 0.000 1.222 53 G N 1.853 110.482 108.800 -0.285 0.000 2.514 53 G HA2 -0.262 3.698 3.960 0.000 0.000 0.217 53 G HA3 -0.262 3.698 3.960 0.000 0.000 0.217 53 G C 1.699 176.521 174.900 -0.131 0.000 1.198 53 G CA 2.066 47.061 45.100 -0.175 0.000 0.780 53 G HN 0.431 nan 8.290 nan 0.000 0.565 54 S N -0.904 114.695 115.700 -0.169 0.000 2.501 54 S HA 0.362 4.832 4.470 0.000 0.000 0.220 54 S C 1.962 176.514 174.600 -0.079 0.000 0.997 54 S CA 1.032 59.171 58.200 -0.102 0.000 0.919 54 S CB 0.139 63.288 63.200 -0.086 0.000 0.778 54 S HN 1.686 nan 8.310 nan 0.000 0.523 55 G N 0.854 109.584 108.800 -0.116 0.000 2.179 55 G HA2 -0.129 3.831 3.960 0.000 0.000 0.260 55 G HA3 -0.129 3.831 3.960 0.000 0.000 0.260 55 G C 0.404 175.293 174.900 -0.018 0.000 0.977 55 G CA -0.109 44.963 45.100 -0.047 0.000 0.641 55 G HN 1.092 nan 8.290 nan 0.000 0.533 56 G N -0.011 108.751 108.800 -0.064 0.000 2.483 56 G HA2 0.659 4.619 3.960 0.000 0.000 0.248 56 G HA3 0.659 4.619 3.960 0.000 0.000 0.248 56 G C 0.254 175.200 174.900 0.077 0.000 1.248 56 G CA 1.031 46.139 45.100 0.013 0.000 0.838 56 G HN 1.500 nan 8.290 nan 0.000 0.566 57 T N -1.323 113.308 114.554 0.129 0.000 2.912 57 T HA 0.503 4.853 4.350 0.000 0.000 0.299 57 T C -0.948 173.781 174.700 0.049 0.000 1.052 57 T CA -0.947 61.270 62.100 0.194 0.000 0.996 57 T CB 1.931 70.950 68.868 0.251 0.000 1.070 57 T HN 0.517 nan 8.240 nan 0.000 0.465 58 H N 2.351 121.582 119.070 0.268 0.000 2.725 58 H HA 0.293 4.849 4.556 0.000 0.000 0.283 58 H C -0.939 174.480 175.328 0.151 0.000 1.110 58 H CA -0.372 55.822 56.048 0.245 0.000 1.289 58 H CB 0.264 30.162 29.762 0.225 0.000 1.400 58 H HN 0.597 nan 8.280 nan 0.000 0.493 59 Y N 1.378 121.883 120.300 0.341 0.000 2.304 59 Y HA -0.013 4.537 4.550 0.000 0.000 0.327 59 Y C 1.422 177.457 175.900 0.224 0.000 1.209 59 Y CA -0.219 58.015 58.100 0.224 0.000 1.299 59 Y CB 0.763 39.278 38.460 0.092 0.000 1.249 59 Y HN 0.501 nan 8.280 nan 0.000 0.519 60 N N 3.082 121.952 118.700 0.284 0.000 2.401 60 N HA -0.043 4.697 4.740 0.000 0.000 0.255 60 N C 0.624 176.362 175.510 0.379 0.000 1.110 60 N CA 0.047 53.319 53.050 0.370 0.000 0.949 60 N CB 0.725 39.406 38.487 0.323 0.000 1.110 60 N HN 0.721 nan 8.380 nan 0.000 0.490 61 E N 3.213 123.595 120.200 0.304 0.000 2.197 61 E HA -0.292 4.058 4.350 0.000 0.000 0.205 61 E C 1.220 177.925 176.600 0.174 0.000 1.029 61 E CA 1.239 57.765 56.400 0.211 0.000 0.828 61 E CB 0.019 29.815 29.700 0.161 0.000 0.737 61 E HN 0.691 nan 8.360 nan 0.000 0.464 62 K N -0.457 120.075 120.400 0.219 0.000 2.209 62 K HA -0.121 4.200 4.320 0.000 0.000 0.204 62 K C 1.370 177.919 176.600 -0.085 0.000 1.048 62 K CA 0.952 57.288 56.287 0.082 0.000 0.940 62 K CB -0.016 32.559 32.500 0.126 0.000 0.729 62 K HN 0.062 nan 8.250 nan 0.000 0.451 63 F N 0.808 120.809 119.950 0.085 0.000 2.720 63 F HA 0.212 4.739 4.527 0.000 0.000 0.301 63 F C 0.502 176.298 175.800 -0.006 0.000 1.103 63 F CA -0.301 57.733 58.000 0.056 0.000 1.291 63 F CB 0.278 39.332 39.000 0.090 0.000 1.086 63 F HN -0.206 nan 8.300 nan 0.000 0.592 64 K N 0.698 121.186 120.400 0.147 0.000 2.472 64 K HA 0.273 4.593 4.320 0.000 0.000 0.280 64 K C 1.259 177.764 176.600 -0.157 0.000 1.028 64 K CA 1.196 57.438 56.287 -0.076 0.000 1.045 64 K CB 0.021 32.513 32.500 -0.013 0.000 0.902 64 K HN 0.422 nan 8.250 nan 0.000 0.478 65 G N 3.772 112.397 108.800 -0.291 0.000 2.317 65 G HA2 -0.316 3.644 3.960 0.000 0.000 0.227 65 G HA3 -0.316 3.644 3.960 0.000 0.000 0.227 65 G C 0.933 175.732 174.900 -0.168 0.000 1.042 65 G CA 0.475 45.448 45.100 -0.213 0.000 0.623 65 G HN 0.641 nan 8.290 nan 0.000 0.509 66 K N 1.562 121.888 120.400 -0.123 0.000 2.067 66 K HA 0.635 4.955 4.320 0.000 0.000 0.203 66 K C 1.320 177.872 176.600 -0.080 0.000 1.048 66 K CA 1.808 58.047 56.287 -0.081 0.000 0.954 66 K CB -0.378 32.084 32.500 -0.063 0.000 0.737 66 K HN 1.167 nan 8.250 nan 0.000 0.444 67 A N -0.173 122.608 122.820 -0.064 0.000 2.324 67 A HA 0.571 4.891 4.320 0.000 0.000 0.330 67 A C -0.848 176.528 177.584 -0.347 0.000 1.165 67 A CA -0.270 51.671 52.037 -0.159 0.000 0.813 67 A CB 1.176 20.142 19.000 -0.057 0.000 1.197 67 A HN 0.237 nan 8.150 nan 0.000 0.484 68 T N 1.892 116.217 114.554 -0.380 0.000 3.011 68 T HA 0.614 4.964 4.350 0.000 0.000 0.303 68 T C -1.210 173.349 174.700 -0.234 0.000 0.997 68 T CA -0.438 61.457 62.100 -0.342 0.000 1.007 68 T CB -0.192 68.526 68.868 -0.249 0.000 1.017 68 T HN 0.350 nan 8.240 nan 0.000 0.443 69 F N 3.135 123.199 119.950 0.190 0.000 2.371 69 F HA 0.735 5.262 4.527 0.000 0.000 0.329 69 F C 1.333 177.196 175.800 0.104 0.000 1.107 69 F CA -0.559 57.461 58.000 0.034 0.000 1.137 69 F CB 1.423 40.429 39.000 0.009 0.000 1.214 69 F HN 0.723 nan 8.300 nan 0.000 0.536 70 T N -1.142 113.614 114.554 0.337 0.000 2.821 70 T HA 0.902 5.252 4.350 0.000 0.000 0.306 70 T C -1.288 173.646 174.700 0.390 0.000 1.313 70 T CA -0.918 61.346 62.100 0.273 0.000 1.012 70 T CB 1.753 70.710 68.868 0.150 0.000 1.298 70 T HN 1.127 nan 8.240 nan 0.000 0.502 71 A N 0.919 123.948 122.820 0.350 0.000 2.540 71 A HA 0.654 4.974 4.320 0.000 0.000 0.297 71 A C -1.642 176.165 177.584 0.372 0.000 1.056 71 A CA -0.721 51.574 52.037 0.430 0.000 0.700 71 A CB 1.673 20.871 19.000 0.330 0.000 1.280 71 A HN 0.956 nan 8.150 nan 0.000 0.398 72 D N 2.280 122.924 120.400 0.407 0.000 2.454 72 D HA 0.291 4.931 4.640 0.000 0.000 0.225 72 D C 0.475 176.877 176.300 0.170 0.000 1.081 72 D CA -0.359 53.796 54.000 0.257 0.000 0.864 72 D CB 1.038 41.996 40.800 0.263 0.000 1.040 72 D HN 0.455 nan 8.370 nan 0.000 0.517 73 K N 1.066 121.579 120.400 0.188 0.000 2.103 73 K HA -0.134 4.186 4.320 0.000 0.000 0.207 73 K C 2.086 178.703 176.600 0.029 0.000 1.048 73 K CA 1.153 57.539 56.287 0.165 0.000 0.930 73 K CB 0.022 32.605 32.500 0.138 0.000 0.716 73 K HN 0.264 nan 8.250 nan 0.000 0.444 74 S N 0.776 116.489 115.700 0.022 0.000 2.380 74 S HA -0.215 4.255 4.470 0.000 0.000 0.229 74 S C 1.956 176.521 174.600 -0.059 0.000 1.050 74 S CA 2.027 60.222 58.200 -0.008 0.000 1.100 74 S CB -0.528 62.676 63.200 0.007 0.000 0.984 74 S HN 0.536 nan 8.310 nan 0.000 0.434 75 S N 0.412 116.061 115.700 -0.086 0.000 2.557 75 S HA 0.271 4.741 4.470 0.000 0.000 0.223 75 S C 0.152 174.550 174.600 -0.338 0.000 0.969 75 S CA -0.271 57.839 58.200 -0.150 0.000 0.927 75 S CB -0.693 62.456 63.200 -0.085 0.000 0.806 75 S HN 0.559 nan 8.310 nan 0.000 0.489 76 N N 0.994 119.370 118.700 -0.540 0.000 2.727 76 N HA -0.117 4.623 4.740 0.000 0.000 0.251 76 N C -1.236 173.479 175.510 -1.325 0.000 1.040 76 N CA 0.715 52.944 53.050 -1.369 0.000 0.712 76 N CB -1.387 36.559 38.487 -0.901 0.000 0.912 76 N HN 0.409 nan 8.380 nan 0.000 0.545 77 T N 0.267 114.339 114.554 -0.803 0.000 2.848 77 T HA 0.673 5.024 4.350 0.000 0.000 0.285 77 T C -0.111 174.504 174.700 -0.141 0.000 0.995 77 T CA -0.444 61.389 62.100 -0.445 0.000 0.970 77 T CB 1.946 70.586 68.868 -0.381 0.000 0.976 77 T HN 0.347 nan 8.240 nan 0.000 0.441 78 A N 2.994 125.819 122.820 0.007 0.000 2.325 78 A HA 0.896 5.216 4.320 0.000 0.000 0.333 78 A C -1.491 176.127 177.584 0.056 0.000 1.155 78 A CA -0.598 51.605 52.037 0.277 0.000 0.814 78 A CB 0.722 19.987 19.000 0.441 0.000 1.206 78 A HN 0.811 nan 8.150 nan 0.000 0.482 79 Y N -0.077 120.444 120.300 0.367 0.000 2.634 79 Y HA 0.752 5.302 4.550 0.000 0.000 0.340 79 Y C 0.014 175.839 175.900 -0.125 0.000 1.058 79 Y CA -0.893 57.304 58.100 0.161 0.000 1.081 79 Y CB 2.207 40.717 38.460 0.082 0.000 1.295 79 Y HN 0.579 nan 8.280 nan 0.000 0.487 80 M N 2.199 121.667 119.600 -0.219 0.000 2.255 80 M HA 0.256 4.736 4.480 0.000 0.000 0.275 80 M C -1.828 174.301 176.300 -0.286 0.000 1.050 80 M CA -0.264 54.733 55.300 -0.504 0.000 0.978 80 M CB 2.315 34.086 32.600 -1.383 0.000 1.761 80 M HN 0.914 nan 8.290 nan 0.000 0.479 81 Q N 3.605 123.280 119.800 -0.209 0.000 2.241 81 Q HA 0.918 5.258 4.340 0.000 0.000 0.262 81 Q C -1.849 174.039 176.000 -0.188 0.000 1.014 81 Q CA -0.693 55.009 55.803 -0.167 0.000 0.885 81 Q CB 2.220 30.885 28.738 -0.122 0.000 1.311 81 Q HN 0.790 nan 8.270 nan 0.000 0.461 82 L N 1.221 122.442 121.223 -0.003 0.000 2.592 82 L HA 0.500 4.840 4.340 0.000 0.000 0.258 82 L C -0.974 175.912 176.870 0.027 0.000 0.926 82 L CA -0.729 54.122 54.840 0.019 0.000 0.885 82 L CB 2.368 44.444 42.059 0.028 0.000 1.380 82 L HN 0.868 nan 8.230 nan 0.000 0.415 83 T N -3.009 111.568 114.554 0.039 0.000 2.841 83 T HA 0.259 4.610 4.350 0.000 0.000 0.296 83 T C 0.690 175.425 174.700 0.059 0.000 1.166 83 T CA 0.073 62.196 62.100 0.040 0.000 1.007 83 T CB 1.820 70.702 68.868 0.023 0.000 1.253 83 T HN 0.457 nan 8.240 nan 0.000 0.511 84 S N 0.169 115.903 115.700 0.057 0.000 2.399 84 S HA -0.247 4.223 4.470 0.000 0.000 0.235 84 S C 1.622 176.269 174.600 0.078 0.000 1.063 84 S CA 2.507 60.749 58.200 0.069 0.000 1.070 84 S CB -0.894 62.341 63.200 0.059 0.000 0.904 84 S HN 0.788 nan 8.310 nan 0.000 0.456 85 E N 1.224 121.465 120.200 0.069 0.000 2.267 85 E HA -0.073 4.277 4.350 0.000 0.000 0.197 85 E C 1.432 178.100 176.600 0.113 0.000 0.998 85 E CA 1.111 57.557 56.400 0.077 0.000 0.830 85 E CB -0.344 29.383 29.700 0.045 0.000 0.751 85 E HN 0.625 nan 8.360 nan 0.000 0.491 86 D N -0.326 120.153 120.400 0.132 0.000 2.340 86 D HA 0.030 4.670 4.640 0.000 0.000 0.220 86 D C -0.169 176.284 176.300 0.255 0.000 1.039 86 D CA 0.212 54.348 54.000 0.226 0.000 0.866 86 D CB 0.111 41.026 40.800 0.192 0.000 0.913 86 D HN -0.083 nan 8.370 nan 0.000 0.523 87 S N 0.801 116.595 115.700 0.157 0.000 2.443 87 S HA 0.481 4.951 4.470 0.000 0.000 0.284 87 S C 0.272 174.906 174.600 0.056 0.000 1.206 87 S CA -0.321 57.952 58.200 0.122 0.000 1.074 87 S CB 0.835 64.094 63.200 0.098 0.000 0.963 87 S HN 0.347 nan 8.310 nan 0.000 0.501 88 A N 3.300 126.112 122.820 -0.014 0.000 2.483 88 A HA 0.637 4.957 4.320 0.000 0.000 0.294 88 A C -1.443 175.937 177.584 -0.340 0.000 1.077 88 A CA -0.700 51.208 52.037 -0.215 0.000 0.633 88 A CB 0.680 19.453 19.000 -0.377 0.000 1.318 88 A HN 0.480 nan 8.150 nan 0.000 0.455 89 V N 1.148 120.820 119.914 -0.403 0.000 2.370 89 V HA 0.479 4.599 4.120 0.000 0.000 0.279 89 V C -1.225 174.472 176.094 -0.661 0.000 1.029 89 V CA -0.105 61.949 62.300 -0.412 0.000 0.870 89 V CB 0.530 32.148 31.823 -0.342 0.000 0.984 89 V HN 0.644 nan 8.190 nan 0.000 0.451 90 Y N 4.471 124.625 120.300 -0.244 0.000 2.342 90 Y HA 0.662 5.212 4.550 0.000 0.000 0.334 90 Y C -0.314 175.488 175.900 -0.162 0.000 1.067 90 Y CA -0.563 57.471 58.100 -0.111 0.000 1.128 90 Y CB 1.336 39.855 38.460 0.099 0.000 1.200 90 Y HN 0.539 nan 8.280 nan 0.000 0.464 91 Y N 0.999 121.526 120.300 0.378 0.000 2.524 91 Y HA 0.609 5.159 4.550 0.000 0.000 0.344 91 Y C -0.225 175.693 175.900 0.030 0.000 1.012 91 Y CA -1.655 56.597 58.100 0.254 0.000 1.068 91 Y CB 1.514 40.197 38.460 0.372 0.000 1.249 91 Y HN 0.694 nan 8.280 nan 0.000 0.468 92 c N 0.565 119.105 118.600 -0.100 0.000 2.408 92 c HA 1.006 5.576 4.570 0.000 0.000 0.321 92 c C -0.180 173.596 174.090 -0.522 0.000 1.245 92 c CA -0.731 55.123 56.329 -0.791 0.000 1.523 92 c CB -0.082 41.627 42.510 -1.335 0.000 2.178 92 c HN 1.021 nan 8.230 nan 0.000 0.488 93 A N 3.747 126.157 122.820 -0.683 0.000 2.380 93 A HA 0.827 5.147 4.320 0.000 0.000 0.315 93 A C -0.274 176.999 177.584 -0.519 0.000 1.101 93 A CA -0.735 50.897 52.037 -0.675 0.000 0.771 93 A CB 0.991 19.248 19.000 -1.238 0.000 1.287 93 A HN 0.966 nan 8.150 nan 0.000 0.436 94 R N 1.645 121.897 120.500 -0.414 0.000 2.248 94 R HA 0.318 4.658 4.340 0.000 0.000 0.337 94 R C 1.004 177.069 176.300 -0.392 0.000 1.106 94 R CA 0.534 56.388 56.100 -0.411 0.000 0.959 94 R CB 0.187 30.133 30.300 -0.590 0.000 1.075 94 R HN 0.948 nan 8.270 nan 0.000 0.480 95 G N 2.571 111.190 108.800 -0.301 0.000 2.611 95 G HA2 -0.125 3.835 3.960 0.000 0.000 0.147 95 G HA3 -0.125 3.835 3.960 0.000 0.000 0.147 95 G C -0.177 174.622 174.900 -0.168 0.000 1.798 95 G CA 0.385 45.312 45.100 -0.288 0.000 0.973 95 G HN 0.816 nan 8.290 nan 0.000 0.416 96 H N -2.498 116.606 119.070 0.057 0.000 2.941 96 H HA 0.721 5.277 4.556 0.000 0.000 0.344 96 H C -0.466 174.932 175.328 0.116 0.000 1.235 96 H CA -0.509 55.619 56.048 0.133 0.000 1.149 96 H CB 1.107 30.830 29.762 -0.065 0.000 1.885 96 H HN 0.571 nan 8.280 nan 0.000 0.558 97 S N -0.632 115.136 115.700 0.112 0.000 2.638 97 S HA 0.245 4.715 4.470 0.000 0.000 0.298 97 S C -0.545 174.079 174.600 0.040 0.000 1.111 97 S CA -0.852 57.247 58.200 -0.169 0.000 1.027 97 S CB 0.669 63.481 63.200 -0.647 0.000 1.064 97 S HN 0.594 nan 8.310 nan 0.000 0.525 98 Y N 0.672 121.115 120.300 0.239 0.000 2.473 98 Y HA 0.170 4.720 4.550 0.000 0.000 0.329 98 Y C 0.884 176.860 175.900 0.126 0.000 1.207 98 Y CA -0.205 57.999 58.100 0.174 0.000 1.266 98 Y CB -0.664 37.917 38.460 0.201 0.000 1.091 98 Y HN 0.895 nan 8.280 nan 0.000 0.501 99 Y N -1.013 119.317 120.300 0.050 0.000 2.430 99 Y HA 0.418 4.968 4.550 -0.000 0.000 0.254 99 Y C 1.625 177.523 175.900 -0.002 0.000 1.088 99 Y CA -0.417 57.688 58.100 0.007 0.000 1.267 99 Y CB -0.109 38.325 38.460 -0.044 0.000 1.204 99 Y HN 0.006 nan 8.280 nan 0.000 0.515 100 G N 1.106 109.869 108.800 -0.062 0.000 2.945 100 G HA2 -0.071 3.890 3.960 0.000 0.000 0.248 100 G HA3 -0.071 3.890 3.960 0.000 0.000 0.248 100 G C -0.806 174.040 174.900 -0.090 0.000 1.250 100 G CA -0.012 45.082 45.100 -0.010 0.000 0.886 100 G HN 0.271 nan 8.290 nan 0.000 0.609 101 D N -0.555 119.868 120.400 0.038 0.000 2.177 101 D HA 0.337 4.977 4.640 0.000 0.000 0.247 101 D C -0.485 175.973 176.300 0.263 0.000 1.063 101 D CA 0.279 54.252 54.000 -0.045 0.000 0.867 101 D CB 0.868 41.586 40.800 -0.136 0.000 1.168 101 D HN 0.341 nan 8.370 nan 0.000 0.445 102 Y N 1.031 121.226 120.300 -0.175 0.000 2.331 102 Y HA 0.282 4.832 4.550 0.000 0.000 0.338 102 Y C -0.202 175.644 175.900 -0.089 0.000 0.992 102 Y CA -1.269 56.795 58.100 -0.060 0.000 1.121 102 Y CB 1.258 39.613 38.460 -0.176 0.000 1.184 102 Y HN 0.229 nan 8.280 nan 0.000 0.469 103 W N 1.575 122.866 121.300 -0.015 0.000 2.516 103 W HA 0.575 5.235 4.660 0.000 0.000 0.343 103 W C 0.463 176.956 176.519 -0.044 0.000 1.094 103 W CA -0.679 56.624 57.345 -0.069 0.000 1.250 103 W CB 0.821 30.196 29.460 -0.141 0.000 1.308 103 W HN 0.524 nan 8.180 nan 0.000 0.588 104 G N 1.079 110.011 108.800 0.220 0.000 2.580 104 G HA2 0.212 4.172 3.960 0.000 0.000 0.278 104 G HA3 0.212 4.172 3.960 0.000 0.000 0.278 104 G C 0.689 175.743 174.900 0.258 0.000 1.212 104 G CA -0.429 44.773 45.100 0.170 0.000 0.939 104 G HN 0.518 nan 8.290 nan 0.000 0.513 105 Q N -0.403 119.515 119.800 0.196 0.000 2.297 105 Q HA 0.214 4.554 4.340 0.000 0.000 0.204 105 Q C 0.847 177.035 176.000 0.313 0.000 0.962 105 Q CA 1.119 57.041 55.803 0.199 0.000 0.879 105 Q CB -0.281 28.522 28.738 0.107 0.000 0.947 105 Q HN 1.841 nan 8.270 nan 0.000 0.462 106 G N 0.006 108.994 108.800 0.313 0.000 2.742 106 G HA2 -0.064 3.896 3.960 0.000 0.000 0.686 106 G HA3 -0.064 3.896 3.960 0.000 0.000 0.686 106 G C -1.050 173.866 174.900 0.027 0.000 1.220 106 G CA -0.330 44.834 45.100 0.105 0.000 0.783 106 G HN 0.133 nan 8.290 nan 0.000 0.646 107 T N 1.513 116.067 114.554 -0.000 0.000 2.815 107 T HA 0.616 4.966 4.350 0.000 0.000 0.289 107 T C 0.486 175.220 174.700 0.057 0.000 1.000 107 T CA 0.240 62.379 62.100 0.064 0.000 0.958 107 T CB 1.475 70.428 68.868 0.142 0.000 0.944 107 T HN 1.184 nan 8.240 nan 0.000 0.442 108 S N 2.910 118.617 115.700 0.012 0.000 2.549 108 S HA 0.513 4.983 4.470 0.000 0.000 0.279 108 S C -0.300 174.336 174.600 0.060 0.000 1.321 108 S CA -0.361 57.839 58.200 0.000 0.000 1.054 108 S CB 0.202 63.374 63.200 -0.046 0.000 0.899 108 S HN 0.504 nan 8.310 nan 0.000 0.497 109 V N 4.834 124.808 119.914 0.101 0.000 2.623 109 V HA 0.447 4.567 4.120 0.000 0.000 0.304 109 V C -0.413 175.744 176.094 0.105 0.000 1.054 109 V CA -0.647 61.737 62.300 0.140 0.000 0.882 109 V CB 2.321 34.317 31.823 0.289 0.000 1.002 109 V HN 0.979 nan 8.190 nan 0.000 0.424 110 T N 4.148 118.739 114.554 0.061 0.000 2.807 110 T HA 0.537 4.887 4.350 0.000 0.000 0.279 110 T C -0.488 174.269 174.700 0.096 0.000 0.993 110 T CA -0.417 61.720 62.100 0.061 0.000 0.970 110 T CB 1.832 70.684 68.868 -0.027 0.000 0.950 110 T HN 0.299 nan 8.240 nan 0.000 0.441 111 V N 3.369 123.352 119.914 0.116 0.000 2.364 111 V HA 0.734 4.854 4.120 0.000 0.000 0.272 111 V C 0.088 176.265 176.094 0.138 0.000 1.036 111 V CA 0.012 62.379 62.300 0.111 0.000 0.880 111 V CB 1.127 33.008 31.823 0.096 0.000 0.991 111 V HN 0.962 nan 8.190 nan 0.000 0.460 112 S N 2.703 118.492 115.700 0.148 0.000 2.565 112 S HA 0.268 4.738 4.470 0.000 0.000 0.274 112 S C 0.788 175.464 174.600 0.128 0.000 1.144 112 S CA 0.093 58.393 58.200 0.167 0.000 0.849 112 S CB 1.911 65.299 63.200 0.313 0.000 1.103 112 S HN 0.886 nan 8.310 nan 0.000 0.455 113 S N 1.967 117.715 115.700 0.079 0.000 2.489 113 S HA 0.354 4.825 4.470 0.000 0.000 0.228 113 S C 0.977 175.597 174.600 0.033 0.000 0.995 113 S CA 0.414 58.641 58.200 0.045 0.000 0.934 113 S CB -0.420 62.790 63.200 0.016 0.000 0.771 113 S HN 1.183 nan 8.310 nan 0.000 0.522 114 A N 1.623 124.457 122.820 0.024 0.000 2.366 114 A HA 0.616 4.936 4.320 0.000 0.000 0.249 114 A C 0.448 178.082 177.584 0.083 0.000 1.084 114 A CA -0.414 51.591 52.037 -0.053 0.000 0.794 114 A CB 0.224 18.998 19.000 -0.377 0.000 1.034 114 A HN 0.359 nan 8.150 nan 0.000 0.491 115 S N -0.104 115.621 115.700 0.040 0.000 2.616 115 S HA 0.504 4.974 4.470 0.000 0.000 0.277 115 S C 0.755 175.504 174.600 0.248 0.000 1.234 115 S CA 0.005 58.277 58.200 0.121 0.000 1.028 115 S CB 1.089 64.328 63.200 0.064 0.000 0.988 115 S HN 1.064 nan 8.310 nan 0.000 0.522 116 T N -0.109 114.614 114.554 0.281 0.000 2.813 116 T HA 0.422 4.773 4.350 0.000 0.000 0.297 116 T C -0.453 174.420 174.700 0.288 0.000 1.036 116 T CA -0.492 61.832 62.100 0.373 0.000 1.044 116 T CB 0.324 69.354 68.868 0.270 0.000 0.993 116 T HN 0.641 nan 8.240 nan 0.000 0.535 117 K N 1.142 121.736 120.400 0.323 0.000 2.651 117 K HA 0.466 4.786 4.320 0.000 0.000 0.259 117 K C 0.184 176.856 176.600 0.119 0.000 1.017 117 K CA -0.655 55.746 56.287 0.189 0.000 0.897 117 K CB 0.973 33.557 32.500 0.140 0.000 1.262 117 K HN 1.001 nan 8.250 nan 0.000 0.460 118 G N 4.213 113.065 108.800 0.087 0.000 2.630 118 G HA2 0.204 4.164 3.960 0.000 0.000 0.236 118 G HA3 0.204 4.164 3.960 0.000 0.000 0.236 118 G C -2.276 172.596 174.900 -0.046 0.000 1.248 118 G CA -0.704 44.396 45.100 -0.000 0.000 0.844 118 G HN 0.487 nan 8.290 nan 0.000 0.588 119 P HA 0.338 nan 4.420 nan 0.000 0.280 119 P C -0.797 176.429 177.300 -0.123 0.000 1.272 119 P CA -0.590 62.473 63.100 -0.063 0.000 0.819 119 P CB 1.711 33.329 31.700 -0.136 0.000 1.122 120 S N -0.043 115.539 115.700 -0.197 0.000 2.566 120 S HA 0.335 4.805 4.470 0.000 0.000 0.324 120 S C -0.192 173.937 174.600 -0.785 0.000 1.081 120 S CA -0.680 57.277 58.200 -0.405 0.000 1.105 120 S CB 0.755 63.767 63.200 -0.314 0.000 0.981 120 S HN 0.430 nan 8.310 nan 0.000 0.464 121 V N 4.482 124.020 119.914 -0.627 0.000 2.407 121 V HA 0.733 4.854 4.120 0.000 0.000 0.278 121 V C -1.371 174.383 176.094 -0.565 0.000 1.037 121 V CA -0.337 61.634 62.300 -0.548 0.000 0.900 121 V CB 0.013 31.675 31.823 -0.268 0.000 0.983 121 V HN 0.589 nan 8.190 nan 0.000 0.459 122 F N 6.977 126.943 119.950 0.027 0.000 2.523 122 F HA 0.779 5.306 4.527 0.000 0.000 0.329 122 F C -2.152 173.678 175.800 0.050 0.000 1.061 122 F CA -2.824 55.197 58.000 0.034 0.000 0.967 122 F CB 1.746 40.767 39.000 0.035 0.000 1.218 122 F HN 0.391 nan 8.300 nan 0.000 0.480 123 P HA 0.353 nan 4.420 nan 0.000 0.292 123 P C -1.029 176.379 177.300 0.180 0.000 1.283 123 P CA -0.309 62.905 63.100 0.190 0.000 0.835 123 P CB 1.756 33.553 31.700 0.161 0.000 1.017 124 L N 2.323 123.656 121.223 0.182 0.000 2.504 124 L HA 0.436 4.776 4.340 0.000 0.000 0.249 124 L C 0.881 177.824 176.870 0.122 0.000 1.120 124 L CA -0.782 54.142 54.840 0.140 0.000 0.997 124 L CB 0.485 42.629 42.059 0.142 0.000 1.349 124 L HN 0.371 nan 8.230 nan 0.000 0.439 125 A N 3.299 126.183 122.820 0.108 0.000 2.462 125 A HA 0.399 4.719 4.320 0.000 0.000 0.243 125 A C -2.019 175.603 177.584 0.063 0.000 1.076 125 A CA -0.938 51.156 52.037 0.094 0.000 0.773 125 A CB -0.293 18.762 19.000 0.091 0.000 1.010 125 A HN 0.359 nan 8.150 nan 0.000 0.493 126 P HA 0.061 nan 4.420 nan 0.000 0.267 126 P C 0.173 177.493 177.300 0.033 0.000 1.328 126 P CA 0.260 63.378 63.100 0.030 0.000 0.990 126 P CB 0.132 31.846 31.700 0.023 0.000 1.168 127 S N 2.103 117.820 115.700 0.028 0.000 2.414 127 S HA 0.167 4.637 4.470 0.000 0.000 0.267 127 S C 1.260 175.871 174.600 0.018 0.000 1.165 127 S CA -0.479 57.736 58.200 0.025 0.000 1.028 127 S CB -0.711 62.503 63.200 0.023 0.000 1.154 127 S HN 0.262 nan 8.310 nan 0.000 0.472 128 S N 1.473 117.182 115.700 0.015 0.000 2.845 128 S HA 0.011 4.482 4.470 0.000 0.000 0.246 128 S C 0.189 174.795 174.600 0.010 0.000 0.987 128 S CA 0.335 58.542 58.200 0.012 0.000 1.012 128 S CB -0.766 62.440 63.200 0.010 0.000 0.793 128 S HN 0.359 nan 8.310 nan 0.000 0.544 129 K N 1.415 121.821 120.400 0.010 0.000 3.000 129 K HA 0.224 4.544 4.320 0.000 0.000 0.265 129 K C 0.831 177.435 176.600 0.006 0.000 1.260 129 K CA 0.010 56.301 56.287 0.008 0.000 1.209 129 K CB -0.108 32.396 32.500 0.007 0.000 1.484 129 K HN 0.197 nan 8.250 nan 0.000 0.283 130 S N -0.244 115.460 115.700 0.007 0.000 2.628 130 S HA -0.031 4.439 4.470 0.000 0.000 0.246 130 S C 0.281 174.884 174.600 0.005 0.000 1.062 130 S CA -0.250 57.953 58.200 0.006 0.000 1.028 130 S CB 0.330 63.534 63.200 0.008 0.000 0.985 130 S HN 0.533 nan 8.310 nan 0.000 0.551 131 T N 1.559 116.116 114.554 0.005 0.000 2.758 131 T HA 0.226 4.576 4.350 0.000 0.000 0.281 131 T C 0.435 175.137 174.700 0.004 0.000 0.963 131 T CA 0.512 62.615 62.100 0.005 0.000 1.201 131 T CB -0.045 68.826 68.868 0.005 0.000 0.906 131 T HN 0.237 nan 8.240 nan 0.000 0.528 132 S N 2.218 117.920 115.700 0.003 0.000 3.486 132 S HA -0.147 4.324 4.470 0.000 0.000 0.371 132 S C 1.158 175.759 174.600 0.003 0.000 1.001 132 S CA 0.682 58.884 58.200 0.003 0.000 1.164 132 S CB -1.648 61.554 63.200 0.003 0.000 0.911 132 S HN 1.274 nan 8.310 nan 0.000 0.472 133 G N -0.180 108.622 108.800 0.003 0.000 3.110 133 G HA2 0.726 4.686 3.960 0.000 0.000 0.207 133 G HA3 0.726 4.686 3.960 0.000 0.000 0.207 133 G C 0.739 175.639 174.900 0.001 0.000 1.841 133 G CA 0.435 45.536 45.100 0.002 0.000 0.751 133 G HN 1.261 nan 8.290 nan 0.000 0.771 134 G N -1.480 107.321 108.800 0.000 0.000 4.373 134 G HA2 0.194 4.154 3.960 0.000 0.000 0.195 134 G HA3 0.194 4.154 3.960 0.000 0.000 0.195 134 G C 0.586 175.484 174.900 -0.003 0.000 1.377 134 G CA 1.118 46.218 45.100 -0.001 0.000 0.858 134 G HN 1.397 nan 8.290 nan 0.000 0.307 135 T N -0.421 114.129 114.554 -0.007 0.000 2.923 135 T HA 0.823 5.173 4.350 0.000 0.000 0.281 135 T C 0.053 174.742 174.700 -0.018 0.000 0.995 135 T CA 0.340 62.431 62.100 -0.014 0.000 0.985 135 T CB 2.118 70.972 68.868 -0.023 0.000 1.114 135 T HN 1.545 nan 8.240 nan 0.000 0.548 136 A N 0.134 122.936 122.820 -0.031 0.000 2.355 136 A HA 0.849 5.169 4.320 0.000 0.000 0.324 136 A C -0.229 177.309 177.584 -0.076 0.000 1.117 136 A CA -0.925 51.090 52.037 -0.036 0.000 0.785 136 A CB 0.941 19.928 19.000 -0.020 0.000 1.254 136 A HN 1.431 nan 8.150 nan 0.000 0.453 137 A N 1.641 124.424 122.820 -0.062 0.000 2.319 137 A HA 0.707 5.027 4.320 0.000 0.000 0.310 137 A C -0.732 176.804 177.584 -0.081 0.000 1.152 137 A CA -0.435 51.552 52.037 -0.083 0.000 0.783 137 A CB 0.340 19.323 19.000 -0.028 0.000 1.184 137 A HN 1.886 nan 8.150 nan 0.000 0.474 138 L N 0.339 121.466 121.223 -0.160 0.000 2.393 138 L HA 1.092 5.432 4.340 0.000 0.000 0.260 138 L C -0.054 176.738 176.870 -0.130 0.000 1.002 138 L CA -0.264 54.510 54.840 -0.109 0.000 0.818 138 L CB 1.883 43.861 42.059 -0.134 0.000 1.369 138 L HN 1.102 nan 8.230 nan 0.000 0.412 139 G N -0.463 108.410 108.800 0.122 0.000 2.550 139 G HA2 0.566 4.526 3.960 0.000 0.000 0.293 139 G HA3 0.566 4.526 3.960 0.000 0.000 0.293 139 G C -1.879 173.316 174.900 0.492 0.000 1.402 139 G CA -0.570 44.768 45.100 0.397 0.000 0.784 139 G HN 0.833 nan 8.290 nan 0.000 0.482 140 c N -0.470 118.422 118.600 0.487 0.000 2.493 140 c HA 0.749 5.320 4.570 0.000 0.000 0.326 140 c C -0.171 174.016 174.090 0.161 0.000 1.200 140 c CA -0.522 55.933 56.329 0.210 0.000 1.739 140 c CB 0.881 43.378 42.510 -0.022 0.000 2.300 140 c HN 0.749 nan 8.230 nan 0.000 0.500 141 L N 3.713 125.017 121.223 0.136 0.000 2.280 141 L HA 0.584 4.924 4.340 0.000 0.000 0.287 141 L C -0.502 176.390 176.870 0.036 0.000 1.023 141 L CA 0.215 55.137 54.840 0.136 0.000 0.819 141 L CB 0.980 43.177 42.059 0.229 0.000 1.212 141 L HN 0.542 nan 8.230 nan 0.000 0.420 142 V N 5.034 124.976 119.914 0.046 0.000 2.322 142 V HA 0.365 4.485 4.120 0.000 0.000 0.258 142 V C 0.264 176.429 176.094 0.117 0.000 1.074 142 V CA -0.591 61.711 62.300 0.002 0.000 0.909 142 V CB 0.332 32.161 31.823 0.010 0.000 1.090 142 V HN 0.649 nan 8.190 nan 0.000 0.486 143 K N 3.015 123.429 120.400 0.023 0.000 2.130 143 K HA 0.367 4.687 4.320 0.000 0.000 0.268 143 K C -0.139 176.539 176.600 0.129 0.000 0.983 143 K CA -0.277 56.087 56.287 0.128 0.000 0.893 143 K CB 0.603 33.266 32.500 0.271 0.000 1.066 143 K HN 0.658 nan 8.250 nan 0.000 0.450 144 D N 3.046 123.511 120.400 0.108 0.000 3.666 144 D HA -0.269 4.371 4.640 0.000 0.000 0.220 144 D C -0.866 175.491 176.300 0.094 0.000 1.105 144 D CA 1.308 55.335 54.000 0.046 0.000 1.111 144 D CB -0.850 39.979 40.800 0.047 0.000 0.790 144 D HN 0.501 nan 8.370 nan 0.000 0.389 145 Y N -0.217 120.106 120.300 0.038 0.000 2.677 145 Y HA 0.816 5.366 4.550 0.000 0.000 0.334 145 Y C -1.397 174.640 175.900 0.228 0.000 1.154 145 Y CA -1.753 56.330 58.100 -0.028 0.000 1.070 145 Y CB 1.581 39.869 38.460 -0.287 0.000 1.294 145 Y HN 0.111 nan 8.280 nan 0.000 0.475 146 F N 2.087 122.178 119.950 0.236 0.000 2.704 146 F HA 0.583 5.110 4.527 0.000 0.000 0.312 146 F C -3.060 173.051 175.800 0.519 0.000 1.108 146 F CA -1.642 56.586 58.000 0.381 0.000 1.005 146 F CB 2.019 41.092 39.000 0.122 0.000 1.277 146 F HN 0.485 nan 8.300 nan 0.000 0.445 147 P HA 0.117 nan 4.420 nan 0.000 0.297 147 P C -0.059 177.284 177.300 0.072 0.000 1.303 147 P CA 0.128 62.885 63.100 -0.572 0.000 0.753 147 P CB 0.744 32.081 31.700 -0.605 0.000 1.281 148 E N -0.894 119.175 120.200 -0.219 0.000 2.501 148 E HA -0.059 4.291 4.350 0.000 0.000 0.203 148 E C -1.463 175.056 176.600 -0.135 0.000 1.072 148 E CA 0.411 56.539 56.400 -0.454 0.000 0.885 148 E CB -1.657 27.697 29.700 -0.577 0.000 0.813 148 E HN 0.363 nan 8.360 nan 0.000 0.556 149 P HA 0.193 nan 4.420 nan 0.000 0.262 149 P C -1.122 176.135 177.300 -0.072 0.000 1.579 149 P CA -0.243 62.812 63.100 -0.075 0.000 1.111 149 P CB 1.648 33.278 31.700 -0.118 0.000 1.386 150 V N 3.104 122.999 119.914 -0.031 0.000 2.588 150 V HA 0.649 4.769 4.120 0.000 0.000 0.304 150 V C -0.406 175.631 176.094 -0.095 0.000 1.042 150 V CA -0.306 61.925 62.300 -0.115 0.000 0.877 150 V CB 2.294 33.860 31.823 -0.428 0.000 0.996 150 V HN 0.517 nan 8.190 nan 0.000 0.425 151 T N 5.056 119.551 114.554 -0.098 0.000 2.856 151 T HA 0.793 5.143 4.350 0.000 0.000 0.283 151 T C -1.098 173.547 174.700 -0.093 0.000 1.008 151 T CA -0.460 61.597 62.100 -0.072 0.000 0.997 151 T CB 1.587 70.421 68.868 -0.056 0.000 0.992 151 T HN 0.524 nan 8.240 nan 0.000 0.454 152 V N 3.238 123.105 119.914 -0.078 0.000 2.680 152 V HA 0.783 4.904 4.120 0.000 0.000 0.309 152 V C -0.127 175.894 176.094 -0.121 0.000 1.052 152 V CA -0.808 61.411 62.300 -0.135 0.000 0.908 152 V CB 2.123 33.869 31.823 -0.128 0.000 1.001 152 V HN 1.078 nan 8.190 nan 0.000 0.431 153 S N 1.660 117.235 115.700 -0.209 0.000 2.549 153 S HA 0.654 5.124 4.470 0.000 0.000 0.280 153 S C -1.684 172.784 174.600 -0.220 0.000 1.109 153 S CA -0.621 57.512 58.200 -0.112 0.000 0.905 153 S CB 1.559 64.727 63.200 -0.053 0.000 1.081 153 S HN 0.631 nan 8.310 nan 0.000 0.477 154 W N 1.920 123.225 121.300 0.008 0.000 2.520 154 W HA 0.462 5.122 4.660 0.000 0.000 0.323 154 W C 0.466 177.012 176.519 0.044 0.000 1.062 154 W CA -0.327 57.035 57.345 0.027 0.000 1.215 154 W CB 0.476 29.944 29.460 0.013 0.000 1.340 154 W HN 0.678 nan 8.180 nan 0.000 0.516 155 N N 1.947 120.835 118.700 0.313 0.000 2.707 155 N HA -0.242 4.498 4.740 0.000 0.000 0.253 155 N C 0.055 175.634 175.510 0.115 0.000 0.998 155 N CA 1.708 54.881 53.050 0.205 0.000 0.751 155 N CB -1.488 37.142 38.487 0.240 0.000 0.920 155 N HN 0.545 nan 8.380 nan 0.000 0.539 156 S N -2.498 113.243 115.700 0.068 0.000 3.549 156 S HA -0.158 4.312 4.470 0.000 0.000 0.366 156 S C 1.419 176.044 174.600 0.042 0.000 1.012 156 S CA 1.836 60.055 58.200 0.033 0.000 1.141 156 S CB -1.606 61.607 63.200 0.021 0.000 0.910 156 S HN 1.398 nan 8.310 nan 0.000 0.471 157 G N -0.633 108.205 108.800 0.064 0.000 2.225 157 G HA2 -0.193 3.767 3.960 0.000 0.000 0.254 157 G HA3 -0.193 3.767 3.960 0.000 0.000 0.254 157 G C 0.918 175.855 174.900 0.061 0.000 0.988 157 G CA 1.037 46.170 45.100 0.056 0.000 0.625 157 G HN 1.623 nan 8.290 nan 0.000 0.527 158 A N 0.226 123.089 122.820 0.071 0.000 1.881 158 A HA 0.487 4.807 4.320 0.000 0.000 0.208 158 A C 1.393 179.023 177.584 0.077 0.000 1.264 158 A CA 1.622 53.698 52.037 0.065 0.000 0.629 158 A CB -0.498 18.541 19.000 0.066 0.000 0.906 158 A HN 0.916 nan 8.150 nan 0.000 0.476 159 L N 1.621 122.911 121.223 0.112 0.000 2.437 159 L HA 0.202 4.542 4.340 0.000 0.000 0.243 159 L C -0.247 176.681 176.870 0.098 0.000 1.346 159 L CA 0.786 55.691 54.840 0.108 0.000 1.233 159 L CB -0.587 41.571 42.059 0.166 0.000 1.436 159 L HN 0.253 nan 8.230 nan 0.000 0.416 160 T N -0.301 114.297 114.554 0.073 0.000 3.336 160 T HA 0.408 4.758 4.350 0.000 0.000 0.384 160 T C 0.022 174.715 174.700 -0.012 0.000 1.704 160 T CA -0.257 61.879 62.100 0.060 0.000 1.334 160 T CB 0.032 68.962 68.868 0.104 0.000 1.131 160 T HN 0.244 nan 8.240 nan 0.000 0.684 161 S N 1.168 116.826 115.700 -0.070 0.000 2.750 161 S HA 0.598 5.068 4.470 0.000 0.000 0.276 161 S C 0.761 175.262 174.600 -0.165 0.000 1.165 161 S CA -0.531 57.613 58.200 -0.093 0.000 1.047 161 S CB 1.445 64.611 63.200 -0.056 0.000 1.056 161 S HN 0.870 nan 8.310 nan 0.000 0.481 162 G N 1.403 110.068 108.800 -0.224 0.000 2.141 162 G HA2 -0.174 3.786 3.960 0.000 0.000 0.195 162 G HA3 -0.174 3.786 3.960 0.000 0.000 0.195 162 G C -0.288 174.310 174.900 -0.503 0.000 1.012 162 G CA -0.304 44.601 45.100 -0.324 0.000 0.696 162 G HN 0.743 nan 8.290 nan 0.000 0.508 163 V N 1.991 121.629 119.914 -0.460 0.000 2.481 163 V HA 0.640 4.760 4.120 0.000 0.000 0.286 163 V C -0.090 175.738 176.094 -0.443 0.000 1.042 163 V CA -0.779 61.278 62.300 -0.404 0.000 0.928 163 V CB 1.587 33.327 31.823 -0.137 0.000 0.986 163 V HN 0.366 nan 8.190 nan 0.000 0.462 164 H N 2.141 121.171 119.070 -0.066 0.000 2.800 164 H HA 0.406 4.962 4.556 0.000 0.000 0.322 164 H C -0.494 174.798 175.328 -0.059 0.000 0.979 164 H CA -0.503 55.452 56.048 -0.157 0.000 1.277 164 H CB 1.779 31.384 29.762 -0.263 0.000 1.484 164 H HN 0.530 nan 8.280 nan 0.000 0.512 165 T N 5.425 120.010 114.554 0.051 0.000 2.874 165 T HA 0.290 4.640 4.350 0.000 0.000 0.321 165 T C 0.479 175.217 174.700 0.064 0.000 1.075 165 T CA -0.516 61.678 62.100 0.156 0.000 0.966 165 T CB -0.237 68.717 68.868 0.143 0.000 1.001 165 T HN 0.196 nan 8.240 nan 0.000 0.476 166 F N 4.485 124.503 119.950 0.113 0.000 2.450 166 F HA 0.313 4.840 4.527 0.000 0.000 0.339 166 F C -1.218 174.627 175.800 0.074 0.000 1.146 166 F CA -2.005 56.042 58.000 0.080 0.000 1.267 166 F CB 0.149 39.193 39.000 0.073 0.000 1.178 166 F HN 0.305 nan 8.300 nan 0.000 0.585 167 P HA 0.159 nan 4.420 nan 0.000 0.271 167 P C -0.863 176.537 177.300 0.167 0.000 1.218 167 P CA -0.390 62.799 63.100 0.148 0.000 0.780 167 P CB 0.737 32.497 31.700 0.099 0.000 0.901 168 A N 2.578 125.478 122.820 0.134 0.000 2.466 168 A HA 0.373 4.693 4.320 0.000 0.000 0.238 168 A C 0.384 178.058 177.584 0.149 0.000 1.074 168 A CA -0.168 51.958 52.037 0.149 0.000 0.774 168 A CB -0.195 18.866 19.000 0.101 0.000 1.015 168 A HN 0.486 nan 8.150 nan 0.000 0.498 169 V N 1.269 121.280 119.914 0.162 0.000 2.540 169 V HA 0.541 4.661 4.120 0.000 0.000 0.302 169 V C -0.150 176.031 176.094 0.144 0.000 1.035 169 V CA -1.084 61.296 62.300 0.133 0.000 0.873 169 V CB 1.507 33.377 31.823 0.078 0.000 0.992 169 V HN 0.830 nan 8.190 nan 0.000 0.428 170 L N 4.868 126.167 121.223 0.127 0.000 2.433 170 L HA 0.384 4.724 4.340 0.000 0.000 0.284 170 L C 0.496 177.342 176.870 -0.041 0.000 1.120 170 L CA 0.765 55.612 54.840 0.013 0.000 0.879 170 L CB 0.368 42.439 42.059 0.020 0.000 1.232 170 L HN 0.947 nan 8.230 nan 0.000 0.454 171 Q N 1.542 121.296 119.800 -0.077 0.000 2.407 171 Q HA 0.084 4.424 4.340 0.000 0.000 0.214 171 Q C 1.475 177.426 176.000 -0.081 0.000 1.043 171 Q CA 0.307 56.073 55.803 -0.062 0.000 0.983 171 Q CB 1.042 29.749 28.738 -0.053 0.000 1.211 171 Q HN 0.808 nan 8.270 nan 0.000 0.564 172 S N -0.165 115.500 115.700 -0.059 0.000 2.365 172 S HA -0.246 4.224 4.470 0.000 0.000 0.225 172 S C 1.954 176.505 174.600 -0.082 0.000 1.039 172 S CA 1.842 60.006 58.200 -0.060 0.000 1.033 172 S CB -0.748 62.427 63.200 -0.042 0.000 0.887 172 S HN 0.725 nan 8.310 nan 0.000 0.447 173 S N 1.338 116.986 115.700 -0.086 0.000 2.420 173 S HA 0.146 4.616 4.470 0.000 0.000 0.237 173 S C 1.908 176.412 174.600 -0.159 0.000 1.023 173 S CA 1.368 59.505 58.200 -0.104 0.000 0.991 173 S CB -1.301 61.846 63.200 -0.090 0.000 0.792 173 S HN 1.724 nan 8.310 nan 0.000 0.488 174 G N -0.025 108.659 108.800 -0.192 0.000 2.218 174 G HA2 -0.146 3.814 3.960 0.000 0.000 0.216 174 G HA3 -0.146 3.814 3.960 0.000 0.000 0.216 174 G C -0.053 174.618 174.900 -0.381 0.000 0.994 174 G CA 0.029 44.965 45.100 -0.273 0.000 0.637 174 G HN 0.383 nan 8.290 nan 0.000 0.505 175 L N 0.324 121.364 121.223 -0.305 0.000 2.454 175 L HA 0.660 5.000 4.340 0.000 0.000 0.256 175 L C 0.778 177.403 176.870 -0.408 0.000 1.136 175 L CA -0.934 53.729 54.840 -0.296 0.000 0.804 175 L CB -0.119 41.848 42.059 -0.153 0.000 1.181 175 L HN 0.139 nan 8.230 nan 0.000 0.469 176 Y N -0.579 119.506 120.300 -0.357 0.000 2.488 176 Y HA 0.575 5.125 4.550 0.000 0.000 0.325 176 Y C 0.600 176.174 175.900 -0.543 0.000 1.204 176 Y CA -0.354 57.430 58.100 -0.526 0.000 1.229 176 Y CB 1.810 39.740 38.460 -0.883 0.000 1.274 176 Y HN 0.542 nan 8.280 nan 0.000 0.493 177 S N 1.096 116.779 115.700 -0.029 0.000 2.570 177 S HA 0.848 5.318 4.470 0.000 0.000 0.270 177 S C -2.060 172.664 174.600 0.207 0.000 1.149 177 S CA -0.600 57.679 58.200 0.131 0.000 0.837 177 S CB 0.906 64.161 63.200 0.091 0.000 1.124 177 S HN 0.661 nan 8.310 nan 0.000 0.465 178 L N 0.034 121.402 121.223 0.241 0.000 2.775 178 L HA 0.915 5.255 4.340 0.000 0.000 0.263 178 L C -0.873 176.102 176.870 0.175 0.000 1.017 178 L CA -0.484 54.480 54.840 0.207 0.000 0.891 178 L CB 1.241 43.453 42.059 0.256 0.000 1.482 178 L HN 0.491 nan 8.230 nan 0.000 0.410 179 S N 0.034 115.837 115.700 0.173 0.000 2.566 179 S HA 0.881 5.351 4.470 0.000 0.000 0.298 179 S C -1.145 173.665 174.600 0.351 0.000 1.083 179 S CA -0.221 58.086 58.200 0.178 0.000 0.978 179 S CB 1.557 64.770 63.200 0.023 0.000 1.073 179 S HN 1.042 nan 8.310 nan 0.000 0.491 180 S N 2.124 118.038 115.700 0.357 0.000 2.672 180 S HA 0.696 5.166 4.470 0.000 0.000 0.291 180 S C -0.893 174.033 174.600 0.544 0.000 1.145 180 S CA -0.519 57.968 58.200 0.478 0.000 1.013 180 S CB 0.546 63.992 63.200 0.411 0.000 1.017 180 S HN 0.962 nan 8.310 nan 0.000 0.487 181 V N 2.378 122.539 119.914 0.410 0.000 3.074 181 V HA 1.000 5.121 4.120 0.000 0.000 0.314 181 V C -0.595 175.378 176.094 -0.201 0.000 1.117 181 V CA -0.768 61.621 62.300 0.148 0.000 1.014 181 V CB 1.592 33.534 31.823 0.199 0.000 1.057 181 V HN 0.724 nan 8.190 nan 0.000 0.438 182 V N 1.171 120.813 119.914 -0.453 0.000 2.808 182 V HA 0.696 4.816 4.120 0.000 0.000 0.308 182 V C -0.202 175.642 176.094 -0.417 0.000 1.099 182 V CA 0.146 62.086 62.300 -0.600 0.000 0.920 182 V CB 2.478 33.669 31.823 -1.053 0.000 1.014 182 V HN 1.200 nan 8.190 nan 0.000 0.425 183 T N 6.374 120.735 114.554 -0.322 0.000 2.771 183 T HA 0.684 5.034 4.350 0.000 0.000 0.291 183 T C -0.275 174.292 174.700 -0.221 0.000 0.954 183 T CA -0.170 61.807 62.100 -0.206 0.000 1.045 183 T CB 1.010 69.801 68.868 -0.128 0.000 0.917 183 T HN 1.307 nan 8.240 nan 0.000 0.484 184 V N 0.691 120.496 119.914 -0.182 0.000 3.188 184 V HA 0.660 4.780 4.120 0.000 0.000 0.305 184 V C -3.221 172.842 176.094 -0.051 0.000 1.232 184 V CA -3.390 58.831 62.300 -0.131 0.000 1.043 184 V CB 1.715 33.426 31.823 -0.188 0.000 1.068 184 V HN 0.403 nan 8.190 nan 0.000 0.439 185 P HA 0.116 nan 4.420 nan 0.000 0.258 185 P C 1.171 178.485 177.300 0.023 0.000 1.214 185 P CA 0.889 63.994 63.100 0.008 0.000 0.872 185 P CB 0.729 32.440 31.700 0.018 0.000 0.890 186 S N 3.664 119.371 115.700 0.011 0.000 2.399 186 S HA -0.263 4.207 4.470 0.000 0.000 0.235 186 S C 2.060 176.676 174.600 0.026 0.000 1.063 186 S CA 2.412 60.623 58.200 0.018 0.000 1.070 186 S CB -0.721 62.484 63.200 0.010 0.000 0.904 186 S HN 0.551 nan 8.310 nan 0.000 0.456 187 S N 1.001 116.714 115.700 0.021 0.000 2.365 187 S HA -0.100 4.370 4.470 0.000 0.000 0.221 187 S C 1.760 176.376 174.600 0.027 0.000 1.037 187 S CA 1.699 59.911 58.200 0.020 0.000 1.060 187 S CB -1.255 61.954 63.200 0.014 0.000 0.974 187 S HN 0.524 nan 8.310 nan 0.000 0.427 188 S N 1.830 117.552 115.700 0.037 0.000 2.894 188 S HA 0.219 4.689 4.470 0.000 0.000 0.231 188 S C 0.029 174.670 174.600 0.067 0.000 0.971 188 S CA -0.048 58.177 58.200 0.042 0.000 1.005 188 S CB -0.727 62.506 63.200 0.054 0.000 0.799 188 S HN 0.450 nan 8.310 nan 0.000 0.527 189 L N 1.598 122.862 121.223 0.067 0.000 2.407 189 L HA 0.622 4.962 4.340 0.000 0.000 0.261 189 L C 0.799 177.700 176.870 0.052 0.000 1.108 189 L CA 0.251 55.144 54.840 0.087 0.000 0.995 189 L CB -0.063 42.043 42.059 0.079 0.000 1.349 189 L HN 0.198 nan 8.230 nan 0.000 0.423 190 G N 0.586 109.406 108.800 0.032 0.000 3.658 190 G HA2 -0.184 3.777 3.960 0.000 0.000 0.220 190 G HA3 -0.184 3.777 3.960 0.000 0.000 0.220 190 G C 0.420 175.317 174.900 -0.005 0.000 0.917 190 G CA 0.345 45.455 45.100 0.017 0.000 0.865 190 G HN 0.542 nan 8.290 nan 0.000 0.652 191 T N -0.459 114.082 114.554 -0.022 0.000 3.518 191 T HA 0.311 4.661 4.350 0.000 0.000 0.211 191 T C 0.868 175.515 174.700 -0.089 0.000 0.940 191 T CA 1.398 63.474 62.100 -0.041 0.000 1.307 191 T CB -0.028 68.821 68.868 -0.032 0.000 1.392 191 T HN 0.309 nan 8.240 nan 0.000 0.382 192 Q N 2.425 122.147 119.800 -0.129 0.000 2.337 192 Q HA 0.350 4.690 4.340 0.000 0.000 0.270 192 Q C -0.981 174.738 176.000 -0.469 0.000 1.002 192 Q CA 0.603 56.253 55.803 -0.254 0.000 0.888 192 Q CB 0.520 29.114 28.738 -0.240 0.000 1.222 192 Q HN 0.547 nan 8.270 nan 0.000 0.400 193 T N 4.291 118.551 114.554 -0.490 0.000 2.924 193 T HA 0.671 5.021 4.350 0.000 0.000 0.291 193 T C -1.246 173.115 174.700 -0.566 0.000 1.045 193 T CA -0.433 61.372 62.100 -0.492 0.000 1.015 193 T CB 0.569 69.352 68.868 -0.142 0.000 1.103 193 T HN 0.477 nan 8.240 nan 0.000 0.496 194 Y N 0.482 120.854 120.300 0.120 0.000 2.576 194 Y HA 0.802 5.352 4.550 0.000 0.000 0.346 194 Y C -0.564 175.499 175.900 0.272 0.000 1.018 194 Y CA -1.973 56.252 58.100 0.207 0.000 1.050 194 Y CB 0.855 39.459 38.460 0.240 0.000 1.280 194 Y HN 0.591 nan 8.280 nan 0.000 0.474 195 I N -0.632 120.202 120.570 0.441 0.000 2.722 195 I HA 0.781 4.951 4.170 0.000 0.000 0.295 195 I C -0.572 175.496 176.117 -0.082 0.000 1.161 195 I CA -1.607 59.804 61.300 0.185 0.000 1.032 195 I CB 1.338 39.379 38.000 0.068 0.000 1.244 195 I HN 0.746 nan 8.210 nan 0.000 0.421 196 c N 2.386 120.658 118.600 -0.547 0.000 2.405 196 c HA 0.697 5.267 4.570 0.000 0.000 0.365 196 c C -0.105 173.690 174.090 -0.491 0.000 1.233 196 c CA -0.520 55.181 56.329 -1.046 0.000 2.230 196 c CB -0.092 41.586 42.510 -1.385 0.000 2.443 196 c HN 0.876 nan 8.230 nan 0.000 0.556 197 N N 1.153 119.601 118.700 -0.421 0.000 2.706 197 N HA 0.455 5.195 4.740 0.000 0.000 0.240 197 N C -0.520 174.856 175.510 -0.224 0.000 1.039 197 N CA -0.454 52.453 53.050 -0.237 0.000 0.888 197 N CB 1.604 39.999 38.487 -0.154 0.000 1.128 197 N HN 0.833 nan 8.380 nan 0.000 0.512 198 V N 0.474 120.262 119.914 -0.211 0.000 2.432 198 V HA 0.503 4.623 4.120 0.000 0.000 0.275 198 V C -0.486 175.527 176.094 -0.134 0.000 1.043 198 V CA -0.444 61.746 62.300 -0.183 0.000 0.925 198 V CB 1.052 32.756 31.823 -0.199 0.000 0.985 198 V HN 0.499 nan 8.190 nan 0.000 0.466 199 N N 3.856 122.486 118.700 -0.116 0.000 2.314 199 N HA 0.382 5.123 4.740 0.000 0.000 0.294 199 N C -1.361 174.111 175.510 -0.064 0.000 1.029 199 N CA -0.391 52.611 53.050 -0.080 0.000 0.845 199 N CB 1.730 40.172 38.487 -0.074 0.000 1.321 199 N HN 0.980 nan 8.380 nan 0.000 0.481 200 H N 2.104 121.084 119.070 -0.150 0.000 2.854 200 H HA 0.096 4.652 4.556 0.000 0.000 0.275 200 H C 0.418 175.699 175.328 -0.078 0.000 1.198 200 H CA -0.346 55.607 56.048 -0.159 0.000 1.489 200 H CB 1.080 30.717 29.762 -0.207 0.000 1.519 200 H HN 0.428 nan 8.280 nan 0.000 0.503 201 K N 4.412 124.649 120.400 -0.272 0.000 2.032 201 K HA -0.010 4.310 4.320 0.000 0.000 0.209 201 K C -1.155 175.333 176.600 -0.187 0.000 1.048 201 K CA 1.167 57.343 56.287 -0.183 0.000 0.927 201 K CB -0.912 31.504 32.500 -0.140 0.000 0.712 201 K HN 0.417 nan 8.250 nan 0.000 0.441 202 P HA -0.150 nan 4.420 nan 0.000 0.220 202 P C 0.306 177.600 177.300 -0.011 0.000 1.142 202 P CA 1.760 64.759 63.100 -0.168 0.000 0.801 202 P CB -0.028 31.528 31.700 -0.238 0.000 0.764 203 S N -3.949 111.777 115.700 0.044 0.000 2.819 203 S HA 0.189 4.660 4.470 0.000 0.000 0.249 203 S C 0.456 175.104 174.600 0.081 0.000 1.030 203 S CA -0.398 57.882 58.200 0.134 0.000 1.052 203 S CB -1.176 62.183 63.200 0.266 0.000 1.017 203 S HN 0.084 nan 8.310 nan 0.000 0.576 204 N N 1.200 119.918 118.700 0.030 0.000 2.714 204 N HA -0.134 4.606 4.740 0.000 0.000 0.250 204 N C -0.739 174.784 175.510 0.022 0.000 1.117 204 N CA 0.851 53.910 53.050 0.014 0.000 0.719 204 N CB -1.485 37.011 38.487 0.016 0.000 1.081 204 N HN 0.521 nan 8.380 nan 0.000 0.557 205 T N 0.496 115.076 114.554 0.043 0.000 2.882 205 T HA 0.372 4.723 4.350 0.000 0.000 0.287 205 T C 0.653 175.349 174.700 -0.006 0.000 1.014 205 T CA 0.116 62.232 62.100 0.027 0.000 1.049 205 T CB 1.733 70.629 68.868 0.047 0.000 1.001 205 T HN 0.137 nan 8.240 nan 0.000 0.525 206 K N 1.559 121.944 120.400 -0.025 0.000 2.956 206 K HA 0.364 4.685 4.320 0.000 0.000 0.239 206 K C -1.446 175.122 176.600 -0.053 0.000 1.253 206 K CA -0.150 56.112 56.287 -0.041 0.000 0.963 206 K CB 0.479 32.961 32.500 -0.031 0.000 1.297 206 K HN 0.377 nan 8.250 nan 0.000 0.566 207 V N 1.762 121.630 119.914 -0.075 0.000 2.509 207 V HA 0.365 4.485 4.120 0.000 0.000 0.284 207 V C -0.393 175.640 176.094 -0.101 0.000 1.047 207 V CA -0.333 61.916 62.300 -0.085 0.000 0.952 207 V CB 1.563 33.321 31.823 -0.108 0.000 0.988 207 V HN 0.483 nan 8.190 nan 0.000 0.469 208 D N 3.206 123.556 120.400 -0.083 0.000 2.404 208 D HA 0.364 5.004 4.640 0.000 0.000 0.267 208 D C -0.217 176.042 176.300 -0.068 0.000 1.194 208 D CA -0.452 53.497 54.000 -0.084 0.000 0.910 208 D CB 1.255 42.023 40.800 -0.054 0.000 1.090 208 D HN 0.409 nan 8.370 nan 0.000 0.511 209 K N 1.345 121.690 120.400 -0.092 0.000 2.090 209 K HA 0.437 4.757 4.320 0.000 0.000 0.249 209 K C -0.118 176.477 176.600 -0.009 0.000 0.995 209 K CA -0.759 55.498 56.287 -0.051 0.000 0.914 209 K CB 0.854 33.313 32.500 -0.068 0.000 1.057 209 K HN 0.075 nan 8.250 nan 0.000 0.462 210 K N 1.552 121.974 120.400 0.037 0.000 2.244 210 K HA 0.361 4.681 4.320 0.000 0.000 0.260 210 K C -1.113 175.561 176.600 0.123 0.000 0.951 210 K CA -0.971 55.366 56.287 0.085 0.000 0.826 210 K CB 1.878 34.417 32.500 0.066 0.000 1.108 210 K HN 0.292 nan 8.250 nan 0.000 0.433 211 V N 3.484 123.510 119.914 0.187 0.000 2.339 211 V HA 0.074 4.194 4.120 0.000 0.000 0.261 211 V C -0.350 175.840 176.094 0.161 0.000 1.058 211 V CA -0.401 62.023 62.300 0.207 0.000 0.897 211 V CB 0.430 32.438 31.823 0.308 0.000 1.052 211 V HN 0.724 nan 8.190 nan 0.000 0.480 212 E N 9.231 129.503 120.200 0.122 0.000 1.944 212 E HA 0.202 4.552 4.350 0.000 0.000 0.272 212 E C -2.201 174.451 176.600 0.087 0.000 1.195 212 E CA -2.024 54.431 56.400 0.093 0.000 0.926 212 E CB 0.632 30.376 29.700 0.074 0.000 1.051 212 E HN 0.610 nan 8.360 nan 0.000 0.404 213 P HA -0.204 nan 4.420 nan 0.000 0.252 213 P C 0.275 177.609 177.300 0.057 0.000 1.147 213 P CA 0.541 63.687 63.100 0.078 0.000 0.779 213 P CB -0.046 31.697 31.700 0.072 0.000 0.733 214 K N 0.000 120.432 120.400 0.053 0.000 2.780 214 K HA 0.000 4.320 4.320 0.000 0.000 0.191 214 K CA 0.000 56.311 56.287 0.040 0.000 0.838 214 K CB 0.000 32.519 32.500 0.032 0.000 1.064 214 K HN 0.000 nan 8.250 nan 0.000 0.543