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 1vq8_1_L DATA FIRST_RESID 1 DATA SEQUENCE TSKKKRQRGS RTHGGGSHKN RRGAGHRGGR GDAGRDKHEF HNHEPLGKSG DATA SEQUENCE FKRPQKVQEE AATIDVREID ENVTLLAADD VAEXXXXXFR VDVRDVVEEA DATA SEQUENCE DDADYVKVLG AGQVRHELTL IADDFSEGAR EKVEGAGGSV ELTDLGEERQ 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.696 174.700 -0.007 0.000 1.109 1 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 1 T CB 0.000 68.863 68.868 -0.009 0.000 0.612 2 S N 1.734 117.430 115.700 -0.006 0.000 2.693 2 S HA 0.535 5.005 4.470 -0.000 0.000 0.276 2 S C 1.380 175.974 174.600 -0.010 0.000 1.192 2 S CA -0.915 57.281 58.200 -0.006 0.000 0.994 2 S CB 1.840 65.039 63.200 -0.001 0.000 1.012 2 S HN 0.804 nan 8.310 nan 0.000 0.550 3 K N 0.938 121.332 120.400 -0.009 0.000 2.032 3 K HA -0.141 4.179 4.320 -0.000 0.000 0.209 3 K C 2.006 178.592 176.600 -0.023 0.000 1.048 3 K CA 1.459 57.737 56.287 -0.016 0.000 0.927 3 K CB -0.323 32.173 32.500 -0.008 0.000 0.712 3 K HN 0.631 nan 8.250 nan 0.000 0.441 4 K N 0.557 120.953 120.400 -0.006 0.000 2.044 4 K HA -0.217 4.103 4.320 -0.000 0.000 0.210 4 K C 2.083 178.674 176.600 -0.015 0.000 1.049 4 K CA 1.783 58.073 56.287 0.004 0.000 0.927 4 K CB -0.108 32.407 32.500 0.025 0.000 0.713 4 K HN -0.046 nan 8.250 nan 0.000 0.443 5 K N 1.091 121.484 120.400 -0.012 0.000 2.442 5 K HA -0.074 4.246 4.320 -0.000 0.000 0.198 5 K C 1.363 177.942 176.600 -0.034 0.000 1.042 5 K CA 1.168 57.446 56.287 -0.015 0.000 0.958 5 K CB 0.134 32.629 32.500 -0.008 0.000 0.766 5 K HN 0.057 nan 8.250 nan 0.000 0.474 6 R N -0.637 119.831 120.500 -0.052 0.000 2.334 6 R HA 0.107 4.446 4.340 -0.000 0.000 0.216 6 R C 1.157 177.387 176.300 -0.117 0.000 0.905 6 R CA 0.010 56.071 56.100 -0.065 0.000 1.064 6 R CB 0.364 30.634 30.300 -0.049 0.000 1.046 6 R HN 0.177 nan 8.270 nan 0.000 0.508 7 Q N 0.587 120.270 119.800 -0.194 0.000 2.297 7 Q HA 0.005 4.345 4.340 -0.000 0.000 0.204 7 Q C 0.416 176.184 176.000 -0.386 0.000 0.962 7 Q CA 0.703 56.255 55.803 -0.418 0.000 0.879 7 Q CB 0.058 28.306 28.738 -0.817 0.000 0.947 7 Q HN 0.067 nan 8.270 nan 0.000 0.462 8 R N 0.632 121.029 120.500 -0.172 0.000 2.446 8 R HA 0.143 4.483 4.340 -0.000 0.000 0.314 8 R C 0.892 177.169 176.300 -0.039 0.000 1.003 8 R CA 1.018 57.090 56.100 -0.047 0.000 1.018 8 R CB -0.188 30.111 30.300 -0.002 0.000 0.945 8 R HN 0.484 nan 8.270 nan 0.000 0.419 9 G N 1.165 109.960 108.800 -0.009 0.000 2.253 9 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.209 9 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.209 9 G C 0.804 175.697 174.900 -0.011 0.000 0.997 9 G CA 0.307 45.403 45.100 -0.007 0.000 0.640 9 G HN 0.583 nan 8.290 nan 0.000 0.496 10 S N 0.241 115.920 115.700 -0.035 0.000 2.496 10 S HA 0.199 4.669 4.470 -0.000 0.000 0.224 10 S C 1.628 176.249 174.600 0.035 0.000 0.996 10 S CA 1.449 59.634 58.200 -0.026 0.000 0.927 10 S CB 0.224 63.369 63.200 -0.092 0.000 0.774 10 S HN 1.550 nan 8.310 nan 0.000 0.524 11 R N 0.147 120.700 120.500 0.089 0.000 1.242 11 R HA -0.271 4.069 4.340 -0.000 0.000 0.031 11 R C 1.309 177.713 176.300 0.173 0.000 0.958 11 R CA 2.566 58.731 56.100 0.108 0.000 1.982 11 R CB -2.643 27.680 30.300 0.039 0.000 0.179 11 R HN 0.655 nan 8.270 nan 0.000 0.729 12 T N -2.121 112.519 114.554 0.143 0.000 3.107 12 T HA 0.151 4.501 4.350 -0.000 0.000 0.249 12 T C 0.480 175.312 174.700 0.220 0.000 1.096 12 T CA 0.648 62.837 62.100 0.149 0.000 1.012 12 T CB -0.309 68.617 68.868 0.096 0.000 0.977 12 T HN 0.614 nan 8.240 nan 0.000 0.527 13 H N 1.258 120.339 119.070 0.018 0.000 2.594 13 H HA -0.221 4.335 4.556 -0.000 0.000 0.316 13 H C 1.561 176.902 175.328 0.021 0.000 1.107 13 H CA 0.552 56.610 56.048 0.017 0.000 1.133 13 H CB -1.636 28.137 29.762 0.018 0.000 1.459 13 H HN 0.818 nan 8.280 nan 0.000 0.411 14 G N -1.425 107.429 108.800 0.088 0.000 2.184 14 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.264 14 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.264 14 G C 1.221 176.166 174.900 0.076 0.000 0.975 14 G CA 0.528 45.666 45.100 0.064 0.000 0.642 14 G HN 0.806 nan 8.290 nan 0.000 0.536 15 G N -0.304 108.550 108.800 0.090 0.000 2.744 15 G HA2 0.513 4.473 3.960 -0.000 0.000 0.211 15 G HA3 0.513 4.473 3.960 -0.000 0.000 0.211 15 G C 1.603 176.542 174.900 0.065 0.000 1.143 15 G CA 1.592 46.741 45.100 0.082 0.000 0.788 15 G HN 2.114 nan 8.290 nan 0.000 0.534 16 G N -0.327 108.508 108.800 0.058 0.000 2.488 16 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.237 16 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.237 16 G C 0.393 175.325 174.900 0.052 0.000 1.209 16 G CA 0.265 45.394 45.100 0.050 0.000 0.929 16 G HN 1.233 nan 8.290 nan 0.000 0.578 17 S N 0.655 116.384 115.700 0.048 0.000 2.558 17 S HA 0.172 4.642 4.470 -0.000 0.000 0.291 17 S C 1.699 176.352 174.600 0.089 0.000 1.306 17 S CA 0.987 59.233 58.200 0.076 0.000 1.056 17 S CB 0.304 63.537 63.200 0.056 0.000 0.836 17 S HN 1.820 nan 8.310 nan 0.000 0.504 18 H N 3.715 122.771 119.070 -0.024 0.000 2.567 18 H HA 0.170 4.726 4.556 -0.000 0.000 0.276 18 H C 0.763 176.056 175.328 -0.057 0.000 1.016 18 H CA 0.829 56.856 56.048 -0.035 0.000 1.186 18 H CB -0.141 29.608 29.762 -0.021 0.000 1.351 18 H HN 0.685 nan 8.280 nan 0.000 0.605 19 K N 0.038 120.258 120.400 -0.300 0.000 2.374 19 K HA 0.064 4.384 4.320 -0.000 0.000 0.196 19 K C 1.099 177.543 176.600 -0.259 0.000 1.023 19 K CA -0.125 55.943 56.287 -0.365 0.000 1.103 19 K CB 0.523 32.890 32.500 -0.221 0.000 0.848 19 K HN 0.220 nan 8.250 nan 0.000 0.528 20 N N 1.372 119.917 118.700 -0.258 0.000 2.182 20 N HA -0.041 4.698 4.740 -0.000 0.000 0.186 20 N C 0.390 175.406 175.510 -0.824 0.000 1.036 20 N CA 0.833 53.612 53.050 -0.451 0.000 0.850 20 N CB 0.072 38.363 38.487 -0.327 0.000 1.010 20 N HN 0.014 nan 8.380 nan 0.000 0.432 21 R N 1.939 122.127 120.500 -0.521 0.000 3.247 21 R HA 0.175 4.515 4.340 -0.000 0.000 0.212 21 R C 0.604 176.797 176.300 -0.178 0.000 1.604 21 R CA 0.155 56.057 56.100 -0.331 0.000 1.279 21 R CB 0.333 30.571 30.300 -0.103 0.000 1.277 21 R HN 0.215 nan 8.270 nan 0.000 0.669 22 R N -0.258 120.145 120.500 -0.162 0.000 2.647 22 R HA 0.393 4.733 4.340 -0.000 0.000 0.124 22 R C 1.079 177.376 176.300 -0.006 0.000 1.294 22 R CA -0.486 55.567 56.100 -0.078 0.000 1.060 22 R CB -0.119 30.126 30.300 -0.092 0.000 1.282 22 R HN 0.419 nan 8.270 nan 0.000 0.430 23 G N -0.474 108.330 108.800 0.007 0.000 2.504 23 G HA2 0.281 4.241 3.960 -0.000 0.000 0.257 23 G HA3 0.281 4.241 3.960 -0.000 0.000 0.257 23 G C 0.631 175.568 174.900 0.061 0.000 1.451 23 G CA 0.233 45.349 45.100 0.028 0.000 1.059 23 G HN 0.509 nan 8.290 nan 0.000 0.550 24 A N -0.962 121.888 122.820 0.049 0.000 2.178 24 A HA 0.121 4.441 4.320 -0.000 0.000 0.218 24 A C 2.428 180.053 177.584 0.068 0.000 1.157 24 A CA 1.962 54.032 52.037 0.056 0.000 0.689 24 A CB -0.832 18.193 19.000 0.042 0.000 0.787 24 A HN 0.958 nan 8.150 nan 0.000 0.465 25 G N -1.335 107.504 108.800 0.065 0.000 2.432 25 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.219 25 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.219 25 G C 1.386 176.352 174.900 0.109 0.000 1.135 25 G CA 1.202 46.339 45.100 0.061 0.000 0.767 25 G HN 0.725 nan 8.290 nan 0.000 0.550 26 H N 0.425 119.498 119.070 0.006 0.000 2.559 26 H HA 0.190 4.746 4.556 -0.000 0.000 0.273 26 H C 2.168 177.509 175.328 0.022 0.000 1.000 26 H CA 0.589 56.642 56.048 0.008 0.000 1.195 26 H CB 0.107 29.869 29.762 -0.000 0.000 1.368 26 H HN 0.311 nan 8.280 nan 0.000 0.592 27 R N -1.490 119.021 120.500 0.019 0.000 2.509 27 R HA 0.220 4.560 4.340 -0.000 0.000 0.297 27 R C 0.839 177.169 176.300 0.050 0.000 0.951 27 R CA 0.417 56.504 56.100 -0.022 0.000 1.103 27 R CB 0.863 31.165 30.300 0.002 0.000 1.283 27 R HN 0.309 nan 8.270 nan 0.000 0.534 28 G N 1.254 110.109 108.800 0.091 0.000 2.160 28 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.251 28 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.251 28 G C 0.355 175.402 174.900 0.245 0.000 1.008 28 G CA 0.210 45.428 45.100 0.196 0.000 0.724 28 G HN 0.758 nan 8.290 nan 0.000 0.514 29 G N -1.911 106.963 108.800 0.124 0.000 2.539 29 G HA2 0.300 4.260 3.960 -0.000 0.000 0.686 29 G HA3 0.300 4.260 3.960 -0.000 0.000 0.686 29 G C -0.397 174.544 174.900 0.067 0.000 1.258 29 G CA -0.159 45.002 45.100 0.101 0.000 0.846 29 G HN 0.846 nan 8.290 nan 0.000 0.647 30 R N 0.561 121.091 120.500 0.049 0.000 2.441 30 R HA 0.582 4.922 4.340 -0.000 0.000 0.284 30 R C 1.390 177.709 176.300 0.032 0.000 1.070 30 R CA 0.734 56.855 56.100 0.036 0.000 1.047 30 R CB 0.994 31.312 30.300 0.029 0.000 1.016 30 R HN 2.325 nan 8.270 nan 0.000 0.477 31 G N 2.227 111.043 108.800 0.028 0.000 2.574 31 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.286 31 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.286 31 G C -0.210 174.712 174.900 0.037 0.000 1.212 31 G CA 0.229 45.346 45.100 0.029 0.000 0.979 31 G HN 0.692 nan 8.290 nan 0.000 0.557 32 D N 2.452 122.877 120.400 0.041 0.000 2.676 32 D HA 0.464 5.104 4.640 -0.000 0.000 0.239 32 D C 1.188 177.475 176.300 -0.021 0.000 1.213 32 D CA 0.801 54.831 54.000 0.051 0.000 0.835 32 D CB -0.306 40.551 40.800 0.094 0.000 1.009 32 D HN 0.829 nan 8.370 nan 0.000 0.479 33 A N -0.454 122.363 122.820 -0.005 0.000 2.498 33 A HA 0.431 4.751 4.320 -0.000 0.000 0.239 33 A C 1.579 179.098 177.584 -0.107 0.000 1.068 33 A CA 0.618 52.651 52.037 -0.006 0.000 0.766 33 A CB 0.248 19.286 19.000 0.063 0.000 1.003 33 A HN 0.403 nan 8.150 nan 0.000 0.497 34 G N 1.958 110.687 108.800 -0.118 0.000 2.162 34 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.260 34 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.260 34 G C 0.768 175.464 174.900 -0.341 0.000 0.976 34 G CA 0.908 45.800 45.100 -0.347 0.000 0.655 34 G HN 1.564 nan 8.290 nan 0.000 0.533 35 R N 0.970 121.280 120.500 -0.318 0.000 2.397 35 R HA 0.108 4.448 4.340 -0.000 0.000 0.213 35 R C 1.372 177.502 176.300 -0.283 0.000 1.102 35 R CA 1.896 57.692 56.100 -0.508 0.000 1.040 35 R CB -0.288 29.411 30.300 -1.002 0.000 0.844 35 R HN 0.507 nan 8.270 nan 0.000 0.478 36 D N -2.142 118.175 120.400 -0.139 0.000 2.525 36 D HA 0.109 4.749 4.640 -0.000 0.000 0.231 36 D C 0.380 176.673 176.300 -0.011 0.000 1.216 36 D CA -0.243 53.722 54.000 -0.057 0.000 0.813 36 D CB 0.349 41.107 40.800 -0.070 0.000 1.108 36 D HN -0.036 nan 8.370 nan 0.000 0.524 37 K N 0.534 120.949 120.400 0.025 0.000 4.355 37 K HA 0.131 4.451 4.320 -0.000 0.000 0.265 37 K C 1.935 178.665 176.600 0.217 0.000 1.289 37 K CA 0.290 56.647 56.287 0.116 0.000 1.755 37 K CB -0.967 31.647 32.500 0.190 0.000 2.770 37 K HN 0.085 nan 8.250 nan 0.000 0.626 38 H N 1.519 120.652 119.070 0.106 0.000 2.457 38 H HA 0.108 4.664 4.556 -0.000 0.000 0.294 38 H C -0.135 175.264 175.328 0.118 0.000 1.064 38 H CA 1.011 57.132 56.048 0.122 0.000 1.330 38 H CB 0.068 29.876 29.762 0.077 0.000 1.395 38 H HN 0.336 nan 8.280 nan 0.000 0.541 39 E N 0.902 120.958 120.200 -0.241 0.000 2.815 39 E HA 0.108 4.458 4.350 -0.000 0.000 0.211 39 E C 0.386 176.903 176.600 -0.139 0.000 1.004 39 E CA -0.479 55.832 56.400 -0.148 0.000 1.173 39 E CB -0.092 29.495 29.700 -0.189 0.000 1.163 39 E HN 0.461 nan 8.360 nan 0.000 0.449 40 F N 0.001 119.831 119.950 -0.200 0.000 2.293 40 F HA -0.041 4.486 4.527 -0.000 0.000 0.300 40 F C 1.029 176.770 175.800 -0.097 0.000 1.086 40 F CA 0.276 58.156 58.000 -0.200 0.000 1.375 40 F CB -0.585 38.264 39.000 -0.251 0.000 1.045 40 F HN 0.016 nan 8.300 nan 0.000 0.516 41 H N 2.685 121.224 119.070 -0.886 0.000 3.140 41 H HA -0.053 4.503 4.556 -0.000 0.000 0.316 41 H C 0.693 175.925 175.328 -0.160 0.000 0.986 41 H CA 0.951 56.643 56.048 -0.593 0.000 1.397 41 H CB -0.252 29.163 29.762 -0.578 0.000 1.377 41 H HN 0.511 nan 8.280 nan 0.000 0.585 42 N N -0.095 118.632 118.700 0.046 0.000 2.857 42 N HA -0.255 4.485 4.740 -0.000 0.000 0.242 42 N C -0.304 175.216 175.510 0.017 0.000 0.983 42 N CA 0.654 53.721 53.050 0.027 0.000 0.934 42 N CB -1.051 37.425 38.487 -0.017 0.000 1.115 42 N HN 0.658 nan 8.380 nan 0.000 0.593 43 H N 1.175 120.251 119.070 0.010 0.000 2.562 43 H HA 0.221 4.777 4.556 -0.000 0.000 0.352 43 H C 0.140 175.485 175.328 0.029 0.000 1.125 43 H CA -0.059 55.997 56.048 0.013 0.000 1.379 43 H CB 0.698 30.469 29.762 0.015 0.000 1.464 43 H HN 0.061 nan 8.280 nan 0.000 0.563 44 E N 4.414 124.695 120.200 0.135 0.000 2.415 44 E HA 0.025 4.375 4.350 -0.000 0.000 0.262 44 E C -1.923 174.752 176.600 0.126 0.000 1.038 44 E CA -1.524 54.936 56.400 0.100 0.000 0.921 44 E CB 0.374 30.112 29.700 0.063 0.000 0.950 44 E HN 0.531 nan 8.360 nan 0.000 0.438 45 P HA 0.043 nan 4.420 nan 0.000 0.272 45 P C -0.346 176.980 177.300 0.044 0.000 1.240 45 P CA -0.063 63.074 63.100 0.061 0.000 0.791 45 P CB 0.653 32.378 31.700 0.041 0.000 0.978 46 L N 0.172 121.407 121.223 0.021 0.000 2.436 46 L HA 0.622 4.961 4.340 -0.000 0.000 0.265 46 L C 1.187 178.064 176.870 0.011 0.000 1.168 46 L CA 0.384 55.231 54.840 0.010 0.000 0.815 46 L CB -0.015 42.039 42.059 -0.008 0.000 1.109 46 L HN 0.804 nan 8.230 nan 0.000 0.462 47 G N 1.213 110.020 108.800 0.012 0.000 2.326 47 G HA2 0.021 3.981 3.960 -0.000 0.000 0.413 47 G HA3 0.021 3.981 3.960 -0.000 0.000 0.413 47 G C -1.628 173.282 174.900 0.017 0.000 1.444 47 G CA -0.967 44.141 45.100 0.012 0.000 1.002 47 G HN 0.436 nan 8.290 nan 0.000 0.649 48 K N -0.353 120.058 120.400 0.018 0.000 2.098 48 K HA 0.790 5.110 4.320 -0.000 0.000 0.258 48 K C -0.348 176.269 176.600 0.029 0.000 0.973 48 K CA -0.646 55.656 56.287 0.024 0.000 0.898 48 K CB 1.874 34.389 32.500 0.026 0.000 1.057 48 K HN 0.614 nan 8.250 nan 0.000 0.447 49 S N 0.546 116.267 115.700 0.035 0.000 2.562 49 S HA 0.572 5.042 4.470 -0.000 0.000 0.274 49 S C -0.349 174.284 174.600 0.055 0.000 1.160 49 S CA 0.273 58.497 58.200 0.040 0.000 0.933 49 S CB 0.969 64.185 63.200 0.026 0.000 1.100 49 S HN 0.979 nan 8.310 nan 0.000 0.468 50 G N 3.357 112.210 108.800 0.088 0.000 2.641 50 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.254 50 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.254 50 G C -0.519 174.520 174.900 0.232 0.000 1.315 50 G CA 0.607 45.795 45.100 0.147 0.000 0.907 50 G HN 1.975 nan 8.290 nan 0.000 0.572 51 F N -2.332 117.620 119.950 0.003 0.000 2.789 51 F HA 0.899 5.426 4.527 -0.000 0.000 0.319 51 F C -0.716 175.086 175.800 0.003 0.000 1.168 51 F CA -1.368 56.634 58.000 0.003 0.000 0.934 51 F CB 1.316 40.318 39.000 0.003 0.000 1.375 51 F HN 0.620 nan 8.300 nan 0.000 0.480 52 K N 1.352 121.697 120.400 -0.091 0.000 2.422 52 K HA 0.526 4.846 4.320 -0.000 0.000 0.251 52 K C -1.236 175.372 176.600 0.014 0.000 0.933 52 K CA -1.008 55.154 56.287 -0.208 0.000 0.798 52 K CB 2.942 35.400 32.500 -0.071 0.000 1.238 52 K HN 0.610 nan 8.250 nan 0.000 0.428 53 R N 1.846 122.314 120.500 -0.054 0.000 2.532 53 R HA 0.313 4.653 4.340 -0.000 0.000 0.272 53 R C -2.226 174.106 176.300 0.053 0.000 1.032 53 R CA -1.860 54.301 56.100 0.102 0.000 1.089 53 R CB 0.315 30.666 30.300 0.085 0.000 1.098 53 R HN 0.386 nan 8.270 nan 0.000 0.526 54 P HA -0.035 nan 4.420 nan 0.000 0.268 54 P C -0.411 176.903 177.300 0.022 0.000 1.204 54 P CA 0.185 63.309 63.100 0.039 0.000 0.768 54 P CB 0.674 32.399 31.700 0.041 0.000 0.842 55 Q N 2.163 121.970 119.800 0.011 0.000 2.308 55 Q HA -0.198 4.142 4.340 -0.000 0.000 0.209 55 Q C 1.457 177.461 176.000 0.006 0.000 0.985 55 Q CA 1.552 57.356 55.803 0.002 0.000 0.881 55 Q CB -0.311 28.425 28.738 -0.002 0.000 0.917 55 Q HN 0.616 nan 8.270 nan 0.000 0.443 56 K N -0.777 119.630 120.400 0.012 0.000 2.374 56 K HA 0.130 4.450 4.320 -0.000 0.000 0.196 56 K C 0.692 177.303 176.600 0.019 0.000 1.023 56 K CA 0.196 56.491 56.287 0.013 0.000 1.103 56 K CB 0.736 33.244 32.500 0.013 0.000 0.848 56 K HN -0.070 nan 8.250 nan 0.000 0.528 57 V N 1.406 121.334 119.914 0.023 0.000 3.121 57 V HA 0.139 4.259 4.120 -0.000 0.000 0.344 57 V C -0.398 175.715 176.094 0.031 0.000 1.390 57 V CA -0.231 62.087 62.300 0.031 0.000 1.177 57 V CB -0.184 31.662 31.823 0.039 0.000 1.163 57 V HN 0.275 nan 8.190 nan 0.000 0.484 58 Q N 0.759 120.572 119.800 0.022 0.000 2.333 58 Q HA 0.504 4.844 4.340 -0.000 0.000 0.267 58 Q C -0.696 175.315 176.000 0.018 0.000 1.012 58 Q CA -0.319 55.494 55.803 0.016 0.000 0.824 58 Q CB 2.527 31.264 28.738 -0.002 0.000 1.290 58 Q HN 0.518 nan 8.270 nan 0.000 0.449 59 E N 1.671 121.889 120.200 0.030 0.000 2.191 59 E HA 0.201 4.551 4.350 -0.000 0.000 0.278 59 E C -0.947 175.636 176.600 -0.027 0.000 0.972 59 E CA -0.441 55.982 56.400 0.038 0.000 0.804 59 E CB 1.628 31.410 29.700 0.136 0.000 1.110 59 E HN 0.346 nan 8.360 nan 0.000 0.394 60 E N 2.415 122.561 120.200 -0.089 0.000 2.141 60 E HA 0.421 4.771 4.350 -0.000 0.000 0.259 60 E C -1.368 175.042 176.600 -0.318 0.000 0.883 60 E CA -0.717 55.592 56.400 -0.152 0.000 0.744 60 E CB 0.988 30.623 29.700 -0.109 0.000 1.150 60 E HN 0.583 nan 8.360 nan 0.000 0.420 61 A N 3.244 125.791 122.820 -0.456 0.000 2.354 61 A HA 0.624 4.944 4.320 -0.000 0.000 0.269 61 A C -0.084 177.252 177.584 -0.413 0.000 1.109 61 A CA -0.120 51.437 52.037 -0.800 0.000 0.800 61 A CB 0.965 19.436 19.000 -0.882 0.000 1.045 61 A HN 0.661 nan 8.150 nan 0.000 0.489 62 A N 2.436 125.036 122.820 -0.366 0.000 2.269 62 A HA 0.615 4.935 4.320 -0.000 0.000 0.302 62 A C 0.621 178.113 177.584 -0.154 0.000 1.266 62 A CA 0.204 52.124 52.037 -0.194 0.000 0.894 62 A CB -0.285 18.629 19.000 -0.143 0.000 1.147 62 A HN 1.362 nan 8.150 nan 0.000 0.537 63 T N 0.152 114.639 114.554 -0.111 0.000 2.950 63 T HA 0.786 5.136 4.350 -0.000 0.000 0.288 63 T C -0.305 174.361 174.700 -0.056 0.000 1.035 63 T CA -0.708 61.346 62.100 -0.078 0.000 1.028 63 T CB 1.337 70.169 68.868 -0.060 0.000 1.109 63 T HN 0.877 nan 8.240 nan 0.000 0.514 64 I N 0.334 120.878 120.570 -0.043 0.000 2.753 64 I HA 0.317 4.487 4.170 -0.000 0.000 0.291 64 I C -1.755 174.354 176.117 -0.012 0.000 1.425 64 I CA -0.777 60.506 61.300 -0.029 0.000 1.039 64 I CB 2.153 40.134 38.000 -0.031 0.000 1.349 64 I HN 0.698 nan 8.210 nan 0.000 0.430 65 D N 5.894 126.291 120.400 -0.004 0.000 2.210 65 D HA 0.207 4.847 4.640 -0.000 0.000 0.249 65 D C 1.360 177.669 176.300 0.015 0.000 1.062 65 D CA -0.194 53.811 54.000 0.008 0.000 0.891 65 D CB 2.461 43.263 40.800 0.003 0.000 1.186 65 D HN 0.464 nan 8.370 nan 0.000 0.432 66 V N 2.091 122.024 119.914 0.031 0.000 2.317 66 V HA -0.319 3.801 4.120 -0.000 0.000 0.251 66 V C 2.343 178.446 176.094 0.015 0.000 1.065 66 V CA 1.952 64.273 62.300 0.036 0.000 1.049 66 V CB -0.793 31.056 31.823 0.043 0.000 0.651 66 V HN 0.642 nan 8.190 nan 0.000 0.450 67 R N 0.840 121.343 120.500 0.005 0.000 2.119 67 R HA -0.301 4.039 4.340 -0.000 0.000 0.246 67 R C 2.438 178.734 176.300 -0.007 0.000 1.146 67 R CA 2.482 58.579 56.100 -0.006 0.000 0.962 67 R CB -0.503 29.793 30.300 -0.007 0.000 0.863 67 R HN 0.795 nan 8.270 nan 0.000 0.442 68 E N 0.211 120.408 120.200 -0.005 0.000 2.028 68 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 68 E C 2.094 178.687 176.600 -0.011 0.000 0.988 68 E CA 1.616 58.010 56.400 -0.009 0.000 0.799 68 E CB -0.100 29.593 29.700 -0.011 0.000 0.755 68 E HN 0.463 nan 8.360 nan 0.000 0.447 69 I N 1.016 121.583 120.570 -0.005 0.000 2.099 69 I HA -0.285 3.885 4.170 -0.000 0.000 0.239 69 I C 2.372 178.479 176.117 -0.017 0.000 1.066 69 I CA 1.739 63.033 61.300 -0.010 0.000 1.324 69 I CB -0.431 37.576 38.000 0.012 0.000 1.037 69 I HN 0.199 nan 8.210 nan 0.000 0.401 70 D N 0.937 121.341 120.400 0.007 0.000 2.116 70 D HA -0.234 4.406 4.640 -0.000 0.000 0.193 70 D C 2.003 178.329 176.300 0.044 0.000 0.998 70 D CA 1.481 55.504 54.000 0.038 0.000 0.836 70 D CB 0.003 40.803 40.800 0.000 0.000 0.951 70 D HN 0.336 nan 8.370 nan 0.000 0.449 71 E N -0.735 119.469 120.200 0.008 0.000 2.409 71 E HA -0.069 4.281 4.350 -0.000 0.000 0.198 71 E C 0.713 177.309 176.600 -0.006 0.000 1.024 71 E CA 0.430 56.836 56.400 0.010 0.000 0.861 71 E CB 0.021 29.719 29.700 -0.004 0.000 0.788 71 E HN 0.392 nan 8.360 nan 0.000 0.521 72 N N 0.337 119.015 118.700 -0.036 0.000 2.200 72 N HA 0.007 4.747 4.740 -0.000 0.000 0.224 72 N C 1.648 177.077 175.510 -0.134 0.000 1.179 72 N CA 0.242 53.254 53.050 -0.063 0.000 0.877 72 N CB 1.089 39.548 38.487 -0.047 0.000 1.072 72 N HN 0.039 nan 8.380 nan 0.000 0.519 73 V N 0.367 120.146 119.914 -0.224 0.000 2.215 73 V HA -0.289 3.831 4.120 -0.000 0.000 0.249 73 V C 2.726 178.546 176.094 -0.457 0.000 1.054 73 V CA 2.587 64.573 62.300 -0.523 0.000 1.012 73 V CB -1.994 29.256 31.823 -0.955 0.000 0.639 73 V HN 0.314 nan 8.190 nan 0.000 0.448 74 T N -0.028 114.331 114.554 -0.325 0.000 2.778 74 T HA -0.189 4.161 4.350 -0.000 0.000 0.269 74 T C 1.859 176.528 174.700 -0.051 0.000 1.050 74 T CA 2.292 64.328 62.100 -0.107 0.000 1.137 74 T CB -0.888 67.958 68.868 -0.038 0.000 0.860 74 T HN 0.550 nan 8.240 nan 0.000 0.468 75 L N -0.151 121.032 121.223 -0.067 0.000 2.179 75 L HA 0.257 4.597 4.340 -0.000 0.000 0.208 75 L C 2.058 178.909 176.870 -0.033 0.000 1.096 75 L CA 0.681 55.500 54.840 -0.036 0.000 0.779 75 L CB -0.629 41.410 42.059 -0.033 0.000 0.922 75 L HN 0.231 nan 8.230 nan 0.000 0.443 76 L N 0.991 122.178 121.223 -0.061 0.000 2.855 76 L HA 0.126 4.466 4.340 -0.000 0.000 0.245 76 L C 2.143 179.011 176.870 -0.004 0.000 1.276 76 L CA -0.417 54.399 54.840 -0.040 0.000 1.118 76 L CB -0.290 41.730 42.059 -0.065 0.000 1.444 76 L HN 0.156 nan 8.230 nan 0.000 0.440 77 A N 0.456 123.287 122.820 0.018 0.000 2.084 77 A HA -0.167 4.153 4.320 -0.000 0.000 0.221 77 A C 2.121 179.740 177.584 0.057 0.000 1.161 77 A CA 1.496 53.571 52.037 0.063 0.000 0.653 77 A CB -0.219 18.811 19.000 0.051 0.000 0.802 77 A HN 0.500 nan 8.150 nan 0.000 0.457 78 A N -0.256 122.584 122.820 0.035 0.000 2.281 78 A HA 0.327 4.647 4.320 -0.000 0.000 0.231 78 A C -0.325 177.281 177.584 0.037 0.000 1.317 78 A CA 0.153 52.208 52.037 0.030 0.000 0.959 78 A CB -0.267 18.744 19.000 0.018 0.000 0.900 78 A HN 0.392 nan 8.150 nan 0.000 0.497 79 D N -0.073 120.362 120.400 0.058 0.000 2.977 79 D HA 0.198 4.837 4.640 -0.000 0.000 0.220 79 D C -1.449 174.917 176.300 0.110 0.000 1.267 79 D CA -0.499 53.542 54.000 0.068 0.000 0.884 79 D CB 0.950 41.784 40.800 0.057 0.000 1.667 79 D HN 0.136 nan 8.370 nan 0.000 0.536 80 D N 0.152 120.604 120.400 0.087 0.000 3.794 80 D HA -0.074 4.566 4.640 -0.000 0.000 0.141 80 D C -0.104 176.263 176.300 0.113 0.000 0.967 80 D CA 1.138 55.186 54.000 0.081 0.000 0.585 80 D CB 0.514 41.355 40.800 0.067 0.000 1.063 80 D HN -0.022 nan 8.370 nan 0.000 0.520 81 V N 1.954 121.874 119.914 0.010 0.000 2.405 81 V HA 0.503 4.623 4.120 -0.000 0.000 0.253 81 V C 0.766 176.747 176.094 -0.189 0.000 0.963 81 V CA -0.327 61.878 62.300 -0.158 0.000 1.003 81 V CB 0.605 32.326 31.823 -0.169 0.000 1.251 81 V HN 0.732 nan 8.190 nan 0.000 0.520 82 A N 2.442 125.180 122.820 -0.136 0.000 2.645 82 A HA 0.486 4.806 4.320 -0.000 0.000 0.245 82 A C 0.908 178.407 177.584 -0.143 0.000 1.758 82 A CA -0.031 51.944 52.037 -0.103 0.000 0.850 82 A CB 0.029 19.000 19.000 -0.047 0.000 1.656 82 A HN 0.790 nan 8.150 nan 0.000 0.641 90 R N 1.527 122.146 120.500 0.198 0.000 2.338 90 R HA 0.838 5.178 4.340 -0.000 0.000 0.317 90 R C -2.001 174.376 176.300 0.129 0.000 0.968 90 R CA -0.633 55.544 56.100 0.128 0.000 0.849 90 R CB 1.820 32.167 30.300 0.077 0.000 1.128 90 R HN 0.663 nan 8.270 nan 0.000 0.448 91 V N 4.583 124.564 119.914 0.112 0.000 2.612 91 V HA 0.211 4.331 4.120 -0.000 0.000 0.301 91 V C -1.366 174.777 176.094 0.082 0.000 1.059 91 V CA -0.823 61.530 62.300 0.088 0.000 0.886 91 V CB 1.912 33.778 31.823 0.072 0.000 1.007 91 V HN 0.830 nan 8.190 nan 0.000 0.426 92 D N 5.356 125.794 120.400 0.063 0.000 2.393 92 D HA 0.172 4.812 4.640 -0.000 0.000 0.232 92 D C 1.234 177.557 176.300 0.039 0.000 1.192 92 D CA 0.124 54.158 54.000 0.057 0.000 0.882 92 D CB 1.706 42.532 40.800 0.044 0.000 1.038 92 D HN 0.420 nan 8.370 nan 0.000 0.499 93 V N 5.388 125.325 119.914 0.039 0.000 2.370 93 V HA -0.306 3.814 4.120 -0.000 0.000 0.252 93 V C 2.472 178.562 176.094 -0.006 0.000 1.068 93 V CA 1.719 64.024 62.300 0.009 0.000 1.061 93 V CB -0.549 31.263 31.823 -0.019 0.000 0.656 93 V HN 0.571 nan 8.190 nan 0.000 0.455 94 R N 0.267 120.765 120.500 -0.004 0.000 2.170 94 R HA -0.164 4.176 4.340 -0.000 0.000 0.242 94 R C 1.610 177.909 176.300 -0.002 0.000 1.145 94 R CA 1.581 57.678 56.100 -0.005 0.000 0.984 94 R CB -0.346 29.957 30.300 0.004 0.000 0.869 94 R HN 0.615 nan 8.270 nan 0.000 0.455 95 D N -0.499 119.904 120.400 0.005 0.000 2.339 95 D HA 0.007 4.647 4.640 -0.000 0.000 0.217 95 D C 1.289 177.589 176.300 -0.000 0.000 1.050 95 D CA 0.479 54.482 54.000 0.004 0.000 0.856 95 D CB 0.681 41.488 40.800 0.012 0.000 0.922 95 D HN 0.085 nan 8.370 nan 0.000 0.518 96 V N 0.114 120.025 119.914 -0.004 0.000 2.806 96 V HA 0.010 4.130 4.120 -0.000 0.000 0.239 96 V C 1.105 177.189 176.094 -0.016 0.000 1.113 96 V CA 0.232 62.527 62.300 -0.009 0.000 1.137 96 V CB 0.511 32.329 31.823 -0.008 0.000 0.865 96 V HN -0.100 nan 8.190 nan 0.000 0.482 97 V N 2.285 122.186 119.914 -0.021 0.000 2.529 97 V HA 0.062 4.182 4.120 -0.000 0.000 0.292 97 V C 0.446 176.523 176.094 -0.028 0.000 1.028 97 V CA -0.038 62.244 62.300 -0.029 0.000 1.074 97 V CB 0.095 31.893 31.823 -0.041 0.000 0.958 97 V HN 0.491 nan 8.190 nan 0.000 0.481 98 E N 3.360 123.543 120.200 -0.029 0.000 2.374 98 E HA 0.272 4.622 4.350 -0.000 0.000 0.260 98 E C 0.536 177.115 176.600 -0.034 0.000 1.101 98 E CA -0.088 56.295 56.400 -0.027 0.000 0.907 98 E CB 0.435 30.120 29.700 -0.025 0.000 1.014 98 E HN 0.784 nan 8.360 nan 0.000 0.427 99 E N -0.614 119.567 120.200 -0.032 0.000 3.916 99 E HA -0.342 4.008 4.350 -0.000 0.000 0.331 99 E C 0.981 177.553 176.600 -0.046 0.000 0.729 99 E CA 0.679 57.056 56.400 -0.039 0.000 1.222 99 E CB -1.414 28.258 29.700 -0.047 0.000 1.633 99 E HN 0.599 nan 8.360 nan 0.000 0.437 100 A N 1.016 123.812 122.820 -0.041 0.000 2.024 100 A HA -0.265 4.055 4.320 -0.000 0.000 0.220 100 A C 1.751 179.316 177.584 -0.032 0.000 1.164 100 A CA 1.965 53.976 52.037 -0.042 0.000 0.643 100 A CB -0.231 18.750 19.000 -0.031 0.000 0.806 100 A HN 0.388 nan 8.150 nan 0.000 0.451 101 D N 1.142 121.527 120.400 -0.025 0.000 2.077 101 D HA -0.147 4.493 4.640 -0.000 0.000 0.193 101 D C 0.473 176.761 176.300 -0.020 0.000 0.989 101 D CA 1.484 55.473 54.000 -0.017 0.000 0.831 101 D CB -0.722 40.070 40.800 -0.014 0.000 0.979 101 D HN 0.674 nan 8.370 nan 0.000 0.449 102 D N 0.943 121.327 120.400 -0.026 0.000 2.494 102 D HA 0.259 4.899 4.640 -0.000 0.000 0.249 102 D C -0.020 176.255 176.300 -0.042 0.000 1.223 102 D CA -0.074 53.909 54.000 -0.028 0.000 0.865 102 D CB -0.061 40.723 40.800 -0.027 0.000 0.974 102 D HN 0.031 nan 8.370 nan 0.000 0.491 103 A N -0.051 122.739 122.820 -0.050 0.000 2.423 103 A HA 0.354 4.674 4.320 -0.000 0.000 0.304 103 A C 0.389 177.937 177.584 -0.059 0.000 1.104 103 A CA -0.750 51.236 52.037 -0.084 0.000 0.757 103 A CB 1.564 20.490 19.000 -0.122 0.000 1.313 103 A HN -0.089 nan 8.150 nan 0.000 0.423 104 D N -0.636 119.717 120.400 -0.078 0.000 2.347 104 D HA 0.180 4.820 4.640 -0.000 0.000 0.213 104 D C -0.614 175.791 176.300 0.174 0.000 0.985 104 D CA 1.801 55.824 54.000 0.038 0.000 0.879 104 D CB 0.016 40.870 40.800 0.091 0.000 0.919 104 D HN 0.559 nan 8.370 nan 0.000 0.526 105 Y N -3.541 116.740 120.300 -0.031 0.000 2.841 105 Y HA 0.306 4.856 4.550 -0.000 0.000 0.373 105 Y C -1.907 173.958 175.900 -0.059 0.000 1.170 105 Y CA -1.352 56.723 58.100 -0.042 0.000 1.196 105 Y CB 0.431 38.867 38.460 -0.040 0.000 1.433 105 Y HN -0.350 nan 8.280 nan 0.000 0.479 106 V N 2.679 122.682 119.914 0.147 0.000 2.435 106 V HA 0.586 4.706 4.120 -0.000 0.000 0.290 106 V C -0.453 175.662 176.094 0.035 0.000 1.030 106 V CA -0.749 61.556 62.300 0.008 0.000 0.881 106 V CB 1.443 33.243 31.823 -0.037 0.000 0.983 106 V HN 0.747 nan 8.190 nan 0.000 0.445 107 K N 3.499 123.877 120.400 -0.037 0.000 2.397 107 K HA 0.685 5.004 4.320 -0.000 0.000 0.253 107 K C -1.591 174.928 176.600 -0.134 0.000 0.932 107 K CA -0.563 55.683 56.287 -0.069 0.000 0.795 107 K CB 2.214 34.763 32.500 0.082 0.000 1.159 107 K HN 0.458 nan 8.250 nan 0.000 0.424 108 V N 6.032 125.800 119.914 -0.243 0.000 2.406 108 V HA 0.319 4.439 4.120 -0.000 0.000 0.272 108 V C -0.007 176.100 176.094 0.022 0.000 1.043 108 V CA -0.634 61.604 62.300 -0.103 0.000 0.915 108 V CB 0.934 32.720 31.823 -0.063 0.000 0.988 108 V HN 0.685 nan 8.190 nan 0.000 0.466 109 L N 3.620 124.861 121.223 0.030 0.000 2.352 109 L HA 0.632 4.972 4.340 -0.000 0.000 0.269 109 L C 1.173 178.077 176.870 0.057 0.000 1.034 109 L CA -0.500 54.367 54.840 0.045 0.000 0.806 109 L CB 1.374 43.445 42.059 0.021 0.000 1.244 109 L HN 0.714 nan 8.230 nan 0.000 0.447 110 G N 1.011 109.844 108.800 0.055 0.000 3.882 110 G HA2 0.456 4.416 3.960 -0.000 0.000 0.283 110 G HA3 0.456 4.416 3.960 -0.000 0.000 0.283 110 G C 0.131 175.047 174.900 0.027 0.000 1.283 110 G CA -0.103 45.026 45.100 0.048 0.000 1.402 110 G HN 0.625 nan 8.290 nan 0.000 0.618 111 A N 0.293 123.125 122.820 0.020 0.000 2.320 111 A HA 0.841 5.161 4.320 -0.000 0.000 0.287 111 A C 1.039 178.626 177.584 0.005 0.000 1.181 111 A CA 0.520 52.563 52.037 0.010 0.000 0.831 111 A CB 0.296 19.300 19.000 0.006 0.000 1.102 111 A HN 1.891 nan 8.150 nan 0.000 0.513 112 G N 1.702 110.503 108.800 0.001 0.000 2.512 112 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.210 112 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.210 112 G C -0.511 174.383 174.900 -0.010 0.000 1.295 112 G CA -0.070 45.026 45.100 -0.006 0.000 0.934 112 G HN 0.995 nan 8.290 nan 0.000 0.554 113 Q N -1.599 118.188 119.800 -0.021 0.000 2.378 113 Q HA 0.716 5.056 4.340 -0.000 0.000 0.276 113 Q C -0.761 175.211 176.000 -0.046 0.000 1.083 113 Q CA -0.960 54.823 55.803 -0.033 0.000 0.856 113 Q CB 2.785 31.496 28.738 -0.045 0.000 1.383 113 Q HN 0.745 nan 8.270 nan 0.000 0.458 114 V N 1.636 121.515 119.914 -0.058 0.000 2.439 114 V HA 0.295 4.415 4.120 -0.000 0.000 0.277 114 V C -0.181 175.833 176.094 -0.133 0.000 1.008 114 V CA -0.560 61.695 62.300 -0.075 0.000 0.846 114 V CB 1.051 32.865 31.823 -0.015 0.000 1.031 114 V HN 0.686 nan 8.190 nan 0.000 0.441 115 R N 2.192 122.509 120.500 -0.306 0.000 2.363 115 R HA 0.308 4.648 4.340 -0.000 0.000 0.236 115 R C 0.030 176.066 176.300 -0.441 0.000 0.966 115 R CA 0.100 55.976 56.100 -0.373 0.000 1.100 115 R CB 0.012 30.065 30.300 -0.412 0.000 1.125 115 R HN 0.689 nan 8.270 nan 0.000 0.514 116 H N 0.091 119.193 119.070 0.053 0.000 2.960 116 H HA 0.183 4.739 4.556 -0.000 0.000 0.338 116 H C -0.603 174.782 175.328 0.094 0.000 1.261 116 H CA -1.192 54.915 56.048 0.098 0.000 1.136 116 H CB 0.962 30.812 29.762 0.146 0.000 1.875 116 H HN 0.112 nan 8.280 nan 0.000 0.550 117 E N 1.850 122.212 120.200 0.269 0.000 2.109 117 E HA 0.532 4.882 4.350 -0.000 0.000 0.278 117 E C -0.683 176.038 176.600 0.200 0.000 0.954 117 E CA -0.481 56.018 56.400 0.165 0.000 0.779 117 E CB 1.192 30.955 29.700 0.105 0.000 1.093 117 E HN 0.243 nan 8.360 nan 0.000 0.401 118 L N 2.405 123.721 121.223 0.155 0.000 2.354 118 L HA 0.449 4.788 4.340 -0.000 0.000 0.269 118 L C -0.294 176.636 176.870 0.101 0.000 1.005 118 L CA -1.033 53.901 54.840 0.157 0.000 0.819 118 L CB 2.350 44.496 42.059 0.145 0.000 1.311 118 L HN 0.529 nan 8.230 nan 0.000 0.423 119 T N 3.748 118.366 114.554 0.106 0.000 2.947 119 T HA 0.495 4.845 4.350 -0.000 0.000 0.337 119 T C -0.126 174.635 174.700 0.101 0.000 1.139 119 T CA -0.356 61.788 62.100 0.074 0.000 0.992 119 T CB 0.155 69.061 68.868 0.063 0.000 1.043 119 T HN 0.245 nan 8.240 nan 0.000 0.498 120 L N 3.938 125.230 121.223 0.115 0.000 2.312 120 L HA 0.594 4.934 4.340 -0.000 0.000 0.281 120 L C -0.086 176.965 176.870 0.302 0.000 1.070 120 L CA -0.822 54.148 54.840 0.217 0.000 0.805 120 L CB 1.158 43.420 42.059 0.339 0.000 1.174 120 L HN 0.476 nan 8.230 nan 0.000 0.434 121 I N 3.138 123.866 120.570 0.264 0.000 2.382 121 I HA 0.679 4.849 4.170 -0.000 0.000 0.286 121 I C -0.148 176.069 176.117 0.168 0.000 1.002 121 I CA -0.168 61.280 61.300 0.247 0.000 1.135 121 I CB 1.663 39.743 38.000 0.132 0.000 1.288 121 I HN 0.717 nan 8.210 nan 0.000 0.448 122 A N 4.388 127.293 122.820 0.141 0.000 2.610 122 A HA 0.406 4.726 4.320 -0.000 0.000 0.291 122 A C -0.103 177.391 177.584 -0.149 0.000 1.086 122 A CA -0.633 51.297 52.037 -0.178 0.000 0.677 122 A CB 1.262 19.898 19.000 -0.608 0.000 1.278 122 A HN 0.649 nan 8.150 nan 0.000 0.414 123 D N 0.057 120.387 120.400 -0.117 0.000 2.350 123 D HA 0.056 4.696 4.640 -0.000 0.000 0.216 123 D C -0.196 176.038 176.300 -0.110 0.000 0.968 123 D CA 2.074 56.039 54.000 -0.057 0.000 0.894 123 D CB 0.275 41.086 40.800 0.017 0.000 0.909 123 D HN 0.621 nan 8.370 nan 0.000 0.520 124 D N -1.790 118.463 120.400 -0.246 0.000 2.766 124 D HA 0.261 4.901 4.640 -0.000 0.000 0.244 124 D C -1.851 174.225 176.300 -0.372 0.000 1.198 124 D CA -0.578 53.334 54.000 -0.146 0.000 0.739 124 D CB 0.682 41.423 40.800 -0.098 0.000 1.379 124 D HN -0.285 nan 8.370 nan 0.000 0.437 125 F N 0.555 120.523 119.950 0.030 0.000 2.613 125 F HA 0.578 5.105 4.527 -0.000 0.000 0.314 125 F C 0.446 176.262 175.800 0.027 0.000 1.075 125 F CA -0.852 57.167 58.000 0.032 0.000 0.945 125 F CB 2.118 41.132 39.000 0.023 0.000 1.310 125 F HN 0.264 nan 8.300 nan 0.000 0.467 126 S N -0.254 115.575 115.700 0.215 0.000 2.616 126 S HA 0.254 4.724 4.470 -0.000 0.000 0.277 126 S C 0.926 175.595 174.600 0.115 0.000 1.234 126 S CA -0.512 57.765 58.200 0.128 0.000 1.028 126 S CB 1.598 64.851 63.200 0.088 0.000 0.988 126 S HN 0.860 nan 8.310 nan 0.000 0.522 127 E N 2.404 122.649 120.200 0.074 0.000 2.086 127 E HA -0.236 4.114 4.350 -0.000 0.000 0.205 127 E C 1.949 178.574 176.600 0.042 0.000 1.027 127 E CA 1.823 58.252 56.400 0.049 0.000 0.830 127 E CB -1.018 28.702 29.700 0.034 0.000 0.751 127 E HN 0.942 nan 8.360 nan 0.000 0.456 128 G N 0.060 108.886 108.800 0.044 0.000 2.448 128 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.219 128 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.219 128 G C 1.577 176.506 174.900 0.048 0.000 1.127 128 G CA 0.897 46.018 45.100 0.037 0.000 0.766 128 G HN 0.439 nan 8.290 nan 0.000 0.552 129 A N 0.752 123.620 122.820 0.080 0.000 1.902 129 A HA 0.028 4.347 4.320 -0.000 0.000 0.217 129 A C 2.433 180.061 177.584 0.073 0.000 1.181 129 A CA 1.485 53.591 52.037 0.115 0.000 0.623 129 A CB -0.339 18.794 19.000 0.222 0.000 0.818 129 A HN 0.340 nan 8.150 nan 0.000 0.443 130 R N -0.539 119.979 120.500 0.030 0.000 2.064 130 R HA -0.116 4.224 4.340 -0.000 0.000 0.228 130 R C 2.175 178.456 176.300 -0.032 0.000 1.144 130 R CA 1.512 57.577 56.100 -0.058 0.000 0.932 130 R CB -0.550 29.699 30.300 -0.084 0.000 0.833 130 R HN 0.653 nan 8.270 nan 0.000 0.429 131 E N 0.652 120.844 120.200 -0.013 0.000 2.136 131 E HA -0.290 4.060 4.350 -0.000 0.000 0.208 131 E C 1.982 178.579 176.600 -0.005 0.000 1.035 131 E CA 1.798 58.193 56.400 -0.009 0.000 0.838 131 E CB -0.061 29.639 29.700 0.000 0.000 0.748 131 E HN 0.324 nan 8.360 nan 0.000 0.459 132 K N 0.154 120.556 120.400 0.003 0.000 2.031 132 K HA -0.076 4.244 4.320 -0.000 0.000 0.205 132 K C 2.291 178.894 176.600 0.004 0.000 1.049 132 K CA 1.121 57.411 56.287 0.005 0.000 0.939 132 K CB -0.128 32.380 32.500 0.013 0.000 0.717 132 K HN -0.018 nan 8.250 nan 0.000 0.438 133 V N 2.269 122.186 119.914 0.005 0.000 2.287 133 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 133 V C 2.058 178.148 176.094 -0.007 0.000 1.053 133 V CA 1.878 64.181 62.300 0.005 0.000 1.027 133 V CB -0.489 31.330 31.823 -0.007 0.000 0.646 133 V HN 0.346 nan 8.190 nan 0.000 0.447 134 E N 0.341 120.526 120.200 -0.026 0.000 2.072 134 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 134 E C 2.350 178.945 176.600 -0.010 0.000 0.985 134 E CA 1.140 57.525 56.400 -0.025 0.000 0.801 134 E CB -0.590 29.088 29.700 -0.037 0.000 0.750 134 E HN 0.640 nan 8.360 nan 0.000 0.452 135 G N 1.262 110.058 108.800 -0.008 0.000 2.517 135 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.222 135 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.222 135 G C 1.217 176.118 174.900 0.002 0.000 1.109 135 G CA 0.846 45.944 45.100 -0.003 0.000 0.746 135 G HN 0.325 nan 8.290 nan 0.000 0.576 136 A N -0.036 122.789 122.820 0.008 0.000 2.833 136 A HA 0.560 4.880 4.320 -0.000 0.000 0.293 136 A C 1.552 179.154 177.584 0.029 0.000 1.338 136 A CA 0.734 52.782 52.037 0.018 0.000 0.959 136 A CB -0.723 18.290 19.000 0.022 0.000 1.094 136 A HN 1.536 nan 8.150 nan 0.000 0.569 137 G N -0.704 108.106 108.800 0.017 0.000 2.323 137 G HA2 0.023 3.983 3.960 -0.000 0.000 0.292 137 G HA3 0.023 3.983 3.960 -0.000 0.000 0.292 137 G C 0.547 175.461 174.900 0.023 0.000 1.040 137 G CA 0.553 45.663 45.100 0.017 0.000 0.942 137 G HN 1.395 nan 8.290 nan 0.000 0.506 138 G N -1.160 107.650 108.800 0.017 0.000 2.932 138 G HA2 0.972 4.932 3.960 -0.000 0.000 0.283 138 G HA3 0.972 4.932 3.960 -0.000 0.000 0.283 138 G C -0.050 174.844 174.900 -0.010 0.000 1.336 138 G CA 0.379 45.491 45.100 0.020 0.000 1.056 138 G HN 1.616 nan 8.290 nan 0.000 0.522 139 S N -2.220 113.469 115.700 -0.018 0.000 2.632 139 S HA 0.762 5.232 4.470 -0.000 0.000 0.289 139 S C -1.463 173.072 174.600 -0.109 0.000 1.115 139 S CA -0.772 57.394 58.200 -0.056 0.000 0.889 139 S CB 2.089 65.268 63.200 -0.034 0.000 1.116 139 S HN 0.779 nan 8.310 nan 0.000 0.486 140 V N 1.262 121.057 119.914 -0.197 0.000 2.483 140 V HA 0.498 4.618 4.120 -0.000 0.000 0.297 140 V C -1.003 174.934 176.094 -0.262 0.000 1.027 140 V CA -0.433 61.625 62.300 -0.404 0.000 0.855 140 V CB 1.630 32.972 31.823 -0.803 0.000 0.995 140 V HN 1.000 nan 8.190 nan 0.000 0.424 141 E N 4.220 124.364 120.200 -0.092 0.000 2.145 141 E HA 0.376 4.726 4.350 -0.000 0.000 0.262 141 E C -1.081 175.639 176.600 0.200 0.000 0.883 141 E CA -0.856 55.569 56.400 0.042 0.000 0.748 141 E CB 2.137 31.875 29.700 0.064 0.000 1.140 141 E HN 0.400 nan 8.360 nan 0.000 0.417 142 L N 3.607 124.931 121.223 0.168 0.000 2.369 142 L HA 0.130 4.469 4.340 -0.000 0.000 0.279 142 L C 0.167 177.114 176.870 0.128 0.000 1.108 142 L CA 0.512 55.488 54.840 0.227 0.000 0.852 142 L CB 0.560 42.709 42.059 0.150 0.000 1.169 142 L HN 0.482 nan 8.230 nan 0.000 0.452 143 T N 3.593 118.217 114.554 0.115 0.000 2.663 143 T HA -0.042 4.308 4.350 -0.000 0.000 0.325 143 T C 1.060 175.785 174.700 0.041 0.000 1.059 143 T CA -0.190 61.949 62.100 0.065 0.000 1.039 143 T CB 0.294 69.190 68.868 0.046 0.000 0.996 143 T HN 0.592 nan 8.240 nan 0.000 0.539 144 D N 0.121 120.538 120.400 0.029 0.000 2.084 144 D HA -0.090 4.550 4.640 -0.000 0.000 0.194 144 D C 2.161 178.465 176.300 0.008 0.000 0.990 144 D CA 0.903 54.914 54.000 0.018 0.000 0.826 144 D CB -0.160 40.650 40.800 0.016 0.000 0.971 144 D HN 0.364 nan 8.370 nan 0.000 0.453 145 L N 0.976 122.203 121.223 0.006 0.000 2.012 145 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 145 L C 2.356 179.207 176.870 -0.032 0.000 1.073 145 L CA 1.858 56.693 54.840 -0.009 0.000 0.748 145 L CB -0.700 41.361 42.059 0.003 0.000 0.891 145 L HN 0.037 nan 8.230 nan 0.000 0.431 146 G N -0.394 108.394 108.800 -0.019 0.000 2.517 146 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.222 146 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.222 146 G C 0.832 175.719 174.900 -0.021 0.000 1.109 146 G CA 0.623 45.707 45.100 -0.026 0.000 0.746 146 G HN 0.600 nan 8.290 nan 0.000 0.576 147 E N 0.639 120.833 120.200 -0.009 0.000 2.676 147 E HA 0.133 4.483 4.350 -0.000 0.000 0.318 147 E C 0.316 176.902 176.600 -0.024 0.000 1.514 147 E CA -0.018 56.377 56.400 -0.007 0.000 1.667 147 E CB 0.012 29.713 29.700 0.002 0.000 1.336 147 E HN 0.531 nan 8.360 nan 0.000 0.492 148 E N 0.800 120.972 120.200 -0.047 0.000 2.758 148 E HA 0.105 4.455 4.350 -0.000 0.000 0.215 148 E C -0.070 176.495 176.600 -0.059 0.000 0.985 148 E CA -0.134 56.231 56.400 -0.059 0.000 1.102 148 E CB 0.706 30.349 29.700 -0.095 0.000 1.042 148 E HN 0.053 nan 8.360 nan 0.000 0.480 149 R N 2.011 122.487 120.500 -0.040 0.000 2.346 149 R HA 0.285 4.625 4.340 -0.000 0.000 0.309 149 R C -0.393 175.898 176.300 -0.015 0.000 1.119 149 R CA 0.178 56.261 56.100 -0.029 0.000 1.112 149 R CB 0.637 30.926 30.300 -0.018 0.000 1.132 149 R HN 0.127 nan 8.270 nan 0.000 0.538 150 Q N 0.000 119.791 119.800 -0.015 0.000 2.315 150 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 150 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 150 Q CB 0.000 28.734 28.738 -0.006 0.000 1.108 150 Q HN 0.000 nan 8.270 nan 0.000 0.481