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 1vqm_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 0.000 174.694 174.700 -0.009 0.000 1.109 1 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 1 T CB 0.000 68.862 68.868 -0.011 0.000 0.612 2 S N 1.379 117.074 115.700 -0.009 0.000 2.669 2 S HA 0.495 4.965 4.470 -0.000 0.000 0.270 2 S C 1.364 175.955 174.600 -0.015 0.000 1.225 2 S CA -0.766 57.428 58.200 -0.009 0.000 0.991 2 S CB 1.530 64.727 63.200 -0.005 0.000 0.987 2 S HN 0.829 nan 8.310 nan 0.000 0.552 3 K N 0.883 121.274 120.400 -0.015 0.000 2.026 3 K HA -0.118 4.202 4.320 -0.000 0.000 0.208 3 K C 2.056 178.635 176.600 -0.035 0.000 1.048 3 K CA 1.363 57.636 56.287 -0.023 0.000 0.929 3 K CB -0.321 32.171 32.500 -0.014 0.000 0.713 3 K HN 0.640 nan 8.250 nan 0.000 0.439 4 K N 0.648 121.037 120.400 -0.019 0.000 2.020 4 K HA -0.219 4.101 4.320 -0.000 0.000 0.212 4 K C 2.083 178.662 176.600 -0.036 0.000 1.050 4 K CA 1.825 58.102 56.287 -0.015 0.000 0.929 4 K CB -0.125 32.383 32.500 0.013 0.000 0.714 4 K HN -0.057 nan 8.250 nan 0.000 0.443 5 K N 1.122 121.507 120.400 -0.024 0.000 2.442 5 K HA -0.095 4.225 4.320 -0.000 0.000 0.198 5 K C 1.432 178.007 176.600 -0.042 0.000 1.044 5 K CA 1.234 57.507 56.287 -0.023 0.000 0.948 5 K CB 0.094 32.586 32.500 -0.013 0.000 0.762 5 K HN 0.059 nan 8.250 nan 0.000 0.472 6 R N -0.713 119.750 120.500 -0.061 0.000 2.312 6 R HA 0.099 4.438 4.340 -0.000 0.000 0.205 6 R C 1.224 177.451 176.300 -0.121 0.000 0.904 6 R CA 0.035 56.093 56.100 -0.070 0.000 1.052 6 R CB 0.341 30.610 30.300 -0.053 0.000 1.014 6 R HN 0.180 nan 8.270 nan 0.000 0.503 7 Q N 0.562 120.238 119.800 -0.207 0.000 2.297 7 Q HA -0.003 4.337 4.340 -0.000 0.000 0.204 7 Q C 0.399 176.186 176.000 -0.355 0.000 0.962 7 Q CA 0.746 56.291 55.803 -0.429 0.000 0.879 7 Q CB 0.039 28.231 28.738 -0.910 0.000 0.947 7 Q HN 0.066 nan 8.270 nan 0.000 0.462 8 R N 0.544 120.951 120.500 -0.154 0.000 2.458 8 R HA 0.142 4.482 4.340 -0.000 0.000 0.303 8 R C 0.925 177.212 176.300 -0.021 0.000 1.013 8 R CA 1.040 57.125 56.100 -0.026 0.000 1.026 8 R CB -0.120 30.184 30.300 0.007 0.000 0.948 8 R HN 0.485 nan 8.270 nan 0.000 0.417 9 G N 1.210 110.018 108.800 0.015 0.000 2.218 9 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.216 9 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.216 9 G C 0.794 175.698 174.900 0.007 0.000 0.994 9 G CA 0.376 45.481 45.100 0.009 0.000 0.637 9 G HN 0.598 nan 8.290 nan 0.000 0.505 10 S N 0.208 115.905 115.700 -0.005 0.000 2.496 10 S HA 0.215 4.685 4.470 -0.000 0.000 0.224 10 S C 1.613 176.247 174.600 0.056 0.000 0.996 10 S CA 1.395 59.596 58.200 0.002 0.000 0.927 10 S CB 0.223 63.393 63.200 -0.050 0.000 0.774 10 S HN 1.586 nan 8.310 nan 0.000 0.524 11 R N 0.161 120.725 120.500 0.106 0.000 1.242 11 R HA -0.271 4.069 4.340 -0.000 0.000 0.031 11 R C 1.304 177.700 176.300 0.160 0.000 0.958 11 R CA 2.562 58.726 56.100 0.106 0.000 1.982 11 R CB -2.643 27.679 30.300 0.036 0.000 0.179 11 R HN 0.657 nan 8.270 nan 0.000 0.729 12 T N -1.971 112.667 114.554 0.139 0.000 3.107 12 T HA 0.144 4.494 4.350 -0.000 0.000 0.249 12 T C 0.473 175.301 174.700 0.214 0.000 1.096 12 T CA 0.696 62.880 62.100 0.140 0.000 1.012 12 T CB -0.375 68.550 68.868 0.095 0.000 0.977 12 T HN 0.621 nan 8.240 nan 0.000 0.527 13 H N 1.188 120.269 119.070 0.018 0.000 2.594 13 H HA -0.217 4.339 4.556 -0.000 0.000 0.316 13 H C 1.536 176.877 175.328 0.021 0.000 1.107 13 H CA 0.485 56.543 56.048 0.017 0.000 1.133 13 H CB -1.615 28.157 29.762 0.018 0.000 1.459 13 H HN 0.821 nan 8.280 nan 0.000 0.411 14 G N -1.338 107.516 108.800 0.090 0.000 2.162 14 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.260 14 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.260 14 G C 1.190 176.135 174.900 0.075 0.000 0.976 14 G CA 0.527 45.665 45.100 0.063 0.000 0.655 14 G HN 0.806 nan 8.290 nan 0.000 0.533 15 G N -0.399 108.454 108.800 0.089 0.000 2.813 15 G HA2 0.524 4.484 3.960 -0.000 0.000 0.209 15 G HA3 0.524 4.484 3.960 -0.000 0.000 0.209 15 G C 1.571 176.509 174.900 0.063 0.000 1.150 15 G CA 1.565 46.713 45.100 0.080 0.000 0.785 15 G HN 2.097 nan 8.290 nan 0.000 0.535 16 G N -0.257 108.578 108.800 0.058 0.000 2.499 16 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.232 16 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.232 16 G C 0.389 175.320 174.900 0.052 0.000 1.251 16 G CA 0.246 45.375 45.100 0.049 0.000 0.917 16 G HN 1.253 nan 8.290 nan 0.000 0.580 17 S N 0.666 116.394 115.700 0.047 0.000 2.558 17 S HA 0.146 4.616 4.470 -0.000 0.000 0.291 17 S C 1.742 176.391 174.600 0.081 0.000 1.306 17 S CA 0.999 59.243 58.200 0.074 0.000 1.056 17 S CB 0.283 63.513 63.200 0.050 0.000 0.836 17 S HN 1.842 nan 8.310 nan 0.000 0.504 18 H N 3.878 122.933 119.070 -0.026 0.000 2.567 18 H HA 0.132 4.688 4.556 -0.000 0.000 0.276 18 H C 0.855 176.147 175.328 -0.060 0.000 1.016 18 H CA 1.009 57.035 56.048 -0.038 0.000 1.186 18 H CB -0.142 29.605 29.762 -0.025 0.000 1.351 18 H HN 0.700 nan 8.280 nan 0.000 0.605 19 K N 0.054 120.244 120.400 -0.351 0.000 2.404 19 K HA 0.041 4.361 4.320 -0.000 0.000 0.194 19 K C 1.230 177.669 176.600 -0.269 0.000 1.023 19 K CA -0.030 56.023 56.287 -0.391 0.000 1.094 19 K CB 0.465 32.812 32.500 -0.254 0.000 0.841 19 K HN 0.215 nan 8.250 nan 0.000 0.523 20 N N 1.473 120.018 118.700 -0.260 0.000 2.132 20 N HA -0.064 4.676 4.740 -0.000 0.000 0.187 20 N C 0.366 175.396 175.510 -0.800 0.000 1.038 20 N CA 0.940 53.727 53.050 -0.439 0.000 0.846 20 N CB -0.005 38.291 38.487 -0.317 0.000 1.012 20 N HN 0.026 nan 8.380 nan 0.000 0.429 21 R N 1.901 122.085 120.500 -0.526 0.000 2.609 21 R HA 0.179 4.519 4.340 -0.000 0.000 0.271 21 R C 0.553 176.742 176.300 -0.185 0.000 1.403 21 R CA 0.210 56.102 56.100 -0.347 0.000 1.138 21 R CB 0.392 30.623 30.300 -0.115 0.000 1.142 21 R HN 0.234 nan 8.270 nan 0.000 0.559 22 R N 0.064 120.470 120.500 -0.156 0.000 2.845 22 R HA 0.399 4.739 4.340 -0.000 0.000 0.112 22 R C 0.993 177.290 176.300 -0.005 0.000 1.012 22 R CA -0.591 55.464 56.100 -0.075 0.000 0.744 22 R CB -0.136 30.111 30.300 -0.089 0.000 0.926 22 R HN 0.449 nan 8.270 nan 0.000 0.376 23 G N -0.319 108.484 108.800 0.005 0.000 2.485 23 G HA2 0.255 4.215 3.960 -0.000 0.000 0.260 23 G HA3 0.255 4.215 3.960 -0.000 0.000 0.260 23 G C 0.670 175.605 174.900 0.058 0.000 1.459 23 G CA 0.278 45.393 45.100 0.026 0.000 1.060 23 G HN 0.511 nan 8.290 nan 0.000 0.546 24 A N -0.969 121.880 122.820 0.048 0.000 2.178 24 A HA 0.138 4.458 4.320 -0.000 0.000 0.218 24 A C 2.436 180.061 177.584 0.067 0.000 1.157 24 A CA 1.903 53.973 52.037 0.056 0.000 0.689 24 A CB -0.815 18.210 19.000 0.041 0.000 0.787 24 A HN 0.951 nan 8.150 nan 0.000 0.465 25 G N -1.242 107.597 108.800 0.064 0.000 2.432 25 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.219 25 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.219 25 G C 1.422 176.387 174.900 0.109 0.000 1.135 25 G CA 1.238 46.375 45.100 0.061 0.000 0.767 25 G HN 0.713 nan 8.290 nan 0.000 0.550 26 H N 0.720 119.792 119.070 0.004 0.000 2.545 26 H HA 0.145 4.701 4.556 -0.000 0.000 0.282 26 H C 2.149 177.490 175.328 0.021 0.000 1.020 26 H CA 0.718 56.770 56.048 0.007 0.000 1.243 26 H CB 0.123 29.885 29.762 -0.000 0.000 1.377 26 H HN 0.328 nan 8.280 nan 0.000 0.581 27 R N -1.280 119.232 120.500 0.019 0.000 2.472 27 R HA 0.237 4.577 4.340 -0.000 0.000 0.279 27 R C 0.846 177.173 176.300 0.044 0.000 0.953 27 R CA 0.389 56.473 56.100 -0.026 0.000 1.088 27 R CB 0.705 31.004 30.300 -0.001 0.000 1.197 27 R HN 0.305 nan 8.270 nan 0.000 0.536 28 G N 1.292 110.142 108.800 0.082 0.000 2.198 28 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.260 28 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.260 28 G C 0.402 175.437 174.900 0.226 0.000 1.025 28 G CA 0.235 45.443 45.100 0.179 0.000 0.769 28 G HN 0.780 nan 8.290 nan 0.000 0.507 29 G N -1.991 106.879 108.800 0.116 0.000 2.587 29 G HA2 0.250 4.210 3.960 -0.000 0.000 0.686 29 G HA3 0.250 4.210 3.960 -0.000 0.000 0.686 29 G C -0.348 174.591 174.900 0.065 0.000 1.236 29 G CA -0.133 45.025 45.100 0.096 0.000 0.820 29 G HN 0.862 nan 8.290 nan 0.000 0.645 30 R N 0.599 121.128 120.500 0.047 0.000 2.490 30 R HA 0.565 4.905 4.340 -0.000 0.000 0.278 30 R C 1.460 177.777 176.300 0.029 0.000 1.069 30 R CA 0.818 56.938 56.100 0.034 0.000 1.080 30 R CB 0.916 31.232 30.300 0.028 0.000 1.030 30 R HN 2.320 nan 8.270 nan 0.000 0.491 31 G N 2.237 111.053 108.800 0.026 0.000 2.611 31 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.301 31 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.301 31 G C -0.172 174.746 174.900 0.031 0.000 1.233 31 G CA 0.308 45.424 45.100 0.026 0.000 0.993 31 G HN 0.693 nan 8.290 nan 0.000 0.553 32 D N 2.474 122.895 120.400 0.034 0.000 2.519 32 D HA 0.459 5.099 4.640 -0.000 0.000 0.238 32 D C 1.196 177.475 176.300 -0.035 0.000 1.192 32 D CA 0.820 54.842 54.000 0.036 0.000 0.835 32 D CB -0.386 40.459 40.800 0.076 0.000 0.975 32 D HN 0.834 nan 8.370 nan 0.000 0.490 33 A N -0.375 122.434 122.820 -0.017 0.000 2.511 33 A HA 0.427 4.747 4.320 -0.000 0.000 0.242 33 A C 1.574 179.080 177.584 -0.131 0.000 1.069 33 A CA 0.617 52.642 52.037 -0.021 0.000 0.763 33 A CB 0.206 19.237 19.000 0.052 0.000 1.001 33 A HN 0.404 nan 8.150 nan 0.000 0.498 34 G N 2.101 110.806 108.800 -0.158 0.000 2.148 34 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.254 34 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.254 34 G C 0.742 175.422 174.900 -0.367 0.000 0.981 34 G CA 0.835 45.694 45.100 -0.402 0.000 0.670 34 G HN 1.531 nan 8.290 nan 0.000 0.528 35 R N 0.876 121.172 120.500 -0.339 0.000 2.377 35 R HA 0.110 4.450 4.340 -0.000 0.000 0.207 35 R C 1.405 177.535 176.300 -0.284 0.000 1.075 35 R CA 1.920 57.707 56.100 -0.522 0.000 1.035 35 R CB -0.252 29.453 30.300 -0.992 0.000 0.857 35 R HN 0.490 nan 8.270 nan 0.000 0.475 36 D N -2.058 118.251 120.400 -0.151 0.000 2.520 36 D HA 0.119 4.759 4.640 -0.000 0.000 0.223 36 D C 0.413 176.696 176.300 -0.029 0.000 1.186 36 D CA -0.237 53.722 54.000 -0.069 0.000 0.821 36 D CB 0.338 41.093 40.800 -0.075 0.000 1.072 36 D HN -0.052 nan 8.370 nan 0.000 0.518 37 K N 0.532 120.930 120.400 -0.003 0.000 4.450 37 K HA 0.137 4.457 4.320 -0.000 0.000 0.247 37 K C 1.897 178.607 176.600 0.183 0.000 1.242 37 K CA 0.264 56.602 56.287 0.087 0.000 1.820 37 K CB -0.979 31.620 32.500 0.164 0.000 2.701 37 K HN 0.092 nan 8.250 nan 0.000 0.569 38 H N 1.467 120.595 119.070 0.096 0.000 2.491 38 H HA 0.113 4.668 4.556 -0.000 0.000 0.290 38 H C -0.226 175.169 175.328 0.111 0.000 1.050 38 H CA 0.956 57.072 56.048 0.115 0.000 1.309 38 H CB 0.144 29.948 29.762 0.071 0.000 1.392 38 H HN 0.336 nan 8.280 nan 0.000 0.554 39 E N 0.852 120.919 120.200 -0.223 0.000 2.989 39 E HA 0.104 4.454 4.350 -0.000 0.000 0.207 39 E C 0.386 176.896 176.600 -0.149 0.000 0.989 39 E CA -0.476 55.835 56.400 -0.148 0.000 1.186 39 E CB -0.088 29.496 29.700 -0.193 0.000 1.141 39 E HN 0.442 nan 8.360 nan 0.000 0.454 40 F N 0.195 120.013 119.950 -0.220 0.000 2.216 40 F HA -0.056 4.471 4.527 -0.000 0.000 0.300 40 F C 1.069 176.797 175.800 -0.119 0.000 1.085 40 F CA 0.359 58.227 58.000 -0.219 0.000 1.326 40 F CB -0.641 38.200 39.000 -0.264 0.000 1.027 40 F HN 0.019 nan 8.300 nan 0.000 0.497 41 H N 2.735 121.282 119.070 -0.872 0.000 3.140 41 H HA -0.074 4.482 4.556 -0.000 0.000 0.316 41 H C 0.660 175.897 175.328 -0.152 0.000 0.986 41 H CA 0.977 56.677 56.048 -0.580 0.000 1.397 41 H CB -0.369 29.049 29.762 -0.574 0.000 1.377 41 H HN 0.534 nan 8.280 nan 0.000 0.585 42 N N -0.022 118.706 118.700 0.047 0.000 2.815 42 N HA -0.249 4.491 4.740 -0.000 0.000 0.247 42 N C -0.378 175.143 175.510 0.017 0.000 1.030 42 N CA 0.577 53.645 53.050 0.030 0.000 0.881 42 N CB -1.073 37.409 38.487 -0.009 0.000 1.134 42 N HN 0.656 nan 8.380 nan 0.000 0.582 43 H N 1.154 120.231 119.070 0.011 0.000 2.511 43 H HA 0.215 4.771 4.556 -0.000 0.000 0.346 43 H C 0.048 175.393 175.328 0.027 0.000 1.128 43 H CA -0.264 55.792 56.048 0.013 0.000 1.342 43 H CB 0.730 30.500 29.762 0.014 0.000 1.470 43 H HN 0.011 nan 8.280 nan 0.000 0.546 44 E N 4.569 124.826 120.200 0.096 0.000 2.413 44 E HA 0.017 4.367 4.350 -0.000 0.000 0.263 44 E C -1.993 174.685 176.600 0.130 0.000 1.015 44 E CA -1.290 55.162 56.400 0.086 0.000 0.916 44 E CB 0.359 30.090 29.700 0.051 0.000 0.947 44 E HN 0.548 nan 8.360 nan 0.000 0.440 45 P HA 0.112 nan 4.420 nan 0.000 0.274 45 P C -0.059 177.271 177.300 0.049 0.000 1.246 45 P CA -0.219 62.920 63.100 0.065 0.000 0.795 45 P CB 0.715 32.441 31.700 0.044 0.000 1.006 46 L N 0.124 121.363 121.223 0.026 0.000 2.453 46 L HA 0.601 4.941 4.340 -0.000 0.000 0.261 46 L C 1.200 178.078 176.870 0.013 0.000 1.179 46 L CA 0.434 55.283 54.840 0.015 0.000 0.813 46 L CB -0.219 41.837 42.059 -0.004 0.000 1.110 46 L HN 0.813 nan 8.230 nan 0.000 0.466 47 G N 0.873 109.680 108.800 0.013 0.000 2.406 47 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.680 47 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.680 47 G C -1.397 173.513 174.900 0.017 0.000 1.338 47 G CA -0.955 44.152 45.100 0.013 0.000 0.941 47 G HN 0.474 nan 8.290 nan 0.000 0.633 48 K N -0.513 119.898 120.400 0.019 0.000 2.090 48 K HA 0.806 5.126 4.320 -0.000 0.000 0.249 48 K C -0.078 176.539 176.600 0.028 0.000 0.995 48 K CA -0.477 55.825 56.287 0.024 0.000 0.914 48 K CB 1.749 34.265 32.500 0.027 0.000 1.057 48 K HN 0.694 nan 8.250 nan 0.000 0.462 49 S N -0.110 115.611 115.700 0.035 0.000 2.584 49 S HA 0.509 4.979 4.470 -0.000 0.000 0.280 49 S C -0.440 174.194 174.600 0.056 0.000 1.162 49 S CA 0.206 58.430 58.200 0.040 0.000 0.951 49 S CB 0.781 63.997 63.200 0.027 0.000 1.108 49 S HN 0.998 nan 8.310 nan 0.000 0.464 50 G N 3.466 112.321 108.800 0.092 0.000 2.641 50 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.254 50 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.254 50 G C -0.491 174.553 174.900 0.238 0.000 1.315 50 G CA 0.624 45.821 45.100 0.160 0.000 0.907 50 G HN 1.948 nan 8.290 nan 0.000 0.572 51 F N -2.311 117.640 119.950 0.002 0.000 2.754 51 F HA 0.910 5.437 4.527 -0.000 0.000 0.320 51 F C -0.619 175.182 175.800 0.002 0.000 1.156 51 F CA -1.399 56.602 58.000 0.002 0.000 0.950 51 F CB 1.438 40.439 39.000 0.002 0.000 1.388 51 F HN 0.596 nan 8.300 nan 0.000 0.485 52 K N 1.358 121.674 120.400 -0.140 0.000 2.427 52 K HA 0.493 4.813 4.320 -0.000 0.000 0.252 52 K C -1.245 175.331 176.600 -0.039 0.000 0.931 52 K CA -0.962 55.177 56.287 -0.247 0.000 0.793 52 K CB 2.858 35.302 32.500 -0.093 0.000 1.211 52 K HN 0.600 nan 8.250 nan 0.000 0.426 53 R N 2.095 122.536 120.500 -0.097 0.000 2.500 53 R HA 0.279 4.619 4.340 -0.000 0.000 0.275 53 R C -2.196 174.126 176.300 0.036 0.000 1.051 53 R CA -1.822 54.322 56.100 0.073 0.000 1.088 53 R CB 0.220 30.559 30.300 0.065 0.000 1.063 53 R HN 0.383 nan 8.270 nan 0.000 0.511 54 P HA -0.068 nan 4.420 nan 0.000 0.265 54 P C -0.323 176.986 177.300 0.014 0.000 1.193 54 P CA 0.272 63.391 63.100 0.032 0.000 0.765 54 P CB 0.636 32.357 31.700 0.036 0.000 0.823 55 Q N 2.361 122.163 119.800 0.004 0.000 2.248 55 Q HA -0.201 4.139 4.340 -0.000 0.000 0.208 55 Q C 1.530 177.529 176.000 -0.002 0.000 0.984 55 Q CA 1.645 57.445 55.803 -0.005 0.000 0.875 55 Q CB -0.316 28.417 28.738 -0.009 0.000 0.910 55 Q HN 0.625 nan 8.270 nan 0.000 0.433 56 K N -0.398 120.005 120.400 0.005 0.000 2.458 56 K HA 0.112 4.432 4.320 -0.000 0.000 0.194 56 K C 0.828 177.436 176.600 0.013 0.000 1.024 56 K CA 0.273 56.564 56.287 0.007 0.000 1.108 56 K CB 0.656 33.161 32.500 0.008 0.000 0.846 56 K HN -0.049 nan 8.250 nan 0.000 0.518 57 V N 0.985 120.908 119.914 0.017 0.000 3.427 57 V HA 0.085 4.205 4.120 -0.000 0.000 0.305 57 V C -0.002 176.106 176.094 0.023 0.000 1.412 57 V CA -0.166 62.149 62.300 0.025 0.000 1.086 57 V CB -0.036 31.808 31.823 0.035 0.000 0.964 57 V HN 0.291 nan 8.190 nan 0.000 0.439 58 Q N 0.916 120.721 119.800 0.010 0.000 2.256 58 Q HA 0.476 4.816 4.340 -0.000 0.000 0.257 58 Q C -0.574 175.422 176.000 -0.005 0.000 0.936 58 Q CA -0.155 55.648 55.803 -0.001 0.000 0.903 58 Q CB 1.971 30.698 28.738 -0.018 0.000 1.263 58 Q HN 0.502 nan 8.270 nan 0.000 0.440 59 E N 1.786 121.984 120.200 -0.004 0.000 2.166 59 E HA 0.170 4.520 4.350 -0.000 0.000 0.275 59 E C -0.998 175.549 176.600 -0.089 0.000 0.941 59 E CA -0.390 55.997 56.400 -0.021 0.000 0.784 59 E CB 1.568 31.299 29.700 0.051 0.000 1.115 59 E HN 0.377 nan 8.360 nan 0.000 0.399 60 E N 2.753 122.868 120.200 -0.143 0.000 2.149 60 E HA 0.423 4.773 4.350 -0.000 0.000 0.255 60 E C -1.364 175.046 176.600 -0.318 0.000 0.888 60 E CA -0.661 55.632 56.400 -0.179 0.000 0.742 60 E CB 0.910 30.537 29.700 -0.121 0.000 1.164 60 E HN 0.566 nan 8.360 nan 0.000 0.422 61 A N 3.225 125.780 122.820 -0.441 0.000 2.327 61 A HA 0.654 4.974 4.320 -0.000 0.000 0.283 61 A C -0.117 177.269 177.584 -0.330 0.000 1.127 61 A CA -0.203 51.430 52.037 -0.673 0.000 0.810 61 A CB 1.080 19.531 19.000 -0.914 0.000 1.066 61 A HN 0.670 nan 8.150 nan 0.000 0.492 62 A N 2.296 124.956 122.820 -0.267 0.000 2.269 62 A HA 0.609 4.929 4.320 -0.000 0.000 0.302 62 A C 0.653 178.175 177.584 -0.104 0.000 1.266 62 A CA 0.231 52.183 52.037 -0.142 0.000 0.894 62 A CB -0.337 18.601 19.000 -0.105 0.000 1.147 62 A HN 1.371 nan 8.150 nan 0.000 0.537 63 T N 0.171 114.678 114.554 -0.078 0.000 2.948 63 T HA 0.789 5.139 4.350 -0.000 0.000 0.285 63 T C -0.258 174.418 174.700 -0.040 0.000 1.019 63 T CA -0.712 61.357 62.100 -0.052 0.000 1.013 63 T CB 1.304 70.148 68.868 -0.039 0.000 1.117 63 T HN 0.945 nan 8.240 nan 0.000 0.533 64 I N 0.079 120.631 120.570 -0.030 0.000 2.785 64 I HA 0.328 4.498 4.170 -0.000 0.000 0.293 64 I C -1.824 174.291 176.117 -0.003 0.000 1.446 64 I CA -0.783 60.506 61.300 -0.018 0.000 1.028 64 I CB 2.186 40.174 38.000 -0.021 0.000 1.349 64 I HN 0.682 nan 8.210 nan 0.000 0.438 65 D N 5.764 126.166 120.400 0.004 0.000 2.175 65 D HA 0.218 4.857 4.640 -0.000 0.000 0.248 65 D C 1.359 177.674 176.300 0.025 0.000 1.047 65 D CA -0.188 53.822 54.000 0.017 0.000 0.883 65 D CB 2.479 43.286 40.800 0.012 0.000 1.180 65 D HN 0.472 nan 8.370 nan 0.000 0.438 66 V N 2.189 122.128 119.914 0.042 0.000 2.370 66 V HA -0.318 3.801 4.120 -0.000 0.000 0.252 66 V C 2.303 178.416 176.094 0.032 0.000 1.068 66 V CA 1.955 64.285 62.300 0.050 0.000 1.061 66 V CB -0.783 31.075 31.823 0.059 0.000 0.656 66 V HN 0.633 nan 8.190 nan 0.000 0.455 67 R N 0.755 121.268 120.500 0.022 0.000 2.133 67 R HA -0.276 4.064 4.340 -0.000 0.000 0.247 67 R C 2.449 178.755 176.300 0.009 0.000 1.151 67 R CA 2.351 58.459 56.100 0.013 0.000 0.971 67 R CB -0.461 29.844 30.300 0.008 0.000 0.866 67 R HN 0.787 nan 8.270 nan 0.000 0.447 68 E N 0.206 120.410 120.200 0.006 0.000 2.072 68 E HA -0.139 4.211 4.350 -0.000 0.000 0.190 68 E C 2.063 178.659 176.600 -0.006 0.000 0.982 68 E CA 1.221 57.620 56.400 -0.002 0.000 0.803 68 E CB -0.026 29.671 29.700 -0.005 0.000 0.755 68 E HN 0.468 nan 8.360 nan 0.000 0.453 69 I N 0.985 121.554 120.570 -0.000 0.000 2.202 69 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 69 I C 2.276 178.378 176.117 -0.025 0.000 1.091 69 I CA 1.526 62.820 61.300 -0.011 0.000 1.368 69 I CB -0.292 37.716 38.000 0.012 0.000 1.058 69 I HN 0.137 nan 8.210 nan 0.000 0.410 70 D N 0.891 121.300 120.400 0.014 0.000 2.117 70 D HA -0.203 4.437 4.640 -0.000 0.000 0.197 70 D C 2.058 178.396 176.300 0.064 0.000 0.987 70 D CA 1.245 55.284 54.000 0.064 0.000 0.829 70 D CB 0.069 40.922 40.800 0.087 0.000 0.961 70 D HN 0.285 nan 8.370 nan 0.000 0.460 71 E N -0.561 119.655 120.200 0.028 0.000 2.265 71 E HA -0.081 4.269 4.350 -0.000 0.000 0.196 71 E C 0.598 177.192 176.600 -0.011 0.000 0.996 71 E CA 0.541 56.954 56.400 0.022 0.000 0.832 71 E CB 0.022 29.727 29.700 0.008 0.000 0.756 71 E HN 0.374 nan 8.360 nan 0.000 0.491 72 N N 0.554 119.224 118.700 -0.050 0.000 2.275 72 N HA 0.014 4.754 4.740 -0.000 0.000 0.236 72 N C 1.516 176.930 175.510 -0.160 0.000 1.154 72 N CA 0.174 53.177 53.050 -0.079 0.000 0.866 72 N CB 1.108 39.562 38.487 -0.056 0.000 1.093 72 N HN 0.034 nan 8.380 nan 0.000 0.515 73 V N -0.047 119.704 119.914 -0.273 0.000 2.219 73 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 73 V C 2.741 178.552 176.094 -0.471 0.000 1.053 73 V CA 2.502 64.461 62.300 -0.568 0.000 1.009 73 V CB -1.905 29.285 31.823 -1.055 0.000 0.636 73 V HN 0.325 nan 8.190 nan 0.000 0.445 74 T N 0.170 114.525 114.554 -0.331 0.000 2.665 74 T HA -0.242 4.108 4.350 -0.000 0.000 0.268 74 T C 1.957 176.621 174.700 -0.059 0.000 1.035 74 T CA 2.348 64.382 62.100 -0.110 0.000 1.151 74 T CB -1.041 67.804 68.868 -0.037 0.000 0.862 74 T HN 0.484 nan 8.240 nan 0.000 0.438 75 L N 0.264 121.446 121.223 -0.069 0.000 2.187 75 L HA 0.108 4.448 4.340 -0.000 0.000 0.213 75 L C 1.800 178.647 176.870 -0.038 0.000 1.100 75 L CA 0.879 55.695 54.840 -0.040 0.000 0.765 75 L CB -0.701 41.335 42.059 -0.038 0.000 0.904 75 L HN 0.288 nan 8.230 nan 0.000 0.437 76 L N 0.616 121.799 121.223 -0.067 0.000 2.873 76 L HA 0.147 4.487 4.340 -0.000 0.000 0.236 76 L C 1.834 178.699 176.870 -0.009 0.000 1.375 76 L CA -0.472 54.339 54.840 -0.047 0.000 1.239 76 L CB -0.108 41.904 42.059 -0.077 0.000 1.603 76 L HN 0.111 nan 8.230 nan 0.000 0.430 77 A N 0.537 123.365 122.820 0.014 0.000 2.121 77 A HA -0.045 4.275 4.320 -0.000 0.000 0.218 77 A C 2.174 179.785 177.584 0.046 0.000 1.154 77 A CA 1.270 53.337 52.037 0.051 0.000 0.679 77 A CB -0.094 18.931 19.000 0.042 0.000 0.795 77 A HN 0.540 nan 8.150 nan 0.000 0.458 78 A N -0.378 122.459 122.820 0.027 0.000 2.265 78 A HA 0.242 4.561 4.320 -0.000 0.000 0.213 78 A C -0.213 177.390 177.584 0.031 0.000 1.255 78 A CA 0.201 52.252 52.037 0.024 0.000 0.862 78 A CB -0.171 18.837 19.000 0.014 0.000 0.852 78 A HN 0.376 nan 8.150 nan 0.000 0.484 79 D N 0.308 120.737 120.400 0.048 0.000 2.936 79 D HA 0.260 4.900 4.640 -0.000 0.000 0.238 79 D C -1.350 175.011 176.300 0.101 0.000 1.248 79 D CA -0.466 53.570 54.000 0.060 0.000 0.903 79 D CB 1.133 41.961 40.800 0.046 0.000 1.544 79 D HN 0.124 nan 8.370 nan 0.000 0.543 80 D N 0.130 120.579 120.400 0.081 0.000 3.071 80 D HA -0.085 4.555 4.640 -0.000 0.000 0.167 80 D C -0.143 176.224 176.300 0.112 0.000 1.021 80 D CA 1.040 55.086 54.000 0.077 0.000 0.667 80 D CB 0.583 41.420 40.800 0.062 0.000 1.080 80 D HN -0.028 nan 8.370 nan 0.000 0.481 81 V N 1.560 121.484 119.914 0.016 0.000 2.383 81 V HA 0.532 4.652 4.120 -0.000 0.000 0.261 81 V C 0.630 176.624 176.094 -0.167 0.000 0.987 81 V CA -0.465 61.754 62.300 -0.136 0.000 0.853 81 V CB 0.725 32.452 31.823 -0.160 0.000 1.095 81 V HN 0.735 nan 8.190 nan 0.000 0.461 82 A N 2.892 125.636 122.820 -0.126 0.000 2.445 82 A HA 0.611 4.931 4.320 -0.000 0.000 0.270 82 A C 0.817 178.321 177.584 -0.133 0.000 1.495 82 A CA -0.187 51.794 52.037 -0.095 0.000 0.840 82 A CB 0.130 19.106 19.000 -0.039 0.000 1.472 82 A HN 0.839 nan 8.150 nan 0.000 0.541 90 R N 1.802 122.418 120.500 0.194 0.000 2.239 90 R HA 0.733 5.073 4.340 -0.000 0.000 0.332 90 R C -1.978 174.391 176.300 0.116 0.000 0.988 90 R CA -0.417 55.755 56.100 0.120 0.000 0.859 90 R CB 1.390 31.733 30.300 0.072 0.000 1.148 90 R HN 0.628 nan 8.270 nan 0.000 0.482 91 V N 4.570 124.547 119.914 0.105 0.000 2.487 91 V HA 0.262 4.382 4.120 -0.000 0.000 0.298 91 V C -1.024 175.116 176.094 0.077 0.000 1.028 91 V CA -0.796 61.551 62.300 0.078 0.000 0.860 91 V CB 1.828 33.684 31.823 0.054 0.000 0.991 91 V HN 0.747 nan 8.190 nan 0.000 0.427 92 D N 5.243 125.679 120.400 0.060 0.000 2.393 92 D HA 0.174 4.814 4.640 -0.000 0.000 0.232 92 D C 1.173 177.497 176.300 0.041 0.000 1.192 92 D CA 0.008 54.042 54.000 0.057 0.000 0.882 92 D CB 1.795 42.621 40.800 0.044 0.000 1.038 92 D HN 0.416 nan 8.370 nan 0.000 0.499 93 V N 5.489 125.429 119.914 0.043 0.000 2.380 93 V HA -0.295 3.825 4.120 -0.000 0.000 0.251 93 V C 2.456 178.550 176.094 -0.000 0.000 1.063 93 V CA 1.669 63.978 62.300 0.015 0.000 1.055 93 V CB -0.580 31.237 31.823 -0.009 0.000 0.657 93 V HN 0.570 nan 8.190 nan 0.000 0.455 94 R N 0.351 120.852 120.500 0.002 0.000 2.170 94 R HA -0.160 4.180 4.340 -0.000 0.000 0.242 94 R C 1.603 177.904 176.300 0.001 0.000 1.145 94 R CA 1.576 57.675 56.100 -0.000 0.000 0.984 94 R CB -0.340 29.965 30.300 0.008 0.000 0.869 94 R HN 0.615 nan 8.270 nan 0.000 0.455 95 D N -0.574 119.830 120.400 0.006 0.000 2.339 95 D HA 0.011 4.651 4.640 -0.000 0.000 0.217 95 D C 1.305 177.605 176.300 0.000 0.000 1.050 95 D CA 0.474 54.477 54.000 0.005 0.000 0.856 95 D CB 0.702 41.509 40.800 0.011 0.000 0.922 95 D HN 0.082 nan 8.370 nan 0.000 0.518 96 V N 0.129 120.041 119.914 -0.002 0.000 2.908 96 V HA 0.020 4.139 4.120 -0.000 0.000 0.240 96 V C 1.145 177.231 176.094 -0.013 0.000 1.117 96 V CA 0.212 62.507 62.300 -0.008 0.000 1.133 96 V CB 0.484 32.303 31.823 -0.007 0.000 0.857 96 V HN -0.104 nan 8.190 nan 0.000 0.478 97 V N 2.182 122.087 119.914 -0.016 0.000 2.585 97 V HA 0.063 4.183 4.120 -0.000 0.000 0.296 97 V C 0.413 176.494 176.094 -0.022 0.000 1.035 97 V CA 0.023 62.310 62.300 -0.022 0.000 1.084 97 V CB 0.274 32.079 31.823 -0.029 0.000 0.953 97 V HN 0.494 nan 8.190 nan 0.000 0.483 98 E N 3.117 123.303 120.200 -0.023 0.000 2.318 98 E HA 0.334 4.684 4.350 -0.000 0.000 0.265 98 E C 0.345 176.928 176.600 -0.028 0.000 1.069 98 E CA -0.379 56.008 56.400 -0.022 0.000 0.893 98 E CB 0.560 30.247 29.700 -0.021 0.000 1.076 98 E HN 0.757 nan 8.360 nan 0.000 0.414 99 E N -0.780 119.404 120.200 -0.027 0.000 3.170 99 E HA -0.291 4.059 4.350 -0.000 0.000 0.284 99 E C 0.246 176.823 176.600 -0.039 0.000 0.967 99 E CA 0.472 56.853 56.400 -0.033 0.000 0.919 99 E CB -1.481 28.197 29.700 -0.037 0.000 1.469 99 E HN 0.536 nan 8.360 nan 0.000 0.444 100 A N 0.196 122.995 122.820 -0.034 0.000 2.276 100 A HA -0.028 4.292 4.320 -0.000 0.000 0.212 100 A C 1.364 178.932 177.584 -0.027 0.000 1.230 100 A CA 0.560 52.575 52.037 -0.035 0.000 0.844 100 A CB 0.169 19.153 19.000 -0.027 0.000 0.860 100 A HN 0.258 nan 8.150 nan 0.000 0.486 101 D N 0.357 120.742 120.400 -0.025 0.000 2.369 101 D HA -0.075 4.565 4.640 -0.000 0.000 0.231 101 D C 0.324 176.611 176.300 -0.023 0.000 0.967 101 D CA 0.851 54.840 54.000 -0.018 0.000 0.905 101 D CB -0.315 40.476 40.800 -0.015 0.000 1.044 101 D HN 0.637 nan 8.370 nan 0.000 0.487 102 D N 1.138 121.521 120.400 -0.030 0.000 2.413 102 D HA 0.237 4.877 4.640 -0.000 0.000 0.237 102 D C 0.107 176.377 176.300 -0.050 0.000 1.171 102 D CA -0.109 53.871 54.000 -0.033 0.000 0.839 102 D CB 0.271 41.052 40.800 -0.031 0.000 0.950 102 D HN -0.045 nan 8.370 nan 0.000 0.499 103 A N 0.171 122.956 122.820 -0.059 0.000 2.374 103 A HA 0.315 4.635 4.320 -0.000 0.000 0.317 103 A C 0.549 178.082 177.584 -0.086 0.000 1.094 103 A CA -0.700 51.278 52.037 -0.100 0.000 0.765 103 A CB 1.629 20.552 19.000 -0.129 0.000 1.268 103 A HN -0.161 nan 8.150 nan 0.000 0.438 104 D N -0.433 119.894 120.400 -0.123 0.000 2.219 104 D HA 0.064 4.704 4.640 -0.000 0.000 0.205 104 D C -0.189 176.171 176.300 0.100 0.000 0.970 104 D CA 2.321 56.309 54.000 -0.020 0.000 0.851 104 D CB -0.036 40.775 40.800 0.018 0.000 0.943 104 D HN 0.621 nan 8.370 nan 0.000 0.488 105 Y N -3.545 116.736 120.300 -0.032 0.000 2.774 105 Y HA 0.432 4.982 4.550 -0.000 0.000 0.346 105 Y C -1.549 174.315 175.900 -0.059 0.000 1.222 105 Y CA -1.391 56.683 58.100 -0.043 0.000 1.088 105 Y CB 0.739 39.174 38.460 -0.042 0.000 1.354 105 Y HN -0.368 nan 8.280 nan 0.000 0.455 106 V N 2.287 122.321 119.914 0.200 0.000 2.398 106 V HA 0.537 4.657 4.120 -0.000 0.000 0.286 106 V C -0.511 175.620 176.094 0.062 0.000 1.026 106 V CA -0.801 61.533 62.300 0.057 0.000 0.868 106 V CB 1.339 33.153 31.823 -0.015 0.000 0.982 106 V HN 0.733 nan 8.190 nan 0.000 0.443 107 K N 3.661 124.067 120.400 0.009 0.000 2.345 107 K HA 0.695 5.015 4.320 -0.000 0.000 0.255 107 K C -1.503 175.019 176.600 -0.130 0.000 0.934 107 K CA -0.559 55.693 56.287 -0.058 0.000 0.801 107 K CB 2.185 34.743 32.500 0.097 0.000 1.137 107 K HN 0.465 nan 8.250 nan 0.000 0.424 108 V N 5.974 125.734 119.914 -0.257 0.000 2.407 108 V HA 0.323 4.443 4.120 -0.000 0.000 0.278 108 V C 0.018 176.118 176.094 0.010 0.000 1.037 108 V CA -0.659 61.572 62.300 -0.115 0.000 0.900 108 V CB 1.009 32.779 31.823 -0.090 0.000 0.983 108 V HN 0.689 nan 8.190 nan 0.000 0.459 109 L N 3.561 124.802 121.223 0.030 0.000 2.344 109 L HA 0.636 4.976 4.340 -0.000 0.000 0.272 109 L C 1.093 178.000 176.870 0.061 0.000 1.035 109 L CA -0.517 54.351 54.840 0.046 0.000 0.807 109 L CB 1.497 43.571 42.059 0.024 0.000 1.237 109 L HN 0.729 nan 8.230 nan 0.000 0.442 110 G N 1.198 110.034 108.800 0.060 0.000 4.178 110 G HA2 0.481 4.441 3.960 -0.000 0.000 0.287 110 G HA3 0.481 4.441 3.960 -0.000 0.000 0.287 110 G C -0.007 174.913 174.900 0.034 0.000 1.293 110 G CA -0.100 45.032 45.100 0.054 0.000 1.393 110 G HN 0.613 nan 8.290 nan 0.000 0.623 111 A N 0.453 123.290 122.820 0.027 0.000 2.274 111 A HA 0.910 5.230 4.320 -0.000 0.000 0.309 111 A C 0.898 178.490 177.584 0.014 0.000 1.226 111 A CA 0.350 52.397 52.037 0.017 0.000 0.853 111 A CB 0.539 19.547 19.000 0.012 0.000 1.146 111 A HN 1.928 nan 8.150 nan 0.000 0.518 112 G N 1.639 110.445 108.800 0.010 0.000 2.500 112 G HA2 0.007 3.967 3.960 -0.000 0.000 0.209 112 G HA3 0.007 3.967 3.960 -0.000 0.000 0.209 112 G C -0.653 174.249 174.900 0.003 0.000 1.283 112 G CA -0.279 44.825 45.100 0.005 0.000 0.960 112 G HN 0.992 nan 8.290 nan 0.000 0.528 113 Q N -1.529 118.269 119.800 -0.004 0.000 2.297 113 Q HA 0.693 5.033 4.340 -0.000 0.000 0.269 113 Q C -0.720 175.271 176.000 -0.015 0.000 1.051 113 Q CA -0.991 54.804 55.803 -0.012 0.000 0.869 113 Q CB 2.849 31.571 28.738 -0.026 0.000 1.346 113 Q HN 0.657 nan 8.270 nan 0.000 0.457 114 V N 1.970 121.871 119.914 -0.021 0.000 2.327 114 V HA 0.268 4.388 4.120 -0.000 0.000 0.272 114 V C 0.024 176.073 176.094 -0.076 0.000 1.019 114 V CA -0.515 61.774 62.300 -0.018 0.000 0.814 114 V CB 0.792 32.627 31.823 0.022 0.000 1.040 114 V HN 0.684 nan 8.190 nan 0.000 0.440 115 R N 2.169 122.543 120.500 -0.209 0.000 2.346 115 R HA 0.261 4.601 4.340 -0.000 0.000 0.225 115 R C 0.063 176.042 176.300 -0.535 0.000 0.987 115 R CA 0.189 56.077 56.100 -0.353 0.000 1.106 115 R CB -0.082 29.968 30.300 -0.418 0.000 1.090 115 R HN 0.670 nan 8.270 nan 0.000 0.502 116 H N 0.150 119.248 119.070 0.048 0.000 2.977 116 H HA 0.163 4.719 4.556 -0.000 0.000 0.350 116 H C -0.601 174.783 175.328 0.093 0.000 1.238 116 H CA -1.074 55.030 56.048 0.094 0.000 1.124 116 H CB 1.273 31.108 29.762 0.121 0.000 1.866 116 H HN 0.141 nan 8.280 nan 0.000 0.550 117 E N 1.957 122.320 120.200 0.271 0.000 2.115 117 E HA 0.532 4.882 4.350 -0.000 0.000 0.282 117 E C -0.730 175.993 176.600 0.205 0.000 0.987 117 E CA -0.486 56.015 56.400 0.168 0.000 0.797 117 E CB 1.173 30.940 29.700 0.110 0.000 1.086 117 E HN 0.249 nan 8.360 nan 0.000 0.397 118 L N 2.396 123.709 121.223 0.150 0.000 2.354 118 L HA 0.444 4.784 4.340 -0.000 0.000 0.269 118 L C -0.320 176.604 176.870 0.090 0.000 1.005 118 L CA -0.980 53.948 54.840 0.147 0.000 0.819 118 L CB 2.433 44.569 42.059 0.128 0.000 1.311 118 L HN 0.520 nan 8.230 nan 0.000 0.423 119 T N 3.579 118.190 114.554 0.095 0.000 3.042 119 T HA 0.506 4.856 4.350 -0.000 0.000 0.356 119 T C -0.168 174.581 174.700 0.083 0.000 1.233 119 T CA -0.342 61.794 62.100 0.060 0.000 1.038 119 T CB 0.087 68.987 68.868 0.053 0.000 1.089 119 T HN 0.237 nan 8.240 nan 0.000 0.531 120 L N 3.733 125.007 121.223 0.086 0.000 2.312 120 L HA 0.613 4.953 4.340 -0.000 0.000 0.281 120 L C -0.112 176.916 176.870 0.263 0.000 1.070 120 L CA -0.833 54.116 54.840 0.182 0.000 0.805 120 L CB 1.193 43.423 42.059 0.285 0.000 1.174 120 L HN 0.470 nan 8.230 nan 0.000 0.434 121 I N 2.923 123.653 120.570 0.268 0.000 2.439 121 I HA 0.673 4.843 4.170 -0.000 0.000 0.283 121 I C -0.258 175.975 176.117 0.194 0.000 1.023 121 I CA -0.201 61.258 61.300 0.265 0.000 1.100 121 I CB 1.721 39.804 38.000 0.137 0.000 1.238 121 I HN 0.699 nan 8.210 nan 0.000 0.445 122 A N 4.289 127.214 122.820 0.175 0.000 2.602 122 A HA 0.456 4.776 4.320 -0.000 0.000 0.290 122 A C -0.114 177.380 177.584 -0.149 0.000 1.114 122 A CA -0.612 51.328 52.037 -0.162 0.000 0.683 122 A CB 1.313 19.962 19.000 -0.584 0.000 1.281 122 A HN 0.644 nan 8.150 nan 0.000 0.416 123 D N 0.035 120.351 120.400 -0.140 0.000 2.350 123 D HA 0.083 4.723 4.640 -0.000 0.000 0.216 123 D C -0.260 175.936 176.300 -0.174 0.000 0.968 123 D CA 1.990 55.930 54.000 -0.100 0.000 0.894 123 D CB 0.264 41.039 40.800 -0.041 0.000 0.909 123 D HN 0.618 nan 8.370 nan 0.000 0.520 124 D N -1.595 118.619 120.400 -0.309 0.000 2.766 124 D HA 0.228 4.868 4.640 -0.000 0.000 0.244 124 D C -1.862 174.167 176.300 -0.451 0.000 1.198 124 D CA -0.575 53.291 54.000 -0.224 0.000 0.739 124 D CB 0.546 41.230 40.800 -0.193 0.000 1.379 124 D HN -0.285 nan 8.370 nan 0.000 0.437 125 F N 0.738 120.693 119.950 0.008 0.000 2.588 125 F HA 0.591 5.118 4.527 -0.000 0.000 0.314 125 F C 0.560 176.370 175.800 0.017 0.000 1.069 125 F CA -0.822 57.190 58.000 0.019 0.000 0.931 125 F CB 2.176 41.185 39.000 0.014 0.000 1.260 125 F HN 0.287 nan 8.300 nan 0.000 0.465 126 S N -0.138 115.682 115.700 0.201 0.000 2.616 126 S HA 0.244 4.714 4.470 -0.000 0.000 0.277 126 S C 0.945 175.615 174.600 0.116 0.000 1.234 126 S CA -0.497 57.776 58.200 0.121 0.000 1.028 126 S CB 1.555 64.806 63.200 0.085 0.000 0.988 126 S HN 0.862 nan 8.310 nan 0.000 0.522 127 E N 2.357 122.602 120.200 0.075 0.000 2.068 127 E HA -0.222 4.128 4.350 -0.000 0.000 0.207 127 E C 1.994 178.622 176.600 0.046 0.000 1.032 127 E CA 1.775 58.205 56.400 0.051 0.000 0.839 127 E CB -1.071 28.650 29.700 0.035 0.000 0.758 127 E HN 0.943 nan 8.360 nan 0.000 0.457 128 G N 0.141 108.969 108.800 0.046 0.000 2.462 128 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.220 128 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.220 128 G C 1.580 176.510 174.900 0.051 0.000 1.121 128 G CA 0.950 46.074 45.100 0.040 0.000 0.758 128 G HN 0.442 nan 8.290 nan 0.000 0.559 129 A N 0.418 123.288 122.820 0.084 0.000 1.969 129 A HA 0.089 4.409 4.320 -0.000 0.000 0.218 129 A C 2.427 180.053 177.584 0.071 0.000 1.169 129 A CA 1.348 53.455 52.037 0.116 0.000 0.635 129 A CB -0.269 18.864 19.000 0.222 0.000 0.810 129 A HN 0.349 nan 8.150 nan 0.000 0.445 130 R N -0.493 120.025 120.500 0.031 0.000 2.056 130 R HA -0.080 4.260 4.340 -0.000 0.000 0.227 130 R C 2.116 178.400 176.300 -0.028 0.000 1.149 130 R CA 1.396 57.466 56.100 -0.051 0.000 0.937 130 R CB -0.474 29.785 30.300 -0.068 0.000 0.835 130 R HN 0.628 nan 8.270 nan 0.000 0.430 131 E N 0.646 120.841 120.200 -0.009 0.000 2.197 131 E HA -0.279 4.070 4.350 -0.000 0.000 0.205 131 E C 1.930 178.528 176.600 -0.002 0.000 1.029 131 E CA 1.696 58.093 56.400 -0.005 0.000 0.828 131 E CB -0.011 29.691 29.700 0.003 0.000 0.737 131 E HN 0.314 nan 8.360 nan 0.000 0.464 132 K N 0.084 120.488 120.400 0.006 0.000 2.044 132 K HA -0.042 4.278 4.320 -0.000 0.000 0.204 132 K C 2.276 178.881 176.600 0.008 0.000 1.049 132 K CA 0.953 57.245 56.287 0.009 0.000 0.945 132 K CB -0.058 32.453 32.500 0.019 0.000 0.724 132 K HN -0.028 nan 8.250 nan 0.000 0.440 133 V N 2.339 122.257 119.914 0.007 0.000 2.295 133 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 133 V C 1.997 178.085 176.094 -0.008 0.000 1.049 133 V CA 1.847 64.150 62.300 0.005 0.000 1.024 133 V CB -0.461 31.355 31.823 -0.011 0.000 0.648 133 V HN 0.337 nan 8.190 nan 0.000 0.447 134 E N 0.281 120.464 120.200 -0.028 0.000 2.106 134 E HA -0.120 4.230 4.350 -0.000 0.000 0.192 134 E C 2.329 178.922 176.600 -0.012 0.000 0.984 134 E CA 1.055 57.438 56.400 -0.027 0.000 0.806 134 E CB -0.496 29.180 29.700 -0.040 0.000 0.750 134 E HN 0.648 nan 8.360 nan 0.000 0.458 135 G N 1.305 110.101 108.800 -0.008 0.000 2.450 135 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.220 135 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.220 135 G C 1.241 176.142 174.900 0.001 0.000 1.130 135 G CA 0.735 45.832 45.100 -0.004 0.000 0.760 135 G HN 0.309 nan 8.290 nan 0.000 0.557 136 A N 0.058 122.883 122.820 0.007 0.000 2.797 136 A HA 0.556 4.876 4.320 -0.000 0.000 0.287 136 A C 1.502 179.102 177.584 0.026 0.000 1.369 136 A CA 0.685 52.731 52.037 0.015 0.000 0.968 136 A CB -0.787 18.226 19.000 0.020 0.000 1.069 136 A HN 1.528 nan 8.150 nan 0.000 0.571 137 G N -0.721 108.088 108.800 0.014 0.000 2.338 137 G HA2 0.072 4.032 3.960 -0.000 0.000 0.296 137 G HA3 0.072 4.032 3.960 -0.000 0.000 0.296 137 G C 0.488 175.401 174.900 0.021 0.000 1.040 137 G CA 0.479 45.587 45.100 0.014 0.000 1.004 137 G HN 1.459 nan 8.290 nan 0.000 0.509 138 G N -1.154 107.654 108.800 0.013 0.000 2.714 138 G HA2 0.968 4.928 3.960 -0.000 0.000 0.292 138 G HA3 0.968 4.928 3.960 -0.000 0.000 0.292 138 G C -0.165 174.724 174.900 -0.017 0.000 1.308 138 G CA 0.351 45.460 45.100 0.015 0.000 0.964 138 G HN 1.603 nan 8.290 nan 0.000 0.484 139 S N -1.706 113.979 115.700 -0.026 0.000 2.599 139 S HA 0.764 5.234 4.470 -0.000 0.000 0.294 139 S C -1.266 173.263 174.600 -0.119 0.000 1.094 139 S CA -0.779 57.382 58.200 -0.065 0.000 0.931 139 S CB 2.115 65.290 63.200 -0.042 0.000 1.093 139 S HN 0.721 nan 8.310 nan 0.000 0.488 140 V N 1.556 121.340 119.914 -0.216 0.000 2.495 140 V HA 0.512 4.632 4.120 -0.000 0.000 0.298 140 V C -0.819 175.109 176.094 -0.277 0.000 1.031 140 V CA -0.469 61.573 62.300 -0.430 0.000 0.871 140 V CB 1.647 32.959 31.823 -0.853 0.000 0.988 140 V HN 1.015 nan 8.190 nan 0.000 0.432 141 E N 4.321 124.447 120.200 -0.122 0.000 2.185 141 E HA 0.378 4.728 4.350 -0.000 0.000 0.261 141 E C -1.260 175.452 176.600 0.186 0.000 0.879 141 E CA -0.870 55.545 56.400 0.025 0.000 0.756 141 E CB 2.342 32.072 29.700 0.049 0.000 1.152 141 E HN 0.370 nan 8.360 nan 0.000 0.416 142 L N 3.335 124.653 121.223 0.158 0.000 2.313 142 L HA 0.169 4.509 4.340 -0.000 0.000 0.282 142 L C 0.201 177.138 176.870 0.113 0.000 1.092 142 L CA 0.411 55.376 54.840 0.207 0.000 0.831 142 L CB 0.812 42.955 42.059 0.141 0.000 1.159 142 L HN 0.502 nan 8.230 nan 0.000 0.442 143 T N 3.206 117.819 114.554 0.098 0.000 2.616 143 T HA -0.031 4.319 4.350 -0.000 0.000 0.327 143 T C 1.010 175.729 174.700 0.031 0.000 1.049 143 T CA -0.202 61.930 62.100 0.054 0.000 1.022 143 T CB 0.292 69.182 68.868 0.036 0.000 1.009 143 T HN 0.582 nan 8.240 nan 0.000 0.535 144 D N -0.021 120.393 120.400 0.022 0.000 2.117 144 D HA -0.064 4.576 4.640 -0.000 0.000 0.198 144 D C 2.128 178.430 176.300 0.004 0.000 0.982 144 D CA 0.733 54.741 54.000 0.013 0.000 0.828 144 D CB -0.084 40.724 40.800 0.013 0.000 0.967 144 D HN 0.336 nan 8.370 nan 0.000 0.464 145 L N 0.971 122.195 121.223 0.002 0.000 2.056 145 L HA -0.051 4.289 4.340 -0.000 0.000 0.207 145 L C 2.271 179.118 176.870 -0.039 0.000 1.078 145 L CA 1.556 56.390 54.840 -0.011 0.000 0.749 145 L CB -0.534 41.526 42.059 0.002 0.000 0.901 145 L HN -0.001 nan 8.230 nan 0.000 0.433 146 G N -0.505 108.275 108.800 -0.034 0.000 2.537 146 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.220 146 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.220 146 G C 0.816 175.694 174.900 -0.036 0.000 1.111 146 G CA 0.313 45.383 45.100 -0.050 0.000 0.748 146 G HN 0.566 nan 8.290 nan 0.000 0.564 147 E N 0.458 120.645 120.200 -0.021 0.000 2.545 147 E HA 0.111 4.461 4.350 -0.000 0.000 0.271 147 E C 0.317 176.901 176.600 -0.027 0.000 1.508 147 E CA -0.011 56.380 56.400 -0.015 0.000 1.774 147 E CB 0.031 29.729 29.700 -0.004 0.000 1.460 147 E HN 0.549 nan 8.360 nan 0.000 0.449 148 E N 0.756 120.927 120.200 -0.048 0.000 2.734 148 E HA 0.124 4.474 4.350 -0.000 0.000 0.211 148 E C -0.069 176.499 176.600 -0.054 0.000 0.991 148 E CA -0.141 56.227 56.400 -0.054 0.000 1.065 148 E CB 0.726 30.378 29.700 -0.081 0.000 1.047 148 E HN 0.014 nan 8.360 nan 0.000 0.470 149 R N 2.094 122.570 120.500 -0.040 0.000 2.346 149 R HA 0.306 4.646 4.340 -0.000 0.000 0.309 149 R C -0.428 175.863 176.300 -0.014 0.000 1.119 149 R CA 0.138 56.221 56.100 -0.029 0.000 1.112 149 R CB 0.684 30.971 30.300 -0.021 0.000 1.132 149 R HN 0.140 nan 8.270 nan 0.000 0.538 150 Q N 0.000 119.793 119.800 -0.012 0.000 2.315 150 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 150 Q CA 0.000 55.799 55.803 -0.006 0.000 1.022 150 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 150 Q HN 0.000 nan 8.270 nan 0.000 0.481