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 1m1k_1_M 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 -0.010 0.000 1.109 1 T CA 0.000 62.095 62.100 -0.009 0.000 1.349 1 T CB 0.000 68.861 68.868 -0.011 0.000 0.612 2 S N 1.554 117.248 115.700 -0.010 0.000 2.672 2 S HA 0.524 4.994 4.470 -0.000 0.000 0.276 2 S C 1.335 175.925 174.600 -0.017 0.000 1.207 2 S CA -0.830 57.364 58.200 -0.010 0.000 1.002 2 S CB 1.821 65.017 63.200 -0.006 0.000 0.998 2 S HN 0.816 nan 8.310 nan 0.000 0.542 3 K N 1.090 121.480 120.400 -0.016 0.000 2.026 3 K HA -0.122 4.198 4.320 -0.000 0.000 0.208 3 K C 1.972 178.550 176.600 -0.037 0.000 1.048 3 K CA 1.365 57.637 56.287 -0.025 0.000 0.929 3 K CB -0.346 32.145 32.500 -0.016 0.000 0.713 3 K HN 0.653 nan 8.250 nan 0.000 0.439 4 K N 0.696 121.083 120.400 -0.021 0.000 2.020 4 K HA -0.225 4.095 4.320 -0.000 0.000 0.212 4 K C 2.127 178.702 176.600 -0.041 0.000 1.050 4 K CA 1.792 58.068 56.287 -0.020 0.000 0.929 4 K CB -0.197 32.309 32.500 0.011 0.000 0.714 4 K HN -0.042 nan 8.250 nan 0.000 0.443 5 K N 1.407 121.791 120.400 -0.026 0.000 2.228 5 K HA -0.152 4.168 4.320 -0.000 0.000 0.205 5 K C 1.491 178.064 176.600 -0.045 0.000 1.045 5 K CA 1.464 57.736 56.287 -0.026 0.000 0.931 5 K CB -0.041 32.450 32.500 -0.016 0.000 0.727 5 K HN 0.077 nan 8.250 nan 0.000 0.458 6 R N -0.476 119.987 120.500 -0.062 0.000 2.317 6 R HA 0.088 4.428 4.340 -0.000 0.000 0.208 6 R C 1.259 177.483 176.300 -0.125 0.000 0.914 6 R CA 0.024 56.080 56.100 -0.073 0.000 1.060 6 R CB 0.295 30.561 30.300 -0.056 0.000 1.015 6 R HN 0.200 nan 8.270 nan 0.000 0.498 7 Q N 0.444 120.121 119.800 -0.205 0.000 2.245 7 Q HA 0.020 4.360 4.340 -0.000 0.000 0.201 7 Q C 0.362 176.160 176.000 -0.336 0.000 0.955 7 Q CA 0.669 56.217 55.803 -0.425 0.000 0.870 7 Q CB 0.134 28.330 28.738 -0.903 0.000 0.945 7 Q HN 0.079 nan 8.270 nan 0.000 0.461 8 R N 0.731 121.145 120.500 -0.143 0.000 2.473 8 R HA 0.120 4.460 4.340 -0.000 0.000 0.315 8 R C 0.919 177.209 176.300 -0.017 0.000 0.972 8 R CA 1.063 57.148 56.100 -0.024 0.000 1.047 8 R CB -0.329 29.976 30.300 0.008 0.000 0.932 8 R HN 0.496 nan 8.270 nan 0.000 0.411 9 G N 1.153 109.965 108.800 0.021 0.000 2.231 9 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.206 9 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.206 9 G C 0.715 175.623 174.900 0.013 0.000 0.996 9 G CA 0.304 45.413 45.100 0.014 0.000 0.645 9 G HN 0.590 nan 8.290 nan 0.000 0.498 10 S N 0.352 116.055 115.700 0.005 0.000 2.562 10 S HA 0.238 4.707 4.470 -0.000 0.000 0.221 10 S C 1.623 176.266 174.600 0.071 0.000 0.975 10 S CA 1.317 59.524 58.200 0.012 0.000 0.918 10 S CB 0.167 63.343 63.200 -0.040 0.000 0.772 10 S HN 1.486 nan 8.310 nan 0.000 0.531 11 R N 0.243 120.812 120.500 0.115 0.000 1.396 11 R HA -0.292 4.048 4.340 -0.000 0.000 0.053 11 R C 1.339 177.737 176.300 0.163 0.000 0.951 11 R CA 2.737 58.905 56.100 0.113 0.000 1.960 11 R CB -2.698 27.628 30.300 0.043 0.000 0.309 11 R HN 0.664 nan 8.270 nan 0.000 0.719 12 T N -2.844 111.803 114.554 0.155 0.000 3.081 12 T HA 0.144 4.494 4.350 -0.000 0.000 0.250 12 T C 0.553 175.387 174.700 0.223 0.000 1.100 12 T CA 0.702 62.889 62.100 0.144 0.000 1.038 12 T CB -0.255 68.672 68.868 0.099 0.000 0.962 12 T HN 0.643 nan 8.240 nan 0.000 0.516 13 H N 1.150 120.230 119.070 0.016 0.000 2.776 13 H HA -0.200 4.356 4.556 -0.000 0.000 0.300 13 H C 1.437 176.776 175.328 0.019 0.000 1.161 13 H CA 0.387 56.444 56.048 0.016 0.000 1.147 13 H CB -1.683 28.088 29.762 0.016 0.000 1.366 13 H HN 0.807 nan 8.280 nan 0.000 0.397 14 G N -1.291 107.566 108.800 0.096 0.000 2.143 14 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.249 14 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.249 14 G C 1.058 176.001 174.900 0.073 0.000 0.981 14 G CA 0.413 45.551 45.100 0.063 0.000 0.665 14 G HN 0.830 nan 8.290 nan 0.000 0.528 15 G N -0.398 108.453 108.800 0.085 0.000 2.985 15 G HA2 0.545 4.505 3.960 -0.000 0.000 0.209 15 G HA3 0.545 4.505 3.960 -0.000 0.000 0.209 15 G C 1.574 176.506 174.900 0.053 0.000 1.165 15 G CA 1.497 46.640 45.100 0.072 0.000 0.776 15 G HN 2.024 nan 8.290 nan 0.000 0.541 16 G N 0.058 108.890 108.800 0.052 0.000 2.512 16 G HA2 -0.189 3.770 3.960 -0.000 0.000 0.254 16 G HA3 -0.189 3.770 3.960 -0.000 0.000 0.254 16 G C 0.476 175.401 174.900 0.041 0.000 1.199 16 G CA 0.217 45.343 45.100 0.043 0.000 0.941 16 G HN 1.209 nan 8.290 nan 0.000 0.569 17 S N 1.039 116.755 115.700 0.027 0.000 2.544 17 S HA 0.175 4.645 4.470 -0.000 0.000 0.290 17 S C 1.759 176.366 174.600 0.013 0.000 1.276 17 S CA 0.898 59.117 58.200 0.032 0.000 1.075 17 S CB 0.187 63.386 63.200 -0.001 0.000 0.849 17 S HN 1.608 nan 8.310 nan 0.000 0.494 18 H N 4.585 123.639 119.070 -0.027 0.000 2.557 18 H HA 0.015 4.571 4.556 -0.000 0.000 0.287 18 H C 0.837 176.130 175.328 -0.059 0.000 1.043 18 H CA 1.339 57.364 56.048 -0.038 0.000 1.226 18 H CB -0.009 29.738 29.762 -0.026 0.000 1.361 18 H HN 0.686 nan 8.280 nan 0.000 0.592 19 K N 0.036 120.142 120.400 -0.491 0.000 2.444 19 K HA 0.022 4.342 4.320 -0.000 0.000 0.193 19 K C 1.210 177.629 176.600 -0.301 0.000 1.024 19 K CA -0.043 55.954 56.287 -0.483 0.000 1.077 19 K CB 0.412 32.704 32.500 -0.347 0.000 0.833 19 K HN 0.268 nan 8.250 nan 0.000 0.517 20 N N 1.597 120.127 118.700 -0.282 0.000 2.131 20 N HA -0.055 4.685 4.740 -0.000 0.000 0.190 20 N C 0.427 175.539 175.510 -0.663 0.000 1.055 20 N CA 0.855 53.635 53.050 -0.450 0.000 0.853 20 N CB -0.204 38.072 38.487 -0.351 0.000 1.035 20 N HN -0.000 nan 8.380 nan 0.000 0.440 21 R N 2.120 122.356 120.500 -0.440 0.000 3.853 21 R HA 0.018 4.358 4.340 -0.000 0.000 0.169 21 R C 0.751 176.956 176.300 -0.158 0.000 1.823 21 R CA 0.317 56.257 56.100 -0.266 0.000 1.283 21 R CB -0.079 30.163 30.300 -0.097 0.000 1.323 21 R HN 0.258 nan 8.270 nan 0.000 0.741 22 R N -0.454 119.947 120.500 -0.166 0.000 2.120 22 R HA 0.315 4.655 4.340 -0.000 0.000 0.117 22 R C 1.262 177.554 176.300 -0.013 0.000 1.688 22 R CA -0.191 55.862 56.100 -0.078 0.000 1.540 22 R CB -0.206 30.040 30.300 -0.090 0.000 1.245 22 R HN 0.383 nan 8.270 nan 0.000 0.482 23 G N -0.570 108.232 108.800 0.004 0.000 2.531 23 G HA2 0.311 4.271 3.960 -0.000 0.000 0.253 23 G HA3 0.311 4.271 3.960 -0.000 0.000 0.253 23 G C 0.522 175.458 174.900 0.060 0.000 1.439 23 G CA 0.192 45.307 45.100 0.026 0.000 1.056 23 G HN 0.485 nan 8.290 nan 0.000 0.555 24 A N -0.925 121.925 122.820 0.050 0.000 2.172 24 A HA 0.185 4.505 4.320 -0.000 0.000 0.216 24 A C 2.395 180.020 177.584 0.068 0.000 1.154 24 A CA 1.797 53.868 52.037 0.058 0.000 0.701 24 A CB -0.775 18.251 19.000 0.043 0.000 0.789 24 A HN 0.914 nan 8.150 nan 0.000 0.465 25 G N -1.083 107.757 108.800 0.066 0.000 2.422 25 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.218 25 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.218 25 G C 1.433 176.395 174.900 0.103 0.000 1.146 25 G CA 1.262 46.398 45.100 0.060 0.000 0.769 25 G HN 0.715 nan 8.290 nan 0.000 0.547 26 H N 0.624 119.694 119.070 -0.000 0.000 2.545 26 H HA 0.153 4.709 4.556 -0.000 0.000 0.282 26 H C 2.348 177.687 175.328 0.018 0.000 1.020 26 H CA 0.791 56.841 56.048 0.002 0.000 1.243 26 H CB 0.113 29.872 29.762 -0.004 0.000 1.377 26 H HN 0.317 nan 8.280 nan 0.000 0.581 27 R N -1.270 119.241 120.500 0.019 0.000 2.365 27 R HA 0.227 4.567 4.340 -0.000 0.000 0.223 27 R C 0.715 177.038 176.300 0.038 0.000 0.899 27 R CA 0.479 56.564 56.100 -0.025 0.000 1.059 27 R CB 0.782 31.089 30.300 0.011 0.000 1.086 27 R HN 0.327 nan 8.270 nan 0.000 0.522 28 G N 1.307 110.149 108.800 0.071 0.000 2.212 28 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.255 28 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.255 28 G C 0.379 175.401 174.900 0.204 0.000 1.062 28 G CA 0.095 45.290 45.100 0.157 0.000 0.815 28 G HN 0.726 nan 8.290 nan 0.000 0.497 29 G N -1.525 107.341 108.800 0.110 0.000 2.707 29 G HA2 0.234 4.194 3.960 -0.000 0.000 0.686 29 G HA3 0.234 4.194 3.960 -0.000 0.000 0.686 29 G C -0.302 174.639 174.900 0.069 0.000 1.315 29 G CA 0.169 45.325 45.100 0.094 0.000 0.832 29 G HN 1.120 nan 8.290 nan 0.000 0.573 30 R N 0.735 121.267 120.500 0.053 0.000 2.389 30 R HA 0.551 4.891 4.340 -0.000 0.000 0.295 30 R C 1.650 177.973 176.300 0.038 0.000 1.075 30 R CA 2.176 58.300 56.100 0.040 0.000 1.005 30 R CB 0.502 30.821 30.300 0.032 0.000 0.987 30 R HN 2.484 nan 8.270 nan 0.000 0.452 31 G N 2.974 111.795 108.800 0.035 0.000 2.634 31 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.309 31 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.309 31 G C 0.013 174.941 174.900 0.047 0.000 1.265 31 G CA 0.470 45.591 45.100 0.036 0.000 0.998 31 G HN 0.671 nan 8.290 nan 0.000 0.551 32 D N 2.397 122.827 120.400 0.049 0.000 2.344 32 D HA 0.445 5.085 4.640 -0.000 0.000 0.242 32 D C 1.364 177.654 176.300 -0.017 0.000 1.159 32 D CA 0.869 54.905 54.000 0.061 0.000 0.859 32 D CB -0.499 40.352 40.800 0.086 0.000 0.925 32 D HN 0.850 nan 8.370 nan 0.000 0.510 33 A N -0.259 122.560 122.820 -0.002 0.000 2.567 33 A HA 0.378 4.698 4.320 -0.000 0.000 0.240 33 A C 1.621 179.134 177.584 -0.118 0.000 1.053 33 A CA 0.771 52.799 52.037 -0.015 0.000 0.755 33 A CB 0.023 19.055 19.000 0.053 0.000 0.978 33 A HN 0.400 nan 8.150 nan 0.000 0.507 34 G N 2.254 110.944 108.800 -0.183 0.000 2.162 34 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.260 34 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.260 34 G C 0.782 175.419 174.900 -0.439 0.000 0.976 34 G CA 0.925 45.745 45.100 -0.467 0.000 0.655 34 G HN 1.546 nan 8.290 nan 0.000 0.533 35 R N 0.812 121.064 120.500 -0.413 0.000 2.355 35 R HA 0.072 4.412 4.340 -0.000 0.000 0.219 35 R C 1.580 177.665 176.300 -0.359 0.000 1.107 35 R CA 2.069 57.742 56.100 -0.710 0.000 1.021 35 R CB -0.319 29.442 30.300 -0.898 0.000 0.852 35 R HN 0.488 nan 8.270 nan 0.000 0.475 36 D N -1.318 118.959 120.400 -0.205 0.000 2.479 36 D HA 0.082 4.722 4.640 -0.000 0.000 0.216 36 D C 0.758 177.017 176.300 -0.068 0.000 1.110 36 D CA -0.063 53.873 54.000 -0.107 0.000 0.841 36 D CB 0.257 40.999 40.800 -0.097 0.000 1.040 36 D HN 0.032 nan 8.370 nan 0.000 0.505 37 K N 0.541 120.904 120.400 -0.062 0.000 3.934 37 K HA 0.106 4.426 4.320 -0.000 0.000 0.239 37 K C 1.944 178.626 176.600 0.136 0.000 1.230 37 K CA 0.226 56.535 56.287 0.036 0.000 1.588 37 K CB -0.707 31.857 32.500 0.106 0.000 2.333 37 K HN 0.162 nan 8.250 nan 0.000 0.482 38 H N 1.262 120.393 119.070 0.102 0.000 2.547 38 H HA 0.158 4.714 4.556 -0.000 0.000 0.272 38 H C -0.250 175.145 175.328 0.111 0.000 0.989 38 H CA 0.678 56.797 56.048 0.118 0.000 1.214 38 H CB 0.187 29.994 29.762 0.074 0.000 1.389 38 H HN 0.327 nan 8.280 nan 0.000 0.577 39 E N 0.798 120.879 120.200 -0.199 0.000 3.575 39 E HA 0.104 4.454 4.350 -0.000 0.000 0.201 39 E C 0.110 176.652 176.600 -0.096 0.000 0.999 39 E CA -0.453 55.897 56.400 -0.083 0.000 1.315 39 E CB -0.034 29.619 29.700 -0.078 0.000 1.146 39 E HN 0.397 nan 8.360 nan 0.000 0.453 40 F N -0.310 119.526 119.950 -0.191 0.000 2.407 40 F HA 0.028 4.554 4.527 -0.000 0.000 0.299 40 F C 0.999 176.775 175.800 -0.040 0.000 1.097 40 F CA 0.170 58.053 58.000 -0.194 0.000 1.422 40 F CB -0.481 38.370 39.000 -0.248 0.000 1.067 40 F HN 0.016 nan 8.300 nan 0.000 0.539 41 H N 2.887 121.526 119.070 -0.717 0.000 3.125 41 H HA -0.032 4.524 4.556 -0.000 0.000 0.310 41 H C 0.332 175.614 175.328 -0.076 0.000 0.980 41 H CA 0.932 56.700 56.048 -0.467 0.000 1.422 41 H CB -0.449 29.020 29.762 -0.488 0.000 1.432 41 H HN 0.510 nan 8.280 nan 0.000 0.577 42 N N 1.486 120.238 118.700 0.087 0.000 2.780 42 N HA -0.195 4.545 4.740 -0.000 0.000 0.248 42 N C -1.048 174.435 175.510 -0.044 0.000 1.102 42 N CA 0.208 53.272 53.050 0.024 0.000 0.697 42 N CB -1.073 37.393 38.487 -0.035 0.000 1.028 42 N HN 0.638 nan 8.380 nan 0.000 0.554 43 H N -0.012 119.076 119.070 0.031 0.000 2.637 43 H HA 0.343 4.898 4.556 -0.000 0.000 0.363 43 H C -0.382 174.967 175.328 0.035 0.000 1.131 43 H CA -0.588 55.475 56.048 0.025 0.000 1.183 43 H CB 1.171 30.949 29.762 0.027 0.000 1.637 43 H HN 0.088 nan 8.280 nan 0.000 0.531 44 E N 3.842 124.121 120.200 0.132 0.000 2.373 44 E HA 0.099 4.449 4.350 -0.000 0.000 0.267 44 E C -1.922 174.734 176.600 0.092 0.000 1.032 44 E CA -1.711 54.741 56.400 0.086 0.000 0.889 44 E CB 0.426 30.157 29.700 0.051 0.000 0.984 44 E HN 0.431 nan 8.360 nan 0.000 0.425 45 P HA -0.056 nan 4.420 nan 0.000 0.269 45 P C -0.325 176.991 177.300 0.027 0.000 1.217 45 P CA 0.246 63.371 63.100 0.042 0.000 0.783 45 P CB 0.583 32.299 31.700 0.026 0.000 0.898 46 L N 0.451 121.678 121.223 0.008 0.000 2.472 46 L HA 0.583 4.923 4.340 -0.000 0.000 0.260 46 L C 1.295 178.167 176.870 0.002 0.000 1.209 46 L CA 0.500 55.341 54.840 0.001 0.000 0.817 46 L CB -0.306 41.744 42.059 -0.016 0.000 1.106 46 L HN 0.831 nan 8.230 nan 0.000 0.479 47 G N 0.587 109.389 108.800 0.004 0.000 2.355 47 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.619 47 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.619 47 G C -1.560 173.348 174.900 0.012 0.000 1.337 47 G CA -0.934 44.169 45.100 0.006 0.000 0.993 47 G HN 0.462 nan 8.290 nan 0.000 0.599 48 K N -0.492 119.916 120.400 0.014 0.000 2.118 48 K HA 0.775 5.095 4.320 -0.000 0.000 0.254 48 K C -0.454 176.162 176.600 0.027 0.000 0.961 48 K CA -0.608 55.692 56.287 0.021 0.000 0.876 48 K CB 1.893 34.407 32.500 0.023 0.000 1.077 48 K HN 0.611 nan 8.250 nan 0.000 0.440 49 S N 0.755 116.476 115.700 0.035 0.000 2.649 49 S HA 0.581 5.051 4.470 -0.000 0.000 0.274 49 S C -0.393 174.246 174.600 0.065 0.000 1.176 49 S CA 0.283 58.509 58.200 0.043 0.000 0.988 49 S CB 0.876 64.094 63.200 0.031 0.000 1.071 49 S HN 0.970 nan 8.310 nan 0.000 0.478 50 G N 3.588 112.448 108.800 0.101 0.000 2.645 50 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.246 50 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.246 50 G C -0.529 174.527 174.900 0.260 0.000 1.322 50 G CA 0.411 45.623 45.100 0.186 0.000 0.898 50 G HN 1.877 nan 8.290 nan 0.000 0.573 51 F N -2.209 117.742 119.950 0.001 0.000 2.692 51 F HA 0.918 5.445 4.527 -0.000 0.000 0.320 51 F C -0.526 175.274 175.800 0.001 0.000 1.123 51 F CA -1.429 56.572 58.000 0.001 0.000 0.961 51 F CB 1.535 40.536 39.000 0.001 0.000 1.383 51 F HN 0.598 nan 8.300 nan 0.000 0.483 52 K N 1.257 121.546 120.400 -0.185 0.000 2.422 52 K HA 0.493 4.813 4.320 -0.000 0.000 0.251 52 K C -1.240 175.248 176.600 -0.188 0.000 0.933 52 K CA -1.012 55.083 56.287 -0.320 0.000 0.798 52 K CB 2.739 35.158 32.500 -0.134 0.000 1.238 52 K HN 0.593 nan 8.250 nan 0.000 0.428 53 R N 2.321 122.679 120.500 -0.236 0.000 2.410 53 R HA 0.261 4.601 4.340 -0.000 0.000 0.288 53 R C -2.202 174.083 176.300 -0.024 0.000 1.051 53 R CA -1.848 54.222 56.100 -0.049 0.000 1.021 53 R CB 0.347 30.616 30.300 -0.051 0.000 1.032 53 R HN 0.409 nan 8.270 nan 0.000 0.481 54 P HA -0.111 nan 4.420 nan 0.000 0.264 54 P C -0.156 177.139 177.300 -0.009 0.000 1.183 54 P CA 0.363 63.467 63.100 0.006 0.000 0.763 54 P CB 0.636 32.348 31.700 0.020 0.000 0.807 55 Q N 2.535 122.326 119.800 -0.015 0.000 2.173 55 Q HA -0.219 4.121 4.340 -0.000 0.000 0.208 55 Q C 1.524 177.514 176.000 -0.017 0.000 0.989 55 Q CA 1.994 57.784 55.803 -0.021 0.000 0.872 55 Q CB -0.374 28.353 28.738 -0.019 0.000 0.909 55 Q HN 0.635 nan 8.270 nan 0.000 0.420 56 K N -0.240 120.155 120.400 -0.008 0.000 2.504 56 K HA 0.123 4.443 4.320 -0.000 0.000 0.199 56 K C 0.642 177.242 176.600 0.001 0.000 1.028 56 K CA 0.219 56.503 56.287 -0.005 0.000 1.164 56 K CB 0.643 33.142 32.500 -0.001 0.000 0.877 56 K HN -0.055 nan 8.250 nan 0.000 0.508 57 V N 0.858 120.773 119.914 0.001 0.000 3.253 57 V HA 0.083 4.203 4.120 -0.000 0.000 0.320 57 V C -0.144 175.952 176.094 0.004 0.000 1.442 57 V CA -0.253 62.053 62.300 0.010 0.000 1.097 57 V CB 0.038 31.873 31.823 0.020 0.000 1.008 57 V HN 0.320 nan 8.190 nan 0.000 0.463 58 Q N 0.866 120.660 119.800 -0.011 0.000 2.256 58 Q HA 0.519 4.859 4.340 -0.000 0.000 0.257 58 Q C -0.606 175.376 176.000 -0.029 0.000 0.936 58 Q CA -0.163 55.626 55.803 -0.023 0.000 0.903 58 Q CB 2.158 30.873 28.738 -0.039 0.000 1.263 58 Q HN 0.470 nan 8.270 nan 0.000 0.440 59 E N 1.656 121.834 120.200 -0.035 0.000 2.166 59 E HA 0.184 4.534 4.350 -0.000 0.000 0.275 59 E C -1.101 175.419 176.600 -0.134 0.000 0.941 59 E CA -0.415 55.945 56.400 -0.066 0.000 0.784 59 E CB 1.720 31.407 29.700 -0.021 0.000 1.115 59 E HN 0.387 nan 8.360 nan 0.000 0.399 60 E N 2.370 122.462 120.200 -0.180 0.000 2.114 60 E HA 0.417 4.766 4.350 -0.000 0.000 0.266 60 E C -1.308 175.084 176.600 -0.347 0.000 0.896 60 E CA -0.653 55.623 56.400 -0.206 0.000 0.750 60 E CB 0.983 30.601 29.700 -0.136 0.000 1.121 60 E HN 0.561 nan 8.360 nan 0.000 0.413 61 A N 3.357 125.920 122.820 -0.427 0.000 2.363 61 A HA 0.599 4.919 4.320 -0.000 0.000 0.270 61 A C -0.124 177.296 177.584 -0.273 0.000 1.121 61 A CA -0.157 51.532 52.037 -0.580 0.000 0.800 61 A CB 0.911 19.604 19.000 -0.512 0.000 1.052 61 A HN 0.656 nan 8.150 nan 0.000 0.493 62 A N 2.726 125.419 122.820 -0.212 0.000 2.260 62 A HA 0.636 4.956 4.320 -0.000 0.000 0.308 62 A C 0.595 178.136 177.584 -0.071 0.000 1.254 62 A CA 0.186 52.157 52.037 -0.109 0.000 0.874 62 A CB -0.138 18.814 19.000 -0.080 0.000 1.153 62 A HN 1.380 nan 8.150 nan 0.000 0.527 63 T N 0.123 114.642 114.554 -0.058 0.000 2.950 63 T HA 0.789 5.139 4.350 -0.000 0.000 0.288 63 T C -0.319 174.360 174.700 -0.035 0.000 1.035 63 T CA -0.711 61.364 62.100 -0.040 0.000 1.028 63 T CB 1.335 70.185 68.868 -0.030 0.000 1.109 63 T HN 0.987 nan 8.240 nan 0.000 0.514 64 I N 0.270 120.821 120.570 -0.032 0.000 2.785 64 I HA 0.322 4.492 4.170 -0.000 0.000 0.293 64 I C -1.830 174.280 176.117 -0.013 0.000 1.446 64 I CA -0.766 60.520 61.300 -0.023 0.000 1.028 64 I CB 2.145 40.129 38.000 -0.026 0.000 1.349 64 I HN 0.695 nan 8.210 nan 0.000 0.438 65 D N 6.113 126.511 120.400 -0.003 0.000 2.210 65 D HA 0.196 4.836 4.640 -0.000 0.000 0.249 65 D C 1.383 177.693 176.300 0.016 0.000 1.078 65 D CA -0.171 53.835 54.000 0.009 0.000 0.875 65 D CB 2.524 43.328 40.800 0.008 0.000 1.175 65 D HN 0.495 nan 8.370 nan 0.000 0.440 66 V N 2.248 122.181 119.914 0.032 0.000 2.370 66 V HA -0.321 3.799 4.120 -0.000 0.000 0.252 66 V C 2.277 178.387 176.094 0.027 0.000 1.068 66 V CA 1.958 64.283 62.300 0.041 0.000 1.061 66 V CB -0.758 31.098 31.823 0.056 0.000 0.656 66 V HN 0.636 nan 8.190 nan 0.000 0.455 67 R N 0.692 121.203 120.500 0.018 0.000 2.103 67 R HA -0.264 4.076 4.340 -0.000 0.000 0.242 67 R C 2.438 178.742 176.300 0.007 0.000 1.142 67 R CA 2.316 58.422 56.100 0.011 0.000 0.960 67 R CB -0.514 29.790 30.300 0.006 0.000 0.858 67 R HN 0.775 nan 8.270 nan 0.000 0.439 68 E N 0.419 120.621 120.200 0.003 0.000 2.017 68 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 68 E C 2.126 178.721 176.600 -0.009 0.000 0.997 68 E CA 1.688 58.086 56.400 -0.005 0.000 0.804 68 E CB -0.125 29.571 29.700 -0.007 0.000 0.757 68 E HN 0.432 nan 8.360 nan 0.000 0.448 69 I N 1.106 121.673 120.570 -0.005 0.000 2.068 69 I HA -0.335 3.835 4.170 -0.000 0.000 0.238 69 I C 2.427 178.526 176.117 -0.029 0.000 1.046 69 I CA 1.963 63.255 61.300 -0.014 0.000 1.306 69 I CB -0.532 37.473 38.000 0.008 0.000 1.023 69 I HN 0.221 nan 8.210 nan 0.000 0.399 70 D N 0.740 121.144 120.400 0.005 0.000 2.133 70 D HA -0.239 4.401 4.640 -0.000 0.000 0.195 70 D C 2.028 178.352 176.300 0.039 0.000 0.997 70 D CA 1.536 55.564 54.000 0.046 0.000 0.840 70 D CB 0.001 40.845 40.800 0.074 0.000 0.947 70 D HN 0.354 nan 8.370 nan 0.000 0.452 71 E N -0.761 119.447 120.200 0.014 0.000 2.333 71 E HA -0.087 4.263 4.350 -0.000 0.000 0.198 71 E C 0.481 177.068 176.600 -0.022 0.000 1.007 71 E CA 0.533 56.939 56.400 0.010 0.000 0.845 71 E CB 0.022 29.723 29.700 0.002 0.000 0.766 71 E HN 0.415 nan 8.360 nan 0.000 0.507 72 N N 0.371 119.035 118.700 -0.060 0.000 2.351 72 N HA 0.019 4.759 4.740 -0.000 0.000 0.254 72 N C 1.415 176.824 175.510 -0.167 0.000 1.241 72 N CA 0.195 53.193 53.050 -0.087 0.000 0.883 72 N CB 1.231 39.684 38.487 -0.057 0.000 1.202 72 N HN 0.026 nan 8.380 nan 0.000 0.512 73 V N -0.315 119.423 119.914 -0.295 0.000 2.233 73 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 73 V C 2.709 178.489 176.094 -0.523 0.000 1.050 73 V CA 2.407 64.368 62.300 -0.565 0.000 1.010 73 V CB -1.810 29.343 31.823 -1.116 0.000 0.637 73 V HN 0.312 nan 8.190 nan 0.000 0.444 74 T N 0.589 114.864 114.554 -0.464 0.000 2.665 74 T HA -0.228 4.122 4.350 -0.000 0.000 0.268 74 T C 1.929 176.581 174.700 -0.080 0.000 1.035 74 T CA 2.319 64.308 62.100 -0.185 0.000 1.151 74 T CB -1.084 67.729 68.868 -0.093 0.000 0.862 74 T HN 0.532 nan 8.240 nan 0.000 0.438 75 L N 0.197 121.367 121.223 -0.089 0.000 2.265 75 L HA 0.157 4.497 4.340 -0.000 0.000 0.215 75 L C 1.746 178.593 176.870 -0.037 0.000 1.117 75 L CA 0.759 55.571 54.840 -0.047 0.000 0.782 75 L CB -0.843 41.190 42.059 -0.044 0.000 0.914 75 L HN 0.272 nan 8.230 nan 0.000 0.441 76 L N 0.811 121.999 121.223 -0.058 0.000 2.873 76 L HA 0.183 4.522 4.340 -0.000 0.000 0.236 76 L C 2.015 178.891 176.870 0.010 0.000 1.375 76 L CA -0.475 54.347 54.840 -0.030 0.000 1.239 76 L CB -0.131 41.899 42.059 -0.048 0.000 1.603 76 L HN 0.123 nan 8.230 nan 0.000 0.430 77 A N 0.791 123.622 122.820 0.019 0.000 1.986 77 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 77 A C 2.006 179.616 177.584 0.042 0.000 1.171 77 A CA 1.676 53.740 52.037 0.045 0.000 0.640 77 A CB -0.163 18.856 19.000 0.031 0.000 0.811 77 A HN 0.543 nan 8.150 nan 0.000 0.451 78 A N -0.305 122.532 122.820 0.027 0.000 2.543 78 A HA 0.391 4.711 4.320 -0.000 0.000 0.258 78 A C -0.351 177.251 177.584 0.030 0.000 1.391 78 A CA -0.031 52.021 52.037 0.024 0.000 1.066 78 A CB -0.247 18.762 19.000 0.015 0.000 0.972 78 A HN 0.346 nan 8.150 nan 0.000 0.560 79 D N 0.281 120.709 120.400 0.047 0.000 2.861 79 D HA 0.145 4.785 4.640 -0.000 0.000 0.216 79 D C -1.504 174.851 176.300 0.092 0.000 1.323 79 D CA -0.432 53.603 54.000 0.059 0.000 0.917 79 D CB 1.121 41.952 40.800 0.051 0.000 1.582 79 D HN 0.158 nan 8.370 nan 0.000 0.576 80 D N 0.528 120.969 120.400 0.069 0.000 3.595 80 D HA -0.086 4.554 4.640 -0.000 0.000 0.171 80 D C -0.337 176.009 176.300 0.077 0.000 1.006 80 D CA 1.153 55.188 54.000 0.059 0.000 0.660 80 D CB 0.572 41.401 40.800 0.048 0.000 1.108 80 D HN -0.055 nan 8.370 nan 0.000 0.529 81 V N 1.176 121.085 119.914 -0.009 0.000 2.656 81 V HA 0.868 4.988 4.120 -0.000 0.000 0.307 81 V C 0.519 176.519 176.094 -0.157 0.000 1.051 81 V CA -0.312 61.894 62.300 -0.157 0.000 0.893 81 V CB 1.615 33.312 31.823 -0.209 0.000 0.999 81 V HN 0.778 nan 8.190 nan 0.000 0.426 82 A N 2.638 125.330 122.820 -0.213 0.000 3.613 82 A HA 0.935 5.255 4.320 -0.000 0.000 0.276 82 A C 0.292 177.787 177.584 -0.148 0.000 1.115 82 A CA 0.226 52.183 52.037 -0.133 0.000 0.652 82 A CB -0.065 18.896 19.000 -0.066 0.000 1.498 82 A HN 1.140 nan 8.150 nan 0.000 0.710 90 R N 1.726 122.347 120.500 0.203 0.000 2.483 90 R HA 0.796 5.136 4.340 -0.000 0.000 0.303 90 R C -2.420 173.950 176.300 0.116 0.000 0.987 90 R CA -0.564 55.611 56.100 0.125 0.000 0.881 90 R CB 2.114 32.457 30.300 0.072 0.000 1.177 90 R HN 0.665 nan 8.270 nan 0.000 0.451 91 V N 4.127 124.102 119.914 0.103 0.000 2.638 91 V HA 0.293 4.413 4.120 -0.000 0.000 0.306 91 V C -1.140 174.998 176.094 0.073 0.000 1.052 91 V CA -0.760 61.586 62.300 0.078 0.000 0.885 91 V CB 1.965 33.823 31.823 0.059 0.000 0.999 91 V HN 0.792 nan 8.190 nan 0.000 0.424 92 D N 5.156 125.591 120.400 0.058 0.000 2.365 92 D HA 0.160 4.800 4.640 -0.000 0.000 0.237 92 D C 1.173 177.495 176.300 0.037 0.000 1.190 92 D CA 0.064 54.096 54.000 0.053 0.000 0.867 92 D CB 1.848 42.673 40.800 0.042 0.000 1.050 92 D HN 0.399 nan 8.370 nan 0.000 0.491 93 V N 5.664 125.598 119.914 0.035 0.000 2.317 93 V HA -0.312 3.808 4.120 -0.000 0.000 0.251 93 V C 2.512 178.604 176.094 -0.004 0.000 1.065 93 V CA 1.773 64.076 62.300 0.005 0.000 1.049 93 V CB -0.534 31.271 31.823 -0.031 0.000 0.651 93 V HN 0.597 nan 8.190 nan 0.000 0.450 94 R N 0.110 120.610 120.500 -0.001 0.000 2.185 94 R HA -0.192 4.148 4.340 -0.000 0.000 0.247 94 R C 1.841 178.142 176.300 0.002 0.000 1.159 94 R CA 1.737 57.838 56.100 0.000 0.000 0.988 94 R CB -0.388 29.918 30.300 0.009 0.000 0.871 94 R HN 0.616 nan 8.270 nan 0.000 0.458 95 D N -0.610 119.794 120.400 0.007 0.000 2.348 95 D HA -0.018 4.622 4.640 -0.000 0.000 0.211 95 D C 1.587 177.888 176.300 0.002 0.000 0.998 95 D CA 0.639 54.643 54.000 0.006 0.000 0.873 95 D CB 0.494 41.301 40.800 0.012 0.000 0.925 95 D HN 0.083 nan 8.370 nan 0.000 0.524 96 V N 0.595 120.508 119.914 -0.001 0.000 2.436 96 V HA -0.029 4.091 4.120 -0.000 0.000 0.240 96 V C 1.245 177.332 176.094 -0.011 0.000 1.040 96 V CA 0.365 62.661 62.300 -0.006 0.000 1.052 96 V CB -0.015 31.804 31.823 -0.006 0.000 0.707 96 V HN -0.102 nan 8.190 nan 0.000 0.469 97 V N 2.151 122.056 119.914 -0.015 0.000 2.540 97 V HA 0.009 4.129 4.120 -0.000 0.000 0.297 97 V C 0.450 176.533 176.094 -0.019 0.000 1.024 97 V CA 0.100 62.388 62.300 -0.020 0.000 1.105 97 V CB -0.190 31.617 31.823 -0.026 0.000 0.938 97 V HN 0.515 nan 8.190 nan 0.000 0.482 98 E N 3.349 123.538 120.200 -0.020 0.000 2.374 98 E HA 0.313 4.663 4.350 -0.000 0.000 0.260 98 E C 0.475 177.061 176.600 -0.024 0.000 1.101 98 E CA -0.201 56.188 56.400 -0.019 0.000 0.907 98 E CB 0.366 30.055 29.700 -0.018 0.000 1.014 98 E HN 0.779 nan 8.360 nan 0.000 0.427 99 E N -0.869 119.317 120.200 -0.024 0.000 3.628 99 E HA -0.294 4.056 4.350 -0.000 0.000 0.309 99 E C 0.388 176.968 176.600 -0.034 0.000 0.839 99 E CA 0.563 56.945 56.400 -0.030 0.000 1.123 99 E CB -1.568 28.110 29.700 -0.036 0.000 1.568 99 E HN 0.532 nan 8.360 nan 0.000 0.440 100 A N 0.232 123.036 122.820 -0.027 0.000 2.261 100 A HA -0.083 4.236 4.320 -0.000 0.000 0.208 100 A C 1.409 178.982 177.584 -0.018 0.000 1.223 100 A CA 1.016 53.038 52.037 -0.024 0.000 0.833 100 A CB 0.083 19.073 19.000 -0.015 0.000 0.830 100 A HN 0.313 nan 8.150 nan 0.000 0.483 101 D N 0.002 120.390 120.400 -0.020 0.000 2.725 101 D HA -0.074 4.566 4.640 -0.000 0.000 0.269 101 D C 0.464 176.752 176.300 -0.021 0.000 1.018 101 D CA 0.813 54.804 54.000 -0.015 0.000 0.956 101 D CB -0.327 40.465 40.800 -0.012 0.000 1.141 101 D HN 0.639 nan 8.370 nan 0.000 0.478 102 D N 1.357 121.741 120.400 -0.028 0.000 2.323 102 D HA 0.138 4.778 4.640 -0.000 0.000 0.239 102 D C 0.146 176.416 176.300 -0.050 0.000 1.129 102 D CA -0.060 53.921 54.000 -0.033 0.000 0.865 102 D CB 0.190 40.971 40.800 -0.032 0.000 0.913 102 D HN -0.061 nan 8.370 nan 0.000 0.517 103 A N 0.492 123.279 122.820 -0.056 0.000 2.317 103 A HA 0.183 4.503 4.320 -0.000 0.000 0.327 103 A C 0.737 178.268 177.584 -0.088 0.000 1.178 103 A CA -0.679 51.302 52.037 -0.094 0.000 0.817 103 A CB 1.413 20.354 19.000 -0.099 0.000 1.189 103 A HN -0.059 nan 8.150 nan 0.000 0.489 104 D N 0.300 120.610 120.400 -0.149 0.000 2.350 104 D HA 0.008 4.648 4.640 -0.000 0.000 0.216 104 D C -0.457 175.860 176.300 0.029 0.000 0.968 104 D CA 1.733 55.681 54.000 -0.087 0.000 0.894 104 D CB -0.032 40.694 40.800 -0.123 0.000 0.909 104 D HN 0.603 nan 8.370 nan 0.000 0.520 105 Y N -4.132 116.151 120.300 -0.028 0.000 2.823 105 Y HA 0.272 4.822 4.550 -0.000 0.000 0.377 105 Y C -1.909 173.958 175.900 -0.055 0.000 1.158 105 Y CA -1.458 56.620 58.100 -0.037 0.000 1.269 105 Y CB 0.271 38.711 38.460 -0.033 0.000 1.444 105 Y HN -0.332 nan 8.280 nan 0.000 0.497 106 V N 2.988 123.037 119.914 0.225 0.000 2.394 106 V HA 0.557 4.677 4.120 -0.000 0.000 0.282 106 V C -0.258 175.876 176.094 0.066 0.000 1.031 106 V CA -0.657 61.693 62.300 0.083 0.000 0.881 106 V CB 1.285 33.107 31.823 -0.002 0.000 0.982 106 V HN 0.757 nan 8.190 nan 0.000 0.451 107 K N 3.953 124.370 120.400 0.027 0.000 2.345 107 K HA 0.703 5.023 4.320 -0.000 0.000 0.255 107 K C -1.494 175.016 176.600 -0.150 0.000 0.934 107 K CA -0.572 55.676 56.287 -0.065 0.000 0.801 107 K CB 2.182 34.745 32.500 0.106 0.000 1.137 107 K HN 0.449 nan 8.250 nan 0.000 0.424 108 V N 5.812 125.542 119.914 -0.307 0.000 2.439 108 V HA 0.346 4.466 4.120 -0.000 0.000 0.282 108 V C -0.046 176.029 176.094 -0.033 0.000 1.039 108 V CA -0.695 61.501 62.300 -0.173 0.000 0.913 108 V CB 1.090 32.795 31.823 -0.196 0.000 0.983 108 V HN 0.699 nan 8.190 nan 0.000 0.460 109 L N 3.381 124.608 121.223 0.005 0.000 2.334 109 L HA 0.646 4.986 4.340 -0.000 0.000 0.272 109 L C 1.059 177.958 176.870 0.048 0.000 1.020 109 L CA -0.543 54.317 54.840 0.032 0.000 0.812 109 L CB 1.606 43.675 42.059 0.017 0.000 1.264 109 L HN 0.736 nan 8.230 nan 0.000 0.439 110 G N 1.242 110.073 108.800 0.052 0.000 3.939 110 G HA2 0.497 4.457 3.960 -0.000 0.000 0.268 110 G HA3 0.497 4.457 3.960 -0.000 0.000 0.268 110 G C -0.062 174.858 174.900 0.032 0.000 1.172 110 G CA -0.071 45.059 45.100 0.050 0.000 1.614 110 G HN 0.605 nan 8.290 nan 0.000 0.639 111 A N 0.334 123.169 122.820 0.025 0.000 2.292 111 A HA 0.949 5.269 4.320 -0.000 0.000 0.319 111 A C 0.841 178.434 177.584 0.014 0.000 1.206 111 A CA 0.278 52.324 52.037 0.016 0.000 0.835 111 A CB 0.798 19.805 19.000 0.011 0.000 1.164 111 A HN 1.968 nan 8.150 nan 0.000 0.505 112 G N 1.317 110.123 108.800 0.010 0.000 2.582 112 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.222 112 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.222 112 G C -0.533 174.370 174.900 0.004 0.000 1.311 112 G CA -0.141 44.962 45.100 0.005 0.000 0.915 112 G HN 0.998 nan 8.290 nan 0.000 0.528 113 Q N -1.642 118.156 119.800 -0.002 0.000 2.252 113 Q HA 0.724 5.064 4.340 -0.000 0.000 0.256 113 Q C -0.573 175.422 176.000 -0.009 0.000 1.020 113 Q CA -0.941 54.857 55.803 -0.010 0.000 0.913 113 Q CB 2.543 31.267 28.738 -0.023 0.000 1.286 113 Q HN 0.745 nan 8.270 nan 0.000 0.480 114 V N 1.474 121.377 119.914 -0.018 0.000 2.445 114 V HA 0.305 4.425 4.120 -0.000 0.000 0.283 114 V C -0.132 175.922 176.094 -0.067 0.000 1.014 114 V CA -0.575 61.717 62.300 -0.013 0.000 0.852 114 V CB 1.163 32.999 31.823 0.021 0.000 1.021 114 V HN 0.704 nan 8.190 nan 0.000 0.435 115 R N 1.734 122.123 120.500 -0.185 0.000 2.359 115 R HA 0.323 4.662 4.340 -0.000 0.000 0.231 115 R C 0.101 176.130 176.300 -0.453 0.000 0.913 115 R CA 0.033 55.934 56.100 -0.332 0.000 1.075 115 R CB 0.256 30.298 30.300 -0.430 0.000 1.087 115 R HN 0.669 nan 8.270 nan 0.000 0.515 116 H N 0.607 119.702 119.070 0.043 0.000 2.855 116 H HA 0.199 4.755 4.556 -0.000 0.000 0.363 116 H C -0.537 174.853 175.328 0.103 0.000 1.185 116 H CA -0.988 55.117 56.048 0.095 0.000 1.174 116 H CB 1.326 31.148 29.762 0.099 0.000 1.857 116 H HN 0.087 nan 8.280 nan 0.000 0.565 117 E N 2.038 122.408 120.200 0.283 0.000 2.105 117 E HA 0.423 4.773 4.350 -0.000 0.000 0.285 117 E C -0.510 176.218 176.600 0.214 0.000 1.055 117 E CA -0.288 56.218 56.400 0.178 0.000 0.843 117 E CB 0.827 30.602 29.700 0.124 0.000 1.067 117 E HN 0.217 nan 8.360 nan 0.000 0.398 118 L N 2.631 123.948 121.223 0.157 0.000 2.346 118 L HA 0.456 4.796 4.340 -0.000 0.000 0.274 118 L C -0.218 176.713 176.870 0.101 0.000 1.007 118 L CA -0.912 54.019 54.840 0.152 0.000 0.818 118 L CB 2.284 44.424 42.059 0.135 0.000 1.284 118 L HN 0.494 nan 8.230 nan 0.000 0.424 119 T N 3.891 118.508 114.554 0.104 0.000 2.893 119 T HA 0.525 4.875 4.350 -0.000 0.000 0.324 119 T C -0.289 174.469 174.700 0.097 0.000 1.082 119 T CA -0.328 61.816 62.100 0.073 0.000 0.983 119 T CB 0.359 69.262 68.868 0.060 0.000 1.005 119 T HN 0.248 nan 8.240 nan 0.000 0.475 120 L N 4.373 125.664 121.223 0.113 0.000 2.295 120 L HA 0.633 4.973 4.340 -0.000 0.000 0.285 120 L C -0.293 176.738 176.870 0.267 0.000 1.035 120 L CA -0.926 54.034 54.840 0.201 0.000 0.806 120 L CB 1.525 43.776 42.059 0.320 0.000 1.214 120 L HN 0.492 nan 8.230 nan 0.000 0.426 121 I N 3.081 123.793 120.570 0.238 0.000 2.382 121 I HA 0.684 4.854 4.170 -0.000 0.000 0.285 121 I C -0.113 176.113 176.117 0.181 0.000 1.007 121 I CA -0.167 61.273 61.300 0.233 0.000 1.142 121 I CB 1.685 39.759 38.000 0.124 0.000 1.289 121 I HN 0.708 nan 8.210 nan 0.000 0.453 122 A N 4.398 127.342 122.820 0.207 0.000 2.588 122 A HA 0.473 4.793 4.320 -0.000 0.000 0.290 122 A C -0.158 177.384 177.584 -0.071 0.000 1.136 122 A CA -0.566 51.408 52.037 -0.105 0.000 0.681 122 A CB 1.332 20.002 19.000 -0.549 0.000 1.282 122 A HN 0.606 nan 8.150 nan 0.000 0.421 123 D N -0.106 120.217 120.400 -0.129 0.000 2.277 123 D HA 0.107 4.747 4.640 -0.000 0.000 0.208 123 D C -0.357 175.832 176.300 -0.185 0.000 0.962 123 D CA 1.785 55.722 54.000 -0.106 0.000 0.865 123 D CB 0.357 41.116 40.800 -0.067 0.000 0.939 123 D HN 0.567 nan 8.370 nan 0.000 0.510 124 D N -1.847 118.368 120.400 -0.309 0.000 2.648 124 D HA 0.332 4.972 4.640 -0.000 0.000 0.244 124 D C -1.784 174.264 176.300 -0.421 0.000 1.244 124 D CA -0.576 53.304 54.000 -0.200 0.000 0.772 124 D CB 1.023 41.694 40.800 -0.216 0.000 1.379 124 D HN -0.292 nan 8.370 nan 0.000 0.428 125 F N 0.251 120.195 119.950 -0.010 0.000 2.626 125 F HA 0.551 5.078 4.527 -0.000 0.000 0.311 125 F C 0.334 176.138 175.800 0.008 0.000 1.088 125 F CA -0.844 57.161 58.000 0.008 0.000 0.949 125 F CB 2.018 41.021 39.000 0.004 0.000 1.322 125 F HN 0.243 nan 8.300 nan 0.000 0.461 126 S N -0.499 115.328 115.700 0.212 0.000 2.654 126 S HA 0.388 4.857 4.470 -0.000 0.000 0.283 126 S C 0.679 175.344 174.600 0.108 0.000 1.180 126 S CA -0.679 57.594 58.200 0.122 0.000 1.021 126 S CB 1.770 65.021 63.200 0.084 0.000 1.018 126 S HN 0.760 nan 8.310 nan 0.000 0.532 127 E N 1.708 121.949 120.200 0.068 0.000 2.048 127 E HA -0.185 4.165 4.350 -0.000 0.000 0.202 127 E C 2.155 178.782 176.600 0.044 0.000 1.021 127 E CA 1.549 57.976 56.400 0.045 0.000 0.825 127 E CB -0.864 28.854 29.700 0.031 0.000 0.756 127 E HN 0.920 nan 8.360 nan 0.000 0.454 128 G N 0.649 109.477 108.800 0.045 0.000 2.475 128 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.220 128 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.220 128 G C 1.602 176.533 174.900 0.053 0.000 1.125 128 G CA 1.086 46.211 45.100 0.041 0.000 0.755 128 G HN 0.380 nan 8.290 nan 0.000 0.565 129 A N 0.688 123.559 122.820 0.084 0.000 1.873 129 A HA 0.042 4.362 4.320 -0.000 0.000 0.215 129 A C 2.439 180.080 177.584 0.094 0.000 1.186 129 A CA 1.638 53.747 52.037 0.121 0.000 0.616 129 A CB -0.388 18.741 19.000 0.215 0.000 0.823 129 A HN 0.356 nan 8.150 nan 0.000 0.442 130 R N -0.367 120.169 120.500 0.061 0.000 2.082 130 R HA -0.137 4.203 4.340 -0.000 0.000 0.228 130 R C 2.233 178.524 176.300 -0.015 0.000 1.140 130 R CA 1.703 57.786 56.100 -0.028 0.000 0.920 130 R CB -0.539 29.723 30.300 -0.064 0.000 0.828 130 R HN 0.666 nan 8.270 nan 0.000 0.430 131 E N 0.705 120.904 120.200 -0.002 0.000 2.113 131 E HA -0.291 4.059 4.350 -0.000 0.000 0.210 131 E C 2.007 178.610 176.600 0.004 0.000 1.040 131 E CA 1.754 58.153 56.400 -0.001 0.000 0.847 131 E CB -0.098 29.605 29.700 0.005 0.000 0.755 131 E HN 0.301 nan 8.360 nan 0.000 0.459 132 K N 0.329 120.739 120.400 0.016 0.000 2.009 132 K HA -0.148 4.172 4.320 -0.000 0.000 0.210 132 K C 2.282 178.894 176.600 0.020 0.000 1.049 132 K CA 1.498 57.797 56.287 0.019 0.000 0.929 132 K CB -0.327 32.190 32.500 0.028 0.000 0.714 132 K HN 0.006 nan 8.250 nan 0.000 0.440 133 V N 2.102 122.032 119.914 0.026 0.000 2.392 133 V HA -0.250 3.870 4.120 -0.000 0.000 0.249 133 V C 1.996 178.097 176.094 0.010 0.000 1.059 133 V CA 1.846 64.162 62.300 0.027 0.000 1.051 133 V CB -0.503 31.338 31.823 0.030 0.000 0.658 133 V HN 0.362 nan 8.190 nan 0.000 0.455 134 E N 0.280 120.475 120.200 -0.009 0.000 2.076 134 E HA -0.060 4.290 4.350 -0.000 0.000 0.190 134 E C 2.349 178.948 176.600 -0.002 0.000 0.979 134 E CA 0.958 57.350 56.400 -0.013 0.000 0.807 134 E CB -0.493 29.190 29.700 -0.028 0.000 0.761 134 E HN 0.618 nan 8.360 nan 0.000 0.454 135 G N 1.232 110.032 108.800 -0.000 0.000 2.501 135 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.220 135 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.220 135 G C 1.255 176.159 174.900 0.006 0.000 1.114 135 G CA 0.727 45.828 45.100 0.002 0.000 0.757 135 G HN 0.296 nan 8.290 nan 0.000 0.559 136 A N -0.178 122.650 122.820 0.013 0.000 2.577 136 A HA 0.553 4.873 4.320 -0.000 0.000 0.280 136 A C 1.560 179.163 177.584 0.033 0.000 1.331 136 A CA 0.762 52.811 52.037 0.020 0.000 0.935 136 A CB -0.561 18.453 19.000 0.025 0.000 1.082 136 A HN 1.490 nan 8.150 nan 0.000 0.525 137 G N -0.972 107.841 108.800 0.022 0.000 2.272 137 G HA2 0.080 4.040 3.960 -0.000 0.000 0.280 137 G HA3 0.080 4.040 3.960 -0.000 0.000 0.280 137 G C 0.497 175.415 174.900 0.029 0.000 1.067 137 G CA 0.449 45.562 45.100 0.022 0.000 0.902 137 G HN 1.444 nan 8.290 nan 0.000 0.500 138 G N -1.200 107.614 108.800 0.024 0.000 2.816 138 G HA2 0.993 4.953 3.960 -0.000 0.000 0.288 138 G HA3 0.993 4.953 3.960 -0.000 0.000 0.288 138 G C -0.167 174.731 174.900 -0.003 0.000 1.334 138 G CA 0.370 45.486 45.100 0.027 0.000 0.978 138 G HN 1.670 nan 8.290 nan 0.000 0.493 139 S N -1.989 113.705 115.700 -0.010 0.000 2.595 139 S HA 0.740 5.210 4.470 -0.000 0.000 0.281 139 S C -1.458 173.089 174.600 -0.088 0.000 1.117 139 S CA -0.760 57.409 58.200 -0.051 0.000 0.873 139 S CB 2.105 65.282 63.200 -0.038 0.000 1.108 139 S HN 0.775 nan 8.310 nan 0.000 0.477 140 V N 1.709 121.506 119.914 -0.194 0.000 2.407 140 V HA 0.458 4.578 4.120 -0.000 0.000 0.291 140 V C -0.695 175.202 176.094 -0.329 0.000 1.018 140 V CA -0.431 61.632 62.300 -0.395 0.000 0.842 140 V CB 1.390 32.707 31.823 -0.843 0.000 0.996 140 V HN 0.980 nan 8.190 nan 0.000 0.426 141 E N 3.994 124.108 120.200 -0.144 0.000 2.156 141 E HA 0.402 4.752 4.350 -0.000 0.000 0.279 141 E C -1.031 175.623 176.600 0.091 0.000 0.965 141 E CA -0.882 55.500 56.400 -0.030 0.000 0.789 141 E CB 2.186 31.901 29.700 0.026 0.000 1.098 141 E HN 0.356 nan 8.360 nan 0.000 0.397 142 L N 3.398 124.663 121.223 0.070 0.000 2.313 142 L HA 0.151 4.491 4.340 -0.000 0.000 0.282 142 L C 0.230 177.164 176.870 0.106 0.000 1.092 142 L CA 0.401 55.339 54.840 0.163 0.000 0.831 142 L CB 0.958 43.072 42.059 0.091 0.000 1.159 142 L HN 0.509 nan 8.230 nan 0.000 0.442 143 T N 3.140 117.761 114.554 0.112 0.000 2.663 143 T HA -0.030 4.320 4.350 -0.000 0.000 0.325 143 T C 1.033 175.753 174.700 0.034 0.000 1.059 143 T CA -0.165 61.971 62.100 0.060 0.000 1.039 143 T CB 0.294 69.189 68.868 0.044 0.000 0.996 143 T HN 0.585 nan 8.240 nan 0.000 0.539 144 D N 0.133 120.547 120.400 0.024 0.000 2.178 144 D HA -0.056 4.584 4.640 -0.000 0.000 0.202 144 D C 2.113 178.417 176.300 0.006 0.000 0.974 144 D CA 0.629 54.638 54.000 0.015 0.000 0.841 144 D CB -0.005 40.803 40.800 0.014 0.000 0.953 144 D HN 0.315 nan 8.370 nan 0.000 0.478 145 L N 1.006 122.232 121.223 0.005 0.000 2.093 145 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 145 L C 2.327 179.175 176.870 -0.037 0.000 1.085 145 L CA 1.250 56.086 54.840 -0.008 0.000 0.755 145 L CB -0.418 41.643 42.059 0.003 0.000 0.904 145 L HN 0.008 nan 8.230 nan 0.000 0.435 146 G N -0.701 108.082 108.800 -0.028 0.000 2.501 146 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.220 146 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.220 146 G C 0.955 175.841 174.900 -0.023 0.000 1.114 146 G CA 0.232 45.312 45.100 -0.033 0.000 0.757 146 G HN 0.515 nan 8.290 nan 0.000 0.559 147 E N 0.665 120.857 120.200 -0.013 0.000 2.441 147 E HA 0.037 4.386 4.350 -0.000 0.000 0.210 147 E C 0.053 176.643 176.600 -0.017 0.000 1.306 147 E CA 0.074 56.469 56.400 -0.009 0.000 1.307 147 E CB -0.044 29.655 29.700 -0.002 0.000 1.297 147 E HN 0.577 nan 8.360 nan 0.000 0.440 148 E N 1.237 121.417 120.200 -0.034 0.000 3.269 148 E HA 0.172 4.522 4.350 -0.000 0.000 0.221 148 E C -0.236 176.343 176.600 -0.035 0.000 1.113 148 E CA -0.163 56.215 56.400 -0.035 0.000 1.385 148 E CB 0.590 30.259 29.700 -0.052 0.000 1.345 148 E HN 0.003 nan 8.360 nan 0.000 0.435 149 R N 1.964 122.451 120.500 -0.022 0.000 2.724 149 R HA 0.309 4.648 4.340 -0.000 0.000 0.284 149 R C -0.482 175.814 176.300 -0.007 0.000 1.481 149 R CA -0.018 56.073 56.100 -0.015 0.000 1.652 149 R CB 0.835 31.128 30.300 -0.011 0.000 1.175 149 R HN 0.279 nan 8.270 nan 0.000 0.613 150 Q N 0.000 119.797 119.800 -0.005 0.000 2.315 150 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 150 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 150 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 150 Q HN 0.000 nan 8.270 nan 0.000 0.481