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 3i1t_1_L DATA FIRST_RESID 2 DATA SEQUENCE RLNTLSPAEG SKKAGKRLGR GIGSGLGKTG GRGHKGQKSR SGGGVRRGFE DATA SEQUENCE GGQMPLYRRL PKFGFTSRKA AITAEIRLSD LAKVEGGVVD LNTLKAANII DATA SEQUENCE GIQIEFAKVI LAGEVTTPVT VRGLRVTKGA RAAIEAAGGK IEE 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.300 176.300 -0.000 0.000 0.893 2 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 2 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 3 L N 0.032 121.255 121.223 -0.000 0.000 2.189 3 L HA 0.356 4.696 4.340 -0.000 0.000 0.199 3 L C 1.553 178.423 176.870 -0.000 0.000 1.074 3 L CA 1.492 56.332 54.840 -0.000 0.000 0.783 3 L CB -1.006 41.053 42.059 -0.000 0.000 0.955 3 L HN 0.547 nan 8.230 nan 0.000 0.460 4 N N 0.080 118.780 118.700 -0.000 0.000 1.300 4 N HA -0.362 4.378 4.740 -0.000 0.000 0.110 4 N C 0.169 175.679 175.510 -0.000 0.000 0.359 4 N CA 3.284 56.334 53.050 -0.000 0.000 0.807 4 N CB -0.770 37.716 38.487 -0.000 0.000 0.661 4 N HN 0.743 nan 8.380 nan 0.000 1.393 5 T N 0.410 114.964 114.554 -0.000 0.000 4.622 5 T HA 0.370 4.720 4.350 -0.000 0.000 0.223 5 T C -0.004 174.696 174.700 -0.000 0.000 0.939 5 T CA 0.219 62.319 62.100 -0.000 0.000 1.070 5 T CB -0.494 68.374 68.868 -0.000 0.000 1.391 5 T HN 0.237 nan 8.240 nan 0.000 1.063 6 L N 2.391 123.614 121.223 -0.000 0.000 2.491 6 L HA 0.530 4.870 4.340 -0.000 0.000 0.267 6 L C -0.334 176.536 176.870 -0.000 0.000 0.971 6 L CA -0.411 54.429 54.840 -0.000 0.000 0.857 6 L CB 1.864 43.923 42.059 -0.000 0.000 1.226 6 L HN 0.671 nan 8.230 nan 0.000 0.408 7 S N 4.532 120.232 115.700 -0.000 0.000 2.634 7 S HA 0.825 5.295 4.470 -0.000 0.000 0.296 7 S C -2.557 172.043 174.600 -0.000 0.000 1.104 7 S CA -0.959 57.241 58.200 -0.000 0.000 0.920 7 S CB 1.789 64.989 63.200 -0.000 0.000 1.111 7 S HN 0.510 nan 8.310 nan 0.000 0.493 8 P HA 0.512 nan 4.420 nan 0.000 0.277 8 P C 0.053 177.353 177.300 -0.000 0.000 1.271 8 P CA -0.485 62.615 63.100 -0.000 0.000 0.795 8 P CB 0.166 31.866 31.700 -0.000 0.000 1.101 9 A N 0.110 122.930 122.820 -0.000 0.000 2.504 9 A HA -0.012 4.308 4.320 -0.000 0.000 0.242 9 A C 0.445 178.029 177.584 -0.000 0.000 1.100 9 A CA 0.021 52.058 52.037 -0.000 0.000 0.786 9 A CB -0.493 18.507 19.000 -0.000 0.000 1.050 9 A HN 0.679 nan 8.150 nan 0.000 0.512 10 E N -0.403 119.797 120.200 -0.000 0.000 2.227 10 E HA 0.421 4.771 4.350 -0.000 0.000 0.282 10 E C 1.007 177.607 176.600 -0.000 0.000 1.015 10 E CA 0.498 56.898 56.400 -0.000 0.000 0.823 10 E CB 0.370 30.070 29.700 0.000 0.000 1.081 10 E HN 1.405 nan 8.360 nan 0.000 0.396 11 G N 3.199 111.999 108.800 -0.000 0.000 2.187 11 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.261 11 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.261 11 G C 0.788 175.688 174.900 -0.000 0.000 1.000 11 G CA 0.955 46.054 45.100 -0.000 0.000 0.718 11 G HN 0.645 nan 8.290 nan 0.000 0.519 12 S N -1.594 114.106 115.700 -0.000 0.000 2.496 12 S HA 0.303 4.773 4.470 -0.000 0.000 0.224 12 S C 0.950 175.550 174.600 -0.000 0.000 0.996 12 S CA 0.824 59.023 58.200 -0.000 0.000 0.927 12 S CB 0.555 63.755 63.200 -0.000 0.000 0.774 12 S HN 0.385 nan 8.310 nan 0.000 0.524 13 K N 0.945 121.345 120.400 -0.000 0.000 2.267 13 K HA 0.527 4.847 4.320 -0.000 0.000 0.246 13 K C -0.322 176.278 176.600 -0.001 0.000 0.954 13 K CA -0.613 55.674 56.287 -0.001 0.000 0.824 13 K CB 1.231 33.730 32.500 -0.001 0.000 1.167 13 K HN -0.125 nan 8.250 nan 0.000 0.431 14 K N 0.793 121.193 120.400 -0.001 0.000 2.706 14 K HA 0.307 4.627 4.320 -0.000 0.000 0.203 14 K C -0.251 176.348 176.600 -0.001 0.000 1.102 14 K CA -0.073 56.213 56.287 -0.001 0.000 1.058 14 K CB 0.463 32.962 32.500 -0.001 0.000 0.779 14 K HN 0.862 nan 8.250 nan 0.000 0.483 15 A N -0.034 122.786 122.820 -0.001 0.000 6.359 15 A HA -0.100 4.220 4.320 -0.000 0.000 0.256 15 A C 0.306 177.889 177.584 -0.001 0.000 2.122 15 A CA 0.553 52.590 52.037 -0.001 0.000 0.707 15 A CB -1.406 17.593 19.000 -0.001 0.000 1.048 15 A HN 0.421 nan 8.150 nan 0.000 0.373 16 G N -0.737 108.062 108.800 -0.002 0.000 2.643 16 G HA2 0.674 4.634 3.960 -0.000 0.000 0.305 16 G HA3 0.674 4.634 3.960 -0.000 0.000 0.305 16 G C -0.278 174.621 174.900 -0.002 0.000 1.387 16 G CA 0.007 45.105 45.100 -0.002 0.000 0.982 16 G HN 1.455 nan 8.290 nan 0.000 0.501 17 K N 2.943 123.341 120.400 -0.003 0.000 2.405 17 K HA 0.035 4.355 4.320 -0.000 0.000 0.273 17 K C 0.718 177.316 176.600 -0.004 0.000 1.116 17 K CA -0.146 56.139 56.287 -0.004 0.000 1.155 17 K CB 1.026 33.523 32.500 -0.004 0.000 0.858 17 K HN 0.368 nan 8.250 nan 0.000 0.477 18 R N 1.811 122.308 120.500 -0.004 0.000 2.070 18 R HA -0.022 4.318 4.340 -0.000 0.000 0.227 18 R C 0.494 176.790 176.300 -0.006 0.000 1.147 18 R CA 0.615 56.713 56.100 -0.004 0.000 0.924 18 R CB -0.998 29.300 30.300 -0.004 0.000 0.827 18 R HN 0.805 nan 8.270 nan 0.000 0.431 19 L N -0.990 120.229 121.223 -0.007 0.000 1.827 19 L HA -0.149 4.191 4.340 -0.000 0.000 0.479 19 L C -0.112 176.752 176.870 -0.010 0.000 1.002 19 L CA 0.928 55.763 54.840 -0.009 0.000 1.221 19 L CB -0.552 41.501 42.059 -0.010 0.000 1.417 19 L HN 0.702 nan 8.230 nan 0.000 0.749 20 G N 3.981 112.773 108.800 -0.012 0.000 2.368 20 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.290 20 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.290 20 G C -0.079 174.816 174.900 -0.008 0.000 1.098 20 G CA 0.513 45.605 45.100 -0.013 0.000 1.073 20 G HN 1.707 nan 8.290 nan 0.000 0.511 21 R N -0.606 119.890 120.500 -0.007 0.000 2.792 21 R HA 0.625 4.965 4.340 -0.000 0.000 0.285 21 R C 0.474 176.772 176.300 -0.003 0.000 1.207 21 R CA -0.222 55.876 56.100 -0.004 0.000 1.091 21 R CB 0.849 31.146 30.300 -0.003 0.000 1.263 21 R HN 2.027 nan 8.270 nan 0.000 0.403 22 G N 1.731 110.530 108.800 -0.002 0.000 2.728 22 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.294 22 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.294 22 G C -0.220 174.680 174.900 -0.001 0.000 1.342 22 G CA -0.081 45.018 45.100 -0.001 0.000 0.866 22 G HN 0.439 nan 8.290 nan 0.000 0.534 23 I N 0.665 121.236 120.570 0.001 0.000 3.194 23 I HA 0.283 4.453 4.170 -0.000 0.000 0.271 23 I C 2.903 179.020 176.117 0.001 0.000 1.150 23 I CA 1.800 63.101 61.300 0.002 0.000 1.440 23 I CB -0.618 37.384 38.000 0.004 0.000 1.276 23 I HN 0.842 nan 8.210 nan 0.000 0.457 24 G N 0.327 109.128 108.800 0.001 0.000 2.471 24 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.219 24 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.219 24 G C 1.742 176.642 174.900 -0.000 0.000 1.125 24 G CA 1.111 46.211 45.100 0.001 0.000 0.775 24 G HN 0.471 nan 8.290 nan 0.000 0.548 25 S N 0.000 115.700 115.700 -0.001 0.000 2.420 25 S HA 0.111 4.581 4.470 -0.000 0.000 0.237 25 S C 2.117 176.715 174.600 -0.003 0.000 1.023 25 S CA 1.388 59.587 58.200 -0.002 0.000 0.991 25 S CB -0.625 62.574 63.200 -0.003 0.000 0.792 25 S HN 1.648 nan 8.310 nan 0.000 0.488 26 G N 0.336 109.134 108.800 -0.003 0.000 2.143 26 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.249 26 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.249 26 G C 0.399 175.295 174.900 -0.007 0.000 0.981 26 G CA 0.477 45.575 45.100 -0.003 0.000 0.665 26 G HN 0.636 nan 8.290 nan 0.000 0.528 27 L N -0.740 120.478 121.223 -0.009 0.000 3.617 27 L HA 0.364 4.704 4.340 -0.000 0.000 0.336 27 L C 1.812 178.672 176.870 -0.018 0.000 1.141 27 L CA 0.115 54.946 54.840 -0.014 0.000 1.225 27 L CB 0.063 42.115 42.059 -0.013 0.000 1.725 27 L HN 0.347 nan 8.230 nan 0.000 0.621 28 G N 1.326 110.118 108.800 -0.013 0.000 2.568 28 G HA2 0.045 4.005 3.960 -0.000 0.000 0.231 28 G HA3 0.045 4.005 3.960 -0.000 0.000 0.231 28 G C 0.130 175.019 174.900 -0.019 0.000 1.261 28 G CA 0.384 45.477 45.100 -0.013 0.000 0.855 28 G HN 0.344 nan 8.290 nan 0.000 0.576 29 K N 0.291 120.680 120.400 -0.019 0.000 6.236 29 K HA -0.180 4.140 4.320 -0.000 0.000 0.607 29 K C 0.053 176.619 176.600 -0.056 0.000 1.570 29 K CA 1.026 57.297 56.287 -0.026 0.000 1.551 29 K CB -1.683 30.809 32.500 -0.013 0.000 1.812 29 K HN 2.658 nan 8.250 nan 0.000 0.338 30 T N -0.164 114.355 114.554 -0.059 0.000 0.709 30 T HA -0.104 4.246 4.350 -0.000 0.000 0.756 30 T C 0.434 175.095 174.700 -0.064 0.000 0.989 30 T CA 0.589 62.640 62.100 -0.081 0.000 3.990 30 T CB -1.287 67.485 68.868 -0.161 0.000 2.255 30 T HN 1.392 nan 8.240 nan 0.000 0.391 31 G N 2.708 111.481 108.800 -0.044 0.000 2.852 31 G HA2 0.562 4.522 3.960 -0.000 0.000 0.280 31 G HA3 0.562 4.522 3.960 -0.000 0.000 0.280 31 G C 1.395 176.274 174.900 -0.035 0.000 0.731 31 G CA 0.144 45.225 45.100 -0.033 0.000 2.037 31 G HN 2.517 nan 8.290 nan 0.000 0.560 32 G N 1.096 109.870 108.800 -0.043 0.000 2.366 32 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.299 32 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.299 32 G C 0.924 175.799 174.900 -0.041 0.000 1.020 32 G CA 0.469 45.545 45.100 -0.039 0.000 1.026 32 G HN 0.707 nan 8.290 nan 0.000 0.512 33 R N -0.829 119.633 120.500 -0.064 0.000 2.394 33 R HA 0.430 4.770 4.340 -0.000 0.000 0.220 33 R C 1.776 178.033 176.300 -0.071 0.000 0.887 33 R CA 0.769 56.837 56.100 -0.055 0.000 1.034 33 R CB 0.458 30.728 30.300 -0.050 0.000 1.179 33 R HN 1.481 nan 8.270 nan 0.000 0.561 34 G N 0.618 109.335 108.800 -0.138 0.000 2.542 34 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.235 34 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.235 34 G C -0.889 173.806 174.900 -0.341 0.000 1.286 34 G CA -0.187 44.802 45.100 -0.185 0.000 0.904 34 G HN 0.415 nan 8.290 nan 0.000 0.577 35 H N 0.371 119.444 119.070 0.006 0.000 2.754 35 H HA 0.752 5.308 4.556 -0.000 0.000 0.352 35 H C 0.905 176.237 175.328 0.007 0.000 1.213 35 H CA -0.064 55.987 56.048 0.006 0.000 1.244 35 H CB 1.044 30.809 29.762 0.005 0.000 1.843 35 H HN 0.961 nan 8.280 nan 0.000 0.587 36 K N -0.179 120.305 120.400 0.141 0.000 2.403 36 K HA -0.151 4.169 4.320 -0.000 0.000 0.203 36 K C 0.491 177.124 176.600 0.055 0.000 1.500 36 K CA 1.536 57.870 56.287 0.079 0.000 0.779 36 K CB -0.853 31.688 32.500 0.069 0.000 0.682 36 K HN 1.198 nan 8.250 nan 0.000 0.958 37 G N -0.393 108.433 108.800 0.044 0.000 2.781 37 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.683 37 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.683 37 G C 0.126 175.045 174.900 0.032 0.000 1.390 37 G CA 0.656 45.779 45.100 0.038 0.000 0.850 37 G HN 0.671 nan 8.290 nan 0.000 0.557 38 Q N -0.223 119.597 119.800 0.033 0.000 2.062 38 Q HA 0.049 4.389 4.340 -0.000 0.000 0.196 38 Q C 2.032 178.048 176.000 0.028 0.000 0.967 38 Q CA 1.212 57.034 55.803 0.031 0.000 0.832 38 Q CB -0.179 28.583 28.738 0.041 0.000 0.899 38 Q HN 0.538 nan 8.270 nan 0.000 0.442 39 K N 1.002 121.420 120.400 0.030 0.000 2.809 39 K HA -0.063 4.257 4.320 -0.000 0.000 0.224 39 K C 0.857 177.465 176.600 0.014 0.000 0.946 39 K CA 0.598 56.899 56.287 0.024 0.000 1.059 39 K CB 0.019 32.534 32.500 0.024 0.000 0.877 39 K HN 0.279 nan 8.250 nan 0.000 0.478 40 S N -0.539 115.169 115.700 0.013 0.000 3.420 40 S HA 0.156 4.626 4.470 -0.000 0.000 0.173 40 S C -0.322 174.281 174.600 0.006 0.000 0.800 40 S CA -0.747 57.456 58.200 0.005 0.000 0.963 40 S CB 0.140 63.343 63.200 0.006 0.000 1.236 40 S HN 0.137 nan 8.310 nan 0.000 0.827 41 R N 2.488 122.993 120.500 0.008 0.000 3.753 41 R HA -0.092 4.248 4.340 -0.000 0.000 0.108 41 R C 0.066 176.369 176.300 0.005 0.000 0.844 41 R CA 0.626 56.730 56.100 0.008 0.000 0.820 41 R CB -2.068 28.238 30.300 0.011 0.000 1.789 41 R HN 0.755 nan 8.270 nan 0.000 0.216 42 S N 1.915 117.617 115.700 0.003 0.000 3.448 42 S HA 0.144 4.614 4.470 -0.000 0.000 0.408 42 S C 1.092 175.693 174.600 0.002 0.000 1.128 42 S CA 1.171 59.371 58.200 0.002 0.000 1.339 42 S CB -0.532 62.669 63.200 0.001 0.000 0.915 42 S HN 1.399 nan 8.310 nan 0.000 0.546 43 G N 3.467 112.269 108.800 0.003 0.000 2.545 43 G HA2 0.079 4.039 3.960 -0.000 0.000 0.279 43 G HA3 0.079 4.039 3.960 -0.000 0.000 0.279 43 G C 0.092 174.995 174.900 0.006 0.000 1.131 43 G CA -0.249 44.853 45.100 0.003 0.000 1.100 43 G HN 1.420 nan 8.290 nan 0.000 0.525 44 G N -0.686 108.120 108.800 0.009 0.000 2.723 44 G HA2 1.043 5.003 3.960 -0.000 0.000 0.295 44 G HA3 1.043 5.003 3.960 -0.000 0.000 0.295 44 G C 0.080 174.992 174.900 0.021 0.000 1.464 44 G CA 0.329 45.437 45.100 0.014 0.000 1.012 44 G HN 2.100 nan 8.290 nan 0.000 0.522 45 G N -0.237 108.580 108.800 0.028 0.000 2.343 45 G HA2 0.528 4.488 3.960 -0.000 0.000 0.298 45 G HA3 0.528 4.488 3.960 -0.000 0.000 0.298 45 G C -0.269 174.663 174.900 0.054 0.000 1.644 45 G CA 0.112 45.238 45.100 0.044 0.000 0.958 45 G HN 1.816 nan 8.290 nan 0.000 0.702 46 V N -0.553 119.419 119.914 0.097 0.000 3.546 46 V HA 0.856 4.976 4.120 -0.000 0.000 0.296 46 V C 0.712 176.865 176.094 0.098 0.000 1.082 46 V CA -0.135 62.243 62.300 0.130 0.000 1.086 46 V CB 0.638 32.664 31.823 0.337 0.000 1.174 46 V HN 1.336 nan 8.190 nan 0.000 0.464 47 R N 0.706 121.266 120.500 0.100 0.000 2.532 47 R HA 0.544 4.884 4.340 -0.000 0.000 0.272 47 R C -0.026 176.338 176.300 0.106 0.000 1.032 47 R CA -0.858 55.285 56.100 0.073 0.000 1.089 47 R CB -0.016 30.306 30.300 0.036 0.000 1.098 47 R HN 0.819 nan 8.270 nan 0.000 0.526 48 R N 0.938 121.474 120.500 0.061 0.000 2.637 48 R HA 0.315 4.655 4.340 -0.000 0.000 0.331 48 R C 0.228 176.567 176.300 0.065 0.000 1.166 48 R CA 0.492 56.623 56.100 0.051 0.000 0.993 48 R CB -0.682 29.625 30.300 0.012 0.000 1.012 48 R HN 1.021 nan 8.270 nan 0.000 0.461 49 G N 1.851 110.735 108.800 0.141 0.000 2.834 49 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.217 49 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.217 49 G C -0.485 174.635 174.900 0.367 0.000 0.974 49 G CA -0.763 44.471 45.100 0.223 0.000 0.826 49 G HN 0.528 nan 8.290 nan 0.000 0.584 50 F N 1.452 121.469 119.950 0.111 0.000 2.422 50 F HA 0.669 5.196 4.527 -0.000 0.000 0.333 50 F C 0.706 176.538 175.800 0.053 0.000 1.095 50 F CA -0.650 57.398 58.000 0.080 0.000 1.038 50 F CB 1.369 40.401 39.000 0.054 0.000 1.156 50 F HN 0.017 nan 8.300 nan 0.000 0.483 51 E N 3.136 122.799 120.200 -0.895 0.000 2.968 51 E HA 0.245 4.595 4.350 -0.000 0.000 0.202 51 E C 0.710 176.796 176.600 -0.857 0.000 0.979 51 E CA 0.303 56.313 56.400 -0.649 0.000 1.192 51 E CB 1.108 30.632 29.700 -0.294 0.000 1.059 51 E HN 1.041 nan 8.360 nan 0.000 0.470 52 G N 0.149 107.897 108.800 -1.753 0.000 2.194 52 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.236 52 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.236 52 G C 0.901 175.665 174.900 -0.227 0.000 0.987 52 G CA -0.136 44.503 45.100 -0.769 0.000 0.635 52 G HN 0.742 nan 8.290 nan 0.000 0.520 53 G N -0.875 107.790 108.800 -0.224 0.000 2.797 53 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.195 53 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.195 53 G C 0.261 175.192 174.900 0.052 0.000 1.026 53 G CA 0.891 46.116 45.100 0.208 0.000 0.759 53 G HN 1.256 nan 8.290 nan 0.000 0.475 54 Q N 1.213 120.973 119.800 -0.068 0.000 2.262 54 Q HA 0.336 4.676 4.340 -0.000 0.000 0.298 54 Q C 0.785 176.744 176.000 -0.068 0.000 1.083 54 Q CA -0.287 55.476 55.803 -0.067 0.000 0.962 54 Q CB 0.190 28.871 28.738 -0.096 0.000 1.104 54 Q HN 0.395 nan 8.270 nan 0.000 0.376 55 M N 7.881 127.448 119.600 -0.054 0.000 2.508 55 M HA -0.066 4.414 4.480 -0.000 0.000 0.447 55 M C -2.260 173.946 176.300 -0.156 0.000 1.654 55 M CA -0.523 54.724 55.300 -0.089 0.000 0.944 55 M CB 0.037 32.589 32.600 -0.080 0.000 2.088 55 M HN 0.403 nan 8.290 nan 0.000 0.506 56 P HA -0.124 nan 4.420 nan 0.000 0.269 56 P C 0.772 177.865 177.300 -0.345 0.000 1.205 56 P CA -0.108 62.791 63.100 -0.335 0.000 0.780 56 P CB 0.400 31.666 31.700 -0.723 0.000 0.858 57 L N 2.814 123.940 121.223 -0.162 0.000 2.042 57 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 57 L C 2.238 179.075 176.870 -0.055 0.000 1.076 57 L CA 1.858 56.664 54.840 -0.057 0.000 0.749 57 L CB -1.474 40.613 42.059 0.047 0.000 0.893 57 L HN 0.493 nan 8.230 nan 0.000 0.432 58 Y N -2.004 118.292 120.300 -0.006 0.000 2.421 58 Y HA -0.015 4.535 4.550 0.000 0.000 0.292 58 Y C 2.346 178.235 175.900 -0.017 0.000 1.136 58 Y CA 0.743 58.833 58.100 -0.017 0.000 1.255 58 Y CB -0.788 37.663 38.460 -0.015 0.000 0.991 58 Y HN 0.038 nan 8.280 nan 0.000 0.552 59 R N 0.609 120.814 120.500 -0.492 0.000 2.140 59 R HA 0.095 4.435 4.340 -0.000 0.000 0.213 59 R C 2.188 178.397 176.300 -0.151 0.000 1.059 59 R CA 0.705 56.634 56.100 -0.286 0.000 1.000 59 R CB -0.047 30.036 30.300 -0.362 0.000 0.910 59 R HN 0.414 nan 8.270 nan 0.000 0.455 60 R N 0.281 120.694 120.500 -0.145 0.000 2.081 60 R HA -0.059 4.281 4.340 -0.000 0.000 0.235 60 R C 0.280 176.553 176.300 -0.045 0.000 1.131 60 R CA 0.786 56.839 56.100 -0.078 0.000 0.960 60 R CB -0.411 29.850 30.300 -0.065 0.000 0.856 60 R HN -0.045 nan 8.270 nan 0.000 0.436 61 L N 2.602 123.804 121.223 -0.035 0.000 2.371 61 L HA 0.220 4.560 4.340 -0.000 0.000 0.272 61 L C -1.608 175.250 176.870 -0.021 0.000 1.124 61 L CA -2.052 52.781 54.840 -0.011 0.000 0.816 61 L CB 0.437 42.500 42.059 0.007 0.000 1.129 61 L HN 0.033 nan 8.230 nan 0.000 0.448 62 P HA 0.213 nan 4.420 nan 0.000 0.293 62 P C -1.535 175.707 177.300 -0.097 0.000 1.298 62 P CA -0.595 62.488 63.100 -0.028 0.000 0.757 62 P CB 0.453 32.157 31.700 0.007 0.000 1.262 63 K N -0.294 120.038 120.400 -0.113 0.000 2.579 63 K HA 0.371 4.691 4.320 -0.000 0.000 0.250 63 K C -0.237 176.259 176.600 -0.173 0.000 0.952 63 K CA -0.630 55.503 56.287 -0.257 0.000 0.857 63 K CB 0.631 33.031 32.500 -0.167 0.000 1.123 63 K HN 0.242 nan 8.250 nan 0.000 0.433 64 F N 0.582 120.559 119.950 0.045 0.000 2.740 64 F HA 0.301 4.828 4.527 0.000 0.000 0.294 64 F C 0.716 176.563 175.800 0.078 0.000 1.225 64 F CA -1.236 56.793 58.000 0.047 0.000 1.426 64 F CB -0.849 38.175 39.000 0.040 0.000 1.021 64 F HN 0.650 nan 8.300 nan 0.000 0.508 65 G N 0.959 109.822 108.800 0.104 0.000 2.614 65 G HA2 0.195 4.155 3.960 -0.000 0.000 0.229 65 G HA3 0.195 4.155 3.960 -0.000 0.000 0.229 65 G C -1.133 173.975 174.900 0.346 0.000 1.232 65 G CA 0.499 45.700 45.100 0.168 0.000 0.857 65 G HN 0.564 nan 8.290 nan 0.000 0.560 66 F N -0.382 119.631 119.950 0.105 0.000 3.008 66 F HA 0.442 4.969 4.527 -0.000 0.000 0.337 66 F C -0.406 175.432 175.800 0.064 0.000 1.105 66 F CA -0.134 57.911 58.000 0.075 0.000 0.866 66 F CB 0.573 39.618 39.000 0.076 0.000 1.571 66 F HN 1.064 nan 8.300 nan 0.000 0.448 67 T N -0.410 113.513 114.554 -1.050 0.000 2.896 67 T HA 0.581 4.931 4.350 -0.000 0.000 0.297 67 T C 0.046 174.207 174.700 -0.898 0.000 1.108 67 T CA 0.073 61.756 62.100 -0.694 0.000 1.004 67 T CB 1.710 70.349 68.868 -0.381 0.000 1.159 67 T HN 0.559 nan 8.240 nan 0.000 0.499 68 S N 0.792 116.260 115.700 -0.386 0.000 2.335 68 S HA 0.060 4.530 4.470 -0.000 0.000 0.217 68 S C 1.266 175.748 174.600 -0.196 0.000 1.032 68 S CA 0.434 58.501 58.200 -0.222 0.000 0.985 68 S CB -0.566 62.572 63.200 -0.103 0.000 0.896 68 S HN 0.829 nan 8.310 nan 0.000 0.445 69 R N 0.464 120.867 120.500 -0.162 0.000 3.953 69 R HA -0.132 4.208 4.340 -0.000 0.000 0.340 69 R C 0.259 176.528 176.300 -0.052 0.000 1.195 69 R CA 1.142 57.182 56.100 -0.100 0.000 0.929 69 R CB -1.665 28.571 30.300 -0.106 0.000 1.402 69 R HN 0.555 nan 8.270 nan 0.000 0.540 70 K N -1.732 118.635 120.400 -0.055 0.000 2.684 70 K HA 0.346 4.666 4.320 -0.000 0.000 0.189 70 K C 0.516 177.087 176.600 -0.048 0.000 1.154 70 K CA 0.706 56.963 56.287 -0.049 0.000 1.109 70 K CB 0.550 32.996 32.500 -0.091 0.000 0.826 70 K HN 0.137 nan 8.250 nan 0.000 0.501 71 A N -0.419 122.383 122.820 -0.031 0.000 2.242 71 A HA 0.368 4.688 4.320 -0.000 0.000 0.205 71 A C 1.673 179.258 177.584 0.002 0.000 1.353 71 A CA 0.589 52.616 52.037 -0.016 0.000 1.005 71 A CB 0.252 19.236 19.000 -0.028 0.000 1.127 71 A HN 0.204 nan 8.150 nan 0.000 0.498 72 A N 0.547 123.365 122.820 -0.004 0.000 2.172 72 A HA 0.131 4.451 4.320 -0.000 0.000 0.216 72 A C 1.724 179.322 177.584 0.024 0.000 1.154 72 A CA 1.485 53.524 52.037 0.003 0.000 0.701 72 A CB -0.767 18.228 19.000 -0.009 0.000 0.789 72 A HN 1.021 nan 8.150 nan 0.000 0.465 73 I N -6.168 114.431 120.570 0.048 0.000 4.456 73 I HA 0.218 4.388 4.170 -0.000 0.000 0.329 73 I C 0.027 176.216 176.117 0.121 0.000 1.313 73 I CA -0.030 61.317 61.300 0.079 0.000 1.205 73 I CB 0.308 38.371 38.000 0.104 0.000 1.179 73 I HN -0.130 nan 8.210 nan 0.000 0.419 74 T N 3.516 118.140 114.554 0.118 0.000 2.723 74 T HA 0.663 5.013 4.350 -0.000 0.000 0.297 74 T C 0.325 175.071 174.700 0.077 0.000 0.925 74 T CA -0.121 62.060 62.100 0.135 0.000 1.030 74 T CB 1.097 70.004 68.868 0.065 0.000 0.905 74 T HN 0.428 nan 8.240 nan 0.000 0.502 75 A N 3.625 126.492 122.820 0.079 0.000 2.298 75 A HA 0.778 5.098 4.320 -0.000 0.000 0.302 75 A C 0.016 177.625 177.584 0.042 0.000 1.177 75 A CA -0.866 51.199 52.037 0.047 0.000 0.912 75 A CB 0.684 19.707 19.000 0.038 0.000 1.331 75 A HN 0.852 nan 8.150 nan 0.000 0.504 76 E N 0.112 120.329 120.200 0.028 0.000 2.265 76 E HA 0.568 4.918 4.350 -0.000 0.000 0.262 76 E C -1.471 175.140 176.600 0.018 0.000 0.889 76 E CA -0.484 55.930 56.400 0.024 0.000 0.789 76 E CB 0.918 30.628 29.700 0.017 0.000 1.221 76 E HN 0.492 nan 8.360 nan 0.000 0.414 77 I N 2.649 123.230 120.570 0.019 0.000 2.612 77 I HA 0.417 4.587 4.170 -0.000 0.000 0.295 77 I C 0.645 176.769 176.117 0.011 0.000 1.011 77 I CA -0.834 60.474 61.300 0.014 0.000 1.326 77 I CB 1.027 39.036 38.000 0.014 0.000 1.427 77 I HN 0.453 nan 8.210 nan 0.000 0.537 78 R N 3.123 123.628 120.500 0.009 0.000 2.832 78 R HA 0.425 4.765 4.340 -0.000 0.000 0.271 78 R C 0.308 176.612 176.300 0.006 0.000 0.996 78 R CA -0.945 55.160 56.100 0.007 0.000 0.977 78 R CB 1.725 32.029 30.300 0.006 0.000 1.168 78 R HN 0.579 nan 8.270 nan 0.000 0.482 79 L N 1.512 122.739 121.223 0.006 0.000 2.749 79 L HA -0.069 4.271 4.340 -0.000 0.000 0.245 79 L C 1.054 177.926 176.870 0.004 0.000 1.156 79 L CA 0.879 55.722 54.840 0.005 0.000 0.890 79 L CB 0.018 42.079 42.059 0.004 0.000 1.036 79 L HN 0.653 nan 8.230 nan 0.000 0.441 80 S N -3.826 111.876 115.700 0.004 0.000 2.568 80 S HA 0.153 4.623 4.470 -0.000 0.000 0.232 80 S C 0.369 174.970 174.600 0.003 0.000 0.975 80 S CA -0.614 57.588 58.200 0.003 0.000 0.949 80 S CB 0.193 63.395 63.200 0.003 0.000 0.829 80 S HN 0.264 nan 8.310 nan 0.000 0.479 81 D N 1.489 121.891 120.400 0.003 0.000 3.180 81 D HA 0.415 5.055 4.640 -0.000 0.000 0.226 81 D C 1.563 177.865 176.300 0.003 0.000 1.252 81 D CA 0.265 54.267 54.000 0.003 0.000 1.287 81 D CB -0.818 39.984 40.800 0.004 0.000 0.919 81 D HN 0.161 nan 8.370 nan 0.000 0.186 82 L N 0.884 122.109 121.223 0.003 0.000 3.432 82 L HA -0.397 3.943 4.340 -0.000 0.000 0.082 82 L C 2.197 179.068 176.870 0.002 0.000 4.371 82 L CA 2.948 57.790 54.840 0.003 0.000 0.630 82 L CB -2.182 39.879 42.059 0.003 0.000 3.500 82 L HN 0.280 nan 8.230 nan 0.000 0.621 83 A N -0.261 122.560 122.820 0.002 0.000 1.892 83 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 83 A C 1.538 179.123 177.584 0.001 0.000 1.188 83 A CA 1.911 53.949 52.037 0.001 0.000 0.631 83 A CB -0.547 18.453 19.000 0.001 0.000 0.822 83 A HN 0.490 nan 8.150 nan 0.000 0.447 84 K N -0.027 120.373 120.400 0.001 0.000 2.351 84 K HA 0.284 4.604 4.320 -0.000 0.000 0.287 84 K C -0.535 176.065 176.600 0.000 0.000 1.068 84 K CA 0.541 56.829 56.287 0.001 0.000 0.998 84 K CB 0.204 32.705 32.500 0.001 0.000 0.968 84 K HN 0.248 nan 8.250 nan 0.000 0.464 85 V N 4.627 124.541 119.914 -0.001 0.000 5.949 85 V HA -0.025 4.095 4.120 -0.000 0.000 0.943 85 V C -0.235 175.858 176.094 -0.002 0.000 2.619 85 V CA -0.041 62.258 62.300 -0.001 0.000 4.852 85 V CB -0.413 31.409 31.823 -0.001 0.000 0.290 85 V HN 1.049 nan 8.190 nan 0.000 0.671 86 E N 0.348 120.547 120.200 -0.001 0.000 4.540 86 E HA -0.267 4.083 4.350 -0.000 0.000 0.175 86 E C 1.144 177.743 176.600 -0.001 0.000 1.236 86 E CA 2.471 58.870 56.400 -0.002 0.000 2.396 86 E CB -1.515 28.184 29.700 -0.002 0.000 1.797 86 E HN 1.464 nan 8.360 nan 0.000 0.437 87 G N -0.480 108.319 108.800 -0.002 0.000 3.815 87 G HA2 0.102 4.062 3.960 -0.000 0.000 0.112 87 G HA3 0.102 4.062 3.960 -0.000 0.000 0.112 87 G C 0.447 175.346 174.900 -0.002 0.000 2.124 87 G CA 0.505 45.604 45.100 -0.001 0.000 0.991 87 G HN 0.775 nan 8.290 nan 0.000 0.287 88 G N 1.233 110.032 108.800 -0.002 0.000 2.230 88 G HA2 0.524 4.484 3.960 -0.000 0.000 0.282 88 G HA3 0.524 4.484 3.960 -0.000 0.000 0.282 88 G C 0.649 175.548 174.900 -0.003 0.000 0.999 88 G CA 1.413 46.512 45.100 -0.003 0.000 1.326 88 G HN 1.853 nan 8.290 nan 0.000 0.397 89 V N 1.676 121.588 119.914 -0.002 0.000 3.718 89 V HA -0.258 3.862 4.120 -0.000 0.000 0.530 89 V C 0.643 176.736 176.094 -0.003 0.000 0.682 89 V CA 1.076 63.374 62.300 -0.003 0.000 2.090 89 V CB 0.003 31.824 31.823 -0.004 0.000 2.494 89 V HN 0.975 nan 8.190 nan 0.000 0.517 90 V N 6.567 126.479 119.914 -0.003 0.000 2.306 90 V HA 0.254 4.374 4.120 -0.000 0.000 0.286 90 V C 0.725 176.816 176.094 -0.005 0.000 1.404 90 V CA 0.515 62.814 62.300 -0.003 0.000 1.467 90 V CB 0.279 32.102 31.823 -0.000 0.000 1.459 90 V HN 0.925 nan 8.190 nan 0.000 0.518 91 D N 0.930 121.326 120.400 -0.008 0.000 2.370 91 D HA -0.008 4.632 4.640 -0.000 0.000 0.235 91 D C 1.459 177.750 176.300 -0.015 0.000 1.228 91 D CA 0.102 54.095 54.000 -0.011 0.000 0.884 91 D CB 1.025 41.817 40.800 -0.013 0.000 1.201 91 D HN 0.237 nan 8.370 nan 0.000 0.456 92 L N 1.506 122.716 121.223 -0.022 0.000 1.987 92 L HA -0.336 4.004 4.340 -0.000 0.000 0.230 92 L C 1.898 178.749 176.870 -0.031 0.000 1.089 92 L CA 1.811 56.632 54.840 -0.032 0.000 0.802 92 L CB -1.401 40.629 42.059 -0.049 0.000 0.905 92 L HN 0.535 nan 8.230 nan 0.000 0.441 93 N N -1.407 117.274 118.700 -0.032 0.000 1.896 93 N HA -0.005 4.735 4.740 -0.000 0.000 0.244 93 N C 1.060 176.560 175.510 -0.017 0.000 1.164 93 N CA 0.865 53.899 53.050 -0.026 0.000 0.981 93 N CB -0.752 37.717 38.487 -0.029 0.000 1.319 93 N HN 0.267 nan 8.380 nan 0.000 0.437 94 T N 0.008 114.553 114.554 -0.016 0.000 12.724 94 T HA -0.222 4.128 4.350 -0.000 0.000 0.418 94 T C 1.364 176.059 174.700 -0.009 0.000 1.446 94 T CA 2.215 64.309 62.100 -0.011 0.000 2.382 94 T CB -1.685 67.177 68.868 -0.010 0.000 2.829 94 T HN 0.429 nan 8.240 nan 0.000 0.744 95 L N 1.309 122.527 121.223 -0.008 0.000 2.089 95 L HA -0.224 4.116 4.340 -0.000 0.000 0.213 95 L C 2.535 179.402 176.870 -0.005 0.000 1.079 95 L CA 2.279 57.116 54.840 -0.005 0.000 0.758 95 L CB -0.739 41.318 42.059 -0.003 0.000 0.891 95 L HN 0.440 nan 8.230 nan 0.000 0.433 96 K N 0.742 121.137 120.400 -0.008 0.000 1.969 96 K HA -0.146 4.174 4.320 -0.000 0.000 0.216 96 K C 2.196 178.792 176.600 -0.007 0.000 1.048 96 K CA 1.577 57.860 56.287 -0.007 0.000 0.948 96 K CB -0.455 32.038 32.500 -0.011 0.000 0.726 96 K HN 0.282 nan 8.250 nan 0.000 0.442 97 A N 0.998 123.814 122.820 -0.008 0.000 2.178 97 A HA -0.017 4.303 4.320 -0.000 0.000 0.218 97 A C 1.428 179.009 177.584 -0.005 0.000 1.157 97 A CA 1.390 53.423 52.037 -0.007 0.000 0.689 97 A CB -0.337 18.658 19.000 -0.008 0.000 0.787 97 A HN 0.342 nan 8.150 nan 0.000 0.465 98 A N 1.092 123.909 122.820 -0.005 0.000 3.290 98 A HA 0.450 4.770 4.320 -0.000 0.000 0.297 98 A C 0.237 177.819 177.584 -0.003 0.000 1.285 98 A CA -0.288 51.747 52.037 -0.004 0.000 1.060 98 A CB -1.123 17.875 19.000 -0.004 0.000 1.114 98 A HN 0.754 nan 8.150 nan 0.000 0.601 99 N N 0.137 118.835 118.700 -0.003 0.000 2.770 99 N HA -0.125 4.615 4.740 -0.000 0.000 0.283 99 N C -0.629 174.881 175.510 -0.001 0.000 1.009 99 N CA 1.441 54.490 53.050 -0.002 0.000 0.828 99 N CB -1.292 37.195 38.487 -0.001 0.000 0.939 99 N HN 0.878 nan 8.380 nan 0.000 0.580 100 I N -0.381 120.189 120.570 -0.001 0.000 2.639 100 I HA 0.351 4.521 4.170 -0.000 0.000 0.293 100 I C -0.169 175.949 176.117 0.001 0.000 1.762 100 I CA -0.720 60.581 61.300 0.001 0.000 0.993 100 I CB 0.888 38.889 38.000 0.001 0.000 1.518 100 I HN 0.191 nan 8.210 nan 0.000 0.517 101 I N 4.154 124.726 120.570 0.004 0.000 4.686 101 I HA -0.031 4.139 4.170 -0.000 0.000 0.044 101 I C 0.731 176.851 176.117 0.005 0.000 0.627 101 I CA 1.694 62.998 61.300 0.006 0.000 0.794 101 I CB -2.135 35.867 38.000 0.004 0.000 0.760 101 I HN 1.991 nan 8.210 nan 0.000 0.161 102 G N 0.876 109.677 108.800 0.002 0.000 3.069 102 G HA2 0.160 4.120 3.960 -0.000 0.000 0.686 102 G HA3 0.160 4.120 3.960 -0.000 0.000 0.686 102 G C 0.193 175.092 174.900 -0.002 0.000 1.161 102 G CA -0.197 44.903 45.100 0.001 0.000 0.804 102 G HN 0.689 nan 8.290 nan 0.000 0.608 103 I N 0.540 121.108 120.570 -0.004 0.000 2.530 103 I HA -0.185 3.985 4.170 -0.000 0.000 0.257 103 I C 2.604 178.717 176.117 -0.007 0.000 1.179 103 I CA 1.858 63.153 61.300 -0.008 0.000 1.440 103 I CB -0.630 37.366 38.000 -0.008 0.000 1.087 103 I HN 0.598 nan 8.210 nan 0.000 0.440 104 Q N 1.223 121.023 119.800 -0.001 0.000 2.084 104 Q HA -0.014 4.326 4.340 -0.000 0.000 0.202 104 Q C 1.341 177.345 176.000 0.007 0.000 0.978 104 Q CA 0.783 56.588 55.803 0.004 0.000 0.844 104 Q CB -0.552 28.191 28.738 0.008 0.000 0.898 104 Q HN 0.431 nan 8.270 nan 0.000 0.426 105 I N 1.681 122.257 120.570 0.009 0.000 3.205 105 I HA -0.155 4.015 4.170 -0.000 0.000 0.287 105 I C 1.154 177.266 176.117 -0.010 0.000 1.266 105 I CA 0.984 62.296 61.300 0.020 0.000 1.378 105 I CB -0.060 37.952 38.000 0.020 0.000 1.347 105 I HN 0.306 nan 8.210 nan 0.000 0.603 106 E N 1.491 121.687 120.200 -0.007 0.000 2.673 106 E HA 0.239 4.589 4.350 -0.000 0.000 0.215 106 E C -1.121 175.202 176.600 -0.461 0.000 0.935 106 E CA 0.068 56.354 56.400 -0.191 0.000 1.341 106 E CB 0.810 30.416 29.700 -0.158 0.000 1.277 106 E HN 0.399 nan 8.360 nan 0.000 0.667 107 F N 0.570 120.519 119.950 -0.001 0.000 2.608 107 F HA 0.675 5.202 4.527 -0.000 0.000 0.309 107 F C -0.770 175.030 175.800 -0.001 0.000 1.103 107 F CA -1.022 56.978 58.000 -0.000 0.000 0.954 107 F CB 2.125 41.126 39.000 0.000 0.000 1.267 107 F HN -0.163 nan 8.300 nan 0.000 0.444 108 A N 3.307 126.235 122.820 0.180 0.000 2.427 108 A HA 0.738 5.058 4.320 -0.000 0.000 0.298 108 A C -0.949 176.685 177.584 0.084 0.000 1.036 108 A CA -0.781 51.315 52.037 0.098 0.000 0.701 108 A CB 1.714 20.743 19.000 0.049 0.000 1.250 108 A HN 0.529 nan 8.150 nan 0.000 0.412 109 K N 0.526 120.962 120.400 0.061 0.000 2.646 109 K HA 0.707 5.027 4.320 -0.000 0.000 0.270 109 K C 0.474 177.092 176.600 0.031 0.000 1.026 109 K CA -0.256 56.056 56.287 0.043 0.000 1.043 109 K CB 1.265 33.783 32.500 0.031 0.000 1.383 109 K HN 0.480 nan 8.250 nan 0.000 0.513 110 V N 0.246 120.174 119.914 0.023 0.000 3.155 110 V HA 0.030 4.150 4.120 -0.000 0.000 0.225 110 V C 0.644 176.746 176.094 0.013 0.000 1.462 110 V CA 0.102 62.413 62.300 0.017 0.000 1.270 110 V CB -0.202 31.631 31.823 0.016 0.000 1.112 110 V HN 0.786 nan 8.190 nan 0.000 0.479 111 I N 0.692 121.269 120.570 0.012 0.000 4.003 111 I HA -0.269 3.901 4.170 -0.000 0.000 0.134 111 I C -0.385 175.737 176.117 0.007 0.000 1.035 111 I CA 1.378 62.683 61.300 0.008 0.000 2.692 111 I CB -1.203 36.801 38.000 0.008 0.000 1.407 111 I HN 0.411 nan 8.210 nan 0.000 0.344 112 L N -1.025 120.201 121.223 0.006 0.000 2.441 112 L HA 0.808 5.148 4.340 -0.000 0.000 0.270 112 L C 0.251 177.123 176.870 0.004 0.000 0.973 112 L CA -0.247 54.596 54.840 0.005 0.000 0.842 112 L CB 1.569 43.630 42.059 0.004 0.000 1.239 112 L HN 0.941 nan 8.230 nan 0.000 0.406 113 A N 3.040 125.862 122.820 0.004 0.000 1.969 113 A HA 0.802 5.122 4.320 -0.000 0.000 0.205 113 A C 1.274 178.860 177.584 0.003 0.000 1.364 113 A CA 0.945 52.984 52.037 0.004 0.000 0.756 113 A CB 0.160 19.162 19.000 0.004 0.000 0.988 113 A HN 1.135 nan 8.150 nan 0.000 0.490 114 G N -0.915 107.887 108.800 0.003 0.000 3.358 114 G HA2 0.160 4.120 3.960 -0.000 0.000 0.106 114 G HA3 0.160 4.120 3.960 -0.000 0.000 0.106 114 G C -0.795 174.107 174.900 0.003 0.000 1.614 114 G CA 0.005 45.106 45.100 0.003 0.000 1.046 114 G HN 0.259 nan 8.290 nan 0.000 0.320 115 E N 0.252 120.454 120.200 0.002 0.000 2.565 115 E HA 0.306 4.656 4.350 -0.000 0.000 0.268 115 E C 0.880 177.482 176.600 0.002 0.000 1.000 115 E CA 0.980 57.381 56.400 0.002 0.000 0.964 115 E CB 1.976 31.677 29.700 0.002 0.000 0.955 115 E HN 0.615 nan 8.360 nan 0.000 0.459 116 V N 1.640 121.555 119.914 0.002 0.000 3.054 116 V HA -0.027 4.093 4.120 -0.000 0.000 0.227 116 V C 0.646 176.741 176.094 0.002 0.000 1.252 116 V CA 1.433 63.734 62.300 0.002 0.000 1.279 116 V CB -0.209 31.615 31.823 0.002 0.000 1.118 116 V HN 0.983 nan 8.190 nan 0.000 0.504 117 T N 0.982 115.537 114.554 0.001 0.000 12.488 117 T HA -0.367 3.983 4.350 -0.000 0.000 0.373 117 T C 0.700 175.400 174.700 0.001 0.000 1.479 117 T CA 2.007 64.108 62.100 0.001 0.000 2.093 117 T CB -2.037 66.832 68.868 0.001 0.000 2.477 117 T HN 1.051 nan 8.240 nan 0.000 0.344 118 T N 4.836 119.391 114.554 0.001 0.000 2.831 118 T HA 0.264 4.614 4.350 -0.000 0.000 0.291 118 T C -2.282 172.419 174.700 0.001 0.000 0.981 118 T CA -1.055 61.046 62.100 0.001 0.000 1.174 118 T CB 0.225 69.093 68.868 0.000 0.000 0.929 118 T HN 0.306 nan 8.240 nan 0.000 0.532 119 P HA 0.140 nan 4.420 nan 0.000 0.246 119 P C -0.186 177.115 177.300 0.001 0.000 1.675 119 P CA -0.225 62.876 63.100 0.001 0.000 0.908 119 P CB -0.418 31.282 31.700 0.001 0.000 1.890 120 V N -0.388 119.527 119.914 0.001 0.000 3.139 120 V HA 0.052 4.172 4.120 -0.000 0.000 0.307 120 V C 1.174 177.269 176.094 0.001 0.000 1.095 120 V CA 0.294 62.594 62.300 0.001 0.000 1.160 120 V CB 0.586 32.409 31.823 0.000 0.000 1.003 120 V HN 0.160 nan 8.190 nan 0.000 0.489 121 T N 2.138 116.693 114.554 0.001 0.000 2.795 121 T HA 0.472 4.822 4.350 -0.000 0.000 0.282 121 T C -0.503 174.198 174.700 0.001 0.000 0.980 121 T CA -0.602 61.499 62.100 0.001 0.000 1.012 121 T CB 0.967 69.835 68.868 0.001 0.000 0.936 121 T HN 0.785 nan 8.240 nan 0.000 0.457 122 V N 5.114 125.030 119.914 0.003 0.000 2.389 122 V HA 0.590 4.710 4.120 -0.000 0.000 0.264 122 V C 0.260 176.356 176.094 0.003 0.000 1.049 122 V CA -0.726 61.576 62.300 0.004 0.000 0.932 122 V CB -0.054 31.773 31.823 0.006 0.000 1.011 122 V HN 0.761 nan 8.190 nan 0.000 0.475 123 R N 3.574 124.074 120.500 0.000 0.000 2.532 123 R HA 0.598 4.938 4.340 -0.000 0.000 0.295 123 R C 1.162 177.460 176.300 -0.004 0.000 0.968 123 R CA -0.205 55.895 56.100 -0.002 0.000 0.916 123 R CB 1.729 32.026 30.300 -0.005 0.000 1.124 123 R HN 1.239 nan 8.270 nan 0.000 0.463 124 G N 1.953 110.751 108.800 -0.003 0.000 2.187 124 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.261 124 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.261 124 G C 0.070 174.970 174.900 -0.000 0.000 1.000 124 G CA 0.574 45.669 45.100 -0.008 0.000 0.718 124 G HN 0.392 nan 8.290 nan 0.000 0.519 125 L N -2.087 119.143 121.223 0.012 0.000 2.341 125 L HA 0.835 5.175 4.340 -0.000 0.000 0.267 125 L C 0.812 177.705 176.870 0.039 0.000 1.022 125 L CA -1.426 53.429 54.840 0.025 0.000 0.844 125 L CB 1.190 43.260 42.059 0.019 0.000 1.436 125 L HN 0.014 nan 8.230 nan 0.000 0.483 126 R N 0.245 120.773 120.500 0.047 0.000 2.422 126 R HA 0.501 4.841 4.340 -0.000 0.000 0.307 126 R C -1.281 175.038 176.300 0.032 0.000 1.004 126 R CA -0.342 55.786 56.100 0.046 0.000 0.882 126 R CB 2.082 32.420 30.300 0.064 0.000 1.164 126 R HN 0.281 nan 8.270 nan 0.000 0.489 127 V N 3.103 123.032 119.914 0.024 0.000 2.532 127 V HA 0.363 4.483 4.120 -0.000 0.000 0.295 127 V C 0.127 176.230 176.094 0.015 0.000 1.041 127 V CA -0.232 62.079 62.300 0.018 0.000 0.926 127 V CB 2.059 33.890 31.823 0.014 0.000 0.992 127 V HN 0.799 nan 8.190 nan 0.000 0.457 128 T N 6.154 120.715 114.554 0.012 0.000 2.906 128 T HA 0.035 4.385 4.350 -0.000 0.000 0.320 128 T C 1.324 176.028 174.700 0.007 0.000 1.088 128 T CA 0.542 62.648 62.100 0.009 0.000 1.120 128 T CB 0.396 69.268 68.868 0.007 0.000 1.000 128 T HN 0.931 nan 8.240 nan 0.000 0.550 129 K N 1.229 121.633 120.400 0.006 0.000 2.147 129 K HA -0.055 4.265 4.320 -0.000 0.000 0.205 129 K C 2.216 178.818 176.600 0.004 0.000 1.049 129 K CA 1.508 57.798 56.287 0.005 0.000 0.936 129 K CB -0.422 32.080 32.500 0.004 0.000 0.722 129 K HN 0.620 nan 8.250 nan 0.000 0.446 130 G N 0.556 109.358 108.800 0.004 0.000 2.492 130 G HA2 0.025 3.985 3.960 -0.000 0.000 0.214 130 G HA3 0.025 3.985 3.960 -0.000 0.000 0.214 130 G C 1.595 176.497 174.900 0.004 0.000 1.147 130 G CA 0.326 45.428 45.100 0.003 0.000 0.809 130 G HN 0.407 nan 8.290 nan 0.000 0.533 131 A N 0.525 123.348 122.820 0.005 0.000 2.067 131 A HA 0.168 4.488 4.320 -0.000 0.000 0.217 131 A C 2.200 179.787 177.584 0.006 0.000 1.156 131 A CA 1.366 53.406 52.037 0.006 0.000 0.683 131 A CB -0.260 18.744 19.000 0.007 0.000 0.808 131 A HN 0.326 nan 8.150 nan 0.000 0.455 132 R N -0.205 120.299 120.500 0.006 0.000 2.093 132 R HA 0.084 4.424 4.340 -0.000 0.000 0.224 132 R C 1.685 177.988 176.300 0.005 0.000 1.101 132 R CA 1.081 57.185 56.100 0.006 0.000 0.979 132 R CB -0.241 30.064 30.300 0.007 0.000 0.877 132 R HN 0.343 nan 8.270 nan 0.000 0.441 133 A N -0.292 122.531 122.820 0.004 0.000 2.291 133 A HA 0.272 4.592 4.320 -0.000 0.000 0.220 133 A C 1.271 178.857 177.584 0.003 0.000 1.262 133 A CA 0.787 52.826 52.037 0.004 0.000 0.867 133 A CB -0.065 18.937 19.000 0.003 0.000 0.888 133 A HN 0.485 nan 8.150 nan 0.000 0.487 134 A N -1.296 121.526 122.820 0.004 0.000 2.427 134 A HA 0.410 4.730 4.320 -0.000 0.000 0.225 134 A C 1.485 179.071 177.584 0.003 0.000 1.257 134 A CA 0.532 52.571 52.037 0.003 0.000 0.985 134 A CB -0.064 18.938 19.000 0.003 0.000 1.136 134 A HN 0.483 nan 8.150 nan 0.000 0.538 135 I N -1.239 119.333 120.570 0.004 0.000 2.729 135 I HA 0.124 4.294 4.170 -0.000 0.000 0.256 135 I C 1.899 178.018 176.117 0.003 0.000 1.115 135 I CA 1.050 62.352 61.300 0.004 0.000 1.446 135 I CB 0.242 38.244 38.000 0.004 0.000 1.176 135 I HN 0.380 nan 8.210 nan 0.000 0.446 136 E N 0.891 121.093 120.200 0.004 0.000 2.208 136 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 136 E C 2.020 178.622 176.600 0.003 0.000 0.988 136 E CA 0.940 57.342 56.400 0.003 0.000 0.828 136 E CB 0.126 29.828 29.700 0.004 0.000 0.763 136 E HN 0.625 nan 8.360 nan 0.000 0.478 137 A N 1.030 123.852 122.820 0.003 0.000 1.874 137 A HA 0.116 4.436 4.320 -0.000 0.000 0.214 137 A C 2.081 179.666 177.584 0.002 0.000 1.189 137 A CA 1.110 53.148 52.037 0.002 0.000 0.615 137 A CB -0.288 18.714 19.000 0.002 0.000 0.830 137 A HN 0.261 nan 8.150 nan 0.000 0.443 138 A N -0.507 122.314 122.820 0.002 0.000 2.416 138 A HA 0.470 4.790 4.320 -0.000 0.000 0.252 138 A C 1.060 178.645 177.584 0.002 0.000 1.353 138 A CA 0.616 52.654 52.037 0.002 0.000 0.996 138 A CB -1.606 17.395 19.000 0.002 0.000 0.961 138 A HN 2.033 nan 8.150 nan 0.000 0.523 139 G N -1.466 107.336 108.800 0.002 0.000 3.110 139 G HA2 0.457 4.417 3.960 -0.000 0.000 0.506 139 G HA3 0.457 4.417 3.960 -0.000 0.000 0.506 139 G C 0.111 175.012 174.900 0.002 0.000 1.077 139 G CA -0.200 44.901 45.100 0.002 0.000 0.960 139 G HN 2.094 nan 8.290 nan 0.000 0.434 140 G N 0.880 109.681 108.800 0.002 0.000 2.387 140 G HA2 0.694 4.654 3.960 -0.000 0.000 0.294 140 G HA3 0.694 4.654 3.960 -0.000 0.000 0.294 140 G C -1.353 173.548 174.900 0.003 0.000 1.509 140 G CA -0.242 44.859 45.100 0.002 0.000 0.806 140 G HN 0.593 nan 8.290 nan 0.000 0.546 141 K N -0.361 120.041 120.400 0.003 0.000 2.395 141 K HA 0.782 5.102 4.320 -0.000 0.000 0.247 141 K C -1.431 175.172 176.600 0.004 0.000 0.973 141 K CA -0.878 55.411 56.287 0.003 0.000 0.828 141 K CB 2.213 34.714 32.500 0.002 0.000 1.272 141 K HN 0.306 nan 8.250 nan 0.000 0.439 142 I N 2.545 123.118 120.570 0.004 0.000 2.509 142 I HA 0.118 4.288 4.170 -0.000 0.000 0.293 142 I C 1.120 177.240 176.117 0.005 0.000 1.020 142 I CA -0.363 60.940 61.300 0.005 0.000 1.088 142 I CB 1.927 39.931 38.000 0.007 0.000 1.267 142 I HN 0.584 nan 8.210 nan 0.000 0.430 143 E N 4.267 124.470 120.200 0.005 0.000 2.515 143 E HA -0.136 4.214 4.350 -0.000 0.000 0.201 143 E C 0.450 177.053 176.600 0.005 0.000 1.071 143 E CA 0.384 56.786 56.400 0.004 0.000 0.880 143 E CB -0.047 29.655 29.700 0.003 0.000 0.828 143 E HN 0.623 nan 8.360 nan 0.000 0.540 144 E N 0.000 120.204 120.200 0.007 0.000 2.725 144 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 144 E CA 0.000 56.405 56.400 0.009 0.000 0.976 144 E CB 0.000 29.706 29.700 0.010 0.000 0.812 144 E HN 0.000 nan 8.360 nan 0.000 0.440