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 2i2t_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 -0.001 0.000 0.893 2 R CA 0.000 56.100 56.100 -0.001 0.000 0.921 2 R CB 0.000 30.300 30.300 -0.001 0.000 0.687 3 L N 0.682 121.904 121.223 -0.001 0.000 2.638 3 L HA 0.174 4.514 4.340 0.000 0.000 0.158 3 L C 1.300 178.170 176.870 -0.001 0.000 1.081 3 L CA 1.236 56.075 54.840 -0.001 0.000 1.434 3 L CB -0.137 41.921 42.059 -0.001 0.000 2.076 3 L HN 0.433 nan 8.230 nan 0.000 0.470 4 N N -1.273 117.427 118.700 -0.001 0.000 3.070 4 N HA -0.436 4.304 4.740 0.000 0.000 0.180 4 N C 1.200 176.710 175.510 -0.001 0.000 0.295 4 N CA 1.921 54.970 53.050 -0.001 0.000 1.944 4 N CB -1.467 37.020 38.487 -0.001 0.000 1.313 4 N HN 0.844 nan 8.380 nan 0.000 0.398 5 T N 1.599 116.153 114.554 -0.001 0.000 2.684 5 T HA -0.300 4.050 4.350 0.000 0.000 0.259 5 T C 1.118 175.818 174.700 -0.000 0.000 1.086 5 T CA 2.291 64.391 62.100 -0.000 0.000 1.155 5 T CB -1.709 67.159 68.868 -0.000 0.000 0.848 5 T HN 0.555 nan 8.240 nan 0.000 0.464 6 L N 0.934 122.157 121.223 -0.001 0.000 2.584 6 L HA 0.489 4.829 4.340 0.000 0.000 0.272 6 L C -0.241 176.628 176.870 -0.001 0.000 1.195 6 L CA -0.488 54.351 54.840 -0.001 0.000 0.920 6 L CB -0.037 42.021 42.059 -0.001 0.000 1.173 6 L HN 0.128 nan 8.230 nan 0.000 0.489 7 S N 2.501 118.201 115.700 -0.000 0.000 2.648 7 S HA 0.716 5.186 4.470 0.000 0.000 0.305 7 S C -2.089 172.511 174.600 -0.000 0.000 1.094 7 S CA -0.939 57.261 58.200 -0.000 0.000 0.983 7 S CB 1.546 64.745 63.200 -0.000 0.000 1.101 7 S HN 0.655 nan 8.310 nan 0.000 0.514 8 P HA 0.354 nan 4.420 nan 0.000 0.271 8 P C -0.985 176.315 177.300 -0.000 0.000 1.218 8 P CA -0.371 62.729 63.100 -0.001 0.000 0.780 8 P CB 0.176 31.876 31.700 -0.001 0.000 0.901 9 A N 2.060 124.880 122.820 -0.000 0.000 2.566 9 A HA 0.022 4.342 4.320 0.000 0.000 0.245 9 A C 0.623 178.207 177.584 -0.000 0.000 1.056 9 A CA 0.021 52.057 52.037 -0.000 0.000 0.757 9 A CB -0.430 18.569 19.000 -0.000 0.000 0.979 9 A HN 0.544 nan 8.150 nan 0.000 0.508 10 E N 2.042 122.242 120.200 0.000 0.000 2.729 10 E HA 0.299 4.649 4.350 0.000 0.000 0.246 10 E C 0.886 177.486 176.600 0.000 0.000 0.984 10 E CA 1.469 57.869 56.400 0.000 0.000 0.951 10 E CB -0.599 29.101 29.700 0.000 0.000 0.914 10 E HN 1.809 nan 8.360 nan 0.000 0.509 11 G N 3.118 111.918 108.800 0.000 0.000 2.871 11 G HA2 -0.153 3.807 3.960 0.000 0.000 0.262 11 G HA3 -0.153 3.807 3.960 0.000 0.000 0.262 11 G C 0.278 175.178 174.900 0.000 0.000 1.126 11 G CA 0.452 45.553 45.100 0.000 0.000 1.130 11 G HN 0.744 nan 8.290 nan 0.000 0.549 12 S N -0.296 115.404 115.700 -0.000 0.000 4.207 12 S HA 0.308 4.778 4.470 0.000 0.000 0.177 12 S C 0.566 175.166 174.600 -0.000 0.000 0.981 12 S CA 0.562 58.762 58.200 -0.000 0.000 1.097 12 S CB 0.296 63.496 63.200 -0.000 0.000 1.525 12 S HN 0.283 nan 8.310 nan 0.000 0.686 13 K N 3.192 123.592 120.400 -0.000 0.000 2.165 13 K HA 0.176 4.496 4.320 0.000 0.000 0.270 13 K C -0.348 176.252 176.600 -0.000 0.000 1.091 13 K CA -0.048 56.238 56.287 -0.001 0.000 1.019 13 K CB 0.157 32.657 32.500 -0.001 0.000 1.101 13 K HN 0.221 nan 8.250 nan 0.000 0.397 14 K N 2.379 122.779 120.400 -0.000 0.000 3.358 14 K HA 0.003 4.323 4.320 0.000 0.000 0.297 14 K C 0.784 177.384 176.600 -0.000 0.000 1.064 14 K CA 0.332 56.618 56.287 -0.000 0.000 1.144 14 K CB -1.011 31.489 32.500 0.000 0.000 1.289 14 K HN 0.674 nan 8.250 nan 0.000 0.372 15 A N -0.173 122.647 122.820 -0.000 0.000 5.324 15 A HA -0.213 4.107 4.320 0.000 0.000 0.337 15 A C 0.754 178.338 177.584 -0.001 0.000 1.730 15 A CA 1.357 53.394 52.037 -0.001 0.000 0.711 15 A CB -1.577 17.423 19.000 -0.000 0.000 1.434 15 A HN 0.681 nan 8.150 nan 0.000 0.400 16 G N -2.093 106.706 108.800 -0.001 0.000 2.377 16 G HA2 0.617 4.577 3.960 0.000 0.000 0.297 16 G HA3 0.617 4.577 3.960 0.000 0.000 0.297 16 G C -0.694 174.205 174.900 -0.001 0.000 1.547 16 G CA 0.298 45.397 45.100 -0.001 0.000 0.833 16 G HN 1.661 nan 8.290 nan 0.000 0.583 17 K N 0.144 120.543 120.400 -0.002 0.000 2.319 17 K HA 0.504 4.824 4.320 0.000 0.000 0.265 17 K C 0.323 176.921 176.600 -0.003 0.000 1.000 17 K CA -0.325 55.961 56.287 -0.002 0.000 0.943 17 K CB 1.401 33.900 32.500 -0.003 0.000 0.950 17 K HN 0.392 nan 8.250 nan 0.000 0.485 18 R N 0.976 121.474 120.500 -0.003 0.000 2.196 18 R HA 0.222 4.562 4.340 0.000 0.000 0.186 18 R C -0.146 176.151 176.300 -0.006 0.000 1.163 18 R CA -0.180 55.918 56.100 -0.004 0.000 1.146 18 R CB -0.866 29.432 30.300 -0.003 0.000 1.113 18 R HN 0.667 nan 8.270 nan 0.000 0.513 19 L N -0.498 120.721 121.223 -0.006 0.000 0.596 19 L HA -0.172 4.168 4.340 0.000 0.000 0.356 19 L C 0.605 177.469 176.870 -0.010 0.000 1.005 19 L CA 1.160 55.995 54.840 -0.008 0.000 1.223 19 L CB -1.073 40.980 42.059 -0.010 0.000 0.021 19 L HN 0.700 nan 8.230 nan 0.000 0.096 20 G N 1.214 110.007 108.800 -0.012 0.000 2.366 20 G HA2 -0.278 3.682 3.960 0.000 0.000 0.299 20 G HA3 -0.278 3.682 3.960 0.000 0.000 0.299 20 G C 0.315 175.209 174.900 -0.009 0.000 1.020 20 G CA 0.523 45.615 45.100 -0.012 0.000 1.026 20 G HN 0.617 nan 8.290 nan 0.000 0.512 21 R N -0.137 120.359 120.500 -0.006 0.000 2.701 21 R HA 0.511 4.851 4.340 0.000 0.000 0.281 21 R C 1.037 177.336 176.300 -0.002 0.000 1.367 21 R CA 0.023 56.120 56.100 -0.004 0.000 1.510 21 R CB 0.128 30.426 30.300 -0.004 0.000 1.306 21 R HN 1.750 nan 8.270 nan 0.000 0.682 22 G N 0.659 109.458 108.800 -0.002 0.000 2.804 22 G HA2 -0.316 3.644 3.960 0.000 0.000 0.230 22 G HA3 -0.316 3.644 3.960 0.000 0.000 0.230 22 G C 0.786 175.687 174.900 0.001 0.000 1.386 22 G CA -0.217 44.883 45.100 -0.000 0.000 0.875 22 G HN 0.192 nan 8.290 nan 0.000 0.557 23 I N 1.462 122.035 120.570 0.003 0.000 2.141 23 I HA 0.100 4.270 4.170 0.000 0.000 0.236 23 I C 3.250 179.369 176.117 0.005 0.000 1.071 23 I CA 2.554 63.857 61.300 0.006 0.000 1.345 23 I CB -1.096 36.908 38.000 0.007 0.000 1.066 23 I HN 0.932 nan 8.210 nan 0.000 0.406 24 G N 0.647 109.450 108.800 0.004 0.000 2.606 24 G HA2 -0.394 3.566 3.960 0.000 0.000 0.221 24 G HA3 -0.394 3.566 3.960 0.000 0.000 0.221 24 G C 1.790 176.692 174.900 0.003 0.000 1.152 24 G CA 1.965 47.067 45.100 0.003 0.000 0.765 24 G HN 0.525 nan 8.290 nan 0.000 0.595 25 S N -0.061 115.640 115.700 0.002 0.000 2.407 25 S HA 0.082 4.552 4.470 0.000 0.000 0.235 25 S C 2.290 176.891 174.600 0.002 0.000 1.036 25 S CA 1.790 59.991 58.200 0.001 0.000 1.013 25 S CB -0.651 62.549 63.200 0.000 0.000 0.820 25 S HN 1.926 nan 8.310 nan 0.000 0.476 26 G N 0.421 109.223 108.800 0.004 0.000 2.317 26 G HA2 -0.202 3.758 3.960 0.000 0.000 0.227 26 G HA3 -0.202 3.758 3.960 0.000 0.000 0.227 26 G C 0.106 175.009 174.900 0.005 0.000 1.042 26 G CA 0.139 45.243 45.100 0.005 0.000 0.623 26 G HN 0.541 nan 8.290 nan 0.000 0.509 27 L N 3.158 124.383 121.223 0.002 0.000 3.048 27 L HA 0.605 4.945 4.340 0.000 0.000 0.234 27 L C 1.763 178.631 176.870 -0.003 0.000 1.318 27 L CA 0.233 55.073 54.840 0.000 0.000 1.109 27 L CB 0.102 42.160 42.059 -0.001 0.000 1.480 27 L HN 0.456 nan 8.230 nan 0.000 0.495 28 G N 0.344 109.143 108.800 -0.001 0.000 2.394 28 G HA2 -0.001 3.959 3.960 0.000 0.000 0.256 28 G HA3 -0.001 3.959 3.960 0.000 0.000 0.256 28 G C 0.171 175.063 174.900 -0.012 0.000 1.504 28 G CA -0.546 44.552 45.100 -0.004 0.000 1.051 28 G HN 0.557 nan 8.290 nan 0.000 0.550 29 K N -0.932 119.458 120.400 -0.016 0.000 2.580 29 K HA 0.113 4.433 4.320 0.000 0.000 0.278 29 K C 0.309 176.877 176.600 -0.054 0.000 0.960 29 K CA 0.966 57.233 56.287 -0.033 0.000 0.988 29 K CB -0.353 32.127 32.500 -0.033 0.000 0.887 29 K HN 1.430 nan 8.250 nan 0.000 0.509 30 T N -1.359 113.151 114.554 -0.074 0.000 3.247 30 T HA -0.146 4.204 4.350 0.000 0.000 0.434 30 T C 0.512 175.179 174.700 -0.055 0.000 0.770 30 T CA 0.259 62.303 62.100 -0.094 0.000 2.236 30 T CB -2.353 66.404 68.868 -0.185 0.000 1.678 30 T HN 1.277 nan 8.240 nan 0.000 0.645 31 G N 1.819 110.596 108.800 -0.038 0.000 2.388 31 G HA2 0.450 4.410 3.960 0.000 0.000 0.289 31 G HA3 0.450 4.410 3.960 0.000 0.000 0.289 31 G C 1.419 176.309 174.900 -0.017 0.000 0.791 31 G CA 0.191 45.278 45.100 -0.022 0.000 1.619 31 G HN 2.446 nan 8.290 nan 0.000 0.375 32 G N 2.391 111.185 108.800 -0.010 0.000 2.441 32 G HA2 -0.304 3.656 3.960 0.000 0.000 0.298 32 G HA3 -0.304 3.656 3.960 0.000 0.000 0.298 32 G C 0.980 175.880 174.900 0.000 0.000 0.949 32 G CA 0.661 45.762 45.100 0.000 0.000 1.072 32 G HN 1.222 nan 8.290 nan 0.000 0.512 33 R N -0.463 120.032 120.500 -0.009 0.000 2.566 33 R HA 0.506 4.846 4.340 0.000 0.000 0.388 33 R C 1.245 177.547 176.300 0.003 0.000 0.989 33 R CA 0.350 56.446 56.100 -0.006 0.000 1.164 33 R CB 0.057 30.346 30.300 -0.019 0.000 1.459 33 R HN 1.563 nan 8.270 nan 0.000 0.553 34 G N 1.622 110.437 108.800 0.026 0.000 2.539 34 G HA2 -0.313 3.647 3.960 0.000 0.000 0.256 34 G HA3 -0.313 3.647 3.960 0.000 0.000 0.256 34 G C -1.156 173.777 174.900 0.055 0.000 1.233 34 G CA 0.079 45.244 45.100 0.108 0.000 0.936 34 G HN 0.540 nan 8.290 nan 0.000 0.571 35 H N 0.737 119.810 119.070 0.004 0.000 2.689 35 H HA 0.637 5.193 4.556 0.000 0.000 0.346 35 H C 0.585 175.915 175.328 0.003 0.000 1.037 35 H CA 0.088 56.138 56.048 0.003 0.000 1.234 35 H CB 1.696 31.459 29.762 0.003 0.000 1.572 35 H HN 0.951 nan 8.280 nan 0.000 0.524 36 K N 0.859 121.297 120.400 0.063 0.000 2.035 36 K HA -0.041 4.279 4.320 0.000 0.000 0.469 36 K C 0.344 176.964 176.600 0.033 0.000 1.683 36 K CA 1.542 57.853 56.287 0.041 0.000 0.931 36 K CB -0.669 31.864 32.500 0.056 0.000 1.373 36 K HN 1.235 nan 8.250 nan 0.000 0.781 37 G N -0.028 108.788 108.800 0.025 0.000 2.850 37 G HA2 -0.255 3.705 3.960 0.000 0.000 0.686 37 G HA3 -0.255 3.705 3.960 0.000 0.000 0.686 37 G C 0.369 175.274 174.900 0.009 0.000 1.164 37 G CA 0.622 45.734 45.100 0.021 0.000 0.826 37 G HN 0.690 nan 8.290 nan 0.000 0.586 38 Q N 0.404 120.206 119.800 0.003 0.000 2.224 38 Q HA -0.286 4.054 4.340 0.000 0.000 0.213 38 Q C 2.540 178.533 176.000 -0.012 0.000 0.998 38 Q CA 2.227 58.023 55.803 -0.011 0.000 0.895 38 Q CB -0.115 28.611 28.738 -0.021 0.000 0.926 38 Q HN 0.569 nan 8.270 nan 0.000 0.417 39 K N 0.434 120.833 120.400 -0.001 0.000 2.113 39 K HA -0.120 4.200 4.320 0.000 0.000 0.208 39 K C 1.755 178.351 176.600 -0.006 0.000 1.047 39 K CA 1.297 57.584 56.287 -0.000 0.000 0.928 39 K CB -0.420 32.087 32.500 0.012 0.000 0.716 39 K HN 0.404 nan 8.250 nan 0.000 0.446 40 S N 0.146 115.842 115.700 -0.007 0.000 2.232 40 S HA 0.307 4.777 4.470 0.000 0.000 0.240 40 S C -0.229 174.360 174.600 -0.019 0.000 1.224 40 S CA -0.743 57.447 58.200 -0.016 0.000 1.019 40 S CB 0.344 63.530 63.200 -0.024 0.000 1.039 40 S HN 0.181 nan 8.310 nan 0.000 0.439 41 R N 0.193 120.680 120.500 -0.022 0.000 1.141 41 R HA -0.105 4.235 4.340 0.000 0.000 0.417 41 R C -0.061 176.227 176.300 -0.021 0.000 1.358 41 R CA 0.627 56.715 56.100 -0.021 0.000 1.340 41 R CB -2.294 27.994 30.300 -0.019 0.000 3.720 41 R HN 1.191 nan 8.270 nan 0.000 0.490 42 S N 0.711 116.399 115.700 -0.020 0.000 2.552 42 S HA 0.337 4.807 4.470 0.000 0.000 0.289 42 S C 1.212 175.799 174.600 -0.021 0.000 1.304 42 S CA 0.617 58.806 58.200 -0.019 0.000 1.063 42 S CB 1.221 64.410 63.200 -0.017 0.000 0.848 42 S HN 2.012 nan 8.310 nan 0.000 0.499 43 G N 2.693 111.481 108.800 -0.021 0.000 2.371 43 G HA2 0.033 3.993 3.960 0.000 0.000 0.299 43 G HA3 0.033 3.993 3.960 0.000 0.000 0.299 43 G C 0.333 175.215 174.900 -0.029 0.000 1.014 43 G CA -0.090 44.996 45.100 -0.024 0.000 1.097 43 G HN 1.476 nan 8.290 nan 0.000 0.512 44 G N -0.884 107.900 108.800 -0.027 0.000 2.415 44 G HA2 0.986 4.946 3.960 0.000 0.000 0.327 44 G HA3 0.986 4.946 3.960 0.000 0.000 0.327 44 G C 0.237 175.118 174.900 -0.033 0.000 1.182 44 G CA -0.016 45.065 45.100 -0.031 0.000 0.924 44 G HN 1.989 nan 8.290 nan 0.000 0.470 45 G N -0.185 108.587 108.800 -0.047 0.000 2.760 45 G HA2 0.428 4.388 3.960 0.000 0.000 0.540 45 G HA3 0.428 4.388 3.960 0.000 0.000 0.540 45 G C -0.249 174.598 174.900 -0.087 0.000 1.476 45 G CA -0.232 44.840 45.100 -0.047 0.000 0.949 45 G HN 1.877 nan 8.290 nan 0.000 0.633 46 V N 0.804 120.645 119.914 -0.120 0.000 3.332 46 V HA 0.589 4.709 4.120 0.000 0.000 0.305 46 V C 1.422 177.430 176.094 -0.143 0.000 1.114 46 V CA 0.538 62.681 62.300 -0.261 0.000 1.194 46 V CB 0.302 31.919 31.823 -0.342 0.000 1.027 46 V HN 1.390 nan 8.190 nan 0.000 0.492 47 R N 2.678 123.074 120.500 -0.174 0.000 3.038 47 R HA 0.379 4.719 4.340 0.000 0.000 0.263 47 R C -0.003 176.338 176.300 0.068 0.000 1.208 47 R CA -0.588 55.493 56.100 -0.031 0.000 1.116 47 R CB 0.035 30.332 30.300 -0.004 0.000 1.045 47 R HN 0.751 nan 8.270 nan 0.000 0.549 48 R N -1.243 119.299 120.500 0.071 0.000 2.457 48 R HA 0.344 4.684 4.340 0.000 0.000 0.284 48 R C 0.719 177.102 176.300 0.138 0.000 1.024 48 R CA 0.353 56.498 56.100 0.074 0.000 1.025 48 R CB 1.214 31.516 30.300 0.002 0.000 1.063 48 R HN 0.928 nan 8.270 nan 0.000 0.493 49 G N 1.606 110.501 108.800 0.158 0.000 2.302 49 G HA2 -0.351 3.609 3.960 0.000 0.000 0.263 49 G HA3 -0.351 3.609 3.960 0.000 0.000 0.263 49 G C 0.050 175.158 174.900 0.346 0.000 0.995 49 G CA 0.274 45.549 45.100 0.291 0.000 0.622 49 G HN 0.584 nan 8.290 nan 0.000 0.538 50 F N 3.304 123.346 119.950 0.153 0.000 2.506 50 F HA 0.414 4.941 4.527 0.000 0.000 0.353 50 F C 0.878 176.720 175.800 0.070 0.000 1.194 50 F CA 0.065 58.128 58.000 0.105 0.000 1.048 50 F CB 0.028 39.070 39.000 0.071 0.000 1.160 50 F HN 0.280 nan 8.300 nan 0.000 0.598 51 E N 5.547 125.631 120.200 -0.193 0.000 2.028 51 E HA 0.367 4.717 4.350 0.000 0.000 0.275 51 E C 1.058 177.472 176.600 -0.309 0.000 1.171 51 E CA 0.098 56.413 56.400 -0.143 0.000 1.186 51 E CB -0.138 29.504 29.700 -0.097 0.000 1.256 51 E HN 0.956 nan 8.360 nan 0.000 0.474 52 G N 1.638 110.255 108.800 -0.305 0.000 2.564 52 G HA2 -0.390 3.570 3.960 0.000 0.000 0.273 52 G HA3 -0.390 3.570 3.960 0.000 0.000 0.273 52 G C 0.853 175.342 174.900 -0.684 0.000 1.242 52 G CA -0.319 44.637 45.100 -0.240 0.000 0.951 52 G HN 0.553 nan 8.290 nan 0.000 0.564 53 G N -0.005 108.619 108.800 -0.294 0.000 2.411 53 G HA2 0.326 4.286 3.960 0.000 0.000 0.213 53 G HA3 0.326 4.286 3.960 0.000 0.000 0.213 53 G C 1.040 175.788 174.900 -0.253 0.000 1.166 53 G CA 1.361 46.308 45.100 -0.255 0.000 0.802 53 G HN 1.415 nan 8.290 nan 0.000 0.533 54 Q N -0.160 119.525 119.800 -0.191 0.000 2.379 54 Q HA 0.080 4.420 4.340 0.000 0.000 0.320 54 Q C 0.309 176.195 176.000 -0.190 0.000 1.153 54 Q CA -0.312 55.400 55.803 -0.152 0.000 0.993 54 Q CB 0.279 28.948 28.738 -0.116 0.000 1.265 54 Q HN 0.187 nan 8.270 nan 0.000 0.423 55 M N 3.363 122.874 119.600 -0.149 0.000 2.248 55 M HA 0.079 4.559 4.480 0.000 0.000 0.343 55 M C -2.213 173.965 176.300 -0.203 0.000 1.243 55 M CA -0.656 54.543 55.300 -0.168 0.000 1.025 55 M CB 0.510 33.033 32.600 -0.129 0.000 1.759 55 M HN 0.612 nan 8.290 nan 0.000 0.452 56 P HA -0.025 nan 4.420 nan 0.000 0.300 56 P C 0.047 177.200 177.300 -0.244 0.000 1.294 56 P CA -0.292 62.619 63.100 -0.314 0.000 0.757 56 P CB 0.349 31.656 31.700 -0.656 0.000 1.377 57 L N -0.996 120.116 121.223 -0.184 0.000 2.467 57 L HA 0.135 4.475 4.340 0.000 0.000 0.213 57 L C 1.740 178.589 176.870 -0.034 0.000 1.053 57 L CA 0.857 55.661 54.840 -0.060 0.000 0.847 57 L CB -1.334 40.747 42.059 0.037 0.000 1.075 57 L HN 0.342 nan 8.230 nan 0.000 0.479 58 Y N -1.964 118.345 120.300 0.015 0.000 2.519 58 Y HA 0.346 4.896 4.550 0.000 0.000 0.311 58 Y C 1.577 177.489 175.900 0.020 0.000 1.207 58 Y CA 0.017 58.130 58.100 0.023 0.000 1.289 58 Y CB -0.537 37.936 38.460 0.021 0.000 1.059 58 Y HN -0.001 nan 8.280 nan 0.000 0.507 59 R N -0.126 120.137 120.500 -0.394 0.000 2.544 59 R HA 0.248 4.588 4.340 0.000 0.000 0.303 59 R C 1.377 177.579 176.300 -0.163 0.000 0.939 59 R CA 0.052 55.965 56.100 -0.312 0.000 1.102 59 R CB 0.251 30.245 30.300 -0.510 0.000 1.440 59 R HN 0.344 nan 8.270 nan 0.000 0.532 60 R N -0.174 120.249 120.500 -0.127 0.000 2.225 60 R HA 0.215 4.555 4.340 0.000 0.000 0.194 60 R C -0.281 176.004 176.300 -0.024 0.000 0.957 60 R CA 0.255 56.312 56.100 -0.072 0.000 1.042 60 R CB 0.517 30.774 30.300 -0.072 0.000 1.004 60 R HN -0.164 nan 8.270 nan 0.000 0.509 61 L N 1.823 123.048 121.223 0.004 0.000 2.307 61 L HA 0.391 4.731 4.340 0.000 0.000 0.282 61 L C -1.880 175.032 176.870 0.071 0.000 1.051 61 L CA -2.001 52.864 54.840 0.041 0.000 0.804 61 L CB 0.759 42.859 42.059 0.068 0.000 1.197 61 L HN -0.039 nan 8.230 nan 0.000 0.431 62 P HA 0.140 nan 4.420 nan 0.000 0.272 62 P C -1.164 176.246 177.300 0.182 0.000 1.243 62 P CA -0.313 62.848 63.100 0.102 0.000 0.803 62 P CB 0.289 32.040 31.700 0.086 0.000 0.974 63 K N 0.792 121.299 120.400 0.177 0.000 2.413 63 K HA 0.462 4.782 4.320 0.000 0.000 0.257 63 K C -1.083 175.654 176.600 0.229 0.000 0.946 63 K CA -0.634 55.760 56.287 0.178 0.000 0.823 63 K CB 0.886 33.424 32.500 0.062 0.000 1.109 63 K HN 0.399 nan 8.250 nan 0.000 0.427 64 F N 0.663 120.639 119.950 0.045 0.000 2.313 64 F HA 0.567 5.094 4.527 0.000 0.000 0.369 64 F C 0.382 176.225 175.800 0.073 0.000 1.109 64 F CA -0.933 57.100 58.000 0.055 0.000 1.132 64 F CB 1.089 40.119 39.000 0.051 0.000 1.291 64 F HN 0.638 nan 8.300 nan 0.000 0.496 65 G N 2.443 111.280 108.800 0.061 0.000 2.630 65 G HA2 0.521 4.481 3.960 0.000 0.000 0.223 65 G HA3 0.521 4.481 3.960 0.000 0.000 0.223 65 G C -1.009 174.013 174.900 0.202 0.000 1.434 65 G CA -0.783 44.338 45.100 0.034 0.000 1.057 65 G HN 0.924 nan 8.290 nan 0.000 0.570 66 F N -0.078 119.861 119.950 -0.018 0.000 2.157 66 F HA -0.070 4.457 4.527 0.000 0.000 0.523 66 F C -0.184 175.613 175.800 -0.005 0.000 1.291 66 F CA -0.228 57.773 58.000 0.001 0.000 1.676 66 F CB -1.382 37.632 39.000 0.024 0.000 2.685 66 F HN 1.019 nan 8.300 nan 0.000 0.723 67 T N 3.277 117.724 114.554 -0.178 0.000 2.841 67 T HA 0.621 4.971 4.350 0.000 0.000 0.283 67 T C 0.996 175.476 174.700 -0.366 0.000 1.000 67 T CA -0.089 61.833 62.100 -0.296 0.000 0.977 67 T CB 1.637 70.437 68.868 -0.113 0.000 0.979 67 T HN 1.650 nan 8.240 nan 0.000 0.446 68 S N 2.797 118.293 115.700 -0.340 0.000 2.320 68 S HA -0.408 4.062 4.470 0.000 0.000 0.320 68 S C 1.549 176.081 174.600 -0.114 0.000 1.090 68 S CA 1.571 59.634 58.200 -0.229 0.000 1.631 68 S CB -1.009 62.117 63.200 -0.124 0.000 1.389 68 S HN 0.990 nan 8.310 nan 0.000 0.474 69 R N 0.660 121.129 120.500 -0.052 0.000 3.989 69 R HA -0.144 4.196 4.340 0.000 0.000 0.377 69 R C 0.918 177.238 176.300 0.034 0.000 1.158 69 R CA 1.724 57.825 56.100 0.002 0.000 1.035 69 R CB -1.731 28.585 30.300 0.027 0.000 1.557 69 R HN 0.865 nan 8.270 nan 0.000 0.551 70 K N -2.349 118.070 120.400 0.032 0.000 2.611 70 K HA 0.284 4.604 4.320 0.000 0.000 0.209 70 K C 1.374 178.038 176.600 0.107 0.000 1.658 70 K CA 0.647 56.994 56.287 0.100 0.000 1.080 70 K CB 0.181 32.736 32.500 0.092 0.000 1.430 70 K HN 0.068 nan 8.250 nan 0.000 0.596 71 A N 1.035 123.877 122.820 0.038 0.000 1.970 71 A HA 0.132 4.452 4.320 0.000 0.000 0.216 71 A C 2.117 179.720 177.584 0.031 0.000 1.170 71 A CA 1.389 53.446 52.037 0.034 0.000 0.645 71 A CB -0.418 18.576 19.000 -0.010 0.000 0.816 71 A HN 0.336 nan 8.150 nan 0.000 0.447 72 A N 0.356 123.185 122.820 0.014 0.000 2.125 72 A HA -0.012 4.308 4.320 0.000 0.000 0.219 72 A C 1.916 179.500 177.584 -0.001 0.000 1.156 72 A CA 1.463 53.501 52.037 0.001 0.000 0.671 72 A CB -0.676 18.320 19.000 -0.007 0.000 0.794 72 A HN 1.023 nan 8.150 nan 0.000 0.459 73 I N -5.700 114.879 120.570 0.015 0.000 4.181 73 I HA 0.210 4.380 4.170 0.000 0.000 0.331 73 I C -0.093 176.027 176.117 0.005 0.000 1.312 73 I CA 0.102 61.381 61.300 -0.034 0.000 1.146 73 I CB 0.337 38.279 38.000 -0.095 0.000 1.074 73 I HN -0.091 nan 8.210 nan 0.000 0.402 74 T N 3.619 118.248 114.554 0.125 0.000 2.794 74 T HA 0.660 5.010 4.350 0.000 0.000 0.304 74 T C 0.362 175.118 174.700 0.094 0.000 0.973 74 T CA -0.201 62.020 62.100 0.203 0.000 0.972 74 T CB 0.863 69.859 68.868 0.212 0.000 0.952 74 T HN 0.427 nan 8.240 nan 0.000 0.509 75 A N 3.080 125.944 122.820 0.072 0.000 2.239 75 A HA 0.700 5.020 4.320 0.000 0.000 0.303 75 A C 0.146 177.754 177.584 0.041 0.000 1.114 75 A CA -0.752 51.309 52.037 0.038 0.000 0.871 75 A CB 0.666 19.676 19.000 0.017 0.000 1.201 75 A HN 0.747 nan 8.150 nan 0.000 0.506 76 E N 0.644 120.859 120.200 0.025 0.000 2.373 76 E HA 0.488 4.838 4.350 0.000 0.000 0.251 76 E C -1.238 175.371 176.600 0.016 0.000 0.923 76 E CA -0.345 56.068 56.400 0.022 0.000 0.798 76 E CB 0.587 30.297 29.700 0.017 0.000 1.303 76 E HN 0.555 nan 8.360 nan 0.000 0.412 77 I N 2.652 123.232 120.570 0.017 0.000 2.970 77 I HA 0.450 4.620 4.170 0.000 0.000 0.310 77 I C 0.533 176.656 176.117 0.010 0.000 1.010 77 I CA -0.724 60.583 61.300 0.012 0.000 1.228 77 I CB 0.931 38.939 38.000 0.013 0.000 1.433 77 I HN 0.426 nan 8.210 nan 0.000 0.573 78 R N 1.522 122.026 120.500 0.008 0.000 2.795 78 R HA 0.433 4.773 4.340 0.000 0.000 0.275 78 R C 0.458 176.762 176.300 0.006 0.000 0.981 78 R CA -0.913 55.191 56.100 0.007 0.000 0.917 78 R CB 1.690 31.993 30.300 0.005 0.000 1.202 78 R HN 0.503 nan 8.270 nan 0.000 0.469 79 L N 0.899 122.125 121.223 0.006 0.000 2.013 79 L HA -0.302 4.038 4.340 0.000 0.000 0.212 79 L C 2.403 179.275 176.870 0.004 0.000 1.073 79 L CA 2.333 57.176 54.840 0.005 0.000 0.753 79 L CB -0.470 41.592 42.059 0.004 0.000 0.890 79 L HN 0.882 nan 8.230 nan 0.000 0.432 80 S N -0.573 115.129 115.700 0.004 0.000 2.372 80 S HA -0.242 4.228 4.470 0.000 0.000 0.227 80 S C 1.314 175.915 174.600 0.003 0.000 1.044 80 S CA 1.604 59.806 58.200 0.003 0.000 1.050 80 S CB -0.623 62.579 63.200 0.002 0.000 0.901 80 S HN 0.417 nan 8.310 nan 0.000 0.447 81 D N 2.046 122.447 120.400 0.003 0.000 1.711 81 D HA 0.120 4.760 4.640 0.000 0.000 0.300 81 D C 1.745 178.047 176.300 0.003 0.000 1.097 81 D CA 0.853 54.855 54.000 0.003 0.000 0.964 81 D CB -0.917 39.885 40.800 0.003 0.000 1.518 81 D HN 0.295 nan 8.370 nan 0.000 0.541 82 L N 0.143 121.368 121.223 0.004 0.000 4.318 82 L HA -0.397 3.943 4.340 0.000 0.000 0.053 82 L C 2.058 178.930 176.870 0.003 0.000 3.708 82 L CA 2.708 57.551 54.840 0.004 0.000 1.241 82 L CB -1.913 40.148 42.059 0.005 0.000 3.179 82 L HN 0.351 nan 8.230 nan 0.000 0.854 83 A N -1.354 121.468 122.820 0.003 0.000 2.076 83 A HA -0.251 4.069 4.320 0.000 0.000 0.220 83 A C 2.062 179.647 177.584 0.001 0.000 1.160 83 A CA 2.148 54.186 52.037 0.002 0.000 0.653 83 A CB -0.667 18.334 19.000 0.002 0.000 0.801 83 A HN 0.552 nan 8.150 nan 0.000 0.455 84 K N -0.273 120.127 120.400 0.001 0.000 2.515 84 K HA 0.004 4.324 4.320 0.000 0.000 0.196 84 K C 1.152 177.752 176.600 0.000 0.000 1.038 84 K CA 0.781 57.068 56.287 0.001 0.000 0.967 84 K CB -0.228 32.273 32.500 0.001 0.000 0.780 84 K HN 0.233 nan 8.250 nan 0.000 0.483 85 V N 1.534 121.448 119.914 0.001 0.000 3.541 85 V HA -0.071 4.049 4.120 0.000 0.000 0.272 85 V C -0.674 175.419 176.094 -0.000 0.000 1.215 85 V CA 0.660 62.960 62.300 -0.000 0.000 1.176 85 V CB -1.278 30.545 31.823 0.001 0.000 0.854 85 V HN 0.546 nan 8.190 nan 0.000 0.496 86 E N 0.011 120.211 120.200 -0.000 0.000 4.675 86 E HA 0.076 4.426 4.350 0.000 0.000 0.163 86 E C 0.109 176.709 176.600 -0.000 0.000 1.720 86 E CA 1.233 57.632 56.400 -0.000 0.000 1.052 86 E CB -1.240 28.459 29.700 -0.001 0.000 1.047 86 E HN 1.319 nan 8.360 nan 0.000 0.344 87 G N 0.971 109.772 108.800 0.000 0.000 2.548 87 G HA2 0.226 4.186 3.960 0.000 0.000 0.208 87 G HA3 0.226 4.186 3.960 0.000 0.000 0.208 87 G C 0.617 175.518 174.900 0.001 0.000 1.308 87 G CA -0.159 44.941 45.100 0.001 0.000 0.924 87 G HN 1.181 nan 8.290 nan 0.000 0.540 88 G N -1.890 106.911 108.800 0.001 0.000 2.509 88 G HA2 0.636 4.596 3.960 0.000 0.000 0.269 88 G HA3 0.636 4.596 3.960 0.000 0.000 0.269 88 G C 1.044 175.946 174.900 0.002 0.000 1.416 88 G CA 0.933 46.034 45.100 0.002 0.000 1.052 88 G HN 2.416 nan 8.290 nan 0.000 0.542 89 V N -1.390 118.526 119.914 0.003 0.000 5.239 89 V HA -0.183 3.937 4.120 0.000 0.000 0.368 89 V C 0.079 176.175 176.094 0.004 0.000 0.692 89 V CA 0.268 62.571 62.300 0.004 0.000 1.396 89 V CB -0.658 31.167 31.823 0.003 0.000 1.652 89 V HN 0.686 nan 8.190 nan 0.000 0.463 90 V N 8.063 127.980 119.914 0.005 0.000 2.223 90 V HA 0.247 4.367 4.120 0.000 0.000 0.249 90 V C 0.824 176.922 176.094 0.007 0.000 1.233 90 V CA 0.010 62.313 62.300 0.006 0.000 1.131 90 V CB 0.437 32.264 31.823 0.007 0.000 1.298 90 V HN 0.899 nan 8.190 nan 0.000 0.498 91 D N 1.760 122.163 120.400 0.005 0.000 2.369 91 D HA 0.137 4.777 4.640 0.000 0.000 0.241 91 D C 1.491 177.794 176.300 0.005 0.000 1.271 91 D CA -0.201 53.802 54.000 0.006 0.000 0.942 91 D CB 1.231 42.032 40.800 0.002 0.000 1.129 91 D HN 0.311 nan 8.370 nan 0.000 0.476 92 L N 0.410 121.637 121.223 0.006 0.000 1.990 92 L HA -0.189 4.151 4.340 0.000 0.000 0.213 92 L C 1.545 178.409 176.870 -0.010 0.000 1.072 92 L CA 1.214 56.055 54.840 0.003 0.000 0.755 92 L CB -1.024 41.035 42.059 0.000 0.000 0.889 92 L HN 0.334 nan 8.230 nan 0.000 0.432 93 N N -0.643 118.049 118.700 -0.012 0.000 2.483 93 N HA 0.044 4.784 4.740 0.000 0.000 0.278 93 N C 0.913 176.417 175.510 -0.010 0.000 1.355 93 N CA 0.600 53.641 53.050 -0.016 0.000 0.896 93 N CB -0.582 37.895 38.487 -0.017 0.000 1.100 93 N HN 0.300 nan 8.380 nan 0.000 0.460 94 T N 0.298 114.846 114.554 -0.009 0.000 12.763 94 T HA -0.254 4.096 4.350 0.000 0.000 0.419 94 T C 1.573 176.269 174.700 -0.006 0.000 1.443 94 T CA 2.218 64.314 62.100 -0.006 0.000 2.376 94 T CB -1.508 67.358 68.868 -0.003 0.000 2.832 94 T HN 0.427 nan 8.240 nan 0.000 0.739 95 L N 1.544 122.764 121.223 -0.006 0.000 2.043 95 L HA -0.154 4.186 4.340 0.000 0.000 0.212 95 L C 2.654 179.519 176.870 -0.009 0.000 1.075 95 L CA 2.237 57.074 54.840 -0.005 0.000 0.752 95 L CB -0.552 41.505 42.059 -0.004 0.000 0.891 95 L HN 0.382 nan 8.230 nan 0.000 0.432 96 K N 0.103 120.495 120.400 -0.013 0.000 1.987 96 K HA -0.198 4.122 4.320 0.000 0.000 0.216 96 K C 2.194 178.786 176.600 -0.013 0.000 1.051 96 K CA 1.662 57.939 56.287 -0.016 0.000 0.942 96 K CB -0.524 31.963 32.500 -0.022 0.000 0.722 96 K HN 0.314 nan 8.250 nan 0.000 0.444 97 A N 1.192 124.005 122.820 -0.012 0.000 2.125 97 A HA -0.058 4.262 4.320 0.000 0.000 0.219 97 A C 2.007 179.587 177.584 -0.008 0.000 1.156 97 A CA 1.598 53.629 52.037 -0.010 0.000 0.671 97 A CB -0.462 18.533 19.000 -0.009 0.000 0.794 97 A HN 0.369 nan 8.150 nan 0.000 0.459 98 A N 0.533 123.349 122.820 -0.007 0.000 2.327 98 A HA 0.308 4.628 4.320 0.000 0.000 0.228 98 A C 0.658 178.238 177.584 -0.005 0.000 1.275 98 A CA 0.416 52.450 52.037 -0.005 0.000 0.875 98 A CB -1.271 17.726 19.000 -0.004 0.000 0.925 98 A HN 1.237 nan 8.150 nan 0.000 0.493 99 N N -1.812 116.884 118.700 -0.007 0.000 2.699 99 N HA -0.216 4.524 4.740 0.000 0.000 0.256 99 N C -0.161 175.346 175.510 -0.006 0.000 0.993 99 N CA 1.277 54.323 53.050 -0.007 0.000 0.759 99 N CB -1.883 36.601 38.487 -0.006 0.000 0.906 99 N HN 0.487 nan 8.380 nan 0.000 0.541 100 I N -2.169 118.397 120.570 -0.006 0.000 4.453 100 I HA 0.340 4.510 4.170 0.000 0.000 0.342 100 I C 0.212 176.325 176.117 -0.005 0.000 1.341 100 I CA -0.216 61.082 61.300 -0.005 0.000 1.217 100 I CB 0.426 38.425 38.000 -0.002 0.000 1.545 100 I HN 0.348 nan 8.210 nan 0.000 0.557 101 I N -0.059 120.506 120.570 -0.009 0.000 4.147 101 I HA 0.482 4.652 4.170 0.000 0.000 0.278 101 I C 0.724 176.830 176.117 -0.018 0.000 1.133 101 I CA 1.032 62.325 61.300 -0.011 0.000 1.317 101 I CB 0.109 38.101 38.000 -0.013 0.000 1.688 101 I HN 0.067 nan 8.210 nan 0.000 0.432 102 G N 1.821 110.608 108.800 -0.021 0.000 3.069 102 G HA2 -0.063 3.897 3.960 0.000 0.000 0.686 102 G HA3 -0.063 3.897 3.960 0.000 0.000 0.686 102 G C 0.274 175.152 174.900 -0.036 0.000 1.161 102 G CA -0.270 44.815 45.100 -0.025 0.000 0.804 102 G HN 0.022 nan 8.290 nan 0.000 0.608 103 I N 1.561 122.110 120.570 -0.034 0.000 2.224 103 I HA -0.318 3.852 4.170 0.000 0.000 0.223 103 I C 3.014 179.096 176.117 -0.058 0.000 0.979 103 I CA 2.443 63.718 61.300 -0.041 0.000 1.295 103 I CB -0.593 37.386 38.000 -0.034 0.000 1.002 103 I HN 0.666 nan 8.210 nan 0.000 0.381 104 Q N 0.491 120.258 119.800 -0.055 0.000 2.250 104 Q HA -0.207 4.133 4.340 0.000 0.000 0.215 104 Q C 0.858 176.794 176.000 -0.106 0.000 1.002 104 Q CA 1.139 56.901 55.803 -0.069 0.000 0.910 104 Q CB -0.971 27.736 28.738 -0.051 0.000 0.939 104 Q HN 0.444 nan 8.270 nan 0.000 0.416 105 I N 1.750 122.261 120.570 -0.098 0.000 2.996 105 I HA -0.196 3.974 4.170 0.000 0.000 0.311 105 I C 1.434 177.413 176.117 -0.231 0.000 1.219 105 I CA 1.151 62.371 61.300 -0.132 0.000 1.452 105 I CB 0.011 37.964 38.000 -0.080 0.000 1.319 105 I HN 0.322 nan 8.210 nan 0.000 0.564 106 E N 3.917 123.858 120.200 -0.432 0.000 2.441 106 E HA 0.173 4.524 4.350 0.000 0.000 0.212 106 E C -0.662 175.479 176.600 -0.765 0.000 0.840 106 E CA 0.258 56.221 56.400 -0.729 0.000 1.143 106 E CB 0.593 29.572 29.700 -1.202 0.000 1.153 106 E HN 0.444 nan 8.360 nan 0.000 0.539 107 F N 0.539 120.487 119.950 -0.003 0.000 2.611 107 F HA 0.781 5.308 4.527 0.000 0.000 0.324 107 F C -0.212 175.586 175.800 -0.003 0.000 1.061 107 F CA -1.418 56.581 58.000 -0.002 0.000 0.954 107 F CB 1.724 40.723 39.000 -0.001 0.000 1.301 107 F HN -0.183 nan 8.300 nan 0.000 0.482 108 A N 1.013 123.948 122.820 0.193 0.000 2.599 108 A HA 0.678 4.998 4.320 0.000 0.000 0.294 108 A C -1.762 175.867 177.584 0.075 0.000 1.055 108 A CA -0.952 51.146 52.037 0.101 0.000 0.683 108 A CB 1.897 20.931 19.000 0.056 0.000 1.278 108 A HN 0.504 nan 8.150 nan 0.000 0.412 109 K N 1.128 121.558 120.400 0.051 0.000 2.164 109 K HA 0.532 4.852 4.320 0.000 0.000 0.258 109 K C 1.027 177.642 176.600 0.025 0.000 0.951 109 K CA -0.523 55.785 56.287 0.034 0.000 0.844 109 K CB 1.891 34.406 32.500 0.026 0.000 1.099 109 K HN 0.452 nan 8.250 nan 0.000 0.435 110 V N 2.550 122.476 119.914 0.020 0.000 2.216 110 V HA -0.170 3.950 4.120 0.000 0.000 0.242 110 V C 0.774 176.875 176.094 0.013 0.000 1.042 110 V CA 0.918 63.227 62.300 0.015 0.000 0.991 110 V CB -0.491 31.340 31.823 0.013 0.000 0.633 110 V HN 0.731 nan 8.190 nan 0.000 0.449 111 I N -0.679 119.897 120.570 0.011 0.000 8.987 111 I HA -0.176 3.994 4.170 0.000 0.000 0.126 111 I C -0.433 175.688 176.117 0.007 0.000 1.864 111 I CA 0.287 61.592 61.300 0.009 0.000 2.042 111 I CB -1.121 36.885 38.000 0.010 0.000 3.930 111 I HN 0.480 nan 8.210 nan 0.000 0.170 112 L N 2.629 123.855 121.223 0.006 0.000 2.265 112 L HA 0.797 5.137 4.340 0.000 0.000 0.288 112 L C 0.798 177.670 176.870 0.005 0.000 1.058 112 L CA -0.069 54.774 54.840 0.005 0.000 0.809 112 L CB 1.500 43.561 42.059 0.004 0.000 1.179 112 L HN 0.803 nan 8.230 nan 0.000 0.429 113 A N 2.726 125.549 122.820 0.004 0.000 2.211 113 A HA 0.709 5.029 4.320 0.000 0.000 0.208 113 A C 1.187 178.773 177.584 0.003 0.000 1.250 113 A CA 0.598 52.637 52.037 0.004 0.000 0.935 113 A CB 0.394 19.397 19.000 0.004 0.000 0.982 113 A HN 1.123 nan 8.150 nan 0.000 0.490 114 G N -0.439 108.363 108.800 0.003 0.000 2.313 114 G HA2 0.088 4.048 3.960 0.000 0.000 0.098 114 G HA3 0.088 4.048 3.960 0.000 0.000 0.098 114 G C -0.401 174.501 174.900 0.003 0.000 1.736 114 G CA 0.025 45.127 45.100 0.003 0.000 1.073 114 G HN 0.268 nan 8.290 nan 0.000 0.293 115 E N -0.319 119.883 120.200 0.003 0.000 2.494 115 E HA 0.455 4.805 4.350 0.000 0.000 0.262 115 E C 0.895 177.497 176.600 0.003 0.000 1.294 115 E CA 1.270 57.672 56.400 0.002 0.000 1.062 115 E CB 1.574 31.276 29.700 0.002 0.000 0.982 115 E HN 1.238 nan 8.360 nan 0.000 0.495 116 V N -2.056 117.860 119.914 0.003 0.000 4.689 116 V HA -0.217 3.903 4.120 0.000 0.000 0.158 116 V C 0.994 177.090 176.094 0.002 0.000 1.405 116 V CA 1.344 63.645 62.300 0.003 0.000 0.791 116 V CB -0.829 30.996 31.823 0.003 0.000 0.887 116 V HN 0.831 nan 8.190 nan 0.000 0.618 117 T N 1.292 115.847 114.554 0.002 0.000 4.794 117 T HA -0.450 3.900 4.350 0.000 0.000 0.176 117 T C 1.091 175.792 174.700 0.002 0.000 1.722 117 T CA 3.323 65.425 62.100 0.002 0.000 1.133 117 T CB -2.088 66.781 68.868 0.002 0.000 1.246 117 T HN 1.832 nan 8.240 nan 0.000 0.507 118 T N 5.404 119.959 114.554 0.002 0.000 2.866 118 T HA 0.242 4.592 4.350 0.000 0.000 0.293 118 T C -2.692 172.009 174.700 0.002 0.000 1.005 118 T CA -1.228 60.873 62.100 0.002 0.000 1.162 118 T CB 0.082 68.951 68.868 0.002 0.000 0.968 118 T HN 0.189 nan 8.240 nan 0.000 0.530 119 P HA 0.290 nan 4.420 nan 0.000 0.267 119 P C -0.891 176.411 177.300 0.003 0.000 1.205 119 P CA -0.247 62.855 63.100 0.003 0.000 0.765 119 P CB 0.652 32.354 31.700 0.002 0.000 0.828 120 V N 1.869 121.785 119.914 0.003 0.000 3.160 120 V HA 0.691 4.811 4.120 0.000 0.000 0.310 120 V C -0.157 175.939 176.094 0.004 0.000 1.181 120 V CA -0.807 61.495 62.300 0.004 0.000 1.047 120 V CB 2.439 34.264 31.823 0.004 0.000 1.068 120 V HN 0.552 nan 8.190 nan 0.000 0.441 121 T N -0.724 113.833 114.554 0.005 0.000 2.864 121 T HA 0.635 4.985 4.350 0.000 0.000 0.299 121 T C -0.627 174.077 174.700 0.007 0.000 1.011 121 T CA -0.616 61.488 62.100 0.006 0.000 0.975 121 T CB 0.849 69.720 68.868 0.005 0.000 0.962 121 T HN 0.903 nan 8.240 nan 0.000 0.448 122 V N 1.831 121.750 119.914 0.008 0.000 2.530 122 V HA 0.621 4.741 4.120 0.000 0.000 0.282 122 V C 0.455 176.556 176.094 0.012 0.000 1.048 122 V CA -0.870 61.436 62.300 0.010 0.000 0.997 122 V CB 0.643 32.473 31.823 0.012 0.000 0.987 122 V HN 0.907 nan 8.190 nan 0.000 0.477 123 R N 3.346 123.854 120.500 0.013 0.000 2.360 123 R HA 0.530 4.870 4.340 0.000 0.000 0.318 123 R C 0.654 176.965 176.300 0.019 0.000 0.950 123 R CA 0.283 56.391 56.100 0.014 0.000 0.837 123 R CB 1.197 31.504 30.300 0.011 0.000 1.165 123 R HN 1.485 nan 8.270 nan 0.000 0.458 124 G N 4.070 112.885 108.800 0.024 0.000 2.324 124 G HA2 -0.236 3.724 3.960 0.000 0.000 0.292 124 G HA3 -0.236 3.724 3.960 0.000 0.000 0.292 124 G C -0.490 174.438 174.900 0.047 0.000 1.079 124 G CA 0.208 45.329 45.100 0.036 0.000 1.026 124 G HN 0.457 nan 8.290 nan 0.000 0.506 125 L N -1.675 119.573 121.223 0.042 0.000 2.466 125 L HA 0.630 4.970 4.340 0.000 0.000 0.258 125 L C 0.468 177.361 176.870 0.039 0.000 0.973 125 L CA -1.449 53.420 54.840 0.049 0.000 0.826 125 L CB 1.825 43.906 42.059 0.038 0.000 1.372 125 L HN 0.143 nan 8.230 nan 0.000 0.409 126 R N 0.474 120.999 120.500 0.042 0.000 2.637 126 R HA 0.726 5.066 4.340 0.000 0.000 0.269 126 R C -0.869 175.443 176.300 0.020 0.000 1.089 126 R CA -0.247 55.868 56.100 0.025 0.000 1.177 126 R CB 1.438 31.750 30.300 0.019 0.000 1.091 126 R HN 0.367 nan 8.270 nan 0.000 0.540 127 V N 0.423 120.344 119.914 0.012 0.000 3.077 127 V HA 0.386 4.506 4.120 0.000 0.000 0.299 127 V C -1.006 175.092 176.094 0.006 0.000 1.276 127 V CA -0.537 61.769 62.300 0.010 0.000 0.993 127 V CB 2.445 34.274 31.823 0.010 0.000 1.076 127 V HN 0.977 nan 8.190 nan 0.000 0.434 128 T N 2.161 116.719 114.554 0.006 0.000 2.909 128 T HA 0.391 4.741 4.350 0.000 0.000 0.289 128 T C 0.781 175.483 174.700 0.004 0.000 1.005 128 T CA 0.044 62.147 62.100 0.004 0.000 1.084 128 T CB 1.281 70.152 68.868 0.004 0.000 0.975 128 T HN 0.990 nan 8.240 nan 0.000 0.509 129 K N 1.148 121.549 120.400 0.002 0.000 2.574 129 K HA 0.168 4.488 4.320 0.000 0.000 0.193 129 K C 1.512 178.113 176.600 0.003 0.000 1.035 129 K CA 0.982 57.270 56.287 0.002 0.000 0.982 129 K CB -0.436 32.065 32.500 0.001 0.000 0.795 129 K HN 0.714 nan 8.250 nan 0.000 0.491 130 G N -0.792 108.010 108.800 0.003 0.000 3.044 130 G HA2 0.304 4.264 3.960 0.000 0.000 0.223 130 G HA3 0.304 4.264 3.960 0.000 0.000 0.223 130 G C 1.131 176.033 174.900 0.004 0.000 1.123 130 G CA 0.130 45.231 45.100 0.003 0.000 0.765 130 G HN 0.396 nan 8.290 nan 0.000 0.546 131 A N 1.303 124.125 122.820 0.004 0.000 1.999 131 A HA 0.229 4.549 4.320 0.000 0.000 0.200 131 A C 2.164 179.751 177.584 0.005 0.000 1.363 131 A CA 0.860 52.900 52.037 0.005 0.000 0.844 131 A CB -0.147 18.857 19.000 0.006 0.000 0.954 131 A HN 0.251 nan 8.150 nan 0.000 0.481 132 R N 0.122 120.625 120.500 0.005 0.000 2.237 132 R HA 0.111 4.451 4.340 0.000 0.000 0.219 132 R C 1.769 178.071 176.300 0.004 0.000 1.080 132 R CA 1.327 57.430 56.100 0.005 0.000 0.995 132 R CB -0.340 29.962 30.300 0.005 0.000 0.875 132 R HN 0.315 nan 8.270 nan 0.000 0.462 133 A N 2.066 124.888 122.820 0.004 0.000 1.835 133 A HA 0.244 4.564 4.320 0.000 0.000 0.213 133 A C 1.644 179.229 177.584 0.003 0.000 1.210 133 A CA 0.738 52.777 52.037 0.003 0.000 0.605 133 A CB -0.598 18.403 19.000 0.003 0.000 0.860 133 A HN 0.443 nan 8.150 nan 0.000 0.447 134 A N -0.486 122.336 122.820 0.003 0.000 2.981 134 A HA 0.540 4.860 4.320 0.000 0.000 0.280 134 A C 0.508 178.094 177.584 0.004 0.000 1.797 134 A CA 0.768 52.807 52.037 0.003 0.000 1.456 134 A CB -0.848 18.154 19.000 0.003 0.000 1.057 134 A HN 1.150 nan 8.150 nan 0.000 0.602 135 I N -1.420 119.152 120.570 0.003 0.000 4.180 135 I HA -0.110 4.060 4.170 0.000 0.000 0.262 135 I C 1.332 177.451 176.117 0.003 0.000 1.038 135 I CA 0.297 61.599 61.300 0.004 0.000 1.452 135 I CB -0.777 37.226 38.000 0.005 0.000 2.218 135 I HN 0.443 nan 8.210 nan 0.000 0.506 136 E N 2.043 122.245 120.200 0.003 0.000 2.118 136 E HA -0.162 4.188 4.350 0.000 0.000 0.195 136 E C 1.959 178.561 176.600 0.003 0.000 0.992 136 E CA 1.596 57.998 56.400 0.003 0.000 0.804 136 E CB -0.082 29.619 29.700 0.003 0.000 0.741 136 E HN 0.652 nan 8.360 nan 0.000 0.458 137 A N 1.670 124.492 122.820 0.003 0.000 1.845 137 A HA -0.044 4.276 4.320 0.000 0.000 0.215 137 A C 2.302 179.888 177.584 0.002 0.000 1.195 137 A CA 1.521 53.559 52.037 0.002 0.000 0.616 137 A CB -0.640 18.361 19.000 0.002 0.000 0.832 137 A HN 0.270 nan 8.150 nan 0.000 0.443 138 A N -0.924 121.897 122.820 0.002 0.000 2.258 138 A HA 0.440 4.760 4.320 0.000 0.000 0.206 138 A C 1.232 178.817 177.584 0.002 0.000 1.222 138 A CA 1.039 53.077 52.037 0.002 0.000 0.822 138 A CB -1.642 17.360 19.000 0.002 0.000 0.804 138 A HN 2.224 nan 8.150 nan 0.000 0.483 139 G N -2.476 106.325 108.800 0.002 0.000 3.172 139 G HA2 0.486 4.446 3.960 0.000 0.000 0.686 139 G HA3 0.486 4.446 3.960 0.000 0.000 0.686 139 G C 0.131 175.033 174.900 0.003 0.000 1.009 139 G CA -0.346 44.755 45.100 0.003 0.000 0.787 139 G HN 2.219 nan 8.290 nan 0.000 0.559 140 G N 0.474 109.276 108.800 0.003 0.000 2.313 140 G HA2 0.701 4.661 3.960 0.000 0.000 0.296 140 G HA3 0.701 4.661 3.960 0.000 0.000 0.296 140 G C -1.324 173.578 174.900 0.004 0.000 1.356 140 G CA -0.066 45.036 45.100 0.004 0.000 0.833 140 G HN 0.891 nan 8.290 nan 0.000 0.552 141 K N -0.598 119.805 120.400 0.005 0.000 2.542 141 K HA 0.559 4.879 4.320 0.000 0.000 0.259 141 K C -1.411 175.193 176.600 0.006 0.000 0.932 141 K CA -0.825 55.465 56.287 0.005 0.000 0.820 141 K CB 2.359 34.862 32.500 0.005 0.000 1.345 141 K HN 0.314 nan 8.250 nan 0.000 0.432 142 I N 3.676 124.250 120.570 0.007 0.000 2.428 142 I HA 0.048 4.218 4.170 0.000 0.000 0.296 142 I C 1.500 177.622 176.117 0.009 0.000 0.985 142 I CA -0.151 61.154 61.300 0.008 0.000 1.260 142 I CB 1.365 39.370 38.000 0.008 0.000 1.389 142 I HN 0.664 nan 8.210 nan 0.000 0.484 143 E N 5.030 125.236 120.200 0.011 0.000 1.964 143 E HA -0.128 4.222 4.350 0.000 0.000 0.203 143 E C 0.433 177.040 176.600 0.012 0.000 0.952 143 E CA 0.553 56.960 56.400 0.012 0.000 0.892 143 E CB -0.481 29.228 29.700 0.016 0.000 0.831 143 E HN 0.585 nan 8.360 nan 0.000 0.548 144 E N 0.000 120.208 120.200 0.014 0.000 2.725 144 E HA 0.000 4.350 4.350 0.000 0.000 0.291 144 E CA 0.000 56.407 56.400 0.012 0.000 0.976 144 E CB 0.000 29.705 29.700 0.009 0.000 0.812 144 E HN 0.000 nan 8.360 nan 0.000 0.440