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 3enp_1_B DATA FIRST_RESID 2 DATA SEQUENCE QLTHQLDLFP ECRVTLLLFK DVKNAGDLRR KAXEGTIDGS LINPTVIVDP DATA SEQUENCE FQILVAANKA VHLYKLGKXK TRTLSTEIIF NLSPNNNISE ALKKFGISAN DATA SEQUENCE DTSILIVYIE EGEKQINQEY LISQVEGHQV SLKNLPEIXN ITEVKKIYKL DATA SEQUENCE SSQEESIGTL LDAIICRXST K 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.966 176.000 -0.057 0.000 1.003 2 Q CA 0.000 55.759 55.803 -0.074 0.000 1.022 2 Q CB 0.000 28.707 28.738 -0.052 0.000 1.108 3 L N 1.331 122.515 121.223 -0.065 0.000 2.313 3 L HA 0.750 5.090 4.340 0.000 0.000 0.283 3 L C -1.141 175.700 176.870 -0.049 0.000 1.013 3 L CA 0.170 54.985 54.840 -0.042 0.000 0.816 3 L CB 2.170 44.209 42.059 -0.034 0.000 1.236 3 L HN 0.827 nan 8.230 nan 0.000 0.419 4 T N 3.193 117.739 114.554 -0.013 0.000 2.861 4 T HA 0.547 4.897 4.350 0.000 0.000 0.287 4 T C -1.693 173.049 174.700 0.069 0.000 1.003 4 T CA -0.361 61.737 62.100 -0.004 0.000 0.977 4 T CB 0.352 69.212 68.868 -0.014 0.000 0.996 4 T HN 0.781 nan 8.240 nan 0.000 0.448 5 H N 2.868 121.911 119.070 -0.045 0.000 2.934 5 H HA 0.412 4.968 4.556 0.000 0.000 0.340 5 H C -0.741 174.578 175.328 -0.016 0.000 1.008 5 H CA -0.614 55.418 56.048 -0.027 0.000 1.317 5 H CB 1.195 30.938 29.762 -0.032 0.000 1.670 5 H HN 0.336 nan 8.280 nan 0.000 0.516 6 Q N 4.333 123.860 119.800 -0.455 0.000 2.307 6 Q HA 0.118 4.458 4.340 0.000 0.000 0.259 6 Q C -0.507 175.200 176.000 -0.489 0.000 0.998 6 Q CA -0.868 54.740 55.803 -0.326 0.000 0.923 6 Q CB 1.166 29.775 28.738 -0.216 0.000 1.196 6 Q HN 0.554 nan 8.270 nan 0.000 0.416 7 L N 4.293 125.430 121.223 -0.145 0.000 2.534 7 L HA -0.097 4.243 4.340 0.000 0.000 0.271 7 L C 1.641 178.490 176.870 -0.034 0.000 1.178 7 L CA 0.800 55.650 54.840 0.017 0.000 0.907 7 L CB 0.144 42.317 42.059 0.189 0.000 1.164 7 L HN 0.672 nan 8.230 nan 0.000 0.482 8 D N 3.430 123.808 120.400 -0.036 0.000 2.178 8 D HA -0.191 4.450 4.640 0.000 0.000 0.202 8 D C 1.718 177.942 176.300 -0.127 0.000 0.974 8 D CA 1.022 54.981 54.000 -0.069 0.000 0.841 8 D CB 0.405 41.181 40.800 -0.040 0.000 0.953 8 D HN 0.582 nan 8.370 nan 0.000 0.478 9 L N -0.756 120.352 121.223 -0.191 0.000 2.156 9 L HA -0.020 4.320 4.340 0.000 0.000 0.208 9 L C 0.337 176.744 176.870 -0.772 0.000 1.095 9 L CA 0.751 55.288 54.840 -0.506 0.000 0.770 9 L CB 0.018 41.695 42.059 -0.636 0.000 0.914 9 L HN -0.079 nan 8.230 nan 0.000 0.439 10 F N -0.807 119.125 119.950 -0.031 0.000 2.550 10 F HA 0.338 4.865 4.527 0.000 0.000 0.348 10 F C -1.754 174.037 175.800 -0.015 0.000 1.219 10 F CA -1.964 56.027 58.000 -0.014 0.000 1.203 10 F CB 0.311 39.316 39.000 0.009 0.000 1.436 10 F HN -0.175 nan 8.300 nan 0.000 0.541 11 P HA -0.198 nan 4.420 nan 0.000 0.219 11 P C 0.975 178.303 177.300 0.048 0.000 1.146 11 P CA 1.377 64.492 63.100 0.025 0.000 0.808 11 P CB 0.195 31.894 31.700 -0.002 0.000 0.779 12 E N -1.905 118.346 120.200 0.085 0.000 2.511 12 E HA -0.013 4.337 4.350 0.000 0.000 0.196 12 E C 0.076 176.720 176.600 0.073 0.000 1.066 12 E CA 0.063 56.505 56.400 0.071 0.000 0.871 12 E CB -1.369 28.375 29.700 0.073 0.000 0.863 12 E HN 0.167 nan 8.360 nan 0.000 0.520 13 C N 2.163 121.520 119.300 0.095 0.000 2.295 13 C HA 0.677 5.137 4.460 0.000 0.000 0.331 13 C C 0.045 175.068 174.990 0.054 0.000 1.280 13 C CA -0.963 58.102 59.018 0.079 0.000 1.746 13 C CB -0.291 27.508 27.740 0.098 0.000 2.328 13 C HN 0.456 nan 8.230 nan 0.000 0.521 14 R N 1.923 122.449 120.500 0.043 0.000 2.561 14 R HA 0.782 5.122 4.340 0.000 0.000 0.297 14 R C -1.179 175.135 176.300 0.024 0.000 0.969 14 R CA -0.465 55.650 56.100 0.025 0.000 0.879 14 R CB 1.134 31.443 30.300 0.015 0.000 1.178 14 R HN 0.534 nan 8.270 nan 0.000 0.445 15 V N 2.250 122.178 119.914 0.023 0.000 2.483 15 V HA 0.686 4.806 4.120 0.000 0.000 0.295 15 V C -1.097 174.922 176.094 -0.125 0.000 1.035 15 V CA 0.012 62.290 62.300 -0.037 0.000 0.896 15 V CB 1.939 33.763 31.823 0.001 0.000 0.986 15 V HN 0.966 nan 8.190 nan 0.000 0.447 16 T N 7.741 122.088 114.554 -0.346 0.000 2.841 16 T HA 0.737 5.087 4.350 0.000 0.000 0.283 16 T C -0.907 173.539 174.700 -0.425 0.000 1.000 16 T CA -0.272 61.547 62.100 -0.468 0.000 0.977 16 T CB 1.307 69.679 68.868 -0.825 0.000 0.979 16 T HN 0.585 nan 8.240 nan 0.000 0.446 17 L N 3.386 124.470 121.223 -0.232 0.000 2.346 17 L HA 0.674 5.015 4.340 0.000 0.000 0.276 17 L C -0.799 176.006 176.870 -0.107 0.000 1.006 17 L CA -0.416 54.345 54.840 -0.132 0.000 0.817 17 L CB 1.487 43.498 42.059 -0.080 0.000 1.272 17 L HN 0.490 nan 8.230 nan 0.000 0.421 18 L N 3.849 125.042 121.223 -0.051 0.000 2.408 18 L HA 0.657 4.997 4.340 0.000 0.000 0.268 18 L C -1.207 175.589 176.870 -0.123 0.000 0.986 18 L CA -0.685 54.090 54.840 -0.108 0.000 0.820 18 L CB 2.260 44.327 42.059 0.013 0.000 1.303 18 L HN 0.336 nan 8.230 nan 0.000 0.411 19 L N 2.623 123.655 121.223 -0.318 0.000 2.346 19 L HA 0.694 5.034 4.340 0.000 0.000 0.276 19 L C -1.469 175.143 176.870 -0.430 0.000 1.006 19 L CA -0.023 54.701 54.840 -0.194 0.000 0.817 19 L CB 1.552 43.551 42.059 -0.100 0.000 1.272 19 L HN 0.274 nan 8.230 nan 0.000 0.421 20 F N 3.776 123.742 119.950 0.028 0.000 2.540 20 F HA 0.603 5.131 4.527 0.000 0.000 0.317 20 F C -0.141 175.690 175.800 0.052 0.000 1.104 20 F CA -0.651 57.371 58.000 0.037 0.000 0.913 20 F CB 1.886 40.903 39.000 0.028 0.000 1.170 20 F HN 0.456 nan 8.300 nan 0.000 0.450 21 K N 0.408 120.960 120.400 0.252 0.000 2.295 21 K HA 0.559 4.879 4.320 0.000 0.000 0.239 21 K C -1.125 175.573 176.600 0.164 0.000 0.991 21 K CA -0.713 55.678 56.287 0.173 0.000 0.845 21 K CB 1.520 34.097 32.500 0.129 0.000 1.197 21 K HN 0.550 nan 8.250 nan 0.000 0.441 22 D N 0.001 120.456 120.400 0.091 0.000 2.705 22 D HA -0.116 4.524 4.640 0.000 0.000 0.240 22 D C -0.831 175.508 176.300 0.065 0.000 1.137 22 D CA 0.619 54.654 54.000 0.058 0.000 0.677 22 D CB -1.462 39.356 40.800 0.030 0.000 1.049 22 D HN 0.320 nan 8.370 nan 0.000 0.427 23 V N 0.135 120.084 119.914 0.059 0.000 2.372 23 V HA 0.370 4.490 4.120 0.000 0.000 0.261 23 V C 1.738 177.836 176.094 0.008 0.000 1.055 23 V CA 0.792 63.112 62.300 0.033 0.000 0.930 23 V CB 0.961 32.800 31.823 0.026 0.000 1.031 23 V HN 0.423 nan 8.190 nan 0.000 0.479 24 K N 3.851 124.250 120.400 -0.000 0.000 2.418 24 K HA 0.002 4.323 4.320 0.000 0.000 0.195 24 K C 0.907 177.496 176.600 -0.018 0.000 1.035 24 K CA 1.055 57.338 56.287 -0.006 0.000 1.003 24 K CB -0.165 32.333 32.500 -0.003 0.000 0.793 24 K HN 0.826 nan 8.250 nan 0.000 0.494 25 N N -0.869 117.811 118.700 -0.032 0.000 2.433 25 N HA 0.286 5.026 4.740 0.000 0.000 0.270 25 N C 1.171 176.654 175.510 -0.046 0.000 1.354 25 N CA 0.456 53.481 53.050 -0.041 0.000 0.889 25 N CB 0.393 38.849 38.487 -0.053 0.000 1.285 25 N HN 0.114 nan 8.380 nan 0.000 0.503 26 A N 0.629 123.428 122.820 -0.034 0.000 1.948 26 A HA -0.007 4.313 4.320 0.000 0.000 0.220 26 A C 2.143 179.712 177.584 -0.026 0.000 1.177 26 A CA 1.882 53.901 52.037 -0.030 0.000 0.636 26 A CB -1.292 17.699 19.000 -0.014 0.000 0.815 26 A HN 0.446 nan 8.150 nan 0.000 0.449 27 G N 0.292 109.079 108.800 -0.021 0.000 2.491 27 G HA2 -0.323 3.637 3.960 0.000 0.000 0.218 27 G HA3 -0.323 3.637 3.960 0.000 0.000 0.218 27 G C 1.137 176.025 174.900 -0.020 0.000 1.180 27 G CA 1.287 46.377 45.100 -0.017 0.000 0.774 27 G HN 0.535 nan 8.290 nan 0.000 0.562 28 D N 0.691 121.075 120.400 -0.026 0.000 2.117 28 D HA -0.079 4.561 4.640 0.000 0.000 0.197 28 D C 2.674 178.952 176.300 -0.038 0.000 0.987 28 D CA 0.553 54.535 54.000 -0.030 0.000 0.829 28 D CB -0.459 40.320 40.800 -0.035 0.000 0.961 28 D HN 0.332 nan 8.370 nan 0.000 0.460 29 L N 0.369 121.562 121.223 -0.050 0.000 2.079 29 L HA -0.145 4.195 4.340 0.000 0.000 0.210 29 L C 2.708 179.557 176.870 -0.034 0.000 1.081 29 L CA 0.977 55.782 54.840 -0.059 0.000 0.752 29 L CB -0.335 41.675 42.059 -0.080 0.000 0.896 29 L HN -0.041 nan 8.230 nan 0.000 0.433 30 R N 0.062 120.549 120.500 -0.023 0.000 2.092 30 R HA -0.163 4.177 4.340 0.000 0.000 0.231 30 R C 2.521 178.816 176.300 -0.007 0.000 1.119 30 R CA 1.230 57.324 56.100 -0.010 0.000 0.970 30 R CB -0.085 30.211 30.300 -0.006 0.000 0.864 30 R HN 0.218 nan 8.270 nan 0.000 0.440 31 R N 0.621 121.114 120.500 -0.011 0.000 2.075 31 R HA -0.106 4.234 4.340 0.000 0.000 0.232 31 R C 1.883 178.179 176.300 -0.008 0.000 1.126 31 R CA 1.610 57.705 56.100 -0.008 0.000 0.963 31 R CB 0.044 30.339 30.300 -0.009 0.000 0.858 31 R HN 0.132 nan 8.270 nan 0.000 0.435 32 K N 0.156 120.548 120.400 -0.014 0.000 2.097 32 K HA -0.053 4.267 4.320 0.000 0.000 0.206 32 K C 1.103 177.699 176.600 -0.006 0.000 1.049 32 K CA 0.986 57.266 56.287 -0.012 0.000 0.933 32 K CB -0.116 32.369 32.500 -0.025 0.000 0.717 32 K HN 0.170 nan 8.250 nan 0.000 0.442 36 G N 2.026 110.829 108.800 0.004 0.000 2.225 36 G HA2 -0.381 3.580 3.960 0.000 0.000 0.267 36 G HA3 -0.381 3.580 3.960 0.000 0.000 0.267 36 G C 0.812 175.718 174.900 0.011 0.000 1.024 36 G CA 1.117 46.221 45.100 0.006 0.000 0.784 36 G HN 0.486 nan 8.290 nan 0.000 0.507 37 T N -2.144 112.419 114.554 0.015 0.000 3.434 37 T HA 0.595 4.945 4.350 0.000 0.000 0.249 37 T C 0.508 175.232 174.700 0.041 0.000 1.050 37 T CA 0.477 62.597 62.100 0.032 0.000 0.952 37 T CB 0.288 69.177 68.868 0.035 0.000 1.046 37 T HN 0.975 nan 8.240 nan 0.000 0.590 38 I N 0.343 120.925 120.570 0.021 0.000 2.722 38 I HA 0.346 4.516 4.170 0.000 0.000 0.292 38 I C -1.592 174.526 176.117 0.000 0.000 1.267 38 I CA -0.854 60.448 61.300 0.004 0.000 1.036 38 I CB 2.025 40.005 38.000 -0.033 0.000 1.281 38 I HN -0.054 nan 8.210 nan 0.000 0.423 39 D N 5.029 125.422 120.400 -0.011 0.000 2.329 39 D HA 0.602 5.243 4.640 0.000 0.000 0.246 39 D C 0.371 176.669 176.300 -0.003 0.000 1.111 39 D CA 1.094 55.072 54.000 -0.036 0.000 0.941 39 D CB 1.557 42.288 40.800 -0.115 0.000 1.169 39 D HN 0.987 nan 8.370 nan 0.000 0.441 40 G N 0.414 109.235 108.800 0.034 0.000 2.757 40 G HA2 -0.119 3.841 3.960 0.000 0.000 0.638 40 G HA3 -0.119 3.841 3.960 0.000 0.000 0.638 40 G C -0.683 174.269 174.900 0.087 0.000 1.344 40 G CA -0.637 44.538 45.100 0.125 0.000 0.855 40 G HN 0.442 nan 8.290 nan 0.000 0.537 41 S N -0.214 115.545 115.700 0.100 0.000 2.454 41 S HA 0.646 5.116 4.470 0.000 0.000 0.306 41 S C 0.351 175.001 174.600 0.084 0.000 1.100 41 S CA -0.621 57.624 58.200 0.075 0.000 1.087 41 S CB 1.140 64.380 63.200 0.067 0.000 1.019 41 S HN 0.641 nan 8.310 nan 0.000 0.480 42 L N 4.425 125.691 121.223 0.072 0.000 2.255 42 L HA 0.541 4.881 4.340 0.000 0.000 0.289 42 L C -0.632 176.289 176.870 0.085 0.000 1.046 42 L CA -0.193 54.690 54.840 0.072 0.000 0.816 42 L CB 0.313 42.399 42.059 0.045 0.000 1.197 42 L HN 0.489 nan 8.230 nan 0.000 0.427 43 I N 2.950 123.578 120.570 0.097 0.000 2.465 43 I HA 0.178 4.348 4.170 0.000 0.000 0.291 43 I C 0.093 176.274 176.117 0.107 0.000 1.014 43 I CA -0.650 60.720 61.300 0.117 0.000 1.093 43 I CB 2.146 40.218 38.000 0.121 0.000 1.267 43 I HN 0.529 nan 8.210 nan 0.000 0.431 44 N N 8.480 127.242 118.700 0.104 0.000 2.416 44 N HA 0.115 4.855 4.740 0.000 0.000 0.271 44 N C -1.893 173.665 175.510 0.080 0.000 1.245 44 N CA -1.139 51.950 53.050 0.065 0.000 0.940 44 N CB 0.813 39.307 38.487 0.012 0.000 1.175 44 N HN 0.247 nan 8.380 nan 0.000 0.483 45 P HA 0.009 nan 4.420 nan 0.000 0.237 45 P C 0.697 178.034 177.300 0.062 0.000 1.178 45 P CA 0.635 63.780 63.100 0.076 0.000 0.766 45 P CB 0.264 32.006 31.700 0.070 0.000 0.876 46 T N -0.195 114.384 114.554 0.042 0.000 2.915 46 T HA -0.055 4.296 4.350 0.000 0.000 0.269 46 T C 1.363 176.086 174.700 0.037 0.000 1.071 46 T CA 1.649 63.764 62.100 0.026 0.000 1.132 46 T CB -0.412 68.456 68.868 -0.001 0.000 0.878 46 T HN 0.097 nan 8.240 nan 0.000 0.479 47 V N -1.415 118.531 119.914 0.055 0.000 3.214 47 V HA 0.447 4.567 4.120 0.000 0.000 0.330 47 V C -0.179 176.048 176.094 0.222 0.000 1.403 47 V CA -0.531 61.830 62.300 0.102 0.000 1.143 47 V CB -0.320 31.483 31.823 -0.033 0.000 1.098 47 V HN 0.134 nan 8.190 nan 0.000 0.463 48 I N 0.888 121.556 120.570 0.163 0.000 2.371 48 I HA 0.331 4.501 4.170 0.000 0.000 0.282 48 I C 1.350 177.527 176.117 0.101 0.000 1.031 48 I CA -0.357 61.035 61.300 0.153 0.000 1.180 48 I CB 1.170 39.245 38.000 0.126 0.000 1.336 48 I HN -0.019 nan 8.210 nan 0.000 0.467 49 V N 4.295 124.264 119.914 0.092 0.000 2.490 49 V HA -0.094 4.026 4.120 0.000 0.000 0.250 49 V C 0.800 176.922 176.094 0.046 0.000 1.061 49 V CA 1.714 64.048 62.300 0.057 0.000 1.064 49 V CB -0.305 31.538 31.823 0.034 0.000 0.670 49 V HN 0.825 nan 8.190 nan 0.000 0.461 50 D N -2.920 117.516 120.400 0.061 0.000 2.706 50 D HA 0.166 4.806 4.640 0.000 0.000 0.227 50 D C -2.509 173.839 176.300 0.080 0.000 1.233 50 D CA -1.043 52.995 54.000 0.065 0.000 0.768 50 D CB 2.232 43.069 40.800 0.063 0.000 1.490 50 D HN -0.181 nan 8.370 nan 0.000 0.458 51 P HA -0.084 nan 4.420 nan 0.000 0.217 51 P C 1.476 178.786 177.300 0.017 0.000 1.148 51 P CA 0.762 63.877 63.100 0.024 0.000 0.828 51 P CB -0.073 31.632 31.700 0.008 0.000 0.783 52 F N 0.827 120.729 119.950 -0.080 0.000 2.115 52 F HA -0.296 4.231 4.527 0.000 0.000 0.300 52 F C 2.444 178.188 175.800 -0.092 0.000 1.092 52 F CA 1.887 59.827 58.000 -0.101 0.000 1.245 52 F CB -0.607 38.344 39.000 -0.081 0.000 0.995 52 F HN -0.069 nan 8.300 nan 0.000 0.481 53 Q N 0.127 119.971 119.800 0.073 0.000 2.124 53 Q HA -0.210 4.130 4.340 0.000 0.000 0.202 53 Q C 2.167 178.103 176.000 -0.107 0.000 0.977 53 Q CA 1.891 57.684 55.803 -0.015 0.000 0.850 53 Q CB -0.126 28.633 28.738 0.036 0.000 0.901 53 Q HN 0.455 nan 8.270 nan 0.000 0.429 54 I N 0.840 121.359 120.570 -0.086 0.000 2.315 54 I HA -0.257 3.913 4.170 0.000 0.000 0.248 54 I C 2.281 178.302 176.117 -0.161 0.000 1.117 54 I CA 1.071 62.316 61.300 -0.092 0.000 1.404 54 I CB -1.067 36.901 38.000 -0.053 0.000 1.071 54 I HN 0.342 nan 8.210 nan 0.000 0.419 55 L N -0.079 120.984 121.223 -0.268 0.000 2.046 55 L HA -0.164 4.176 4.340 0.000 0.000 0.208 55 L C 2.689 179.367 176.870 -0.321 0.000 1.077 55 L CA 0.803 55.436 54.840 -0.344 0.000 0.747 55 L CB -0.746 40.965 42.059 -0.581 0.000 0.896 55 L HN 0.030 nan 8.230 nan 0.000 0.432 56 V N 0.395 120.061 119.914 -0.412 0.000 2.295 56 V HA -0.313 3.807 4.120 0.000 0.000 0.246 56 V C 2.850 178.860 176.094 -0.139 0.000 1.049 56 V CA 1.893 64.024 62.300 -0.281 0.000 1.024 56 V CB -0.982 30.666 31.823 -0.291 0.000 0.648 56 V HN 0.485 nan 8.190 nan 0.000 0.447 57 A N 0.045 122.786 122.820 -0.133 0.000 1.892 57 A HA -0.210 4.110 4.320 0.000 0.000 0.218 57 A C 2.403 179.958 177.584 -0.048 0.000 1.188 57 A CA 2.530 54.514 52.037 -0.088 0.000 0.631 57 A CB -0.860 18.082 19.000 -0.097 0.000 0.822 57 A HN 0.612 nan 8.150 nan 0.000 0.447 58 A N -0.362 122.425 122.820 -0.055 0.000 1.929 58 A HA -0.171 4.150 4.320 0.000 0.000 0.216 58 A C 2.054 179.645 177.584 0.011 0.000 1.176 58 A CA 1.539 53.561 52.037 -0.026 0.000 0.628 58 A CB -0.737 18.242 19.000 -0.035 0.000 0.816 58 A HN 0.698 nan 8.150 nan 0.000 0.444 59 N N -0.012 118.701 118.700 0.022 0.000 2.069 59 N HA -0.244 4.497 4.740 0.000 0.000 0.191 59 N C 2.018 177.628 175.510 0.168 0.000 1.031 59 N CA 2.247 55.366 53.050 0.114 0.000 0.852 59 N CB -0.201 38.335 38.487 0.081 0.000 1.018 59 N HN 0.491 nan 8.380 nan 0.000 0.423 60 K N 0.843 121.311 120.400 0.112 0.000 2.097 60 K HA 0.079 4.399 4.320 0.000 0.000 0.205 60 K C 2.163 178.828 176.600 0.109 0.000 1.050 60 K CA 1.307 57.676 56.287 0.137 0.000 0.938 60 K CB -1.122 31.415 32.500 0.062 0.000 0.718 60 K HN 0.453 nan 8.250 nan 0.000 0.442 61 A N 0.780 123.637 122.820 0.061 0.000 1.858 61 A HA -0.030 4.291 4.320 0.000 0.000 0.216 61 A C 2.574 180.183 177.584 0.041 0.000 1.190 61 A CA 1.921 53.986 52.037 0.046 0.000 0.617 61 A CB -0.685 18.322 19.000 0.013 0.000 0.827 61 A HN 0.331 nan 8.150 nan 0.000 0.443 62 V N -0.170 119.734 119.914 -0.016 0.000 2.332 62 V HA -0.342 3.778 4.120 0.000 0.000 0.248 62 V C 2.436 178.417 176.094 -0.188 0.000 1.055 62 V CA 2.443 64.661 62.300 -0.137 0.000 1.038 62 V CB -1.167 30.488 31.823 -0.280 0.000 0.651 62 V HN 0.823 nan 8.190 nan 0.000 0.450 63 H N -0.328 118.625 119.070 -0.195 0.000 2.290 63 H HA -0.125 4.431 4.556 0.000 0.000 0.298 63 H C 2.244 177.580 175.328 0.014 0.000 1.087 63 H CA 1.671 57.702 56.048 -0.027 0.000 1.291 63 H CB 0.075 29.982 29.762 0.242 0.000 1.369 63 H HN 0.302 nan 8.280 nan 0.000 0.492 64 L N -0.033 121.224 121.223 0.056 0.000 2.217 64 L HA -0.177 4.163 4.340 0.000 0.000 0.211 64 L C 2.389 179.285 176.870 0.043 0.000 1.107 64 L CA 0.800 55.633 54.840 -0.010 0.000 0.783 64 L CB -0.621 41.435 42.059 -0.004 0.000 0.919 64 L HN 0.405 nan 8.230 nan 0.000 0.442 65 Y N 1.596 121.864 120.300 -0.054 0.000 2.163 65 Y HA -0.238 4.313 4.550 0.000 0.000 0.288 65 Y C 2.522 178.386 175.900 -0.059 0.000 1.136 65 Y CA 1.623 59.687 58.100 -0.061 0.000 1.147 65 Y CB -0.092 38.318 38.460 -0.083 0.000 0.987 65 Y HN -0.051 nan 8.280 nan 0.000 0.509 66 K N -0.093 120.234 120.400 -0.121 0.000 2.283 66 K HA -0.049 4.271 4.320 0.000 0.000 0.202 66 K C 1.758 178.316 176.600 -0.070 0.000 1.048 66 K CA 1.105 57.299 56.287 -0.154 0.000 0.948 66 K CB -0.115 32.328 32.500 -0.095 0.000 0.742 66 K HN 0.372 nan 8.250 nan 0.000 0.458 67 L N -0.821 120.389 121.223 -0.021 0.000 2.446 67 L HA 0.110 4.450 4.340 0.000 0.000 0.219 67 L C 0.965 177.798 176.870 -0.061 0.000 1.116 67 L CA 0.293 55.128 54.840 -0.009 0.000 0.844 67 L CB 0.099 42.157 42.059 -0.002 0.000 0.970 67 L HN 0.356 nan 8.230 nan 0.000 0.457 68 G N 0.815 109.546 108.800 -0.114 0.000 2.246 68 G HA2 -0.223 3.737 3.960 0.000 0.000 0.273 68 G HA3 -0.223 3.737 3.960 0.000 0.000 0.273 68 G C 0.052 174.918 174.900 -0.056 0.000 1.055 68 G CA 0.215 45.249 45.100 -0.111 0.000 0.851 68 G HN 0.203 nan 8.290 nan 0.000 0.500 72 T N -2.847 111.616 114.554 -0.152 0.000 2.910 72 T HA 0.541 4.891 4.350 0.000 0.000 0.279 72 T C 1.211 175.871 174.700 -0.066 0.000 0.989 72 T CA 0.049 62.053 62.100 -0.160 0.000 0.968 72 T CB 1.656 70.428 68.868 -0.160 0.000 1.135 72 T HN 0.126 nan 8.240 nan 0.000 0.562 73 R N -0.355 120.112 120.500 -0.055 0.000 2.193 73 R HA 0.350 4.690 4.340 0.000 0.000 0.213 73 R C 1.578 177.882 176.300 0.007 0.000 1.055 73 R CA 1.326 57.413 56.100 -0.022 0.000 0.995 73 R CB -1.365 28.921 30.300 -0.024 0.000 0.893 73 R HN 1.173 nan 8.270 nan 0.000 0.459 74 T N -5.900 108.657 114.554 0.004 0.000 2.841 74 T HA 0.452 4.802 4.350 0.000 0.000 0.296 74 T C 0.925 175.623 174.700 -0.002 0.000 1.166 74 T CA -0.349 61.759 62.100 0.013 0.000 1.007 74 T CB 1.212 70.079 68.868 -0.002 0.000 1.253 74 T HN -0.034 nan 8.240 nan 0.000 0.511 75 L N 0.783 121.972 121.223 -0.057 0.000 2.046 75 L HA -0.081 4.259 4.340 0.000 0.000 0.208 75 L C 2.770 179.609 176.870 -0.052 0.000 1.077 75 L CA 1.672 56.442 54.840 -0.117 0.000 0.747 75 L CB -0.545 41.332 42.059 -0.304 0.000 0.896 75 L HN 0.852 nan 8.230 nan 0.000 0.432 76 S N -0.902 114.778 115.700 -0.033 0.000 2.368 76 S HA -0.183 4.287 4.470 0.000 0.000 0.225 76 S C 1.881 176.496 174.600 0.025 0.000 1.030 76 S CA 1.837 60.038 58.200 0.003 0.000 0.999 76 S CB -0.365 62.840 63.200 0.008 0.000 0.844 76 S HN 0.684 nan 8.310 nan 0.000 0.459 77 T N 0.169 114.737 114.554 0.022 0.000 2.857 77 T HA 0.007 4.357 4.350 0.000 0.000 0.266 77 T C 1.648 176.394 174.700 0.077 0.000 1.048 77 T CA 1.339 63.464 62.100 0.041 0.000 1.139 77 T CB -0.351 68.522 68.868 0.009 0.000 0.874 77 T HN 0.291 nan 8.240 nan 0.000 0.455 78 E N 1.373 121.610 120.200 0.061 0.000 2.110 78 E HA -0.046 4.305 4.350 0.000 0.000 0.193 78 E C 1.939 178.608 176.600 0.115 0.000 0.988 78 E CA 1.057 57.524 56.400 0.112 0.000 0.804 78 E CB -0.675 29.071 29.700 0.076 0.000 0.745 78 E HN 0.670 nan 8.360 nan 0.000 0.458 79 I N 0.340 120.944 120.570 0.056 0.000 2.163 79 I HA -0.294 3.876 4.170 0.000 0.000 0.243 79 I C 2.205 178.337 176.117 0.025 0.000 1.085 79 I CA 1.121 62.437 61.300 0.028 0.000 1.347 79 I CB -0.333 37.675 38.000 0.013 0.000 1.044 79 I HN 0.186 nan 8.210 nan 0.000 0.408 80 I N -0.075 120.534 120.570 0.064 0.000 2.179 80 I HA -0.305 3.866 4.170 0.000 0.000 0.242 80 I C 2.588 178.726 176.117 0.035 0.000 1.088 80 I CA 1.472 62.814 61.300 0.070 0.000 1.357 80 I CB -0.579 37.495 38.000 0.124 0.000 1.051 80 I HN 0.164 nan 8.210 nan 0.000 0.409 81 F N 2.866 122.785 119.950 -0.053 0.000 2.126 81 F HA -0.241 4.286 4.527 0.000 0.000 0.299 81 F C 2.227 177.951 175.800 -0.127 0.000 1.096 81 F CA 1.669 59.629 58.000 -0.067 0.000 1.255 81 F CB -0.616 38.367 39.000 -0.027 0.000 0.997 81 F HN 0.074 nan 8.300 nan 0.000 0.479 82 N N 0.761 119.349 118.700 -0.186 0.000 2.348 82 N HA -0.153 4.587 4.740 0.000 0.000 0.185 82 N C 1.850 177.148 175.510 -0.353 0.000 1.019 82 N CA 1.243 54.122 53.050 -0.286 0.000 0.880 82 N CB -0.484 37.935 38.487 -0.113 0.000 0.965 82 N HN 0.387 nan 8.380 nan 0.000 0.437 83 L N -0.349 120.609 121.223 -0.441 0.000 2.291 83 L HA 0.023 4.363 4.340 0.000 0.000 0.214 83 L C 1.114 177.422 176.870 -0.937 0.000 1.120 83 L CA 0.161 54.619 54.840 -0.637 0.000 0.799 83 L CB -0.216 41.379 42.059 -0.774 0.000 0.925 83 L HN 0.006 nan 8.230 nan 0.000 0.446 84 S N -0.210 114.964 115.700 -0.878 0.000 2.565 84 S HA 0.179 4.649 4.470 0.000 0.000 0.276 84 S C -1.526 172.928 174.600 -0.244 0.000 1.326 84 S CA -1.289 56.572 58.200 -0.565 0.000 1.045 84 S CB 1.051 64.086 63.200 -0.275 0.000 0.918 84 S HN -0.112 nan 8.310 nan 0.000 0.505 85 P HA -0.003 nan 4.420 nan 0.000 0.225 85 P C -0.099 177.182 177.300 -0.032 0.000 1.148 85 P CA 0.947 64.048 63.100 0.002 0.000 0.779 85 P CB -0.212 31.486 31.700 -0.003 0.000 0.780 86 N N -2.812 115.852 118.700 -0.061 0.000 2.902 86 N HA 0.180 4.920 4.740 0.000 0.000 0.268 86 N C -0.262 175.257 175.510 0.015 0.000 1.450 86 N CA -0.836 52.204 53.050 -0.017 0.000 0.819 86 N CB 0.520 39.023 38.487 0.028 0.000 1.540 86 N HN -0.316 nan 8.380 nan 0.000 0.545 87 N N -0.814 117.948 118.700 0.104 0.000 2.461 87 N HA -0.033 4.707 4.740 0.000 0.000 0.188 87 N C -0.415 175.284 175.510 0.314 0.000 1.134 87 N CA -0.047 53.150 53.050 0.245 0.000 0.878 87 N CB 0.022 38.608 38.487 0.164 0.000 0.972 87 N HN 0.378 nan 8.380 nan 0.000 0.456 88 N N 1.504 120.342 118.700 0.231 0.000 2.431 88 N HA 0.046 4.786 4.740 0.000 0.000 0.265 88 N C 0.717 176.384 175.510 0.261 0.000 1.184 88 N CA 0.135 53.294 53.050 0.183 0.000 0.943 88 N CB 0.743 39.300 38.487 0.116 0.000 1.080 88 N HN 0.152 nan 8.380 nan 0.000 0.477 89 I N 1.619 122.258 120.570 0.115 0.000 2.400 89 I HA -0.169 4.001 4.170 0.000 0.000 0.248 89 I C 2.236 178.400 176.117 0.078 0.000 1.109 89 I CA 0.470 61.781 61.300 0.018 0.000 1.425 89 I CB -0.114 37.718 38.000 -0.280 0.000 1.094 89 I HN 0.486 nan 8.210 nan 0.000 0.425 90 S N 0.580 116.309 115.700 0.048 0.000 2.371 90 S HA -0.189 4.281 4.470 0.000 0.000 0.224 90 S C 2.282 176.920 174.600 0.063 0.000 1.029 90 S CA 1.694 59.919 58.200 0.042 0.000 0.978 90 S CB -0.236 62.977 63.200 0.021 0.000 0.833 90 S HN 0.503 nan 8.310 nan 0.000 0.466 91 E N 0.989 121.234 120.200 0.075 0.000 2.085 91 E HA -0.016 4.334 4.350 0.000 0.000 0.194 91 E C 2.163 178.846 176.600 0.138 0.000 0.994 91 E CA 1.634 58.084 56.400 0.083 0.000 0.801 91 E CB -1.365 28.379 29.700 0.074 0.000 0.743 91 E HN 0.743 nan 8.360 nan 0.000 0.453 92 A N 0.337 123.285 122.820 0.213 0.000 1.902 92 A HA 0.032 4.352 4.320 0.000 0.000 0.217 92 A C 2.526 180.291 177.584 0.301 0.000 1.181 92 A CA 1.565 53.791 52.037 0.316 0.000 0.623 92 A CB -0.371 18.874 19.000 0.409 0.000 0.818 92 A HN 0.471 nan 8.150 nan 0.000 0.443 93 L N -0.794 120.551 121.223 0.204 0.000 2.109 93 L HA -0.136 4.204 4.340 0.000 0.000 0.207 93 L C 3.167 180.107 176.870 0.116 0.000 1.086 93 L CA 1.447 56.381 54.840 0.156 0.000 0.760 93 L CB -0.673 41.445 42.059 0.099 0.000 0.910 93 L HN 0.517 nan 8.230 nan 0.000 0.437 94 K N 0.961 121.412 120.400 0.085 0.000 1.985 94 K HA -0.168 4.152 4.320 0.000 0.000 0.210 94 K C 2.462 179.067 176.600 0.007 0.000 1.047 94 K CA 2.131 58.441 56.287 0.038 0.000 0.932 94 K CB -1.320 31.192 32.500 0.021 0.000 0.716 94 K HN 0.345 nan 8.250 nan 0.000 0.439 95 K N -0.021 120.369 120.400 -0.016 0.000 2.057 95 K HA 0.087 4.408 4.320 0.000 0.000 0.207 95 K C 2.070 178.486 176.600 -0.308 0.000 1.049 95 K CA 1.722 57.892 56.287 -0.194 0.000 0.931 95 K CB -0.666 31.652 32.500 -0.303 0.000 0.714 95 K HN 0.532 nan 8.250 nan 0.000 0.440 96 F N 0.263 120.217 119.950 0.006 0.000 2.746 96 F HA 0.287 4.814 4.527 0.000 0.000 0.297 96 F C 1.693 177.512 175.800 0.031 0.000 1.113 96 F CA -0.388 57.624 58.000 0.019 0.000 1.367 96 F CB 0.348 39.364 39.000 0.026 0.000 1.111 96 F HN 0.306 nan 8.300 nan 0.000 0.590 97 G N 0.884 109.781 108.800 0.163 0.000 2.588 97 G HA2 0.440 4.401 3.960 0.000 0.000 0.281 97 G HA3 0.440 4.401 3.960 0.000 0.000 0.281 97 G C -0.183 174.754 174.900 0.061 0.000 1.236 97 G CA -0.666 44.499 45.100 0.109 0.000 0.969 97 G HN 0.201 nan 8.290 nan 0.000 0.504 98 I N -1.720 118.879 120.570 0.049 0.000 2.662 98 I HA 0.636 4.806 4.170 0.000 0.000 0.291 98 I C 0.319 176.444 176.117 0.014 0.000 1.046 98 I CA -0.569 60.747 61.300 0.027 0.000 1.361 98 I CB 1.693 39.709 38.000 0.026 0.000 1.429 98 I HN 0.413 nan 8.210 nan 0.000 0.558 99 S N 3.026 118.728 115.700 0.004 0.000 2.689 99 S HA 0.698 5.168 4.470 0.000 0.000 0.306 99 S C 0.933 175.531 174.600 -0.004 0.000 1.104 99 S CA -0.240 57.958 58.200 -0.002 0.000 0.973 99 S CB 1.638 64.832 63.200 -0.010 0.000 1.121 99 S HN 0.928 nan 8.310 nan 0.000 0.523 100 A N 2.125 124.941 122.820 -0.006 0.000 2.125 100 A HA -0.024 4.297 4.320 0.000 0.000 0.219 100 A C 1.352 178.932 177.584 -0.007 0.000 1.156 100 A CA 1.466 53.499 52.037 -0.008 0.000 0.671 100 A CB -0.782 18.213 19.000 -0.008 0.000 0.794 100 A HN 0.771 nan 8.150 nan 0.000 0.459 101 N N 0.588 119.284 118.700 -0.006 0.000 2.280 101 N HA 0.052 4.793 4.740 0.000 0.000 0.192 101 N C -0.708 174.800 175.510 -0.002 0.000 1.109 101 N CA 0.080 53.127 53.050 -0.006 0.000 0.855 101 N CB 0.036 38.518 38.487 -0.008 0.000 0.974 101 N HN 0.364 nan 8.380 nan 0.000 0.482 102 D N -0.374 120.026 120.400 0.000 0.000 2.372 102 D HA 0.066 4.707 4.640 0.000 0.000 0.243 102 D C 1.295 177.603 176.300 0.013 0.000 1.121 102 D CA 0.490 54.495 54.000 0.008 0.000 0.898 102 D CB 1.109 41.917 40.800 0.013 0.000 1.202 102 D HN 0.209 nan 8.370 nan 0.000 0.428 103 T N -2.787 111.780 114.554 0.021 0.000 3.043 103 T HA 0.251 4.601 4.350 0.000 0.000 0.272 103 T C 0.363 175.094 174.700 0.051 0.000 0.990 103 T CA -0.324 61.793 62.100 0.028 0.000 0.897 103 T CB 0.283 69.164 68.868 0.022 0.000 1.111 103 T HN 0.106 nan 8.240 nan 0.000 0.529 104 S N 1.013 116.747 115.700 0.058 0.000 2.538 104 S HA 0.797 5.268 4.470 0.000 0.000 0.288 104 S C -1.629 173.027 174.600 0.094 0.000 1.108 104 S CA -0.663 57.590 58.200 0.088 0.000 0.971 104 S CB 1.951 65.195 63.200 0.073 0.000 1.041 104 S HN 0.372 nan 8.310 nan 0.000 0.483 105 I N 2.896 123.555 120.570 0.148 0.000 2.686 105 I HA 0.651 4.821 4.170 0.000 0.000 0.295 105 I C -1.876 174.371 176.117 0.216 0.000 1.114 105 I CA -1.208 60.183 61.300 0.152 0.000 1.038 105 I CB 1.834 39.896 38.000 0.104 0.000 1.238 105 I HN 0.549 nan 8.210 nan 0.000 0.420 106 L N 8.767 130.086 121.223 0.160 0.000 2.305 106 L HA 0.697 5.037 4.340 0.000 0.000 0.284 106 L C -0.929 176.036 176.870 0.158 0.000 1.013 106 L CA -0.360 54.569 54.840 0.148 0.000 0.819 106 L CB 1.207 43.324 42.059 0.097 0.000 1.227 106 L HN 0.574 nan 8.230 nan 0.000 0.417 107 I N 5.137 125.827 120.570 0.200 0.000 2.460 107 I HA 0.787 4.957 4.170 0.000 0.000 0.298 107 I C -1.294 174.898 176.117 0.126 0.000 0.989 107 I CA -0.309 61.101 61.300 0.183 0.000 1.173 107 I CB 1.967 40.105 38.000 0.230 0.000 1.338 107 I HN 0.317 nan 8.210 nan 0.000 0.456 108 V N 7.753 127.733 119.914 0.109 0.000 2.604 108 V HA 0.618 4.738 4.120 0.000 0.000 0.305 108 V C -0.925 175.240 176.094 0.117 0.000 1.043 108 V CA -0.488 61.831 62.300 0.032 0.000 0.888 108 V CB 1.210 33.043 31.823 0.017 0.000 0.995 108 V HN 0.838 nan 8.190 nan 0.000 0.429 109 Y N 3.536 123.848 120.300 0.020 0.000 2.597 109 Y HA 0.889 5.439 4.550 0.000 0.000 0.340 109 Y C -1.107 174.791 175.900 -0.002 0.000 1.097 109 Y CA -1.844 56.260 58.100 0.005 0.000 1.037 109 Y CB 1.711 40.179 38.460 0.014 0.000 1.305 109 Y HN 0.655 nan 8.280 nan 0.000 0.463 110 I N 0.211 120.906 120.570 0.209 0.000 2.569 110 I HA 0.744 4.914 4.170 0.000 0.000 0.296 110 I C -1.460 174.736 176.117 0.131 0.000 1.028 110 I CA -0.705 60.661 61.300 0.110 0.000 1.082 110 I CB 2.401 40.407 38.000 0.010 0.000 1.264 110 I HN 0.788 nan 8.210 nan 0.000 0.429 111 E N 5.161 125.430 120.200 0.115 0.000 2.248 111 E HA 0.568 4.919 4.350 0.000 0.000 0.267 111 E C -1.507 175.129 176.600 0.060 0.000 0.877 111 E CA -0.735 55.721 56.400 0.093 0.000 0.759 111 E CB 2.109 31.888 29.700 0.131 0.000 1.182 111 E HN 0.747 nan 8.360 nan 0.000 0.418 112 E N 1.988 122.217 120.200 0.049 0.000 2.383 112 E HA 0.619 4.970 4.350 0.000 0.000 0.275 112 E C 0.326 176.954 176.600 0.047 0.000 0.918 112 E CA -0.509 55.922 56.400 0.051 0.000 0.764 112 E CB 1.574 31.310 29.700 0.059 0.000 1.252 112 E HN 0.596 nan 8.360 nan 0.000 0.449 113 G N 2.575 111.401 108.800 0.044 0.000 2.547 113 G HA2 -0.385 3.575 3.960 0.000 0.000 0.271 113 G HA3 -0.385 3.575 3.960 0.000 0.000 0.271 113 G C 0.611 175.530 174.900 0.031 0.000 1.209 113 G CA 0.433 45.556 45.100 0.038 0.000 0.959 113 G HN 0.709 nan 8.290 nan 0.000 0.563 114 E N 1.071 121.287 120.200 0.027 0.000 2.208 114 E HA -0.037 4.313 4.350 0.000 0.000 0.193 114 E C 1.260 177.870 176.600 0.017 0.000 0.988 114 E CA 1.140 57.552 56.400 0.020 0.000 0.828 114 E CB -0.109 29.600 29.700 0.016 0.000 0.763 114 E HN 0.612 nan 8.360 nan 0.000 0.478 115 K N 2.377 122.789 120.400 0.019 0.000 2.307 115 K HA 0.027 4.347 4.320 0.000 0.000 0.285 115 K C -0.303 176.306 176.600 0.014 0.000 1.073 115 K CA 0.280 56.574 56.287 0.011 0.000 0.996 115 K CB 0.499 33.005 32.500 0.010 0.000 0.994 115 K HN -0.222 nan 8.250 nan 0.000 0.452 116 Q N 3.394 123.197 119.800 0.004 0.000 2.337 116 Q HA 0.321 4.661 4.340 0.000 0.000 0.266 116 Q C -0.516 175.464 176.000 -0.033 0.000 1.023 116 Q CA -1.119 54.689 55.803 0.009 0.000 0.829 116 Q CB 1.860 30.609 28.738 0.019 0.000 1.306 116 Q HN 0.596 nan 8.270 nan 0.000 0.449 117 I N 2.025 122.548 120.570 -0.079 0.000 2.496 117 I HA -0.032 4.138 4.170 0.000 0.000 0.285 117 I C 0.928 176.968 176.117 -0.128 0.000 1.080 117 I CA 0.080 61.249 61.300 -0.217 0.000 1.404 117 I CB 0.257 37.839 38.000 -0.697 0.000 1.403 117 I HN 0.501 nan 8.210 nan 0.000 0.539 118 N N 5.171 123.823 118.700 -0.079 0.000 2.605 118 N HA -0.027 4.713 4.740 0.000 0.000 0.282 118 N C 1.165 176.691 175.510 0.027 0.000 1.206 118 N CA -0.014 53.038 53.050 0.004 0.000 1.074 118 N CB 0.152 38.663 38.487 0.041 0.000 1.434 118 N HN 0.647 nan 8.380 nan 0.000 0.506 119 Q N 1.733 121.549 119.800 0.027 0.000 2.084 119 Q HA -0.247 4.093 4.340 0.000 0.000 0.202 119 Q C 0.879 176.947 176.000 0.113 0.000 0.978 119 Q CA 1.701 57.557 55.803 0.088 0.000 0.844 119 Q CB 0.227 29.073 28.738 0.180 0.000 0.898 119 Q HN 0.646 nan 8.270 nan 0.000 0.426 120 E N -0.263 120.001 120.200 0.108 0.000 2.097 120 E HA -0.244 4.106 4.350 0.000 0.000 0.196 120 E C 1.628 178.307 176.600 0.132 0.000 1.000 120 E CA 1.591 58.056 56.400 0.108 0.000 0.804 120 E CB -0.545 29.208 29.700 0.088 0.000 0.740 120 E HN 0.470 nan 8.360 nan 0.000 0.454 121 Y N 0.773 121.078 120.300 0.008 0.000 2.242 121 Y HA -0.098 4.452 4.550 0.000 0.000 0.291 121 Y C 2.011 177.905 175.900 -0.010 0.000 1.137 121 Y CA 0.858 58.954 58.100 -0.007 0.000 1.181 121 Y CB -0.251 38.195 38.460 -0.024 0.000 0.989 121 Y HN 0.082 nan 8.280 nan 0.000 0.527 122 L N 0.413 121.570 121.223 -0.111 0.000 1.994 122 L HA -0.205 4.135 4.340 0.000 0.000 0.208 122 L C 2.314 179.084 176.870 -0.167 0.000 1.071 122 L CA 1.864 56.588 54.840 -0.194 0.000 0.745 122 L CB -0.939 41.101 42.059 -0.032 0.000 0.892 122 L HN 0.320 nan 8.230 nan 0.000 0.431 123 I N -0.538 120.047 120.570 0.024 0.000 2.145 123 I HA -0.400 3.770 4.170 0.000 0.000 0.244 123 I C 2.527 178.610 176.117 -0.057 0.000 1.075 123 I CA 1.813 63.186 61.300 0.121 0.000 1.332 123 I CB -0.685 37.450 38.000 0.225 0.000 1.033 123 I HN 0.518 nan 8.210 nan 0.000 0.410 124 S N -0.061 115.583 115.700 -0.093 0.000 2.474 124 S HA -0.182 4.288 4.470 0.000 0.000 0.235 124 S C 1.775 176.251 174.600 -0.207 0.000 0.997 124 S CA 0.797 58.933 58.200 -0.108 0.000 0.949 124 S CB -0.292 62.880 63.200 -0.046 0.000 0.766 124 S HN 0.541 nan 8.310 nan 0.000 0.517 125 Q N 0.248 119.843 119.800 -0.341 0.000 2.424 125 Q HA 0.228 4.568 4.340 0.000 0.000 0.204 125 Q C -0.501 175.325 176.000 -0.289 0.000 0.933 125 Q CA 0.208 55.803 55.803 -0.347 0.000 0.929 125 Q CB 0.461 28.924 28.738 -0.458 0.000 1.037 125 Q HN 0.421 nan 8.270 nan 0.000 0.511 126 V N 1.759 121.462 119.914 -0.351 0.000 2.350 126 V HA 0.083 4.203 4.120 0.000 0.000 0.276 126 V C 0.096 176.048 176.094 -0.237 0.000 1.028 126 V CA -0.321 61.733 62.300 -0.410 0.000 0.860 126 V CB 1.369 32.631 31.823 -0.935 0.000 0.990 126 V HN 0.148 nan 8.190 nan 0.000 0.453 127 E N 3.813 123.926 120.200 -0.145 0.000 2.467 127 E HA 0.411 4.762 4.350 0.000 0.000 0.321 127 E C 0.515 177.105 176.600 -0.017 0.000 1.388 127 E CA 0.041 56.404 56.400 -0.062 0.000 1.508 127 E CB -0.157 29.516 29.700 -0.045 0.000 1.250 127 E HN 0.909 nan 8.360 nan 0.000 0.500 128 G N 0.485 109.296 108.800 0.018 0.000 2.815 128 G HA2 0.129 4.089 3.960 0.000 0.000 0.305 128 G HA3 0.129 4.089 3.960 0.000 0.000 0.305 128 G C -1.617 173.444 174.900 0.269 0.000 1.277 128 G CA -0.646 44.532 45.100 0.130 0.000 0.795 128 G HN 0.359 nan 8.290 nan 0.000 0.528 129 H N 1.078 120.276 119.070 0.214 0.000 2.860 129 H HA 0.346 4.903 4.556 0.000 0.000 0.312 129 H C -0.635 174.788 175.328 0.159 0.000 0.995 129 H CA -0.254 55.892 56.048 0.164 0.000 1.311 129 H CB 1.283 31.097 29.762 0.086 0.000 1.478 129 H HN 0.504 nan 8.280 nan 0.000 0.508 130 Q N 4.362 124.130 119.800 -0.053 0.000 2.274 130 Q HA 0.194 4.534 4.340 0.000 0.000 0.280 130 Q C -0.511 175.301 176.000 -0.313 0.000 1.047 130 Q CA -0.114 55.455 55.803 -0.391 0.000 0.907 130 Q CB 0.538 29.004 28.738 -0.454 0.000 1.171 130 Q HN 0.513 nan 8.270 nan 0.000 0.381 131 V N 0.870 120.641 119.914 -0.239 0.000 2.864 131 V HA 0.561 4.681 4.120 0.000 0.000 0.314 131 V C -0.048 175.963 176.094 -0.139 0.000 1.073 131 V CA -1.034 61.196 62.300 -0.117 0.000 0.956 131 V CB 1.626 33.448 31.823 -0.001 0.000 1.023 131 V HN 0.804 nan 8.190 nan 0.000 0.435 132 S N 1.542 117.190 115.700 -0.087 0.000 2.563 132 S HA 0.135 4.605 4.470 0.000 0.000 0.284 132 S C 0.871 175.433 174.600 -0.062 0.000 1.331 132 S CA -0.042 58.114 58.200 -0.073 0.000 1.047 132 S CB 0.123 63.297 63.200 -0.042 0.000 0.859 132 S HN 0.775 nan 8.310 nan 0.000 0.514 133 L N 3.591 124.779 121.223 -0.059 0.000 2.353 133 L HA -0.010 4.331 4.340 0.000 0.000 0.220 133 L C 2.211 179.069 176.870 -0.019 0.000 1.133 133 L CA 1.026 55.842 54.840 -0.039 0.000 0.798 133 L CB -0.229 41.807 42.059 -0.037 0.000 0.922 133 L HN 0.588 nan 8.230 nan 0.000 0.445 134 K N -0.331 120.059 120.400 -0.017 0.000 2.442 134 K HA -0.082 4.238 4.320 0.000 0.000 0.198 134 K C 1.323 177.921 176.600 -0.003 0.000 1.044 134 K CA 0.753 57.035 56.287 -0.007 0.000 0.948 134 K CB -0.523 31.973 32.500 -0.007 0.000 0.762 134 K HN 0.530 nan 8.250 nan 0.000 0.472 135 N N 0.743 119.441 118.700 -0.004 0.000 2.463 135 N HA 0.016 4.756 4.740 0.000 0.000 0.181 135 N C 1.679 177.195 175.510 0.009 0.000 1.078 135 N CA -0.018 53.034 53.050 0.004 0.000 0.902 135 N CB 0.129 38.620 38.487 0.006 0.000 0.970 135 N HN 0.118 nan 8.380 nan 0.000 0.451 136 L N 1.698 122.926 121.223 0.008 0.000 2.043 136 L HA -0.148 4.192 4.340 0.000 0.000 0.212 136 L C -0.740 176.142 176.870 0.020 0.000 1.075 136 L CA 1.855 56.706 54.840 0.017 0.000 0.752 136 L CB -1.225 40.846 42.059 0.019 0.000 0.891 136 L HN 0.073 nan 8.230 nan 0.000 0.432 137 P HA -0.196 nan 4.420 nan 0.000 0.219 137 P C 1.054 178.363 177.300 0.015 0.000 1.146 137 P CA 1.324 64.432 63.100 0.015 0.000 0.808 137 P CB -0.075 31.630 31.700 0.009 0.000 0.779 138 E N -1.203 119.005 120.200 0.014 0.000 2.340 138 E HA 0.032 4.382 4.350 0.000 0.000 0.194 138 E C 0.971 177.581 176.600 0.017 0.000 0.996 138 E CA 0.077 56.485 56.400 0.014 0.000 0.869 138 E CB -0.278 29.429 29.700 0.011 0.000 0.835 138 E HN 0.199 nan 8.360 nan 0.000 0.493 142 I N 3.562 124.148 120.570 0.027 0.000 2.493 142 I HA -0.105 4.066 4.170 0.000 0.000 0.254 142 I C 1.885 178.023 176.117 0.035 0.000 1.160 142 I CA 1.847 63.167 61.300 0.034 0.000 1.445 142 I CB -0.036 37.978 38.000 0.024 0.000 1.086 142 I HN 0.670 nan 8.210 nan 0.000 0.433 143 T N -0.055 114.513 114.554 0.024 0.000 2.812 143 T HA -0.089 4.261 4.350 0.000 0.000 0.264 143 T C 1.825 176.537 174.700 0.019 0.000 1.042 143 T CA 1.070 63.181 62.100 0.019 0.000 1.140 143 T CB -0.197 68.676 68.868 0.009 0.000 0.870 143 T HN 0.287 nan 8.240 nan 0.000 0.445 144 E N 0.963 121.170 120.200 0.012 0.000 2.031 144 E HA -0.079 4.271 4.350 0.000 0.000 0.193 144 E C 2.556 179.168 176.600 0.021 0.000 0.994 144 E CA 0.710 57.107 56.400 -0.006 0.000 0.800 144 E CB -0.737 28.948 29.700 -0.025 0.000 0.752 144 E HN 0.261 nan 8.360 nan 0.000 0.447 145 V N 1.890 121.849 119.914 0.075 0.000 2.250 145 V HA -0.310 3.810 4.120 0.000 0.000 0.250 145 V C 2.424 178.652 176.094 0.224 0.000 1.060 145 V CA 2.089 64.503 62.300 0.190 0.000 1.030 145 V CB -0.411 31.518 31.823 0.177 0.000 0.643 145 V HN 0.250 nan 8.190 nan 0.000 0.445 146 K N -0.491 119.987 120.400 0.130 0.000 2.057 146 K HA -0.204 4.116 4.320 0.000 0.000 0.206 146 K C 2.279 178.933 176.600 0.091 0.000 1.050 146 K CA 1.433 57.787 56.287 0.113 0.000 0.935 146 K CB -0.205 32.334 32.500 0.065 0.000 0.715 146 K HN 0.387 nan 8.250 nan 0.000 0.439 147 K N 1.305 121.734 120.400 0.048 0.000 1.969 147 K HA -0.154 4.166 4.320 0.000 0.000 0.216 147 K C 2.103 178.702 176.600 -0.001 0.000 1.048 147 K CA 1.541 57.837 56.287 0.015 0.000 0.948 147 K CB -0.228 32.265 32.500 -0.012 0.000 0.726 147 K HN -0.006 nan 8.250 nan 0.000 0.442 148 I N 0.010 120.548 120.570 -0.053 0.000 2.185 148 I HA -0.312 3.858 4.170 0.000 0.000 0.246 148 I C 1.445 177.443 176.117 -0.198 0.000 1.088 148 I CA 1.557 62.749 61.300 -0.181 0.000 1.347 148 I CB -0.166 37.624 38.000 -0.350 0.000 1.041 148 I HN 0.293 nan 8.210 nan 0.000 0.415 149 Y N 0.691 121.031 120.300 0.067 0.000 2.468 149 Y HA 0.247 4.798 4.550 0.000 0.000 0.268 149 Y C 1.337 177.260 175.900 0.038 0.000 1.177 149 Y CA 0.303 58.442 58.100 0.065 0.000 1.265 149 Y CB -0.426 38.075 38.460 0.068 0.000 1.103 149 Y HN 0.115 nan 8.280 nan 0.000 0.522 150 K N 0.577 121.054 120.400 0.128 0.000 3.419 150 K HA -0.186 4.135 4.320 0.000 0.000 0.272 150 K C -0.733 175.919 176.600 0.086 0.000 0.973 150 K CA 1.250 57.587 56.287 0.082 0.000 0.749 150 K CB -2.816 29.720 32.500 0.061 0.000 1.403 150 K HN 0.517 nan 8.250 nan 0.000 0.456 151 L N -0.023 121.253 121.223 0.089 0.000 2.331 151 L HA 0.658 4.998 4.340 0.000 0.000 0.268 151 L C 0.871 177.767 176.870 0.044 0.000 1.015 151 L CA -1.333 53.548 54.840 0.068 0.000 0.807 151 L CB 2.372 44.479 42.059 0.079 0.000 1.293 151 L HN 0.344 nan 8.230 nan 0.000 0.451 152 S N -0.379 115.340 115.700 0.031 0.000 2.513 152 S HA 0.049 4.519 4.470 0.000 0.000 0.276 152 S C 0.928 175.539 174.600 0.018 0.000 1.254 152 S CA -0.379 57.834 58.200 0.021 0.000 1.053 152 S CB 1.615 64.823 63.200 0.014 0.000 0.958 152 S HN 0.743 nan 8.310 nan 0.000 0.491 153 S N 3.129 118.838 115.700 0.016 0.000 2.374 153 S HA -0.172 4.298 4.470 0.000 0.000 0.227 153 S C 1.390 175.995 174.600 0.009 0.000 1.037 153 S CA 1.704 59.911 58.200 0.013 0.000 1.024 153 S CB -0.929 62.277 63.200 0.011 0.000 0.861 153 S HN 0.961 nan 8.310 nan 0.000 0.456 154 Q N 1.384 121.188 119.800 0.007 0.000 2.841 154 Q HA 0.302 4.642 4.340 0.000 0.000 0.330 154 Q C 0.172 176.173 176.000 0.002 0.000 1.136 154 Q CA 1.140 56.944 55.803 0.003 0.000 1.129 154 Q CB -2.147 26.592 28.738 0.002 0.000 0.992 154 Q HN 1.013 nan 8.270 nan 0.000 0.411 155 E N 1.833 122.033 120.200 0.000 0.000 2.467 155 E HA 0.392 4.742 4.350 0.000 0.000 0.264 155 E C -0.071 176.525 176.600 -0.007 0.000 1.020 155 E CA 0.904 57.303 56.400 -0.002 0.000 0.945 155 E CB 0.446 30.145 29.700 -0.002 0.000 0.942 155 E HN 0.888 nan 8.360 nan 0.000 0.449 156 E N -0.594 119.600 120.200 -0.010 0.000 2.454 156 E HA 0.460 4.810 4.350 0.000 0.000 0.279 156 E C -0.567 176.019 176.600 -0.023 0.000 1.029 156 E CA -0.079 56.311 56.400 -0.017 0.000 0.831 156 E CB 1.847 31.535 29.700 -0.020 0.000 1.405 156 E HN 0.700 nan 8.360 nan 0.000 0.463 157 S N 0.237 115.919 115.700 -0.031 0.000 2.573 157 S HA 0.066 4.536 4.470 0.000 0.000 0.277 157 S C 1.409 175.980 174.600 -0.048 0.000 1.346 157 S CA -0.238 57.939 58.200 -0.039 0.000 1.034 157 S CB 0.191 63.364 63.200 -0.046 0.000 0.879 157 S HN 0.561 nan 8.310 nan 0.000 0.528 158 I N 1.897 122.436 120.570 -0.053 0.000 2.399 158 I HA -0.152 4.019 4.170 0.000 0.000 0.254 158 I C 2.580 178.639 176.117 -0.098 0.000 1.146 158 I CA 1.489 62.751 61.300 -0.063 0.000 1.412 158 I CB -1.206 36.757 38.000 -0.061 0.000 1.076 158 I HN 0.915 nan 8.210 nan 0.000 0.432 159 G N 0.496 109.228 108.800 -0.113 0.000 2.434 159 G HA2 -0.212 3.749 3.960 0.000 0.000 0.214 159 G HA3 -0.212 3.749 3.960 0.000 0.000 0.214 159 G C 1.643 176.474 174.900 -0.115 0.000 1.202 159 G CA 1.320 46.330 45.100 -0.150 0.000 0.788 159 G HN 0.287 nan 8.290 nan 0.000 0.539 160 T N 1.698 116.205 114.554 -0.079 0.000 2.684 160 T HA -0.115 4.235 4.350 0.000 0.000 0.267 160 T C 2.269 176.936 174.700 -0.055 0.000 1.036 160 T CA 0.950 63.015 62.100 -0.058 0.000 1.148 160 T CB -0.289 68.553 68.868 -0.042 0.000 0.863 160 T HN -0.002 nan 8.240 nan 0.000 0.436 161 L N 0.872 122.062 121.223 -0.055 0.000 1.997 161 L HA -0.089 4.251 4.340 0.000 0.000 0.216 161 L C 2.385 179.209 176.870 -0.076 0.000 1.074 161 L CA 1.723 56.530 54.840 -0.055 0.000 0.763 161 L CB -1.394 40.637 42.059 -0.045 0.000 0.890 161 L HN 0.235 nan 8.230 nan 0.000 0.434 162 L N -0.242 120.933 121.223 -0.080 0.000 2.079 162 L HA -0.233 4.108 4.340 0.000 0.000 0.210 162 L C 2.394 179.239 176.870 -0.042 0.000 1.081 162 L CA 1.634 56.438 54.840 -0.061 0.000 0.752 162 L CB -1.326 40.676 42.059 -0.095 0.000 0.896 162 L HN 0.317 nan 8.230 nan 0.000 0.433 163 D N -0.814 119.555 120.400 -0.051 0.000 2.144 163 D HA -0.102 4.539 4.640 0.000 0.000 0.200 163 D C 2.185 178.462 176.300 -0.039 0.000 0.978 163 D CA 1.341 55.324 54.000 -0.028 0.000 0.833 163 D CB 0.144 40.925 40.800 -0.031 0.000 0.961 163 D HN 0.312 nan 8.370 nan 0.000 0.470 164 A N 0.694 123.481 122.820 -0.054 0.000 1.877 164 A HA -0.138 4.182 4.320 0.000 0.000 0.216 164 A C 2.381 179.905 177.584 -0.099 0.000 1.186 164 A CA 0.925 52.930 52.037 -0.053 0.000 0.620 164 A CB -0.688 18.288 19.000 -0.039 0.000 0.822 164 A HN 0.180 nan 8.150 nan 0.000 0.443 165 I N -0.879 119.573 120.570 -0.197 0.000 2.142 165 I HA -0.238 3.933 4.170 0.000 0.000 0.240 165 I C 2.242 178.205 176.117 -0.258 0.000 1.078 165 I CA 1.166 62.209 61.300 -0.428 0.000 1.343 165 I CB -0.309 37.324 38.000 -0.611 0.000 1.046 165 I HN 0.226 nan 8.210 nan 0.000 0.405 166 I N 0.228 120.720 120.570 -0.130 0.000 2.194 166 I HA -0.372 3.798 4.170 0.000 0.000 0.246 166 I C 2.729 178.821 176.117 -0.041 0.000 1.093 166 I CA 1.409 62.676 61.300 -0.056 0.000 1.355 166 I CB -0.588 37.427 38.000 0.024 0.000 1.046 166 I HN 0.435 nan 8.210 nan 0.000 0.413 167 C N 0.968 120.249 119.300 -0.033 0.000 2.432 167 C HA -0.080 4.380 4.460 0.000 0.000 0.277 167 C C 2.230 177.219 174.990 -0.001 0.000 1.249 167 C CA 0.178 59.189 59.018 -0.012 0.000 1.725 167 C CB -0.931 26.806 27.740 -0.006 0.000 2.028 167 C HN 0.229 nan 8.230 nan 0.000 0.477 171 T N 0.350 114.897 114.554 -0.011 0.000 3.037 171 T HA 0.376 4.726 4.350 0.000 0.000 0.252 171 T C 0.577 175.274 174.700 -0.005 0.000 1.073 171 T CA 0.350 62.450 62.100 -0.001 0.000 1.091 171 T CB 0.072 68.945 68.868 0.009 0.000 0.935 171 T HN 0.274 nan 8.240 nan 0.000 0.488 172 K N 0.000 120.389 120.400 -0.019 0.000 2.780 172 K HA 0.000 4.320 4.320 0.000 0.000 0.191 172 K CA 0.000 56.270 56.287 -0.029 0.000 0.838 172 K CB 0.000 32.461 32.500 -0.066 0.000 1.064 172 K HN 0.000 nan 8.250 nan 0.000 0.543