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 2xzn_1_U DATA FIRST_RESID 3 DATA SEQUENCE DQNQQLNEVL AKVIKSSNCQ DAISKGLHEV LRTIEAKQAL FVCVAEDCDQ DATA SEQUENCE GNYVKLVKAL CAKNEIKYVS VPKRASLGEY LGHFTANAKG EIKKVKGCSS DATA SEQUENCE LAIRKYAPEI TEDEKKIIEG ALKA 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.310 176.300 0.017 0.000 2.045 3 D CA 0.000 54.008 54.000 0.014 0.000 0.868 3 D CB 0.000 40.807 40.800 0.012 0.000 0.688 4 Q N 0.950 120.764 119.800 0.022 0.000 3.184 4 Q HA 0.176 4.516 4.340 -0.000 0.000 0.288 4 Q C -0.565 175.451 176.000 0.027 0.000 1.412 4 Q CA -0.163 55.657 55.803 0.028 0.000 0.991 4 Q CB -1.213 27.548 28.738 0.039 0.000 1.688 4 Q HN 0.302 nan 8.270 nan 0.000 0.554 5 N N 1.775 120.486 118.700 0.019 0.000 2.844 5 N HA -0.262 4.478 4.740 -0.000 0.000 0.298 5 N C 0.721 176.240 175.510 0.014 0.000 1.063 5 N CA 0.514 53.572 53.050 0.014 0.000 0.818 5 N CB -0.260 38.235 38.487 0.012 0.000 0.971 5 N HN 0.476 nan 8.380 nan 0.000 0.596 6 Q N 0.835 120.642 119.800 0.012 0.000 2.142 6 Q HA -0.399 3.941 4.340 -0.000 0.000 0.213 6 Q C 1.978 177.976 176.000 -0.003 0.000 1.004 6 Q CA 2.287 58.095 55.803 0.009 0.000 0.883 6 Q CB -0.237 28.505 28.738 0.006 0.000 0.939 6 Q HN 0.908 nan 8.270 nan 0.000 0.413 7 Q N 0.076 119.872 119.800 -0.006 0.000 2.291 7 Q HA -0.149 4.191 4.340 -0.000 0.000 0.206 7 Q C 1.877 177.866 176.000 -0.018 0.000 0.976 7 Q CA 1.074 56.867 55.803 -0.015 0.000 0.875 7 Q CB -0.165 28.565 28.738 -0.013 0.000 0.927 7 Q HN 0.296 nan 8.270 nan 0.000 0.450 8 L N 1.230 122.450 121.223 -0.005 0.000 2.049 8 L HA -0.020 4.320 4.340 -0.000 0.000 0.203 8 L C 1.862 178.733 176.870 0.002 0.000 1.074 8 L CA 1.604 56.446 54.840 0.003 0.000 0.749 8 L CB -0.434 41.637 42.059 0.020 0.000 0.907 8 L HN 0.190 nan 8.230 nan 0.000 0.439 9 N N -0.412 118.297 118.700 0.014 0.000 2.216 9 N HA -0.207 4.533 4.740 -0.000 0.000 0.183 9 N C 1.727 177.163 175.510 -0.123 0.000 1.017 9 N CA 1.352 54.412 53.050 0.017 0.000 0.861 9 N CB -0.051 38.494 38.487 0.097 0.000 0.986 9 N HN 0.521 nan 8.380 nan 0.000 0.428 10 E N 0.985 121.134 120.200 -0.086 0.000 2.051 10 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 10 E C 1.693 178.203 176.600 -0.151 0.000 0.991 10 E CA 0.864 57.193 56.400 -0.117 0.000 0.799 10 E CB 0.194 29.859 29.700 -0.058 0.000 0.748 10 E HN -0.020 nan 8.360 nan 0.000 0.449 11 V N 1.213 121.063 119.914 -0.106 0.000 2.809 11 V HA -0.191 3.929 4.120 -0.000 0.000 0.256 11 V C 2.259 178.274 176.094 -0.131 0.000 1.080 11 V CA 0.953 63.195 62.300 -0.097 0.000 1.102 11 V CB -0.285 31.505 31.823 -0.056 0.000 0.705 11 V HN 0.303 nan 8.190 nan 0.000 0.475 12 L N 0.992 122.118 121.223 -0.161 0.000 2.005 12 L HA -0.036 4.304 4.340 -0.000 0.000 0.207 12 L C 2.490 179.160 176.870 -0.334 0.000 1.072 12 L CA 2.429 57.173 54.840 -0.160 0.000 0.744 12 L CB -0.898 41.111 42.059 -0.083 0.000 0.895 12 L HN 0.226 nan 8.230 nan 0.000 0.433 13 A N -1.065 121.322 122.820 -0.722 0.000 2.015 13 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 13 A C 2.404 179.810 177.584 -0.297 0.000 1.163 13 A CA 1.744 53.317 52.037 -0.772 0.000 0.646 13 A CB -0.594 17.785 19.000 -1.035 0.000 0.806 13 A HN 0.485 nan 8.150 nan 0.000 0.448 14 K N -0.348 119.916 120.400 -0.226 0.000 2.217 14 K HA 0.004 4.323 4.320 -0.000 0.000 0.202 14 K C 1.397 177.928 176.600 -0.114 0.000 1.051 14 K CA 1.262 57.471 56.287 -0.130 0.000 0.952 14 K CB -0.017 32.423 32.500 -0.100 0.000 0.736 14 K HN 0.284 nan 8.250 nan 0.000 0.453 15 V N 0.939 120.770 119.914 -0.138 0.000 2.685 15 V HA -0.078 4.042 4.120 -0.000 0.000 0.244 15 V C 2.069 178.089 176.094 -0.124 0.000 1.054 15 V CA 0.796 63.003 62.300 -0.155 0.000 1.076 15 V CB -0.076 31.611 31.823 -0.226 0.000 0.725 15 V HN 0.257 nan 8.190 nan 0.000 0.467 16 I N 0.540 121.063 120.570 -0.078 0.000 2.361 16 I HA -0.173 3.997 4.170 -0.000 0.000 0.251 16 I C 2.536 178.639 176.117 -0.023 0.000 1.133 16 I CA 1.367 62.660 61.300 -0.011 0.000 1.413 16 I CB -0.254 37.796 38.000 0.084 0.000 1.073 16 I HN 0.258 nan 8.210 nan 0.000 0.424 17 K N 1.012 121.384 120.400 -0.046 0.000 2.314 17 K HA -0.052 4.268 4.320 -0.000 0.000 0.198 17 K C 2.102 178.678 176.600 -0.040 0.000 1.045 17 K CA 1.403 57.665 56.287 -0.042 0.000 0.988 17 K CB 0.078 32.554 32.500 -0.039 0.000 0.783 17 K HN 0.311 nan 8.250 nan 0.000 0.484 18 S N 0.339 116.007 115.700 -0.054 0.000 2.371 18 S HA -0.106 4.364 4.470 -0.000 0.000 0.224 18 S C 2.063 176.640 174.600 -0.038 0.000 1.029 18 S CA 1.473 59.645 58.200 -0.047 0.000 0.978 18 S CB -0.403 62.759 63.200 -0.064 0.000 0.833 18 S HN 0.378 nan 8.310 nan 0.000 0.466 19 S N 0.927 116.596 115.700 -0.052 0.000 2.496 19 S HA 0.100 4.570 4.470 -0.000 0.000 0.224 19 S C 1.629 176.225 174.600 -0.006 0.000 0.996 19 S CA 0.598 58.780 58.200 -0.030 0.000 0.927 19 S CB -0.913 62.258 63.200 -0.050 0.000 0.774 19 S HN 0.735 nan 8.310 nan 0.000 0.524 20 N N -0.062 118.632 118.700 -0.010 0.000 2.376 20 N HA 0.004 4.744 4.740 -0.000 0.000 0.177 20 N C 1.070 176.582 175.510 0.004 0.000 1.024 20 N CA 0.849 53.900 53.050 0.002 0.000 0.893 20 N CB -0.082 38.398 38.487 -0.012 0.000 0.980 20 N HN 0.422 nan 8.380 nan 0.000 0.439 21 C N 1.180 120.478 119.300 -0.002 0.000 2.456 21 C HA 0.083 4.543 4.460 -0.000 0.000 0.279 21 C C 0.503 175.499 174.990 0.010 0.000 1.427 21 C CA 0.127 59.147 59.018 0.003 0.000 1.778 21 C CB -0.959 26.781 27.740 0.000 0.000 1.842 21 C HN 0.457 nan 8.230 nan 0.000 0.531 22 Q N 0.323 120.129 119.800 0.011 0.000 2.297 22 Q HA 0.194 4.534 4.340 -0.000 0.000 0.268 22 Q C 0.452 176.465 176.000 0.021 0.000 1.045 22 Q CA -0.471 55.342 55.803 0.017 0.000 0.861 22 Q CB 0.786 29.536 28.738 0.019 0.000 1.344 22 Q HN 0.146 nan 8.270 nan 0.000 0.452 23 D N 1.728 122.143 120.400 0.024 0.000 2.218 23 D HA -0.081 4.559 4.640 -0.000 0.000 0.204 23 D C 0.409 176.727 176.300 0.030 0.000 0.976 23 D CA 0.662 54.678 54.000 0.026 0.000 0.853 23 D CB 0.303 41.118 40.800 0.025 0.000 0.939 23 D HN 0.645 nan 8.370 nan 0.000 0.481 24 A N 0.932 123.772 122.820 0.033 0.000 2.849 24 A HA 0.189 4.509 4.320 -0.000 0.000 0.246 24 A C 0.638 178.247 177.584 0.042 0.000 1.820 24 A CA 0.186 52.247 52.037 0.041 0.000 1.512 24 A CB -1.018 18.012 19.000 0.050 0.000 0.884 24 A HN 0.390 nan 8.150 nan 0.000 0.626 25 I N -0.961 119.632 120.570 0.038 0.000 2.865 25 I HA 0.468 4.638 4.170 -0.000 0.000 0.302 25 I C -0.847 175.293 176.117 0.038 0.000 1.140 25 I CA -0.541 60.782 61.300 0.038 0.000 1.021 25 I CB 2.369 40.390 38.000 0.034 0.000 1.233 25 I HN 0.035 nan 8.210 nan 0.000 0.427 26 S N 5.487 121.209 115.700 0.036 0.000 2.498 26 S HA 0.512 4.982 4.470 -0.000 0.000 0.317 26 S C -1.115 173.503 174.600 0.030 0.000 1.090 26 S CA -0.755 57.463 58.200 0.030 0.000 1.089 26 S CB 1.320 64.533 63.200 0.022 0.000 0.997 26 S HN 0.396 nan 8.310 nan 0.000 0.470 27 K N 2.065 122.482 120.400 0.030 0.000 2.394 27 K HA 0.723 5.043 4.320 -0.000 0.000 0.260 27 K C 0.073 176.677 176.600 0.008 0.000 0.967 27 K CA -0.680 55.619 56.287 0.019 0.000 0.855 27 K CB 1.748 34.256 32.500 0.012 0.000 1.101 27 K HN 0.891 nan 8.250 nan 0.000 0.433 28 G N 1.164 109.972 108.800 0.014 0.000 2.406 28 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.680 28 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.680 28 G C -0.195 174.736 174.900 0.052 0.000 1.338 28 G CA -0.787 44.332 45.100 0.032 0.000 0.941 28 G HN 0.551 nan 8.290 nan 0.000 0.633 29 L N -0.411 120.855 121.223 0.071 0.000 2.044 29 L HA 0.102 4.442 4.340 -0.000 0.000 0.205 29 L C 2.425 179.294 176.870 -0.002 0.000 1.075 29 L CA 2.250 57.100 54.840 0.018 0.000 0.747 29 L CB -0.285 41.772 42.059 -0.003 0.000 0.903 29 L HN 0.877 nan 8.230 nan 0.000 0.435 30 H N -0.451 118.591 119.070 -0.048 0.000 2.357 30 H HA -0.238 4.318 4.556 -0.000 0.000 0.301 30 H C 2.122 177.428 175.328 -0.038 0.000 1.082 30 H CA 1.979 57.999 56.048 -0.047 0.000 1.342 30 H CB 0.238 29.979 29.762 -0.035 0.000 1.389 30 H HN 0.432 nan 8.280 nan 0.000 0.511 31 E N -0.050 120.217 120.200 0.112 0.000 2.038 31 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 31 E C 2.234 178.827 176.600 -0.012 0.000 1.000 31 E CA 1.867 58.300 56.400 0.054 0.000 0.803 31 E CB -0.475 29.257 29.700 0.053 0.000 0.750 31 E HN 0.338 nan 8.360 nan 0.000 0.448 32 V N 0.901 120.803 119.914 -0.020 0.000 2.270 32 V HA -0.230 3.890 4.120 -0.000 0.000 0.245 32 V C 2.565 178.614 176.094 -0.074 0.000 1.043 32 V CA 1.791 64.067 62.300 -0.040 0.000 1.014 32 V CB -0.620 31.181 31.823 -0.035 0.000 0.645 32 V HN 0.330 nan 8.190 nan 0.000 0.447 33 L N 0.045 121.203 121.223 -0.109 0.000 2.081 33 L HA -0.241 4.099 4.340 -0.000 0.000 0.212 33 L C 2.791 179.580 176.870 -0.136 0.000 1.080 33 L CA 2.022 56.781 54.840 -0.136 0.000 0.754 33 L CB -0.723 41.232 42.059 -0.173 0.000 0.893 33 L HN 0.361 nan 8.230 nan 0.000 0.433 34 R N -0.038 120.366 120.500 -0.160 0.000 2.066 34 R HA -0.138 4.202 4.340 -0.000 0.000 0.232 34 R C 2.125 178.380 176.300 -0.076 0.000 1.131 34 R CA 2.083 58.096 56.100 -0.144 0.000 0.955 34 R CB -0.452 29.747 30.300 -0.168 0.000 0.851 34 R HN 0.226 nan 8.270 nan 0.000 0.432 35 T N 1.867 116.389 114.554 -0.052 0.000 2.746 35 T HA -0.059 4.291 4.350 -0.000 0.000 0.267 35 T C 1.966 176.653 174.700 -0.022 0.000 1.039 35 T CA 1.511 63.597 62.100 -0.023 0.000 1.142 35 T CB -0.161 68.703 68.868 -0.007 0.000 0.866 35 T HN 0.210 nan 8.240 nan 0.000 0.444 36 I N 1.090 121.638 120.570 -0.036 0.000 2.151 36 I HA -0.206 3.964 4.170 -0.000 0.000 0.243 36 I C 2.754 178.853 176.117 -0.029 0.000 1.080 36 I CA 1.306 62.586 61.300 -0.032 0.000 1.339 36 I CB -0.365 37.602 38.000 -0.055 0.000 1.039 36 I HN 0.230 nan 8.210 nan 0.000 0.409 37 E N 0.924 121.098 120.200 -0.043 0.000 2.051 37 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 37 E C 2.277 178.863 176.600 -0.023 0.000 0.991 37 E CA 1.447 57.824 56.400 -0.037 0.000 0.799 37 E CB -0.327 29.343 29.700 -0.051 0.000 0.748 37 E HN 0.497 nan 8.360 nan 0.000 0.449 38 A N 0.817 123.625 122.820 -0.021 0.000 2.225 38 A HA -0.137 4.183 4.320 -0.000 0.000 0.215 38 A C 1.104 178.688 177.584 -0.000 0.000 1.164 38 A CA 1.098 53.129 52.037 -0.010 0.000 0.710 38 A CB -0.526 18.470 19.000 -0.008 0.000 0.780 38 A HN 0.306 nan 8.150 nan 0.000 0.473 39 K N -1.745 118.656 120.400 0.001 0.000 3.125 39 K HA -0.164 4.156 4.320 -0.000 0.000 0.268 39 K C 0.132 176.745 176.600 0.022 0.000 1.078 39 K CA 0.843 57.138 56.287 0.012 0.000 0.775 39 K CB -0.945 31.561 32.500 0.011 0.000 1.253 39 K HN 0.559 nan 8.250 nan 0.000 0.486 40 Q N -1.411 118.402 119.800 0.023 0.000 2.219 40 Q HA 0.213 4.553 4.340 -0.000 0.000 0.209 40 Q C -0.103 175.928 176.000 0.052 0.000 0.854 40 Q CA 0.634 56.457 55.803 0.033 0.000 0.960 40 Q CB 1.442 30.195 28.738 0.025 0.000 1.116 40 Q HN 0.431 nan 8.270 nan 0.000 0.500 41 A N 1.257 124.111 122.820 0.057 0.000 2.412 41 A HA 0.410 4.729 4.320 -0.000 0.000 0.334 41 A C 0.729 178.392 177.584 0.133 0.000 1.419 41 A CA -0.332 51.756 52.037 0.085 0.000 0.930 41 A CB -0.023 19.008 19.000 0.052 0.000 1.149 41 A HN 0.288 nan 8.150 nan 0.000 0.515 42 L N 1.563 122.893 121.223 0.178 0.000 2.633 42 L HA 0.127 4.467 4.340 -0.000 0.000 0.235 42 L C -0.150 176.945 176.870 0.374 0.000 1.163 42 L CA 0.662 55.628 54.840 0.210 0.000 0.859 42 L CB -0.609 41.563 42.059 0.187 0.000 0.973 42 L HN 0.667 nan 8.230 nan 0.000 0.451 43 F N -0.144 119.894 119.950 0.147 0.000 2.637 43 F HA 0.357 4.884 4.527 -0.000 0.000 0.316 43 F C -1.219 174.659 175.800 0.130 0.000 1.023 43 F CA -1.653 56.443 58.000 0.161 0.000 1.071 43 F CB 0.710 39.858 39.000 0.247 0.000 1.319 43 F HN -0.317 nan 8.300 nan 0.000 0.541 44 V N 2.870 122.554 119.914 -0.384 0.000 2.656 44 V HA 0.853 4.973 4.120 -0.000 0.000 0.307 44 V C -0.852 174.977 176.094 -0.442 0.000 1.051 44 V CA -0.759 61.319 62.300 -0.370 0.000 0.893 44 V CB 1.116 32.866 31.823 -0.122 0.000 0.999 44 V HN 0.962 nan 8.190 nan 0.000 0.426 45 C N 3.741 122.837 119.300 -0.340 0.000 2.470 45 C HA 0.928 5.388 4.460 -0.000 0.000 0.341 45 C C -0.037 174.949 174.990 -0.006 0.000 1.190 45 C CA -0.278 58.651 59.018 -0.148 0.000 1.904 45 C CB 1.562 29.219 27.740 -0.137 0.000 2.354 45 C HN 0.906 nan 8.230 nan 0.000 0.509 46 V N 1.972 121.936 119.914 0.082 0.000 2.686 46 V HA 0.629 4.749 4.120 -0.000 0.000 0.306 46 V C 0.068 176.196 176.094 0.058 0.000 1.065 46 V CA -0.509 61.839 62.300 0.080 0.000 0.894 46 V CB 1.593 33.478 31.823 0.104 0.000 1.004 46 V HN 1.069 nan 8.190 nan 0.000 0.424 47 A N 2.815 125.633 122.820 -0.003 0.000 2.404 47 A HA 0.506 4.826 4.320 -0.000 0.000 0.273 47 A C 1.009 178.570 177.584 -0.038 0.000 1.144 47 A CA -0.192 51.818 52.037 -0.046 0.000 0.806 47 A CB 0.293 19.226 19.000 -0.113 0.000 1.080 47 A HN 0.865 nan 8.150 nan 0.000 0.509 48 E N 1.730 121.924 120.200 -0.010 0.000 2.028 48 E HA -0.136 4.214 4.350 -0.000 0.000 0.190 48 E C 0.693 177.275 176.600 -0.029 0.000 0.984 48 E CA 1.332 57.733 56.400 0.002 0.000 0.800 48 E CB -0.269 29.444 29.700 0.022 0.000 0.758 48 E HN 0.914 nan 8.360 nan 0.000 0.448 49 D N 0.929 121.304 120.400 -0.042 0.000 2.813 49 D HA -0.094 4.546 4.640 -0.000 0.000 0.248 49 D C 0.017 176.265 176.300 -0.086 0.000 1.254 49 D CA -0.037 53.933 54.000 -0.051 0.000 0.921 49 D CB -1.326 39.447 40.800 -0.045 0.000 1.118 49 D HN -0.087 nan 8.370 nan 0.000 0.450 50 C N 2.716 121.947 119.300 -0.115 0.000 2.322 50 C HA 0.121 4.581 4.460 -0.000 0.000 0.343 50 C C 1.266 176.184 174.990 -0.120 0.000 1.190 50 C CA -0.862 58.038 59.018 -0.197 0.000 1.704 50 C CB -0.359 27.167 27.740 -0.357 0.000 2.293 50 C HN 0.385 nan 8.230 nan 0.000 0.523 51 D N 4.319 124.660 120.400 -0.099 0.000 2.346 51 D HA -0.006 4.634 4.640 -0.000 0.000 0.248 51 D C 0.031 176.320 176.300 -0.018 0.000 1.173 51 D CA 0.228 54.200 54.000 -0.046 0.000 0.878 51 D CB 0.104 40.881 40.800 -0.038 0.000 0.919 51 D HN 0.595 nan 8.370 nan 0.000 0.513 52 Q N 0.781 120.577 119.800 -0.006 0.000 2.282 52 Q HA 0.440 4.779 4.340 -0.000 0.000 0.260 52 Q C 0.452 176.527 176.000 0.125 0.000 0.964 52 Q CA -0.702 55.152 55.803 0.085 0.000 0.880 52 Q CB 1.941 30.799 28.738 0.200 0.000 1.286 52 Q HN 0.227 nan 8.270 nan 0.000 0.445 53 G N 2.831 111.682 108.800 0.086 0.000 2.225 53 G HA2 -0.050 3.909 3.960 -0.000 0.000 0.245 53 G HA3 -0.050 3.909 3.960 -0.000 0.000 0.245 53 G C 0.675 175.614 174.900 0.065 0.000 1.249 53 G CA -0.044 45.094 45.100 0.062 0.000 0.919 53 G HN 0.840 nan 8.290 nan 0.000 0.486 54 N N 0.698 119.429 118.700 0.052 0.000 2.857 54 N HA -0.271 4.469 4.740 -0.000 0.000 0.242 54 N C 0.901 176.430 175.510 0.032 0.000 0.983 54 N CA 1.488 54.553 53.050 0.025 0.000 0.934 54 N CB -1.048 37.434 38.487 -0.009 0.000 1.115 54 N HN 0.674 nan 8.380 nan 0.000 0.593 55 Y N 1.898 122.183 120.300 -0.026 0.000 2.016 55 Y HA -0.285 4.265 4.550 -0.000 0.000 0.224 55 Y C 2.590 178.462 175.900 -0.046 0.000 1.030 55 Y CA 2.642 60.722 58.100 -0.033 0.000 1.010 55 Y CB -0.803 37.640 38.460 -0.027 0.000 0.939 55 Y HN -0.059 nan 8.280 nan 0.000 0.514 56 V N 0.790 120.909 119.914 0.341 0.000 2.357 56 V HA -0.439 3.681 4.120 -0.000 0.000 0.257 56 V C 2.224 178.335 176.094 0.029 0.000 1.082 56 V CA 2.360 64.758 62.300 0.164 0.000 1.078 56 V CB -0.905 30.982 31.823 0.107 0.000 0.663 56 V HN 0.432 nan 8.190 nan 0.000 0.455 57 K N -0.014 120.400 120.400 0.023 0.000 1.969 57 K HA -0.118 4.201 4.320 -0.000 0.000 0.216 57 K C 2.092 178.655 176.600 -0.063 0.000 1.048 57 K CA 1.798 58.074 56.287 -0.018 0.000 0.948 57 K CB -0.497 31.999 32.500 -0.006 0.000 0.726 57 K HN 0.380 nan 8.250 nan 0.000 0.442 58 L N 1.420 122.597 121.223 -0.078 0.000 2.189 58 L HA -0.212 4.128 4.340 -0.000 0.000 0.214 58 L C 2.357 179.147 176.870 -0.133 0.000 1.097 58 L CA 0.763 55.540 54.840 -0.106 0.000 0.764 58 L CB -0.910 41.072 42.059 -0.130 0.000 0.900 58 L HN 0.052 nan 8.230 nan 0.000 0.436 59 V N 0.217 120.041 119.914 -0.149 0.000 2.221 59 V HA -0.258 3.862 4.120 -0.000 0.000 0.240 59 V C 2.392 178.343 176.094 -0.238 0.000 1.041 59 V CA 1.815 64.007 62.300 -0.181 0.000 0.991 59 V CB -0.674 31.057 31.823 -0.154 0.000 0.634 59 V HN 0.389 nan 8.190 nan 0.000 0.450 60 K N 0.825 121.035 120.400 -0.316 0.000 2.218 60 K HA -0.199 4.121 4.320 -0.000 0.000 0.205 60 K C 2.237 178.715 176.600 -0.204 0.000 1.046 60 K CA 1.487 57.515 56.287 -0.432 0.000 0.933 60 K CB -0.552 31.744 32.500 -0.341 0.000 0.728 60 K HN 0.499 nan 8.250 nan 0.000 0.454 61 A N 1.755 124.493 122.820 -0.136 0.000 1.865 61 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 61 A C 2.162 179.700 177.584 -0.076 0.000 1.191 61 A CA 1.428 53.416 52.037 -0.082 0.000 0.623 61 A CB -0.689 18.268 19.000 -0.072 0.000 0.826 61 A HN 0.179 nan 8.150 nan 0.000 0.444 62 L N -0.810 120.356 121.223 -0.094 0.000 2.056 62 L HA -0.204 4.136 4.340 -0.000 0.000 0.207 62 L C 2.757 179.590 176.870 -0.062 0.000 1.078 62 L CA 1.086 55.881 54.840 -0.075 0.000 0.749 62 L CB -1.188 40.819 42.059 -0.087 0.000 0.901 62 L HN 0.479 nan 8.230 nan 0.000 0.433 63 C N 0.673 119.919 119.300 -0.090 0.000 2.363 63 C HA -0.300 4.159 4.460 -0.000 0.000 0.274 63 C C 3.208 178.201 174.990 0.006 0.000 1.183 63 C CA 1.247 60.234 59.018 -0.051 0.000 1.771 63 C CB -1.199 26.474 27.740 -0.112 0.000 2.059 63 C HN 0.661 nan 8.230 nan 0.000 0.455 64 A N -0.075 122.750 122.820 0.007 0.000 1.872 64 A HA -0.103 4.217 4.320 -0.000 0.000 0.214 64 A C 2.017 179.609 177.584 0.014 0.000 1.187 64 A CA 1.333 53.388 52.037 0.031 0.000 0.614 64 A CB -0.397 18.625 19.000 0.036 0.000 0.826 64 A HN 0.518 nan 8.150 nan 0.000 0.442 65 K N 0.585 120.983 120.400 -0.004 0.000 2.520 65 K HA -0.054 4.266 4.320 -0.000 0.000 0.197 65 K C 0.254 176.850 176.600 -0.006 0.000 1.043 65 K CA 0.746 57.029 56.287 -0.008 0.000 0.944 65 K CB -0.319 32.170 32.500 -0.020 0.000 0.770 65 K HN 0.540 nan 8.250 nan 0.000 0.480 66 N N 0.513 119.212 118.700 -0.001 0.000 2.143 66 N HA -0.030 4.710 4.740 -0.000 0.000 0.229 66 N C -1.079 174.441 175.510 0.016 0.000 1.294 66 N CA 0.060 53.111 53.050 0.002 0.000 0.883 66 N CB 1.109 39.593 38.487 -0.006 0.000 1.148 66 N HN -0.039 nan 8.380 nan 0.000 0.511 67 E N 0.657 120.872 120.200 0.025 0.000 2.271 67 E HA -0.146 4.204 4.350 -0.000 0.000 0.215 67 E C -0.511 176.122 176.600 0.054 0.000 1.256 67 E CA 0.624 57.046 56.400 0.037 0.000 0.678 67 E CB -2.014 27.702 29.700 0.028 0.000 1.187 67 E HN 0.479 nan 8.360 nan 0.000 0.392 68 I N 0.602 121.215 120.570 0.073 0.000 2.509 68 I HA 0.276 4.446 4.170 -0.000 0.000 0.293 68 I C 0.705 176.922 176.117 0.167 0.000 1.020 68 I CA -1.099 60.265 61.300 0.108 0.000 1.088 68 I CB 1.616 39.668 38.000 0.086 0.000 1.267 68 I HN -0.102 nan 8.210 nan 0.000 0.430 69 K N 5.125 125.652 120.400 0.212 0.000 2.270 69 K HA 0.405 4.725 4.320 -0.000 0.000 0.276 69 K C -1.136 175.701 176.600 0.395 0.000 1.023 69 K CA -0.366 56.080 56.287 0.265 0.000 0.955 69 K CB 0.793 33.445 32.500 0.253 0.000 0.975 69 K HN 0.513 nan 8.250 nan 0.000 0.471 70 Y N -0.219 120.205 120.300 0.207 0.000 2.482 70 Y HA 0.531 5.081 4.550 -0.000 0.000 0.334 70 Y C -1.958 174.045 175.900 0.172 0.000 1.091 70 Y CA -1.158 57.031 58.100 0.147 0.000 1.027 70 Y CB 1.284 39.772 38.460 0.047 0.000 1.306 70 Y HN 0.386 nan 8.280 nan 0.000 0.446 71 V N 4.706 124.643 119.914 0.039 0.000 2.914 71 V HA 0.843 4.963 4.120 -0.000 0.000 0.314 71 V C -1.113 175.004 176.094 0.038 0.000 1.084 71 V CA -0.035 62.213 62.300 -0.087 0.000 0.963 71 V CB 2.319 34.251 31.823 0.183 0.000 1.025 71 V HN 1.173 nan 8.190 nan 0.000 0.432 72 S N 4.634 120.336 115.700 0.004 0.000 2.503 72 S HA 0.863 5.333 4.470 -0.000 0.000 0.301 72 S C -0.946 173.699 174.600 0.075 0.000 1.087 72 S CA -0.669 57.598 58.200 0.112 0.000 1.042 72 S CB 1.670 64.959 63.200 0.148 0.000 1.043 72 S HN 0.774 nan 8.310 nan 0.000 0.489 73 V N 3.899 123.856 119.914 0.072 0.000 2.581 73 V HA 0.452 4.572 4.120 -0.000 0.000 0.303 73 V C -1.300 174.808 176.094 0.024 0.000 1.041 73 V CA -2.011 60.324 62.300 0.058 0.000 0.907 73 V CB 1.294 33.156 31.823 0.064 0.000 0.994 73 V HN 0.793 nan 8.190 nan 0.000 0.442 74 P HA -0.164 nan 4.420 nan 0.000 0.212 74 P C 0.130 177.418 177.300 -0.021 0.000 0.907 74 P CA 1.123 64.225 63.100 0.003 0.000 0.993 74 P CB 0.255 31.960 31.700 0.007 0.000 0.646 75 K N -0.056 120.321 120.400 -0.038 0.000 2.202 75 K HA 0.086 4.406 4.320 -0.000 0.000 0.264 75 K C 1.987 178.531 176.600 -0.093 0.000 1.010 75 K CA -0.189 56.062 56.287 -0.059 0.000 0.940 75 K CB 0.640 33.107 32.500 -0.055 0.000 0.983 75 K HN 0.207 nan 8.250 nan 0.000 0.475 76 R N 1.319 121.759 120.500 -0.100 0.000 2.119 76 R HA -0.054 4.286 4.340 -0.000 0.000 0.222 76 R C 1.758 177.977 176.300 -0.135 0.000 1.088 76 R CA 1.229 57.257 56.100 -0.121 0.000 0.984 76 R CB -0.433 29.791 30.300 -0.126 0.000 0.884 76 R HN 0.606 nan 8.270 nan 0.000 0.447 77 A N 2.436 125.189 122.820 -0.112 0.000 1.873 77 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 77 A C 2.399 179.883 177.584 -0.167 0.000 1.193 77 A CA 2.339 54.314 52.037 -0.102 0.000 0.629 77 A CB -0.956 18.007 19.000 -0.062 0.000 0.826 77 A HN 0.643 nan 8.150 nan 0.000 0.447 78 S N -0.124 115.446 115.700 -0.217 0.000 2.462 78 S HA -0.111 4.359 4.470 -0.000 0.000 0.243 78 S C 1.726 175.837 174.600 -0.815 0.000 1.003 78 S CA 1.513 59.479 58.200 -0.389 0.000 0.970 78 S CB -0.708 62.302 63.200 -0.317 0.000 0.762 78 S HN 0.476 nan 8.310 nan 0.000 0.510 79 L N 1.106 122.004 121.223 -0.541 0.000 2.068 79 L HA 0.119 4.459 4.340 -0.000 0.000 0.204 79 L C 3.078 179.781 176.870 -0.279 0.000 1.076 79 L CA 0.971 55.529 54.840 -0.471 0.000 0.753 79 L CB -1.500 40.431 42.059 -0.213 0.000 0.910 79 L HN 0.493 nan 8.230 nan 0.000 0.439 80 G N 0.251 108.939 108.800 -0.188 0.000 2.547 80 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.221 80 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.221 80 G C 1.381 176.092 174.900 -0.314 0.000 1.140 80 G CA 1.148 46.163 45.100 -0.141 0.000 0.760 80 G HN 0.454 nan 8.290 nan 0.000 0.583 81 E N -0.475 119.577 120.200 -0.247 0.000 2.047 81 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 81 E C 2.321 178.905 176.600 -0.027 0.000 0.987 81 E CA 0.976 57.281 56.400 -0.159 0.000 0.799 81 E CB -0.284 29.464 29.700 0.080 0.000 0.752 81 E HN 0.473 nan 8.360 nan 0.000 0.449 82 Y N 0.739 120.966 120.300 -0.122 0.000 2.228 82 Y HA -0.214 4.336 4.550 -0.000 0.000 0.285 82 Y C 2.048 177.854 175.900 -0.158 0.000 1.178 82 Y CA 0.834 58.876 58.100 -0.096 0.000 1.202 82 Y CB -0.717 37.712 38.460 -0.052 0.000 0.974 82 Y HN 0.067 nan 8.280 nan 0.000 0.527 83 L N -2.106 119.051 121.223 -0.112 0.000 2.115 83 L HA 0.228 4.568 4.340 -0.000 0.000 0.200 83 L C 1.826 178.394 176.870 -0.504 0.000 1.094 83 L CA 1.233 55.887 54.840 -0.309 0.000 0.769 83 L CB -0.417 41.378 42.059 -0.439 0.000 0.931 83 L HN 0.238 nan 8.230 nan 0.000 0.455 84 G N -2.002 106.281 108.800 -0.861 0.000 3.136 84 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.221 84 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.221 84 G C -0.335 173.909 174.900 -1.094 0.000 0.961 84 G CA -0.726 43.844 45.100 -0.883 0.000 0.983 84 G HN 0.276 nan 8.290 nan 0.000 0.648 85 H N 1.016 119.660 119.070 -0.709 0.000 2.726 85 H HA 0.517 5.073 4.556 -0.000 0.000 0.244 85 H C 0.050 175.168 175.328 -0.349 0.000 1.669 85 H CA -0.371 55.430 56.048 -0.412 0.000 1.293 85 H CB -0.688 28.946 29.762 -0.213 0.000 1.640 85 H HN 0.372 nan 8.280 nan 0.000 0.553 86 F N -1.403 118.592 119.950 0.074 0.000 2.740 86 F HA 0.414 4.941 4.527 -0.000 0.000 0.357 86 F C 0.892 176.715 175.800 0.038 0.000 1.141 86 F CA -2.130 55.896 58.000 0.043 0.000 1.044 86 F CB 0.031 39.043 39.000 0.019 0.000 1.430 86 F HN -0.205 nan 8.300 nan 0.000 0.518 87 T N 1.400 116.117 114.554 0.272 0.000 3.389 87 T HA 0.578 4.928 4.350 -0.000 0.000 0.238 87 T C 0.705 175.449 174.700 0.074 0.000 1.178 87 T CA -0.205 61.980 62.100 0.141 0.000 1.117 87 T CB -0.812 68.106 68.868 0.083 0.000 1.177 87 T HN 0.842 nan 8.240 nan 0.000 0.653 88 A N 2.137 125.001 122.820 0.073 0.000 2.301 88 A HA 0.157 4.477 4.320 -0.000 0.000 0.610 88 A C 0.620 178.183 177.584 -0.034 0.000 1.355 88 A CA 0.188 52.191 52.037 -0.057 0.000 1.765 88 A CB -0.057 18.921 19.000 -0.036 0.000 1.251 88 A HN 0.729 nan 8.150 nan 0.000 0.659 89 N N -3.674 114.997 118.700 -0.048 0.000 2.647 89 N HA 0.405 5.145 4.740 -0.000 0.000 0.259 89 N C -0.752 174.741 175.510 -0.028 0.000 1.098 89 N CA -0.146 52.886 53.050 -0.030 0.000 0.984 89 N CB 1.073 39.537 38.487 -0.038 0.000 1.683 89 N HN 0.971 nan 8.380 nan 0.000 0.501 90 A N 2.791 125.603 122.820 -0.013 0.000 3.152 90 A HA 0.095 4.415 4.320 -0.000 0.000 0.280 90 A C 0.774 178.348 177.584 -0.017 0.000 2.009 90 A CA 0.902 52.933 52.037 -0.010 0.000 1.494 90 A CB -0.722 18.276 19.000 -0.004 0.000 0.941 90 A HN 0.843 nan 8.150 nan 0.000 0.601 91 K N -1.408 118.977 120.400 -0.026 0.000 1.796 91 K HA 0.130 4.450 4.320 -0.000 0.000 0.105 91 K C 0.990 177.565 176.600 -0.042 0.000 2.302 91 K CA 0.589 56.859 56.287 -0.029 0.000 1.130 91 K CB -0.237 32.246 32.500 -0.028 0.000 2.552 91 K HN 1.183 nan 8.250 nan 0.000 0.410 92 G N 2.017 110.780 108.800 -0.061 0.000 2.480 92 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.193 92 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.193 92 G C -0.580 174.241 174.900 -0.132 0.000 1.004 92 G CA 0.071 45.114 45.100 -0.095 0.000 0.696 92 G HN 0.292 nan 8.290 nan 0.000 0.478 93 E N 2.107 122.249 120.200 -0.096 0.000 2.161 93 E HA 0.460 4.810 4.350 -0.000 0.000 0.263 93 E C 0.592 177.123 176.600 -0.115 0.000 1.185 93 E CA -0.212 56.131 56.400 -0.095 0.000 0.938 93 E CB 0.612 30.276 29.700 -0.059 0.000 1.023 93 E HN 0.521 nan 8.360 nan 0.000 0.433 94 I N 2.850 123.321 120.570 -0.165 0.000 3.276 94 I HA 0.245 4.415 4.170 -0.000 0.000 0.306 94 I C 0.161 176.230 176.117 -0.080 0.000 1.060 94 I CA -0.744 60.450 61.300 -0.177 0.000 1.133 94 I CB 0.669 38.465 38.000 -0.339 0.000 1.473 94 I HN 0.566 nan 8.210 nan 0.000 0.649 95 K N 1.694 122.072 120.400 -0.036 0.000 2.560 95 K HA 0.406 4.726 4.320 -0.000 0.000 0.276 95 K C -1.580 175.039 176.600 0.031 0.000 1.025 95 K CA -1.117 55.168 56.287 -0.003 0.000 0.974 95 K CB 0.973 33.469 32.500 -0.006 0.000 1.347 95 K HN 0.538 nan 8.250 nan 0.000 0.447 96 K N 0.232 120.657 120.400 0.041 0.000 5.248 96 K HA -0.123 4.197 4.320 -0.000 0.000 0.573 96 K C -0.939 175.726 176.600 0.108 0.000 2.577 96 K CA 0.596 56.917 56.287 0.056 0.000 2.028 96 K CB -0.525 32.000 32.500 0.041 0.000 2.551 96 K HN 0.377 nan 8.250 nan 0.000 0.155 97 V N 1.068 121.042 119.914 0.100 0.000 3.147 97 V HA 0.360 4.480 4.120 -0.000 0.000 0.306 97 V C -0.889 175.238 176.094 0.055 0.000 1.209 97 V CA -1.175 61.203 62.300 0.130 0.000 1.023 97 V CB 2.195 34.108 31.823 0.151 0.000 1.059 97 V HN 0.523 nan 8.190 nan 0.000 0.435 98 K N 2.106 122.529 120.400 0.039 0.000 2.276 98 K HA 0.451 4.771 4.320 -0.000 0.000 0.285 98 K C 0.343 176.927 176.600 -0.027 0.000 1.062 98 K CA -0.110 56.179 56.287 0.004 0.000 0.918 98 K CB 1.246 33.749 32.500 0.004 0.000 1.055 98 K HN 0.944 nan 8.250 nan 0.000 0.477 99 G N 2.842 111.615 108.800 -0.044 0.000 2.448 99 G HA2 0.226 4.186 3.960 -0.000 0.000 0.309 99 G HA3 0.226 4.186 3.960 -0.000 0.000 0.309 99 G C 0.692 175.541 174.900 -0.085 0.000 1.027 99 G CA -0.583 44.475 45.100 -0.071 0.000 1.104 99 G HN 0.645 nan 8.290 nan 0.000 0.428 100 C N 1.392 120.645 119.300 -0.078 0.000 2.611 100 C HA 0.626 5.086 4.460 -0.000 0.000 0.248 100 C C 1.717 176.641 174.990 -0.111 0.000 2.483 100 C CA 0.162 59.138 59.018 -0.070 0.000 1.770 100 C CB 0.274 27.994 27.740 -0.034 0.000 1.900 100 C HN 0.668 nan 8.230 nan 0.000 0.545 101 S N -1.981 113.673 115.700 -0.077 0.000 2.574 101 S HA 0.041 4.511 4.470 -0.000 0.000 0.158 101 S C -0.439 174.201 174.600 0.066 0.000 0.771 101 S CA -0.035 58.092 58.200 -0.122 0.000 1.715 101 S CB -0.210 62.703 63.200 -0.479 0.000 1.155 101 S HN 0.738 nan 8.310 nan 0.000 0.565 102 S N 2.284 118.033 115.700 0.082 0.000 2.775 102 S HA 0.647 5.116 4.470 -0.000 0.000 0.277 102 S C -0.833 173.784 174.600 0.028 0.000 1.156 102 S CA -0.654 57.598 58.200 0.085 0.000 1.081 102 S CB 1.158 64.436 63.200 0.129 0.000 1.054 102 S HN 0.335 nan 8.310 nan 0.000 0.482 103 L N 1.598 122.818 121.223 -0.005 0.000 2.362 103 L HA 1.022 5.362 4.340 -0.000 0.000 0.271 103 L C -0.362 176.471 176.870 -0.061 0.000 1.002 103 L CA -1.134 53.696 54.840 -0.016 0.000 0.818 103 L CB 1.884 43.938 42.059 -0.009 0.000 1.298 103 L HN 0.669 nan 8.230 nan 0.000 0.420 104 A N 3.342 126.141 122.820 -0.035 0.000 2.456 104 A HA 0.683 5.003 4.320 -0.000 0.000 0.288 104 A C -0.957 176.639 177.584 0.020 0.000 1.042 104 A CA -0.335 51.679 52.037 -0.038 0.000 0.738 104 A CB 1.089 20.076 19.000 -0.022 0.000 1.266 104 A HN 0.675 nan 8.150 nan 0.000 0.407 105 I N 3.244 123.854 120.570 0.066 0.000 2.325 105 I HA 0.219 4.388 4.170 -0.000 0.000 0.291 105 I C 1.385 177.592 176.117 0.150 0.000 1.019 105 I CA -0.387 60.983 61.300 0.116 0.000 1.302 105 I CB 1.452 39.548 38.000 0.161 0.000 1.401 105 I HN 0.857 nan 8.210 nan 0.000 0.485 106 R N 4.358 124.923 120.500 0.109 0.000 2.093 106 R HA 0.060 4.400 4.340 -0.000 0.000 0.224 106 R C -0.104 176.280 176.300 0.141 0.000 1.101 106 R CA 0.962 57.125 56.100 0.106 0.000 0.979 106 R CB 0.055 30.397 30.300 0.071 0.000 0.877 106 R HN 0.525 nan 8.270 nan 0.000 0.441 107 K N -0.847 119.649 120.400 0.159 0.000 2.551 107 K HA 0.275 4.595 4.320 -0.000 0.000 0.269 107 K C -1.707 175.048 176.600 0.258 0.000 0.949 107 K CA -0.754 55.656 56.287 0.204 0.000 0.849 107 K CB 1.674 34.248 32.500 0.123 0.000 1.411 107 K HN -0.207 nan 8.250 nan 0.000 0.432 108 Y N 1.413 121.735 120.300 0.036 0.000 2.336 108 Y HA 0.388 4.938 4.550 -0.000 0.000 0.335 108 Y C 0.582 176.492 175.900 0.017 0.000 1.046 108 Y CA -0.860 57.255 58.100 0.025 0.000 1.198 108 Y CB 1.065 39.529 38.460 0.006 0.000 1.182 108 Y HN 0.718 nan 8.280 nan 0.000 0.502 109 A N 7.020 129.892 122.820 0.087 0.000 2.561 109 A HA 0.116 4.436 4.320 -0.000 0.000 0.234 109 A C -1.377 176.253 177.584 0.078 0.000 1.055 109 A CA -0.931 51.141 52.037 0.059 0.000 0.756 109 A CB -0.197 18.814 19.000 0.017 0.000 0.986 109 A HN 0.658 nan 8.150 nan 0.000 0.505 110 P HA -0.028 nan 4.420 nan 0.000 0.244 110 P C -0.036 177.286 177.300 0.036 0.000 1.211 110 P CA 0.905 64.034 63.100 0.048 0.000 0.760 110 P CB 0.134 31.855 31.700 0.035 0.000 0.961 111 E N -0.290 119.929 120.200 0.032 0.000 2.496 111 E HA 0.264 4.614 4.350 -0.000 0.000 0.202 111 E C 0.292 176.905 176.600 0.022 0.000 1.021 111 E CA -0.110 56.303 56.400 0.021 0.000 1.015 111 E CB 0.006 29.713 29.700 0.012 0.000 1.102 111 E HN 0.329 nan 8.360 nan 0.000 0.452 112 I N 1.111 121.705 120.570 0.040 0.000 2.412 112 I HA 0.198 4.368 4.170 -0.000 0.000 0.296 112 I C 0.283 176.424 176.117 0.040 0.000 0.987 112 I CA -0.739 60.588 61.300 0.045 0.000 1.180 112 I CB 1.801 39.855 38.000 0.090 0.000 1.340 112 I HN -0.040 nan 8.210 nan 0.000 0.455 113 T N 4.833 119.402 114.554 0.024 0.000 2.898 113 T HA 0.036 4.386 4.350 -0.000 0.000 0.301 113 T C 1.176 175.883 174.700 0.010 0.000 1.049 113 T CA -0.555 61.553 62.100 0.013 0.000 1.095 113 T CB 0.914 69.784 68.868 0.003 0.000 0.976 113 T HN 0.487 nan 8.240 nan 0.000 0.539 114 E N 1.621 121.821 120.200 -0.001 0.000 2.153 114 E HA -0.127 4.223 4.350 -0.000 0.000 0.194 114 E C 1.470 178.061 176.600 -0.015 0.000 0.988 114 E CA 1.115 57.508 56.400 -0.012 0.000 0.811 114 E CB -0.100 29.591 29.700 -0.015 0.000 0.746 114 E HN 0.604 nan 8.360 nan 0.000 0.466 115 D N 0.589 120.982 120.400 -0.010 0.000 2.277 115 D HA -0.057 4.583 4.640 -0.000 0.000 0.208 115 D C 1.478 177.771 176.300 -0.012 0.000 0.962 115 D CA 0.464 54.456 54.000 -0.013 0.000 0.865 115 D CB 0.157 40.951 40.800 -0.011 0.000 0.939 115 D HN 0.377 nan 8.370 nan 0.000 0.510 116 E N 0.683 120.880 120.200 -0.005 0.000 2.190 116 E HA -0.007 4.342 4.350 -0.000 0.000 0.191 116 E C 1.845 178.450 176.600 0.009 0.000 0.978 116 E CA 0.277 56.676 56.400 -0.002 0.000 0.839 116 E CB 0.274 29.975 29.700 0.002 0.000 0.787 116 E HN 0.140 nan 8.360 nan 0.000 0.473 117 K N 1.151 121.560 120.400 0.015 0.000 2.097 117 K HA -0.104 4.216 4.320 -0.000 0.000 0.205 117 K C 1.934 178.507 176.600 -0.044 0.000 1.050 117 K CA 0.997 57.290 56.287 0.009 0.000 0.938 117 K CB 0.060 32.539 32.500 -0.036 0.000 0.718 117 K HN -0.039 nan 8.250 nan 0.000 0.442 118 K N 0.607 120.982 120.400 -0.042 0.000 2.155 118 K HA -0.023 4.297 4.320 -0.000 0.000 0.203 118 K C 1.973 178.546 176.600 -0.046 0.000 1.052 118 K CA 0.883 57.141 56.287 -0.049 0.000 0.948 118 K CB -0.015 32.462 32.500 -0.037 0.000 0.728 118 K HN 0.107 nan 8.250 nan 0.000 0.448 119 I N 1.071 121.620 120.570 -0.036 0.000 2.226 119 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 119 I C 2.119 178.208 176.117 -0.047 0.000 1.100 119 I CA 1.285 62.565 61.300 -0.033 0.000 1.374 119 I CB -0.378 37.607 38.000 -0.025 0.000 1.057 119 I HN 0.092 nan 8.210 nan 0.000 0.413 120 I N 0.696 121.226 120.570 -0.067 0.000 2.142 120 I HA -0.265 3.905 4.170 -0.000 0.000 0.240 120 I C 2.022 178.042 176.117 -0.162 0.000 1.078 120 I CA 1.560 62.779 61.300 -0.135 0.000 1.343 120 I CB -0.508 37.392 38.000 -0.166 0.000 1.046 120 I HN 0.174 nan 8.210 nan 0.000 0.405 121 E N 0.867 120.984 120.200 -0.138 0.000 2.526 121 E HA -0.057 4.293 4.350 -0.000 0.000 0.198 121 E C 1.710 178.272 176.600 -0.063 0.000 1.091 121 E CA 0.369 56.703 56.400 -0.110 0.000 0.880 121 E CB -0.115 29.524 29.700 -0.101 0.000 0.873 121 E HN 0.576 nan 8.360 nan 0.000 0.527 122 G N 0.093 108.859 108.800 -0.056 0.000 3.233 122 G HA2 0.242 4.202 3.960 -0.000 0.000 0.227 122 G HA3 0.242 4.202 3.960 -0.000 0.000 0.227 122 G C 0.702 175.588 174.900 -0.023 0.000 1.175 122 G CA 0.332 45.412 45.100 -0.034 0.000 0.781 122 G HN 0.198 nan 8.290 nan 0.000 0.542 123 A N 0.004 122.812 122.820 -0.021 0.000 2.474 123 A HA 0.473 4.793 4.320 -0.000 0.000 0.249 123 A C 0.245 177.826 177.584 -0.006 0.000 0.891 123 A CA -0.431 51.601 52.037 -0.008 0.000 1.135 123 A CB -0.157 18.853 19.000 0.016 0.000 1.191 123 A HN 0.169 nan 8.150 nan 0.000 0.471 124 L N 0.302 121.523 121.223 -0.003 0.000 2.436 124 L HA 0.504 4.844 4.340 -0.000 0.000 0.265 124 L C 0.568 177.399 176.870 -0.064 0.000 1.168 124 L CA -0.051 54.799 54.840 0.017 0.000 0.815 124 L CB 0.969 43.060 42.059 0.054 0.000 1.109 124 L HN 0.313 nan 8.230 nan 0.000 0.462 125 K N 0.569 120.884 120.400 -0.143 0.000 1.829 125 K HA 0.651 4.971 4.320 -0.000 0.000 0.259 125 K C -0.479 176.149 176.600 0.047 0.000 0.791 125 K CA -0.528 55.660 56.287 -0.164 0.000 0.608 125 K CB 0.156 32.421 32.500 -0.391 0.000 2.080 125 K HN 0.578 nan 8.250 nan 0.000 0.695 126 A N 0.000 122.924 122.820 0.174 0.000 2.254 126 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 126 A CA 0.000 52.260 52.037 0.372 0.000 0.836 126 A CB 0.000 19.272 19.000 0.453 0.000 0.831 126 A HN 0.000 nan 8.150 nan 0.000 0.486