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 2flh_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVKEFNTQTE LSVRLEALWA VLSKDFITVV PKVLPHIVKD VQLIEGDGGV DATA SEQUENCE GTILIFNFLP EVSPSYQREE ITEFDESSHE IGLQVIEGGY LSQGLSYYKT DATA SEQUENCE TFKLSEIEED KTLVNVKISY DHDSDIEEKV TPTKTSQSTL MYLRRLERYL DATA SEQUENCE SNG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.193 176.300 -0.178 0.000 1.140 1 M CA 0.000 55.230 55.300 -0.116 0.000 0.988 1 M CB 0.000 32.544 32.600 -0.093 0.000 1.302 2 V N 4.490 124.267 119.914 -0.229 0.000 2.555 2 V HA 0.387 4.506 4.120 -0.001 0.000 0.286 2 V C 0.166 176.088 176.094 -0.286 0.000 1.044 2 V CA -0.083 62.038 62.300 -0.298 0.000 1.026 2 V CB 0.864 32.464 31.823 -0.372 0.000 0.981 2 V HN 0.752 nan 8.190 nan 0.000 0.480 3 K N 3.581 123.706 120.400 -0.457 0.000 2.258 3 K HA 0.701 5.020 4.320 -0.001 0.000 0.236 3 K C -0.678 175.727 176.600 -0.325 0.000 1.008 3 K CA -0.798 55.220 56.287 -0.448 0.000 0.869 3 K CB 1.925 34.034 32.500 -0.651 0.000 1.171 3 K HN 0.671 nan 8.250 nan 0.000 0.447 4 E N 0.628 120.800 120.200 -0.047 0.000 2.312 4 E HA 0.376 4.725 4.350 -0.001 0.000 0.267 4 E C -1.656 175.136 176.600 0.319 0.000 0.894 4 E CA -0.798 55.683 56.400 0.134 0.000 0.773 4 E CB 1.934 31.663 29.700 0.047 0.000 1.241 4 E HN 0.270 nan 8.360 nan 0.000 0.432 5 F N 2.422 122.470 119.950 0.164 0.000 2.539 5 F HA 0.399 4.925 4.527 -0.002 0.000 0.328 5 F C -1.057 174.750 175.800 0.012 0.000 1.148 5 F CA -0.558 57.490 58.000 0.081 0.000 0.940 5 F CB 1.012 40.027 39.000 0.024 0.000 1.194 5 F HN 0.272 nan 8.300 nan 0.000 0.438 6 N N 3.814 122.415 118.700 -0.166 0.000 2.314 6 N HA 0.478 5.217 4.740 -0.001 0.000 0.304 6 N C -0.998 174.432 175.510 -0.133 0.000 1.073 6 N CA -0.290 52.719 53.050 -0.070 0.000 0.822 6 N CB 2.367 40.807 38.487 -0.078 0.000 1.280 6 N HN 0.651 nan 8.380 nan 0.000 0.489 7 T N -0.159 114.408 114.554 0.021 0.000 2.754 7 T HA 0.470 4.819 4.350 -0.001 0.000 0.296 7 T C -1.877 172.851 174.700 0.048 0.000 1.205 7 T CA -0.524 61.599 62.100 0.039 0.000 1.009 7 T CB 1.678 70.649 68.868 0.171 0.000 1.368 7 T HN 0.652 nan 8.240 nan 0.000 0.509 8 Q N 0.044 119.874 119.800 0.050 0.000 2.575 8 Q HA 0.698 5.037 4.340 -0.001 0.000 0.290 8 Q C -1.705 174.329 176.000 0.057 0.000 0.963 8 Q CA -0.957 54.878 55.803 0.053 0.000 0.783 8 Q CB 1.957 30.715 28.738 0.033 0.000 1.467 8 Q HN 0.612 nan 8.270 nan 0.000 0.402 9 T N -0.008 114.583 114.554 0.060 0.000 3.041 9 T HA 0.299 4.649 4.350 -0.001 0.000 0.321 9 T C -1.745 172.981 174.700 0.043 0.000 1.184 9 T CA -0.499 61.632 62.100 0.052 0.000 1.050 9 T CB 1.727 70.632 68.868 0.062 0.000 1.159 9 T HN 0.611 nan 8.240 nan 0.000 0.469 10 E N 4.017 124.235 120.200 0.031 0.000 2.167 10 E HA 0.489 4.838 4.350 -0.001 0.000 0.284 10 E C -0.521 176.092 176.600 0.021 0.000 1.016 10 E CA -0.566 55.848 56.400 0.023 0.000 0.817 10 E CB 1.385 31.095 29.700 0.016 0.000 1.080 10 E HN 0.444 nan 8.360 nan 0.000 0.397 11 L N 1.790 123.024 121.223 0.019 0.000 2.334 11 L HA 0.305 4.645 4.340 -0.001 0.000 0.276 11 L C 0.279 177.155 176.870 0.009 0.000 1.014 11 L CA -0.844 54.005 54.840 0.014 0.000 0.815 11 L CB 1.787 43.853 42.059 0.011 0.000 1.268 11 L HN 0.444 nan 8.230 nan 0.000 0.428 12 S N 2.174 117.879 115.700 0.009 0.000 3.983 12 S HA 0.355 4.824 4.470 -0.001 0.000 0.194 12 S C -0.182 174.421 174.600 0.005 0.000 1.464 12 S CA -0.311 57.892 58.200 0.006 0.000 1.021 12 S CB -0.411 62.792 63.200 0.006 0.000 1.424 12 S HN 0.306 nan 8.310 nan 0.000 0.473 13 V N 1.705 121.622 119.914 0.004 0.000 2.971 13 V HA 0.404 4.523 4.120 -0.001 0.000 0.309 13 V C 0.041 176.137 176.094 0.003 0.000 1.130 13 V CA -1.271 61.032 62.300 0.006 0.000 0.964 13 V CB 2.143 33.973 31.823 0.011 0.000 1.029 13 V HN 0.463 nan 8.190 nan 0.000 0.427 14 R N 1.577 122.079 120.500 0.004 0.000 2.590 14 R HA 0.171 4.510 4.340 -0.001 0.000 0.274 14 R C 1.072 177.372 176.300 0.000 0.000 1.061 14 R CA -0.448 55.651 56.100 -0.001 0.000 1.081 14 R CB 0.394 30.696 30.300 0.004 0.000 0.984 14 R HN 0.657 nan 8.270 nan 0.000 0.448 15 L N 2.862 124.068 121.223 -0.029 0.000 2.012 15 L HA -0.231 4.108 4.340 -0.001 0.000 0.210 15 L C 2.155 179.020 176.870 -0.007 0.000 1.073 15 L CA 2.051 56.850 54.840 -0.067 0.000 0.748 15 L CB -0.547 41.403 42.059 -0.182 0.000 0.891 15 L HN 0.774 nan 8.230 nan 0.000 0.431 16 E N -0.682 119.527 120.200 0.016 0.000 2.058 16 E HA -0.255 4.094 4.350 -0.001 0.000 0.194 16 E C 2.037 178.721 176.600 0.140 0.000 0.997 16 E CA 1.365 57.828 56.400 0.105 0.000 0.801 16 E CB -0.229 29.522 29.700 0.086 0.000 0.746 16 E HN 0.636 nan 8.360 nan 0.000 0.450 17 A N 0.872 123.741 122.820 0.083 0.000 1.873 17 A HA -0.127 4.192 4.320 -0.001 0.000 0.215 17 A C 2.145 179.774 177.584 0.075 0.000 1.186 17 A CA 1.231 53.310 52.037 0.069 0.000 0.616 17 A CB -0.712 18.313 19.000 0.042 0.000 0.823 17 A HN 0.384 nan 8.150 nan 0.000 0.442 18 L N -0.691 120.576 121.223 0.074 0.000 2.017 18 L HA -0.156 4.183 4.340 -0.001 0.000 0.208 18 L C 2.318 179.250 176.870 0.103 0.000 1.073 18 L CA 2.212 57.090 54.840 0.063 0.000 0.745 18 L CB -0.704 41.384 42.059 0.048 0.000 0.894 18 L HN 0.704 nan 8.230 nan 0.000 0.432 19 W N 0.272 121.557 121.300 -0.026 0.000 2.338 19 W HA -0.275 4.384 4.660 -0.001 0.000 0.304 19 W C 2.117 178.667 176.519 0.051 0.000 1.212 19 W CA 1.850 59.201 57.345 0.009 0.000 1.264 19 W CB -0.197 29.289 29.460 0.043 0.000 1.142 19 W HN 0.363 nan 8.180 nan 0.000 0.512 20 A N 0.455 123.255 122.820 -0.034 0.000 1.902 20 A HA -0.167 4.152 4.320 -0.001 0.000 0.217 20 A C 2.074 179.561 177.584 -0.161 0.000 1.181 20 A CA 2.243 54.186 52.037 -0.157 0.000 0.623 20 A CB -1.144 17.861 19.000 0.009 0.000 0.818 20 A HN 0.165 nan 8.150 nan 0.000 0.443 21 V N -0.403 119.469 119.914 -0.070 0.000 2.307 21 V HA -0.207 3.912 4.120 -0.001 0.000 0.245 21 V C 2.491 178.558 176.094 -0.046 0.000 1.045 21 V CA 1.873 64.151 62.300 -0.037 0.000 1.024 21 V CB -0.763 31.079 31.823 0.032 0.000 0.651 21 V HN 0.585 nan 8.190 nan 0.000 0.449 22 L N 1.012 122.176 121.223 -0.098 0.000 2.046 22 L HA -0.141 4.198 4.340 -0.001 0.000 0.208 22 L C 2.510 179.336 176.870 -0.073 0.000 1.077 22 L CA 2.530 57.305 54.840 -0.107 0.000 0.747 22 L CB -0.453 41.486 42.059 -0.199 0.000 0.896 22 L HN 0.491 nan 8.230 nan 0.000 0.432 23 S N -2.519 112.978 115.700 -0.337 0.000 2.486 23 S HA 0.057 4.526 4.470 -0.001 0.000 0.220 23 S C 1.701 176.364 174.600 0.104 0.000 1.011 23 S CA 0.299 58.285 58.200 -0.356 0.000 0.921 23 S CB -0.024 62.287 63.200 -1.481 0.000 0.785 23 S HN 0.534 nan 8.310 nan 0.000 0.517 24 K N -0.126 120.231 120.400 -0.072 0.000 2.504 24 K HA 0.233 4.552 4.320 -0.001 0.000 0.203 24 K C -0.029 176.271 176.600 -0.499 0.000 1.350 24 K CA 0.456 56.615 56.287 -0.214 0.000 0.953 24 K CB 0.465 32.881 32.500 -0.140 0.000 1.243 24 K HN 0.127 nan 8.250 nan 0.000 0.534 25 D N 0.740 120.928 120.400 -0.352 0.000 2.402 25 D HA 0.044 4.684 4.640 -0.001 0.000 0.216 25 D C 1.065 177.200 176.300 -0.275 0.000 1.128 25 D CA -0.063 53.758 54.000 -0.297 0.000 0.833 25 D CB 0.096 40.825 40.800 -0.118 0.000 0.971 25 D HN 0.136 nan 8.370 nan 0.000 0.503 26 F N -0.091 119.858 119.950 -0.002 0.000 2.293 26 F HA -0.044 4.481 4.527 -0.003 0.000 0.300 26 F C 1.770 177.576 175.800 0.011 0.000 1.086 26 F CA 0.327 58.349 58.000 0.037 0.000 1.375 26 F CB -0.795 38.258 39.000 0.089 0.000 1.045 26 F HN -0.120 nan 8.300 nan 0.000 0.516 27 I N 0.961 121.482 120.570 -0.082 0.000 2.208 27 I HA -0.238 3.931 4.170 -0.001 0.000 0.245 27 I C 2.144 178.248 176.117 -0.021 0.000 1.097 27 I CA 1.826 63.124 61.300 -0.004 0.000 1.363 27 I CB -1.687 36.247 38.000 -0.110 0.000 1.051 27 I HN 0.291 nan 8.210 nan 0.000 0.413 28 T N 0.373 114.892 114.554 -0.059 0.000 2.939 28 T HA 0.043 4.392 4.350 -0.001 0.000 0.254 28 T C 2.107 176.784 174.700 -0.038 0.000 1.041 28 T CA 0.604 62.679 62.100 -0.042 0.000 1.142 28 T CB 0.016 68.855 68.868 -0.049 0.000 0.874 28 T HN 0.066 nan 8.240 nan 0.000 0.452 29 V N 1.387 121.270 119.914 -0.051 0.000 2.488 29 V HA -0.064 4.055 4.120 -0.001 0.000 0.246 29 V C 2.623 178.684 176.094 -0.055 0.000 1.046 29 V CA 0.941 63.156 62.300 -0.143 0.000 1.053 29 V CB -0.531 31.176 31.823 -0.194 0.000 0.679 29 V HN 0.272 nan 8.190 nan 0.000 0.458 30 V N 0.617 120.585 119.914 0.089 0.000 2.295 30 V HA -0.145 3.974 4.120 -0.001 0.000 0.246 30 V C 0.042 176.182 176.094 0.076 0.000 1.049 30 V CA 2.480 64.856 62.300 0.126 0.000 1.024 30 V CB -1.739 30.195 31.823 0.186 0.000 0.648 30 V HN 0.521 nan 8.190 nan 0.000 0.447 31 P HA -0.119 nan 4.420 nan 0.000 0.221 31 P C 1.527 178.827 177.300 0.000 0.000 1.150 31 P CA 1.128 64.251 63.100 0.037 0.000 0.800 31 P CB 0.045 31.760 31.700 0.025 0.000 0.787 32 K N 0.465 120.847 120.400 -0.029 0.000 2.103 32 K HA -0.077 4.242 4.320 -0.001 0.000 0.204 32 K C 1.634 178.213 176.600 -0.035 0.000 1.052 32 K CA 1.417 57.679 56.287 -0.042 0.000 0.945 32 K CB -1.054 31.400 32.500 -0.078 0.000 0.722 32 K HN 0.087 nan 8.250 nan 0.000 0.443 33 V N -1.758 118.123 119.914 -0.055 0.000 3.506 33 V HA 0.275 4.395 4.120 -0.001 0.000 0.263 33 V C 0.753 176.889 176.094 0.070 0.000 1.203 33 V CA 0.362 62.664 62.300 0.004 0.000 1.133 33 V CB -0.256 31.552 31.823 -0.024 0.000 0.802 33 V HN 0.064 nan 8.190 nan 0.000 0.459 34 L N 2.073 123.336 121.223 0.065 0.000 2.935 34 L HA 0.401 4.740 4.340 -0.001 0.000 0.243 34 L C -1.459 175.430 176.870 0.031 0.000 1.313 34 L CA -1.033 53.849 54.840 0.071 0.000 0.969 34 L CB 0.999 43.100 42.059 0.070 0.000 1.320 34 L HN 0.138 nan 8.230 nan 0.000 0.511 35 P HA -0.131 nan 4.420 nan 0.000 0.229 35 P C 0.871 177.995 177.300 -0.293 0.000 1.160 35 P CA 1.170 64.173 63.100 -0.162 0.000 0.777 35 P CB 0.186 31.746 31.700 -0.234 0.000 0.814 36 H N -1.339 117.753 119.070 0.037 0.000 2.551 36 H HA 0.299 4.854 4.556 -0.002 0.000 0.271 36 H C 1.712 177.052 175.328 0.021 0.000 0.984 36 H CA 0.312 56.376 56.048 0.027 0.000 1.164 36 H CB 0.601 30.372 29.762 0.016 0.000 1.437 36 H HN 0.251 nan 8.280 nan 0.000 0.550 37 I N -0.571 120.055 120.570 0.093 0.000 3.650 37 I HA 0.030 4.199 4.170 -0.001 0.000 0.261 37 I C 0.264 176.493 176.117 0.187 0.000 1.154 37 I CA 0.275 61.612 61.300 0.061 0.000 1.418 37 I CB 0.824 38.810 38.000 -0.022 0.000 1.539 37 I HN -0.201 nan 8.210 nan 0.000 0.449 38 V N 2.808 122.836 119.914 0.191 0.000 2.370 38 V HA 0.161 4.280 4.120 -0.001 0.000 0.279 38 V C 0.986 177.159 176.094 0.132 0.000 1.029 38 V CA -0.286 62.169 62.300 0.258 0.000 0.870 38 V CB 1.404 33.373 31.823 0.244 0.000 0.984 38 V HN 0.224 nan 8.190 nan 0.000 0.451 39 K N 3.059 123.526 120.400 0.112 0.000 2.044 39 K HA -0.005 4.315 4.320 -0.001 0.000 0.204 39 K C 0.188 176.797 176.600 0.016 0.000 1.049 39 K CA 1.675 57.991 56.287 0.048 0.000 0.945 39 K CB 0.367 32.890 32.500 0.038 0.000 0.724 39 K HN 1.015 nan 8.250 nan 0.000 0.440 40 D N -2.362 118.038 120.400 -0.001 0.000 2.653 40 D HA 0.231 4.870 4.640 -0.001 0.000 0.258 40 D C -1.493 174.750 176.300 -0.095 0.000 1.252 40 D CA -0.887 53.089 54.000 -0.040 0.000 0.777 40 D CB 1.762 42.528 40.800 -0.057 0.000 1.339 40 D HN -0.164 nan 8.370 nan 0.000 0.422 41 V N 0.828 120.655 119.914 -0.145 0.000 2.407 41 V HA 0.475 4.594 4.120 -0.001 0.000 0.291 41 V C -0.727 175.222 176.094 -0.241 0.000 1.018 41 V CA -0.772 61.340 62.300 -0.314 0.000 0.842 41 V CB 1.241 32.847 31.823 -0.362 0.000 0.996 41 V HN 0.470 nan 8.190 nan 0.000 0.426 42 Q N 3.340 122.983 119.800 -0.262 0.000 2.241 42 Q HA 0.507 4.846 4.340 -0.001 0.000 0.254 42 Q C -0.680 175.218 176.000 -0.169 0.000 0.917 42 Q CA -0.804 54.891 55.803 -0.180 0.000 0.919 42 Q CB 2.622 31.262 28.738 -0.163 0.000 1.237 42 Q HN 0.651 nan 8.270 nan 0.000 0.434 43 L N 4.172 125.328 121.223 -0.111 0.000 2.261 43 L HA 0.156 4.495 4.340 -0.001 0.000 0.289 43 L C 0.360 177.188 176.870 -0.069 0.000 1.059 43 L CA 0.221 55.017 54.840 -0.073 0.000 0.816 43 L CB 0.193 42.223 42.059 -0.048 0.000 1.191 43 L HN 0.574 nan 8.230 nan 0.000 0.431 44 I N 2.515 123.047 120.570 -0.064 0.000 2.556 44 I HA 0.223 4.393 4.170 -0.001 0.000 0.251 44 I C 0.445 176.540 176.117 -0.037 0.000 1.105 44 I CA 0.690 61.956 61.300 -0.056 0.000 1.436 44 I CB -0.682 37.283 38.000 -0.058 0.000 1.139 44 I HN 0.518 nan 8.210 nan 0.000 0.438 45 E N 0.372 120.557 120.200 -0.026 0.000 2.356 45 E HA 0.537 4.887 4.350 -0.001 0.000 0.275 45 E C -0.141 176.454 176.600 -0.009 0.000 0.904 45 E CA -0.148 56.242 56.400 -0.016 0.000 0.757 45 E CB 2.738 32.432 29.700 -0.010 0.000 1.232 45 E HN 0.227 nan 8.360 nan 0.000 0.442 46 G N 2.363 111.157 108.800 -0.011 0.000 2.698 46 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.225 46 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.225 46 G C -0.551 174.340 174.900 -0.016 0.000 1.345 46 G CA 0.069 45.163 45.100 -0.011 0.000 0.871 46 G HN 0.703 nan 8.290 nan 0.000 0.540 47 D N -1.385 119.001 120.400 -0.024 0.000 2.636 47 D HA 0.481 5.120 4.640 -0.001 0.000 0.270 47 D C 1.347 177.619 176.300 -0.047 0.000 1.430 47 D CA 0.982 54.960 54.000 -0.036 0.000 0.796 47 D CB 0.132 40.905 40.800 -0.046 0.000 1.117 47 D HN 2.276 nan 8.370 nan 0.000 0.480 48 G N -0.919 107.872 108.800 -0.015 0.000 2.255 48 G HA2 -0.047 3.912 3.960 -0.001 0.000 0.196 48 G HA3 -0.047 3.912 3.960 -0.001 0.000 0.196 48 G C 0.605 175.431 174.900 -0.124 0.000 0.998 48 G CA -0.073 45.030 45.100 0.004 0.000 0.656 48 G HN 0.751 nan 8.290 nan 0.000 0.490 49 G N -0.482 108.199 108.800 -0.199 0.000 2.702 49 G HA2 0.626 4.585 3.960 -0.001 0.000 0.254 49 G HA3 0.626 4.585 3.960 -0.001 0.000 0.254 49 G C 0.279 175.119 174.900 -0.101 0.000 1.380 49 G CA 0.053 44.933 45.100 -0.366 0.000 1.042 49 G HN 0.874 nan 8.290 nan 0.000 0.557 50 V N 0.702 120.595 119.914 -0.035 0.000 2.720 50 V HA 0.357 4.476 4.120 -0.001 0.000 0.307 50 V C 1.657 177.771 176.094 0.033 0.000 1.071 50 V CA 2.116 64.455 62.300 0.065 0.000 1.199 50 V CB 0.422 32.302 31.823 0.096 0.000 0.900 50 V HN 1.901 nan 8.190 nan 0.000 0.494 51 G N 3.481 112.311 108.800 0.049 0.000 2.194 51 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.236 51 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.236 51 G C 0.325 175.241 174.900 0.028 0.000 0.987 51 G CA 0.060 45.181 45.100 0.035 0.000 0.635 51 G HN 0.782 nan 8.290 nan 0.000 0.520 52 T N 1.569 116.142 114.554 0.032 0.000 2.902 52 T HA 0.469 4.819 4.350 -0.001 0.000 0.301 52 T C 0.640 175.356 174.700 0.027 0.000 1.012 52 T CA 0.558 62.677 62.100 0.032 0.000 1.151 52 T CB 0.944 69.850 68.868 0.064 0.000 0.946 52 T HN 0.345 nan 8.240 nan 0.000 0.542 53 I N 4.129 124.705 120.570 0.010 0.000 2.404 53 I HA 0.446 4.615 4.170 -0.001 0.000 0.293 53 I C -0.349 175.747 176.117 -0.034 0.000 0.992 53 I CA -0.778 60.520 61.300 -0.002 0.000 1.149 53 I CB 1.370 39.368 38.000 -0.002 0.000 1.315 53 I HN 0.330 nan 8.210 nan 0.000 0.446 54 L N 6.707 127.894 121.223 -0.060 0.000 2.354 54 L HA 0.625 4.965 4.340 -0.001 0.000 0.269 54 L C -0.684 176.080 176.870 -0.176 0.000 1.005 54 L CA -0.714 54.019 54.840 -0.178 0.000 0.819 54 L CB 2.485 44.348 42.059 -0.326 0.000 1.311 54 L HN 0.441 nan 8.230 nan 0.000 0.423 55 I N 1.771 122.183 120.570 -0.265 0.000 2.362 55 I HA 0.308 4.477 4.170 -0.001 0.000 0.289 55 I C -0.987 174.900 176.117 -0.384 0.000 0.994 55 I CA -0.264 60.914 61.300 -0.204 0.000 1.158 55 I CB 1.420 39.315 38.000 -0.175 0.000 1.315 55 I HN 0.330 nan 8.210 nan 0.000 0.451 56 F N 5.061 124.885 119.950 -0.211 0.000 2.375 56 F HA 0.299 4.825 4.527 -0.002 0.000 0.362 56 F C 0.710 176.168 175.800 -0.569 0.000 1.129 56 F CA -0.508 57.288 58.000 -0.340 0.000 1.154 56 F CB 0.258 39.043 39.000 -0.359 0.000 1.205 56 F HN 0.405 nan 8.300 nan 0.000 0.513 57 N N 3.867 122.408 118.700 -0.266 0.000 2.444 57 N HA 0.231 4.970 4.740 -0.001 0.000 0.271 57 N C -0.639 174.757 175.510 -0.190 0.000 1.069 57 N CA -0.125 52.780 53.050 -0.241 0.000 0.965 57 N CB 0.913 39.331 38.487 -0.116 0.000 1.092 57 N HN 0.205 nan 8.380 nan 0.000 0.476 58 F N 1.031 121.027 119.950 0.077 0.000 2.380 58 F HA 0.406 4.932 4.527 -0.002 0.000 0.321 58 F C 1.246 177.065 175.800 0.032 0.000 1.103 58 F CA -0.821 57.203 58.000 0.040 0.000 1.067 58 F CB 0.439 39.445 39.000 0.011 0.000 1.265 58 F HN 0.096 nan 8.300 nan 0.000 0.517 59 L N 2.949 124.314 121.223 0.237 0.000 2.482 59 L HA 0.071 4.411 4.340 -0.001 0.000 0.273 59 L C -1.178 175.762 176.870 0.116 0.000 1.228 59 L CA -1.312 53.606 54.840 0.131 0.000 0.827 59 L CB 0.382 42.502 42.059 0.103 0.000 1.099 59 L HN 0.424 nan 8.230 nan 0.000 0.494 60 P HA -0.129 nan 4.420 nan 0.000 0.222 60 P C 0.745 178.080 177.300 0.060 0.000 1.147 60 P CA 0.986 64.126 63.100 0.068 0.000 0.790 60 P CB 0.166 31.895 31.700 0.049 0.000 0.780 61 E N -0.511 119.720 120.200 0.053 0.000 2.482 61 E HA 0.029 4.378 4.350 -0.001 0.000 0.196 61 E C 0.383 176.999 176.600 0.027 0.000 1.047 61 E CA 0.266 56.687 56.400 0.035 0.000 0.869 61 E CB -0.062 29.656 29.700 0.029 0.000 0.836 61 E HN 0.151 nan 8.360 nan 0.000 0.520 62 V N 1.108 121.046 119.914 0.041 0.000 2.465 62 V HA 0.241 4.360 4.120 -0.001 0.000 0.279 62 V C 0.207 176.330 176.094 0.048 0.000 1.045 62 V CA -0.362 61.945 62.300 0.011 0.000 0.938 62 V CB 1.573 33.387 31.823 -0.015 0.000 0.986 62 V HN -0.073 nan 8.190 nan 0.000 0.467 63 S N 5.185 120.890 115.700 0.010 0.000 2.614 63 S HA 0.660 5.130 4.470 -0.001 0.000 0.288 63 S C -2.566 172.030 174.600 -0.008 0.000 1.137 63 S CA -1.088 57.126 58.200 0.024 0.000 0.992 63 S CB 1.545 64.756 63.200 0.019 0.000 1.026 63 S HN 0.678 nan 8.310 nan 0.000 0.486 64 P HA 0.137 nan 4.420 nan 0.000 0.267 64 P C 0.429 177.807 177.300 0.130 0.000 1.200 64 P CA -0.163 62.940 63.100 0.005 0.000 0.772 64 P CB 0.534 32.179 31.700 -0.093 0.000 0.855 65 S N 0.648 116.440 115.700 0.153 0.000 2.593 65 S HA 0.105 4.574 4.470 -0.001 0.000 0.217 65 S C 0.205 174.947 174.600 0.236 0.000 0.966 65 S CA -0.035 58.320 58.200 0.260 0.000 0.914 65 S CB -0.811 62.508 63.200 0.199 0.000 0.776 65 S HN 0.574 nan 8.310 nan 0.000 0.523 66 Y N -1.181 119.099 120.300 -0.034 0.000 2.689 66 Y HA 0.727 5.276 4.550 -0.002 0.000 0.333 66 Y C -1.203 174.545 175.900 -0.253 0.000 1.208 66 Y CA -1.389 56.466 58.100 -0.408 0.000 1.055 66 Y CB 0.828 39.136 38.460 -0.253 0.000 1.304 66 Y HN 0.073 nan 8.280 nan 0.000 0.455 67 Q N 2.228 121.872 119.800 -0.258 0.000 2.271 67 Q HA 0.415 4.755 4.340 -0.001 0.000 0.268 67 Q C -1.717 174.356 176.000 0.121 0.000 1.021 67 Q CA -0.900 54.824 55.803 -0.132 0.000 0.802 67 Q CB 2.093 30.765 28.738 -0.111 0.000 1.282 67 Q HN 0.844 nan 8.270 nan 0.000 0.431 68 R N 3.063 123.651 120.500 0.147 0.000 2.265 68 R HA 0.348 4.688 4.340 -0.001 0.000 0.319 68 R C -0.952 175.410 176.300 0.103 0.000 1.006 68 R CA 0.065 56.253 56.100 0.148 0.000 0.880 68 R CB 0.932 31.327 30.300 0.158 0.000 1.077 68 R HN 0.669 nan 8.270 nan 0.000 0.454 69 E N 2.458 122.730 120.200 0.121 0.000 2.336 69 E HA 0.201 4.551 4.350 -0.001 0.000 0.267 69 E C -1.355 175.287 176.600 0.070 0.000 0.906 69 E CA -0.875 55.590 56.400 0.107 0.000 0.781 69 E CB 2.720 32.525 29.700 0.175 0.000 1.261 69 E HN 0.510 nan 8.360 nan 0.000 0.436 70 E N 2.010 122.244 120.200 0.057 0.000 2.248 70 E HA 0.323 4.672 4.350 -0.001 0.000 0.267 70 E C -1.004 175.633 176.600 0.062 0.000 0.877 70 E CA -0.629 55.801 56.400 0.049 0.000 0.759 70 E CB 1.252 30.979 29.700 0.045 0.000 1.182 70 E HN 0.414 nan 8.360 nan 0.000 0.418 71 I N 4.681 125.292 120.570 0.069 0.000 2.421 71 I HA 0.034 4.203 4.170 -0.001 0.000 0.291 71 I C 1.245 177.434 176.117 0.121 0.000 1.089 71 I CA 0.188 61.555 61.300 0.112 0.000 1.354 71 I CB 0.758 38.848 38.000 0.151 0.000 1.413 71 I HN 0.685 nan 8.210 nan 0.000 0.513 72 T N 1.076 115.704 114.554 0.124 0.000 3.014 72 T HA 0.231 4.581 4.350 -0.001 0.000 0.250 72 T C 0.461 175.247 174.700 0.142 0.000 1.060 72 T CA 0.012 62.181 62.100 0.115 0.000 1.040 72 T CB 0.206 69.129 68.868 0.091 0.000 0.971 72 T HN 0.452 nan 8.240 nan 0.000 0.497 73 E N 0.139 120.448 120.200 0.182 0.000 2.314 73 E HA 0.687 5.036 4.350 -0.001 0.000 0.272 73 E C -2.038 174.752 176.600 0.316 0.000 0.884 73 E CA -0.667 55.855 56.400 0.205 0.000 0.753 73 E CB 2.431 32.223 29.700 0.153 0.000 1.213 73 E HN 0.233 nan 8.360 nan 0.000 0.432 74 F N 2.518 122.562 119.950 0.156 0.000 2.839 74 F HA 0.310 4.838 4.527 0.000 0.000 0.344 74 F C -1.826 174.091 175.800 0.196 0.000 1.242 74 F CA -0.650 57.482 58.000 0.221 0.000 1.091 74 F CB 1.367 40.481 39.000 0.190 0.000 1.374 74 F HN 0.306 nan 8.300 nan 0.000 0.553 75 D N 5.082 125.572 120.400 0.151 0.000 2.440 75 D HA 0.209 4.849 4.640 -0.001 0.000 0.252 75 D C 0.700 176.946 176.300 -0.091 0.000 1.180 75 D CA -0.124 53.925 54.000 0.082 0.000 0.894 75 D CB 1.282 42.083 40.800 0.002 0.000 1.111 75 D HN 0.509 nan 8.370 nan 0.000 0.544 76 E N 1.318 121.564 120.200 0.076 0.000 2.077 76 E HA -0.159 4.190 4.350 -0.001 0.000 0.193 76 E C 1.568 177.858 176.600 -0.517 0.000 0.989 76 E CA 0.733 57.092 56.400 -0.069 0.000 0.800 76 E CB -0.012 29.799 29.700 0.185 0.000 0.746 76 E HN 0.509 nan 8.360 nan 0.000 0.452 77 S N 0.451 115.959 115.700 -0.320 0.000 2.382 77 S HA -0.112 4.357 4.470 -0.001 0.000 0.228 77 S C 1.933 176.231 174.600 -0.503 0.000 1.027 77 S CA 1.801 59.793 58.200 -0.346 0.000 0.991 77 S CB -0.053 63.054 63.200 -0.154 0.000 0.823 77 S HN 0.254 nan 8.310 nan 0.000 0.469 78 S N -1.079 114.351 115.700 -0.450 0.000 2.540 78 S HA 0.250 4.719 4.470 -0.001 0.000 0.218 78 S C 0.073 174.420 174.600 -0.423 0.000 0.977 78 S CA 0.131 58.134 58.200 -0.327 0.000 0.918 78 S CB -0.654 62.450 63.200 -0.159 0.000 0.806 78 S HN 0.706 nan 8.310 nan 0.000 0.496 79 H N 0.843 119.471 119.070 -0.736 0.000 2.748 79 H HA -0.130 4.427 4.556 0.002 0.000 0.322 79 H C -0.203 174.707 175.328 -0.696 0.000 1.208 79 H CA 1.095 56.304 56.048 -1.399 0.000 1.151 79 H CB -1.673 27.482 29.762 -1.012 0.000 1.505 79 H HN 0.741 nan 8.280 nan 0.000 0.429 80 E N 0.932 120.922 120.200 -0.349 0.000 2.187 80 E HA 0.667 5.016 4.350 -0.001 0.000 0.268 80 E C -0.856 175.866 176.600 0.203 0.000 0.896 80 E CA -1.055 55.371 56.400 0.043 0.000 0.766 80 E CB 1.632 31.340 29.700 0.013 0.000 1.142 80 E HN 0.366 nan 8.360 nan 0.000 0.408 81 I N 3.146 123.900 120.570 0.308 0.000 2.619 81 I HA 0.663 4.832 4.170 -0.001 0.000 0.292 81 I C -0.970 175.323 176.117 0.293 0.000 1.100 81 I CA -0.577 60.870 61.300 0.245 0.000 1.043 81 I CB 1.759 39.842 38.000 0.137 0.000 1.239 81 I HN 0.649 nan 8.210 nan 0.000 0.420 82 G N 7.899 116.837 108.800 0.230 0.000 2.566 82 G HA2 0.620 4.579 3.960 -0.001 0.000 0.311 82 G HA3 0.620 4.579 3.960 -0.001 0.000 0.311 82 G C -1.585 173.412 174.900 0.163 0.000 1.322 82 G CA -0.456 44.752 45.100 0.180 0.000 0.969 82 G HN 0.393 nan 8.290 nan 0.000 0.490 83 L N 1.700 123.008 121.223 0.140 0.000 2.356 83 L HA 0.482 4.821 4.340 -0.001 0.000 0.277 83 L C -0.240 176.667 176.870 0.063 0.000 0.996 83 L CA -0.609 54.296 54.840 0.109 0.000 0.822 83 L CB 2.006 44.142 42.059 0.128 0.000 1.256 83 L HN 0.611 nan 8.230 nan 0.000 0.413 84 Q N 2.042 121.866 119.800 0.039 0.000 2.293 84 Q HA 0.462 4.802 4.340 -0.001 0.000 0.261 84 Q C -1.156 174.856 176.000 0.019 0.000 0.960 84 Q CA -0.622 55.172 55.803 -0.014 0.000 0.882 84 Q CB 2.382 31.086 28.738 -0.056 0.000 1.275 84 Q HN 0.447 nan 8.270 nan 0.000 0.445 85 V N 6.681 126.616 119.914 0.036 0.000 2.508 85 V HA 0.047 4.167 4.120 -0.001 0.000 0.281 85 V C 1.030 177.130 176.094 0.009 0.000 1.041 85 V CA 0.366 62.686 62.300 0.032 0.000 1.016 85 V CB 0.511 32.359 31.823 0.041 0.000 0.984 85 V HN 0.834 nan 8.190 nan 0.000 0.478 86 I N 0.951 121.536 120.570 0.024 0.000 4.187 86 I HA 0.544 4.713 4.170 -0.001 0.000 0.326 86 I C 0.562 176.704 176.117 0.041 0.000 1.302 86 I CA 0.285 61.603 61.300 0.031 0.000 1.196 86 I CB 0.599 38.622 38.000 0.038 0.000 1.095 86 I HN 0.646 nan 8.210 nan 0.000 0.411 87 E N 1.150 121.374 120.200 0.039 0.000 2.380 87 E HA 0.464 4.814 4.350 -0.001 0.000 0.281 87 E C -0.134 176.441 176.600 -0.043 0.000 0.999 87 E CA -0.010 56.416 56.400 0.043 0.000 0.800 87 E CB 1.994 31.764 29.700 0.116 0.000 1.228 87 E HN 0.358 nan 8.360 nan 0.000 0.436 88 G N 1.662 110.375 108.800 -0.146 0.000 2.645 88 G HA2 0.059 4.018 3.960 -0.001 0.000 0.239 88 G HA3 0.059 4.018 3.960 -0.001 0.000 0.239 88 G C 0.756 175.470 174.900 -0.309 0.000 1.331 88 G CA 0.334 45.179 45.100 -0.425 0.000 0.890 88 G HN 1.721 nan 8.290 nan 0.000 0.572 89 G N -1.406 107.176 108.800 -0.363 0.000 2.651 89 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.315 89 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.315 89 G C 1.012 175.790 174.900 -0.203 0.000 1.258 89 G CA 1.724 46.655 45.100 -0.282 0.000 1.002 89 G HN 1.826 nan 8.290 nan 0.000 0.551 90 Y N -0.165 120.010 120.300 -0.208 0.000 2.333 90 Y HA 0.106 4.655 4.550 -0.002 0.000 0.290 90 Y C 2.857 178.678 175.900 -0.133 0.000 1.144 90 Y CA 1.341 59.300 58.100 -0.235 0.000 1.228 90 Y CB -0.620 37.554 38.460 -0.477 0.000 0.985 90 Y HN 0.228 nan 8.280 nan 0.000 0.542 91 L N -1.201 120.040 121.223 0.030 0.000 2.650 91 L HA 0.012 4.351 4.340 -0.001 0.000 0.235 91 L C 1.420 178.295 176.870 0.008 0.000 1.149 91 L CA 1.010 55.869 54.840 0.032 0.000 0.887 91 L CB -0.486 41.589 42.059 0.025 0.000 1.021 91 L HN -0.056 nan 8.230 nan 0.000 0.441 92 S N -1.532 114.157 115.700 -0.019 0.000 2.578 92 S HA 0.196 4.665 4.470 -0.001 0.000 0.231 92 S C 1.070 175.674 174.600 0.006 0.000 0.994 92 S CA -0.194 57.994 58.200 -0.020 0.000 0.956 92 S CB 0.258 63.413 63.200 -0.075 0.000 0.870 92 S HN 0.445 nan 8.310 nan 0.000 0.494 93 Q N 0.080 119.902 119.800 0.036 0.000 2.112 93 Q HA 0.353 4.692 4.340 -0.001 0.000 0.222 93 Q C 0.957 177.002 176.000 0.075 0.000 0.798 93 Q CA 0.090 55.923 55.803 0.049 0.000 1.060 93 Q CB 1.267 30.045 28.738 0.065 0.000 1.184 93 Q HN 0.483 nan 8.270 nan 0.000 0.475 94 G N 0.334 109.188 108.800 0.089 0.000 2.201 94 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.212 94 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.212 94 G C -0.029 174.981 174.900 0.185 0.000 0.994 94 G CA -0.596 44.585 45.100 0.135 0.000 0.644 94 G HN 0.192 nan 8.290 nan 0.000 0.508 95 L N 2.186 123.481 121.223 0.121 0.000 2.380 95 L HA 0.441 4.780 4.340 -0.001 0.000 0.273 95 L C 1.918 178.843 176.870 0.092 0.000 1.138 95 L CA 1.211 56.081 54.840 0.050 0.000 0.832 95 L CB 1.184 43.272 42.059 0.049 0.000 1.124 95 L HN 0.438 nan 8.230 nan 0.000 0.454 96 S N 2.580 118.342 115.700 0.104 0.000 2.503 96 S HA 0.041 4.511 4.470 -0.001 0.000 0.215 96 S C 0.053 174.775 174.600 0.204 0.000 1.003 96 S CA -0.029 58.248 58.200 0.129 0.000 0.910 96 S CB 0.130 63.397 63.200 0.111 0.000 0.790 96 S HN 0.564 nan 8.310 nan 0.000 0.514 97 Y N -0.022 120.315 120.300 0.062 0.000 2.482 97 Y HA 0.601 5.150 4.550 -0.002 0.000 0.334 97 Y C -2.034 173.965 175.900 0.166 0.000 1.091 97 Y CA -1.493 56.654 58.100 0.078 0.000 1.027 97 Y CB 1.524 39.995 38.460 0.019 0.000 1.306 97 Y HN 0.157 nan 8.280 nan 0.000 0.446 98 Y N 5.666 125.738 120.300 -0.380 0.000 2.348 98 Y HA 0.468 5.017 4.550 -0.002 0.000 0.321 98 Y C -1.686 174.020 175.900 -0.323 0.000 1.163 98 Y CA -0.916 57.062 58.100 -0.203 0.000 1.070 98 Y CB 1.319 39.771 38.460 -0.014 0.000 1.250 98 Y HN 0.653 nan 8.280 nan 0.000 0.425 99 K N 3.690 123.801 120.400 -0.481 0.000 2.464 99 K HA 0.685 5.004 4.320 -0.001 0.000 0.253 99 K C -1.652 174.777 176.600 -0.286 0.000 0.933 99 K CA -0.611 55.516 56.287 -0.267 0.000 0.801 99 K CB 1.981 34.354 32.500 -0.212 0.000 1.271 99 K HN 0.637 nan 8.250 nan 0.000 0.430 100 T N 2.317 116.793 114.554 -0.131 0.000 2.786 100 T HA 0.336 4.685 4.350 -0.001 0.000 0.283 100 T C -0.976 173.607 174.700 -0.195 0.000 0.992 100 T CA -0.479 61.498 62.100 -0.205 0.000 0.954 100 T CB 1.512 70.284 68.868 -0.160 0.000 0.934 100 T HN 0.478 nan 8.240 nan 0.000 0.440 101 T N 3.760 118.173 114.554 -0.235 0.000 2.792 101 T HA 0.575 4.924 4.350 -0.001 0.000 0.280 101 T C -0.740 173.850 174.700 -0.183 0.000 0.990 101 T CA -0.479 61.561 62.100 -0.100 0.000 0.960 101 T CB 0.308 69.170 68.868 -0.011 0.000 0.939 101 T HN 0.339 nan 8.240 nan 0.000 0.439 102 F N 2.549 122.562 119.950 0.106 0.000 2.436 102 F HA 0.580 5.106 4.527 -0.002 0.000 0.340 102 F C 0.539 176.411 175.800 0.119 0.000 1.113 102 F CA -0.987 57.086 58.000 0.121 0.000 1.022 102 F CB 1.436 40.530 39.000 0.155 0.000 1.128 102 F HN 0.276 nan 8.300 nan 0.000 0.466 103 K N 3.954 124.501 120.400 0.244 0.000 2.426 103 K HA 0.680 5.000 4.320 -0.001 0.000 0.254 103 K C -1.971 174.705 176.600 0.128 0.000 0.936 103 K CA -0.649 55.727 56.287 0.149 0.000 0.801 103 K CB 1.136 33.682 32.500 0.076 0.000 1.139 103 K HN 0.540 nan 8.250 nan 0.000 0.424 104 L N 2.711 123.988 121.223 0.091 0.000 2.334 104 L HA 0.545 4.884 4.340 -0.001 0.000 0.276 104 L C -0.569 176.284 176.870 -0.030 0.000 1.014 104 L CA -0.122 54.745 54.840 0.045 0.000 0.815 104 L CB 1.846 43.933 42.059 0.047 0.000 1.268 104 L HN 0.859 nan 8.230 nan 0.000 0.428 105 S N -0.011 115.668 115.700 -0.035 0.000 2.556 105 S HA 0.545 5.015 4.470 -0.001 0.000 0.271 105 S C -0.877 173.688 174.600 -0.059 0.000 1.135 105 S CA -0.974 57.194 58.200 -0.053 0.000 0.858 105 S CB 1.696 64.886 63.200 -0.017 0.000 1.114 105 S HN 0.578 nan 8.310 nan 0.000 0.468 106 E N 1.255 121.414 120.200 -0.069 0.000 2.290 106 E HA 0.221 4.570 4.350 -0.001 0.000 0.277 106 E C -0.096 176.488 176.600 -0.028 0.000 1.035 106 E CA -0.692 55.676 56.400 -0.054 0.000 0.873 106 E CB 0.334 30.000 29.700 -0.056 0.000 1.029 106 E HN 0.599 nan 8.360 nan 0.000 0.419 107 I N 3.093 123.651 120.570 -0.020 0.000 2.947 107 I HA 0.156 4.326 4.170 -0.001 0.000 0.263 107 I C 0.810 176.921 176.117 -0.010 0.000 1.130 107 I CA 0.853 62.146 61.300 -0.011 0.000 1.448 107 I CB -0.707 37.290 38.000 -0.006 0.000 1.222 107 I HN 0.611 nan 8.210 nan 0.000 0.453 108 E N -0.303 119.890 120.200 -0.010 0.000 2.437 108 E HA 0.167 4.516 4.350 -0.001 0.000 0.253 108 E C 0.343 176.937 176.600 -0.010 0.000 0.905 108 E CA -0.521 55.874 56.400 -0.008 0.000 0.871 108 E CB 1.635 31.332 29.700 -0.005 0.000 1.649 108 E HN -0.036 nan 8.360 nan 0.000 0.422 109 E N 0.627 120.822 120.200 -0.007 0.000 2.058 109 E HA -0.229 4.120 4.350 -0.001 0.000 0.194 109 E C 0.381 176.977 176.600 -0.007 0.000 0.997 109 E CA 1.715 58.111 56.400 -0.007 0.000 0.801 109 E CB 0.103 29.801 29.700 -0.004 0.000 0.746 109 E HN 0.325 nan 8.360 nan 0.000 0.450 110 D N -0.374 120.023 120.400 -0.005 0.000 2.643 110 D HA 0.182 4.821 4.640 -0.001 0.000 0.244 110 D C -1.229 175.069 176.300 -0.003 0.000 1.257 110 D CA -0.054 53.944 54.000 -0.004 0.000 0.831 110 D CB 0.225 41.023 40.800 -0.002 0.000 1.043 110 D HN -0.083 nan 8.370 nan 0.000 0.488 111 K N -0.231 120.166 120.400 -0.006 0.000 2.513 111 K HA 0.456 4.776 4.320 -0.001 0.000 0.251 111 K C -1.110 175.485 176.600 -0.008 0.000 0.939 111 K CA -0.849 55.435 56.287 -0.004 0.000 0.793 111 K CB 2.130 34.629 32.500 -0.001 0.000 1.241 111 K HN 0.021 nan 8.250 nan 0.000 0.431 112 T N -0.104 114.448 114.554 -0.004 0.000 2.881 112 T HA 0.423 4.772 4.350 -0.001 0.000 0.290 112 T C -0.870 173.834 174.700 0.008 0.000 1.000 112 T CA -0.896 61.200 62.100 -0.008 0.000 0.978 112 T CB 1.089 69.950 68.868 -0.011 0.000 0.997 112 T HN 0.337 nan 8.240 nan 0.000 0.443 113 L N 3.990 125.218 121.223 0.007 0.000 2.290 113 L HA 0.649 4.989 4.340 -0.001 0.000 0.284 113 L C -0.762 176.134 176.870 0.043 0.000 1.078 113 L CA -0.291 54.562 54.840 0.023 0.000 0.815 113 L CB 0.898 42.967 42.059 0.015 0.000 1.162 113 L HN 0.669 nan 8.230 nan 0.000 0.435 114 V N 5.301 125.255 119.914 0.067 0.000 2.334 114 V HA 0.390 4.509 4.120 -0.001 0.000 0.281 114 V C -0.131 176.027 176.094 0.107 0.000 1.016 114 V CA -0.675 61.693 62.300 0.114 0.000 0.832 114 V CB 1.087 33.004 31.823 0.156 0.000 0.999 114 V HN 0.798 nan 8.190 nan 0.000 0.439 115 N N 3.108 121.868 118.700 0.099 0.000 2.444 115 N HA 0.538 5.277 4.740 -0.001 0.000 0.271 115 N C -0.810 174.742 175.510 0.070 0.000 1.069 115 N CA -0.273 52.819 53.050 0.070 0.000 0.965 115 N CB 1.850 40.365 38.487 0.046 0.000 1.092 115 N HN 0.477 nan 8.380 nan 0.000 0.476 116 V N 2.346 122.280 119.914 0.034 0.000 2.409 116 V HA 0.342 4.461 4.120 -0.001 0.000 0.291 116 V C -0.124 175.952 176.094 -0.030 0.000 1.020 116 V CA -0.767 61.503 62.300 -0.050 0.000 0.848 116 V CB 1.385 33.184 31.823 -0.040 0.000 0.990 116 V HN 0.578 nan 8.190 nan 0.000 0.430 117 K N 5.603 125.959 120.400 -0.073 0.000 2.394 117 K HA 0.647 4.966 4.320 -0.001 0.000 0.260 117 K C -1.315 175.242 176.600 -0.072 0.000 0.967 117 K CA -0.567 55.703 56.287 -0.029 0.000 0.855 117 K CB 1.238 33.727 32.500 -0.018 0.000 1.101 117 K HN 0.650 nan 8.250 nan 0.000 0.433 118 I N 3.058 123.620 120.570 -0.013 0.000 2.339 118 I HA 0.170 4.339 4.170 -0.001 0.000 0.290 118 I C -0.421 175.703 176.117 0.011 0.000 0.994 118 I CA -0.558 60.667 61.300 -0.125 0.000 1.191 118 I CB 1.982 39.883 38.000 -0.164 0.000 1.343 118 I HN 0.499 nan 8.210 nan 0.000 0.458 119 S N 6.285 121.943 115.700 -0.069 0.000 2.437 119 S HA 0.683 5.153 4.470 -0.001 0.000 0.305 119 S C -0.967 173.707 174.600 0.123 0.000 1.109 119 S CA -0.573 57.672 58.200 0.074 0.000 1.099 119 S CB 0.932 64.225 63.200 0.154 0.000 1.004 119 S HN 0.534 nan 8.310 nan 0.000 0.475 120 Y N -0.173 120.145 120.300 0.031 0.000 2.638 120 Y HA 0.848 5.397 4.550 -0.002 0.000 0.335 120 Y C -1.520 174.410 175.900 0.049 0.000 1.155 120 Y CA -1.197 56.924 58.100 0.035 0.000 1.046 120 Y CB 1.205 39.589 38.460 -0.126 0.000 1.303 120 Y HN 0.454 nan 8.280 nan 0.000 0.460 121 D N -0.383 120.047 120.400 0.051 0.000 2.655 121 D HA 0.346 4.985 4.640 -0.001 0.000 0.229 121 D C -1.864 174.404 176.300 -0.053 0.000 1.229 121 D CA -0.482 53.485 54.000 -0.056 0.000 0.807 121 D CB 1.858 42.627 40.800 -0.050 0.000 1.514 121 D HN 0.823 nan 8.370 nan 0.000 0.444 122 H N 0.236 119.399 119.070 0.154 0.000 2.499 122 H HA 0.348 4.903 4.556 -0.001 0.000 0.340 122 H C -0.556 174.821 175.328 0.083 0.000 1.148 122 H CA -0.679 55.448 56.048 0.131 0.000 1.215 122 H CB 1.426 31.260 29.762 0.119 0.000 1.529 122 H HN 0.099 nan 8.280 nan 0.000 0.510 123 D N 0.855 121.374 120.400 0.199 0.000 2.316 123 D HA -0.012 4.627 4.640 -0.001 0.000 0.245 123 D C 0.896 177.261 176.300 0.108 0.000 1.171 123 D CA -0.057 54.017 54.000 0.123 0.000 0.856 123 D CB 0.955 41.813 40.800 0.097 0.000 1.090 123 D HN 0.657 nan 8.370 nan 0.000 0.476 124 S N 2.667 118.415 115.700 0.080 0.000 2.442 124 S HA -0.159 4.311 4.470 -0.001 0.000 0.236 124 S C 0.920 175.545 174.600 0.041 0.000 1.007 124 S CA 0.743 58.976 58.200 0.055 0.000 0.965 124 S CB 0.149 63.373 63.200 0.041 0.000 0.773 124 S HN 0.485 nan 8.310 nan 0.000 0.504 125 D N 0.913 121.339 120.400 0.043 0.000 2.354 125 D HA 0.284 4.923 4.640 -0.001 0.000 0.209 125 D C 0.314 176.634 176.300 0.033 0.000 1.015 125 D CA 0.212 54.231 54.000 0.033 0.000 0.867 125 D CB 0.167 40.986 40.800 0.031 0.000 0.933 125 D HN 0.471 nan 8.370 nan 0.000 0.520 126 I N 1.552 122.148 120.570 0.044 0.000 2.353 126 I HA 0.057 4.226 4.170 -0.001 0.000 0.293 126 I C 1.524 177.661 176.117 0.032 0.000 0.992 126 I CA -0.360 60.965 61.300 0.042 0.000 1.268 126 I CB 1.679 39.713 38.000 0.057 0.000 1.387 126 I HN -0.251 nan 8.210 nan 0.000 0.478 127 E N 3.786 123.998 120.200 0.020 0.000 2.046 127 E HA -0.127 4.223 4.350 -0.001 0.000 0.190 127 E C 0.616 177.217 176.600 0.002 0.000 0.982 127 E CA 0.552 56.956 56.400 0.008 0.000 0.800 127 E CB 0.114 29.817 29.700 0.005 0.000 0.756 127 E HN 0.613 nan 8.360 nan 0.000 0.449 128 E N 1.685 121.891 120.200 0.009 0.000 2.481 128 E HA -0.073 4.276 4.350 -0.001 0.000 0.263 128 E C -0.363 176.242 176.600 0.008 0.000 0.992 128 E CA 0.607 57.010 56.400 0.006 0.000 0.938 128 E CB 0.437 30.147 29.700 0.016 0.000 0.933 128 E HN -0.118 nan 8.360 nan 0.000 0.453 129 K N 4.210 124.596 120.400 -0.023 0.000 2.764 129 K HA 0.199 4.518 4.320 -0.001 0.000 0.239 129 K C -1.696 174.864 176.600 -0.067 0.000 1.048 129 K CA -0.523 55.719 56.287 -0.076 0.000 1.057 129 K CB 1.152 33.525 32.500 -0.212 0.000 1.251 129 K HN 0.297 nan 8.250 nan 0.000 0.524 130 V N 3.450 123.375 119.914 0.018 0.000 2.488 130 V HA 0.149 4.268 4.120 -0.001 0.000 0.277 130 V C 0.664 176.736 176.094 -0.035 0.000 1.046 130 V CA -0.185 62.084 62.300 -0.052 0.000 0.986 130 V CB 1.123 32.883 31.823 -0.104 0.000 0.989 130 V HN 0.813 nan 8.190 nan 0.000 0.475 131 T N 3.994 118.468 114.554 -0.133 0.000 2.922 131 T HA 0.388 4.737 4.350 -0.001 0.000 0.285 131 T C -1.367 173.128 174.700 -0.341 0.000 1.005 131 T CA -1.918 60.082 62.100 -0.167 0.000 1.061 131 T CB 1.799 70.585 68.868 -0.136 0.000 1.007 131 T HN 0.505 nan 8.240 nan 0.000 0.502 132 P HA -0.018 nan 4.420 nan 0.000 0.223 132 P C 1.389 178.129 177.300 -0.934 0.000 1.151 132 P CA 0.718 63.359 63.100 -0.764 0.000 0.787 132 P CB -0.226 30.910 31.700 -0.940 0.000 0.788 133 T N 0.427 114.635 114.554 -0.577 0.000 2.720 133 T HA -0.117 4.233 4.350 -0.001 0.000 0.268 133 T C 1.832 176.355 174.700 -0.295 0.000 1.037 133 T CA 1.356 63.236 62.100 -0.366 0.000 1.144 133 T CB -0.233 68.597 68.868 -0.063 0.000 0.864 133 T HN 0.182 nan 8.240 nan 0.000 0.444 134 K N 0.883 121.127 120.400 -0.260 0.000 2.031 134 K HA -0.035 4.284 4.320 -0.001 0.000 0.205 134 K C 2.831 179.297 176.600 -0.224 0.000 1.049 134 K CA 1.730 57.900 56.287 -0.195 0.000 0.939 134 K CB -0.997 31.402 32.500 -0.168 0.000 0.717 134 K HN 0.568 nan 8.250 nan 0.000 0.438 135 T N -0.143 114.213 114.554 -0.330 0.000 2.867 135 T HA -0.119 4.230 4.350 -0.001 0.000 0.268 135 T C 2.237 176.836 174.700 -0.168 0.000 1.057 135 T CA 1.730 63.656 62.100 -0.291 0.000 1.136 135 T CB -0.367 68.163 68.868 -0.563 0.000 0.874 135 T HN 0.212 nan 8.240 nan 0.000 0.466 136 S N 1.684 117.208 115.700 -0.293 0.000 2.399 136 S HA -0.211 4.258 4.470 -0.001 0.000 0.231 136 S C 2.223 176.789 174.600 -0.057 0.000 1.022 136 S CA 1.026 59.107 58.200 -0.199 0.000 0.983 136 S CB -0.744 62.223 63.200 -0.388 0.000 0.803 136 S HN 0.666 nan 8.310 nan 0.000 0.480 137 Q N 0.931 120.688 119.800 -0.071 0.000 2.124 137 Q HA -0.027 4.312 4.340 -0.001 0.000 0.202 137 Q C 2.460 178.471 176.000 0.019 0.000 0.977 137 Q CA 1.589 57.386 55.803 -0.011 0.000 0.850 137 Q CB -0.312 28.410 28.738 -0.027 0.000 0.901 137 Q HN 0.625 nan 8.270 nan 0.000 0.429 138 S N 0.086 115.792 115.700 0.010 0.000 2.368 138 S HA -0.125 4.345 4.470 -0.001 0.000 0.225 138 S C 2.029 176.691 174.600 0.102 0.000 1.030 138 S CA 1.536 59.758 58.200 0.037 0.000 0.999 138 S CB -0.261 62.949 63.200 0.018 0.000 0.844 138 S HN 0.417 nan 8.310 nan 0.000 0.459 139 T N 2.735 117.363 114.554 0.124 0.000 2.777 139 T HA 0.072 4.421 4.350 -0.001 0.000 0.266 139 T C 1.751 176.601 174.700 0.249 0.000 1.040 139 T CA 0.886 63.122 62.100 0.226 0.000 1.141 139 T CB -0.370 68.602 68.868 0.173 0.000 0.868 139 T HN 0.244 nan 8.240 nan 0.000 0.444 140 L N 0.618 121.935 121.223 0.157 0.000 2.141 140 L HA -0.033 4.306 4.340 -0.001 0.000 0.209 140 L C 2.639 179.581 176.870 0.120 0.000 1.094 140 L CA 1.082 56.003 54.840 0.134 0.000 0.763 140 L CB -0.544 41.575 42.059 0.100 0.000 0.908 140 L HN 0.321 nan 8.230 nan 0.000 0.437 141 M N -0.846 118.825 119.600 0.118 0.000 2.086 141 M HA -0.308 4.171 4.480 -0.001 0.000 0.261 141 M C 2.450 178.843 176.300 0.156 0.000 1.067 141 M CA 1.961 57.326 55.300 0.109 0.000 1.116 141 M CB -0.400 32.252 32.600 0.088 0.000 1.348 141 M HN 0.216 nan 8.290 nan 0.000 0.407 142 Y N 1.137 121.471 120.300 0.056 0.000 2.081 142 Y HA -0.314 4.237 4.550 0.002 0.000 0.280 142 Y C 1.877 177.810 175.900 0.056 0.000 1.163 142 Y CA 2.087 60.217 58.100 0.051 0.000 1.135 142 Y CB -0.229 38.267 38.460 0.061 0.000 0.970 142 Y HN 0.265 nan 8.280 nan 0.000 0.498 143 L N -0.030 121.155 121.223 -0.063 0.000 2.083 143 L HA -0.231 4.108 4.340 -0.001 0.000 0.209 143 L C 2.687 179.505 176.870 -0.086 0.000 1.083 143 L CA 1.077 55.815 54.840 -0.169 0.000 0.752 143 L CB -0.582 41.482 42.059 0.009 0.000 0.899 143 L HN 0.221 nan 8.230 nan 0.000 0.433 144 R N -0.021 120.477 120.500 -0.004 0.000 2.096 144 R HA -0.085 4.254 4.340 -0.001 0.000 0.235 144 R C 2.364 178.674 176.300 0.017 0.000 1.127 144 R CA 0.941 57.051 56.100 0.016 0.000 0.968 144 R CB -0.370 29.954 30.300 0.039 0.000 0.861 144 R HN 0.327 nan 8.270 nan 0.000 0.440 145 R N 0.777 121.291 120.500 0.023 0.000 2.092 145 R HA 0.020 4.359 4.340 -0.001 0.000 0.231 145 R C 2.415 178.733 176.300 0.030 0.000 1.119 145 R CA 0.701 56.831 56.100 0.049 0.000 0.970 145 R CB -0.800 29.555 30.300 0.090 0.000 0.864 145 R HN 0.266 nan 8.270 nan 0.000 0.440 146 L N 0.674 121.848 121.223 -0.081 0.000 2.046 146 L HA -0.179 4.161 4.340 -0.001 0.000 0.208 146 L C 2.606 179.497 176.870 0.035 0.000 1.077 146 L CA 1.509 56.305 54.840 -0.074 0.000 0.747 146 L CB -0.490 41.411 42.059 -0.263 0.000 0.896 146 L HN 0.286 nan 8.230 nan 0.000 0.432 147 E N 0.483 120.683 120.200 0.001 0.000 2.058 147 E HA -0.303 4.046 4.350 -0.001 0.000 0.194 147 E C 2.381 179.009 176.600 0.047 0.000 0.997 147 E CA 1.451 57.864 56.400 0.021 0.000 0.801 147 E CB -0.023 29.683 29.700 0.011 0.000 0.746 147 E HN 0.285 nan 8.360 nan 0.000 0.450 148 R N -0.574 119.963 120.500 0.062 0.000 2.073 148 R HA -0.209 4.130 4.340 -0.001 0.000 0.234 148 R C 2.415 178.772 176.300 0.095 0.000 1.134 148 R CA 1.696 57.837 56.100 0.069 0.000 0.952 148 R CB -0.555 29.790 30.300 0.075 0.000 0.850 148 R HN 0.317 nan 8.270 nan 0.000 0.433 149 Y N 1.024 121.324 120.300 0.001 0.000 2.207 149 Y HA -0.162 4.387 4.550 -0.002 0.000 0.287 149 Y C 1.642 177.541 175.900 -0.002 0.000 1.156 149 Y CA 1.692 59.794 58.100 0.004 0.000 1.182 149 Y CB -0.034 38.431 38.460 0.007 0.000 0.979 149 Y HN 0.074 nan 8.280 nan 0.000 0.521 150 L N -0.980 120.268 121.223 0.042 0.000 2.592 150 L HA 0.023 4.362 4.340 -0.001 0.000 0.227 150 L C 1.975 178.818 176.870 -0.044 0.000 1.127 150 L CA 0.326 55.147 54.840 -0.032 0.000 0.884 150 L CB -0.153 41.936 42.059 0.051 0.000 1.065 150 L HN 0.084 nan 8.230 nan 0.000 0.457 151 S N 0.817 116.497 115.700 -0.033 0.000 2.412 151 S HA 0.027 4.496 4.470 -0.001 0.000 0.223 151 S C 1.330 175.902 174.600 -0.046 0.000 1.048 151 S CA 1.117 59.301 58.200 -0.027 0.000 0.954 151 S CB 0.155 63.352 63.200 -0.006 0.000 0.840 151 S HN 0.679 nan 8.310 nan 0.000 0.503 152 N N -0.760 117.903 118.700 -0.062 0.000 1.848 152 N HA 0.159 4.898 4.740 -0.001 0.000 0.236 152 N C 0.320 175.777 175.510 -0.088 0.000 1.427 152 N CA 0.636 53.643 53.050 -0.071 0.000 0.732 152 N CB 0.222 38.687 38.487 -0.038 0.000 1.067 152 N HN 0.453 nan 8.380 nan 0.000 0.540 153 G N 0.000 108.753 108.800 -0.079 0.000 5.446 153 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 153 G CA 0.000 45.073 45.100 -0.044 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925