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 1wx5_1_C DATA FIRST_RESID 2 DATA SEQUENCE TVRKNQATLT ADEKRRFVAA VLELKRSGRY DEFVRTHNEF IMSDTDSGER DATA SEQUENCE TGHRSPSFLP WHRRFLLDFE QALQSVDSSV TLPYWDWSAD RTVRASLWAP DATA SEQUENCE DFLGGTGRST DGRVMDGPFA ASTGNWPINV RVDSRTYLRR SLGGSVAELP DATA SEQUENCE TRAEVESVLA ISAYDLPPYN SASEGFRNHL EGWRGVNLHN RVHVWVGGQM DATA SEQUENCE ATGVSPNDPV FWLHHAYVDK LWAEWQRRHP DSAYVPTGGT PDVVDLNETM DATA SEQUENCE KPWNTVRPAD LLDHTAYYTF DAL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.746 174.700 0.076 0.000 1.109 2 T CA 0.000 62.134 62.100 0.057 0.000 1.349 2 T CB 0.000 68.914 68.868 0.076 0.000 0.612 3 V N 5.307 125.258 119.914 0.062 0.000 2.472 3 V HA 0.640 4.758 4.120 -0.004 0.000 0.290 3 V C 0.576 176.705 176.094 0.058 0.000 1.037 3 V CA -1.017 61.327 62.300 0.074 0.000 0.908 3 V CB 1.640 33.516 31.823 0.088 0.000 0.985 3 V HN 0.663 nan 8.190 nan 0.000 0.454 4 R N 3.476 124.000 120.500 0.039 0.000 2.254 4 R HA 0.510 4.848 4.340 -0.004 0.000 0.318 4 R C -0.528 175.930 176.300 0.264 0.000 1.031 4 R CA -0.523 55.622 56.100 0.075 0.000 0.905 4 R CB 1.357 31.612 30.300 -0.075 0.000 1.050 4 R HN 0.647 nan 8.270 nan 0.000 0.456 5 K N 1.513 121.977 120.400 0.107 0.000 2.221 5 K HA 0.202 4.520 4.320 -0.004 0.000 0.243 5 K C -0.129 176.144 176.600 -0.544 0.000 0.968 5 K CA -1.043 55.220 56.287 -0.041 0.000 0.846 5 K CB 1.266 33.738 32.500 -0.046 0.000 1.141 5 K HN 0.330 nan 8.250 nan 0.000 0.434 6 N N 2.212 120.472 118.700 -0.733 0.000 2.468 6 N HA -0.080 4.657 4.740 -0.004 0.000 0.265 6 N C 0.767 176.027 175.510 -0.417 0.000 1.199 6 N CA 0.439 52.925 53.050 -0.940 0.000 0.928 6 N CB 1.230 39.471 38.487 -0.411 0.000 1.059 6 N HN 0.528 nan 8.380 nan 0.000 0.467 7 Q N 3.722 123.317 119.800 -0.342 0.000 2.308 7 Q HA -0.131 4.207 4.340 -0.004 0.000 0.209 7 Q C 1.369 177.347 176.000 -0.036 0.000 0.985 7 Q CA 2.130 57.853 55.803 -0.132 0.000 0.881 7 Q CB -0.384 28.206 28.738 -0.246 0.000 0.917 7 Q HN 0.561 nan 8.270 nan 0.000 0.443 8 A N 0.660 123.427 122.820 -0.088 0.000 2.119 8 A HA -0.043 4.275 4.320 -0.004 0.000 0.217 8 A C 2.122 179.688 177.584 -0.030 0.000 1.153 8 A CA 1.307 53.320 52.037 -0.039 0.000 0.692 8 A CB -0.674 18.304 19.000 -0.038 0.000 0.799 8 A HN 0.598 nan 8.150 nan 0.000 0.458 9 T N -2.422 112.098 114.554 -0.057 0.000 3.086 9 T HA 0.361 4.709 4.350 -0.004 0.000 0.250 9 T C 0.396 175.066 174.700 -0.051 0.000 1.074 9 T CA -0.313 61.761 62.100 -0.045 0.000 0.988 9 T CB -0.412 68.430 68.868 -0.043 0.000 0.988 9 T HN 0.158 nan 8.240 nan 0.000 0.530 10 L N 3.913 125.099 121.223 -0.062 0.000 2.410 10 L HA 0.267 4.605 4.340 -0.004 0.000 0.273 10 L C 1.335 178.142 176.870 -0.106 0.000 1.152 10 L CA -0.294 54.486 54.840 -0.101 0.000 0.855 10 L CB 0.709 42.664 42.059 -0.172 0.000 1.129 10 L HN 0.466 nan 8.230 nan 0.000 0.463 11 T N -0.002 114.496 114.554 -0.094 0.000 2.766 11 T HA 0.243 4.590 4.350 -0.004 0.000 0.295 11 T C 1.225 175.856 174.700 -0.114 0.000 1.024 11 T CA -0.059 61.992 62.100 -0.080 0.000 1.018 11 T CB 1.295 70.129 68.868 -0.058 0.000 1.002 11 T HN 0.640 nan 8.240 nan 0.000 0.532 12 A N 0.061 122.827 122.820 -0.091 0.000 2.067 12 A HA 0.013 4.331 4.320 -0.004 0.000 0.219 12 A C 1.988 179.513 177.584 -0.099 0.000 1.158 12 A CA 1.645 53.621 52.037 -0.101 0.000 0.661 12 A CB -1.076 17.884 19.000 -0.068 0.000 0.801 12 A HN 0.976 nan 8.150 nan 0.000 0.452 13 D N -0.307 120.047 120.400 -0.077 0.000 2.103 13 D HA -0.112 4.526 4.640 -0.004 0.000 0.199 13 D C 1.937 178.195 176.300 -0.071 0.000 0.978 13 D CA 1.512 55.475 54.000 -0.062 0.000 0.829 13 D CB -0.112 40.661 40.800 -0.044 0.000 0.981 13 D HN 0.577 nan 8.370 nan 0.000 0.464 14 E N 0.131 120.280 120.200 -0.085 0.000 2.031 14 E HA -0.166 4.182 4.350 -0.004 0.000 0.193 14 E C 2.137 178.659 176.600 -0.129 0.000 0.994 14 E CA 0.901 57.251 56.400 -0.085 0.000 0.800 14 E CB 0.018 29.660 29.700 -0.096 0.000 0.752 14 E HN 0.267 nan 8.360 nan 0.000 0.447 15 K N 0.535 120.775 120.400 -0.267 0.000 2.152 15 K HA -0.181 4.136 4.320 -0.004 0.000 0.206 15 K C 2.236 178.714 176.600 -0.203 0.000 1.048 15 K CA 0.854 56.866 56.287 -0.459 0.000 0.933 15 K CB -0.143 31.974 32.500 -0.640 0.000 0.721 15 K HN 0.035 nan 8.250 nan 0.000 0.447 16 R N 1.228 121.653 120.500 -0.126 0.000 2.062 16 R HA -0.037 4.300 4.340 -0.004 0.000 0.229 16 R C 2.270 178.553 176.300 -0.028 0.000 1.128 16 R CA 1.032 57.090 56.100 -0.070 0.000 0.960 16 R CB 0.086 30.348 30.300 -0.064 0.000 0.855 16 R HN 0.113 nan 8.270 nan 0.000 0.432 17 R N -0.604 119.888 120.500 -0.013 0.000 2.096 17 R HA -0.151 4.186 4.340 -0.004 0.000 0.235 17 R C 2.168 178.496 176.300 0.047 0.000 1.127 17 R CA 1.511 57.615 56.100 0.007 0.000 0.968 17 R CB -0.370 29.934 30.300 0.006 0.000 0.861 17 R HN 0.257 nan 8.270 nan 0.000 0.440 18 F N 0.988 120.899 119.950 -0.064 0.000 2.163 18 F HA -0.126 4.398 4.527 -0.004 0.000 0.297 18 F C 2.069 177.897 175.800 0.046 0.000 1.094 18 F CA 0.953 58.945 58.000 -0.014 0.000 1.290 18 F CB -0.191 38.811 39.000 0.002 0.000 1.017 18 F HN -0.308 nan 8.300 nan 0.000 0.483 19 V N 0.784 120.799 119.914 0.168 0.000 2.332 19 V HA -0.327 3.791 4.120 -0.004 0.000 0.248 19 V C 2.707 178.769 176.094 -0.054 0.000 1.055 19 V CA 1.879 64.232 62.300 0.089 0.000 1.038 19 V CB -1.403 30.445 31.823 0.041 0.000 0.651 19 V HN 0.525 nan 8.190 nan 0.000 0.450 20 A N -0.219 122.567 122.820 -0.057 0.000 1.854 20 A HA -0.041 4.277 4.320 -0.004 0.000 0.214 20 A C 2.452 179.996 177.584 -0.068 0.000 1.192 20 A CA 1.832 53.836 52.037 -0.055 0.000 0.611 20 A CB -0.932 18.043 19.000 -0.042 0.000 0.832 20 A HN 0.560 nan 8.150 nan 0.000 0.442 21 A N -0.531 122.223 122.820 -0.110 0.000 1.948 21 A HA -0.068 4.249 4.320 -0.004 0.000 0.220 21 A C 2.254 179.738 177.584 -0.166 0.000 1.177 21 A CA 2.056 54.008 52.037 -0.141 0.000 0.636 21 A CB -0.964 17.927 19.000 -0.181 0.000 0.815 21 A HN 0.391 nan 8.150 nan 0.000 0.449 22 V N -0.077 119.696 119.914 -0.234 0.000 2.270 22 V HA -0.215 3.902 4.120 -0.004 0.000 0.245 22 V C 2.490 178.659 176.094 0.126 0.000 1.043 22 V CA 1.765 63.992 62.300 -0.122 0.000 1.014 22 V CB -0.698 31.001 31.823 -0.206 0.000 0.645 22 V HN 0.584 nan 8.190 nan 0.000 0.447 23 L N 0.145 121.464 121.223 0.161 0.000 2.263 23 L HA -0.225 4.113 4.340 -0.004 0.000 0.216 23 L C 2.591 179.559 176.870 0.164 0.000 1.111 23 L CA 1.723 56.714 54.840 0.253 0.000 0.773 23 L CB -0.433 41.687 42.059 0.103 0.000 0.906 23 L HN 0.470 nan 8.230 nan 0.000 0.439 24 E N 0.783 121.032 120.200 0.082 0.000 2.028 24 E HA -0.170 4.178 4.350 -0.004 0.000 0.190 24 E C 2.209 178.859 176.600 0.083 0.000 0.984 24 E CA 1.171 57.606 56.400 0.057 0.000 0.800 24 E CB -0.290 29.418 29.700 0.014 0.000 0.758 24 E HN 0.340 nan 8.360 nan 0.000 0.448 25 L N 0.331 121.613 121.223 0.099 0.000 2.043 25 L HA -0.236 4.102 4.340 -0.004 0.000 0.212 25 L C 2.529 179.531 176.870 0.220 0.000 1.075 25 L CA 1.672 56.614 54.840 0.171 0.000 0.752 25 L CB -0.624 41.586 42.059 0.251 0.000 0.891 25 L HN 0.155 nan 8.230 nan 0.000 0.432 26 K N 0.435 120.946 120.400 0.186 0.000 2.057 26 K HA -0.180 4.138 4.320 -0.004 0.000 0.207 26 K C 2.220 178.853 176.600 0.054 0.000 1.049 26 K CA 1.351 57.673 56.287 0.059 0.000 0.931 26 K CB -0.222 32.222 32.500 -0.093 0.000 0.714 26 K HN 0.057 nan 8.250 nan 0.000 0.440 27 R N 0.128 120.674 120.500 0.077 0.000 2.070 27 R HA -0.128 4.209 4.340 -0.004 0.000 0.233 27 R C 2.318 178.647 176.300 0.049 0.000 1.137 27 R CA 2.054 58.188 56.100 0.056 0.000 0.945 27 R CB -0.567 29.767 30.300 0.057 0.000 0.845 27 R HN 0.444 nan 8.270 nan 0.000 0.430 28 S N -1.369 114.365 115.700 0.056 0.000 2.370 28 S HA -0.072 4.395 4.470 -0.004 0.000 0.226 28 S C 1.493 176.121 174.600 0.046 0.000 1.033 28 S CA 1.634 59.861 58.200 0.046 0.000 1.011 28 S CB -0.163 63.064 63.200 0.046 0.000 0.852 28 S HN 0.657 nan 8.310 nan 0.000 0.457 29 G N 0.583 109.424 108.800 0.069 0.000 2.205 29 G HA2 -0.170 3.788 3.960 -0.004 0.000 0.180 29 G HA3 -0.170 3.788 3.960 -0.004 0.000 0.180 29 G C 0.825 175.768 174.900 0.072 0.000 1.004 29 G CA 0.136 45.273 45.100 0.062 0.000 0.670 29 G HN 0.508 nan 8.290 nan 0.000 0.496 30 R N -0.988 119.570 120.500 0.097 0.000 2.193 30 R HA 0.184 4.521 4.340 -0.004 0.000 0.213 30 R C 1.996 178.400 176.300 0.173 0.000 1.055 30 R CA 0.995 57.135 56.100 0.068 0.000 0.995 30 R CB -0.198 30.144 30.300 0.071 0.000 0.893 30 R HN 0.485 nan 8.270 nan 0.000 0.459 31 Y N 1.967 122.386 120.300 0.198 0.000 2.163 31 Y HA -0.212 4.336 4.550 -0.004 0.000 0.288 31 Y C 1.678 177.751 175.900 0.288 0.000 1.136 31 Y CA 1.655 59.965 58.100 0.350 0.000 1.147 31 Y CB 0.100 38.698 38.460 0.231 0.000 0.987 31 Y HN -0.016 nan 8.280 nan 0.000 0.509 32 D N 0.093 120.618 120.400 0.209 0.000 2.263 32 D HA -0.166 4.472 4.640 -0.004 0.000 0.208 32 D C 1.874 178.214 176.300 0.067 0.000 0.971 32 D CA 1.198 55.265 54.000 0.112 0.000 0.867 32 D CB -0.173 40.673 40.800 0.077 0.000 0.929 32 D HN 0.543 nan 8.370 nan 0.000 0.492 33 E N -0.408 119.805 120.200 0.021 0.000 2.058 33 E HA -0.155 4.193 4.350 -0.004 0.000 0.194 33 E C 1.889 178.489 176.600 -0.000 0.000 0.997 33 E CA 0.780 57.148 56.400 -0.054 0.000 0.801 33 E CB -0.122 29.456 29.700 -0.205 0.000 0.746 33 E HN 0.279 nan 8.360 nan 0.000 0.450 34 F N -0.262 119.741 119.950 0.089 0.000 2.161 34 F HA -0.234 4.290 4.527 -0.004 0.000 0.300 34 F C 2.194 178.153 175.800 0.266 0.000 1.089 34 F CA 0.620 58.751 58.000 0.218 0.000 1.282 34 F CB -0.101 38.934 39.000 0.058 0.000 1.010 34 F HN -0.031 nan 8.300 nan 0.000 0.485 35 V N -0.197 119.864 119.914 0.246 0.000 2.358 35 V HA -0.259 3.859 4.120 -0.004 0.000 0.246 35 V C 2.268 178.473 176.094 0.185 0.000 1.047 35 V CA 1.694 64.086 62.300 0.154 0.000 1.035 35 V CB -0.661 31.214 31.823 0.087 0.000 0.658 35 V HN 0.225 nan 8.190 nan 0.000 0.452 36 R N -0.001 120.590 120.500 0.152 0.000 2.083 36 R HA -0.151 4.187 4.340 -0.004 0.000 0.237 36 R C 2.496 178.893 176.300 0.162 0.000 1.137 36 R CA 2.096 58.268 56.100 0.121 0.000 0.951 36 R CB -0.749 29.597 30.300 0.077 0.000 0.851 36 R HN 0.539 nan 8.270 nan 0.000 0.434 37 T N -0.185 114.502 114.554 0.222 0.000 2.652 37 T HA -0.230 4.118 4.350 -0.004 0.000 0.267 37 T C 1.697 176.564 174.700 0.279 0.000 1.039 37 T CA 1.427 63.687 62.100 0.266 0.000 1.153 37 T CB -0.503 68.560 68.868 0.325 0.000 0.863 37 T HN 0.405 nan 8.240 nan 0.000 0.428 38 H N 1.278 120.424 119.070 0.126 0.000 2.387 38 H HA -0.060 4.494 4.556 -0.004 0.000 0.299 38 H C 2.382 177.781 175.328 0.119 0.000 1.099 38 H CA 1.353 57.420 56.048 0.032 0.000 1.315 38 H CB -0.264 29.484 29.762 -0.024 0.000 1.380 38 H HN 0.290 nan 8.280 nan 0.000 0.513 39 N N 0.914 119.703 118.700 0.149 0.000 2.309 39 N HA -0.129 4.608 4.740 -0.004 0.000 0.182 39 N C 1.627 177.151 175.510 0.022 0.000 1.018 39 N CA 0.734 53.829 53.050 0.075 0.000 0.876 39 N CB 0.071 38.615 38.487 0.094 0.000 0.972 39 N HN 0.535 nan 8.380 nan 0.000 0.434 40 E N -0.571 119.666 120.200 0.062 0.000 2.028 40 E HA -0.107 4.241 4.350 -0.004 0.000 0.191 40 E C 1.699 178.232 176.600 -0.111 0.000 0.988 40 E CA 1.295 57.685 56.400 -0.017 0.000 0.799 40 E CB -0.110 29.595 29.700 0.009 0.000 0.755 40 E HN 0.322 nan 8.360 nan 0.000 0.447 41 F N 0.482 120.317 119.950 -0.191 0.000 2.113 41 F HA -0.146 4.379 4.527 -0.004 0.000 0.297 41 F C 2.366 178.038 175.800 -0.212 0.000 1.103 41 F CA 0.816 58.656 58.000 -0.267 0.000 1.248 41 F CB -0.221 38.463 39.000 -0.526 0.000 0.999 41 F HN 0.042 nan 8.300 nan 0.000 0.475 42 I N -0.181 120.362 120.570 -0.044 0.000 2.194 42 I HA -0.367 3.800 4.170 -0.004 0.000 0.246 42 I C 2.267 178.316 176.117 -0.113 0.000 1.093 42 I CA 1.426 62.646 61.300 -0.133 0.000 1.355 42 I CB -0.098 37.744 38.000 -0.263 0.000 1.046 42 I HN 0.137 nan 8.210 nan 0.000 0.413 43 M N -0.453 119.091 119.600 -0.093 0.000 2.319 43 M HA -0.094 4.384 4.480 -0.004 0.000 0.265 43 M C 2.339 178.576 176.300 -0.104 0.000 1.068 43 M CA 1.649 56.897 55.300 -0.087 0.000 1.118 43 M CB -0.523 32.035 32.600 -0.070 0.000 1.395 43 M HN 0.470 nan 8.290 nan 0.000 0.435 44 S N -1.654 113.965 115.700 -0.135 0.000 2.503 44 S HA 0.033 4.501 4.470 -0.004 0.000 0.215 44 S C 0.380 174.900 174.600 -0.133 0.000 1.003 44 S CA -0.248 57.858 58.200 -0.156 0.000 0.910 44 S CB -0.111 62.945 63.200 -0.240 0.000 0.790 44 S HN 0.206 nan 8.310 nan 0.000 0.514 45 D N 3.808 124.148 120.400 -0.100 0.000 2.348 45 D HA 0.272 4.909 4.640 -0.004 0.000 0.259 45 D C 0.250 176.495 176.300 -0.092 0.000 1.296 45 D CA 0.543 54.503 54.000 -0.066 0.000 0.931 45 D CB 0.988 41.795 40.800 0.013 0.000 1.067 45 D HN 0.575 nan 8.370 nan 0.000 0.503 46 T N -1.286 113.209 114.554 -0.099 0.000 2.912 46 T HA 0.260 4.607 4.350 -0.004 0.000 0.288 46 T C 0.925 175.549 174.700 -0.126 0.000 1.030 46 T CA -0.902 61.124 62.100 -0.123 0.000 1.020 46 T CB 2.143 70.946 68.868 -0.108 0.000 1.056 46 T HN 0.017 nan 8.240 nan 0.000 0.480 47 D N 1.064 121.365 120.400 -0.166 0.000 2.144 47 D HA -0.097 4.540 4.640 -0.004 0.000 0.199 47 D C 2.081 178.321 176.300 -0.101 0.000 0.984 47 D CA 1.683 55.587 54.000 -0.159 0.000 0.834 47 D CB 0.086 40.761 40.800 -0.208 0.000 0.955 47 D HN 0.709 nan 8.370 nan 0.000 0.465 48 S N -0.172 115.472 115.700 -0.092 0.000 2.458 48 S HA 0.153 4.620 4.470 -0.004 0.000 0.223 48 S C 1.353 175.922 174.600 -0.051 0.000 1.019 48 S CA 0.218 58.379 58.200 -0.065 0.000 0.937 48 S CB 0.354 63.516 63.200 -0.065 0.000 0.788 48 S HN 0.196 nan 8.310 nan 0.000 0.511 49 G N 1.144 109.908 108.800 -0.059 0.000 2.630 49 G HA2 0.431 4.389 3.960 -0.004 0.000 0.223 49 G HA3 0.431 4.389 3.960 -0.004 0.000 0.223 49 G C -0.731 174.145 174.900 -0.040 0.000 1.434 49 G CA -0.685 44.385 45.100 -0.050 0.000 1.057 49 G HN 0.350 nan 8.290 nan 0.000 0.570 50 E N 0.042 120.217 120.200 -0.043 0.000 2.313 50 E HA 0.375 4.723 4.350 -0.004 0.000 0.276 50 E C -0.431 176.150 176.600 -0.032 0.000 1.031 50 E CA -0.293 56.090 56.400 -0.029 0.000 0.857 50 E CB 0.465 30.145 29.700 -0.034 0.000 1.040 50 E HN 0.393 nan 8.360 nan 0.000 0.408 51 R N 2.566 123.064 120.500 -0.002 0.000 2.532 51 R HA 0.387 4.725 4.340 -0.004 0.000 0.297 51 R C -0.288 176.039 176.300 0.045 0.000 0.984 51 R CA -0.687 55.417 56.100 0.007 0.000 0.884 51 R CB 1.774 32.077 30.300 0.004 0.000 1.182 51 R HN 0.436 nan 8.270 nan 0.000 0.442 52 T N -0.061 114.517 114.554 0.041 0.000 3.232 52 T HA 0.099 4.446 4.350 -0.004 0.000 0.259 52 T C 1.655 176.186 174.700 -0.280 0.000 0.987 52 T CA 0.514 62.638 62.100 0.040 0.000 1.096 52 T CB 0.087 69.093 68.868 0.229 0.000 1.131 52 T HN 0.659 nan 8.240 nan 0.000 0.445 53 G N 1.252 109.697 108.800 -0.591 0.000 2.403 53 G HA2 0.031 3.989 3.960 -0.004 0.000 0.216 53 G HA3 0.031 3.989 3.960 -0.004 0.000 0.216 53 G C 0.616 175.097 174.900 -0.699 0.000 1.154 53 G CA 0.530 44.788 45.100 -1.403 0.000 0.784 53 G HN 0.454 nan 8.290 nan 0.000 0.538 54 H N -1.545 117.507 119.070 -0.030 0.000 3.043 54 H HA 0.289 4.843 4.556 -0.004 0.000 0.302 54 H C 0.194 175.586 175.328 0.108 0.000 1.506 54 H CA -0.388 55.788 56.048 0.214 0.000 1.282 54 H CB 0.668 30.545 29.762 0.192 0.000 1.914 54 H HN 0.191 nan 8.280 nan 0.000 0.625 55 R N 0.686 121.332 120.500 0.244 0.000 3.121 55 R HA -0.166 4.172 4.340 -0.004 0.000 0.233 55 R C -1.051 175.256 176.300 0.013 0.000 0.884 55 R CA 0.901 57.029 56.100 0.046 0.000 0.600 55 R CB -2.042 28.120 30.300 -0.230 0.000 1.023 55 R HN 0.570 nan 8.270 nan 0.000 0.482 56 S N -2.894 112.854 115.700 0.081 0.000 2.567 56 S HA 0.474 4.941 4.470 -0.004 0.000 0.270 56 S C -2.309 172.368 174.600 0.130 0.000 1.152 56 S CA -1.207 57.051 58.200 0.097 0.000 0.835 56 S CB 2.551 65.810 63.200 0.097 0.000 1.115 56 S HN -0.072 nan 8.310 nan 0.000 0.459 57 P HA -0.176 nan 4.420 nan 0.000 0.217 57 P C 1.506 178.970 177.300 0.272 0.000 1.148 57 P CA 2.148 65.311 63.100 0.105 0.000 0.834 57 P CB -0.366 31.279 31.700 -0.093 0.000 0.783 58 S N -1.481 114.415 115.700 0.325 0.000 2.555 58 S HA -0.109 4.358 4.470 -0.004 0.000 0.230 58 S C 1.748 176.531 174.600 0.304 0.000 0.978 58 S CA -0.062 58.377 58.200 0.399 0.000 0.934 58 S CB -1.698 61.705 63.200 0.340 0.000 0.766 58 S HN 0.068 nan 8.310 nan 0.000 0.533 59 F N 2.332 122.337 119.950 0.092 0.000 2.154 59 F HA -0.078 4.447 4.527 -0.004 0.000 0.301 59 F C 1.676 177.552 175.800 0.127 0.000 1.087 59 F CA 1.398 59.431 58.000 0.054 0.000 1.274 59 F CB -0.339 38.642 39.000 -0.033 0.000 1.009 59 F HN 0.201 nan 8.300 nan 0.000 0.485 60 L N 0.892 121.996 121.223 -0.198 0.000 2.007 60 L HA -0.094 4.244 4.340 -0.004 0.000 0.205 60 L C -0.165 176.580 176.870 -0.208 0.000 1.073 60 L CA 1.411 55.954 54.840 -0.494 0.000 0.744 60 L CB -2.153 39.343 42.059 -0.939 0.000 0.898 60 L HN 0.128 nan 8.230 nan 0.000 0.435 61 P HA -0.238 nan 4.420 nan 0.000 0.216 61 P C 1.369 178.810 177.300 0.233 0.000 1.153 61 P CA 1.456 64.724 63.100 0.279 0.000 0.848 61 P CB -0.172 31.682 31.700 0.256 0.000 0.787 62 W N 1.191 122.530 121.300 0.065 0.000 2.298 62 W HA -0.262 4.396 4.660 -0.003 0.000 0.328 62 W C 2.566 179.139 176.519 0.089 0.000 1.259 62 W CA 2.300 59.704 57.345 0.098 0.000 1.251 62 W CB -1.421 28.024 29.460 -0.025 0.000 1.161 62 W HN 0.067 nan 8.180 nan 0.000 0.466 63 H N -0.954 118.349 119.070 0.389 0.000 2.457 63 H HA -0.164 4.389 4.556 -0.004 0.000 0.297 63 H C 2.224 177.682 175.328 0.217 0.000 1.092 63 H CA 2.139 58.370 56.048 0.304 0.000 1.309 63 H CB -0.227 29.554 29.762 0.031 0.000 1.382 63 H HN 0.164 nan 8.280 nan 0.000 0.535 64 R N 0.529 121.197 120.500 0.279 0.000 2.066 64 R HA -0.145 4.193 4.340 -0.004 0.000 0.232 64 R C 2.292 178.628 176.300 0.060 0.000 1.131 64 R CA 1.510 57.763 56.100 0.254 0.000 0.955 64 R CB 0.046 30.566 30.300 0.366 0.000 0.851 64 R HN 0.117 nan 8.270 nan 0.000 0.432 65 R N -0.072 120.346 120.500 -0.137 0.000 2.090 65 R HA -0.110 4.228 4.340 -0.004 0.000 0.228 65 R C 1.909 178.059 176.300 -0.249 0.000 1.110 65 R CA 1.515 57.360 56.100 -0.424 0.000 0.973 65 R CB -1.008 28.712 30.300 -0.966 0.000 0.869 65 R HN 0.303 nan 8.270 nan 0.000 0.440 66 F N 0.171 119.967 119.950 -0.258 0.000 2.171 66 F HA -0.077 4.447 4.527 -0.004 0.000 0.300 66 F C 1.520 177.427 175.800 0.178 0.000 1.090 66 F CA 1.177 59.166 58.000 -0.018 0.000 1.293 66 F CB -0.327 38.524 39.000 -0.248 0.000 1.013 66 F HN 0.098 nan 8.300 nan 0.000 0.486 67 L N -0.379 120.945 121.223 0.168 0.000 2.156 67 L HA -0.122 4.215 4.340 -0.004 0.000 0.208 67 L C 2.281 179.173 176.870 0.036 0.000 1.095 67 L CA 1.281 56.229 54.840 0.179 0.000 0.770 67 L CB -0.865 41.359 42.059 0.275 0.000 0.914 67 L HN 0.157 nan 8.230 nan 0.000 0.439 68 L N -0.949 120.270 121.223 -0.006 0.000 2.017 68 L HA -0.235 4.103 4.340 -0.004 0.000 0.208 68 L C 2.141 178.995 176.870 -0.027 0.000 1.073 68 L CA 1.190 56.013 54.840 -0.028 0.000 0.745 68 L CB -0.563 41.432 42.059 -0.106 0.000 0.894 68 L HN 0.250 nan 8.230 nan 0.000 0.432 69 D N -0.483 119.916 120.400 -0.002 0.000 2.133 69 D HA -0.258 4.380 4.640 -0.004 0.000 0.195 69 D C 1.857 178.224 176.300 0.112 0.000 0.997 69 D CA 1.360 55.441 54.000 0.135 0.000 0.840 69 D CB -0.270 40.745 40.800 0.357 0.000 0.947 69 D HN 0.221 nan 8.370 nan 0.000 0.452 70 F N 1.362 121.022 119.950 -0.484 0.000 2.163 70 F HA -0.057 4.467 4.527 -0.004 0.000 0.297 70 F C 2.282 177.795 175.800 -0.479 0.000 1.094 70 F CA 1.255 58.675 58.000 -0.967 0.000 1.290 70 F CB -0.100 37.854 39.000 -1.744 0.000 1.017 70 F HN -0.115 nan 8.300 nan 0.000 0.483 71 E N -0.112 119.909 120.200 -0.298 0.000 2.031 71 E HA -0.291 4.057 4.350 -0.004 0.000 0.193 71 E C 2.166 178.637 176.600 -0.215 0.000 0.994 71 E CA 1.751 58.005 56.400 -0.244 0.000 0.800 71 E CB -0.193 29.456 29.700 -0.084 0.000 0.752 71 E HN 0.545 nan 8.360 nan 0.000 0.447 72 Q N -0.262 119.471 119.800 -0.113 0.000 2.181 72 Q HA -0.146 4.191 4.340 -0.004 0.000 0.205 72 Q C 2.007 177.956 176.000 -0.084 0.000 0.980 72 Q CA 1.419 57.186 55.803 -0.060 0.000 0.862 72 Q CB -0.126 28.612 28.738 -0.000 0.000 0.905 72 Q HN 0.319 nan 8.270 nan 0.000 0.429 73 A N 0.115 122.866 122.820 -0.116 0.000 2.119 73 A HA -0.052 4.266 4.320 -0.004 0.000 0.217 73 A C 1.844 179.305 177.584 -0.205 0.000 1.153 73 A CA 0.744 52.728 52.037 -0.089 0.000 0.692 73 A CB -0.199 18.840 19.000 0.066 0.000 0.799 73 A HN 0.285 nan 8.150 nan 0.000 0.458 74 L N -1.494 119.524 121.223 -0.342 0.000 2.202 74 L HA -0.064 4.274 4.340 -0.004 0.000 0.205 74 L C 2.511 179.275 176.870 -0.177 0.000 1.083 74 L CA 0.645 55.284 54.840 -0.336 0.000 0.790 74 L CB -0.369 41.413 42.059 -0.462 0.000 0.942 74 L HN 0.424 nan 8.230 nan 0.000 0.452 75 Q N -0.383 119.336 119.800 -0.135 0.000 2.436 75 Q HA -0.109 4.229 4.340 -0.004 0.000 0.209 75 Q C 1.973 177.941 176.000 -0.053 0.000 0.965 75 Q CA 1.358 57.117 55.803 -0.072 0.000 0.910 75 Q CB 0.053 28.762 28.738 -0.048 0.000 0.980 75 Q HN 0.472 nan 8.270 nan 0.000 0.491 76 S N -1.376 114.288 115.700 -0.059 0.000 2.575 76 S HA 0.094 4.561 4.470 -0.004 0.000 0.215 76 S C 1.368 175.946 174.600 -0.037 0.000 0.966 76 S CA -0.155 58.023 58.200 -0.036 0.000 0.911 76 S CB 0.606 63.790 63.200 -0.027 0.000 0.780 76 S HN 0.090 nan 8.310 nan 0.000 0.514 77 V N 0.455 120.338 119.914 -0.052 0.000 3.371 77 V HA 0.348 4.465 4.120 -0.004 0.000 0.246 77 V C -0.412 175.657 176.094 -0.042 0.000 1.303 77 V CA 0.583 62.856 62.300 -0.046 0.000 1.156 77 V CB 0.833 32.620 31.823 -0.061 0.000 0.929 77 V HN 0.513 nan 8.190 nan 0.000 0.459 78 D N -0.891 119.480 120.400 -0.048 0.000 2.351 78 D HA 0.140 4.778 4.640 -0.004 0.000 0.235 78 D C 1.104 177.385 176.300 -0.032 0.000 1.331 78 D CA 0.716 54.695 54.000 -0.036 0.000 0.959 78 D CB 1.410 42.188 40.800 -0.037 0.000 1.432 78 D HN 0.153 nan 8.370 nan 0.000 0.544 79 S N 1.216 116.902 115.700 -0.023 0.000 2.407 79 S HA -0.281 4.187 4.470 -0.004 0.000 0.235 79 S C 1.857 176.451 174.600 -0.010 0.000 1.036 79 S CA 1.702 59.891 58.200 -0.017 0.000 1.013 79 S CB -0.390 62.803 63.200 -0.012 0.000 0.820 79 S HN 0.445 nan 8.310 nan 0.000 0.476 80 S N 0.628 116.323 115.700 -0.007 0.000 2.515 80 S HA 0.131 4.599 4.470 -0.004 0.000 0.231 80 S C 0.598 175.204 174.600 0.010 0.000 0.987 80 S CA -0.007 58.193 58.200 0.000 0.000 0.936 80 S CB -0.646 62.553 63.200 -0.001 0.000 0.766 80 S HN 0.320 nan 8.310 nan 0.000 0.528 81 V N 3.393 123.312 119.914 0.009 0.000 2.508 81 V HA 0.433 4.550 4.120 -0.004 0.000 0.281 81 V C 0.817 176.935 176.094 0.040 0.000 1.041 81 V CA 0.203 62.526 62.300 0.039 0.000 1.016 81 V CB 0.674 32.518 31.823 0.036 0.000 0.984 81 V HN 0.705 nan 8.190 nan 0.000 0.478 82 T N 3.135 117.731 114.554 0.070 0.000 2.927 82 T HA 0.635 4.983 4.350 -0.004 0.000 0.286 82 T C -0.496 174.273 174.700 0.114 0.000 1.040 82 T CA -0.861 61.270 62.100 0.053 0.000 1.010 82 T CB 1.454 70.338 68.868 0.027 0.000 1.177 82 T HN 0.357 nan 8.240 nan 0.000 0.546 83 L N 2.724 123.998 121.223 0.084 0.000 2.281 83 L HA 0.424 4.761 4.340 -0.004 0.000 0.285 83 L C -2.134 174.808 176.870 0.119 0.000 1.074 83 L CA -2.220 52.724 54.840 0.172 0.000 0.817 83 L CB 1.462 43.623 42.059 0.169 0.000 1.168 83 L HN 0.585 nan 8.230 nan 0.000 0.434 84 P HA 0.268 nan 4.420 nan 0.000 0.282 84 P C -1.694 175.681 177.300 0.124 0.000 1.259 84 P CA -0.251 62.839 63.100 -0.017 0.000 0.826 84 P CB 0.960 32.555 31.700 -0.174 0.000 1.064 85 Y N -1.649 118.736 120.300 0.142 0.000 2.509 85 Y HA 0.700 5.248 4.550 -0.004 0.000 0.341 85 Y C -1.186 174.801 175.900 0.145 0.000 1.038 85 Y CA -1.488 56.735 58.100 0.205 0.000 1.089 85 Y CB 1.055 39.698 38.460 0.304 0.000 1.241 85 Y HN 0.361 nan 8.280 nan 0.000 0.468 86 W N 5.253 126.602 121.300 0.081 0.000 2.278 86 W HA 0.336 4.994 4.660 -0.004 0.000 0.317 86 W C -0.814 175.315 176.519 -0.650 0.000 1.030 86 W CA -1.603 55.626 57.345 -0.193 0.000 1.334 86 W CB 0.940 30.342 29.460 -0.097 0.000 1.215 86 W HN 0.706 nan 8.180 nan 0.000 0.405 87 D N 6.551 126.496 120.400 -0.758 0.000 2.508 87 D HA -0.017 4.620 4.640 -0.004 0.000 0.224 87 D C 1.308 176.835 176.300 -1.289 0.000 1.171 87 D CA -0.386 52.606 54.000 -1.681 0.000 1.006 87 D CB -0.036 40.262 40.800 -0.836 0.000 1.073 87 D HN 0.640 nan 8.370 nan 0.000 0.513 88 W N 2.596 123.108 121.300 -1.313 0.000 2.747 88 W HA -0.087 4.571 4.660 -0.004 0.000 0.244 88 W C 1.269 177.419 176.519 -0.615 0.000 1.270 88 W CA 0.326 56.954 57.345 -1.195 0.000 1.333 88 W CB -1.308 27.150 29.460 -1.670 0.000 1.139 88 W HN 0.370 nan 8.180 nan 0.000 0.662 89 S N 0.802 116.280 115.700 -0.370 0.000 2.446 89 S HA 0.196 4.663 4.470 -0.004 0.000 0.225 89 S C 1.922 176.454 174.600 -0.114 0.000 1.016 89 S CA 0.865 58.996 58.200 -0.115 0.000 0.943 89 S CB -0.159 62.982 63.200 -0.100 0.000 0.786 89 S HN 0.144 nan 8.310 nan 0.000 0.508 90 A N 1.217 123.937 122.820 -0.167 0.000 1.963 90 A HA 0.300 4.617 4.320 -0.004 0.000 0.207 90 A C 0.686 178.260 177.584 -0.017 0.000 1.243 90 A CA 0.248 52.239 52.037 -0.077 0.000 0.728 90 A CB 0.105 19.056 19.000 -0.081 0.000 0.895 90 A HN 0.484 nan 8.150 nan 0.000 0.467 91 D N 1.041 121.448 120.400 0.011 0.000 2.564 91 D HA 0.206 4.844 4.640 -0.004 0.000 0.226 91 D C 0.463 176.909 176.300 0.244 0.000 1.149 91 D CA -0.118 53.980 54.000 0.163 0.000 0.994 91 D CB 0.357 41.317 40.800 0.266 0.000 1.029 91 D HN 0.464 nan 8.370 nan 0.000 0.517 92 R N -0.331 120.241 120.500 0.119 0.000 2.299 92 R HA 0.033 4.370 4.340 -0.004 0.000 0.197 92 R C 1.075 177.479 176.300 0.174 0.000 0.971 92 R CA 0.331 56.457 56.100 0.044 0.000 1.030 92 R CB -0.158 30.128 30.300 -0.024 0.000 0.932 92 R HN 0.199 nan 8.270 nan 0.000 0.477 93 T N -3.422 111.312 114.554 0.300 0.000 2.910 93 T HA 0.270 4.617 4.350 -0.004 0.000 0.287 93 T C 1.024 175.996 174.700 0.453 0.000 1.050 93 T CA -0.903 61.422 62.100 0.374 0.000 1.011 93 T CB 1.868 70.875 68.868 0.231 0.000 1.195 93 T HN -0.209 nan 8.240 nan 0.000 0.540 94 V N 0.793 120.887 119.914 0.299 0.000 3.330 94 V HA -0.013 4.104 4.120 -0.004 0.000 0.273 94 V C 2.102 178.340 176.094 0.241 0.000 1.179 94 V CA 1.223 63.609 62.300 0.144 0.000 1.174 94 V CB -1.488 30.309 31.823 -0.043 0.000 0.794 94 V HN 0.743 nan 8.190 nan 0.000 0.527 95 R N 0.251 120.902 120.500 0.251 0.000 2.362 95 R HA 0.390 4.728 4.340 -0.004 0.000 0.227 95 R C 0.985 177.397 176.300 0.186 0.000 0.905 95 R CA 0.275 56.488 56.100 0.188 0.000 1.067 95 R CB 0.316 30.694 30.300 0.131 0.000 1.078 95 R HN 0.430 nan 8.270 nan 0.000 0.516 96 A N 0.967 123.937 122.820 0.250 0.000 2.445 96 A HA 0.107 4.425 4.320 -0.004 0.000 0.242 96 A C 1.329 178.915 177.584 0.004 0.000 1.075 96 A CA -0.075 52.026 52.037 0.107 0.000 0.777 96 A CB 0.451 19.496 19.000 0.076 0.000 1.013 96 A HN 0.359 nan 8.150 nan 0.000 0.493 97 S N 1.907 117.592 115.700 -0.025 0.000 2.420 97 S HA -0.262 4.205 4.470 -0.004 0.000 0.237 97 S C 1.695 176.253 174.600 -0.070 0.000 1.023 97 S CA 1.684 59.889 58.200 0.008 0.000 0.991 97 S CB -1.070 62.163 63.200 0.055 0.000 0.792 97 S HN 1.105 nan 8.310 nan 0.000 0.488 98 L N -1.904 119.042 121.223 -0.461 0.000 2.201 98 L HA 0.182 4.520 4.340 -0.004 0.000 0.212 98 L C 1.825 178.188 176.870 -0.845 0.000 1.105 98 L CA 0.960 55.154 54.840 -1.076 0.000 0.775 98 L CB -0.712 40.396 42.059 -1.585 0.000 0.913 98 L HN 0.282 nan 8.230 nan 0.000 0.440 99 W N 1.314 122.476 121.300 -0.230 0.000 3.405 99 W HA 0.482 5.140 4.660 -0.004 0.000 0.300 99 W C 1.290 177.793 176.519 -0.027 0.000 1.286 99 W CA -0.548 56.721 57.345 -0.128 0.000 1.762 99 W CB -0.058 29.349 29.460 -0.088 0.000 1.087 99 W HN 0.157 nan 8.180 nan 0.000 0.703 100 A N 2.101 125.019 122.820 0.164 0.000 2.313 100 A HA 0.186 4.503 4.320 -0.004 0.000 0.261 100 A C -0.929 176.752 177.584 0.160 0.000 1.090 100 A CA -1.026 51.105 52.037 0.157 0.000 0.807 100 A CB 0.167 19.250 19.000 0.138 0.000 1.055 100 A HN -0.035 nan 8.150 nan 0.000 0.492 101 P HA -0.131 nan 4.420 nan 0.000 0.221 101 P C 0.363 177.704 177.300 0.069 0.000 1.150 101 P CA 1.440 64.590 63.100 0.083 0.000 0.800 101 P CB -0.080 31.651 31.700 0.050 0.000 0.787 102 D N -2.362 118.082 120.400 0.073 0.000 2.336 102 D HA -0.036 4.601 4.640 -0.004 0.000 0.229 102 D C 0.930 177.272 176.300 0.070 0.000 1.061 102 D CA 0.020 54.039 54.000 0.032 0.000 0.875 102 D CB -0.387 40.410 40.800 -0.003 0.000 0.904 102 D HN 0.098 nan 8.370 nan 0.000 0.525 103 F N 0.014 119.968 119.950 0.006 0.000 2.000 103 F HA 0.365 4.889 4.527 -0.004 0.000 0.213 103 F C 1.331 177.213 175.800 0.136 0.000 1.269 103 F CA -0.446 57.575 58.000 0.036 0.000 1.273 103 F CB -0.238 38.732 39.000 -0.050 0.000 1.915 103 F HN -0.255 nan 8.300 nan 0.000 0.151 104 L N 0.279 121.716 121.223 0.356 0.000 2.554 104 L HA 0.388 4.726 4.340 -0.004 0.000 0.225 104 L C 0.578 177.651 176.870 0.337 0.000 1.104 104 L CA 0.560 55.583 54.840 0.306 0.000 0.866 104 L CB -0.595 41.391 42.059 -0.122 0.000 1.047 104 L HN 0.589 nan 8.230 nan 0.000 0.468 105 G N -0.206 108.755 108.800 0.267 0.000 2.756 105 G HA2 -0.078 3.880 3.960 -0.004 0.000 0.678 105 G HA3 -0.078 3.880 3.960 -0.004 0.000 0.678 105 G C 0.010 175.092 174.900 0.304 0.000 1.349 105 G CA -0.599 44.640 45.100 0.231 0.000 0.847 105 G HN 0.332 nan 8.290 nan 0.000 0.548 106 G N -1.289 107.619 108.800 0.180 0.000 2.574 106 G HA2 0.738 4.696 3.960 -0.004 0.000 0.248 106 G HA3 0.738 4.696 3.960 -0.004 0.000 0.248 106 G C 0.861 175.712 174.900 -0.082 0.000 1.422 106 G CA 1.065 46.220 45.100 0.093 0.000 1.051 106 G HN 1.414 nan 8.290 nan 0.000 0.560 107 T N -1.747 112.679 114.554 -0.213 0.000 2.773 107 T HA 0.495 4.843 4.350 -0.004 0.000 0.337 107 T C 0.643 175.264 174.700 -0.132 0.000 1.086 107 T CA 0.466 62.400 62.100 -0.277 0.000 0.998 107 T CB 0.190 68.865 68.868 -0.322 0.000 1.281 107 T HN 0.778 nan 8.240 nan 0.000 0.525 108 G N 0.268 108.995 108.800 -0.122 0.000 2.448 108 G HA2 0.574 4.532 3.960 -0.004 0.000 0.324 108 G HA3 0.574 4.532 3.960 -0.004 0.000 0.324 108 G C -0.819 174.050 174.900 -0.051 0.000 1.203 108 G CA -1.010 44.060 45.100 -0.050 0.000 0.954 108 G HN 0.939 nan 8.290 nan 0.000 0.480 109 R N 0.587 121.068 120.500 -0.031 0.000 2.640 109 R HA 0.117 4.455 4.340 -0.004 0.000 0.270 109 R C 1.359 177.641 176.300 -0.031 0.000 1.024 109 R CA 0.395 56.474 56.100 -0.034 0.000 1.085 109 R CB 0.402 30.682 30.300 -0.033 0.000 0.963 109 R HN 0.472 nan 8.270 nan 0.000 0.426 110 S N 2.161 117.839 115.700 -0.035 0.000 2.365 110 S HA -0.280 4.188 4.470 -0.004 0.000 0.225 110 S C 1.785 176.376 174.600 -0.016 0.000 1.039 110 S CA 1.718 59.899 58.200 -0.031 0.000 1.033 110 S CB -1.113 62.068 63.200 -0.032 0.000 0.887 110 S HN 0.865 nan 8.310 nan 0.000 0.447 111 T N 3.005 117.549 114.554 -0.016 0.000 2.450 111 T HA -0.261 4.087 4.350 -0.004 0.000 0.250 111 T C 1.227 175.936 174.700 0.014 0.000 1.264 111 T CA 1.916 64.011 62.100 -0.008 0.000 1.191 111 T CB -1.132 67.723 68.868 -0.023 0.000 0.862 111 T HN 0.760 nan 8.240 nan 0.000 0.411 112 D N 0.012 120.426 120.400 0.023 0.000 2.433 112 D HA 0.400 5.038 4.640 -0.004 0.000 0.211 112 D C 1.352 177.753 176.300 0.167 0.000 1.114 112 D CA 0.267 54.332 54.000 0.109 0.000 0.837 112 D CB -0.395 40.470 40.800 0.109 0.000 0.984 112 D HN 0.757 nan 8.370 nan 0.000 0.505 113 G N 1.312 110.159 108.800 0.078 0.000 2.168 113 G HA2 -0.383 3.575 3.960 -0.004 0.000 0.257 113 G HA3 -0.383 3.575 3.960 -0.004 0.000 0.257 113 G C 0.248 175.222 174.900 0.123 0.000 0.997 113 G CA 0.124 45.264 45.100 0.067 0.000 0.708 113 G HN 0.565 nan 8.290 nan 0.000 0.520 114 R N 0.408 120.992 120.500 0.139 0.000 2.347 114 R HA 0.401 4.738 4.340 -0.004 0.000 0.304 114 R C 0.503 176.860 176.300 0.094 0.000 1.072 114 R CA -0.440 55.769 56.100 0.181 0.000 0.980 114 R CB 0.562 30.828 30.300 -0.057 0.000 0.986 114 R HN 0.075 nan 8.270 nan 0.000 0.448 115 V N 6.962 126.956 119.914 0.133 0.000 2.599 115 V HA -0.060 4.057 4.120 -0.004 0.000 0.300 115 V C 1.279 177.418 176.094 0.076 0.000 1.034 115 V CA 0.557 62.913 62.300 0.094 0.000 1.115 115 V CB 1.080 32.984 31.823 0.134 0.000 0.934 115 V HN 0.845 nan 8.190 nan 0.000 0.485 116 M N 3.384 123.009 119.600 0.043 0.000 2.333 116 M HA 0.271 4.748 4.480 -0.004 0.000 0.257 116 M C 0.122 176.441 176.300 0.033 0.000 1.078 116 M CA 0.095 55.412 55.300 0.029 0.000 1.005 116 M CB -0.323 32.280 32.600 0.005 0.000 1.444 116 M HN 0.902 nan 8.290 nan 0.000 0.496 117 D N -0.926 119.502 120.400 0.047 0.000 2.626 117 D HA 0.623 5.260 4.640 -0.004 0.000 0.278 117 D C 0.138 176.470 176.300 0.053 0.000 1.211 117 D CA -0.079 53.946 54.000 0.042 0.000 0.903 117 D CB 1.446 42.270 40.800 0.040 0.000 1.408 117 D HN 0.146 nan 8.370 nan 0.000 0.454 118 G N -0.270 108.546 108.800 0.027 0.000 2.712 118 G HA2 -0.092 3.866 3.960 -0.004 0.000 0.683 118 G HA3 -0.092 3.866 3.960 -0.004 0.000 0.683 118 G C -2.319 172.507 174.900 -0.122 0.000 1.320 118 G CA -0.257 44.845 45.100 0.003 0.000 0.847 118 G HN 0.505 nan 8.290 nan 0.000 0.553 119 P HA 0.083 nan 4.420 nan 0.000 0.218 119 P C 1.319 178.179 177.300 -0.732 0.000 1.149 119 P CA 1.384 64.099 63.100 -0.642 0.000 0.817 119 P CB -0.068 31.013 31.700 -1.031 0.000 0.785 120 F N -1.086 118.770 119.950 -0.157 0.000 2.693 120 F HA 0.371 4.895 4.527 -0.004 0.000 0.303 120 F C 1.380 177.178 175.800 -0.003 0.000 1.097 120 F CA -0.732 57.105 58.000 -0.272 0.000 1.330 120 F CB -0.811 37.685 39.000 -0.839 0.000 1.067 120 F HN -0.192 nan 8.300 nan 0.000 0.565 121 A N 0.730 123.626 122.820 0.127 0.000 2.483 121 A HA 0.469 4.787 4.320 -0.004 0.000 0.238 121 A C 1.680 179.389 177.584 0.209 0.000 1.070 121 A CA 0.384 52.516 52.037 0.159 0.000 0.770 121 A CB 0.234 19.288 19.000 0.089 0.000 1.008 121 A HN 0.407 nan 8.150 nan 0.000 0.497 122 A N 1.509 124.466 122.820 0.228 0.000 1.933 122 A HA -0.087 4.231 4.320 -0.004 0.000 0.218 122 A C 2.386 180.059 177.584 0.149 0.000 1.175 122 A CA 2.319 54.495 52.037 0.231 0.000 0.628 122 A CB -1.136 18.009 19.000 0.243 0.000 0.814 122 A HN 1.719 nan 8.150 nan 0.000 0.444 123 S N 0.092 115.852 115.700 0.100 0.000 2.419 123 S HA -0.195 4.272 4.470 -0.004 0.000 0.235 123 S C 1.878 176.514 174.600 0.061 0.000 1.019 123 S CA 1.948 60.185 58.200 0.062 0.000 0.982 123 S CB -1.523 61.699 63.200 0.037 0.000 0.789 123 S HN 0.866 nan 8.310 nan 0.000 0.490 124 T N -1.661 112.936 114.554 0.072 0.000 3.007 124 T HA 0.252 4.599 4.350 -0.004 0.000 0.270 124 T C 1.740 176.481 174.700 0.070 0.000 1.107 124 T CA 1.001 63.133 62.100 0.053 0.000 1.118 124 T CB -1.186 67.701 68.868 0.032 0.000 0.889 124 T HN 1.325 nan 8.240 nan 0.000 0.506 125 G N 1.439 110.299 108.800 0.099 0.000 2.179 125 G HA2 -0.319 3.639 3.960 -0.004 0.000 0.257 125 G HA3 -0.319 3.639 3.960 -0.004 0.000 0.257 125 G C 0.419 175.387 174.900 0.112 0.000 1.010 125 G CA 0.479 45.636 45.100 0.096 0.000 0.736 125 G HN 0.670 nan 8.290 nan 0.000 0.513 126 N N -1.374 117.424 118.700 0.164 0.000 2.159 126 N HA 0.203 4.941 4.740 -0.004 0.000 0.217 126 N C 0.048 175.798 175.510 0.399 0.000 1.223 126 N CA -0.377 52.796 53.050 0.205 0.000 0.896 126 N CB 0.547 39.122 38.487 0.147 0.000 1.064 126 N HN 0.446 nan 8.380 nan 0.000 0.518 127 W N 3.359 124.722 121.300 0.106 0.000 1.608 127 W HA 0.287 4.944 4.660 -0.004 0.000 0.308 127 W C -3.213 173.395 176.519 0.148 0.000 0.925 127 W CA -0.953 56.485 57.345 0.155 0.000 1.614 127 W CB 1.056 30.666 29.460 0.251 0.000 1.796 127 W HN -0.125 nan 8.180 nan 0.000 0.407 128 P HA 0.240 nan 4.420 nan 0.000 0.282 128 P C -0.173 177.070 177.300 -0.095 0.000 1.249 128 P CA -0.144 62.968 63.100 0.021 0.000 0.806 128 P CB 1.717 33.433 31.700 0.027 0.000 0.984 129 I N 3.448 124.013 120.570 -0.009 0.000 2.322 129 I HA 0.130 4.297 4.170 -0.004 0.000 0.292 129 I C 1.229 177.337 176.117 -0.015 0.000 1.060 129 I CA -0.012 61.275 61.300 -0.022 0.000 1.309 129 I CB -0.354 37.662 38.000 0.026 0.000 1.415 129 I HN 0.314 nan 8.210 nan 0.000 0.492 130 N N 4.545 123.230 118.700 -0.025 0.000 2.333 130 N HA 0.009 4.747 4.740 -0.004 0.000 0.183 130 N C 0.649 176.167 175.510 0.013 0.000 1.030 130 N CA 0.741 53.788 53.050 -0.004 0.000 0.867 130 N CB 0.282 38.764 38.487 -0.008 0.000 1.027 130 N HN 0.352 nan 8.380 nan 0.000 0.435 131 V N 4.852 124.781 119.914 0.026 0.000 2.229 131 V HA 0.141 4.258 4.120 -0.004 0.000 0.245 131 V C 0.539 176.658 176.094 0.041 0.000 1.243 131 V CA -0.166 62.157 62.300 0.038 0.000 1.176 131 V CB -1.110 30.747 31.823 0.057 0.000 1.323 131 V HN 0.259 nan 8.190 nan 0.000 0.499 132 R N 2.473 122.989 120.500 0.027 0.000 2.854 132 R HA 0.637 4.975 4.340 -0.004 0.000 0.271 132 R C 0.365 176.674 176.300 0.015 0.000 0.996 132 R CA -0.569 55.544 56.100 0.021 0.000 0.961 132 R CB 2.043 32.344 30.300 0.001 0.000 1.182 132 R HN 0.190 nan 8.270 nan 0.000 0.479 133 V N -2.646 117.276 119.914 0.014 0.000 3.649 133 V HA 0.165 4.283 4.120 -0.004 0.000 0.275 133 V C -0.366 175.727 176.094 -0.001 0.000 1.281 133 V CA 0.879 63.185 62.300 0.009 0.000 1.143 133 V CB -1.550 30.282 31.823 0.014 0.000 0.892 133 V HN 0.929 nan 8.190 nan 0.000 0.441 134 D N -2.516 117.878 120.400 -0.010 0.000 2.623 134 D HA 0.304 4.942 4.640 -0.004 0.000 0.241 134 D C 1.024 177.309 176.300 -0.025 0.000 1.241 134 D CA 0.102 54.093 54.000 -0.016 0.000 0.788 134 D CB 1.244 42.032 40.800 -0.020 0.000 1.413 134 D HN 0.015 nan 8.370 nan 0.000 0.429 135 S N 1.272 116.963 115.700 -0.014 0.000 2.390 135 S HA -0.344 4.123 4.470 -0.004 0.000 0.234 135 S C 0.819 175.400 174.600 -0.032 0.000 1.063 135 S CA 0.935 59.131 58.200 -0.007 0.000 1.108 135 S CB -0.850 62.358 63.200 0.013 0.000 0.975 135 S HN 0.596 nan 8.310 nan 0.000 0.442 136 R N 2.331 122.778 120.500 -0.088 0.000 2.730 136 R HA -0.022 4.316 4.340 -0.004 0.000 0.327 136 R C 1.270 177.412 176.300 -0.264 0.000 0.825 136 R CA 0.801 56.739 56.100 -0.270 0.000 1.130 136 R CB -0.337 29.670 30.300 -0.488 0.000 0.883 136 R HN 0.757 nan 8.270 nan 0.000 0.407 137 T N -0.433 114.047 114.554 -0.125 0.000 3.086 137 T HA 0.033 4.381 4.350 -0.004 0.000 0.250 137 T C 0.330 175.084 174.700 0.089 0.000 1.074 137 T CA -0.257 61.846 62.100 0.005 0.000 0.988 137 T CB -0.043 68.878 68.868 0.088 0.000 0.988 137 T HN 0.531 nan 8.240 nan 0.000 0.530 138 Y N 0.452 120.812 120.300 0.101 0.000 2.419 138 Y HA 0.748 5.295 4.550 -0.004 0.000 0.328 138 Y C 0.127 176.128 175.900 0.168 0.000 1.162 138 Y CA -2.570 55.611 58.100 0.135 0.000 1.174 138 Y CB 0.364 38.888 38.460 0.106 0.000 1.228 138 Y HN -0.046 nan 8.280 nan 0.000 0.473 139 L N 2.965 124.416 121.223 0.381 0.000 2.467 139 L HA 0.440 4.778 4.340 -0.004 0.000 0.270 139 L C -0.533 176.504 176.870 0.278 0.000 1.205 139 L CA -0.176 54.859 54.840 0.325 0.000 0.828 139 L CB 0.368 42.657 42.059 0.384 0.000 1.101 139 L HN 0.870 nan 8.230 nan 0.000 0.479 140 R N 3.802 124.413 120.500 0.186 0.000 2.740 140 R HA 0.721 5.059 4.340 -0.004 0.000 0.273 140 R C -1.115 175.231 176.300 0.077 0.000 0.998 140 R CA -1.006 55.180 56.100 0.143 0.000 0.900 140 R CB 2.220 32.582 30.300 0.103 0.000 1.223 140 R HN 0.663 nan 8.270 nan 0.000 0.466 141 R N -0.201 120.307 120.500 0.012 0.000 2.733 141 R HA 0.400 4.737 4.340 -0.004 0.000 0.272 141 R C -1.386 174.823 176.300 -0.152 0.000 1.029 141 R CA -0.815 55.236 56.100 -0.082 0.000 0.888 141 R CB 2.293 32.506 30.300 -0.146 0.000 1.251 141 R HN 0.577 nan 8.270 nan 0.000 0.464 142 S N 1.650 117.196 115.700 -0.258 0.000 2.689 142 S HA 0.233 4.701 4.470 -0.004 0.000 0.151 142 S C -0.996 173.290 174.600 -0.524 0.000 1.155 142 S CA -0.671 57.346 58.200 -0.306 0.000 1.144 142 S CB -0.003 63.073 63.200 -0.207 0.000 1.526 142 S HN 0.469 nan 8.310 nan 0.000 0.419 143 L N 3.000 123.792 121.223 -0.718 0.000 2.534 143 L HA 0.414 4.751 4.340 -0.004 0.000 0.271 143 L C 1.600 177.714 176.870 -1.260 0.000 1.178 143 L CA 0.673 54.742 54.840 -1.284 0.000 0.907 143 L CB -0.123 41.217 42.059 -1.199 0.000 1.164 143 L HN 0.914 nan 8.230 nan 0.000 0.482 144 G N 2.652 110.270 108.800 -1.970 0.000 2.225 144 G HA2 -0.262 3.696 3.960 -0.004 0.000 0.267 144 G HA3 -0.262 3.696 3.960 -0.004 0.000 0.267 144 G C 0.850 175.479 174.900 -0.452 0.000 1.024 144 G CA 0.379 44.901 45.100 -0.963 0.000 0.784 144 G HN 0.961 nan 8.290 nan 0.000 0.507 145 G N -0.592 107.930 108.800 -0.463 0.000 2.471 145 G HA2 0.193 4.150 3.960 -0.004 0.000 0.211 145 G HA3 0.193 4.150 3.960 -0.004 0.000 0.211 145 G C 1.743 176.546 174.900 -0.162 0.000 1.194 145 G CA 1.721 46.667 45.100 -0.256 0.000 0.816 145 G HN 0.604 nan 8.290 nan 0.000 0.545 146 S N -0.906 114.703 115.700 -0.153 0.000 2.341 146 S HA 0.080 4.548 4.470 -0.004 0.000 0.204 146 S C 1.099 175.670 174.600 -0.047 0.000 1.038 146 S CA 0.275 58.426 58.200 -0.082 0.000 1.013 146 S CB -0.531 62.629 63.200 -0.066 0.000 0.994 146 S HN 0.133 nan 8.310 nan 0.000 0.430 147 V N 2.451 122.358 119.914 -0.013 0.000 2.740 147 V HA 0.410 4.528 4.120 -0.004 0.000 0.303 147 V C 1.232 177.391 176.094 0.109 0.000 1.054 147 V CA 0.182 62.511 62.300 0.047 0.000 1.106 147 V CB 0.965 32.831 31.823 0.072 0.000 0.957 147 V HN 0.578 nan 8.190 nan 0.000 0.486 148 A N 5.827 128.698 122.820 0.085 0.000 1.851 148 A HA -0.034 4.283 4.320 -0.004 0.000 0.216 148 A C 0.898 178.604 177.584 0.203 0.000 1.195 148 A CA 1.564 53.663 52.037 0.103 0.000 0.622 148 A CB -0.245 18.789 19.000 0.056 0.000 0.831 148 A HN 0.906 nan 8.150 nan 0.000 0.444 149 E N -1.664 118.625 120.200 0.149 0.000 2.392 149 E HA 0.616 4.964 4.350 -0.004 0.000 0.269 149 E C -1.331 175.195 176.600 -0.124 0.000 0.924 149 E CA -0.880 55.568 56.400 0.079 0.000 0.784 149 E CB 1.208 30.917 29.700 0.016 0.000 1.292 149 E HN 0.268 nan 8.360 nan 0.000 0.447 150 L N 1.060 122.043 121.223 -0.401 0.000 2.454 150 L HA 0.328 4.666 4.340 -0.004 0.000 0.256 150 L C -2.159 174.540 176.870 -0.285 0.000 1.136 150 L CA -1.867 52.632 54.840 -0.567 0.000 0.804 150 L CB 0.295 41.864 42.059 -0.816 0.000 1.181 150 L HN 0.195 nan 8.230 nan 0.000 0.469 151 P HA 0.040 nan 4.420 nan 0.000 0.268 151 P C -0.616 176.702 177.300 0.031 0.000 1.204 151 P CA -0.277 62.781 63.100 -0.071 0.000 0.768 151 P CB 0.421 32.109 31.700 -0.021 0.000 0.842 152 T N 0.072 114.641 114.554 0.024 0.000 2.849 152 T HA 0.248 4.596 4.350 -0.004 0.000 0.284 152 T C 1.283 176.020 174.700 0.061 0.000 1.004 152 T CA -0.490 61.628 62.100 0.030 0.000 1.021 152 T CB 0.886 69.764 68.868 0.017 0.000 1.013 152 T HN 0.185 nan 8.240 nan 0.000 0.527 153 R N 0.890 121.414 120.500 0.041 0.000 2.120 153 R HA 0.049 4.386 4.340 -0.004 0.000 0.234 153 R C 2.406 178.737 176.300 0.052 0.000 1.123 153 R CA 1.822 57.948 56.100 0.044 0.000 0.975 153 R CB -1.213 29.099 30.300 0.020 0.000 0.866 153 R HN 0.821 nan 8.270 nan 0.000 0.446 154 A N 0.811 123.656 122.820 0.042 0.000 1.845 154 A HA -0.195 4.122 4.320 -0.004 0.000 0.215 154 A C 1.971 179.589 177.584 0.056 0.000 1.195 154 A CA 1.766 53.828 52.037 0.041 0.000 0.616 154 A CB -0.688 18.331 19.000 0.031 0.000 0.832 154 A HN 0.535 nan 8.150 nan 0.000 0.443 155 E N -0.333 119.901 120.200 0.057 0.000 2.070 155 E HA -0.187 4.161 4.350 -0.004 0.000 0.197 155 E C 1.998 178.658 176.600 0.100 0.000 1.004 155 E CA 1.612 58.052 56.400 0.068 0.000 0.805 155 E CB -0.457 29.275 29.700 0.054 0.000 0.744 155 E HN 0.403 nan 8.360 nan 0.000 0.451 156 V N 1.170 121.159 119.914 0.126 0.000 2.332 156 V HA -0.277 3.841 4.120 -0.004 0.000 0.248 156 V C 2.187 178.367 176.094 0.143 0.000 1.055 156 V CA 2.067 64.464 62.300 0.163 0.000 1.038 156 V CB -0.504 31.425 31.823 0.178 0.000 0.651 156 V HN 0.231 nan 8.190 nan 0.000 0.450 157 E N 0.483 120.746 120.200 0.106 0.000 2.110 157 E HA -0.193 4.155 4.350 -0.004 0.000 0.193 157 E C 2.396 179.060 176.600 0.107 0.000 0.988 157 E CA 1.461 57.918 56.400 0.094 0.000 0.804 157 E CB -0.177 29.559 29.700 0.061 0.000 0.745 157 E HN 0.759 nan 8.360 nan 0.000 0.458 158 S N -0.329 115.427 115.700 0.093 0.000 2.399 158 S HA -0.132 4.335 4.470 -0.004 0.000 0.231 158 S C 2.049 176.710 174.600 0.100 0.000 1.022 158 S CA 1.184 59.431 58.200 0.079 0.000 0.983 158 S CB -0.306 62.929 63.200 0.058 0.000 0.803 158 S HN 0.094 nan 8.310 nan 0.000 0.480 159 V N 1.488 121.487 119.914 0.142 0.000 2.591 159 V HA 0.082 4.199 4.120 -0.004 0.000 0.249 159 V C 2.456 178.769 176.094 0.364 0.000 1.053 159 V CA 1.231 63.651 62.300 0.200 0.000 1.068 159 V CB -0.659 31.285 31.823 0.202 0.000 0.689 159 V HN 0.462 nan 8.190 nan 0.000 0.462 160 L N 0.113 121.537 121.223 0.335 0.000 2.201 160 L HA -0.078 4.260 4.340 -0.004 0.000 0.212 160 L C 2.610 179.734 176.870 0.424 0.000 1.105 160 L CA 1.202 56.264 54.840 0.372 0.000 0.775 160 L CB -0.570 41.626 42.059 0.229 0.000 0.913 160 L HN 0.367 nan 8.230 nan 0.000 0.440 161 A N 0.192 123.191 122.820 0.298 0.000 2.015 161 A HA -0.038 4.280 4.320 -0.004 0.000 0.219 161 A C 1.222 178.938 177.584 0.220 0.000 1.163 161 A CA 0.378 52.587 52.037 0.287 0.000 0.646 161 A CB -0.611 18.479 19.000 0.149 0.000 0.806 161 A HN 0.318 nan 8.150 nan 0.000 0.448 162 I N 1.660 122.318 120.570 0.147 0.000 2.581 162 I HA -0.055 4.113 4.170 -0.004 0.000 0.285 162 I C 1.787 177.840 176.117 -0.106 0.000 1.129 162 I CA 0.286 61.606 61.300 0.034 0.000 1.397 162 I CB 0.769 38.801 38.000 0.053 0.000 1.399 162 I HN 0.387 nan 8.210 nan 0.000 0.537 163 S N 5.448 120.979 115.700 -0.281 0.000 2.387 163 S HA -0.014 4.454 4.470 -0.004 0.000 0.226 163 S C 1.245 175.900 174.600 0.092 0.000 1.026 163 S CA 0.301 58.234 58.200 -0.444 0.000 0.972 163 S CB 0.011 63.086 63.200 -0.209 0.000 0.814 163 S HN 0.718 nan 8.310 nan 0.000 0.477 164 A N 1.451 124.351 122.820 0.133 0.000 2.515 164 A HA 0.349 4.667 4.320 -0.004 0.000 0.263 164 A C 0.627 178.397 177.584 0.311 0.000 1.096 164 A CA -0.238 51.930 52.037 0.219 0.000 0.769 164 A CB -0.653 18.417 19.000 0.117 0.000 1.040 164 A HN 0.620 nan 8.150 nan 0.000 0.505 165 Y N 2.427 122.929 120.300 0.336 0.000 2.097 165 Y HA -0.107 4.441 4.550 -0.003 0.000 0.282 165 Y C 0.713 176.624 175.900 0.017 0.000 1.152 165 Y CA 2.523 60.692 58.100 0.114 0.000 1.136 165 Y CB 0.295 38.860 38.460 0.176 0.000 0.975 165 Y HN 0.691 nan 8.280 nan 0.000 0.498 166 D N -1.451 119.048 120.400 0.166 0.000 2.653 166 D HA 0.437 5.075 4.640 -0.004 0.000 0.258 166 D C -1.845 174.552 176.300 0.162 0.000 1.252 166 D CA -0.437 53.609 54.000 0.076 0.000 0.777 166 D CB 1.231 42.113 40.800 0.137 0.000 1.339 166 D HN 0.128 nan 8.370 nan 0.000 0.422 167 L N 0.456 121.636 121.223 -0.072 0.000 2.469 167 L HA 0.535 4.872 4.340 -0.004 0.000 0.256 167 L C -2.432 173.876 176.870 -0.936 0.000 1.006 167 L CA -2.103 52.521 54.840 -0.360 0.000 0.832 167 L CB 2.372 44.333 42.059 -0.164 0.000 1.421 167 L HN 0.170 nan 8.230 nan 0.000 0.410 168 P HA 0.040 nan 4.420 nan 0.000 0.267 168 P C -2.134 174.917 177.300 -0.415 0.000 1.200 168 P CA -0.728 61.863 63.100 -0.848 0.000 0.772 168 P CB -0.064 31.406 31.700 -0.384 0.000 0.855 169 P HA -0.003 nan 4.420 nan 0.000 0.256 169 P C -0.645 176.634 177.300 -0.036 0.000 1.335 169 P CA -0.192 62.819 63.100 -0.148 0.000 0.808 169 P CB -0.474 31.179 31.700 -0.077 0.000 1.305 170 Y N 0.285 120.567 120.300 -0.030 0.000 2.988 170 Y HA -0.288 4.260 4.550 -0.004 0.000 0.193 170 Y C 0.803 176.670 175.900 -0.055 0.000 1.388 170 Y CA 0.618 58.697 58.100 -0.034 0.000 0.904 170 Y CB -2.423 36.032 38.460 -0.007 0.000 1.297 170 Y HN 0.421 nan 8.280 nan 0.000 0.432 171 N N -2.340 116.367 118.700 0.011 0.000 3.378 171 N HA 0.255 4.993 4.740 -0.004 0.000 0.294 171 N C 0.277 175.695 175.510 -0.152 0.000 1.544 171 N CA -0.534 52.471 53.050 -0.075 0.000 0.872 171 N CB 0.119 38.547 38.487 -0.099 0.000 1.670 171 N HN 0.005 nan 8.380 nan 0.000 0.551 172 S N -2.137 113.372 115.700 -0.318 0.000 2.889 172 S HA 0.252 4.719 4.470 -0.004 0.000 0.235 172 S C 0.756 175.229 174.600 -0.212 0.000 0.978 172 S CA 0.496 58.436 58.200 -0.433 0.000 1.010 172 S CB -1.258 61.267 63.200 -1.125 0.000 0.799 172 S HN 0.928 nan 8.310 nan 0.000 0.534 173 A N 0.121 122.852 122.820 -0.149 0.000 2.600 173 A HA 0.532 4.849 4.320 -0.004 0.000 0.252 173 A C 0.703 178.237 177.584 -0.084 0.000 1.200 173 A CA -0.292 51.680 52.037 -0.107 0.000 0.981 173 A CB 0.244 19.178 19.000 -0.111 0.000 1.207 173 A HN 0.466 nan 8.150 nan 0.000 0.577 174 S N 1.116 116.764 115.700 -0.087 0.000 2.603 174 S HA 0.446 4.914 4.470 -0.004 0.000 0.268 174 S C -0.138 174.444 174.600 -0.030 0.000 1.317 174 S CA -0.505 57.645 58.200 -0.083 0.000 1.012 174 S CB 1.005 64.139 63.200 -0.109 0.000 0.926 174 S HN 0.404 nan 8.310 nan 0.000 0.539 175 E N 0.149 120.346 120.200 -0.005 0.000 2.254 175 E HA 0.722 5.069 4.350 -0.004 0.000 0.261 175 E C 0.533 177.171 176.600 0.064 0.000 1.051 175 E CA 0.006 56.459 56.400 0.088 0.000 0.902 175 E CB 1.353 31.084 29.700 0.051 0.000 1.168 175 E HN 0.979 nan 8.360 nan 0.000 0.423 176 G N 0.164 109.018 108.800 0.089 0.000 2.497 176 G HA2 -0.225 3.732 3.960 -0.004 0.000 0.686 176 G HA3 -0.225 3.732 3.960 -0.004 0.000 0.686 176 G C 0.047 174.971 174.900 0.039 0.000 1.288 176 G CA -0.312 44.810 45.100 0.036 0.000 0.899 176 G HN 0.373 nan 8.290 nan 0.000 0.608 177 F N 1.437 121.265 119.950 -0.203 0.000 2.000 177 F HA -0.110 4.414 4.527 -0.004 0.000 0.296 177 F C 2.849 178.416 175.800 -0.389 0.000 1.159 177 F CA 2.862 60.660 58.000 -0.337 0.000 1.183 177 F CB -0.276 38.303 39.000 -0.701 0.000 0.959 177 F HN 0.674 nan 8.300 nan 0.000 0.490 178 R N 0.757 120.740 120.500 -0.862 0.000 2.196 178 R HA -0.340 3.997 4.340 -0.004 0.000 0.244 178 R C 2.064 178.015 176.300 -0.582 0.000 1.121 178 R CA 2.496 58.055 56.100 -0.901 0.000 0.930 178 R CB -1.674 28.141 30.300 -0.808 0.000 0.890 178 R HN 0.437 nan 8.270 nan 0.000 0.435 179 N N -0.453 118.043 118.700 -0.339 0.000 2.309 179 N HA -0.123 4.614 4.740 -0.004 0.000 0.182 179 N C 1.567 176.914 175.510 -0.271 0.000 1.018 179 N CA 1.465 54.379 53.050 -0.228 0.000 0.876 179 N CB -0.169 38.249 38.487 -0.115 0.000 0.972 179 N HN 0.402 nan 8.380 nan 0.000 0.434 180 H N -1.217 117.686 119.070 -0.279 0.000 2.448 180 H HA 0.095 4.648 4.556 -0.004 0.000 0.292 180 H C 1.546 176.705 175.328 -0.283 0.000 1.035 180 H CA 0.669 56.589 56.048 -0.213 0.000 1.349 180 H CB -0.029 29.661 29.762 -0.120 0.000 1.425 180 H HN 0.105 nan 8.280 nan 0.000 0.539 181 L N 0.960 121.959 121.223 -0.374 0.000 2.093 181 L HA -0.087 4.250 4.340 -0.004 0.000 0.208 181 L C 1.994 178.680 176.870 -0.307 0.000 1.085 181 L CA 1.781 56.380 54.840 -0.402 0.000 0.755 181 L CB -0.520 41.050 42.059 -0.816 0.000 0.904 181 L HN 0.279 nan 8.230 nan 0.000 0.435 182 E N -0.995 118.929 120.200 -0.459 0.000 2.107 182 E HA -0.008 4.340 4.350 -0.004 0.000 0.191 182 E C 1.420 177.744 176.600 -0.459 0.000 0.982 182 E CA 0.962 57.018 56.400 -0.573 0.000 0.809 182 E CB -0.067 29.131 29.700 -0.838 0.000 0.756 182 E HN 0.630 nan 8.360 nan 0.000 0.459 183 G N -0.563 107.965 108.800 -0.452 0.000 2.184 183 G HA2 -0.231 3.727 3.960 -0.004 0.000 0.206 183 G HA3 -0.231 3.727 3.960 -0.004 0.000 0.206 183 G C 0.428 175.040 174.900 -0.479 0.000 0.995 183 G CA 0.150 44.975 45.100 -0.458 0.000 0.651 183 G HN 0.347 nan 8.290 nan 0.000 0.511 184 W N 0.472 121.613 121.300 -0.265 0.000 2.363 184 W HA 0.343 5.000 4.660 -0.004 0.000 0.296 184 W C 1.611 177.976 176.519 -0.257 0.000 1.212 184 W CA 0.755 57.959 57.345 -0.235 0.000 1.260 184 W CB 0.109 29.434 29.460 -0.226 0.000 1.131 184 W HN 0.084 nan 8.180 nan 0.000 0.530 185 R N -0.436 119.947 120.500 -0.194 0.000 2.854 185 R HA 0.614 4.951 4.340 -0.004 0.000 0.271 185 R C 0.448 176.380 176.300 -0.614 0.000 0.994 185 R CA -0.376 55.514 56.100 -0.350 0.000 0.945 185 R CB 0.965 31.021 30.300 -0.407 0.000 1.194 185 R HN 0.102 nan 8.270 nan 0.000 0.476 186 G N -0.232 108.378 108.800 -0.317 0.000 2.584 186 G HA2 -0.287 3.671 3.960 -0.004 0.000 0.229 186 G HA3 -0.287 3.671 3.960 -0.004 0.000 0.229 186 G C 0.594 175.490 174.900 -0.007 0.000 1.320 186 G CA -0.093 44.993 45.100 -0.024 0.000 0.891 186 G HN 0.735 nan 8.290 nan 0.000 0.573 187 V N -1.715 118.240 119.914 0.068 0.000 2.720 187 V HA 0.128 4.245 4.120 -0.004 0.000 0.256 187 V C 1.096 177.154 176.094 -0.061 0.000 1.082 187 V CA 2.088 64.393 62.300 0.009 0.000 1.101 187 V CB -1.311 30.533 31.823 0.035 0.000 0.693 187 V HN 2.630 nan 8.190 nan 0.000 0.479 188 N N -0.497 118.141 118.700 -0.102 0.000 2.454 188 N HA -0.149 4.588 4.740 -0.004 0.000 0.280 188 N C -0.328 175.061 175.510 -0.202 0.000 1.515 188 N CA 0.854 53.790 53.050 -0.191 0.000 0.892 188 N CB -1.192 37.170 38.487 -0.208 0.000 0.892 188 N HN 0.479 nan 8.380 nan 0.000 0.475 189 L N 2.488 123.590 121.223 -0.201 0.000 2.737 189 L HA 0.146 4.484 4.340 -0.004 0.000 0.182 189 L C 2.251 178.903 176.870 -0.364 0.000 1.361 189 L CA -0.007 54.697 54.840 -0.226 0.000 0.955 189 L CB -1.022 41.035 42.059 -0.004 0.000 1.267 189 L HN 0.753 nan 8.230 nan 0.000 0.572 190 H N 1.090 120.000 119.070 -0.266 0.000 2.292 190 H HA -0.235 4.319 4.556 -0.004 0.000 0.292 190 H C 1.835 177.076 175.328 -0.144 0.000 1.100 190 H CA 2.678 58.634 56.048 -0.153 0.000 1.238 190 H CB -0.056 29.620 29.762 -0.143 0.000 1.355 190 H HN 0.311 nan 8.280 nan 0.000 0.484 191 N N 0.636 118.948 118.700 -0.648 0.000 2.104 191 N HA -0.160 4.578 4.740 -0.004 0.000 0.190 191 N C 2.316 177.550 175.510 -0.459 0.000 1.024 191 N CA 1.510 54.140 53.050 -0.700 0.000 0.853 191 N CB -0.570 37.457 38.487 -0.766 0.000 1.008 191 N HN 0.448 nan 8.380 nan 0.000 0.424 192 R N 0.484 120.738 120.500 -0.409 0.000 2.120 192 R HA -0.010 4.327 4.340 -0.004 0.000 0.234 192 R C 1.611 177.725 176.300 -0.311 0.000 1.123 192 R CA 0.741 56.656 56.100 -0.309 0.000 0.975 192 R CB -0.142 29.982 30.300 -0.293 0.000 0.866 192 R HN -0.003 nan 8.270 nan 0.000 0.446 193 V N 0.509 120.100 119.914 -0.538 0.000 2.295 193 V HA -0.269 3.849 4.120 -0.004 0.000 0.246 193 V C 2.216 178.119 176.094 -0.319 0.000 1.049 193 V CA 1.974 63.854 62.300 -0.701 0.000 1.024 193 V CB -0.739 30.171 31.823 -1.523 0.000 0.648 193 V HN 0.482 nan 8.190 nan 0.000 0.447 194 H N -0.414 118.464 119.070 -0.319 0.000 2.319 194 H HA -0.141 4.413 4.556 -0.004 0.000 0.299 194 H C 2.388 177.695 175.328 -0.035 0.000 1.092 194 H CA 2.094 58.085 56.048 -0.095 0.000 1.302 194 H CB -0.126 29.574 29.762 -0.103 0.000 1.373 194 H HN 0.300 nan 8.280 nan 0.000 0.497 195 V N -0.050 119.890 119.914 0.043 0.000 2.490 195 V HA -0.247 3.870 4.120 -0.004 0.000 0.250 195 V C 2.193 178.314 176.094 0.045 0.000 1.061 195 V CA 1.660 63.970 62.300 0.016 0.000 1.064 195 V CB -0.604 31.195 31.823 -0.040 0.000 0.670 195 V HN 0.476 nan 8.190 nan 0.000 0.461 196 W N 0.409 121.633 121.300 -0.126 0.000 2.381 196 W HA -0.139 4.519 4.660 -0.004 0.000 0.301 196 W C 2.237 178.718 176.519 -0.064 0.000 1.205 196 W CA 1.759 59.042 57.345 -0.103 0.000 1.285 196 W CB -0.122 29.256 29.460 -0.138 0.000 1.133 196 W HN 0.063 nan 8.180 nan 0.000 0.521 197 V N 1.331 121.347 119.914 0.171 0.000 2.515 197 V HA 0.010 4.128 4.120 -0.004 0.000 0.250 197 V C 1.785 177.811 176.094 -0.114 0.000 1.058 197 V CA 1.393 63.707 62.300 0.023 0.000 1.064 197 V CB -1.722 30.240 31.823 0.231 0.000 0.675 197 V HN 0.511 nan 8.190 nan 0.000 0.461 198 G N -0.493 108.279 108.800 -0.048 0.000 2.569 198 G HA2 0.154 4.112 3.960 -0.004 0.000 0.259 198 G HA3 0.154 4.112 3.960 -0.004 0.000 0.259 198 G C 0.733 175.638 174.900 0.009 0.000 1.263 198 G CA -0.077 44.994 45.100 -0.048 0.000 0.928 198 G HN 1.721 nan 8.290 nan 0.000 0.572 199 G N -1.935 106.866 108.800 0.001 0.000 2.596 199 G HA2 -0.132 3.825 3.960 -0.004 0.000 0.295 199 G HA3 -0.132 3.825 3.960 -0.004 0.000 0.295 199 G C 0.878 175.822 174.900 0.074 0.000 1.240 199 G CA 1.616 46.740 45.100 0.040 0.000 0.985 199 G HN 1.691 nan 8.290 nan 0.000 0.555 200 Q N -0.585 119.282 119.800 0.112 0.000 2.435 200 Q HA 0.322 4.660 4.340 -0.004 0.000 0.207 200 Q C 2.784 178.902 176.000 0.198 0.000 0.956 200 Q CA 0.957 56.842 55.803 0.137 0.000 0.917 200 Q CB -0.024 28.809 28.738 0.158 0.000 0.997 200 Q HN 0.487 nan 8.270 nan 0.000 0.497 201 M N -0.840 118.891 119.600 0.218 0.000 2.296 201 M HA 0.041 4.518 4.480 -0.004 0.000 0.265 201 M C 1.067 177.592 176.300 0.376 0.000 1.064 201 M CA 0.874 56.366 55.300 0.320 0.000 1.109 201 M CB -0.498 32.243 32.600 0.236 0.000 1.396 201 M HN 0.160 nan 8.290 nan 0.000 0.430 202 A N 0.162 123.107 122.820 0.208 0.000 2.462 202 A HA 0.263 4.581 4.320 -0.004 0.000 0.261 202 A C 0.888 178.532 177.584 0.099 0.000 1.323 202 A CA 0.228 52.349 52.037 0.140 0.000 0.913 202 A CB -0.588 18.453 19.000 0.068 0.000 1.028 202 A HN 0.469 nan 8.150 nan 0.000 0.511 203 T N -6.194 108.442 114.554 0.135 0.000 2.742 203 T HA 0.564 4.911 4.350 -0.004 0.000 0.282 203 T C 1.294 176.070 174.700 0.127 0.000 1.025 203 T CA 0.184 62.343 62.100 0.099 0.000 1.020 203 T CB 1.017 69.935 68.868 0.084 0.000 1.317 203 T HN 0.245 nan 8.240 nan 0.000 0.538 204 G N -0.016 108.841 108.800 0.096 0.000 2.408 204 G HA2 0.017 3.975 3.960 -0.004 0.000 0.217 204 G HA3 0.017 3.975 3.960 -0.004 0.000 0.217 204 G C 1.071 176.083 174.900 0.187 0.000 1.150 204 G CA 0.975 46.141 45.100 0.109 0.000 0.776 204 G HN 1.382 nan 8.290 nan 0.000 0.542 205 V N 0.689 120.693 119.914 0.151 0.000 3.067 205 V HA 0.325 4.443 4.120 -0.004 0.000 0.388 205 V C 1.783 177.967 176.094 0.150 0.000 1.330 205 V CA 0.398 62.786 62.300 0.147 0.000 1.501 205 V CB -0.438 31.446 31.823 0.103 0.000 1.382 205 V HN 0.309 nan 8.190 nan 0.000 0.532 206 S N 1.351 117.177 115.700 0.210 0.000 2.399 206 S HA -0.006 4.461 4.470 -0.004 0.000 0.231 206 S C -0.372 174.268 174.600 0.068 0.000 1.022 206 S CA 1.258 59.621 58.200 0.272 0.000 0.983 206 S CB -1.619 61.938 63.200 0.594 0.000 0.803 206 S HN 0.628 nan 8.310 nan 0.000 0.480 207 P HA 0.054 nan 4.420 nan 0.000 0.236 207 P C 0.870 178.158 177.300 -0.021 0.000 1.172 207 P CA 0.515 63.087 63.100 -0.881 0.000 0.759 207 P CB -0.303 30.639 31.700 -1.265 0.000 0.843 208 N N -0.321 118.476 118.700 0.161 0.000 2.205 208 N HA -0.121 4.617 4.740 -0.004 0.000 0.186 208 N C 0.513 176.380 175.510 0.595 0.000 1.015 208 N CA 1.215 54.501 53.050 0.394 0.000 0.862 208 N CB -0.504 38.145 38.487 0.270 0.000 0.986 208 N HN 0.188 nan 8.380 nan 0.000 0.429 209 D N -0.061 120.576 120.400 0.396 0.000 2.249 209 D HA 0.150 4.788 4.640 -0.004 0.000 0.246 209 D C -1.764 174.713 176.300 0.294 0.000 1.114 209 D CA -2.168 52.021 54.000 0.314 0.000 0.854 209 D CB 1.713 42.669 40.800 0.260 0.000 1.132 209 D HN -0.024 nan 8.370 nan 0.000 0.461 210 P HA -0.133 nan 4.420 nan 0.000 0.221 210 P C 1.511 179.012 177.300 0.334 0.000 1.145 210 P CA 0.286 63.500 63.100 0.190 0.000 0.795 210 P CB 0.400 31.742 31.700 -0.596 0.000 0.775 211 V N -1.064 118.950 119.914 0.167 0.000 2.594 211 V HA -0.235 3.883 4.120 -0.004 0.000 0.253 211 V C 1.978 178.243 176.094 0.286 0.000 1.069 211 V CA 1.334 63.723 62.300 0.147 0.000 1.082 211 V CB -1.278 30.614 31.823 0.115 0.000 0.680 211 V HN -0.015 nan 8.190 nan 0.000 0.469 212 F N 0.562 120.547 119.950 0.058 0.000 2.063 212 F HA -0.293 4.232 4.527 -0.004 0.000 0.298 212 F C 1.746 177.521 175.800 -0.042 0.000 1.105 212 F CA 2.625 60.570 58.000 -0.092 0.000 1.215 212 F CB -0.562 38.144 39.000 -0.490 0.000 0.972 212 F HN 0.356 nan 8.300 nan 0.000 0.483 213 W N -0.296 121.275 121.300 0.452 0.000 2.425 213 W HA -0.052 4.605 4.660 -0.004 0.000 0.277 213 W C 1.999 178.705 176.519 0.312 0.000 1.231 213 W CA 0.293 57.832 57.345 0.323 0.000 1.248 213 W CB -0.926 28.669 29.460 0.226 0.000 1.117 213 W HN 0.044 nan 8.180 nan 0.000 0.568 214 L N -0.599 120.915 121.223 0.486 0.000 2.095 214 L HA -0.155 4.182 4.340 -0.004 0.000 0.204 214 L C 2.610 179.796 176.870 0.527 0.000 1.080 214 L CA 1.858 56.945 54.840 0.412 0.000 0.759 214 L CB -1.499 40.689 42.059 0.215 0.000 0.914 214 L HN 0.049 nan 8.230 nan 0.000 0.439 215 H N -0.289 119.040 119.070 0.431 0.000 2.254 215 H HA -0.229 4.325 4.556 -0.004 0.000 0.294 215 H C 2.253 177.769 175.328 0.315 0.000 1.071 215 H CA 2.348 58.666 56.048 0.450 0.000 1.228 215 H CB -0.552 29.335 29.762 0.209 0.000 1.358 215 H HN 0.387 nan 8.280 nan 0.000 0.495 216 H N -0.501 118.500 119.070 -0.114 0.000 2.492 216 H HA -0.015 4.539 4.556 -0.004 0.000 0.296 216 H C 2.115 177.497 175.328 0.091 0.000 1.095 216 H CA 1.304 57.237 56.048 -0.192 0.000 1.281 216 H CB -0.181 29.378 29.762 -0.338 0.000 1.374 216 H HN 0.536 nan 8.280 nan 0.000 0.545 217 A N -0.379 122.648 122.820 0.345 0.000 2.066 217 A HA -0.165 4.153 4.320 -0.004 0.000 0.218 217 A C 1.900 179.695 177.584 0.351 0.000 1.157 217 A CA 1.039 53.297 52.037 0.367 0.000 0.670 217 A CB -0.490 18.764 19.000 0.424 0.000 0.804 217 A HN 0.534 nan 8.150 nan 0.000 0.453 218 Y N -0.003 120.405 120.300 0.181 0.000 2.314 218 Y HA -0.010 4.538 4.550 -0.004 0.000 0.294 218 Y C 2.234 178.115 175.900 -0.032 0.000 1.119 218 Y CA 1.204 59.288 58.100 -0.026 0.000 1.179 218 Y CB -0.157 38.212 38.460 -0.152 0.000 1.025 218 Y HN 0.042 nan 8.280 nan 0.000 0.541 219 V N 0.562 120.485 119.914 0.016 0.000 2.392 219 V HA -0.320 3.798 4.120 -0.004 0.000 0.249 219 V C 1.967 178.067 176.094 0.011 0.000 1.059 219 V CA 2.386 64.665 62.300 -0.035 0.000 1.051 219 V CB -0.723 31.026 31.823 -0.124 0.000 0.658 219 V HN 0.412 nan 8.190 nan 0.000 0.455 220 D N -0.155 120.309 120.400 0.107 0.000 2.144 220 D HA -0.224 4.414 4.640 -0.004 0.000 0.200 220 D C 2.193 178.609 176.300 0.195 0.000 0.978 220 D CA 1.347 55.516 54.000 0.282 0.000 0.833 220 D CB -0.095 40.918 40.800 0.355 0.000 0.961 220 D HN 0.426 nan 8.370 nan 0.000 0.470 221 K N -0.150 120.191 120.400 -0.100 0.000 2.148 221 K HA -0.059 4.259 4.320 -0.004 0.000 0.204 221 K C 2.055 178.366 176.600 -0.481 0.000 1.050 221 K CA 0.701 56.607 56.287 -0.635 0.000 0.942 221 K CB -0.073 31.756 32.500 -1.117 0.000 0.724 221 K HN 0.197 nan 8.250 nan 0.000 0.446 222 L N -0.197 120.799 121.223 -0.378 0.000 2.046 222 L HA -0.183 4.154 4.340 -0.004 0.000 0.208 222 L C 2.369 179.409 176.870 0.282 0.000 1.077 222 L CA 1.128 55.881 54.840 -0.145 0.000 0.747 222 L CB -0.582 41.409 42.059 -0.114 0.000 0.896 222 L HN 0.448 nan 8.230 nan 0.000 0.432 223 W N 1.211 122.621 121.300 0.183 0.000 2.335 223 W HA -0.235 4.423 4.660 -0.003 0.000 0.311 223 W C 2.532 179.240 176.519 0.315 0.000 1.213 223 W CA 1.595 59.173 57.345 0.389 0.000 1.274 223 W CB -0.538 29.124 29.460 0.338 0.000 1.148 223 W HN 0.126 nan 8.180 nan 0.000 0.498 224 A N -0.144 122.766 122.820 0.150 0.000 1.972 224 A HA -0.208 4.110 4.320 -0.004 0.000 0.219 224 A C 1.871 179.459 177.584 0.006 0.000 1.169 224 A CA 2.010 54.025 52.037 -0.037 0.000 0.635 224 A CB -0.760 18.124 19.000 -0.194 0.000 0.810 224 A HN 0.383 nan 8.150 nan 0.000 0.446 225 E N -1.555 118.637 120.200 -0.013 0.000 2.107 225 E HA -0.150 4.197 4.350 -0.004 0.000 0.191 225 E C 1.598 178.210 176.600 0.021 0.000 0.982 225 E CA 1.256 57.634 56.400 -0.036 0.000 0.809 225 E CB -0.239 29.409 29.700 -0.086 0.000 0.756 225 E HN 0.839 nan 8.360 nan 0.000 0.459 226 W N 1.385 122.630 121.300 -0.093 0.000 2.378 226 W HA -0.193 4.465 4.660 -0.004 0.000 0.313 226 W C 1.983 178.467 176.519 -0.057 0.000 1.197 226 W CA 1.489 58.721 57.345 -0.187 0.000 1.304 226 W CB -0.292 28.726 29.460 -0.737 0.000 1.148 226 W HN 0.007 nan 8.180 nan 0.000 0.494 227 Q N 0.111 119.977 119.800 0.110 0.000 2.217 227 Q HA -0.303 4.034 4.340 -0.004 0.000 0.209 227 Q C 2.336 178.154 176.000 -0.304 0.000 0.988 227 Q CA 2.241 57.931 55.803 -0.187 0.000 0.878 227 Q CB -0.281 28.489 28.738 0.053 0.000 0.909 227 Q HN 0.365 nan 8.270 nan 0.000 0.424 228 R N -0.516 119.855 120.500 -0.214 0.000 2.075 228 R HA -0.051 4.286 4.340 -0.004 0.000 0.226 228 R C 2.136 178.251 176.300 -0.308 0.000 1.114 228 R CA 0.873 56.850 56.100 -0.204 0.000 0.972 228 R CB 0.150 30.373 30.300 -0.128 0.000 0.869 228 R HN -0.021 nan 8.270 nan 0.000 0.437 229 R N -0.297 119.941 120.500 -0.436 0.000 2.081 229 R HA -0.021 4.316 4.340 -0.004 0.000 0.235 229 R C 0.210 175.978 176.300 -0.886 0.000 1.131 229 R CA 1.272 56.980 56.100 -0.654 0.000 0.960 229 R CB -0.059 29.762 30.300 -0.798 0.000 0.856 229 R HN 0.315 nan 8.270 nan 0.000 0.436 230 H N -0.780 117.969 119.070 -0.535 0.000 2.697 230 H HA 0.236 4.789 4.556 -0.004 0.000 0.270 230 H C -2.007 173.032 175.328 -0.481 0.000 1.188 230 H CA -2.200 53.535 56.048 -0.521 0.000 1.322 230 H CB 1.461 30.802 29.762 -0.702 0.000 1.405 230 H HN 0.047 nan 8.280 nan 0.000 0.502 231 P HA -0.070 nan 4.420 nan 0.000 0.222 231 P C 0.899 178.143 177.300 -0.092 0.000 1.153 231 P CA 0.813 63.820 63.100 -0.155 0.000 0.798 231 P CB 0.634 32.263 31.700 -0.118 0.000 0.796 232 D N -1.334 119.027 120.400 -0.064 0.000 2.333 232 D HA 0.044 4.682 4.640 -0.004 0.000 0.208 232 D C 0.509 176.823 176.300 0.022 0.000 0.984 232 D CA 0.659 54.652 54.000 -0.011 0.000 0.873 232 D CB -0.201 40.601 40.800 0.004 0.000 0.935 232 D HN 0.060 nan 8.370 nan 0.000 0.521 233 S N 0.037 115.733 115.700 -0.007 0.000 2.580 233 S HA 0.632 5.099 4.470 -0.004 0.000 0.274 233 S C 0.123 174.838 174.600 0.192 0.000 1.329 233 S CA -0.508 57.760 58.200 0.112 0.000 1.036 233 S CB 1.673 64.933 63.200 0.100 0.000 0.919 233 S HN 0.250 nan 8.310 nan 0.000 0.515 234 A N 1.682 124.707 122.820 0.341 0.000 2.593 234 A HA 0.612 4.930 4.320 -0.004 0.000 0.290 234 A C -1.427 176.293 177.584 0.227 0.000 1.126 234 A CA -0.777 51.451 52.037 0.319 0.000 0.695 234 A CB 0.358 19.474 19.000 0.193 0.000 1.290 234 A HN 0.742 nan 8.150 nan 0.000 0.414 235 Y N 1.041 121.304 120.300 -0.062 0.000 2.717 235 Y HA 0.338 4.886 4.550 -0.003 0.000 0.330 235 Y C 0.255 176.079 175.900 -0.127 0.000 1.217 235 Y CA 1.487 59.334 58.100 -0.421 0.000 1.506 235 Y CB 0.412 38.743 38.460 -0.214 0.000 1.268 235 Y HN 0.889 nan 8.280 nan 0.000 0.561 236 V N 5.074 124.683 119.914 -0.507 0.000 3.078 236 V HA 0.687 4.804 4.120 -0.004 0.000 0.311 236 V C -2.805 172.992 176.094 -0.496 0.000 1.138 236 V CA -2.776 59.427 62.300 -0.162 0.000 1.007 236 V CB 1.775 33.690 31.823 0.152 0.000 1.045 236 V HN 0.661 nan 8.190 nan 0.000 0.432 237 P HA 0.180 nan 4.420 nan 0.000 0.272 237 P C 0.506 177.827 177.300 0.036 0.000 1.230 237 P CA 0.393 63.358 63.100 -0.225 0.000 0.788 237 P CB 0.749 32.218 31.700 -0.385 0.000 0.949 238 T N -2.304 112.297 114.554 0.078 0.000 3.186 238 T HA 0.490 4.838 4.350 -0.004 0.000 0.257 238 T C 0.559 175.309 174.700 0.083 0.000 1.029 238 T CA -0.004 62.161 62.100 0.107 0.000 0.916 238 T CB -1.062 67.869 68.868 0.105 0.000 1.041 238 T HN 0.823 nan 8.240 nan 0.000 0.562 239 G N -1.281 107.559 108.800 0.066 0.000 2.521 239 G HA2 0.469 4.427 3.960 -0.004 0.000 0.589 239 G HA3 0.469 4.427 3.960 -0.004 0.000 0.589 239 G C 0.416 175.347 174.900 0.051 0.000 1.501 239 G CA -0.095 45.039 45.100 0.058 0.000 0.887 239 G HN 1.280 nan 8.290 nan 0.000 0.654 240 G N -0.195 108.633 108.800 0.047 0.000 2.225 240 G HA2 -0.090 3.868 3.960 -0.004 0.000 0.254 240 G HA3 -0.090 3.868 3.960 -0.004 0.000 0.254 240 G C 0.712 175.639 174.900 0.045 0.000 0.988 240 G CA 1.086 46.213 45.100 0.045 0.000 0.625 240 G HN 1.974 nan 8.290 nan 0.000 0.527 241 T N 4.627 119.205 114.554 0.041 0.000 2.761 241 T HA 0.461 4.808 4.350 -0.004 0.000 0.287 241 T C -1.807 172.917 174.700 0.039 0.000 0.931 241 T CA -0.093 62.033 62.100 0.043 0.000 1.164 241 T CB 1.576 70.446 68.868 0.004 0.000 0.876 241 T HN 0.336 nan 8.240 nan 0.000 0.534 242 P HA 0.219 nan 4.420 nan 0.000 0.271 242 P C 0.224 177.546 177.300 0.036 0.000 1.216 242 P CA -0.026 63.096 63.100 0.037 0.000 0.776 242 P CB 0.518 32.237 31.700 0.031 0.000 0.881 243 D N -0.998 119.420 120.400 0.031 0.000 2.946 243 D HA -0.125 4.513 4.640 -0.004 0.000 0.202 243 D C -0.353 175.970 176.300 0.037 0.000 1.068 243 D CA 1.051 55.067 54.000 0.027 0.000 1.011 243 D CB -1.265 39.545 40.800 0.016 0.000 1.105 243 D HN 0.175 nan 8.370 nan 0.000 0.425 244 V N 0.798 120.736 119.914 0.040 0.000 2.588 244 V HA 0.401 4.518 4.120 -0.004 0.000 0.304 244 V C 0.523 176.649 176.094 0.054 0.000 1.042 244 V CA -0.979 61.343 62.300 0.037 0.000 0.877 244 V CB 2.365 34.181 31.823 -0.013 0.000 0.996 244 V HN -0.085 nan 8.190 nan 0.000 0.425 245 V N 4.088 124.067 119.914 0.108 0.000 2.485 245 V HA 0.091 4.208 4.120 -0.004 0.000 0.287 245 V C 0.131 176.334 176.094 0.182 0.000 1.022 245 V CA 0.052 62.443 62.300 0.153 0.000 1.067 245 V CB 0.263 32.214 31.823 0.214 0.000 0.967 245 V HN 0.922 nan 8.190 nan 0.000 0.479 246 D N 2.964 123.446 120.400 0.137 0.000 2.253 246 D HA 0.308 4.946 4.640 -0.004 0.000 0.249 246 D C 1.060 177.462 176.300 0.170 0.000 1.049 246 D CA -0.705 53.392 54.000 0.160 0.000 0.929 246 D CB 1.358 42.208 40.800 0.083 0.000 1.176 246 D HN 0.407 nan 8.370 nan 0.000 0.437 247 L N 2.191 123.557 121.223 0.239 0.000 2.082 247 L HA -0.311 4.027 4.340 -0.004 0.000 0.223 247 L C 0.641 177.479 176.870 -0.053 0.000 1.086 247 L CA 2.068 56.914 54.840 0.010 0.000 0.793 247 L CB -0.455 41.689 42.059 0.142 0.000 0.896 247 L HN 0.459 nan 8.230 nan 0.000 0.441 248 N N -1.051 117.661 118.700 0.020 0.000 2.251 248 N HA 0.099 4.837 4.740 -0.004 0.000 0.217 248 N C -0.590 174.939 175.510 0.032 0.000 1.124 248 N CA -0.200 52.861 53.050 0.017 0.000 0.843 248 N CB 0.224 38.728 38.487 0.028 0.000 1.024 248 N HN 0.524 nan 8.380 nan 0.000 0.501 249 E N 0.988 121.214 120.200 0.044 0.000 2.204 249 E HA 0.122 4.469 4.350 -0.004 0.000 0.276 249 E C 0.087 176.735 176.600 0.081 0.000 0.974 249 E CA -0.549 55.890 56.400 0.065 0.000 0.815 249 E CB 1.334 31.082 29.700 0.079 0.000 1.119 249 E HN 0.149 nan 8.360 nan 0.000 0.393 250 T N 0.079 114.692 114.554 0.098 0.000 2.899 250 T HA 0.373 4.720 4.350 -0.004 0.000 0.295 250 T C 0.257 175.073 174.700 0.194 0.000 1.033 250 T CA -0.478 61.703 62.100 0.134 0.000 1.084 250 T CB 0.614 69.560 68.868 0.130 0.000 0.979 250 T HN 0.310 nan 8.240 nan 0.000 0.532 251 M N 1.552 121.324 119.600 0.287 0.000 2.472 251 M HA 0.439 4.917 4.480 -0.004 0.000 0.331 251 M C 0.084 176.622 176.300 0.397 0.000 1.170 251 M CA -0.915 54.622 55.300 0.395 0.000 1.009 251 M CB 1.943 34.883 32.600 0.567 0.000 1.672 251 M HN 0.599 nan 8.290 nan 0.000 0.453 252 K N 2.329 122.939 120.400 0.351 0.000 2.154 252 K HA 0.259 4.576 4.320 -0.004 0.000 0.264 252 K C -1.816 174.816 176.600 0.054 0.000 1.008 252 K CA -1.127 55.322 56.287 0.269 0.000 0.937 252 K CB 0.639 33.353 32.500 0.357 0.000 1.002 252 K HN 0.266 nan 8.250 nan 0.000 0.469 253 P HA -0.006 nan 4.420 nan 0.000 0.262 253 P C 0.013 177.130 177.300 -0.305 0.000 1.304 253 P CA 0.341 63.309 63.100 -0.221 0.000 0.859 253 P CB 0.279 31.889 31.700 -0.151 0.000 1.310 254 W N 1.245 122.603 121.300 0.097 0.000 2.519 254 W HA 0.068 4.726 4.660 -0.003 0.000 0.313 254 W C 0.769 177.326 176.519 0.063 0.000 1.156 254 W CA 0.391 57.768 57.345 0.052 0.000 1.394 254 W CB -1.804 27.659 29.460 0.005 0.000 1.154 254 W HN 0.110 nan 8.180 nan 0.000 0.498 255 N N -0.798 118.100 118.700 0.330 0.000 2.967 255 N HA -0.162 4.576 4.740 -0.004 0.000 0.241 255 N C 0.586 176.203 175.510 0.180 0.000 0.983 255 N CA 1.800 54.975 53.050 0.209 0.000 0.918 255 N CB -2.106 36.465 38.487 0.141 0.000 1.109 255 N HN 0.403 nan 8.380 nan 0.000 0.567 256 T N -4.587 110.095 114.554 0.213 0.000 2.975 256 T HA 0.410 4.757 4.350 -0.004 0.000 0.261 256 T C 0.340 175.091 174.700 0.085 0.000 0.984 256 T CA 0.198 62.377 62.100 0.131 0.000 0.911 256 T CB 0.970 69.911 68.868 0.122 0.000 1.127 256 T HN 0.045 nan 8.240 nan 0.000 0.514 257 V N 2.321 122.292 119.914 0.096 0.000 2.604 257 V HA 0.756 4.874 4.120 -0.004 0.000 0.305 257 V C -1.402 174.721 176.094 0.049 0.000 1.043 257 V CA -1.167 61.134 62.300 0.001 0.000 0.888 257 V CB 1.823 33.525 31.823 -0.201 0.000 0.995 257 V HN 0.538 nan 8.190 nan 0.000 0.429 258 R N 5.005 125.513 120.500 0.014 0.000 2.854 258 R HA 0.573 4.910 4.340 -0.004 0.000 0.271 258 R C -2.268 173.999 176.300 -0.055 0.000 0.996 258 R CA -1.970 54.135 56.100 0.008 0.000 0.961 258 R CB 0.684 30.987 30.300 0.004 0.000 1.182 258 R HN 0.306 nan 8.270 nan 0.000 0.479 259 P HA -0.282 nan 4.420 nan 0.000 0.217 259 P C 0.914 178.084 177.300 -0.217 0.000 1.148 259 P CA 1.989 64.903 63.100 -0.309 0.000 0.834 259 P CB 0.057 31.160 31.700 -0.995 0.000 0.783 260 A N -0.288 122.430 122.820 -0.170 0.000 1.972 260 A HA -0.198 4.120 4.320 -0.004 0.000 0.219 260 A C 1.872 179.443 177.584 -0.022 0.000 1.169 260 A CA 1.789 53.781 52.037 -0.075 0.000 0.635 260 A CB -1.102 17.871 19.000 -0.044 0.000 0.810 260 A HN 0.144 nan 8.150 nan 0.000 0.446 261 D N -0.547 119.847 120.400 -0.011 0.000 2.323 261 D HA 0.042 4.680 4.640 -0.004 0.000 0.209 261 D C 1.018 177.368 176.300 0.084 0.000 0.973 261 D CA 0.723 54.743 54.000 0.032 0.000 0.874 261 D CB 0.100 40.919 40.800 0.030 0.000 0.930 261 D HN 0.464 nan 8.370 nan 0.000 0.521 262 L N 0.311 121.563 121.223 0.048 0.000 2.857 262 L HA 0.178 4.515 4.340 -0.004 0.000 0.249 262 L C 2.063 178.949 176.870 0.026 0.000 1.172 262 L CA -0.056 54.819 54.840 0.058 0.000 0.980 262 L CB 0.466 42.555 42.059 0.050 0.000 1.299 262 L HN -0.123 nan 8.230 nan 0.000 0.535 263 L N -0.464 120.759 121.223 0.001 0.000 2.056 263 L HA -0.049 4.289 4.340 -0.004 0.000 0.207 263 L C 0.649 177.407 176.870 -0.186 0.000 1.078 263 L CA 1.233 56.005 54.840 -0.114 0.000 0.749 263 L CB -0.083 41.977 42.059 0.002 0.000 0.901 263 L HN 0.319 nan 8.230 nan 0.000 0.433 264 D N -0.533 119.818 120.400 -0.081 0.000 2.359 264 D HA 0.043 4.681 4.640 -0.004 0.000 0.230 264 D C 1.184 177.434 176.300 -0.082 0.000 1.118 264 D CA -0.206 53.730 54.000 -0.107 0.000 0.844 264 D CB 0.800 41.524 40.800 -0.126 0.000 1.059 264 D HN 0.237 nan 8.370 nan 0.000 0.493 265 H N 1.582 120.538 119.070 -0.191 0.000 2.535 265 H HA -0.056 4.498 4.556 -0.003 0.000 0.273 265 H C 1.183 176.249 175.328 -0.437 0.000 0.983 265 H CA 1.105 56.943 56.048 -0.349 0.000 1.238 265 H CB -0.507 28.937 29.762 -0.530 0.000 1.412 265 H HN 0.351 nan 8.280 nan 0.000 0.562 266 T N -1.804 112.200 114.554 -0.917 0.000 3.139 266 T HA 0.146 4.494 4.350 -0.004 0.000 0.267 266 T C 1.884 176.347 174.700 -0.396 0.000 1.164 266 T CA 0.665 62.392 62.100 -0.622 0.000 1.075 266 T CB -0.393 68.188 68.868 -0.480 0.000 0.904 266 T HN 0.473 nan 8.240 nan 0.000 0.540 267 A N -0.416 122.153 122.820 -0.419 0.000 2.132 267 A HA 0.366 4.683 4.320 -0.004 0.000 0.213 267 A C 1.461 178.631 177.584 -0.690 0.000 1.154 267 A CA 0.123 51.833 52.037 -0.544 0.000 0.753 267 A CB -0.279 18.315 19.000 -0.677 0.000 0.826 267 A HN 0.644 nan 8.150 nan 0.000 0.469 268 Y N -2.394 117.739 120.300 -0.279 0.000 2.638 268 Y HA 0.336 4.884 4.550 -0.003 0.000 0.275 268 Y C 0.519 176.419 175.900 -0.001 0.000 1.122 268 Y CA -0.202 57.823 58.100 -0.125 0.000 1.266 268 Y CB 0.284 38.716 38.460 -0.047 0.000 1.317 268 Y HN 0.424 nan 8.280 nan 0.000 0.501 269 Y N -2.373 117.988 120.300 0.102 0.000 2.871 269 Y HA 0.715 5.263 4.550 -0.004 0.000 0.331 269 Y C -0.723 175.169 175.900 -0.014 0.000 1.378 269 Y CA -1.607 56.500 58.100 0.012 0.000 1.079 269 Y CB 0.852 39.298 38.460 -0.022 0.000 1.441 269 Y HN -0.154 nan 8.280 nan 0.000 0.446 270 T N -1.740 112.939 114.554 0.207 0.000 2.816 270 T HA 0.736 5.084 4.350 -0.004 0.000 0.299 270 T C -1.531 173.202 174.700 0.055 0.000 1.230 270 T CA -0.806 61.386 62.100 0.153 0.000 1.007 270 T CB 1.897 70.828 68.868 0.106 0.000 1.289 270 T HN 0.528 nan 8.240 nan 0.000 0.508 271 F N 1.291 121.425 119.950 0.307 0.000 2.483 271 F HA 0.381 4.905 4.527 -0.004 0.000 0.329 271 F C 1.506 177.434 175.800 0.213 0.000 1.064 271 F CA -0.796 57.363 58.000 0.265 0.000 0.986 271 F CB 1.280 40.384 39.000 0.173 0.000 1.218 271 F HN 0.751 nan 8.300 nan 0.000 0.484 272 D N 0.791 121.448 120.400 0.428 0.000 2.123 272 D HA 0.021 4.659 4.640 -0.004 0.000 0.196 272 D C 0.293 176.732 176.300 0.231 0.000 0.992 272 D CA 1.383 55.541 54.000 0.264 0.000 0.833 272 D CB -0.257 40.675 40.800 0.220 0.000 0.954 272 D HN 0.461 nan 8.370 nan 0.000 0.455 273 A N -1.131 121.851 122.820 0.271 0.000 2.604 273 A HA 0.636 4.954 4.320 -0.004 0.000 0.295 273 A C -1.266 176.390 177.584 0.120 0.000 1.067 273 A CA -0.832 51.307 52.037 0.171 0.000 0.683 273 A CB 0.929 20.006 19.000 0.128 0.000 1.281 273 A HN 0.116 nan 8.150 nan 0.000 0.407 274 L N 0.000 121.257 121.223 0.056 0.000 2.949 274 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 274 L CA 0.000 54.822 54.840 -0.030 0.000 0.813 274 L CB 0.000 42.051 42.059 -0.014 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502