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 2zwf_1_A 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 DALEHH 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 0.000 174.742 174.700 0.070 0.000 1.109 2 T CA 0.000 62.139 62.100 0.064 0.000 1.349 2 T CB 0.000 68.902 68.868 0.057 0.000 0.612 3 V N 2.699 122.642 119.914 0.048 0.000 2.370 3 V HA 0.576 4.705 4.120 0.015 0.000 0.283 3 V C 0.096 176.218 176.094 0.047 0.000 1.023 3 V CA -0.853 61.480 62.300 0.055 0.000 0.857 3 V CB 1.326 33.187 31.823 0.064 0.000 0.985 3 V HN 0.325 nan 8.190 nan 0.000 0.443 4 R N 4.061 124.587 120.500 0.045 0.000 2.254 4 R HA 0.516 4.865 4.340 0.015 0.000 0.318 4 R C -0.515 175.967 176.300 0.303 0.000 1.031 4 R CA -0.530 55.640 56.100 0.118 0.000 0.905 4 R CB 1.400 31.735 30.300 0.059 0.000 1.050 4 R HN 0.624 nan 8.270 nan 0.000 0.456 5 K N 1.583 122.059 120.400 0.126 0.000 2.156 5 K HA 0.178 4.507 4.320 0.015 0.000 0.250 5 K C -0.168 176.133 176.600 -0.498 0.000 0.955 5 K CA -1.026 55.247 56.287 -0.023 0.000 0.855 5 K CB 1.154 33.623 32.500 -0.052 0.000 1.101 5 K HN 0.336 nan 8.250 nan 0.000 0.434 6 N N 2.455 120.697 118.700 -0.763 0.000 2.447 6 N HA -0.093 4.657 4.740 0.015 0.000 0.263 6 N C 0.734 175.970 175.510 -0.456 0.000 1.226 6 N CA 0.443 52.868 53.050 -1.042 0.000 0.906 6 N CB 1.124 39.305 38.487 -0.510 0.000 1.060 6 N HN 0.582 nan 8.380 nan 0.000 0.468 7 Q N 4.233 123.819 119.800 -0.357 0.000 2.173 7 Q HA -0.169 4.180 4.340 0.015 0.000 0.208 7 Q C 1.558 177.551 176.000 -0.012 0.000 0.989 7 Q CA 2.313 58.059 55.803 -0.096 0.000 0.872 7 Q CB -0.600 28.052 28.738 -0.143 0.000 0.909 7 Q HN 0.587 nan 8.270 nan 0.000 0.420 8 A N 0.629 123.398 122.820 -0.086 0.000 2.125 8 A HA -0.108 4.221 4.320 0.015 0.000 0.219 8 A C 2.117 179.681 177.584 -0.033 0.000 1.156 8 A CA 1.593 53.608 52.037 -0.038 0.000 0.671 8 A CB -0.827 18.147 19.000 -0.044 0.000 0.794 8 A HN 0.657 nan 8.150 nan 0.000 0.459 9 T N -2.897 111.618 114.554 -0.064 0.000 3.069 9 T HA 0.451 4.810 4.350 0.015 0.000 0.252 9 T C 0.433 175.098 174.700 -0.059 0.000 1.053 9 T CA -0.374 61.694 62.100 -0.054 0.000 0.964 9 T CB -0.437 68.397 68.868 -0.057 0.000 1.005 9 T HN 0.199 nan 8.240 nan 0.000 0.532 10 L N 3.311 124.488 121.223 -0.075 0.000 2.467 10 L HA 0.335 4.684 4.340 0.015 0.000 0.270 10 L C 1.264 178.072 176.870 -0.104 0.000 1.205 10 L CA -0.596 54.177 54.840 -0.112 0.000 0.828 10 L CB 0.563 42.501 42.059 -0.201 0.000 1.101 10 L HN 0.346 nan 8.230 nan 0.000 0.479 11 T N -1.078 113.417 114.554 -0.098 0.000 2.816 11 T HA 0.355 4.714 4.350 0.015 0.000 0.282 11 T C 1.166 175.800 174.700 -0.109 0.000 0.993 11 T CA -0.223 61.828 62.100 -0.081 0.000 0.994 11 T CB 1.484 70.317 68.868 -0.058 0.000 1.025 11 T HN 0.640 nan 8.240 nan 0.000 0.529 12 A N 0.649 123.418 122.820 -0.085 0.000 1.917 12 A HA -0.163 4.167 4.320 0.015 0.000 0.219 12 A C 2.001 179.528 177.584 -0.095 0.000 1.182 12 A CA 2.406 54.388 52.037 -0.092 0.000 0.633 12 A CB -1.425 17.540 19.000 -0.059 0.000 0.819 12 A HN 1.060 nan 8.150 nan 0.000 0.448 13 D N -0.811 119.546 120.400 -0.071 0.000 2.144 13 D HA -0.152 4.497 4.640 0.015 0.000 0.200 13 D C 1.816 178.077 176.300 -0.067 0.000 0.978 13 D CA 1.629 55.594 54.000 -0.059 0.000 0.833 13 D CB -0.230 40.545 40.800 -0.041 0.000 0.961 13 D HN 0.626 nan 8.370 nan 0.000 0.470 14 E N -0.158 119.992 120.200 -0.083 0.000 2.110 14 E HA -0.161 4.198 4.350 0.015 0.000 0.193 14 E C 2.126 178.653 176.600 -0.122 0.000 0.988 14 E CA 0.843 57.192 56.400 -0.085 0.000 0.804 14 E CB 0.057 29.696 29.700 -0.101 0.000 0.745 14 E HN 0.299 nan 8.360 nan 0.000 0.458 15 K N 0.574 120.831 120.400 -0.239 0.000 2.026 15 K HA -0.170 4.159 4.320 0.015 0.000 0.208 15 K C 2.253 178.765 176.600 -0.147 0.000 1.048 15 K CA 1.169 57.224 56.287 -0.387 0.000 0.929 15 K CB -0.131 32.037 32.500 -0.553 0.000 0.713 15 K HN -0.019 nan 8.250 nan 0.000 0.439 16 R N 1.371 121.806 120.500 -0.107 0.000 2.073 16 R HA -0.131 4.218 4.340 0.015 0.000 0.234 16 R C 2.100 178.386 176.300 -0.023 0.000 1.134 16 R CA 1.585 57.649 56.100 -0.059 0.000 0.952 16 R CB -0.013 30.253 30.300 -0.056 0.000 0.850 16 R HN 0.107 nan 8.270 nan 0.000 0.433 17 R N -0.721 119.775 120.500 -0.007 0.000 2.090 17 R HA -0.111 4.238 4.340 0.015 0.000 0.228 17 R C 2.179 178.510 176.300 0.052 0.000 1.110 17 R CA 1.426 57.532 56.100 0.010 0.000 0.973 17 R CB -0.383 29.922 30.300 0.009 0.000 0.869 17 R HN 0.250 nan 8.270 nan 0.000 0.440 18 F N 1.096 121.014 119.950 -0.053 0.000 2.113 18 F HA -0.174 4.359 4.527 0.009 0.000 0.297 18 F C 1.967 177.809 175.800 0.071 0.000 1.103 18 F CA 1.179 59.179 58.000 0.001 0.000 1.248 18 F CB -0.322 38.679 39.000 0.002 0.000 0.999 18 F HN -0.296 nan 8.300 nan 0.000 0.475 19 V N 0.877 120.832 119.914 0.068 0.000 2.287 19 V HA -0.348 3.781 4.120 0.015 0.000 0.248 19 V C 2.802 178.850 176.094 -0.076 0.000 1.053 19 V CA 2.030 64.334 62.300 0.007 0.000 1.027 19 V CB -1.623 30.205 31.823 0.009 0.000 0.646 19 V HN 0.515 nan 8.190 nan 0.000 0.447 20 A N -0.245 122.538 122.820 -0.062 0.000 1.902 20 A HA -0.116 4.214 4.320 0.015 0.000 0.217 20 A C 2.408 179.961 177.584 -0.053 0.000 1.181 20 A CA 2.135 54.141 52.037 -0.051 0.000 0.623 20 A CB -0.784 18.192 19.000 -0.039 0.000 0.818 20 A HN 0.592 nan 8.150 nan 0.000 0.443 21 A N -0.630 122.135 122.820 -0.092 0.000 1.902 21 A HA 0.021 4.350 4.320 0.015 0.000 0.217 21 A C 2.226 179.740 177.584 -0.117 0.000 1.181 21 A CA 1.712 53.681 52.037 -0.113 0.000 0.623 21 A CB -0.891 18.021 19.000 -0.146 0.000 0.818 21 A HN 0.371 nan 8.150 nan 0.000 0.443 22 V N 0.153 119.964 119.914 -0.172 0.000 2.295 22 V HA -0.255 3.874 4.120 0.015 0.000 0.246 22 V C 2.539 178.755 176.094 0.203 0.000 1.049 22 V CA 1.972 64.277 62.300 0.007 0.000 1.024 22 V CB -0.702 31.078 31.823 -0.071 0.000 0.648 22 V HN 0.577 nan 8.190 nan 0.000 0.447 23 L N -0.119 121.204 121.223 0.167 0.000 2.141 23 L HA -0.158 4.191 4.340 0.015 0.000 0.209 23 L C 2.598 179.559 176.870 0.152 0.000 1.094 23 L CA 1.511 56.492 54.840 0.235 0.000 0.763 23 L CB -0.462 41.664 42.059 0.111 0.000 0.908 23 L HN 0.401 nan 8.230 nan 0.000 0.437 24 E N 0.906 121.155 120.200 0.080 0.000 2.072 24 E HA -0.169 4.190 4.350 0.015 0.000 0.190 24 E C 2.175 178.826 176.600 0.085 0.000 0.982 24 E CA 1.200 57.636 56.400 0.060 0.000 0.803 24 E CB -0.246 29.466 29.700 0.020 0.000 0.755 24 E HN 0.370 nan 8.360 nan 0.000 0.453 25 L N 0.205 121.491 121.223 0.105 0.000 2.079 25 L HA -0.179 4.170 4.340 0.015 0.000 0.210 25 L C 2.498 179.514 176.870 0.243 0.000 1.081 25 L CA 1.541 56.484 54.840 0.172 0.000 0.752 25 L CB -0.478 41.708 42.059 0.212 0.000 0.896 25 L HN 0.133 nan 8.230 nan 0.000 0.433 26 K N 0.658 121.185 120.400 0.211 0.000 2.001 26 K HA -0.194 4.135 4.320 0.015 0.000 0.208 26 K C 2.283 178.922 176.600 0.065 0.000 1.048 26 K CA 1.288 57.620 56.287 0.075 0.000 0.932 26 K CB -0.217 32.228 32.500 -0.092 0.000 0.715 26 K HN -0.001 nan 8.250 nan 0.000 0.437 27 R N 0.339 120.886 120.500 0.079 0.000 2.103 27 R HA -0.131 4.218 4.340 0.015 0.000 0.242 27 R C 1.929 178.264 176.300 0.057 0.000 1.142 27 R CA 2.109 58.244 56.100 0.059 0.000 0.960 27 R CB -0.463 29.872 30.300 0.058 0.000 0.858 27 R HN 0.446 nan 8.270 nan 0.000 0.439 28 S N -1.615 114.129 115.700 0.073 0.000 2.561 28 S HA 0.101 4.580 4.470 0.015 0.000 0.225 28 S C 1.325 175.969 174.600 0.073 0.000 0.977 28 S CA 0.690 58.929 58.200 0.066 0.000 0.926 28 S CB 0.512 63.752 63.200 0.066 0.000 0.769 28 S HN 0.639 nan 8.310 nan 0.000 0.533 29 G N 1.642 110.497 108.800 0.091 0.000 2.213 29 G HA2 -0.292 3.677 3.960 0.015 0.000 0.236 29 G HA3 -0.292 3.677 3.960 0.015 0.000 0.236 29 G C 1.027 176.012 174.900 0.142 0.000 0.991 29 G CA 0.231 45.389 45.100 0.095 0.000 0.629 29 G HN 0.524 nan 8.290 nan 0.000 0.517 30 R N -1.040 119.568 120.500 0.181 0.000 2.090 30 R HA 0.107 4.456 4.340 0.015 0.000 0.228 30 R C 2.152 178.690 176.300 0.397 0.000 1.110 30 R CA 1.310 57.546 56.100 0.226 0.000 0.973 30 R CB -0.373 30.065 30.300 0.229 0.000 0.869 30 R HN 0.470 nan 8.270 nan 0.000 0.440 31 Y N 2.319 122.806 120.300 0.312 0.000 2.114 31 Y HA -0.298 4.261 4.550 0.015 0.000 0.282 31 Y C 1.733 177.862 175.900 0.381 0.000 1.165 31 Y CA 1.871 60.222 58.100 0.419 0.000 1.148 31 Y CB -0.129 38.477 38.460 0.243 0.000 0.972 31 Y HN 0.017 nan 8.280 nan 0.000 0.504 32 D N -0.145 120.486 120.400 0.384 0.000 2.218 32 D HA -0.148 4.501 4.640 0.015 0.000 0.204 32 D C 1.902 178.314 176.300 0.186 0.000 0.976 32 D CA 1.197 55.346 54.000 0.248 0.000 0.853 32 D CB -0.123 40.761 40.800 0.140 0.000 0.939 32 D HN 0.476 nan 8.370 nan 0.000 0.481 33 E N -0.313 119.978 120.200 0.152 0.000 2.208 33 E HA -0.080 4.279 4.350 0.015 0.000 0.193 33 E C 1.997 178.635 176.600 0.063 0.000 0.988 33 E CA 0.194 56.627 56.400 0.056 0.000 0.828 33 E CB -0.313 29.361 29.700 -0.044 0.000 0.763 33 E HN 0.404 nan 8.360 nan 0.000 0.478 34 F N 0.568 120.606 119.950 0.146 0.000 2.146 34 F HA -0.176 4.356 4.527 0.009 0.000 0.298 34 F C 2.461 178.456 175.800 0.326 0.000 1.096 34 F CA 0.735 58.891 58.000 0.260 0.000 1.275 34 F CB -0.609 38.434 39.000 0.072 0.000 1.008 34 F HN -0.147 nan 8.300 nan 0.000 0.480 35 V N 0.173 120.277 119.914 0.317 0.000 2.332 35 V HA -0.323 3.806 4.120 0.015 0.000 0.248 35 V C 2.496 178.727 176.094 0.229 0.000 1.055 35 V CA 2.116 64.541 62.300 0.208 0.000 1.038 35 V CB -0.702 31.221 31.823 0.167 0.000 0.651 35 V HN 0.271 nan 8.190 nan 0.000 0.450 36 R N -0.322 120.293 120.500 0.193 0.000 2.075 36 R HA -0.146 4.203 4.340 0.015 0.000 0.232 36 R C 2.458 178.861 176.300 0.172 0.000 1.126 36 R CA 1.957 58.143 56.100 0.143 0.000 0.963 36 R CB -0.464 29.893 30.300 0.095 0.000 0.858 36 R HN 0.540 nan 8.270 nan 0.000 0.435 37 T N 0.271 114.961 114.554 0.228 0.000 2.684 37 T HA -0.214 4.145 4.350 0.015 0.000 0.267 37 T C 1.615 176.515 174.700 0.333 0.000 1.036 37 T CA 1.583 63.853 62.100 0.283 0.000 1.148 37 T CB -0.484 68.564 68.868 0.299 0.000 0.863 37 T HN 0.449 nan 8.240 nan 0.000 0.436 38 H N 1.140 120.330 119.070 0.200 0.000 2.353 38 H HA -0.063 4.501 4.556 0.014 0.000 0.300 38 H C 2.368 177.772 175.328 0.127 0.000 1.090 38 H CA 1.812 57.926 56.048 0.109 0.000 1.327 38 H CB -0.321 29.468 29.762 0.045 0.000 1.383 38 H HN 0.247 nan 8.280 nan 0.000 0.508 39 N N 0.662 119.430 118.700 0.115 0.000 2.120 39 N HA -0.139 4.610 4.740 0.015 0.000 0.188 39 N C 1.907 177.371 175.510 -0.076 0.000 1.024 39 N CA 1.597 54.651 53.050 0.006 0.000 0.852 39 N CB -0.109 38.427 38.487 0.082 0.000 1.003 39 N HN 0.507 nan 8.380 nan 0.000 0.424 40 E N -1.166 119.021 120.200 -0.023 0.000 2.085 40 E HA -0.169 4.190 4.350 0.015 0.000 0.194 40 E C 1.649 178.097 176.600 -0.253 0.000 0.994 40 E CA 1.067 57.393 56.400 -0.123 0.000 0.801 40 E CB -0.220 29.422 29.700 -0.096 0.000 0.743 40 E HN 0.423 nan 8.360 nan 0.000 0.453 41 F N 0.552 120.364 119.950 -0.230 0.000 2.146 41 F HA -0.110 4.429 4.527 0.019 0.000 0.298 41 F C 2.277 177.886 175.800 -0.318 0.000 1.096 41 F CA 0.774 58.592 58.000 -0.304 0.000 1.275 41 F CB -0.055 38.637 39.000 -0.514 0.000 1.008 41 F HN 0.002 nan 8.300 nan 0.000 0.480 42 I N -0.280 120.111 120.570 -0.298 0.000 2.394 42 I HA -0.294 3.885 4.170 0.015 0.000 0.251 42 I C 1.991 177.952 176.117 -0.260 0.000 1.136 42 I CA 1.146 62.177 61.300 -0.447 0.000 1.425 42 I CB -0.042 37.575 38.000 -0.639 0.000 1.079 42 I HN 0.142 nan 8.210 nan 0.000 0.425 43 M N -0.660 118.816 119.600 -0.208 0.000 2.562 43 M HA -0.071 4.418 4.480 0.015 0.000 0.257 43 M C 1.981 178.181 176.300 -0.168 0.000 1.099 43 M CA 1.205 56.409 55.300 -0.160 0.000 1.099 43 M CB -0.085 32.437 32.600 -0.130 0.000 1.427 43 M HN 0.331 nan 8.290 nan 0.000 0.489 44 S N -2.234 113.343 115.700 -0.205 0.000 2.539 44 S HA 0.087 4.566 4.470 0.015 0.000 0.226 44 S C 0.411 174.912 174.600 -0.165 0.000 1.054 44 S CA -0.434 57.643 58.200 -0.204 0.000 0.910 44 S CB -0.002 63.021 63.200 -0.296 0.000 0.818 44 S HN 0.202 nan 8.310 nan 0.000 0.490 45 D N 4.041 124.358 120.400 -0.139 0.000 2.368 45 D HA 0.250 4.900 4.640 0.015 0.000 0.268 45 D C 0.212 176.448 176.300 -0.107 0.000 1.298 45 D CA 0.746 54.696 54.000 -0.082 0.000 0.938 45 D CB 0.783 41.583 40.800 -0.001 0.000 1.101 45 D HN 0.601 nan 8.370 nan 0.000 0.509 46 T N -1.217 113.273 114.554 -0.106 0.000 2.908 46 T HA 0.245 4.604 4.350 0.015 0.000 0.290 46 T C 0.787 175.411 174.700 -0.128 0.000 1.034 46 T CA -0.925 61.097 62.100 -0.130 0.000 1.010 46 T CB 2.047 70.845 68.868 -0.116 0.000 1.068 46 T HN -0.090 nan 8.240 nan 0.000 0.481 47 D N 1.034 121.335 120.400 -0.165 0.000 2.263 47 D HA -0.054 4.595 4.640 0.015 0.000 0.208 47 D C 1.897 178.137 176.300 -0.100 0.000 0.971 47 D CA 1.566 55.474 54.000 -0.154 0.000 0.867 47 D CB 0.043 40.724 40.800 -0.200 0.000 0.929 47 D HN 0.714 nan 8.370 nan 0.000 0.492 48 S N -1.360 114.287 115.700 -0.090 0.000 2.539 48 S HA 0.420 4.899 4.470 0.015 0.000 0.221 48 S C 0.818 175.388 174.600 -0.050 0.000 0.987 48 S CA -0.032 58.129 58.200 -0.065 0.000 0.929 48 S CB 1.237 64.396 63.200 -0.068 0.000 0.832 48 S HN 0.162 nan 8.310 nan 0.000 0.492 49 G N 0.517 109.285 108.800 -0.053 0.000 3.058 49 G HA2 0.495 4.464 3.960 0.015 0.000 0.282 49 G HA3 0.495 4.464 3.960 0.015 0.000 0.282 49 G C -1.532 173.347 174.900 -0.036 0.000 1.248 49 G CA -0.772 44.302 45.100 -0.043 0.000 0.822 49 G HN 0.285 nan 8.290 nan 0.000 0.579 50 E N 0.456 120.634 120.200 -0.036 0.000 2.415 50 E HA 0.279 4.639 4.350 0.015 0.000 0.263 50 E C -0.122 176.462 176.600 -0.027 0.000 0.995 50 E CA 0.153 56.539 56.400 -0.022 0.000 0.915 50 E CB 0.294 29.976 29.700 -0.029 0.000 0.951 50 E HN 0.461 nan 8.360 nan 0.000 0.449 51 R N 2.368 122.868 120.500 0.000 0.000 2.533 51 R HA 0.390 4.739 4.340 0.015 0.000 0.288 51 R C -0.562 175.761 176.300 0.038 0.000 1.039 51 R CA -0.826 55.276 56.100 0.003 0.000 0.909 51 R CB 1.703 31.996 30.300 -0.011 0.000 1.195 51 R HN 0.394 nan 8.270 nan 0.000 0.438 52 T N 0.779 115.352 114.554 0.031 0.000 3.250 52 T HA 0.134 4.494 4.350 0.015 0.000 0.265 52 T C 1.399 175.976 174.700 -0.205 0.000 0.973 52 T CA 0.646 62.759 62.100 0.022 0.000 1.040 52 T CB 0.394 69.335 68.868 0.122 0.000 1.167 52 T HN 0.721 nan 8.240 nan 0.000 0.471 53 G N 0.469 108.962 108.800 -0.511 0.000 2.603 53 G HA2 0.180 4.149 3.960 0.015 0.000 0.214 53 G HA3 0.180 4.149 3.960 0.015 0.000 0.214 53 G C 0.240 174.807 174.900 -0.555 0.000 1.140 53 G CA 0.319 44.700 45.100 -1.197 0.000 0.800 53 G HN 0.463 nan 8.290 nan 0.000 0.533 54 H N -2.338 116.741 119.070 0.015 0.000 2.949 54 H HA 0.482 5.048 4.556 0.016 0.000 0.356 54 H C 0.221 175.573 175.328 0.040 0.000 1.212 54 H CA -0.661 55.484 56.048 0.163 0.000 1.136 54 H CB 0.853 30.698 29.762 0.139 0.000 1.869 54 H HN 0.157 nan 8.280 nan 0.000 0.556 55 R N -0.036 120.535 120.500 0.119 0.000 3.405 55 R HA -0.177 4.172 4.340 0.015 0.000 0.258 55 R C -1.120 175.156 176.300 -0.039 0.000 1.030 55 R CA 0.867 56.935 56.100 -0.053 0.000 0.691 55 R CB -2.825 27.313 30.300 -0.270 0.000 1.093 55 R HN 0.728 nan 8.270 nan 0.000 0.448 56 S N -3.251 112.465 115.700 0.027 0.000 2.595 56 S HA 0.499 4.978 4.470 0.015 0.000 0.270 56 S C -2.507 172.154 174.600 0.102 0.000 1.145 56 S CA -1.061 57.178 58.200 0.065 0.000 0.825 56 S CB 2.400 65.643 63.200 0.072 0.000 1.107 56 S HN -0.116 nan 8.310 nan 0.000 0.461 57 P HA -0.091 nan 4.420 nan 0.000 0.218 57 P C 1.373 178.859 177.300 0.311 0.000 1.148 57 P CA 1.894 65.058 63.100 0.107 0.000 0.822 57 P CB -0.387 31.248 31.700 -0.109 0.000 0.784 58 S N -1.824 114.073 115.700 0.328 0.000 2.607 58 S HA -0.060 4.419 4.470 0.015 0.000 0.224 58 S C 1.641 176.428 174.600 0.311 0.000 0.969 58 S CA -0.262 58.166 58.200 0.379 0.000 0.927 58 S CB -1.596 61.802 63.200 0.330 0.000 0.772 58 S HN -0.014 nan 8.310 nan 0.000 0.533 59 F N 2.652 122.653 119.950 0.087 0.000 2.115 59 F HA -0.153 4.386 4.527 0.020 0.000 0.300 59 F C 1.596 177.480 175.800 0.141 0.000 1.092 59 F CA 1.382 59.423 58.000 0.069 0.000 1.245 59 F CB -0.439 38.522 39.000 -0.066 0.000 0.995 59 F HN 0.204 nan 8.300 nan 0.000 0.481 60 L N 0.577 121.682 121.223 -0.197 0.000 2.007 60 L HA -0.082 4.267 4.340 0.015 0.000 0.205 60 L C -0.250 176.476 176.870 -0.240 0.000 1.073 60 L CA 1.201 55.714 54.840 -0.544 0.000 0.744 60 L CB -2.104 39.293 42.059 -1.104 0.000 0.898 60 L HN 0.079 nan 8.230 nan 0.000 0.435 61 P HA -0.229 nan 4.420 nan 0.000 0.218 61 P C 1.302 178.712 177.300 0.183 0.000 1.149 61 P CA 1.428 64.661 63.100 0.221 0.000 0.817 61 P CB -0.119 31.699 31.700 0.197 0.000 0.785 62 W N 0.889 122.217 121.300 0.046 0.000 2.355 62 W HA -0.188 4.488 4.660 0.027 0.000 0.309 62 W C 2.391 178.932 176.519 0.036 0.000 1.206 62 W CA 1.780 59.169 57.345 0.074 0.000 1.284 62 W CB -0.954 28.498 29.460 -0.013 0.000 1.145 62 W HN 0.041 nan 8.180 nan 0.000 0.502 63 H N -0.908 118.343 119.070 0.302 0.000 2.457 63 H HA -0.073 4.492 4.556 0.015 0.000 0.294 63 H C 2.162 177.594 175.328 0.173 0.000 1.064 63 H CA 2.008 58.185 56.048 0.216 0.000 1.330 63 H CB -0.274 29.460 29.762 -0.047 0.000 1.395 63 H HN 0.104 nan 8.280 nan 0.000 0.541 64 R N 0.573 121.221 120.500 0.246 0.000 2.073 64 R HA -0.159 4.190 4.340 0.015 0.000 0.234 64 R C 2.222 178.531 176.300 0.015 0.000 1.134 64 R CA 1.518 57.752 56.100 0.223 0.000 0.952 64 R CB 0.056 30.562 30.300 0.345 0.000 0.850 64 R HN 0.079 nan 8.270 nan 0.000 0.433 65 R N -0.217 120.164 120.500 -0.197 0.000 2.090 65 R HA -0.097 4.252 4.340 0.015 0.000 0.228 65 R C 1.916 178.050 176.300 -0.276 0.000 1.110 65 R CA 1.442 57.234 56.100 -0.513 0.000 0.973 65 R CB -0.887 28.701 30.300 -1.187 0.000 0.869 65 R HN 0.295 nan 8.270 nan 0.000 0.440 66 F N 0.151 119.936 119.950 -0.274 0.000 2.126 66 F HA -0.127 4.412 4.527 0.019 0.000 0.299 66 F C 1.548 177.501 175.800 0.256 0.000 1.096 66 F CA 1.327 59.336 58.000 0.016 0.000 1.255 66 F CB -0.426 38.392 39.000 -0.303 0.000 0.997 66 F HN 0.055 nan 8.300 nan 0.000 0.479 67 L N -0.183 121.203 121.223 0.272 0.000 2.093 67 L HA -0.179 4.170 4.340 0.015 0.000 0.208 67 L C 2.374 179.285 176.870 0.068 0.000 1.085 67 L CA 1.377 56.366 54.840 0.249 0.000 0.755 67 L CB -0.905 41.344 42.059 0.318 0.000 0.904 67 L HN 0.177 nan 8.230 nan 0.000 0.435 68 L N -0.990 120.235 121.223 0.003 0.000 2.046 68 L HA -0.226 4.123 4.340 0.015 0.000 0.208 68 L C 2.149 178.994 176.870 -0.042 0.000 1.077 68 L CA 1.027 55.830 54.840 -0.062 0.000 0.747 68 L CB -0.567 41.382 42.059 -0.184 0.000 0.896 68 L HN 0.278 nan 8.230 nan 0.000 0.432 69 D N -0.374 120.037 120.400 0.019 0.000 2.123 69 D HA -0.241 4.408 4.640 0.015 0.000 0.196 69 D C 1.881 178.239 176.300 0.098 0.000 0.992 69 D CA 1.310 55.400 54.000 0.149 0.000 0.833 69 D CB -0.244 40.795 40.800 0.398 0.000 0.954 69 D HN 0.200 nan 8.370 nan 0.000 0.455 70 F N 1.547 121.296 119.950 -0.335 0.000 2.146 70 F HA -0.093 4.447 4.527 0.023 0.000 0.298 70 F C 2.311 177.776 175.800 -0.557 0.000 1.096 70 F CA 1.344 58.787 58.000 -0.928 0.000 1.275 70 F CB -0.087 37.904 39.000 -1.681 0.000 1.008 70 F HN -0.106 nan 8.300 nan 0.000 0.480 71 E N -0.263 119.731 120.200 -0.343 0.000 2.077 71 E HA -0.275 4.085 4.350 0.015 0.000 0.193 71 E C 2.148 178.600 176.600 -0.246 0.000 0.989 71 E CA 1.556 57.786 56.400 -0.282 0.000 0.800 71 E CB -0.140 29.485 29.700 -0.126 0.000 0.746 71 E HN 0.587 nan 8.360 nan 0.000 0.452 72 Q N -0.317 119.385 119.800 -0.163 0.000 2.124 72 Q HA -0.136 4.213 4.340 0.015 0.000 0.202 72 Q C 2.151 178.071 176.000 -0.132 0.000 0.977 72 Q CA 1.273 57.019 55.803 -0.095 0.000 0.850 72 Q CB -0.092 28.628 28.738 -0.029 0.000 0.901 72 Q HN 0.315 nan 8.270 nan 0.000 0.429 73 A N 0.826 123.525 122.820 -0.202 0.000 1.898 73 A HA -0.130 4.199 4.320 0.015 0.000 0.216 73 A C 2.059 179.460 177.584 -0.305 0.000 1.181 73 A CA 0.899 52.815 52.037 -0.201 0.000 0.620 73 A CB -0.611 18.299 19.000 -0.150 0.000 0.819 73 A HN 0.274 nan 8.150 nan 0.000 0.442 74 L N -0.831 120.089 121.223 -0.504 0.000 2.042 74 L HA -0.282 4.068 4.340 0.015 0.000 0.210 74 L C 2.833 179.578 176.870 -0.208 0.000 1.076 74 L CA 1.738 56.333 54.840 -0.409 0.000 0.749 74 L CB -0.545 41.244 42.059 -0.449 0.000 0.893 74 L HN 0.488 nan 8.230 nan 0.000 0.432 75 Q N -0.711 118.988 119.800 -0.168 0.000 2.291 75 Q HA -0.150 4.199 4.340 0.015 0.000 0.205 75 Q C 2.372 178.330 176.000 -0.069 0.000 0.970 75 Q CA 1.484 57.232 55.803 -0.091 0.000 0.876 75 Q CB -0.036 28.662 28.738 -0.066 0.000 0.935 75 Q HN 0.598 nan 8.270 nan 0.000 0.455 76 S N -0.711 114.943 115.700 -0.076 0.000 2.447 76 S HA -0.071 4.408 4.470 0.015 0.000 0.233 76 S C 1.867 176.441 174.600 -0.044 0.000 1.006 76 S CA 0.884 59.056 58.200 -0.047 0.000 0.957 76 S CB -0.110 63.067 63.200 -0.038 0.000 0.773 76 S HN 0.140 nan 8.310 nan 0.000 0.507 77 V N 1.094 120.970 119.914 -0.063 0.000 2.500 77 V HA 0.190 4.319 4.120 0.015 0.000 0.243 77 V C 0.546 176.614 176.094 -0.043 0.000 1.039 77 V CA 1.263 63.533 62.300 -0.050 0.000 1.053 77 V CB -0.392 31.393 31.823 -0.063 0.000 0.695 77 V HN 0.553 nan 8.190 nan 0.000 0.463 78 D N -0.795 119.574 120.400 -0.051 0.000 2.479 78 D HA 0.164 4.814 4.640 0.015 0.000 0.246 78 D C 0.871 177.151 176.300 -0.032 0.000 1.336 78 D CA 0.432 54.411 54.000 -0.035 0.000 0.967 78 D CB 1.835 42.616 40.800 -0.030 0.000 1.275 78 D HN 0.150 nan 8.370 nan 0.000 0.577 79 S N 1.480 117.166 115.700 -0.024 0.000 2.507 79 S HA -0.139 4.340 4.470 0.015 0.000 0.235 79 S C 1.667 176.259 174.600 -0.013 0.000 0.988 79 S CA 0.981 59.168 58.200 -0.021 0.000 0.944 79 S CB -0.241 62.950 63.200 -0.015 0.000 0.762 79 S HN 0.367 nan 8.310 nan 0.000 0.526 80 S N 0.454 116.148 115.700 -0.009 0.000 2.522 80 S HA 0.167 4.646 4.470 0.015 0.000 0.227 80 S C 0.539 175.142 174.600 0.006 0.000 0.986 80 S CA -0.235 57.963 58.200 -0.002 0.000 0.929 80 S CB -0.505 62.694 63.200 -0.003 0.000 0.769 80 S HN 0.303 nan 8.310 nan 0.000 0.529 81 V N 3.110 123.028 119.914 0.008 0.000 2.546 81 V HA 0.537 4.666 4.120 0.015 0.000 0.284 81 V C 0.587 176.700 176.094 0.033 0.000 1.050 81 V CA -0.011 62.315 62.300 0.042 0.000 0.981 81 V CB 1.139 32.995 31.823 0.055 0.000 0.990 81 V HN 0.683 nan 8.190 nan 0.000 0.474 82 T N 2.315 116.901 114.554 0.054 0.000 2.916 82 T HA 0.666 5.025 4.350 0.015 0.000 0.292 82 T C -0.628 174.115 174.700 0.071 0.000 1.064 82 T CA -0.891 61.226 62.100 0.029 0.000 1.011 82 T CB 1.301 70.169 68.868 -0.000 0.000 1.152 82 T HN 0.306 nan 8.240 nan 0.000 0.510 83 L N 2.900 124.157 121.223 0.056 0.000 2.361 83 L HA 0.352 4.702 4.340 0.015 0.000 0.278 83 L C -1.914 174.987 176.870 0.051 0.000 1.113 83 L CA -1.835 53.077 54.840 0.119 0.000 0.849 83 L CB 0.535 42.694 42.059 0.166 0.000 1.155 83 L HN 0.519 nan 8.230 nan 0.000 0.452 84 P HA 0.198 nan 4.420 nan 0.000 0.278 84 P C -1.472 175.891 177.300 0.105 0.000 1.258 84 P CA -0.291 62.774 63.100 -0.058 0.000 0.811 84 P CB 0.714 32.298 31.700 -0.193 0.000 1.063 85 Y N -1.898 118.465 120.300 0.106 0.000 2.509 85 Y HA 0.685 5.242 4.550 0.011 0.000 0.341 85 Y C -1.188 174.778 175.900 0.109 0.000 1.038 85 Y CA -1.535 56.660 58.100 0.159 0.000 1.089 85 Y CB 1.011 39.608 38.460 0.229 0.000 1.241 85 Y HN 0.369 nan 8.280 nan 0.000 0.468 86 W N 5.305 126.643 121.300 0.064 0.000 2.282 86 W HA 0.345 5.013 4.660 0.013 0.000 0.322 86 W C -0.932 175.263 176.519 -0.540 0.000 1.011 86 W CA -1.652 55.590 57.345 -0.172 0.000 1.392 86 W CB 0.887 30.296 29.460 -0.085 0.000 1.215 86 W HN 0.701 nan 8.180 nan 0.000 0.394 87 D N 6.459 126.456 120.400 -0.672 0.000 2.416 87 D HA -0.020 4.629 4.640 0.015 0.000 0.240 87 D C 1.325 176.946 176.300 -1.131 0.000 1.250 87 D CA -0.322 52.743 54.000 -1.558 0.000 0.967 87 D CB 0.092 40.334 40.800 -0.931 0.000 1.059 87 D HN 0.639 nan 8.370 nan 0.000 0.512 88 W N 2.688 123.250 121.300 -1.231 0.000 2.825 88 W HA -0.081 4.588 4.660 0.015 0.000 0.243 88 W C 1.345 177.527 176.519 -0.561 0.000 1.293 88 W CA 0.369 57.020 57.345 -1.158 0.000 1.403 88 W CB -1.244 27.237 29.460 -1.631 0.000 1.134 88 W HN 0.393 nan 8.180 nan 0.000 0.666 89 S N 1.036 116.589 115.700 -0.244 0.000 2.428 89 S HA 0.106 4.585 4.470 0.015 0.000 0.230 89 S C 1.995 176.548 174.600 -0.079 0.000 1.014 89 S CA 1.027 59.200 58.200 -0.046 0.000 0.957 89 S CB -0.381 62.806 63.200 -0.022 0.000 0.784 89 S HN 0.180 nan 8.310 nan 0.000 0.499 90 A N 1.732 124.468 122.820 -0.139 0.000 1.909 90 A HA 0.241 4.570 4.320 0.015 0.000 0.209 90 A C 0.822 178.407 177.584 0.003 0.000 1.247 90 A CA 0.411 52.409 52.037 -0.065 0.000 0.660 90 A CB -0.135 18.811 19.000 -0.089 0.000 0.910 90 A HN 0.466 nan 8.150 nan 0.000 0.465 91 D N 0.968 121.392 120.400 0.041 0.000 2.522 91 D HA 0.197 4.846 4.640 0.015 0.000 0.218 91 D C 0.563 177.045 176.300 0.303 0.000 1.149 91 D CA -0.027 54.089 54.000 0.193 0.000 0.981 91 D CB 0.313 41.268 40.800 0.258 0.000 1.041 91 D HN 0.597 nan 8.370 nan 0.000 0.518 92 R N -0.477 120.128 120.500 0.174 0.000 2.472 92 R HA 0.088 4.437 4.340 0.015 0.000 0.279 92 R C 0.366 176.767 176.300 0.169 0.000 0.953 92 R CA -0.245 55.901 56.100 0.076 0.000 1.088 92 R CB 0.176 30.466 30.300 -0.017 0.000 1.197 92 R HN 0.143 nan 8.270 nan 0.000 0.536 93 T N -2.540 112.186 114.554 0.286 0.000 2.940 93 T HA 0.275 4.634 4.350 0.015 0.000 0.288 93 T C 1.281 176.222 174.700 0.401 0.000 1.045 93 T CA -0.383 61.915 62.100 0.330 0.000 1.018 93 T CB 1.871 70.864 68.868 0.207 0.000 1.151 93 T HN -0.025 nan 8.240 nan 0.000 0.529 94 V N -0.581 119.495 119.914 0.270 0.000 3.026 94 V HA -0.046 4.084 4.120 0.015 0.000 0.265 94 V C 2.195 178.411 176.094 0.204 0.000 1.121 94 V CA 1.509 63.874 62.300 0.108 0.000 1.142 94 V CB -1.484 30.308 31.823 -0.051 0.000 0.730 94 V HN 0.952 nan 8.190 nan 0.000 0.503 95 R N 1.348 121.973 120.500 0.208 0.000 2.310 95 R HA 0.462 4.811 4.340 0.015 0.000 0.202 95 R C 0.972 177.386 176.300 0.190 0.000 0.933 95 R CA 0.537 56.738 56.100 0.168 0.000 1.054 95 R CB -0.340 30.030 30.300 0.117 0.000 0.985 95 R HN 0.482 nan 8.270 nan 0.000 0.489 96 A N 1.618 124.601 122.820 0.272 0.000 2.540 96 A HA 0.093 4.422 4.320 0.015 0.000 0.239 96 A C 1.283 178.927 177.584 0.101 0.000 1.061 96 A CA 0.270 52.416 52.037 0.182 0.000 0.758 96 A CB 0.464 19.579 19.000 0.193 0.000 0.991 96 A HN 0.560 nan 8.150 nan 0.000 0.502 97 S N 2.337 118.060 115.700 0.039 0.000 2.465 97 S HA -0.187 4.292 4.470 0.015 0.000 0.241 97 S C 1.640 176.212 174.600 -0.047 0.000 1.000 97 S CA 1.212 59.435 58.200 0.038 0.000 0.964 97 S CB -0.602 62.632 63.200 0.057 0.000 0.763 97 S HN 0.911 nan 8.310 nan 0.000 0.512 98 L N 0.648 121.674 121.223 -0.329 0.000 2.051 98 L HA -0.022 4.328 4.340 0.015 0.000 0.214 98 L C 1.637 178.047 176.870 -0.766 0.000 1.076 98 L CA 1.531 55.836 54.840 -0.892 0.000 0.758 98 L CB -0.970 40.212 42.059 -1.461 0.000 0.890 98 L HN 0.554 nan 8.230 nan 0.000 0.433 99 W N -0.510 120.682 121.300 -0.181 0.000 3.330 99 W HA 0.529 5.200 4.660 0.018 0.000 0.348 99 W C 1.028 177.537 176.519 -0.016 0.000 1.205 99 W CA -0.289 56.993 57.345 -0.106 0.000 1.841 99 W CB -0.498 28.914 29.460 -0.080 0.000 1.084 99 W HN 0.126 nan 8.180 nan 0.000 0.665 100 A N 1.775 124.691 122.820 0.159 0.000 2.366 100 A HA 0.203 4.532 4.320 0.015 0.000 0.249 100 A C -1.146 176.525 177.584 0.145 0.000 1.084 100 A CA -0.947 51.177 52.037 0.144 0.000 0.794 100 A CB 0.174 19.247 19.000 0.122 0.000 1.034 100 A HN -0.036 nan 8.150 nan 0.000 0.491 101 P HA -0.109 nan 4.420 nan 0.000 0.225 101 P C 0.359 177.700 177.300 0.068 0.000 1.148 101 P CA 1.386 64.534 63.100 0.078 0.000 0.779 101 P CB -0.023 31.706 31.700 0.048 0.000 0.780 102 D N -2.784 117.665 120.400 0.082 0.000 2.340 102 D HA -0.022 4.627 4.640 0.015 0.000 0.220 102 D C 0.904 177.272 176.300 0.113 0.000 1.039 102 D CA 0.015 54.047 54.000 0.053 0.000 0.866 102 D CB -0.337 40.473 40.800 0.017 0.000 0.913 102 D HN 0.085 nan 8.370 nan 0.000 0.523 103 F N 0.165 120.126 119.950 0.019 0.000 1.981 103 F HA 0.363 4.898 4.527 0.014 0.000 0.215 103 F C 0.891 176.782 175.800 0.151 0.000 1.260 103 F CA -0.327 57.705 58.000 0.054 0.000 1.284 103 F CB -0.240 38.740 39.000 -0.033 0.000 1.898 103 F HN -0.221 nan 8.300 nan 0.000 0.175 104 L N 0.567 121.960 121.223 0.283 0.000 2.640 104 L HA 0.422 4.771 4.340 0.015 0.000 0.230 104 L C 0.667 177.721 176.870 0.306 0.000 1.123 104 L CA 0.413 55.408 54.840 0.260 0.000 0.900 104 L CB -0.534 41.428 42.059 -0.162 0.000 1.146 104 L HN 0.563 nan 8.230 nan 0.000 0.484 105 G N 0.086 109.031 108.800 0.242 0.000 2.829 105 G HA2 -0.099 3.870 3.960 0.015 0.000 0.628 105 G HA3 -0.099 3.870 3.960 0.015 0.000 0.628 105 G C 0.067 175.139 174.900 0.287 0.000 1.412 105 G CA -0.522 44.708 45.100 0.217 0.000 0.864 105 G HN 0.360 nan 8.290 nan 0.000 0.544 106 G N -1.396 107.512 108.800 0.180 0.000 2.641 106 G HA2 0.756 4.726 3.960 0.015 0.000 0.239 106 G HA3 0.756 4.726 3.960 0.015 0.000 0.239 106 G C 0.633 175.507 174.900 -0.044 0.000 1.402 106 G CA 0.896 46.063 45.100 0.111 0.000 1.046 106 G HN 1.441 nan 8.290 nan 0.000 0.565 107 T N -1.288 113.157 114.554 -0.181 0.000 2.766 107 T HA 0.490 4.850 4.350 0.015 0.000 0.295 107 T C 0.894 175.524 174.700 -0.116 0.000 1.024 107 T CA 0.375 62.329 62.100 -0.243 0.000 1.018 107 T CB 0.278 68.957 68.868 -0.314 0.000 1.002 107 T HN 0.696 nan 8.240 nan 0.000 0.532 108 G N 1.232 109.970 108.800 -0.103 0.000 2.476 108 G HA2 0.493 4.462 3.960 0.015 0.000 0.286 108 G HA3 0.493 4.462 3.960 0.015 0.000 0.286 108 G C -0.142 174.729 174.900 -0.048 0.000 1.177 108 G CA -0.880 44.198 45.100 -0.037 0.000 0.870 108 G HN 1.007 nan 8.290 nan 0.000 0.528 109 R N -0.708 119.776 120.500 -0.026 0.000 2.738 109 R HA 0.198 4.547 4.340 0.015 0.000 0.268 109 R C 1.256 177.537 176.300 -0.031 0.000 1.062 109 R CA 0.393 56.473 56.100 -0.034 0.000 1.158 109 R CB 0.481 30.761 30.300 -0.032 0.000 1.046 109 R HN 0.453 nan 8.270 nan 0.000 0.493 110 S N -0.153 115.526 115.700 -0.035 0.000 2.489 110 S HA -0.154 4.325 4.470 0.015 0.000 0.228 110 S C 1.782 176.371 174.600 -0.019 0.000 0.995 110 S CA 0.742 58.922 58.200 -0.034 0.000 0.934 110 S CB -0.483 62.694 63.200 -0.038 0.000 0.771 110 S HN 0.856 nan 8.310 nan 0.000 0.522 111 T N 1.200 115.745 114.554 -0.015 0.000 2.701 111 T HA -0.127 4.232 4.350 0.015 0.000 0.263 111 T C 1.218 175.926 174.700 0.015 0.000 1.040 111 T CA 1.508 63.604 62.100 -0.006 0.000 1.147 111 T CB -0.593 68.267 68.868 -0.014 0.000 0.865 111 T HN 0.630 nan 8.240 nan 0.000 0.426 112 D N -0.406 120.011 120.400 0.028 0.000 2.540 112 D HA 0.278 4.928 4.640 0.015 0.000 0.229 112 D C 1.422 177.818 176.300 0.161 0.000 1.250 112 D CA 0.231 54.289 54.000 0.097 0.000 0.817 112 D CB -0.443 40.419 40.800 0.103 0.000 1.060 112 D HN 0.644 nan 8.370 nan 0.000 0.508 113 G N 1.447 110.297 108.800 0.084 0.000 2.175 113 G HA2 -0.390 3.579 3.960 0.015 0.000 0.265 113 G HA3 -0.390 3.579 3.960 0.015 0.000 0.265 113 G C 0.311 175.294 174.900 0.137 0.000 0.979 113 G CA 0.257 45.406 45.100 0.081 0.000 0.663 113 G HN 0.602 nan 8.290 nan 0.000 0.533 114 R N 0.338 120.924 120.500 0.144 0.000 2.401 114 R HA 0.407 4.756 4.340 0.015 0.000 0.299 114 R C 0.604 176.954 176.300 0.083 0.000 1.064 114 R CA -0.419 55.773 56.100 0.153 0.000 1.000 114 R CB 0.457 30.672 30.300 -0.143 0.000 0.973 114 R HN 0.062 nan 8.270 nan 0.000 0.438 115 V N 6.978 126.970 119.914 0.131 0.000 2.529 115 V HA -0.045 4.084 4.120 0.015 0.000 0.292 115 V C 1.087 177.224 176.094 0.072 0.000 1.028 115 V CA 0.436 62.792 62.300 0.093 0.000 1.074 115 V CB 1.292 33.194 31.823 0.132 0.000 0.958 115 V HN 0.874 nan 8.190 nan 0.000 0.481 116 M N 3.038 122.663 119.600 0.042 0.000 2.308 116 M HA 0.258 4.747 4.480 0.015 0.000 0.269 116 M C 0.145 176.463 176.300 0.030 0.000 1.040 116 M CA 0.038 55.352 55.300 0.024 0.000 1.024 116 M CB -0.290 32.310 32.600 0.001 0.000 1.465 116 M HN 0.896 nan 8.290 nan 0.000 0.517 117 D N -0.989 119.437 120.400 0.044 0.000 2.636 117 D HA 0.645 5.294 4.640 0.015 0.000 0.275 117 D C 0.298 176.629 176.300 0.051 0.000 1.130 117 D CA -0.138 53.886 54.000 0.039 0.000 1.031 117 D CB 0.862 41.685 40.800 0.038 0.000 1.451 117 D HN 0.145 nan 8.370 nan 0.000 0.505 118 G N -0.710 108.107 108.800 0.028 0.000 2.795 118 G HA2 -0.102 3.867 3.960 0.015 0.000 0.664 118 G HA3 -0.102 3.867 3.960 0.015 0.000 0.664 118 G C -2.246 172.586 174.900 -0.114 0.000 1.381 118 G CA -0.288 44.816 45.100 0.006 0.000 0.853 118 G HN 0.544 nan 8.290 nan 0.000 0.545 119 P HA 0.161 nan 4.420 nan 0.000 0.233 119 P C 1.129 177.987 177.300 -0.737 0.000 1.167 119 P CA 1.047 63.793 63.100 -0.590 0.000 0.770 119 P CB -0.024 31.114 31.700 -0.937 0.000 0.837 120 F N -1.050 118.801 119.950 -0.164 0.000 2.653 120 F HA 0.385 4.920 4.527 0.014 0.000 0.304 120 F C 1.304 177.083 175.800 -0.036 0.000 1.092 120 F CA -0.736 57.075 58.000 -0.315 0.000 1.279 120 F CB -0.379 38.151 39.000 -0.783 0.000 1.044 120 F HN -0.220 nan 8.300 nan 0.000 0.564 121 A N 0.742 123.629 122.820 0.111 0.000 2.498 121 A HA 0.469 4.799 4.320 0.015 0.000 0.239 121 A C 1.610 179.300 177.584 0.176 0.000 1.068 121 A CA 0.439 52.560 52.037 0.140 0.000 0.766 121 A CB 0.301 19.346 19.000 0.076 0.000 1.003 121 A HN 0.408 nan 8.150 nan 0.000 0.497 122 A N 1.952 124.894 122.820 0.203 0.000 1.972 122 A HA -0.082 4.247 4.320 0.015 0.000 0.219 122 A C 2.337 179.998 177.584 0.129 0.000 1.169 122 A CA 2.212 54.374 52.037 0.209 0.000 0.635 122 A CB -0.971 18.170 19.000 0.235 0.000 0.810 122 A HN 1.695 nan 8.150 nan 0.000 0.446 123 S N -0.006 115.742 115.700 0.081 0.000 2.442 123 S HA -0.166 4.313 4.470 0.015 0.000 0.236 123 S C 1.832 176.461 174.600 0.048 0.000 1.007 123 S CA 1.769 59.998 58.200 0.047 0.000 0.965 123 S CB -1.386 61.828 63.200 0.023 0.000 0.773 123 S HN 0.825 nan 8.310 nan 0.000 0.504 124 T N -1.880 112.709 114.554 0.058 0.000 2.962 124 T HA 0.260 4.619 4.350 0.015 0.000 0.270 124 T C 1.865 176.599 174.700 0.057 0.000 1.088 124 T CA 1.133 63.259 62.100 0.042 0.000 1.127 124 T CB -1.102 67.780 68.868 0.023 0.000 0.883 124 T HN 1.262 nan 8.240 nan 0.000 0.493 125 G N 1.533 110.384 108.800 0.085 0.000 2.184 125 G HA2 -0.281 3.688 3.960 0.015 0.000 0.264 125 G HA3 -0.281 3.688 3.960 0.015 0.000 0.264 125 G C 0.730 175.693 174.900 0.104 0.000 0.975 125 G CA 0.328 45.479 45.100 0.084 0.000 0.642 125 G HN 0.562 nan 8.290 nan 0.000 0.536 126 N N -0.932 117.856 118.700 0.145 0.000 2.205 126 N HA 0.158 4.907 4.740 0.015 0.000 0.201 126 N C 0.039 175.762 175.510 0.354 0.000 1.128 126 N CA 0.101 53.260 53.050 0.182 0.000 0.867 126 N CB 0.194 38.757 38.487 0.128 0.000 0.996 126 N HN 0.647 nan 8.380 nan 0.000 0.503 127 W N 3.597 124.941 121.300 0.073 0.000 1.485 127 W HA 0.273 4.940 4.660 0.012 0.000 0.305 127 W C -2.912 173.669 176.519 0.105 0.000 0.879 127 W CA -1.176 56.234 57.345 0.108 0.000 1.822 127 W CB 1.279 30.855 29.460 0.194 0.000 1.990 127 W HN -0.152 nan 8.180 nan 0.000 0.441 128 P HA 0.110 nan 4.420 nan 0.000 0.271 128 P C -0.152 177.052 177.300 -0.160 0.000 1.216 128 P CA 0.189 63.267 63.100 -0.035 0.000 0.771 128 P CB 1.646 33.331 31.700 -0.026 0.000 0.864 129 I N 4.172 124.709 120.570 -0.055 0.000 2.291 129 I HA 0.117 4.296 4.170 0.015 0.000 0.292 129 I C 1.274 177.366 176.117 -0.042 0.000 1.064 129 I CA -0.030 61.230 61.300 -0.068 0.000 1.269 129 I CB -0.107 37.886 38.000 -0.012 0.000 1.418 129 I HN 0.330 nan 8.210 nan 0.000 0.485 130 N N 4.212 122.883 118.700 -0.049 0.000 2.499 130 N HA 0.042 4.791 4.740 0.015 0.000 0.182 130 N C 0.394 175.906 175.510 0.003 0.000 1.034 130 N CA 0.568 53.607 53.050 -0.018 0.000 0.882 130 N CB 0.722 39.198 38.487 -0.018 0.000 1.125 130 N HN 0.280 nan 8.380 nan 0.000 0.436 131 V N 4.221 124.145 119.914 0.016 0.000 2.353 131 V HA 0.338 4.467 4.120 0.015 0.000 0.264 131 V C 0.250 176.364 176.094 0.032 0.000 1.049 131 V CA -0.324 61.997 62.300 0.035 0.000 0.896 131 V CB 0.086 31.949 31.823 0.066 0.000 1.025 131 V HN 0.313 nan 8.190 nan 0.000 0.475 132 R N 2.972 123.483 120.500 0.020 0.000 2.716 132 R HA 0.650 5.000 4.340 0.015 0.000 0.271 132 R C -1.245 175.057 176.300 0.004 0.000 1.028 132 R CA -0.885 55.221 56.100 0.010 0.000 0.883 132 R CB 1.841 32.135 30.300 -0.009 0.000 1.250 132 R HN 0.046 nan 8.270 nan 0.000 0.465 133 V N 0.045 119.958 119.914 -0.001 0.000 3.643 133 V HA 0.103 4.232 4.120 0.015 0.000 0.280 133 V C -0.482 175.605 176.094 -0.011 0.000 1.351 133 V CA 1.219 63.517 62.300 -0.004 0.000 1.073 133 V CB -0.489 31.335 31.823 0.001 0.000 0.863 133 V HN 0.899 nan 8.190 nan 0.000 0.436 134 D N -2.802 117.586 120.400 -0.020 0.000 2.664 134 D HA 0.202 4.851 4.640 0.015 0.000 0.292 134 D C 1.028 177.310 176.300 -0.029 0.000 1.214 134 D CA 0.249 54.235 54.000 -0.023 0.000 0.932 134 D CB 0.900 41.683 40.800 -0.029 0.000 1.420 134 D HN -0.120 nan 8.370 nan 0.000 0.471 135 S N -1.055 114.632 115.700 -0.021 0.000 2.447 135 S HA -0.073 4.407 4.470 0.015 0.000 0.233 135 S C 0.705 175.286 174.600 -0.033 0.000 1.006 135 S CA 0.076 58.269 58.200 -0.012 0.000 0.957 135 S CB -0.550 62.654 63.200 0.008 0.000 0.773 135 S HN 0.429 nan 8.310 nan 0.000 0.507 136 R N 1.903 122.345 120.500 -0.095 0.000 2.442 136 R HA 0.263 4.612 4.340 0.015 0.000 0.291 136 R C 0.806 176.963 176.300 -0.239 0.000 1.069 136 R CA 0.715 56.680 56.100 -0.225 0.000 1.022 136 R CB 0.365 30.357 30.300 -0.514 0.000 0.976 136 R HN 0.491 nan 8.270 nan 0.000 0.443 137 T N -1.114 113.361 114.554 -0.132 0.000 3.182 137 T HA 0.155 4.515 4.350 0.015 0.000 0.277 137 T C -0.303 174.447 174.700 0.083 0.000 1.013 137 T CA -0.547 61.546 62.100 -0.013 0.000 0.900 137 T CB -0.196 68.710 68.868 0.064 0.000 1.098 137 T HN 0.549 nan 8.240 nan 0.000 0.543 138 Y N -0.188 120.165 120.300 0.088 0.000 2.468 138 Y HA 0.793 5.352 4.550 0.015 0.000 0.342 138 Y C -0.291 175.703 175.900 0.156 0.000 1.021 138 Y CA -2.660 55.515 58.100 0.125 0.000 1.079 138 Y CB 0.666 39.185 38.460 0.098 0.000 1.226 138 Y HN -0.028 nan 8.280 nan 0.000 0.460 139 L N 3.982 125.434 121.223 0.382 0.000 2.453 139 L HA 0.366 4.715 4.340 0.015 0.000 0.272 139 L C -0.509 176.530 176.870 0.280 0.000 1.182 139 L CA 0.229 55.263 54.840 0.323 0.000 0.858 139 L CB 0.152 42.445 42.059 0.390 0.000 1.120 139 L HN 0.836 nan 8.230 nan 0.000 0.474 140 R N 4.873 125.479 120.500 0.178 0.000 2.750 140 R HA 0.775 5.124 4.340 0.015 0.000 0.281 140 R C -1.001 175.345 176.300 0.077 0.000 0.972 140 R CA -0.949 55.237 56.100 0.143 0.000 0.912 140 R CB 2.071 32.426 30.300 0.091 0.000 1.187 140 R HN 0.638 nan 8.270 nan 0.000 0.464 141 R N 0.121 120.633 120.500 0.020 0.000 2.680 141 R HA 0.413 4.762 4.340 0.015 0.000 0.269 141 R C -1.261 174.956 176.300 -0.138 0.000 1.026 141 R CA -0.836 55.222 56.100 -0.071 0.000 0.889 141 R CB 2.534 32.753 30.300 -0.136 0.000 1.241 141 R HN 0.466 nan 8.270 nan 0.000 0.463 142 S N 2.074 117.643 115.700 -0.218 0.000 2.312 142 S HA 0.275 4.754 4.470 0.015 0.000 0.173 142 S C -0.408 173.907 174.600 -0.475 0.000 1.488 142 S CA -0.665 57.370 58.200 -0.274 0.000 1.239 142 S CB 0.324 63.412 63.200 -0.187 0.000 1.215 142 S HN 0.322 nan 8.310 nan 0.000 0.438 143 L N 2.087 122.919 121.223 -0.653 0.000 2.534 143 L HA 0.260 4.610 4.340 0.015 0.000 0.271 143 L C 1.438 177.584 176.870 -1.207 0.000 1.178 143 L CA 0.375 54.511 54.840 -1.173 0.000 0.907 143 L CB -0.206 41.131 42.059 -1.204 0.000 1.164 143 L HN 0.872 nan 8.230 nan 0.000 0.482 144 G N 2.729 110.460 108.800 -1.782 0.000 2.153 144 G HA2 -0.274 3.695 3.960 0.015 0.000 0.252 144 G HA3 -0.274 3.695 3.960 0.015 0.000 0.252 144 G C 0.887 175.505 174.900 -0.471 0.000 0.994 144 G CA 0.351 44.809 45.100 -1.070 0.000 0.698 144 G HN 0.916 nan 8.290 nan 0.000 0.521 145 G N -0.372 108.174 108.800 -0.423 0.000 2.404 145 G HA2 0.160 4.129 3.960 0.015 0.000 0.213 145 G HA3 0.160 4.129 3.960 0.015 0.000 0.213 145 G C 1.695 176.505 174.900 -0.150 0.000 1.189 145 G CA 1.765 46.724 45.100 -0.235 0.000 0.796 145 G HN 0.713 nan 8.290 nan 0.000 0.532 146 S N -1.413 114.205 115.700 -0.136 0.000 2.517 146 S HA 0.422 4.901 4.470 0.015 0.000 0.214 146 S C -0.147 174.430 174.600 -0.038 0.000 0.991 146 S CA -0.113 58.044 58.200 -0.073 0.000 0.906 146 S CB 0.744 63.909 63.200 -0.059 0.000 0.789 146 S HN 0.146 nan 8.310 nan 0.000 0.513 147 V N 0.306 120.207 119.914 -0.022 0.000 2.932 147 V HA 0.684 4.814 4.120 0.015 0.000 0.307 147 V C -0.058 176.103 176.094 0.112 0.000 1.147 147 V CA -0.455 61.871 62.300 0.044 0.000 0.951 147 V CB 1.837 33.696 31.823 0.061 0.000 1.031 147 V HN 0.074 nan 8.190 nan 0.000 0.426 148 A N 4.303 127.188 122.820 0.107 0.000 2.132 148 A HA 0.436 4.766 4.320 0.015 0.000 0.213 148 A C 0.587 178.326 177.584 0.258 0.000 1.154 148 A CA 0.592 52.711 52.037 0.136 0.000 0.753 148 A CB 0.073 19.117 19.000 0.073 0.000 0.826 148 A HN 0.713 nan 8.150 nan 0.000 0.469 149 E N -0.845 119.484 120.200 0.215 0.000 2.331 149 E HA 0.491 4.850 4.350 0.015 0.000 0.275 149 E C -1.245 175.296 176.600 -0.100 0.000 0.895 149 E CA -0.529 55.934 56.400 0.104 0.000 0.753 149 E CB 1.629 31.351 29.700 0.037 0.000 1.216 149 E HN 0.245 nan 8.360 nan 0.000 0.434 150 L N 2.387 123.389 121.223 -0.369 0.000 2.472 150 L HA 0.274 4.623 4.340 0.015 0.000 0.260 150 L C -1.978 174.736 176.870 -0.260 0.000 1.209 150 L CA -1.563 52.956 54.840 -0.534 0.000 0.817 150 L CB 0.055 41.670 42.059 -0.740 0.000 1.106 150 L HN 0.161 nan 8.230 nan 0.000 0.479 151 P HA 0.039 nan 4.420 nan 0.000 0.268 151 P C -0.703 176.624 177.300 0.046 0.000 1.208 151 P CA -0.212 62.850 63.100 -0.063 0.000 0.777 151 P CB 0.484 32.178 31.700 -0.009 0.000 0.875 152 T N -1.154 113.433 114.554 0.054 0.000 2.936 152 T HA 0.382 4.742 4.350 0.015 0.000 0.282 152 T C 1.165 175.914 174.700 0.083 0.000 1.003 152 T CA -0.610 61.523 62.100 0.055 0.000 1.005 152 T CB 1.240 70.128 68.868 0.034 0.000 1.097 152 T HN 0.129 nan 8.240 nan 0.000 0.532 153 R N 0.908 121.441 120.500 0.056 0.000 2.091 153 R HA 0.003 4.352 4.340 0.015 0.000 0.238 153 R C 2.491 178.829 176.300 0.064 0.000 1.136 153 R CA 2.103 58.236 56.100 0.056 0.000 0.959 153 R CB -1.345 28.973 30.300 0.030 0.000 0.856 153 R HN 0.834 nan 8.270 nan 0.000 0.437 154 A N 0.364 123.216 122.820 0.052 0.000 1.933 154 A HA -0.178 4.151 4.320 0.015 0.000 0.218 154 A C 1.980 179.604 177.584 0.067 0.000 1.175 154 A CA 1.784 53.852 52.037 0.052 0.000 0.628 154 A CB -0.484 18.540 19.000 0.040 0.000 0.814 154 A HN 0.563 nan 8.150 nan 0.000 0.444 155 E N -0.514 119.730 120.200 0.073 0.000 2.106 155 E HA -0.095 4.264 4.350 0.015 0.000 0.192 155 E C 1.957 178.628 176.600 0.118 0.000 0.984 155 E CA 1.117 57.567 56.400 0.084 0.000 0.806 155 E CB -0.210 29.532 29.700 0.070 0.000 0.750 155 E HN 0.396 nan 8.360 nan 0.000 0.458 156 V N 1.816 121.815 119.914 0.142 0.000 2.343 156 V HA -0.234 3.895 4.120 0.015 0.000 0.247 156 V C 2.184 178.369 176.094 0.152 0.000 1.051 156 V CA 1.655 64.059 62.300 0.174 0.000 1.036 156 V CB -0.390 31.539 31.823 0.177 0.000 0.654 156 V HN 0.224 nan 8.190 nan 0.000 0.451 157 E N 0.610 120.878 120.200 0.114 0.000 2.110 157 E HA -0.184 4.175 4.350 0.015 0.000 0.193 157 E C 2.521 179.191 176.600 0.116 0.000 0.988 157 E CA 1.662 58.124 56.400 0.103 0.000 0.804 157 E CB -0.386 29.355 29.700 0.068 0.000 0.745 157 E HN 0.759 nan 8.360 nan 0.000 0.458 158 S N 0.423 116.187 115.700 0.106 0.000 2.382 158 S HA -0.105 4.375 4.470 0.015 0.000 0.228 158 S C 2.245 176.919 174.600 0.123 0.000 1.027 158 S CA 1.248 59.505 58.200 0.096 0.000 0.991 158 S CB -0.478 62.768 63.200 0.076 0.000 0.823 158 S HN 0.053 nan 8.310 nan 0.000 0.469 159 V N 1.982 121.996 119.914 0.166 0.000 2.379 159 V HA -0.013 4.116 4.120 0.015 0.000 0.245 159 V C 2.539 178.874 176.094 0.402 0.000 1.044 159 V CA 1.569 64.010 62.300 0.235 0.000 1.036 159 V CB -0.788 31.174 31.823 0.232 0.000 0.664 159 V HN 0.477 nan 8.190 nan 0.000 0.453 160 L N 0.283 121.732 121.223 0.376 0.000 2.265 160 L HA -0.109 4.241 4.340 0.015 0.000 0.215 160 L C 2.470 179.584 176.870 0.407 0.000 1.117 160 L CA 1.238 56.326 54.840 0.413 0.000 0.782 160 L CB -0.615 41.597 42.059 0.256 0.000 0.914 160 L HN 0.367 nan 8.230 nan 0.000 0.441 161 A N -0.155 122.838 122.820 0.288 0.000 2.206 161 A HA 0.097 4.426 4.320 0.015 0.000 0.211 161 A C 1.116 178.859 177.584 0.265 0.000 1.158 161 A CA 0.080 52.274 52.037 0.262 0.000 0.761 161 A CB -0.501 18.584 19.000 0.142 0.000 0.801 161 A HN 0.291 nan 8.150 nan 0.000 0.473 162 I N 0.536 121.250 120.570 0.239 0.000 2.452 162 I HA 0.048 4.227 4.170 0.015 0.000 0.287 162 I C 1.155 177.281 176.117 0.016 0.000 1.079 162 I CA -0.276 61.100 61.300 0.128 0.000 1.387 162 I CB 1.265 39.333 38.000 0.113 0.000 1.404 162 I HN 0.062 nan 8.210 nan 0.000 0.522 163 S N 4.553 120.191 115.700 -0.103 0.000 2.406 163 S HA 0.076 4.555 4.470 0.015 0.000 0.224 163 S C 1.021 175.636 174.600 0.026 0.000 1.030 163 S CA 0.274 58.266 58.200 -0.346 0.000 0.958 163 S CB 0.158 63.305 63.200 -0.089 0.000 0.811 163 S HN 0.780 nan 8.310 nan 0.000 0.489 164 A N 0.529 123.433 122.820 0.140 0.000 2.409 164 A HA 0.398 4.727 4.320 0.015 0.000 0.262 164 A C 0.580 178.357 177.584 0.321 0.000 1.113 164 A CA -0.363 51.816 52.037 0.236 0.000 0.790 164 A CB -0.105 18.981 19.000 0.143 0.000 1.046 164 A HN 0.497 nan 8.150 nan 0.000 0.496 165 Y N 1.811 122.280 120.300 0.283 0.000 2.128 165 Y HA -0.092 4.467 4.550 0.015 0.000 0.284 165 Y C 0.596 176.501 175.900 0.007 0.000 1.154 165 Y CA 2.494 60.614 58.100 0.033 0.000 1.149 165 Y CB 0.321 38.820 38.460 0.064 0.000 0.976 165 Y HN 0.699 nan 8.280 nan 0.000 0.505 166 D N -1.372 119.093 120.400 0.107 0.000 2.639 166 D HA 0.439 5.088 4.640 0.015 0.000 0.271 166 D C -1.843 174.536 176.300 0.132 0.000 1.254 166 D CA -0.454 53.572 54.000 0.043 0.000 0.810 166 D CB 1.425 42.292 40.800 0.112 0.000 1.351 166 D HN 0.102 nan 8.370 nan 0.000 0.427 167 L N 0.974 122.151 121.223 -0.076 0.000 2.424 167 L HA 0.479 4.828 4.340 0.015 0.000 0.258 167 L C -2.401 173.921 176.870 -0.914 0.000 0.995 167 L CA -2.015 52.622 54.840 -0.338 0.000 0.821 167 L CB 2.646 44.605 42.059 -0.166 0.000 1.383 167 L HN 0.164 nan 8.230 nan 0.000 0.410 168 P HA 0.014 nan 4.420 nan 0.000 0.265 168 P C -2.153 174.895 177.300 -0.422 0.000 1.187 168 P CA -0.595 61.970 63.100 -0.891 0.000 0.766 168 P CB 0.005 31.451 31.700 -0.423 0.000 0.820 169 P HA 0.035 nan 4.420 nan 0.000 0.255 169 P C -0.629 176.623 177.300 -0.080 0.000 1.357 169 P CA -0.221 62.767 63.100 -0.187 0.000 0.839 169 P CB -0.368 31.276 31.700 -0.094 0.000 1.356 170 Y N -0.147 120.126 120.300 -0.044 0.000 3.234 170 Y HA -0.299 4.261 4.550 0.016 0.000 0.207 170 Y C 0.802 176.660 175.900 -0.069 0.000 1.316 170 Y CA 0.438 58.508 58.100 -0.050 0.000 1.309 170 Y CB -2.425 36.020 38.460 -0.024 0.000 1.408 170 Y HN 0.397 nan 8.280 nan 0.000 0.544 171 N N -2.231 116.466 118.700 -0.006 0.000 3.522 171 N HA 0.342 5.091 4.740 0.015 0.000 0.328 171 N C 0.688 176.100 175.510 -0.163 0.000 1.623 171 N CA -0.338 52.658 53.050 -0.089 0.000 0.812 171 N CB -0.086 38.334 38.487 -0.111 0.000 2.008 171 N HN -0.071 nan 8.380 nan 0.000 0.601 172 S N -2.078 113.438 115.700 -0.307 0.000 2.547 172 S HA 0.090 4.569 4.470 0.015 0.000 0.235 172 S C 1.304 175.787 174.600 -0.196 0.000 0.980 172 S CA 0.655 58.608 58.200 -0.412 0.000 0.941 172 S CB -0.767 61.880 63.200 -0.922 0.000 0.763 172 S HN 0.816 nan 8.310 nan 0.000 0.532 173 A N 0.808 123.531 122.820 -0.161 0.000 2.308 173 A HA 0.499 4.828 4.320 0.015 0.000 0.217 173 A C 1.039 178.568 177.584 -0.092 0.000 1.216 173 A CA -0.295 51.675 52.037 -0.110 0.000 0.864 173 A CB -0.202 18.734 19.000 -0.106 0.000 0.902 173 A HN 0.423 nan 8.150 nan 0.000 0.499 174 S N 1.559 117.201 115.700 -0.098 0.000 2.572 174 S HA 0.204 4.683 4.470 0.015 0.000 0.279 174 S C 0.354 174.929 174.600 -0.041 0.000 1.341 174 S CA -0.332 57.815 58.200 -0.089 0.000 1.043 174 S CB 0.524 63.666 63.200 -0.097 0.000 0.887 174 S HN 0.517 nan 8.310 nan 0.000 0.516 175 E N 0.579 120.775 120.200 -0.006 0.000 2.405 175 E HA 0.579 4.938 4.350 0.015 0.000 0.253 175 E C 0.786 177.445 176.600 0.099 0.000 1.257 175 E CA 0.200 56.662 56.400 0.103 0.000 0.960 175 E CB 0.426 30.169 29.700 0.072 0.000 1.077 175 E HN 0.919 nan 8.360 nan 0.000 0.512 176 G N -0.369 108.513 108.800 0.136 0.000 2.612 176 G HA2 -0.262 3.708 3.960 0.015 0.000 0.686 176 G HA3 -0.262 3.708 3.960 0.015 0.000 0.686 176 G C 0.034 174.992 174.900 0.097 0.000 1.274 176 G CA -0.206 44.938 45.100 0.073 0.000 0.849 176 G HN 0.389 nan 8.290 nan 0.000 0.595 177 F N 1.181 121.026 119.950 -0.174 0.000 2.069 177 F HA -0.033 4.502 4.527 0.013 0.000 0.298 177 F C 2.756 178.349 175.800 -0.345 0.000 1.113 177 F CA 2.607 60.434 58.000 -0.288 0.000 1.214 177 F CB -0.142 38.479 39.000 -0.632 0.000 0.978 177 F HN 0.578 nan 8.300 nan 0.000 0.474 178 R N 0.847 120.926 120.500 -0.700 0.000 2.096 178 R HA -0.257 4.092 4.340 0.015 0.000 0.240 178 R C 1.953 177.957 176.300 -0.493 0.000 1.139 178 R CA 2.150 57.771 56.100 -0.800 0.000 0.952 178 R CB -1.397 28.419 30.300 -0.805 0.000 0.854 178 R HN 0.384 nan 8.270 nan 0.000 0.436 179 N N -0.378 118.150 118.700 -0.288 0.000 2.354 179 N HA -0.091 4.658 4.740 0.015 0.000 0.179 179 N C 1.502 176.870 175.510 -0.237 0.000 1.021 179 N CA 1.106 54.037 53.050 -0.199 0.000 0.887 179 N CB -0.087 38.332 38.487 -0.113 0.000 0.974 179 N HN 0.343 nan 8.380 nan 0.000 0.437 180 H N -0.840 118.097 119.070 -0.222 0.000 2.389 180 H HA 0.014 4.579 4.556 0.015 0.000 0.299 180 H C 1.639 176.827 175.328 -0.233 0.000 1.081 180 H CA 1.154 57.100 56.048 -0.169 0.000 1.345 180 H CB -0.082 29.628 29.762 -0.086 0.000 1.393 180 H HN 0.132 nan 8.280 nan 0.000 0.520 181 L N 0.853 121.893 121.223 -0.304 0.000 2.027 181 L HA -0.105 4.244 4.340 0.015 0.000 0.206 181 L C 2.198 178.929 176.870 -0.231 0.000 1.074 181 L CA 1.832 56.469 54.840 -0.338 0.000 0.745 181 L CB -0.635 40.983 42.059 -0.735 0.000 0.898 181 L HN 0.286 nan 8.230 nan 0.000 0.433 182 E N -0.920 119.061 120.200 -0.365 0.000 2.058 182 E HA -0.131 4.229 4.350 0.015 0.000 0.194 182 E C 1.383 177.737 176.600 -0.409 0.000 0.997 182 E CA 1.409 57.478 56.400 -0.552 0.000 0.801 182 E CB -0.190 28.968 29.700 -0.904 0.000 0.746 182 E HN 0.669 nan 8.360 nan 0.000 0.450 183 G N -1.228 107.326 108.800 -0.410 0.000 2.227 183 G HA2 -0.188 3.782 3.960 0.015 0.000 0.168 183 G HA3 -0.188 3.782 3.960 0.015 0.000 0.168 183 G C 0.348 175.008 174.900 -0.400 0.000 1.006 183 G CA 0.086 44.953 45.100 -0.389 0.000 0.684 183 G HN 0.316 nan 8.290 nan 0.000 0.489 184 W N 0.945 122.113 121.300 -0.221 0.000 2.519 184 W HA 0.362 5.030 4.660 0.014 0.000 0.266 184 W C 1.557 177.945 176.519 -0.218 0.000 1.253 184 W CA 0.366 57.594 57.345 -0.195 0.000 1.274 184 W CB 0.258 29.601 29.460 -0.195 0.000 1.114 184 W HN -0.014 nan 8.180 nan 0.000 0.596 185 R N 0.116 120.534 120.500 -0.136 0.000 2.740 185 R HA 0.559 4.908 4.340 0.015 0.000 0.282 185 R C 0.358 176.420 176.300 -0.397 0.000 0.969 185 R CA 0.243 56.179 56.100 -0.272 0.000 0.918 185 R CB 1.530 31.599 30.300 -0.385 0.000 1.175 185 R HN 0.099 nan 8.270 nan 0.000 0.464 186 G N 0.231 108.922 108.800 -0.183 0.000 2.587 186 G HA2 -0.285 3.684 3.960 0.015 0.000 0.212 186 G HA3 -0.285 3.684 3.960 0.015 0.000 0.212 186 G C 0.326 175.222 174.900 -0.008 0.000 1.327 186 G CA -0.233 44.853 45.100 -0.023 0.000 0.898 186 G HN 0.441 nan 8.290 nan 0.000 0.551 187 V N 1.003 120.948 119.914 0.051 0.000 3.078 187 V HA 0.137 4.267 4.120 0.015 0.000 0.265 187 V C 1.089 177.159 176.094 -0.040 0.000 1.122 187 V CA 2.555 64.863 62.300 0.013 0.000 1.141 187 V CB -1.338 30.509 31.823 0.041 0.000 0.735 187 V HN 2.309 nan 8.190 nan 0.000 0.498 188 N N -0.914 117.745 118.700 -0.069 0.000 2.552 188 N HA -0.152 4.597 4.740 0.015 0.000 0.276 188 N C -0.264 175.143 175.510 -0.172 0.000 1.526 188 N CA 0.914 53.876 53.050 -0.147 0.000 1.048 188 N CB -1.227 37.160 38.487 -0.166 0.000 0.866 188 N HN 0.347 nan 8.380 nan 0.000 0.477 189 L N 2.249 123.371 121.223 -0.168 0.000 2.370 189 L HA 0.099 4.448 4.340 0.015 0.000 0.191 189 L C 2.226 178.880 176.870 -0.359 0.000 1.203 189 L CA 0.209 54.912 54.840 -0.228 0.000 0.825 189 L CB -0.861 41.207 42.059 0.015 0.000 1.048 189 L HN 0.727 nan 8.230 nan 0.000 0.487 190 H N 0.747 119.666 119.070 -0.252 0.000 2.357 190 H HA -0.113 4.452 4.556 0.015 0.000 0.301 190 H C 1.727 177.008 175.328 -0.078 0.000 1.082 190 H CA 1.850 57.823 56.048 -0.124 0.000 1.342 190 H CB 0.121 29.860 29.762 -0.038 0.000 1.389 190 H HN 0.266 nan 8.280 nan 0.000 0.511 191 N N 1.054 119.550 118.700 -0.339 0.000 2.120 191 N HA -0.136 4.614 4.740 0.015 0.000 0.188 191 N C 2.270 177.583 175.510 -0.329 0.000 1.024 191 N CA 1.097 53.888 53.050 -0.433 0.000 0.852 191 N CB -0.513 37.611 38.487 -0.604 0.000 1.003 191 N HN 0.431 nan 8.380 nan 0.000 0.424 192 R N 0.662 120.959 120.500 -0.338 0.000 2.120 192 R HA -0.010 4.339 4.340 0.015 0.000 0.234 192 R C 1.640 177.758 176.300 -0.304 0.000 1.123 192 R CA 0.779 56.717 56.100 -0.271 0.000 0.975 192 R CB -0.104 30.031 30.300 -0.276 0.000 0.866 192 R HN -0.026 nan 8.270 nan 0.000 0.446 193 V N 0.529 120.102 119.914 -0.569 0.000 2.358 193 V HA -0.252 3.877 4.120 0.015 0.000 0.246 193 V C 2.187 178.059 176.094 -0.370 0.000 1.047 193 V CA 1.851 63.731 62.300 -0.701 0.000 1.035 193 V CB -0.739 30.171 31.823 -1.523 0.000 0.658 193 V HN 0.470 nan 8.190 nan 0.000 0.452 194 H N -0.271 118.569 119.070 -0.383 0.000 2.353 194 H HA -0.139 4.426 4.556 0.015 0.000 0.298 194 H C 2.404 177.700 175.328 -0.053 0.000 1.103 194 H CA 2.088 58.046 56.048 -0.150 0.000 1.293 194 H CB -0.201 29.474 29.762 -0.144 0.000 1.372 194 H HN 0.317 nan 8.280 nan 0.000 0.501 195 V N -0.101 119.839 119.914 0.044 0.000 2.427 195 V HA -0.246 3.883 4.120 0.015 0.000 0.248 195 V C 2.261 178.388 176.094 0.056 0.000 1.051 195 V CA 1.696 64.012 62.300 0.026 0.000 1.048 195 V CB -0.656 31.154 31.823 -0.022 0.000 0.666 195 V HN 0.471 nan 8.190 nan 0.000 0.456 196 W N 0.389 121.618 121.300 -0.119 0.000 2.358 196 W HA -0.165 4.504 4.660 0.015 0.000 0.303 196 W C 2.254 178.728 176.519 -0.075 0.000 1.208 196 W CA 1.854 59.140 57.345 -0.099 0.000 1.274 196 W CB -0.127 29.265 29.460 -0.115 0.000 1.138 196 W HN 0.045 nan 8.180 nan 0.000 0.515 197 V N 1.028 121.069 119.914 0.211 0.000 2.427 197 V HA 0.035 4.164 4.120 0.015 0.000 0.248 197 V C 1.669 177.689 176.094 -0.123 0.000 1.051 197 V CA 1.558 63.870 62.300 0.019 0.000 1.048 197 V CB -1.571 30.387 31.823 0.226 0.000 0.666 197 V HN 0.507 nan 8.190 nan 0.000 0.456 198 G N -0.966 107.810 108.800 -0.040 0.000 2.642 198 G HA2 0.257 4.226 3.960 0.015 0.000 0.231 198 G HA3 0.257 4.226 3.960 0.015 0.000 0.231 198 G C 0.575 175.478 174.900 0.006 0.000 1.338 198 G CA -0.400 44.672 45.100 -0.045 0.000 0.883 198 G HN 1.728 nan 8.290 nan 0.000 0.570 199 G N -1.854 106.946 108.800 -0.000 0.000 2.578 199 G HA2 -0.077 3.893 3.960 0.015 0.000 0.275 199 G HA3 -0.077 3.893 3.960 0.015 0.000 0.275 199 G C 0.879 175.816 174.900 0.061 0.000 1.271 199 G CA 1.478 46.596 45.100 0.030 0.000 0.941 199 G HN 1.745 nan 8.290 nan 0.000 0.564 200 Q N -1.189 118.663 119.800 0.086 0.000 2.226 200 Q HA 0.086 4.435 4.340 0.015 0.000 0.204 200 Q C 2.614 178.707 176.000 0.156 0.000 0.975 200 Q CA 2.078 57.945 55.803 0.106 0.000 0.866 200 Q CB -0.159 28.653 28.738 0.124 0.000 0.915 200 Q HN 0.556 nan 8.270 nan 0.000 0.440 201 M N -0.285 119.431 119.600 0.193 0.000 2.446 201 M HA -0.020 4.469 4.480 0.015 0.000 0.263 201 M C 1.273 177.770 176.300 0.328 0.000 1.066 201 M CA 1.146 56.627 55.300 0.303 0.000 1.087 201 M CB -0.148 32.612 32.600 0.267 0.000 1.406 201 M HN 0.145 nan 8.290 nan 0.000 0.459 202 A N -0.839 122.088 122.820 0.178 0.000 2.251 202 A HA 0.241 4.570 4.320 0.015 0.000 0.209 202 A C 1.050 178.679 177.584 0.075 0.000 1.187 202 A CA 0.674 52.781 52.037 0.116 0.000 0.823 202 A CB -0.934 18.101 19.000 0.058 0.000 0.846 202 A HN 0.550 nan 8.150 nan 0.000 0.486 203 T N -6.010 108.604 114.554 0.100 0.000 2.905 203 T HA 0.536 4.895 4.350 0.015 0.000 0.283 203 T C 1.334 176.102 174.700 0.113 0.000 1.031 203 T CA 0.148 62.294 62.100 0.076 0.000 1.002 203 T CB 1.149 70.055 68.868 0.064 0.000 1.200 203 T HN 0.254 nan 8.240 nan 0.000 0.560 204 G N -0.144 108.713 108.800 0.094 0.000 2.462 204 G HA2 -0.056 3.913 3.960 0.015 0.000 0.220 204 G HA3 -0.056 3.913 3.960 0.015 0.000 0.220 204 G C 1.049 176.098 174.900 0.248 0.000 1.121 204 G CA 1.040 46.222 45.100 0.136 0.000 0.758 204 G HN 1.342 nan 8.290 nan 0.000 0.559 205 V N 0.023 120.031 119.914 0.156 0.000 3.140 205 V HA 0.305 4.434 4.120 0.015 0.000 0.379 205 V C 1.820 177.963 176.094 0.080 0.000 1.296 205 V CA 0.423 62.803 62.300 0.134 0.000 1.351 205 V CB -0.330 31.550 31.823 0.095 0.000 1.311 205 V HN 0.287 nan 8.190 nan 0.000 0.508 206 S N 0.982 116.722 115.700 0.067 0.000 2.419 206 S HA -0.018 4.461 4.470 0.015 0.000 0.233 206 S C -0.438 174.101 174.600 -0.101 0.000 1.016 206 S CA 1.208 59.474 58.200 0.110 0.000 0.974 206 S CB -1.565 61.865 63.200 0.383 0.000 0.786 206 S HN 0.614 nan 8.310 nan 0.000 0.492 207 P HA 0.055 nan 4.420 nan 0.000 0.236 207 P C 0.853 178.175 177.300 0.036 0.000 1.172 207 P CA 0.526 63.168 63.100 -0.764 0.000 0.759 207 P CB -0.278 30.801 31.700 -1.034 0.000 0.843 208 N N -0.397 118.405 118.700 0.171 0.000 2.272 208 N HA -0.118 4.631 4.740 0.015 0.000 0.185 208 N C 0.491 176.332 175.510 0.552 0.000 1.014 208 N CA 1.188 54.468 53.050 0.383 0.000 0.870 208 N CB -0.479 38.150 38.487 0.237 0.000 0.975 208 N HN 0.201 nan 8.380 nan 0.000 0.433 209 D N 0.068 120.685 120.400 0.361 0.000 2.274 209 D HA 0.159 4.808 4.640 0.015 0.000 0.239 209 D C -1.805 174.636 176.300 0.234 0.000 1.104 209 D CA -2.216 51.949 54.000 0.276 0.000 0.840 209 D CB 1.707 42.645 40.800 0.229 0.000 1.100 209 D HN -0.052 nan 8.370 nan 0.000 0.477 210 P HA -0.144 nan 4.420 nan 0.000 0.221 210 P C 1.478 178.934 177.300 0.259 0.000 1.145 210 P CA 0.330 63.547 63.100 0.194 0.000 0.795 210 P CB 0.375 31.812 31.700 -0.438 0.000 0.775 211 V N -1.196 118.779 119.914 0.101 0.000 2.867 211 V HA -0.218 3.911 4.120 0.015 0.000 0.260 211 V C 1.928 178.165 176.094 0.239 0.000 1.099 211 V CA 1.174 63.528 62.300 0.089 0.000 1.122 211 V CB -1.348 30.476 31.823 0.001 0.000 0.708 211 V HN -0.013 nan 8.190 nan 0.000 0.490 212 F N 0.244 120.210 119.950 0.027 0.000 2.087 212 F HA -0.280 4.254 4.527 0.012 0.000 0.299 212 F C 1.722 177.520 175.800 -0.004 0.000 1.100 212 F CA 2.549 60.509 58.000 -0.066 0.000 1.226 212 F CB -0.404 38.324 39.000 -0.454 0.000 0.983 212 F HN 0.332 nan 8.300 nan 0.000 0.479 213 W N -0.333 121.208 121.300 0.402 0.000 2.388 213 W HA -0.108 4.567 4.660 0.025 0.000 0.294 213 W C 2.017 178.697 176.519 0.267 0.000 1.212 213 W CA 0.274 57.797 57.345 0.296 0.000 1.271 213 W CB -0.750 28.881 29.460 0.284 0.000 1.126 213 W HN 0.006 nan 8.180 nan 0.000 0.535 214 L N -0.738 120.752 121.223 0.444 0.000 2.131 214 L HA -0.152 4.197 4.340 0.015 0.000 0.206 214 L C 2.399 179.560 176.870 0.484 0.000 1.087 214 L CA 1.797 56.863 54.840 0.376 0.000 0.767 214 L CB -1.624 40.556 42.059 0.202 0.000 0.917 214 L HN 0.064 nan 8.230 nan 0.000 0.441 215 H N -0.816 118.477 119.070 0.370 0.000 2.293 215 H HA -0.167 4.399 4.556 0.016 0.000 0.300 215 H C 2.262 177.690 175.328 0.167 0.000 1.082 215 H CA 2.029 58.282 56.048 0.342 0.000 1.308 215 H CB -0.177 29.653 29.762 0.114 0.000 1.375 215 H HN 0.338 nan 8.280 nan 0.000 0.495 216 H N -0.527 118.473 119.070 -0.118 0.000 2.457 216 H HA 0.025 4.590 4.556 0.015 0.000 0.294 216 H C 2.103 177.469 175.328 0.064 0.000 1.064 216 H CA 0.998 56.937 56.048 -0.183 0.000 1.330 216 H CB -0.179 29.432 29.762 -0.251 0.000 1.395 216 H HN 0.542 nan 8.280 nan 0.000 0.541 217 A N 0.317 123.314 122.820 0.295 0.000 2.015 217 A HA -0.190 4.139 4.320 0.015 0.000 0.219 217 A C 2.124 179.869 177.584 0.269 0.000 1.163 217 A CA 0.987 53.216 52.037 0.319 0.000 0.646 217 A CB -0.610 18.613 19.000 0.371 0.000 0.806 217 A HN 0.422 nan 8.150 nan 0.000 0.448 218 Y N 0.140 120.495 120.300 0.093 0.000 2.314 218 Y HA -0.038 4.520 4.550 0.014 0.000 0.294 218 Y C 2.274 178.083 175.900 -0.152 0.000 1.119 218 Y CA 1.238 59.250 58.100 -0.148 0.000 1.179 218 Y CB -0.285 38.020 38.460 -0.258 0.000 1.025 218 Y HN 0.043 nan 8.280 nan 0.000 0.541 219 V N 0.664 120.506 119.914 -0.120 0.000 2.324 219 V HA -0.340 3.789 4.120 0.015 0.000 0.250 219 V C 2.036 178.085 176.094 -0.075 0.000 1.060 219 V CA 2.436 64.650 62.300 -0.144 0.000 1.042 219 V CB -0.748 30.944 31.823 -0.219 0.000 0.650 219 V HN 0.429 nan 8.190 nan 0.000 0.450 220 D N -0.373 120.055 120.400 0.048 0.000 2.144 220 D HA -0.213 4.436 4.640 0.015 0.000 0.199 220 D C 2.234 178.627 176.300 0.156 0.000 0.984 220 D CA 1.350 55.497 54.000 0.246 0.000 0.834 220 D CB -0.138 40.867 40.800 0.341 0.000 0.955 220 D HN 0.366 nan 8.370 nan 0.000 0.465 221 K N -0.157 120.144 120.400 -0.166 0.000 2.057 221 K HA -0.108 4.221 4.320 0.015 0.000 0.207 221 K C 2.166 178.472 176.600 -0.490 0.000 1.049 221 K CA 0.871 56.741 56.287 -0.695 0.000 0.931 221 K CB -0.115 31.682 32.500 -1.173 0.000 0.714 221 K HN 0.222 nan 8.250 nan 0.000 0.440 222 L N -0.278 120.685 121.223 -0.433 0.000 2.083 222 L HA -0.197 4.152 4.340 0.015 0.000 0.209 222 L C 2.374 179.408 176.870 0.273 0.000 1.083 222 L CA 0.968 55.703 54.840 -0.175 0.000 0.752 222 L CB -0.542 41.397 42.059 -0.201 0.000 0.899 222 L HN 0.446 nan 8.230 nan 0.000 0.433 223 W N 1.232 122.620 121.300 0.145 0.000 2.358 223 W HA -0.219 4.450 4.660 0.015 0.000 0.303 223 W C 2.518 179.214 176.519 0.294 0.000 1.208 223 W CA 1.486 59.046 57.345 0.359 0.000 1.274 223 W CB -0.503 29.136 29.460 0.299 0.000 1.138 223 W HN 0.120 nan 8.180 nan 0.000 0.515 224 A N 0.177 123.064 122.820 0.111 0.000 1.933 224 A HA -0.228 4.101 4.320 0.015 0.000 0.218 224 A C 1.907 179.485 177.584 -0.010 0.000 1.175 224 A CA 1.940 53.940 52.037 -0.062 0.000 0.628 224 A CB -0.798 18.055 19.000 -0.245 0.000 0.814 224 A HN 0.473 nan 8.150 nan 0.000 0.444 225 E N -1.744 118.434 120.200 -0.036 0.000 2.072 225 E HA -0.225 4.135 4.350 0.015 0.000 0.191 225 E C 1.759 178.387 176.600 0.045 0.000 0.985 225 E CA 1.196 57.572 56.400 -0.039 0.000 0.801 225 E CB -0.258 29.391 29.700 -0.085 0.000 0.750 225 E HN 0.869 nan 8.360 nan 0.000 0.452 226 W N 2.147 123.413 121.300 -0.056 0.000 2.338 226 W HA -0.231 4.437 4.660 0.013 0.000 0.304 226 W C 1.970 178.472 176.519 -0.027 0.000 1.212 226 W CA 1.658 58.930 57.345 -0.122 0.000 1.264 226 W CB 0.048 29.142 29.460 -0.609 0.000 1.142 226 W HN 0.019 nan 8.180 nan 0.000 0.512 227 Q N -0.206 119.692 119.800 0.162 0.000 2.124 227 Q HA -0.192 4.157 4.340 0.015 0.000 0.202 227 Q C 2.289 178.140 176.000 -0.248 0.000 0.977 227 Q CA 1.353 57.105 55.803 -0.085 0.000 0.850 227 Q CB -0.336 28.425 28.738 0.037 0.000 0.901 227 Q HN 0.220 nan 8.270 nan 0.000 0.429 228 R N 0.581 120.979 120.500 -0.170 0.000 2.092 228 R HA -0.035 4.315 4.340 0.015 0.000 0.231 228 R C 1.982 178.115 176.300 -0.278 0.000 1.119 228 R CA 1.047 57.045 56.100 -0.171 0.000 0.970 228 R CB -0.191 30.059 30.300 -0.082 0.000 0.864 228 R HN 0.238 nan 8.270 nan 0.000 0.440 229 R N -0.368 119.918 120.500 -0.357 0.000 2.236 229 R HA 0.013 4.362 4.340 0.015 0.000 0.208 229 R C 0.247 176.008 176.300 -0.898 0.000 1.036 229 R CA 0.711 56.502 56.100 -0.515 0.000 1.001 229 R CB 0.149 30.061 30.300 -0.647 0.000 0.896 229 R HN 0.300 nan 8.270 nan 0.000 0.464 230 H N -0.331 118.346 119.070 -0.654 0.000 2.439 230 H HA 0.161 4.726 4.556 0.015 0.000 0.228 230 H C -2.017 172.956 175.328 -0.593 0.000 1.423 230 H CA -1.789 53.848 56.048 -0.685 0.000 1.386 230 H CB 1.259 30.412 29.762 -1.016 0.000 1.641 230 H HN 0.033 nan 8.280 nan 0.000 0.508 231 P HA -0.123 nan 4.420 nan 0.000 0.225 231 P C 0.897 178.089 177.300 -0.180 0.000 1.148 231 P CA 1.069 63.975 63.100 -0.323 0.000 0.779 231 P CB 0.344 31.811 31.700 -0.389 0.000 0.780 232 D N -1.468 118.840 120.400 -0.153 0.000 2.339 232 D HA 0.042 4.691 4.640 0.015 0.000 0.217 232 D C 0.034 176.323 176.300 -0.018 0.000 1.050 232 D CA 0.014 53.977 54.000 -0.062 0.000 0.856 232 D CB -0.207 40.570 40.800 -0.039 0.000 0.922 232 D HN -0.006 nan 8.370 nan 0.000 0.518 233 S N -0.395 115.279 115.700 -0.043 0.000 2.532 233 S HA 0.819 5.298 4.470 0.015 0.000 0.301 233 S C -0.388 174.338 174.600 0.210 0.000 1.083 233 S CA -0.616 57.636 58.200 0.086 0.000 1.025 233 S CB 2.115 65.352 63.200 0.061 0.000 1.056 233 S HN 0.477 nan 8.310 nan 0.000 0.494 234 A N 1.185 124.201 122.820 0.325 0.000 2.583 234 A HA 0.704 5.033 4.320 0.015 0.000 0.289 234 A C -1.456 176.271 177.584 0.238 0.000 1.151 234 A CA -0.800 51.426 52.037 0.315 0.000 0.695 234 A CB 0.309 19.421 19.000 0.186 0.000 1.290 234 A HN 0.756 nan 8.150 nan 0.000 0.419 235 Y N 0.738 120.982 120.300 -0.094 0.000 2.805 235 Y HA 0.296 4.857 4.550 0.018 0.000 0.337 235 Y C 0.266 176.109 175.900 -0.095 0.000 1.252 235 Y CA 1.690 59.521 58.100 -0.448 0.000 1.515 235 Y CB 0.428 38.711 38.460 -0.295 0.000 1.305 235 Y HN 0.921 nan 8.280 nan 0.000 0.600 236 V N 4.803 124.475 119.914 -0.403 0.000 3.007 236 V HA 0.695 4.824 4.120 0.015 0.000 0.311 236 V C -2.846 172.944 176.094 -0.507 0.000 1.120 236 V CA -2.518 59.687 62.300 -0.158 0.000 0.980 236 V CB 1.812 33.712 31.823 0.129 0.000 1.033 236 V HN 0.681 nan 8.190 nan 0.000 0.429 237 P HA 0.338 nan 4.420 nan 0.000 0.276 237 P C 0.038 177.353 177.300 0.025 0.000 1.261 237 P CA -0.008 62.968 63.100 -0.206 0.000 0.800 237 P CB 1.197 32.674 31.700 -0.373 0.000 1.066 238 T N -3.163 111.430 114.554 0.064 0.000 3.308 238 T HA 0.604 4.963 4.350 0.015 0.000 0.270 238 T C 0.288 175.031 174.700 0.070 0.000 0.992 238 T CA -0.397 61.760 62.100 0.096 0.000 0.931 238 T CB -1.107 67.820 68.868 0.099 0.000 1.142 238 T HN 0.816 nan 8.240 nan 0.000 0.525 239 G N -0.769 108.064 108.800 0.056 0.000 2.462 239 G HA2 0.473 4.442 3.960 0.015 0.000 0.424 239 G HA3 0.473 4.442 3.960 0.015 0.000 0.424 239 G C 0.402 175.328 174.900 0.044 0.000 1.573 239 G CA -0.184 44.946 45.100 0.050 0.000 0.913 239 G HN 1.411 nan 8.290 nan 0.000 0.672 240 G N 0.166 108.991 108.800 0.041 0.000 2.147 240 G HA2 0.026 3.996 3.960 0.015 0.000 0.244 240 G HA3 0.026 3.996 3.960 0.015 0.000 0.244 240 G C 0.393 175.318 174.900 0.041 0.000 1.005 240 G CA 1.030 46.153 45.100 0.040 0.000 0.713 240 G HN 1.750 nan 8.290 nan 0.000 0.515 241 T N 2.249 116.823 114.554 0.034 0.000 2.738 241 T HA 0.501 4.861 4.350 0.015 0.000 0.298 241 T C -2.050 172.672 174.700 0.037 0.000 0.962 241 T CA -0.842 61.281 62.100 0.037 0.000 0.972 241 T CB 1.870 70.735 68.868 -0.005 0.000 0.928 241 T HN 0.099 nan 8.240 nan 0.000 0.474 242 P HA 0.191 nan 4.420 nan 0.000 0.268 242 P C 0.262 177.582 177.300 0.034 0.000 1.205 242 P CA 0.291 63.412 63.100 0.034 0.000 0.771 242 P CB 0.341 32.059 31.700 0.030 0.000 0.858 243 D N -0.769 119.648 120.400 0.028 0.000 2.792 243 D HA -0.123 4.526 4.640 0.015 0.000 0.192 243 D C -0.269 176.051 176.300 0.033 0.000 1.007 243 D CA 0.942 54.956 54.000 0.024 0.000 1.020 243 D CB -1.248 39.561 40.800 0.015 0.000 1.089 243 D HN 0.152 nan 8.370 nan 0.000 0.438 244 V N 0.763 120.698 119.914 0.036 0.000 2.769 244 V HA 0.470 4.600 4.120 0.015 0.000 0.312 244 V C 0.403 176.527 176.094 0.051 0.000 1.061 244 V CA -0.917 61.403 62.300 0.033 0.000 0.931 244 V CB 2.528 34.343 31.823 -0.013 0.000 1.010 244 V HN -0.096 nan 8.190 nan 0.000 0.433 245 V N 4.033 124.007 119.914 0.100 0.000 2.405 245 V HA 0.186 4.315 4.120 0.015 0.000 0.264 245 V C 0.364 176.563 176.094 0.175 0.000 1.048 245 V CA -0.391 61.992 62.300 0.140 0.000 0.966 245 V CB 0.240 32.175 31.823 0.187 0.000 1.015 245 V HN 0.817 nan 8.190 nan 0.000 0.477 246 D N 2.868 123.340 120.400 0.120 0.000 2.360 246 D HA 0.061 4.710 4.640 0.015 0.000 0.242 246 D C 1.201 177.599 176.300 0.164 0.000 1.184 246 D CA -0.451 53.637 54.000 0.147 0.000 0.930 246 D CB 1.710 42.557 40.800 0.077 0.000 1.161 246 D HN 0.395 nan 8.370 nan 0.000 0.447 247 L N 2.256 123.604 121.223 0.208 0.000 2.034 247 L HA -0.258 4.091 4.340 0.015 0.000 0.217 247 L C 1.197 178.039 176.870 -0.046 0.000 1.077 247 L CA 1.936 56.789 54.840 0.022 0.000 0.769 247 L CB -0.394 41.740 42.059 0.126 0.000 0.890 247 L HN 0.337 nan 8.230 nan 0.000 0.435 248 N N -0.177 118.532 118.700 0.015 0.000 2.251 248 N HA 0.100 4.849 4.740 0.015 0.000 0.217 248 N C -0.334 175.191 175.510 0.025 0.000 1.124 248 N CA 0.071 53.127 53.050 0.010 0.000 0.843 248 N CB 0.140 38.640 38.487 0.021 0.000 1.024 248 N HN 0.599 nan 8.380 nan 0.000 0.501 249 E N 0.392 120.614 120.200 0.037 0.000 2.283 249 E HA 0.186 4.545 4.350 0.015 0.000 0.271 249 E C 0.373 177.014 176.600 0.069 0.000 1.031 249 E CA -0.399 56.035 56.400 0.056 0.000 0.868 249 E CB 1.084 30.826 29.700 0.070 0.000 1.094 249 E HN 0.135 nan 8.360 nan 0.000 0.401 250 T N -0.784 113.822 114.554 0.087 0.000 2.874 250 T HA 0.481 4.841 4.350 0.015 0.000 0.281 250 T C 0.173 174.976 174.700 0.171 0.000 0.994 250 T CA -0.689 61.483 62.100 0.119 0.000 1.015 250 T CB 0.666 69.605 68.868 0.119 0.000 1.028 250 T HN 0.287 nan 8.240 nan 0.000 0.523 251 M N 1.386 121.138 119.600 0.253 0.000 2.364 251 M HA 0.392 4.881 4.480 0.015 0.000 0.334 251 M C 0.034 176.566 176.300 0.387 0.000 1.107 251 M CA -0.812 54.702 55.300 0.357 0.000 0.988 251 M CB 2.181 35.093 32.600 0.520 0.000 1.673 251 M HN 0.604 nan 8.290 nan 0.000 0.441 252 K N 3.223 123.806 120.400 0.305 0.000 2.258 252 K HA 0.179 4.508 4.320 0.015 0.000 0.264 252 K C -1.599 174.961 176.600 -0.066 0.000 1.007 252 K CA -1.233 55.182 56.287 0.213 0.000 0.941 252 K CB 0.628 33.326 32.500 0.330 0.000 0.966 252 K HN 0.359 nan 8.250 nan 0.000 0.480 253 P HA -0.097 nan 4.420 nan 0.000 0.240 253 P C 0.424 177.548 177.300 -0.293 0.000 1.190 253 P CA 0.825 63.746 63.100 -0.299 0.000 0.781 253 P CB 0.224 31.707 31.700 -0.362 0.000 0.931 254 W N 1.084 122.425 121.300 0.068 0.000 2.402 254 W HA -0.030 4.645 4.660 0.025 0.000 0.286 254 W C 1.013 177.563 176.519 0.051 0.000 1.221 254 W CA 0.326 57.693 57.345 0.035 0.000 1.257 254 W CB -1.767 27.690 29.460 -0.004 0.000 1.120 254 W HN 0.143 nan 8.180 nan 0.000 0.551 255 N N -0.806 118.067 118.700 0.289 0.000 2.889 255 N HA -0.205 4.544 4.740 0.015 0.000 0.234 255 N C 0.825 176.442 175.510 0.178 0.000 0.915 255 N CA 2.525 55.694 53.050 0.199 0.000 1.025 255 N CB -1.882 36.683 38.487 0.130 0.000 1.073 255 N HN 0.366 nan 8.380 nan 0.000 0.613 256 T N -3.243 111.429 114.554 0.198 0.000 3.129 256 T HA 0.533 4.892 4.350 0.015 0.000 0.267 256 T C 0.267 175.023 174.700 0.093 0.000 1.018 256 T CA -0.086 62.090 62.100 0.126 0.000 0.903 256 T CB 0.837 69.773 68.868 0.113 0.000 1.067 256 T HN 0.091 nan 8.240 nan 0.000 0.549 257 V N 0.995 120.972 119.914 0.106 0.000 2.925 257 V HA 0.692 4.821 4.120 0.015 0.000 0.311 257 V C -1.599 174.527 176.094 0.052 0.000 1.104 257 V CA -1.241 61.077 62.300 0.030 0.000 0.954 257 V CB 2.396 34.166 31.823 -0.088 0.000 1.022 257 V HN 0.436 nan 8.190 nan 0.000 0.427 258 R N 4.727 125.236 120.500 0.015 0.000 2.787 258 R HA 0.509 4.858 4.340 0.015 0.000 0.271 258 R C -2.113 174.153 176.300 -0.056 0.000 0.993 258 R CA -1.812 54.288 56.100 -0.000 0.000 0.993 258 R CB 1.217 31.509 30.300 -0.012 0.000 1.155 258 R HN 0.392 nan 8.270 nan 0.000 0.486 259 P HA -0.271 nan 4.420 nan 0.000 0.216 259 P C 0.954 178.136 177.300 -0.197 0.000 1.154 259 P CA 1.851 64.785 63.100 -0.276 0.000 0.865 259 P CB 0.091 31.281 31.700 -0.850 0.000 0.789 260 A N -0.130 122.590 122.820 -0.168 0.000 1.986 260 A HA -0.239 4.090 4.320 0.015 0.000 0.220 260 A C 1.859 179.421 177.584 -0.036 0.000 1.171 260 A CA 2.044 54.032 52.037 -0.083 0.000 0.640 260 A CB -1.303 17.666 19.000 -0.052 0.000 0.811 260 A HN 0.170 nan 8.150 nan 0.000 0.451 261 D N -0.978 119.410 120.400 -0.021 0.000 2.355 261 D HA 0.096 4.745 4.640 0.015 0.000 0.218 261 D C 1.122 177.474 176.300 0.086 0.000 1.004 261 D CA 0.602 54.613 54.000 0.017 0.000 0.880 261 D CB 0.207 41.020 40.800 0.021 0.000 0.911 261 D HN 0.470 nan 8.370 nan 0.000 0.528 262 L N 0.002 121.265 121.223 0.066 0.000 2.858 262 L HA 0.189 4.538 4.340 0.015 0.000 0.251 262 L C 1.977 178.889 176.870 0.071 0.000 1.149 262 L CA 0.033 54.942 54.840 0.115 0.000 0.955 262 L CB 0.537 42.643 42.059 0.078 0.000 1.289 262 L HN -0.126 nan 8.230 nan 0.000 0.542 263 L N -0.557 120.673 121.223 0.012 0.000 2.141 263 L HA -0.070 4.279 4.340 0.015 0.000 0.209 263 L C 0.717 177.446 176.870 -0.236 0.000 1.094 263 L CA 0.886 55.653 54.840 -0.121 0.000 0.763 263 L CB -0.232 41.815 42.059 -0.020 0.000 0.908 263 L HN 0.212 nan 8.230 nan 0.000 0.437 264 D N -0.107 120.210 120.400 -0.140 0.000 2.428 264 D HA 0.009 4.658 4.640 0.015 0.000 0.221 264 D C 1.457 177.621 176.300 -0.226 0.000 1.123 264 D CA -0.313 53.561 54.000 -0.211 0.000 0.869 264 D CB 0.561 41.232 40.800 -0.215 0.000 1.032 264 D HN 0.221 nan 8.370 nan 0.000 0.506 265 H N 1.805 120.722 119.070 -0.256 0.000 2.456 265 H HA -0.132 4.431 4.556 0.012 0.000 0.296 265 H C 1.227 176.282 175.328 -0.455 0.000 1.079 265 H CA 1.588 57.398 56.048 -0.396 0.000 1.322 265 H CB -0.770 28.681 29.762 -0.519 0.000 1.388 265 H HN 0.404 nan 8.280 nan 0.000 0.538 266 T N -1.471 112.543 114.554 -0.900 0.000 2.977 266 T HA 0.100 4.460 4.350 0.015 0.000 0.271 266 T C 2.211 176.662 174.700 -0.415 0.000 1.105 266 T CA 0.855 62.593 62.100 -0.605 0.000 1.116 266 T CB -0.508 68.056 68.868 -0.506 0.000 0.878 266 T HN 0.488 nan 8.240 nan 0.000 0.509 267 A N 0.050 122.578 122.820 -0.488 0.000 2.125 267 A HA 0.103 4.432 4.320 0.015 0.000 0.219 267 A C 1.682 178.867 177.584 -0.665 0.000 1.156 267 A CA 0.953 52.622 52.037 -0.614 0.000 0.671 267 A CB -0.665 17.840 19.000 -0.826 0.000 0.794 267 A HN 0.748 nan 8.150 nan 0.000 0.459 268 Y N -3.061 117.084 120.300 -0.257 0.000 2.585 268 Y HA 0.330 4.874 4.550 -0.011 0.000 0.272 268 Y C 0.289 176.197 175.900 0.013 0.000 1.119 268 Y CA -0.182 57.849 58.100 -0.114 0.000 1.255 268 Y CB 0.506 38.925 38.460 -0.068 0.000 1.284 268 Y HN 0.420 nan 8.280 nan 0.000 0.499 269 Y N -2.232 118.115 120.300 0.078 0.000 2.677 269 Y HA 0.645 5.193 4.550 -0.004 0.000 0.334 269 Y C -0.656 175.210 175.900 -0.056 0.000 1.196 269 Y CA -1.784 56.303 58.100 -0.022 0.000 1.059 269 Y CB 0.684 39.101 38.460 -0.071 0.000 1.315 269 Y HN -0.112 nan 8.280 nan 0.000 0.455 270 T N -1.506 113.097 114.554 0.081 0.000 2.910 270 T HA 0.773 5.132 4.350 0.015 0.000 0.287 270 T C -1.129 173.500 174.700 -0.117 0.000 1.050 270 T CA -0.773 61.344 62.100 0.029 0.000 1.011 270 T CB 1.716 70.630 68.868 0.076 0.000 1.195 270 T HN 0.493 nan 8.240 nan 0.000 0.540 271 F N 1.199 121.286 119.950 0.228 0.000 2.440 271 F HA 0.327 4.872 4.527 0.031 0.000 0.328 271 F C 1.714 177.615 175.800 0.168 0.000 1.070 271 F CA -0.817 57.300 58.000 0.194 0.000 1.011 271 F CB 1.130 40.187 39.000 0.096 0.000 1.226 271 F HN 0.766 nan 8.300 nan 0.000 0.491 272 D N 0.768 121.408 120.400 0.399 0.000 2.149 272 D HA -0.052 4.597 4.640 0.015 0.000 0.198 272 D C 0.169 176.602 176.300 0.222 0.000 0.990 272 D CA 1.326 55.477 54.000 0.252 0.000 0.839 272 D CB -0.206 40.722 40.800 0.212 0.000 0.948 272 D HN 0.436 nan 8.370 nan 0.000 0.460 273 A N -0.868 122.104 122.820 0.254 0.000 2.488 273 A HA 0.623 4.952 4.320 0.015 0.000 0.295 273 A C -1.907 175.734 177.584 0.095 0.000 1.045 273 A CA -0.760 51.371 52.037 0.156 0.000 0.703 273 A CB 1.384 20.454 19.000 0.117 0.000 1.271 273 A HN 0.167 nan 8.150 nan 0.000 0.400 274 L N 1.546 122.800 121.223 0.052 0.000 2.676 274 L HA 0.398 4.747 4.340 0.015 0.000 0.262 274 L C -0.318 176.510 176.870 -0.070 0.000 0.965 274 L CA 0.104 54.922 54.840 -0.036 0.000 0.920 274 L CB 1.566 43.633 42.059 0.015 0.000 1.260 274 L HN 0.861 nan 8.230 nan 0.000 0.422 275 E N 2.812 122.979 120.200 -0.055 0.000 2.408 275 E HA 0.149 4.508 4.350 0.015 0.000 0.259 275 E C -0.680 175.871 176.600 -0.081 0.000 1.110 275 E CA -0.306 56.082 56.400 -0.020 0.000 0.929 275 E CB 0.534 30.239 29.700 0.009 0.000 0.971 275 E HN 0.526 nan 8.360 nan 0.000 0.438 276 H N 1.450 120.531 119.070 0.017 0.000 2.527 276 H HA 0.032 4.597 4.556 0.015 0.000 0.321 276 H C 0.364 175.708 175.328 0.028 0.000 1.087 276 H CA -0.442 55.622 56.048 0.027 0.000 1.337 276 H CB 0.758 30.531 29.762 0.018 0.000 1.440 276 H HN 0.589 nan 8.280 nan 0.000 0.490 277 H N 0.000 119.088 119.070 0.029 0.000 2.539 277 H HA 0.000 4.565 4.556 0.015 0.000 0.296 277 H CA 0.000 56.025 56.048 -0.039 0.000 1.023 277 H CB 0.000 29.721 29.762 -0.069 0.000 1.292 277 H HN 0.000 nan 8.280 nan 0.000 0.496