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 2zmz_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 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 0.000 174.745 174.700 0.075 0.000 1.109 2 T CA 0.000 62.140 62.100 0.066 0.000 1.349 2 T CB 0.000 68.903 68.868 0.058 0.000 0.612 3 V N 2.222 122.166 119.914 0.050 0.000 2.409 3 V HA 0.570 4.697 4.120 0.011 0.000 0.291 3 V C 0.013 176.134 176.094 0.045 0.000 1.020 3 V CA -0.925 61.408 62.300 0.054 0.000 0.848 3 V CB 1.576 33.436 31.823 0.062 0.000 0.990 3 V HN 0.327 nan 8.190 nan 0.000 0.430 4 R N 3.952 124.478 120.500 0.042 0.000 2.254 4 R HA 0.538 4.884 4.340 0.011 0.000 0.318 4 R C -0.532 175.942 176.300 0.290 0.000 1.031 4 R CA -0.540 55.628 56.100 0.113 0.000 0.905 4 R CB 1.442 31.780 30.300 0.064 0.000 1.050 4 R HN 0.628 nan 8.270 nan 0.000 0.456 5 K N 1.578 122.044 120.400 0.109 0.000 2.221 5 K HA 0.190 4.516 4.320 0.011 0.000 0.243 5 K C -0.191 176.101 176.600 -0.513 0.000 0.968 5 K CA -1.071 55.194 56.287 -0.036 0.000 0.846 5 K CB 1.197 33.664 32.500 -0.054 0.000 1.141 5 K HN 0.342 nan 8.250 nan 0.000 0.434 6 N N 2.436 120.662 118.700 -0.790 0.000 2.447 6 N HA -0.097 4.650 4.740 0.011 0.000 0.263 6 N C 0.805 176.046 175.510 -0.449 0.000 1.226 6 N CA 0.472 52.902 53.050 -1.034 0.000 0.906 6 N CB 1.128 39.317 38.487 -0.498 0.000 1.060 6 N HN 0.583 nan 8.380 nan 0.000 0.468 7 Q N 4.238 123.833 119.800 -0.343 0.000 2.217 7 Q HA -0.175 4.172 4.340 0.011 0.000 0.209 7 Q C 1.476 177.473 176.000 -0.006 0.000 0.988 7 Q CA 2.360 58.115 55.803 -0.078 0.000 0.878 7 Q CB -0.617 28.063 28.738 -0.096 0.000 0.909 7 Q HN 0.578 nan 8.270 nan 0.000 0.424 8 A N 0.465 123.240 122.820 -0.076 0.000 2.172 8 A HA -0.058 4.268 4.320 0.011 0.000 0.216 8 A C 2.061 179.625 177.584 -0.033 0.000 1.154 8 A CA 1.442 53.461 52.037 -0.031 0.000 0.701 8 A CB -0.739 18.239 19.000 -0.036 0.000 0.789 8 A HN 0.653 nan 8.150 nan 0.000 0.465 9 T N -2.894 111.620 114.554 -0.066 0.000 3.054 9 T HA 0.410 4.767 4.350 0.011 0.000 0.255 9 T C 0.470 175.128 174.700 -0.069 0.000 1.035 9 T CA -0.364 61.701 62.100 -0.059 0.000 0.941 9 T CB -0.439 68.393 68.868 -0.060 0.000 1.026 9 T HN 0.195 nan 8.240 nan 0.000 0.533 10 L N 3.582 124.750 121.223 -0.092 0.000 2.483 10 L HA 0.270 4.617 4.340 0.011 0.000 0.276 10 L C 1.370 178.167 176.870 -0.122 0.000 1.213 10 L CA -0.382 54.378 54.840 -0.133 0.000 0.843 10 L CB 0.452 42.368 42.059 -0.239 0.000 1.107 10 L HN 0.396 nan 8.230 nan 0.000 0.487 11 T N -0.635 113.855 114.554 -0.108 0.000 2.788 11 T HA 0.329 4.686 4.350 0.011 0.000 0.280 11 T C 1.189 175.819 174.700 -0.118 0.000 0.984 11 T CA -0.190 61.856 62.100 -0.090 0.000 0.972 11 T CB 1.353 70.183 68.868 -0.064 0.000 1.039 11 T HN 0.637 nan 8.240 nan 0.000 0.530 12 A N 0.390 123.156 122.820 -0.090 0.000 1.883 12 A HA -0.118 4.209 4.320 0.011 0.000 0.217 12 A C 2.040 179.567 177.584 -0.095 0.000 1.186 12 A CA 2.252 54.233 52.037 -0.094 0.000 0.624 12 A CB -1.429 17.534 19.000 -0.061 0.000 0.822 12 A HN 1.022 nan 8.150 nan 0.000 0.444 13 D N -0.777 119.580 120.400 -0.071 0.000 2.144 13 D HA -0.136 4.511 4.640 0.011 0.000 0.199 13 D C 1.910 178.172 176.300 -0.064 0.000 0.984 13 D CA 1.567 55.532 54.000 -0.057 0.000 0.834 13 D CB -0.150 40.626 40.800 -0.041 0.000 0.955 13 D HN 0.634 nan 8.370 nan 0.000 0.465 14 E N -0.054 120.096 120.200 -0.084 0.000 2.077 14 E HA -0.177 4.180 4.350 0.011 0.000 0.193 14 E C 2.133 178.661 176.600 -0.121 0.000 0.989 14 E CA 0.888 57.236 56.400 -0.087 0.000 0.800 14 E CB 0.045 29.680 29.700 -0.108 0.000 0.746 14 E HN 0.298 nan 8.360 nan 0.000 0.452 15 K N 0.565 120.821 120.400 -0.241 0.000 2.032 15 K HA -0.180 4.146 4.320 0.011 0.000 0.209 15 K C 2.297 178.821 176.600 -0.126 0.000 1.048 15 K CA 1.126 57.188 56.287 -0.374 0.000 0.927 15 K CB -0.170 31.997 32.500 -0.554 0.000 0.712 15 K HN -0.004 nan 8.250 nan 0.000 0.441 16 R N 1.478 121.921 120.500 -0.094 0.000 2.073 16 R HA -0.130 4.217 4.340 0.011 0.000 0.234 16 R C 2.204 178.495 176.300 -0.015 0.000 1.134 16 R CA 1.581 57.651 56.100 -0.049 0.000 0.952 16 R CB -0.006 30.263 30.300 -0.051 0.000 0.850 16 R HN 0.093 nan 8.270 nan 0.000 0.433 17 R N -0.673 119.825 120.500 -0.004 0.000 2.092 17 R HA -0.125 4.222 4.340 0.011 0.000 0.231 17 R C 2.154 178.481 176.300 0.045 0.000 1.119 17 R CA 1.556 57.661 56.100 0.009 0.000 0.970 17 R CB -0.470 29.834 30.300 0.007 0.000 0.864 17 R HN 0.248 nan 8.270 nan 0.000 0.440 18 F N 1.024 120.945 119.950 -0.049 0.000 2.075 18 F HA -0.203 4.327 4.527 0.005 0.000 0.297 18 F C 1.987 177.830 175.800 0.072 0.000 1.113 18 F CA 1.337 59.339 58.000 0.003 0.000 1.218 18 F CB -0.326 38.677 39.000 0.005 0.000 0.984 18 F HN -0.278 nan 8.300 nan 0.000 0.472 19 V N 0.766 120.737 119.914 0.094 0.000 2.287 19 V HA -0.345 3.782 4.120 0.011 0.000 0.248 19 V C 2.766 178.826 176.094 -0.056 0.000 1.053 19 V CA 2.005 64.330 62.300 0.041 0.000 1.027 19 V CB -1.592 30.254 31.823 0.038 0.000 0.646 19 V HN 0.518 nan 8.190 nan 0.000 0.447 20 A N -0.325 122.465 122.820 -0.051 0.000 1.933 20 A HA -0.071 4.256 4.320 0.011 0.000 0.218 20 A C 2.385 179.941 177.584 -0.048 0.000 1.175 20 A CA 1.985 53.996 52.037 -0.043 0.000 0.628 20 A CB -0.680 18.299 19.000 -0.034 0.000 0.814 20 A HN 0.580 nan 8.150 nan 0.000 0.444 21 A N -0.624 122.138 122.820 -0.095 0.000 1.930 21 A HA 0.054 4.380 4.320 0.011 0.000 0.217 21 A C 2.203 179.717 177.584 -0.116 0.000 1.175 21 A CA 1.614 53.580 52.037 -0.118 0.000 0.627 21 A CB -0.808 18.094 19.000 -0.164 0.000 0.815 21 A HN 0.347 nan 8.150 nan 0.000 0.443 22 V N 0.177 119.990 119.914 -0.168 0.000 2.343 22 V HA -0.245 3.881 4.120 0.011 0.000 0.247 22 V C 2.542 178.766 176.094 0.217 0.000 1.051 22 V CA 1.911 64.221 62.300 0.018 0.000 1.036 22 V CB -0.705 31.082 31.823 -0.061 0.000 0.654 22 V HN 0.570 nan 8.190 nan 0.000 0.451 23 L N -0.105 121.229 121.223 0.186 0.000 2.141 23 L HA -0.169 4.177 4.340 0.011 0.000 0.209 23 L C 2.620 179.591 176.870 0.168 0.000 1.094 23 L CA 1.643 56.634 54.840 0.251 0.000 0.763 23 L CB -0.472 41.661 42.059 0.123 0.000 0.908 23 L HN 0.397 nan 8.230 nan 0.000 0.437 24 E N 0.841 121.097 120.200 0.093 0.000 2.072 24 E HA -0.170 4.186 4.350 0.011 0.000 0.190 24 E C 2.176 178.833 176.600 0.095 0.000 0.982 24 E CA 1.198 57.640 56.400 0.070 0.000 0.803 24 E CB -0.251 29.465 29.700 0.027 0.000 0.755 24 E HN 0.368 nan 8.360 nan 0.000 0.453 25 L N 0.283 121.577 121.223 0.118 0.000 2.079 25 L HA -0.184 4.163 4.340 0.011 0.000 0.210 25 L C 2.471 179.492 176.870 0.253 0.000 1.081 25 L CA 1.548 56.499 54.840 0.186 0.000 0.752 25 L CB -0.551 41.649 42.059 0.235 0.000 0.896 25 L HN 0.140 nan 8.230 nan 0.000 0.433 26 K N 0.821 121.358 120.400 0.228 0.000 2.025 26 K HA -0.197 4.130 4.320 0.011 0.000 0.207 26 K C 2.234 178.881 176.600 0.078 0.000 1.049 26 K CA 1.422 57.767 56.287 0.096 0.000 0.933 26 K CB -0.303 32.145 32.500 -0.087 0.000 0.714 26 K HN 0.006 nan 8.250 nan 0.000 0.438 27 R N 0.406 120.962 120.500 0.093 0.000 2.105 27 R HA -0.105 4.242 4.340 0.011 0.000 0.239 27 R C 1.904 178.243 176.300 0.065 0.000 1.135 27 R CA 1.962 58.103 56.100 0.069 0.000 0.967 27 R CB -0.418 29.923 30.300 0.067 0.000 0.861 27 R HN 0.477 nan 8.270 nan 0.000 0.442 28 S N -1.597 114.151 115.700 0.080 0.000 2.561 28 S HA 0.095 4.571 4.470 0.011 0.000 0.225 28 S C 1.331 175.978 174.600 0.079 0.000 0.977 28 S CA 0.665 58.908 58.200 0.072 0.000 0.926 28 S CB 0.501 63.744 63.200 0.072 0.000 0.769 28 S HN 0.603 nan 8.310 nan 0.000 0.533 29 G N 1.554 110.413 108.800 0.098 0.000 2.175 29 G HA2 -0.286 3.680 3.960 0.011 0.000 0.244 29 G HA3 -0.286 3.680 3.960 0.011 0.000 0.244 29 G C 0.984 175.972 174.900 0.146 0.000 0.982 29 G CA 0.260 45.421 45.100 0.102 0.000 0.641 29 G HN 0.519 nan 8.290 nan 0.000 0.527 30 R N -1.150 119.462 120.500 0.186 0.000 2.090 30 R HA 0.096 4.443 4.340 0.011 0.000 0.228 30 R C 2.144 178.687 176.300 0.405 0.000 1.110 30 R CA 1.328 57.567 56.100 0.232 0.000 0.973 30 R CB -0.338 30.103 30.300 0.235 0.000 0.869 30 R HN 0.484 nan 8.270 nan 0.000 0.440 31 Y N 2.249 122.738 120.300 0.316 0.000 2.128 31 Y HA -0.284 4.273 4.550 0.010 0.000 0.284 31 Y C 1.732 177.858 175.900 0.377 0.000 1.154 31 Y CA 1.850 60.202 58.100 0.419 0.000 1.149 31 Y CB -0.126 38.483 38.460 0.249 0.000 0.976 31 Y HN 0.009 nan 8.280 nan 0.000 0.505 32 D N -0.095 120.539 120.400 0.390 0.000 2.218 32 D HA -0.148 4.499 4.640 0.011 0.000 0.204 32 D C 1.874 178.288 176.300 0.190 0.000 0.976 32 D CA 1.196 55.348 54.000 0.253 0.000 0.853 32 D CB -0.125 40.761 40.800 0.143 0.000 0.939 32 D HN 0.485 nan 8.370 nan 0.000 0.481 33 E N -0.347 119.948 120.200 0.159 0.000 2.274 33 E HA -0.076 4.281 4.350 0.011 0.000 0.194 33 E C 1.948 178.591 176.600 0.072 0.000 0.996 33 E CA 0.184 56.622 56.400 0.064 0.000 0.840 33 E CB -0.294 29.389 29.700 -0.028 0.000 0.772 33 E HN 0.408 nan 8.360 nan 0.000 0.491 34 F N 0.470 120.509 119.950 0.150 0.000 2.186 34 F HA -0.156 4.374 4.527 0.005 0.000 0.299 34 F C 2.418 178.409 175.800 0.319 0.000 1.090 34 F CA 0.640 58.800 58.000 0.267 0.000 1.307 34 F CB -0.499 38.564 39.000 0.105 0.000 1.019 34 F HN -0.145 nan 8.300 nan 0.000 0.489 35 V N 0.131 120.231 119.914 0.310 0.000 2.343 35 V HA -0.296 3.831 4.120 0.011 0.000 0.247 35 V C 2.488 178.715 176.094 0.221 0.000 1.051 35 V CA 2.042 64.463 62.300 0.202 0.000 1.036 35 V CB -0.686 31.230 31.823 0.156 0.000 0.654 35 V HN 0.253 nan 8.190 nan 0.000 0.451 36 R N -0.205 120.408 120.500 0.188 0.000 2.075 36 R HA -0.151 4.196 4.340 0.011 0.000 0.232 36 R C 2.459 178.862 176.300 0.171 0.000 1.126 36 R CA 1.999 58.183 56.100 0.141 0.000 0.963 36 R CB -0.489 29.868 30.300 0.095 0.000 0.858 36 R HN 0.540 nan 8.270 nan 0.000 0.435 37 T N 0.252 114.942 114.554 0.226 0.000 2.665 37 T HA -0.229 4.127 4.350 0.011 0.000 0.268 37 T C 1.636 176.539 174.700 0.339 0.000 1.035 37 T CA 1.599 63.870 62.100 0.284 0.000 1.151 37 T CB -0.538 68.518 68.868 0.313 0.000 0.862 37 T HN 0.432 nan 8.240 nan 0.000 0.438 38 H N 1.070 120.267 119.070 0.211 0.000 2.353 38 H HA -0.088 4.474 4.556 0.010 0.000 0.300 38 H C 2.435 177.846 175.328 0.138 0.000 1.090 38 H CA 1.924 58.039 56.048 0.111 0.000 1.327 38 H CB -0.285 29.495 29.762 0.031 0.000 1.383 38 H HN 0.297 nan 8.280 nan 0.000 0.508 39 N N 0.712 119.513 118.700 0.168 0.000 2.166 39 N HA -0.160 4.587 4.740 0.011 0.000 0.186 39 N C 2.053 177.554 175.510 -0.015 0.000 1.019 39 N CA 1.460 54.550 53.050 0.067 0.000 0.856 39 N CB -0.262 38.278 38.487 0.088 0.000 0.993 39 N HN 0.557 nan 8.380 nan 0.000 0.426 40 E N -0.820 119.386 120.200 0.010 0.000 2.051 40 E HA -0.207 4.150 4.350 0.011 0.000 0.192 40 E C 1.445 177.910 176.600 -0.226 0.000 0.991 40 E CA 1.049 57.386 56.400 -0.104 0.000 0.799 40 E CB -0.311 29.323 29.700 -0.110 0.000 0.748 40 E HN 0.454 nan 8.360 nan 0.000 0.449 41 F N 0.739 120.569 119.950 -0.198 0.000 2.186 41 F HA -0.079 4.456 4.527 0.015 0.000 0.299 41 F C 2.428 178.074 175.800 -0.256 0.000 1.090 41 F CA 0.996 58.832 58.000 -0.273 0.000 1.307 41 F CB -0.179 38.513 39.000 -0.513 0.000 1.019 41 F HN 0.093 nan 8.300 nan 0.000 0.489 42 I N -0.371 120.085 120.570 -0.190 0.000 2.394 42 I HA -0.291 3.886 4.170 0.011 0.000 0.251 42 I C 2.055 178.052 176.117 -0.200 0.000 1.136 42 I CA 1.365 62.452 61.300 -0.355 0.000 1.425 42 I CB -0.103 37.627 38.000 -0.450 0.000 1.079 42 I HN 0.106 nan 8.210 nan 0.000 0.425 43 M N -0.717 118.791 119.600 -0.153 0.000 2.506 43 M HA -0.061 4.426 4.480 0.011 0.000 0.260 43 M C 2.084 178.300 176.300 -0.140 0.000 1.104 43 M CA 1.301 56.525 55.300 -0.127 0.000 1.112 43 M CB -0.052 32.485 32.600 -0.105 0.000 1.401 43 M HN 0.417 nan 8.290 nan 0.000 0.473 44 S N -1.900 113.695 115.700 -0.175 0.000 2.497 44 S HA 0.076 4.552 4.470 0.011 0.000 0.221 44 S C 0.442 174.953 174.600 -0.148 0.000 1.037 44 S CA -0.363 57.727 58.200 -0.184 0.000 0.920 44 S CB -0.089 62.947 63.200 -0.273 0.000 0.800 44 S HN 0.207 nan 8.310 nan 0.000 0.505 45 D N 3.681 124.010 120.400 -0.118 0.000 2.434 45 D HA 0.308 4.954 4.640 0.011 0.000 0.252 45 D C 0.249 176.488 176.300 -0.101 0.000 1.185 45 D CA 0.777 54.734 54.000 -0.072 0.000 0.886 45 D CB 1.100 41.905 40.800 0.009 0.000 1.148 45 D HN 0.598 nan 8.370 nan 0.000 0.483 46 T N -1.226 113.266 114.554 -0.103 0.000 2.906 46 T HA 0.253 4.610 4.350 0.011 0.000 0.295 46 T C 0.642 175.266 174.700 -0.127 0.000 1.075 46 T CA -0.892 61.131 62.100 -0.128 0.000 1.005 46 T CB 2.009 70.810 68.868 -0.112 0.000 1.136 46 T HN -0.072 nan 8.240 nan 0.000 0.498 47 D N 0.942 121.244 120.400 -0.163 0.000 2.219 47 D HA -0.032 4.614 4.640 0.011 0.000 0.205 47 D C 1.941 178.181 176.300 -0.101 0.000 0.970 47 D CA 1.558 55.464 54.000 -0.156 0.000 0.851 47 D CB 0.049 40.728 40.800 -0.202 0.000 0.943 47 D HN 0.702 nan 8.370 nan 0.000 0.488 48 S N -1.258 114.389 115.700 -0.089 0.000 2.539 48 S HA 0.410 4.887 4.470 0.011 0.000 0.221 48 S C 0.867 175.439 174.600 -0.047 0.000 0.987 48 S CA -0.154 58.008 58.200 -0.063 0.000 0.929 48 S CB 1.247 64.409 63.200 -0.063 0.000 0.832 48 S HN 0.155 nan 8.310 nan 0.000 0.492 49 G N 0.565 109.334 108.800 -0.051 0.000 3.135 49 G HA2 0.521 4.488 3.960 0.011 0.000 0.278 49 G HA3 0.521 4.488 3.960 0.011 0.000 0.278 49 G C -1.421 173.458 174.900 -0.034 0.000 1.302 49 G CA -0.834 44.242 45.100 -0.042 0.000 0.880 49 G HN 0.278 nan 8.290 nan 0.000 0.574 50 E N 0.297 120.478 120.200 -0.033 0.000 2.465 50 E HA 0.233 4.590 4.350 0.011 0.000 0.260 50 E C -0.098 176.486 176.600 -0.027 0.000 0.980 50 E CA 0.247 56.635 56.400 -0.021 0.000 0.927 50 E CB 0.282 29.965 29.700 -0.027 0.000 0.934 50 E HN 0.470 nan 8.360 nan 0.000 0.459 51 R N 2.359 122.858 120.500 -0.002 0.000 2.522 51 R HA 0.359 4.705 4.340 0.011 0.000 0.283 51 R C -0.622 175.696 176.300 0.030 0.000 1.074 51 R CA -0.815 55.284 56.100 -0.000 0.000 0.925 51 R CB 1.613 31.905 30.300 -0.014 0.000 1.205 51 R HN 0.398 nan 8.270 nan 0.000 0.436 52 T N 0.875 115.439 114.554 0.015 0.000 3.313 52 T HA 0.142 4.499 4.350 0.011 0.000 0.266 52 T C 1.422 175.959 174.700 -0.272 0.000 0.987 52 T CA 0.713 62.808 62.100 -0.009 0.000 1.086 52 T CB 0.339 69.270 68.868 0.106 0.000 1.159 52 T HN 0.716 nan 8.240 nan 0.000 0.450 53 G N 0.469 108.890 108.800 -0.632 0.000 2.551 53 G HA2 0.184 4.151 3.960 0.011 0.000 0.216 53 G HA3 0.184 4.151 3.960 0.011 0.000 0.216 53 G C 0.213 174.653 174.900 -0.767 0.000 1.137 53 G CA 0.322 44.549 45.100 -1.456 0.000 0.798 53 G HN 0.485 nan 8.290 nan 0.000 0.536 54 H N -2.574 116.490 119.070 -0.010 0.000 2.977 54 H HA 0.467 5.031 4.556 0.012 0.000 0.350 54 H C 0.174 175.522 175.328 0.033 0.000 1.238 54 H CA -0.681 55.460 56.048 0.154 0.000 1.124 54 H CB 0.816 30.655 29.762 0.127 0.000 1.866 54 H HN 0.161 nan 8.280 nan 0.000 0.550 55 R N 0.020 120.594 120.500 0.122 0.000 3.405 55 R HA -0.175 4.172 4.340 0.011 0.000 0.258 55 R C -1.151 175.126 176.300 -0.038 0.000 1.030 55 R CA 0.885 56.959 56.100 -0.043 0.000 0.691 55 R CB -2.766 27.376 30.300 -0.263 0.000 1.093 55 R HN 0.774 nan 8.270 nan 0.000 0.448 56 S N -3.224 112.491 115.700 0.025 0.000 2.595 56 S HA 0.495 4.972 4.470 0.011 0.000 0.270 56 S C -2.493 172.163 174.600 0.095 0.000 1.145 56 S CA -1.014 57.222 58.200 0.060 0.000 0.825 56 S CB 2.317 65.556 63.200 0.065 0.000 1.107 56 S HN -0.102 nan 8.310 nan 0.000 0.461 57 P HA -0.079 nan 4.420 nan 0.000 0.219 57 P C 1.297 178.779 177.300 0.305 0.000 1.146 57 P CA 1.750 64.901 63.100 0.086 0.000 0.808 57 P CB -0.403 31.219 31.700 -0.130 0.000 0.779 58 S N -1.787 114.107 115.700 0.324 0.000 2.607 58 S HA -0.054 4.423 4.470 0.011 0.000 0.224 58 S C 1.595 176.383 174.600 0.314 0.000 0.969 58 S CA -0.300 58.131 58.200 0.384 0.000 0.927 58 S CB -1.557 61.841 63.200 0.330 0.000 0.772 58 S HN -0.021 nan 8.310 nan 0.000 0.533 59 F N 2.684 122.688 119.950 0.089 0.000 2.115 59 F HA -0.162 4.374 4.527 0.016 0.000 0.300 59 F C 1.581 177.477 175.800 0.161 0.000 1.092 59 F CA 1.380 59.428 58.000 0.080 0.000 1.245 59 F CB -0.446 38.523 39.000 -0.052 0.000 0.995 59 F HN 0.206 nan 8.300 nan 0.000 0.481 60 L N 0.466 121.576 121.223 -0.188 0.000 2.049 60 L HA -0.059 4.288 4.340 0.011 0.000 0.203 60 L C -0.295 176.438 176.870 -0.228 0.000 1.074 60 L CA 1.089 55.605 54.840 -0.539 0.000 0.749 60 L CB -2.036 39.342 42.059 -1.135 0.000 0.907 60 L HN 0.076 nan 8.230 nan 0.000 0.439 61 P HA -0.218 nan 4.420 nan 0.000 0.219 61 P C 1.319 178.747 177.300 0.213 0.000 1.150 61 P CA 1.299 64.559 63.100 0.266 0.000 0.814 61 P CB -0.095 31.748 31.700 0.239 0.000 0.787 62 W N 0.933 122.274 121.300 0.067 0.000 2.355 62 W HA -0.186 4.488 4.660 0.023 0.000 0.309 62 W C 2.319 178.869 176.519 0.052 0.000 1.206 62 W CA 1.746 59.145 57.345 0.091 0.000 1.284 62 W CB -0.869 28.575 29.460 -0.026 0.000 1.145 62 W HN 0.038 nan 8.180 nan 0.000 0.502 63 H N -0.960 118.290 119.070 0.301 0.000 2.462 63 H HA -0.041 4.521 4.556 0.011 0.000 0.292 63 H C 2.174 177.616 175.328 0.190 0.000 1.049 63 H CA 1.925 58.113 56.048 0.233 0.000 1.334 63 H CB -0.236 29.504 29.762 -0.037 0.000 1.404 63 H HN 0.099 nan 8.280 nan 0.000 0.544 64 R N 0.576 121.236 120.500 0.266 0.000 2.081 64 R HA -0.151 4.195 4.340 0.011 0.000 0.235 64 R C 2.192 178.506 176.300 0.022 0.000 1.131 64 R CA 1.428 57.671 56.100 0.237 0.000 0.960 64 R CB 0.077 30.593 30.300 0.360 0.000 0.856 64 R HN 0.076 nan 8.270 nan 0.000 0.436 65 R N -0.159 120.236 120.500 -0.175 0.000 2.090 65 R HA -0.096 4.250 4.340 0.011 0.000 0.228 65 R C 1.911 178.047 176.300 -0.273 0.000 1.110 65 R CA 1.449 57.246 56.100 -0.505 0.000 0.973 65 R CB -0.931 28.662 30.300 -1.179 0.000 0.869 65 R HN 0.283 nan 8.270 nan 0.000 0.440 66 F N 0.177 119.968 119.950 -0.265 0.000 2.126 66 F HA -0.136 4.400 4.527 0.016 0.000 0.299 66 F C 1.549 177.508 175.800 0.265 0.000 1.096 66 F CA 1.351 59.367 58.000 0.025 0.000 1.255 66 F CB -0.408 38.435 39.000 -0.263 0.000 0.997 66 F HN 0.056 nan 8.300 nan 0.000 0.479 67 L N -0.248 121.138 121.223 0.273 0.000 2.093 67 L HA -0.168 4.179 4.340 0.011 0.000 0.208 67 L C 2.386 179.301 176.870 0.074 0.000 1.085 67 L CA 1.360 56.358 54.840 0.263 0.000 0.755 67 L CB -0.954 41.304 42.059 0.331 0.000 0.904 67 L HN 0.160 nan 8.230 nan 0.000 0.435 68 L N -0.861 120.364 121.223 0.003 0.000 2.046 68 L HA -0.250 4.097 4.340 0.011 0.000 0.208 68 L C 2.194 179.034 176.870 -0.050 0.000 1.077 68 L CA 1.150 55.951 54.840 -0.065 0.000 0.747 68 L CB -0.624 41.321 42.059 -0.190 0.000 0.896 68 L HN 0.293 nan 8.230 nan 0.000 0.432 69 D N -0.400 120.003 120.400 0.005 0.000 2.104 69 D HA -0.249 4.398 4.640 0.011 0.000 0.194 69 D C 1.894 178.248 176.300 0.090 0.000 0.994 69 D CA 1.365 55.446 54.000 0.136 0.000 0.830 69 D CB -0.302 40.722 40.800 0.373 0.000 0.959 69 D HN 0.213 nan 8.370 nan 0.000 0.452 70 F N 1.571 121.329 119.950 -0.321 0.000 2.146 70 F HA -0.109 4.429 4.527 0.019 0.000 0.298 70 F C 2.339 177.809 175.800 -0.550 0.000 1.096 70 F CA 1.439 58.892 58.000 -0.912 0.000 1.275 70 F CB -0.115 37.874 39.000 -1.686 0.000 1.008 70 F HN -0.103 nan 8.300 nan 0.000 0.480 71 E N -0.250 119.723 120.200 -0.379 0.000 2.077 71 E HA -0.280 4.077 4.350 0.011 0.000 0.193 71 E C 2.148 178.593 176.600 -0.259 0.000 0.989 71 E CA 1.582 57.797 56.400 -0.307 0.000 0.800 71 E CB -0.154 29.466 29.700 -0.133 0.000 0.746 71 E HN 0.594 nan 8.360 nan 0.000 0.452 72 Q N -0.171 119.527 119.800 -0.169 0.000 2.124 72 Q HA -0.157 4.189 4.340 0.011 0.000 0.202 72 Q C 2.179 178.096 176.000 -0.139 0.000 0.977 72 Q CA 1.385 57.126 55.803 -0.104 0.000 0.850 72 Q CB -0.148 28.569 28.738 -0.035 0.000 0.901 72 Q HN 0.325 nan 8.270 nan 0.000 0.429 73 A N 0.926 123.627 122.820 -0.199 0.000 1.902 73 A HA -0.157 4.170 4.320 0.011 0.000 0.217 73 A C 2.083 179.485 177.584 -0.303 0.000 1.181 73 A CA 1.061 52.982 52.037 -0.195 0.000 0.623 73 A CB -0.707 18.212 19.000 -0.135 0.000 0.818 73 A HN 0.287 nan 8.150 nan 0.000 0.443 74 L N -0.890 120.024 121.223 -0.515 0.000 2.042 74 L HA -0.287 4.060 4.340 0.011 0.000 0.210 74 L C 2.838 179.580 176.870 -0.213 0.000 1.076 74 L CA 1.791 56.386 54.840 -0.409 0.000 0.749 74 L CB -0.591 41.186 42.059 -0.471 0.000 0.893 74 L HN 0.488 nan 8.230 nan 0.000 0.432 75 Q N -0.658 119.039 119.800 -0.172 0.000 2.291 75 Q HA -0.147 4.200 4.340 0.011 0.000 0.205 75 Q C 2.385 178.342 176.000 -0.072 0.000 0.970 75 Q CA 1.467 57.213 55.803 -0.095 0.000 0.876 75 Q CB -0.019 28.677 28.738 -0.070 0.000 0.935 75 Q HN 0.607 nan 8.270 nan 0.000 0.455 76 S N -0.801 114.852 115.700 -0.080 0.000 2.453 76 S HA -0.064 4.413 4.470 0.011 0.000 0.231 76 S C 1.874 176.447 174.600 -0.045 0.000 1.005 76 S CA 0.821 58.992 58.200 -0.049 0.000 0.949 76 S CB -0.103 63.074 63.200 -0.038 0.000 0.774 76 S HN 0.133 nan 8.310 nan 0.000 0.510 77 V N 1.191 121.067 119.914 -0.063 0.000 2.426 77 V HA 0.174 4.301 4.120 0.011 0.000 0.242 77 V C 0.601 176.668 176.094 -0.044 0.000 1.036 77 V CA 1.362 63.632 62.300 -0.051 0.000 1.044 77 V CB -0.459 31.326 31.823 -0.065 0.000 0.688 77 V HN 0.562 nan 8.190 nan 0.000 0.462 78 D N -0.773 119.594 120.400 -0.054 0.000 2.479 78 D HA 0.163 4.810 4.640 0.011 0.000 0.246 78 D C 0.860 177.139 176.300 -0.036 0.000 1.336 78 D CA 0.404 54.381 54.000 -0.038 0.000 0.967 78 D CB 1.708 42.488 40.800 -0.034 0.000 1.275 78 D HN 0.162 nan 8.370 nan 0.000 0.577 79 S N 1.440 117.124 115.700 -0.028 0.000 2.547 79 S HA -0.132 4.344 4.470 0.011 0.000 0.235 79 S C 1.591 176.182 174.600 -0.016 0.000 0.980 79 S CA 0.934 59.120 58.200 -0.024 0.000 0.941 79 S CB -0.260 62.930 63.200 -0.017 0.000 0.763 79 S HN 0.353 nan 8.310 nan 0.000 0.532 80 S N 0.270 115.962 115.700 -0.012 0.000 2.527 80 S HA 0.207 4.684 4.470 0.011 0.000 0.222 80 S C 0.496 175.098 174.600 0.004 0.000 0.985 80 S CA -0.316 57.881 58.200 -0.005 0.000 0.921 80 S CB -0.424 62.772 63.200 -0.006 0.000 0.772 80 S HN 0.291 nan 8.310 nan 0.000 0.529 81 V N 3.296 123.214 119.914 0.005 0.000 2.583 81 V HA 0.517 4.644 4.120 0.011 0.000 0.287 81 V C 0.620 176.733 176.094 0.032 0.000 1.051 81 V CA 0.090 62.414 62.300 0.039 0.000 1.010 81 V CB 1.034 32.882 31.823 0.041 0.000 0.988 81 V HN 0.698 nan 8.190 nan 0.000 0.478 82 T N 2.460 117.049 114.554 0.059 0.000 2.901 82 T HA 0.666 5.022 4.350 0.011 0.000 0.293 82 T C -0.614 174.137 174.700 0.085 0.000 1.084 82 T CA -0.914 61.206 62.100 0.035 0.000 1.008 82 T CB 1.261 70.132 68.868 0.004 0.000 1.170 82 T HN 0.298 nan 8.240 nan 0.000 0.509 83 L N 2.816 124.079 121.223 0.067 0.000 2.418 83 L HA 0.338 4.685 4.340 0.011 0.000 0.274 83 L C -1.937 174.971 176.870 0.064 0.000 1.135 83 L CA -1.792 53.128 54.840 0.134 0.000 0.870 83 L CB 0.321 42.484 42.059 0.173 0.000 1.154 83 L HN 0.512 nan 8.230 nan 0.000 0.462 84 P HA 0.195 nan 4.420 nan 0.000 0.276 84 P C -1.445 175.923 177.300 0.113 0.000 1.252 84 P CA -0.271 62.800 63.100 -0.049 0.000 0.802 84 P CB 0.631 32.223 31.700 -0.181 0.000 1.035 85 Y N -2.055 118.310 120.300 0.108 0.000 2.509 85 Y HA 0.696 5.251 4.550 0.007 0.000 0.341 85 Y C -1.185 174.782 175.900 0.112 0.000 1.038 85 Y CA -1.540 56.654 58.100 0.157 0.000 1.089 85 Y CB 0.998 39.589 38.460 0.219 0.000 1.241 85 Y HN 0.377 nan 8.280 nan 0.000 0.468 86 W N 5.020 126.370 121.300 0.083 0.000 2.278 86 W HA 0.363 5.029 4.660 0.009 0.000 0.317 86 W C -1.046 175.149 176.519 -0.540 0.000 1.030 86 W CA -1.666 55.580 57.345 -0.166 0.000 1.334 86 W CB 0.994 30.396 29.460 -0.098 0.000 1.215 86 W HN 0.691 nan 8.180 nan 0.000 0.405 87 D N 6.577 126.588 120.400 -0.649 0.000 2.435 87 D HA 0.001 4.648 4.640 0.011 0.000 0.230 87 D C 1.224 176.869 176.300 -1.091 0.000 1.215 87 D CA -0.379 52.705 54.000 -1.526 0.000 0.947 87 D CB 0.083 40.347 40.800 -0.893 0.000 1.048 87 D HN 0.657 nan 8.370 nan 0.000 0.512 88 W N 2.781 123.357 121.300 -1.206 0.000 2.937 88 W HA -0.037 4.630 4.660 0.012 0.000 0.245 88 W C 1.175 177.363 176.519 -0.553 0.000 1.306 88 W CA 0.216 56.883 57.345 -1.130 0.000 1.470 88 W CB -1.077 27.385 29.460 -1.663 0.000 1.132 88 W HN 0.369 nan 8.180 nan 0.000 0.675 89 S N 0.967 116.550 115.700 -0.195 0.000 2.436 89 S HA 0.143 4.620 4.470 0.011 0.000 0.228 89 S C 2.005 176.569 174.600 -0.060 0.000 1.014 89 S CA 0.870 59.064 58.200 -0.010 0.000 0.950 89 S CB -0.372 62.844 63.200 0.027 0.000 0.784 89 S HN 0.178 nan 8.310 nan 0.000 0.504 90 A N 1.802 124.550 122.820 -0.121 0.000 1.887 90 A HA 0.217 4.544 4.320 0.011 0.000 0.210 90 A C 0.858 178.448 177.584 0.010 0.000 1.221 90 A CA 0.494 52.498 52.037 -0.054 0.000 0.635 90 A CB -0.159 18.796 19.000 -0.076 0.000 0.881 90 A HN 0.442 nan 8.150 nan 0.000 0.456 91 D N 0.790 121.217 120.400 0.044 0.000 2.522 91 D HA 0.206 4.853 4.640 0.011 0.000 0.218 91 D C 0.543 177.031 176.300 0.314 0.000 1.149 91 D CA -0.034 54.084 54.000 0.196 0.000 0.981 91 D CB 0.302 41.256 40.800 0.257 0.000 1.041 91 D HN 0.602 nan 8.370 nan 0.000 0.518 92 R N -0.550 120.059 120.500 0.183 0.000 2.508 92 R HA 0.096 4.443 4.340 0.011 0.000 0.300 92 R C 0.436 176.841 176.300 0.175 0.000 0.970 92 R CA -0.293 55.854 56.100 0.079 0.000 1.102 92 R CB 0.215 30.506 30.300 -0.015 0.000 1.246 92 R HN 0.151 nan 8.270 nan 0.000 0.539 93 T N -2.808 111.924 114.554 0.297 0.000 2.930 93 T HA 0.251 4.607 4.350 0.011 0.000 0.290 93 T C 1.225 176.174 174.700 0.415 0.000 1.052 93 T CA -0.358 61.950 62.100 0.347 0.000 1.017 93 T CB 1.901 70.899 68.868 0.216 0.000 1.137 93 T HN 0.006 nan 8.240 nan 0.000 0.511 94 V N -0.144 119.934 119.914 0.274 0.000 3.026 94 V HA -0.031 4.096 4.120 0.011 0.000 0.265 94 V C 2.097 178.304 176.094 0.188 0.000 1.121 94 V CA 1.519 63.873 62.300 0.090 0.000 1.142 94 V CB -1.375 30.398 31.823 -0.084 0.000 0.730 94 V HN 0.933 nan 8.190 nan 0.000 0.503 95 R N 1.136 121.755 120.500 0.198 0.000 2.310 95 R HA 0.461 4.808 4.340 0.011 0.000 0.202 95 R C 0.836 177.252 176.300 0.193 0.000 0.933 95 R CA 0.532 56.732 56.100 0.167 0.000 1.054 95 R CB -0.460 29.909 30.300 0.114 0.000 0.985 95 R HN 0.522 nan 8.270 nan 0.000 0.489 96 A N 1.701 124.688 122.820 0.280 0.000 2.498 96 A HA 0.109 4.435 4.320 0.011 0.000 0.239 96 A C 1.296 178.937 177.584 0.095 0.000 1.068 96 A CA 0.227 52.375 52.037 0.185 0.000 0.766 96 A CB 0.538 19.652 19.000 0.189 0.000 1.003 96 A HN 0.530 nan 8.150 nan 0.000 0.497 97 S N 2.068 117.787 115.700 0.032 0.000 2.469 97 S HA -0.156 4.321 4.470 0.011 0.000 0.238 97 S C 1.604 176.180 174.600 -0.039 0.000 0.998 97 S CA 1.093 59.317 58.200 0.039 0.000 0.957 97 S CB -0.532 62.705 63.200 0.061 0.000 0.764 97 S HN 0.843 nan 8.310 nan 0.000 0.514 98 L N 0.663 121.681 121.223 -0.340 0.000 2.051 98 L HA 0.011 4.358 4.340 0.011 0.000 0.214 98 L C 1.581 177.980 176.870 -0.785 0.000 1.076 98 L CA 1.465 55.748 54.840 -0.928 0.000 0.758 98 L CB -1.036 40.094 42.059 -1.549 0.000 0.890 98 L HN 0.568 nan 8.230 nan 0.000 0.433 99 W N -0.774 120.406 121.300 -0.200 0.000 3.239 99 W HA 0.537 5.206 4.660 0.014 0.000 0.368 99 W C 0.996 177.499 176.519 -0.026 0.000 1.154 99 W CA -0.295 56.978 57.345 -0.120 0.000 1.860 99 W CB -0.354 29.050 29.460 -0.094 0.000 1.094 99 W HN 0.106 nan 8.180 nan 0.000 0.643 100 A N 1.395 124.312 122.820 0.161 0.000 2.332 100 A HA 0.238 4.565 4.320 0.011 0.000 0.258 100 A C -1.303 176.367 177.584 0.144 0.000 1.087 100 A CA -0.945 51.179 52.037 0.145 0.000 0.802 100 A CB 0.149 19.222 19.000 0.122 0.000 1.042 100 A HN -0.055 nan 8.150 nan 0.000 0.489 101 P HA -0.101 nan 4.420 nan 0.000 0.225 101 P C 0.345 177.685 177.300 0.066 0.000 1.148 101 P CA 1.411 64.556 63.100 0.076 0.000 0.779 101 P CB 0.031 31.758 31.700 0.045 0.000 0.780 102 D N -2.840 117.611 120.400 0.085 0.000 2.328 102 D HA -0.013 4.634 4.640 0.011 0.000 0.221 102 D C 0.865 177.239 176.300 0.123 0.000 1.072 102 D CA 0.048 54.082 54.000 0.057 0.000 0.850 102 D CB -0.306 40.506 40.800 0.021 0.000 0.922 102 D HN 0.080 nan 8.370 nan 0.000 0.516 103 F N 0.156 120.115 119.950 0.014 0.000 1.964 103 F HA 0.368 4.901 4.527 0.010 0.000 0.217 103 F C 0.944 176.832 175.800 0.146 0.000 1.267 103 F CA -0.349 57.680 58.000 0.049 0.000 1.271 103 F CB -0.246 38.734 39.000 -0.035 0.000 1.937 103 F HN -0.223 nan 8.300 nan 0.000 0.147 104 L N 0.430 121.802 121.223 0.247 0.000 2.616 104 L HA 0.425 4.771 4.340 0.011 0.000 0.229 104 L C 0.643 177.698 176.870 0.308 0.000 1.110 104 L CA 0.447 55.438 54.840 0.252 0.000 0.884 104 L CB -0.391 41.565 42.059 -0.172 0.000 1.115 104 L HN 0.573 nan 8.230 nan 0.000 0.481 105 G N -0.022 108.922 108.800 0.240 0.000 2.829 105 G HA2 -0.093 3.874 3.960 0.011 0.000 0.628 105 G HA3 -0.093 3.874 3.960 0.011 0.000 0.628 105 G C 0.053 175.120 174.900 0.280 0.000 1.412 105 G CA -0.549 44.680 45.100 0.215 0.000 0.864 105 G HN 0.346 nan 8.290 nan 0.000 0.544 106 G N -1.411 107.489 108.800 0.167 0.000 2.695 106 G HA2 0.745 4.711 3.960 0.011 0.000 0.213 106 G HA3 0.745 4.711 3.960 0.011 0.000 0.213 106 G C 0.642 175.503 174.900 -0.064 0.000 1.406 106 G CA 0.919 46.072 45.100 0.089 0.000 1.049 106 G HN 1.454 nan 8.290 nan 0.000 0.573 107 T N -1.216 113.223 114.554 -0.193 0.000 2.788 107 T HA 0.497 4.854 4.350 0.011 0.000 0.287 107 T C 0.874 175.501 174.700 -0.121 0.000 1.007 107 T CA 0.350 62.300 62.100 -0.251 0.000 1.005 107 T CB 0.325 69.002 68.868 -0.319 0.000 1.012 107 T HN 0.686 nan 8.240 nan 0.000 0.530 108 G N 1.385 110.120 108.800 -0.107 0.000 2.476 108 G HA2 0.497 4.464 3.960 0.011 0.000 0.286 108 G HA3 0.497 4.464 3.960 0.011 0.000 0.286 108 G C -0.170 174.701 174.900 -0.048 0.000 1.177 108 G CA -0.881 44.196 45.100 -0.037 0.000 0.870 108 G HN 0.992 nan 8.290 nan 0.000 0.528 109 R N -0.612 119.872 120.500 -0.025 0.000 2.679 109 R HA 0.236 4.583 4.340 0.011 0.000 0.269 109 R C 1.393 177.675 176.300 -0.031 0.000 1.076 109 R CA 0.292 56.372 56.100 -0.033 0.000 1.160 109 R CB 0.520 30.802 30.300 -0.030 0.000 1.054 109 R HN 0.469 nan 8.270 nan 0.000 0.507 110 S N 0.088 115.767 115.700 -0.035 0.000 2.423 110 S HA -0.202 4.275 4.470 0.011 0.000 0.231 110 S C 1.884 176.473 174.600 -0.018 0.000 1.014 110 S CA 1.159 59.339 58.200 -0.034 0.000 0.965 110 S CB -0.721 62.458 63.200 -0.036 0.000 0.785 110 S HN 0.866 nan 8.310 nan 0.000 0.495 111 T N 1.078 115.623 114.554 -0.015 0.000 2.701 111 T HA -0.119 4.238 4.350 0.011 0.000 0.263 111 T C 1.176 175.884 174.700 0.014 0.000 1.040 111 T CA 1.491 63.587 62.100 -0.006 0.000 1.147 111 T CB -0.571 68.289 68.868 -0.013 0.000 0.865 111 T HN 0.648 nan 8.240 nan 0.000 0.426 112 D N -0.744 119.675 120.400 0.031 0.000 2.562 112 D HA 0.287 4.934 4.640 0.011 0.000 0.246 112 D C 1.385 177.782 176.300 0.161 0.000 1.347 112 D CA 0.233 54.292 54.000 0.099 0.000 0.800 112 D CB -0.420 40.447 40.800 0.110 0.000 1.111 112 D HN 0.649 nan 8.370 nan 0.000 0.508 113 G N 1.360 110.210 108.800 0.084 0.000 2.168 113 G HA2 -0.385 3.581 3.960 0.011 0.000 0.263 113 G HA3 -0.385 3.581 3.960 0.011 0.000 0.263 113 G C 0.307 175.289 174.900 0.137 0.000 0.977 113 G CA 0.191 45.337 45.100 0.078 0.000 0.659 113 G HN 0.595 nan 8.290 nan 0.000 0.533 114 R N 0.428 121.023 120.500 0.158 0.000 2.449 114 R HA 0.395 4.742 4.340 0.011 0.000 0.296 114 R C 0.592 176.946 176.300 0.090 0.000 1.047 114 R CA -0.356 55.846 56.100 0.170 0.000 1.018 114 R CB 0.418 30.646 30.300 -0.121 0.000 0.962 114 R HN 0.066 nan 8.270 nan 0.000 0.428 115 V N 7.040 127.036 119.914 0.136 0.000 2.529 115 V HA -0.046 4.081 4.120 0.011 0.000 0.292 115 V C 1.097 177.236 176.094 0.075 0.000 1.028 115 V CA 0.441 62.798 62.300 0.096 0.000 1.074 115 V CB 1.313 33.217 31.823 0.135 0.000 0.958 115 V HN 0.871 nan 8.190 nan 0.000 0.481 116 M N 3.097 122.723 119.600 0.042 0.000 2.308 116 M HA 0.262 4.748 4.480 0.011 0.000 0.269 116 M C 0.157 176.474 176.300 0.028 0.000 1.040 116 M CA 0.058 55.372 55.300 0.024 0.000 1.024 116 M CB -0.289 32.312 32.600 0.002 0.000 1.465 116 M HN 0.887 nan 8.290 nan 0.000 0.517 117 D N -0.942 119.483 120.400 0.042 0.000 2.610 117 D HA 0.626 5.273 4.640 0.011 0.000 0.271 117 D C 0.287 176.616 176.300 0.047 0.000 1.174 117 D CA -0.063 53.958 54.000 0.036 0.000 0.949 117 D CB 1.100 41.921 40.800 0.035 0.000 1.430 117 D HN 0.155 nan 8.370 nan 0.000 0.467 118 G N -0.346 108.467 108.800 0.022 0.000 2.829 118 G HA2 -0.114 3.853 3.960 0.011 0.000 0.628 118 G HA3 -0.114 3.853 3.960 0.011 0.000 0.628 118 G C -2.140 172.681 174.900 -0.132 0.000 1.412 118 G CA -0.254 44.842 45.100 -0.008 0.000 0.864 118 G HN 0.561 nan 8.290 nan 0.000 0.544 119 P HA 0.139 nan 4.420 nan 0.000 0.229 119 P C 1.149 177.992 177.300 -0.763 0.000 1.160 119 P CA 1.126 63.861 63.100 -0.608 0.000 0.777 119 P CB -0.047 31.099 31.700 -0.924 0.000 0.814 120 F N -0.807 119.048 119.950 -0.157 0.000 2.695 120 F HA 0.384 4.917 4.527 0.010 0.000 0.303 120 F C 1.386 177.172 175.800 -0.023 0.000 1.091 120 F CA -0.727 57.096 58.000 -0.295 0.000 1.300 120 F CB -0.366 38.195 39.000 -0.732 0.000 1.071 120 F HN -0.204 nan 8.300 nan 0.000 0.578 121 A N 0.745 123.634 122.820 0.116 0.000 2.498 121 A HA 0.456 4.783 4.320 0.011 0.000 0.239 121 A C 1.616 179.309 177.584 0.183 0.000 1.068 121 A CA 0.449 52.573 52.037 0.146 0.000 0.766 121 A CB 0.276 19.323 19.000 0.079 0.000 1.003 121 A HN 0.402 nan 8.150 nan 0.000 0.497 122 A N 1.845 124.789 122.820 0.206 0.000 1.972 122 A HA -0.084 4.243 4.320 0.011 0.000 0.219 122 A C 2.377 180.037 177.584 0.128 0.000 1.169 122 A CA 2.253 54.415 52.037 0.209 0.000 0.635 122 A CB -1.074 18.062 19.000 0.227 0.000 0.810 122 A HN 1.765 nan 8.150 nan 0.000 0.446 123 S N 0.139 115.887 115.700 0.079 0.000 2.440 123 S HA -0.188 4.289 4.470 0.011 0.000 0.238 123 S C 1.846 176.475 174.600 0.049 0.000 1.010 123 S CA 1.922 60.150 58.200 0.047 0.000 0.972 123 S CB -1.469 61.745 63.200 0.022 0.000 0.774 123 S HN 0.845 nan 8.310 nan 0.000 0.501 124 T N -1.977 112.612 114.554 0.059 0.000 2.962 124 T HA 0.253 4.610 4.350 0.011 0.000 0.270 124 T C 1.870 176.605 174.700 0.059 0.000 1.088 124 T CA 1.205 63.331 62.100 0.044 0.000 1.127 124 T CB -1.141 67.743 68.868 0.027 0.000 0.883 124 T HN 1.326 nan 8.240 nan 0.000 0.493 125 G N 1.464 110.316 108.800 0.086 0.000 2.184 125 G HA2 -0.276 3.691 3.960 0.011 0.000 0.264 125 G HA3 -0.276 3.691 3.960 0.011 0.000 0.264 125 G C 0.722 175.687 174.900 0.109 0.000 0.975 125 G CA 0.317 45.468 45.100 0.086 0.000 0.642 125 G HN 0.561 nan 8.290 nan 0.000 0.536 126 N N -0.957 117.835 118.700 0.154 0.000 2.184 126 N HA 0.164 4.911 4.740 0.011 0.000 0.206 126 N C 0.001 175.733 175.510 0.370 0.000 1.151 126 N CA 0.065 53.231 53.050 0.194 0.000 0.878 126 N CB 0.212 38.783 38.487 0.140 0.000 1.014 126 N HN 0.636 nan 8.380 nan 0.000 0.512 127 W N 3.627 124.977 121.300 0.084 0.000 1.590 127 W HA 0.277 4.942 4.660 0.008 0.000 0.299 127 W C -2.883 173.701 176.519 0.109 0.000 0.872 127 W CA -1.191 56.224 57.345 0.117 0.000 1.961 127 W CB 1.291 30.876 29.460 0.208 0.000 2.140 127 W HN -0.153 nan 8.180 nan 0.000 0.433 128 P HA 0.109 nan 4.420 nan 0.000 0.271 128 P C -0.164 177.040 177.300 -0.160 0.000 1.216 128 P CA 0.210 63.288 63.100 -0.035 0.000 0.771 128 P CB 1.626 33.310 31.700 -0.028 0.000 0.864 129 I N 4.028 124.564 120.570 -0.056 0.000 2.291 129 I HA 0.124 4.301 4.170 0.011 0.000 0.292 129 I C 1.264 177.355 176.117 -0.044 0.000 1.064 129 I CA -0.066 61.190 61.300 -0.073 0.000 1.269 129 I CB 0.042 38.032 38.000 -0.017 0.000 1.418 129 I HN 0.330 nan 8.210 nan 0.000 0.485 130 N N 4.273 122.943 118.700 -0.050 0.000 2.508 130 N HA 0.036 4.783 4.740 0.011 0.000 0.186 130 N C 0.449 175.960 175.510 0.002 0.000 1.034 130 N CA 0.617 53.656 53.050 -0.018 0.000 0.885 130 N CB 0.518 38.995 38.487 -0.017 0.000 1.135 130 N HN 0.287 nan 8.380 nan 0.000 0.435 131 V N 4.441 124.364 119.914 0.016 0.000 2.356 131 V HA 0.253 4.380 4.120 0.011 0.000 0.258 131 V C 0.377 176.488 176.094 0.028 0.000 1.065 131 V CA -0.180 62.140 62.300 0.033 0.000 0.935 131 V CB -0.360 31.501 31.823 0.063 0.000 1.061 131 V HN 0.316 nan 8.190 nan 0.000 0.484 132 R N 2.921 123.430 120.500 0.016 0.000 2.734 132 R HA 0.650 4.997 4.340 0.011 0.000 0.271 132 R C -1.188 175.113 176.300 0.002 0.000 1.021 132 R CA -0.888 55.215 56.100 0.006 0.000 0.893 132 R CB 1.901 32.193 30.300 -0.012 0.000 1.244 132 R HN 0.060 nan 8.270 nan 0.000 0.464 133 V N 0.237 120.148 119.914 -0.004 0.000 3.483 133 V HA 0.127 4.254 4.120 0.011 0.000 0.301 133 V C -0.562 175.524 176.094 -0.013 0.000 1.389 133 V CA 0.807 63.103 62.300 -0.006 0.000 1.101 133 V CB -1.032 30.789 31.823 -0.003 0.000 0.971 133 V HN 0.892 nan 8.190 nan 0.000 0.434 134 D N -2.474 117.914 120.400 -0.021 0.000 2.759 134 D HA 0.186 4.833 4.640 0.011 0.000 0.321 134 D C 1.027 177.310 176.300 -0.028 0.000 1.267 134 D CA 0.229 54.215 54.000 -0.023 0.000 0.933 134 D CB 0.778 41.561 40.800 -0.028 0.000 1.431 134 D HN -0.131 nan 8.370 nan 0.000 0.504 135 S N -1.301 114.387 115.700 -0.020 0.000 2.481 135 S HA -0.008 4.468 4.470 0.011 0.000 0.231 135 S C 0.588 175.176 174.600 -0.021 0.000 0.996 135 S CA -0.127 58.069 58.200 -0.007 0.000 0.942 135 S CB -0.480 62.727 63.200 0.012 0.000 0.768 135 S HN 0.415 nan 8.310 nan 0.000 0.520 136 R N 2.056 122.507 120.500 -0.083 0.000 2.401 136 R HA 0.210 4.557 4.340 0.011 0.000 0.299 136 R C 0.667 176.827 176.300 -0.234 0.000 1.064 136 R CA 0.718 56.690 56.100 -0.214 0.000 1.000 136 R CB 0.344 30.352 30.300 -0.487 0.000 0.973 136 R HN 0.510 nan 8.270 nan 0.000 0.438 137 T N -0.783 113.705 114.554 -0.110 0.000 3.174 137 T HA 0.141 4.497 4.350 0.011 0.000 0.269 137 T C -0.252 174.505 174.700 0.095 0.000 1.017 137 T CA -0.535 61.565 62.100 0.001 0.000 0.899 137 T CB -0.184 68.728 68.868 0.073 0.000 1.077 137 T HN 0.548 nan 8.240 nan 0.000 0.552 138 Y N -0.236 120.115 120.300 0.085 0.000 2.468 138 Y HA 0.787 5.344 4.550 0.011 0.000 0.342 138 Y C -0.307 175.685 175.900 0.153 0.000 1.021 138 Y CA -2.639 55.534 58.100 0.122 0.000 1.079 138 Y CB 0.686 39.204 38.460 0.097 0.000 1.226 138 Y HN -0.035 nan 8.280 nan 0.000 0.460 139 L N 4.166 125.614 121.223 0.376 0.000 2.499 139 L HA 0.340 4.687 4.340 0.011 0.000 0.273 139 L C -0.492 176.544 176.870 0.276 0.000 1.195 139 L CA 0.270 55.304 54.840 0.323 0.000 0.882 139 L CB 0.085 42.383 42.059 0.398 0.000 1.133 139 L HN 0.831 nan 8.230 nan 0.000 0.483 140 R N 5.036 125.638 120.500 0.170 0.000 2.750 140 R HA 0.762 5.109 4.340 0.011 0.000 0.281 140 R C -0.964 175.378 176.300 0.071 0.000 0.972 140 R CA -0.946 55.232 56.100 0.131 0.000 0.912 140 R CB 2.076 32.419 30.300 0.070 0.000 1.187 140 R HN 0.646 nan 8.270 nan 0.000 0.464 141 R N 0.149 120.658 120.500 0.015 0.000 2.680 141 R HA 0.396 4.743 4.340 0.011 0.000 0.269 141 R C -1.294 174.921 176.300 -0.142 0.000 1.026 141 R CA -0.796 55.259 56.100 -0.075 0.000 0.889 141 R CB 2.562 32.780 30.300 -0.136 0.000 1.241 141 R HN 0.542 nan 8.270 nan 0.000 0.463 142 S N 2.156 117.723 115.700 -0.223 0.000 2.293 142 S HA 0.255 4.732 4.470 0.011 0.000 0.154 142 S C -0.267 174.045 174.600 -0.481 0.000 1.602 142 S CA -0.718 57.314 58.200 -0.280 0.000 1.260 142 S CB 0.279 63.360 63.200 -0.197 0.000 1.270 142 S HN 0.344 nan 8.310 nan 0.000 0.416 143 L N 2.208 123.037 121.223 -0.657 0.000 2.584 143 L HA 0.212 4.558 4.340 0.011 0.000 0.272 143 L C 1.450 177.599 176.870 -1.202 0.000 1.195 143 L CA 0.641 54.772 54.840 -1.181 0.000 0.920 143 L CB -0.368 40.987 42.059 -1.173 0.000 1.173 143 L HN 0.919 nan 8.230 nan 0.000 0.489 144 G N 2.720 110.470 108.800 -1.749 0.000 2.168 144 G HA2 -0.280 3.686 3.960 0.011 0.000 0.263 144 G HA3 -0.280 3.686 3.960 0.011 0.000 0.263 144 G C 0.896 175.518 174.900 -0.463 0.000 0.977 144 G CA 0.357 44.838 45.100 -1.033 0.000 0.659 144 G HN 0.906 nan 8.290 nan 0.000 0.533 145 G N -0.419 108.129 108.800 -0.420 0.000 2.408 145 G HA2 0.198 4.165 3.960 0.011 0.000 0.215 145 G HA3 0.198 4.165 3.960 0.011 0.000 0.215 145 G C 1.668 176.476 174.900 -0.153 0.000 1.156 145 G CA 1.846 46.806 45.100 -0.234 0.000 0.793 145 G HN 0.721 nan 8.290 nan 0.000 0.535 146 S N -1.458 114.155 115.700 -0.146 0.000 2.502 146 S HA 0.381 4.858 4.470 0.011 0.000 0.215 146 S C -0.081 174.494 174.600 -0.042 0.000 1.009 146 S CA -0.115 58.038 58.200 -0.078 0.000 0.908 146 S CB 0.937 64.098 63.200 -0.065 0.000 0.801 146 S HN 0.148 nan 8.310 nan 0.000 0.505 147 V N 0.660 120.558 119.914 -0.026 0.000 2.808 147 V HA 0.707 4.834 4.120 0.011 0.000 0.308 147 V C 0.436 176.591 176.094 0.101 0.000 1.099 147 V CA -0.453 61.871 62.300 0.040 0.000 0.920 147 V CB 1.654 33.514 31.823 0.061 0.000 1.014 147 V HN 0.130 nan 8.190 nan 0.000 0.425 148 A N 4.987 127.860 122.820 0.089 0.000 1.898 148 A HA 0.133 4.460 4.320 0.011 0.000 0.216 148 A C 0.552 178.282 177.584 0.244 0.000 1.181 148 A CA 1.484 53.591 52.037 0.117 0.000 0.620 148 A CB -0.163 18.877 19.000 0.066 0.000 0.819 148 A HN 0.922 nan 8.150 nan 0.000 0.442 149 E N -1.449 118.869 120.200 0.196 0.000 2.293 149 E HA 0.644 5.000 4.350 0.011 0.000 0.270 149 E C -1.016 175.543 176.600 -0.069 0.000 0.879 149 E CA -0.638 55.831 56.400 0.115 0.000 0.756 149 E CB 1.452 31.175 29.700 0.040 0.000 1.208 149 E HN 0.242 nan 8.360 nan 0.000 0.428 150 L N 2.529 123.540 121.223 -0.352 0.000 2.476 150 L HA 0.303 4.650 4.340 0.011 0.000 0.264 150 L C -1.945 174.757 176.870 -0.279 0.000 1.224 150 L CA -1.699 52.812 54.840 -0.547 0.000 0.821 150 L CB 0.204 41.795 42.059 -0.779 0.000 1.101 150 L HN 0.326 nan 8.230 nan 0.000 0.488 151 P HA 0.027 nan 4.420 nan 0.000 0.267 151 P C -0.690 176.626 177.300 0.026 0.000 1.200 151 P CA -0.193 62.853 63.100 -0.090 0.000 0.772 151 P CB 0.484 32.149 31.700 -0.058 0.000 0.855 152 T N -0.773 113.807 114.554 0.043 0.000 2.881 152 T HA 0.296 4.653 4.350 0.011 0.000 0.278 152 T C 1.222 175.972 174.700 0.084 0.000 0.982 152 T CA -0.725 61.406 62.100 0.052 0.000 0.989 152 T CB 1.040 69.928 68.868 0.034 0.000 1.058 152 T HN 0.238 nan 8.240 nan 0.000 0.529 153 R N 0.238 120.775 120.500 0.061 0.000 2.096 153 R HA -0.097 4.250 4.340 0.011 0.000 0.235 153 R C 2.490 178.830 176.300 0.066 0.000 1.127 153 R CA 1.497 57.634 56.100 0.062 0.000 0.968 153 R CB -1.085 29.236 30.300 0.036 0.000 0.861 153 R HN 0.862 nan 8.270 nan 0.000 0.440 154 A N 1.014 123.866 122.820 0.054 0.000 1.940 154 A HA -0.208 4.119 4.320 0.011 0.000 0.219 154 A C 1.902 179.526 177.584 0.067 0.000 1.176 154 A CA 1.702 53.771 52.037 0.053 0.000 0.631 154 A CB -0.354 18.670 19.000 0.041 0.000 0.814 154 A HN 0.473 nan 8.150 nan 0.000 0.446 155 E N -0.627 119.617 120.200 0.074 0.000 2.072 155 E HA -0.077 4.280 4.350 0.011 0.000 0.190 155 E C 1.975 178.647 176.600 0.119 0.000 0.982 155 E CA 1.029 57.480 56.400 0.085 0.000 0.803 155 E CB -0.216 29.526 29.700 0.069 0.000 0.755 155 E HN 0.374 nan 8.360 nan 0.000 0.453 156 V N 1.743 121.744 119.914 0.145 0.000 2.287 156 V HA -0.245 3.882 4.120 0.011 0.000 0.248 156 V C 2.269 178.456 176.094 0.156 0.000 1.053 156 V CA 1.669 64.075 62.300 0.176 0.000 1.027 156 V CB -0.382 31.549 31.823 0.180 0.000 0.646 156 V HN 0.230 nan 8.190 nan 0.000 0.447 157 E N 0.467 120.737 120.200 0.117 0.000 2.118 157 E HA -0.197 4.159 4.350 0.011 0.000 0.195 157 E C 2.549 179.221 176.600 0.119 0.000 0.992 157 E CA 1.735 58.198 56.400 0.104 0.000 0.804 157 E CB -0.339 29.403 29.700 0.070 0.000 0.741 157 E HN 0.751 nan 8.360 nan 0.000 0.458 158 S N -0.020 115.747 115.700 0.110 0.000 2.383 158 S HA -0.093 4.384 4.470 0.011 0.000 0.227 158 S C 2.216 176.895 174.600 0.132 0.000 1.026 158 S CA 1.252 59.512 58.200 0.101 0.000 0.981 158 S CB -0.392 62.855 63.200 0.079 0.000 0.818 158 S HN 0.054 nan 8.310 nan 0.000 0.472 159 V N 1.969 121.988 119.914 0.175 0.000 2.453 159 V HA 0.006 4.132 4.120 0.011 0.000 0.247 159 V C 2.521 178.864 176.094 0.415 0.000 1.048 159 V CA 1.470 63.919 62.300 0.249 0.000 1.049 159 V CB -0.790 31.178 31.823 0.242 0.000 0.672 159 V HN 0.479 nan 8.190 nan 0.000 0.457 160 L N 0.270 121.721 121.223 0.380 0.000 2.265 160 L HA -0.127 4.219 4.340 0.011 0.000 0.215 160 L C 2.438 179.557 176.870 0.415 0.000 1.117 160 L CA 1.256 56.344 54.840 0.414 0.000 0.782 160 L CB -0.569 41.642 42.059 0.254 0.000 0.914 160 L HN 0.382 nan 8.230 nan 0.000 0.441 161 A N -0.313 122.687 122.820 0.300 0.000 2.208 161 A HA 0.129 4.455 4.320 0.011 0.000 0.209 161 A C 1.101 178.843 177.584 0.262 0.000 1.161 161 A CA -0.053 52.149 52.037 0.275 0.000 0.782 161 A CB -0.367 18.721 19.000 0.146 0.000 0.816 161 A HN 0.268 nan 8.150 nan 0.000 0.477 162 I N 0.777 121.489 120.570 0.238 0.000 2.517 162 I HA 0.022 4.199 4.170 0.011 0.000 0.285 162 I C 1.117 177.229 176.117 -0.007 0.000 1.106 162 I CA -0.244 61.130 61.300 0.124 0.000 1.402 162 I CB 1.279 39.353 38.000 0.122 0.000 1.399 162 I HN 0.080 nan 8.210 nan 0.000 0.535 163 S N 4.556 120.177 115.700 -0.130 0.000 2.425 163 S HA 0.079 4.556 4.470 0.011 0.000 0.225 163 S C 0.962 175.582 174.600 0.033 0.000 1.024 163 S CA 0.181 58.152 58.200 -0.383 0.000 0.951 163 S CB 0.150 63.281 63.200 -0.114 0.000 0.796 163 S HN 0.777 nan 8.310 nan 0.000 0.498 164 A N 0.574 123.482 122.820 0.147 0.000 2.366 164 A HA 0.430 4.757 4.320 0.011 0.000 0.272 164 A C 0.582 178.370 177.584 0.341 0.000 1.135 164 A CA -0.415 51.767 52.037 0.241 0.000 0.804 164 A CB -0.060 19.025 19.000 0.142 0.000 1.064 164 A HN 0.463 nan 8.150 nan 0.000 0.499 165 Y N 1.797 122.284 120.300 0.311 0.000 2.145 165 Y HA -0.082 4.475 4.550 0.011 0.000 0.286 165 Y C 0.597 176.513 175.900 0.027 0.000 1.145 165 Y CA 2.455 60.605 58.100 0.083 0.000 1.148 165 Y CB 0.327 38.856 38.460 0.115 0.000 0.981 165 Y HN 0.700 nan 8.280 nan 0.000 0.507 166 D N -1.377 119.066 120.400 0.072 0.000 2.639 166 D HA 0.440 5.087 4.640 0.011 0.000 0.271 166 D C -1.868 174.518 176.300 0.143 0.000 1.254 166 D CA -0.452 53.562 54.000 0.024 0.000 0.810 166 D CB 1.401 42.247 40.800 0.077 0.000 1.351 166 D HN 0.100 nan 8.370 nan 0.000 0.427 167 L N 0.951 122.148 121.223 -0.043 0.000 2.465 167 L HA 0.462 4.809 4.340 0.011 0.000 0.257 167 L C -2.425 173.931 176.870 -0.855 0.000 0.988 167 L CA -1.949 52.715 54.840 -0.292 0.000 0.827 167 L CB 2.713 44.684 42.059 -0.146 0.000 1.397 167 L HN 0.162 nan 8.230 nan 0.000 0.410 168 P HA 0.043 nan 4.420 nan 0.000 0.266 168 P C -2.226 174.817 177.300 -0.428 0.000 1.195 168 P CA -0.667 61.885 63.100 -0.914 0.000 0.768 168 P CB -0.001 31.424 31.700 -0.458 0.000 0.838 169 P HA 0.093 nan 4.420 nan 0.000 0.249 169 P C -0.691 176.548 177.300 -0.101 0.000 1.544 169 P CA -0.438 62.534 63.100 -0.214 0.000 0.932 169 P CB -0.421 31.218 31.700 -0.102 0.000 1.524 170 Y N -0.138 120.136 120.300 -0.043 0.000 3.168 170 Y HA -0.308 4.249 4.550 0.012 0.000 0.207 170 Y C 0.830 176.688 175.900 -0.070 0.000 1.280 170 Y CA 0.456 58.525 58.100 -0.051 0.000 1.235 170 Y CB -2.392 36.053 38.460 -0.025 0.000 1.370 170 Y HN 0.403 nan 8.280 nan 0.000 0.537 171 N N -2.123 116.571 118.700 -0.010 0.000 3.574 171 N HA 0.346 5.093 4.740 0.011 0.000 0.340 171 N C 0.754 176.168 175.510 -0.161 0.000 1.650 171 N CA -0.296 52.702 53.050 -0.087 0.000 0.762 171 N CB -0.170 38.250 38.487 -0.111 0.000 2.206 171 N HN -0.074 nan 8.380 nan 0.000 0.621 172 S N -1.997 113.521 115.700 -0.303 0.000 2.507 172 S HA 0.092 4.569 4.470 0.011 0.000 0.235 172 S C 1.380 175.871 174.600 -0.182 0.000 0.988 172 S CA 0.644 58.609 58.200 -0.392 0.000 0.944 172 S CB -0.791 61.888 63.200 -0.869 0.000 0.762 172 S HN 0.799 nan 8.310 nan 0.000 0.526 173 A N 0.895 123.622 122.820 -0.154 0.000 2.238 173 A HA 0.462 4.789 4.320 0.011 0.000 0.210 173 A C 1.138 178.672 177.584 -0.084 0.000 1.179 173 A CA -0.207 51.768 52.037 -0.105 0.000 0.827 173 A CB -0.295 18.644 19.000 -0.102 0.000 0.856 173 A HN 0.434 nan 8.150 nan 0.000 0.488 174 S N 1.480 117.127 115.700 -0.089 0.000 2.568 174 S HA 0.186 4.663 4.470 0.011 0.000 0.282 174 S C 0.348 174.935 174.600 -0.021 0.000 1.338 174 S CA -0.267 57.886 58.200 -0.078 0.000 1.045 174 S CB 0.477 63.626 63.200 -0.085 0.000 0.873 174 S HN 0.513 nan 8.310 nan 0.000 0.516 175 E N 0.562 120.768 120.200 0.010 0.000 2.385 175 E HA 0.583 4.940 4.350 0.011 0.000 0.254 175 E C 0.821 177.476 176.600 0.092 0.000 1.228 175 E CA 0.254 56.722 56.400 0.114 0.000 0.956 175 E CB 0.640 30.381 29.700 0.070 0.000 1.116 175 E HN 0.907 nan 8.360 nan 0.000 0.507 176 G N -0.094 108.768 108.800 0.103 0.000 2.710 176 G HA2 -0.288 3.678 3.960 0.011 0.000 0.668 176 G HA3 -0.288 3.678 3.960 0.011 0.000 0.668 176 G C 0.142 175.089 174.900 0.078 0.000 1.320 176 G CA -0.146 44.987 45.100 0.055 0.000 0.860 176 G HN 0.410 nan 8.290 nan 0.000 0.538 177 F N 1.187 121.036 119.950 -0.169 0.000 2.075 177 F HA -0.025 4.508 4.527 0.009 0.000 0.297 177 F C 2.777 178.384 175.800 -0.322 0.000 1.113 177 F CA 2.646 60.481 58.000 -0.276 0.000 1.218 177 F CB -0.207 38.431 39.000 -0.603 0.000 0.984 177 F HN 0.577 nan 8.300 nan 0.000 0.472 178 R N 0.799 120.892 120.500 -0.679 0.000 2.094 178 R HA -0.252 4.094 4.340 0.011 0.000 0.239 178 R C 2.013 178.023 176.300 -0.484 0.000 1.137 178 R CA 2.144 57.772 56.100 -0.786 0.000 0.943 178 R CB -1.397 28.436 30.300 -0.778 0.000 0.850 178 R HN 0.358 nan 8.270 nan 0.000 0.433 179 N N -0.262 118.271 118.700 -0.278 0.000 2.331 179 N HA -0.110 4.636 4.740 0.011 0.000 0.180 179 N C 1.519 176.887 175.510 -0.236 0.000 1.019 179 N CA 1.214 54.150 53.050 -0.190 0.000 0.881 179 N CB -0.108 38.318 38.487 -0.102 0.000 0.972 179 N HN 0.354 nan 8.380 nan 0.000 0.435 180 H N -0.940 117.994 119.070 -0.228 0.000 2.395 180 H HA 0.039 4.602 4.556 0.011 0.000 0.299 180 H C 1.637 176.829 175.328 -0.228 0.000 1.070 180 H CA 1.019 56.966 56.048 -0.169 0.000 1.356 180 H CB -0.140 29.571 29.762 -0.085 0.000 1.401 180 H HN 0.116 nan 8.280 nan 0.000 0.524 181 L N 0.964 122.008 121.223 -0.298 0.000 2.017 181 L HA -0.129 4.218 4.340 0.011 0.000 0.208 181 L C 2.208 178.948 176.870 -0.217 0.000 1.073 181 L CA 1.889 56.540 54.840 -0.316 0.000 0.745 181 L CB -0.654 40.996 42.059 -0.681 0.000 0.894 181 L HN 0.305 nan 8.230 nan 0.000 0.432 182 E N -0.980 119.008 120.200 -0.354 0.000 2.085 182 E HA -0.126 4.231 4.350 0.011 0.000 0.194 182 E C 1.372 177.726 176.600 -0.409 0.000 0.994 182 E CA 1.354 57.431 56.400 -0.538 0.000 0.801 182 E CB -0.191 28.965 29.700 -0.906 0.000 0.743 182 E HN 0.669 nan 8.360 nan 0.000 0.453 183 G N -1.124 107.433 108.800 -0.405 0.000 2.205 183 G HA2 -0.192 3.775 3.960 0.011 0.000 0.180 183 G HA3 -0.192 3.775 3.960 0.011 0.000 0.180 183 G C 0.303 174.963 174.900 -0.400 0.000 1.004 183 G CA 0.086 44.957 45.100 -0.383 0.000 0.670 183 G HN 0.321 nan 8.290 nan 0.000 0.496 184 W N 0.812 121.973 121.300 -0.230 0.000 2.595 184 W HA 0.378 5.044 4.660 0.010 0.000 0.257 184 W C 1.408 177.793 176.519 -0.224 0.000 1.267 184 W CA 0.284 57.508 57.345 -0.202 0.000 1.300 184 W CB 0.280 29.621 29.460 -0.198 0.000 1.120 184 W HN -0.015 nan 8.180 nan 0.000 0.618 185 R N -0.015 120.393 120.500 -0.153 0.000 2.744 185 R HA 0.584 4.931 4.340 0.011 0.000 0.279 185 R C 0.384 176.425 176.300 -0.431 0.000 0.977 185 R CA 0.133 56.060 56.100 -0.288 0.000 0.906 185 R CB 1.269 31.338 30.300 -0.384 0.000 1.197 185 R HN 0.111 nan 8.270 nan 0.000 0.463 186 G N 0.051 108.733 108.800 -0.197 0.000 2.545 186 G HA2 -0.287 3.680 3.960 0.011 0.000 0.216 186 G HA3 -0.287 3.680 3.960 0.011 0.000 0.216 186 G C 0.627 175.516 174.900 -0.018 0.000 1.314 186 G CA -0.154 44.924 45.100 -0.036 0.000 0.906 186 G HN 0.568 nan 8.290 nan 0.000 0.563 187 V N -1.916 118.023 119.914 0.042 0.000 2.568 187 V HA 0.098 4.225 4.120 0.011 0.000 0.253 187 V C 1.098 177.166 176.094 -0.043 0.000 1.072 187 V CA 2.392 64.699 62.300 0.012 0.000 1.084 187 V CB -1.148 30.701 31.823 0.042 0.000 0.676 187 V HN 2.722 nan 8.190 nan 0.000 0.469 188 N N -0.680 117.977 118.700 -0.072 0.000 2.552 188 N HA -0.137 4.609 4.740 0.011 0.000 0.276 188 N C -0.265 175.144 175.510 -0.169 0.000 1.526 188 N CA 0.868 53.830 53.050 -0.147 0.000 1.048 188 N CB -1.292 37.096 38.487 -0.166 0.000 0.866 188 N HN 0.483 nan 8.380 nan 0.000 0.477 189 L N 2.206 123.333 121.223 -0.159 0.000 2.370 189 L HA 0.078 4.425 4.340 0.011 0.000 0.191 189 L C 2.246 178.916 176.870 -0.332 0.000 1.203 189 L CA 0.359 55.073 54.840 -0.211 0.000 0.825 189 L CB -0.836 41.243 42.059 0.034 0.000 1.048 189 L HN 0.728 nan 8.230 nan 0.000 0.487 190 H N 0.663 119.596 119.070 -0.227 0.000 2.357 190 H HA -0.099 4.463 4.556 0.011 0.000 0.301 190 H C 1.753 177.038 175.328 -0.072 0.000 1.082 190 H CA 1.796 57.791 56.048 -0.088 0.000 1.342 190 H CB 0.071 29.834 29.762 0.001 0.000 1.389 190 H HN 0.252 nan 8.280 nan 0.000 0.511 191 N N 1.125 119.633 118.700 -0.320 0.000 2.120 191 N HA -0.143 4.603 4.740 0.011 0.000 0.188 191 N C 2.279 177.592 175.510 -0.329 0.000 1.024 191 N CA 1.195 53.991 53.050 -0.425 0.000 0.852 191 N CB -0.536 37.590 38.487 -0.601 0.000 1.003 191 N HN 0.437 nan 8.380 nan 0.000 0.424 192 R N 0.724 121.022 120.500 -0.335 0.000 2.120 192 R HA -0.030 4.317 4.340 0.011 0.000 0.234 192 R C 1.634 177.748 176.300 -0.310 0.000 1.123 192 R CA 0.834 56.769 56.100 -0.274 0.000 0.975 192 R CB -0.109 30.029 30.300 -0.271 0.000 0.866 192 R HN -0.015 nan 8.270 nan 0.000 0.446 193 V N 0.587 120.159 119.914 -0.571 0.000 2.343 193 V HA -0.259 3.868 4.120 0.011 0.000 0.247 193 V C 2.210 178.074 176.094 -0.384 0.000 1.051 193 V CA 1.902 63.773 62.300 -0.715 0.000 1.036 193 V CB -0.776 30.141 31.823 -1.511 0.000 0.654 193 V HN 0.471 nan 8.190 nan 0.000 0.451 194 H N -0.242 118.592 119.070 -0.394 0.000 2.319 194 H HA -0.143 4.420 4.556 0.011 0.000 0.297 194 H C 2.410 177.701 175.328 -0.061 0.000 1.097 194 H CA 2.104 58.058 56.048 -0.156 0.000 1.285 194 H CB -0.249 29.424 29.762 -0.149 0.000 1.368 194 H HN 0.320 nan 8.280 nan 0.000 0.495 195 V N -0.073 119.860 119.914 0.032 0.000 2.427 195 V HA -0.240 3.887 4.120 0.011 0.000 0.248 195 V C 2.259 178.383 176.094 0.050 0.000 1.051 195 V CA 1.641 63.953 62.300 0.020 0.000 1.048 195 V CB -0.645 31.163 31.823 -0.025 0.000 0.666 195 V HN 0.469 nan 8.190 nan 0.000 0.456 196 W N 0.432 121.658 121.300 -0.123 0.000 2.358 196 W HA -0.171 4.495 4.660 0.011 0.000 0.303 196 W C 2.251 178.725 176.519 -0.075 0.000 1.208 196 W CA 1.894 59.179 57.345 -0.101 0.000 1.274 196 W CB -0.138 29.251 29.460 -0.118 0.000 1.138 196 W HN 0.047 nan 8.180 nan 0.000 0.515 197 V N 1.175 121.224 119.914 0.225 0.000 2.427 197 V HA 0.001 4.128 4.120 0.011 0.000 0.248 197 V C 1.696 177.721 176.094 -0.115 0.000 1.051 197 V CA 1.612 63.935 62.300 0.039 0.000 1.048 197 V CB -1.662 30.297 31.823 0.226 0.000 0.666 197 V HN 0.535 nan 8.190 nan 0.000 0.456 198 G N -1.031 107.746 108.800 -0.039 0.000 2.645 198 G HA2 0.235 4.202 3.960 0.011 0.000 0.239 198 G HA3 0.235 4.202 3.960 0.011 0.000 0.239 198 G C 0.602 175.503 174.900 0.003 0.000 1.331 198 G CA -0.360 44.711 45.100 -0.048 0.000 0.890 198 G HN 1.702 nan 8.290 nan 0.000 0.572 199 G N -1.698 107.098 108.800 -0.007 0.000 2.581 199 G HA2 -0.132 3.835 3.960 0.011 0.000 0.291 199 G HA3 -0.132 3.835 3.960 0.011 0.000 0.291 199 G C 0.959 175.891 174.900 0.053 0.000 1.277 199 G CA 1.644 46.757 45.100 0.022 0.000 0.959 199 G HN 1.743 nan 8.290 nan 0.000 0.554 200 Q N -0.927 118.921 119.800 0.079 0.000 2.226 200 Q HA 0.156 4.503 4.340 0.011 0.000 0.204 200 Q C 2.845 178.936 176.000 0.152 0.000 0.975 200 Q CA 1.719 57.582 55.803 0.100 0.000 0.866 200 Q CB -0.133 28.676 28.738 0.118 0.000 0.915 200 Q HN 0.483 nan 8.270 nan 0.000 0.440 201 M N -0.569 119.147 119.600 0.192 0.000 2.346 201 M HA -0.050 4.437 4.480 0.011 0.000 0.263 201 M C 1.429 177.920 176.300 0.317 0.000 1.064 201 M CA 1.069 56.551 55.300 0.304 0.000 1.083 201 M CB -0.724 32.037 32.600 0.268 0.000 1.399 201 M HN 0.243 nan 8.290 nan 0.000 0.435 202 A N -0.282 122.639 122.820 0.168 0.000 2.251 202 A HA 0.118 4.445 4.320 0.011 0.000 0.209 202 A C 1.145 178.767 177.584 0.063 0.000 1.187 202 A CA 0.699 52.800 52.037 0.106 0.000 0.823 202 A CB -0.570 18.460 19.000 0.051 0.000 0.846 202 A HN 0.499 nan 8.150 nan 0.000 0.486 203 T N -5.926 108.678 114.554 0.084 0.000 2.905 203 T HA 0.534 4.891 4.350 0.011 0.000 0.283 203 T C 1.252 175.995 174.700 0.072 0.000 1.031 203 T CA 0.144 62.278 62.100 0.056 0.000 1.002 203 T CB 1.212 70.110 68.868 0.050 0.000 1.200 203 T HN 0.239 nan 8.240 nan 0.000 0.560 204 G N -0.265 108.568 108.800 0.055 0.000 2.509 204 G HA2 0.041 4.007 3.960 0.011 0.000 0.218 204 G HA3 0.041 4.007 3.960 0.011 0.000 0.218 204 G C 0.995 175.987 174.900 0.153 0.000 1.124 204 G CA 0.819 45.967 45.100 0.080 0.000 0.776 204 G HN 1.288 nan 8.290 nan 0.000 0.547 205 V N -0.107 119.872 119.914 0.108 0.000 3.063 205 V HA 0.290 4.417 4.120 0.011 0.000 0.379 205 V C 1.826 177.965 176.094 0.075 0.000 1.310 205 V CA 0.382 62.743 62.300 0.100 0.000 1.333 205 V CB -0.328 31.540 31.823 0.076 0.000 1.331 205 V HN 0.264 nan 8.190 nan 0.000 0.527 206 S N 1.048 116.801 115.700 0.089 0.000 2.400 206 S HA -0.026 4.451 4.470 0.011 0.000 0.232 206 S C -0.405 174.157 174.600 -0.064 0.000 1.025 206 S CA 1.346 59.632 58.200 0.143 0.000 0.993 206 S CB -1.611 61.839 63.200 0.416 0.000 0.808 206 S HN 0.610 nan 8.310 nan 0.000 0.478 207 P HA 0.071 nan 4.420 nan 0.000 0.239 207 P C 0.847 178.171 177.300 0.039 0.000 1.184 207 P CA 0.485 63.141 63.100 -0.741 0.000 0.760 207 P CB -0.278 30.781 31.700 -1.068 0.000 0.884 208 N N -0.376 118.425 118.700 0.169 0.000 2.272 208 N HA -0.125 4.622 4.740 0.011 0.000 0.185 208 N C 0.521 176.356 175.510 0.541 0.000 1.014 208 N CA 1.224 54.496 53.050 0.370 0.000 0.870 208 N CB -0.499 38.124 38.487 0.227 0.000 0.975 208 N HN 0.205 nan 8.380 nan 0.000 0.433 209 D N 0.074 120.693 120.400 0.365 0.000 2.280 209 D HA 0.157 4.803 4.640 0.011 0.000 0.243 209 D C -1.809 174.642 176.300 0.252 0.000 1.129 209 D CA -2.202 51.969 54.000 0.285 0.000 0.848 209 D CB 1.685 42.627 40.800 0.237 0.000 1.107 209 D HN -0.042 nan 8.370 nan 0.000 0.471 210 P HA -0.136 nan 4.420 nan 0.000 0.223 210 P C 1.479 178.950 177.300 0.285 0.000 1.144 210 P CA 0.293 63.532 63.100 0.231 0.000 0.783 210 P CB 0.386 31.856 31.700 -0.384 0.000 0.771 211 V N -1.097 118.887 119.914 0.117 0.000 2.720 211 V HA -0.229 3.898 4.120 0.011 0.000 0.256 211 V C 1.928 178.172 176.094 0.249 0.000 1.082 211 V CA 1.268 63.629 62.300 0.101 0.000 1.101 211 V CB -1.304 30.535 31.823 0.027 0.000 0.693 211 V HN 0.000 nan 8.190 nan 0.000 0.479 212 F N 0.311 120.290 119.950 0.047 0.000 2.085 212 F HA -0.285 4.247 4.527 0.008 0.000 0.299 212 F C 1.734 177.544 175.800 0.016 0.000 1.096 212 F CA 2.608 60.579 58.000 -0.048 0.000 1.227 212 F CB -0.440 38.298 39.000 -0.436 0.000 0.983 212 F HN 0.337 nan 8.300 nan 0.000 0.482 213 W N -0.265 121.268 121.300 0.387 0.000 2.388 213 W HA -0.086 4.587 4.660 0.021 0.000 0.294 213 W C 2.009 178.682 176.519 0.257 0.000 1.212 213 W CA 0.266 57.782 57.345 0.286 0.000 1.271 213 W CB -0.807 28.828 29.460 0.291 0.000 1.126 213 W HN 0.013 nan 8.180 nan 0.000 0.535 214 L N -0.619 120.871 121.223 0.446 0.000 2.109 214 L HA -0.162 4.185 4.340 0.011 0.000 0.207 214 L C 2.440 179.586 176.870 0.460 0.000 1.086 214 L CA 1.856 56.917 54.840 0.369 0.000 0.760 214 L CB -1.636 40.543 42.059 0.199 0.000 0.910 214 L HN 0.070 nan 8.230 nan 0.000 0.437 215 H N -0.854 118.427 119.070 0.351 0.000 2.290 215 H HA -0.178 4.385 4.556 0.012 0.000 0.298 215 H C 2.264 177.677 175.328 0.143 0.000 1.087 215 H CA 2.047 58.287 56.048 0.319 0.000 1.291 215 H CB -0.181 29.648 29.762 0.112 0.000 1.369 215 H HN 0.342 nan 8.280 nan 0.000 0.492 216 H N -0.518 118.477 119.070 -0.125 0.000 2.457 216 H HA 0.039 4.602 4.556 0.011 0.000 0.294 216 H C 2.145 177.504 175.328 0.052 0.000 1.064 216 H CA 0.994 56.929 56.048 -0.188 0.000 1.330 216 H CB -0.221 29.385 29.762 -0.260 0.000 1.395 216 H HN 0.551 nan 8.280 nan 0.000 0.541 217 A N 0.369 123.358 122.820 0.282 0.000 1.969 217 A HA -0.203 4.124 4.320 0.011 0.000 0.218 217 A C 2.145 179.878 177.584 0.248 0.000 1.169 217 A CA 1.140 53.361 52.037 0.307 0.000 0.635 217 A CB -0.656 18.563 19.000 0.365 0.000 0.810 217 A HN 0.444 nan 8.150 nan 0.000 0.445 218 Y N 0.112 120.451 120.300 0.064 0.000 2.314 218 Y HA -0.027 4.529 4.550 0.010 0.000 0.294 218 Y C 2.248 178.037 175.900 -0.184 0.000 1.119 218 Y CA 1.232 59.223 58.100 -0.182 0.000 1.179 218 Y CB -0.242 38.041 38.460 -0.295 0.000 1.025 218 Y HN 0.040 nan 8.280 nan 0.000 0.541 219 V N 0.689 120.497 119.914 -0.175 0.000 2.332 219 V HA -0.339 3.787 4.120 0.011 0.000 0.248 219 V C 2.034 178.084 176.094 -0.072 0.000 1.055 219 V CA 2.418 64.618 62.300 -0.166 0.000 1.038 219 V CB -0.773 30.929 31.823 -0.202 0.000 0.651 219 V HN 0.437 nan 8.190 nan 0.000 0.450 220 D N -0.285 120.146 120.400 0.052 0.000 2.144 220 D HA -0.226 4.421 4.640 0.011 0.000 0.199 220 D C 2.234 178.634 176.300 0.167 0.000 0.984 220 D CA 1.443 55.599 54.000 0.260 0.000 0.834 220 D CB -0.142 40.868 40.800 0.349 0.000 0.955 220 D HN 0.373 nan 8.370 nan 0.000 0.465 221 K N -0.167 120.139 120.400 -0.158 0.000 2.063 221 K HA -0.124 4.203 4.320 0.011 0.000 0.208 221 K C 2.163 178.480 176.600 -0.471 0.000 1.048 221 K CA 0.968 56.840 56.287 -0.690 0.000 0.928 221 K CB -0.127 31.687 32.500 -1.143 0.000 0.713 221 K HN 0.226 nan 8.250 nan 0.000 0.442 222 L N -0.330 120.643 121.223 -0.417 0.000 2.093 222 L HA -0.184 4.162 4.340 0.011 0.000 0.208 222 L C 2.369 179.405 176.870 0.277 0.000 1.085 222 L CA 0.849 55.588 54.840 -0.168 0.000 0.755 222 L CB -0.533 41.392 42.059 -0.223 0.000 0.904 222 L HN 0.440 nan 8.230 nan 0.000 0.435 223 W N 1.309 122.707 121.300 0.164 0.000 2.335 223 W HA -0.243 4.424 4.660 0.012 0.000 0.311 223 W C 2.523 179.236 176.519 0.322 0.000 1.213 223 W CA 1.582 59.152 57.345 0.375 0.000 1.274 223 W CB -0.527 29.121 29.460 0.314 0.000 1.148 223 W HN 0.126 nan 8.180 nan 0.000 0.498 224 A N 0.132 123.050 122.820 0.163 0.000 1.933 224 A HA -0.220 4.106 4.320 0.011 0.000 0.218 224 A C 1.915 179.526 177.584 0.044 0.000 1.175 224 A CA 1.876 53.915 52.037 0.004 0.000 0.628 224 A CB -0.771 18.136 19.000 -0.155 0.000 0.814 224 A HN 0.481 nan 8.150 nan 0.000 0.444 225 E N -1.639 118.566 120.200 0.008 0.000 2.077 225 E HA -0.239 4.118 4.350 0.011 0.000 0.193 225 E C 1.791 178.431 176.600 0.066 0.000 0.989 225 E CA 1.295 57.692 56.400 -0.004 0.000 0.800 225 E CB -0.278 29.390 29.700 -0.052 0.000 0.746 225 E HN 0.880 nan 8.360 nan 0.000 0.452 226 W N 2.167 123.445 121.300 -0.037 0.000 2.338 226 W HA -0.232 4.434 4.660 0.009 0.000 0.304 226 W C 2.056 178.576 176.519 0.001 0.000 1.212 226 W CA 1.687 58.968 57.345 -0.106 0.000 1.264 226 W CB -0.008 29.101 29.460 -0.585 0.000 1.142 226 W HN 0.020 nan 8.180 nan 0.000 0.512 227 Q N -0.192 119.728 119.800 0.199 0.000 2.124 227 Q HA -0.219 4.128 4.340 0.011 0.000 0.202 227 Q C 2.250 178.141 176.000 -0.181 0.000 0.977 227 Q CA 1.349 57.131 55.803 -0.034 0.000 0.850 227 Q CB -0.276 28.513 28.738 0.086 0.000 0.901 227 Q HN 0.157 nan 8.270 nan 0.000 0.429 228 R N 0.542 120.968 120.500 -0.123 0.000 2.075 228 R HA -0.023 4.324 4.340 0.011 0.000 0.232 228 R C 2.014 178.167 176.300 -0.246 0.000 1.126 228 R CA 1.154 57.170 56.100 -0.140 0.000 0.963 228 R CB -0.345 29.906 30.300 -0.081 0.000 0.858 228 R HN 0.273 nan 8.270 nan 0.000 0.435 229 R N -0.240 120.045 120.500 -0.359 0.000 2.148 229 R HA -0.009 4.338 4.340 0.011 0.000 0.223 229 R C 0.269 176.067 176.300 -0.837 0.000 1.088 229 R CA 0.822 56.573 56.100 -0.581 0.000 0.985 229 R CB 0.046 29.920 30.300 -0.710 0.000 0.880 229 R HN 0.336 nan 8.270 nan 0.000 0.451 230 H N 0.005 118.752 119.070 -0.540 0.000 2.336 230 H HA 0.172 4.734 4.556 0.011 0.000 0.230 230 H C -1.927 173.141 175.328 -0.433 0.000 1.426 230 H CA -1.850 53.862 56.048 -0.561 0.000 1.359 230 H CB 1.151 30.348 29.762 -0.942 0.000 1.555 230 H HN 0.069 nan 8.280 nan 0.000 0.512 231 P HA -0.119 nan 4.420 nan 0.000 0.225 231 P C 0.854 178.110 177.300 -0.073 0.000 1.148 231 P CA 0.988 64.010 63.100 -0.128 0.000 0.779 231 P CB 0.344 31.980 31.700 -0.106 0.000 0.780 232 D N -1.380 118.985 120.400 -0.059 0.000 2.328 232 D HA 0.044 4.690 4.640 0.011 0.000 0.221 232 D C 0.038 176.350 176.300 0.020 0.000 1.072 232 D CA -0.001 53.992 54.000 -0.012 0.000 0.850 232 D CB -0.158 40.639 40.800 -0.004 0.000 0.922 232 D HN -0.002 nan 8.370 nan 0.000 0.516 233 S N -0.472 115.228 115.700 0.000 0.000 2.568 233 S HA 0.836 5.313 4.470 0.011 0.000 0.302 233 S C -0.395 174.338 174.600 0.222 0.000 1.082 233 S CA -0.559 57.706 58.200 0.108 0.000 1.009 233 S CB 2.163 65.419 63.200 0.094 0.000 1.069 233 S HN 0.490 nan 8.310 nan 0.000 0.500 234 A N 1.038 124.062 122.820 0.340 0.000 2.557 234 A HA 0.681 5.008 4.320 0.011 0.000 0.292 234 A C -1.620 176.111 177.584 0.244 0.000 1.139 234 A CA -0.800 51.435 52.037 0.330 0.000 0.665 234 A CB 0.204 19.325 19.000 0.201 0.000 1.285 234 A HN 0.749 nan 8.150 nan 0.000 0.433 235 Y N 0.739 120.997 120.300 -0.070 0.000 2.811 235 Y HA 0.324 4.883 4.550 0.014 0.000 0.334 235 Y C 0.275 176.147 175.900 -0.046 0.000 1.247 235 Y CA 1.683 59.559 58.100 -0.373 0.000 1.526 235 Y CB 0.474 38.788 38.460 -0.244 0.000 1.284 235 Y HN 1.007 nan 8.280 nan 0.000 0.586 236 V N 4.939 124.636 119.914 -0.363 0.000 3.049 236 V HA 0.705 4.832 4.120 0.011 0.000 0.309 236 V C -2.891 172.893 176.094 -0.517 0.000 1.148 236 V CA -2.462 59.743 62.300 -0.159 0.000 0.990 236 V CB 1.850 33.746 31.823 0.123 0.000 1.039 236 V HN 0.679 nan 8.190 nan 0.000 0.430 237 P HA 0.355 nan 4.420 nan 0.000 0.278 237 P C -0.010 177.308 177.300 0.030 0.000 1.266 237 P CA -0.053 62.931 63.100 -0.195 0.000 0.807 237 P CB 1.308 32.804 31.700 -0.340 0.000 1.094 238 T N -3.298 111.299 114.554 0.071 0.000 3.313 238 T HA 0.607 4.964 4.350 0.011 0.000 0.263 238 T C 0.272 175.019 174.700 0.078 0.000 0.983 238 T CA -0.402 61.759 62.100 0.103 0.000 0.963 238 T CB -1.209 67.722 68.868 0.106 0.000 1.141 238 T HN 0.825 nan 8.240 nan 0.000 0.526 239 G N -0.742 108.097 108.800 0.065 0.000 2.634 239 G HA2 0.468 4.434 3.960 0.011 0.000 0.568 239 G HA3 0.468 4.434 3.960 0.011 0.000 0.568 239 G C 0.425 175.356 174.900 0.052 0.000 1.495 239 G CA -0.177 44.957 45.100 0.057 0.000 0.903 239 G HN 1.458 nan 8.290 nan 0.000 0.646 240 G N 0.180 109.008 108.800 0.047 0.000 2.160 240 G HA2 0.027 3.994 3.960 0.011 0.000 0.251 240 G HA3 0.027 3.994 3.960 0.011 0.000 0.251 240 G C 0.407 175.336 174.900 0.048 0.000 1.008 240 G CA 1.093 46.221 45.100 0.045 0.000 0.724 240 G HN 1.817 nan 8.290 nan 0.000 0.514 241 T N 2.224 116.804 114.554 0.043 0.000 2.738 241 T HA 0.506 4.863 4.350 0.011 0.000 0.298 241 T C -2.074 172.653 174.700 0.045 0.000 0.962 241 T CA -0.933 61.197 62.100 0.049 0.000 0.972 241 T CB 1.940 70.819 68.868 0.020 0.000 0.928 241 T HN 0.091 nan 8.240 nan 0.000 0.474 242 P HA 0.156 nan 4.420 nan 0.000 0.266 242 P C 0.325 177.648 177.300 0.039 0.000 1.195 242 P CA 0.381 63.504 63.100 0.038 0.000 0.768 242 P CB 0.311 32.031 31.700 0.033 0.000 0.838 243 D N -0.700 119.719 120.400 0.032 0.000 2.837 243 D HA -0.128 4.519 4.640 0.011 0.000 0.195 243 D C -0.343 175.978 176.300 0.036 0.000 1.033 243 D CA 1.035 55.051 54.000 0.027 0.000 1.021 243 D CB -1.257 39.554 40.800 0.018 0.000 1.101 243 D HN 0.142 nan 8.370 nan 0.000 0.431 244 V N 0.788 120.726 119.914 0.040 0.000 2.680 244 V HA 0.455 4.581 4.120 0.011 0.000 0.309 244 V C 0.534 176.660 176.094 0.053 0.000 1.052 244 V CA -0.975 61.347 62.300 0.036 0.000 0.908 244 V CB 2.436 34.254 31.823 -0.009 0.000 1.001 244 V HN -0.095 nan 8.190 nan 0.000 0.431 245 V N 4.196 124.171 119.914 0.102 0.000 2.415 245 V HA 0.134 4.260 4.120 0.011 0.000 0.267 245 V C 0.464 176.667 176.094 0.182 0.000 1.042 245 V CA -0.220 62.166 62.300 0.143 0.000 1.000 245 V CB -0.056 31.881 31.823 0.191 0.000 1.015 245 V HN 0.825 nan 8.190 nan 0.000 0.478 246 D N 2.905 123.382 120.400 0.128 0.000 2.360 246 D HA 0.059 4.706 4.640 0.011 0.000 0.242 246 D C 1.203 177.616 176.300 0.188 0.000 1.184 246 D CA -0.451 53.646 54.000 0.161 0.000 0.930 246 D CB 1.639 42.492 40.800 0.088 0.000 1.161 246 D HN 0.403 nan 8.370 nan 0.000 0.447 247 L N 1.981 123.347 121.223 0.237 0.000 2.021 247 L HA -0.239 4.108 4.340 0.011 0.000 0.215 247 L C 1.177 178.029 176.870 -0.030 0.000 1.074 247 L CA 1.910 56.781 54.840 0.050 0.000 0.760 247 L CB -0.327 41.826 42.059 0.157 0.000 0.889 247 L HN 0.308 nan 8.230 nan 0.000 0.433 248 N N -0.191 118.526 118.700 0.028 0.000 2.251 248 N HA 0.111 4.857 4.740 0.011 0.000 0.217 248 N C -0.429 175.100 175.510 0.031 0.000 1.124 248 N CA 0.053 53.113 53.050 0.018 0.000 0.843 248 N CB 0.167 38.670 38.487 0.027 0.000 1.024 248 N HN 0.584 nan 8.380 nan 0.000 0.501 249 E N 0.514 120.741 120.200 0.044 0.000 2.313 249 E HA 0.163 4.519 4.350 0.011 0.000 0.272 249 E C 0.347 176.991 176.600 0.073 0.000 1.038 249 E CA -0.335 56.101 56.400 0.061 0.000 0.863 249 E CB 1.083 30.827 29.700 0.074 0.000 1.060 249 E HN 0.139 nan 8.360 nan 0.000 0.402 250 T N -0.315 114.292 114.554 0.089 0.000 2.882 250 T HA 0.451 4.808 4.350 0.011 0.000 0.287 250 T C 0.196 174.998 174.700 0.170 0.000 1.014 250 T CA -0.662 61.511 62.100 0.122 0.000 1.049 250 T CB 0.635 69.575 68.868 0.120 0.000 1.001 250 T HN 0.292 nan 8.240 nan 0.000 0.525 251 M N 1.657 121.407 119.600 0.249 0.000 2.404 251 M HA 0.401 4.888 4.480 0.011 0.000 0.338 251 M C 0.114 176.625 176.300 0.352 0.000 1.150 251 M CA -0.864 54.639 55.300 0.338 0.000 1.016 251 M CB 1.980 34.886 32.600 0.511 0.000 1.672 251 M HN 0.587 nan 8.290 nan 0.000 0.448 252 K N 2.854 123.421 120.400 0.279 0.000 2.258 252 K HA 0.190 4.517 4.320 0.011 0.000 0.264 252 K C -1.649 174.907 176.600 -0.073 0.000 1.007 252 K CA -1.299 55.102 56.287 0.190 0.000 0.941 252 K CB 0.543 33.227 32.500 0.306 0.000 0.966 252 K HN 0.361 nan 8.250 nan 0.000 0.480 253 P HA -0.084 nan 4.420 nan 0.000 0.245 253 P C 0.322 177.436 177.300 -0.310 0.000 1.206 253 P CA 0.760 63.677 63.100 -0.305 0.000 0.781 253 P CB 0.235 31.712 31.700 -0.372 0.000 0.994 254 W N 0.940 122.284 121.300 0.072 0.000 2.436 254 W HA -0.007 4.667 4.660 0.023 0.000 0.284 254 W C 0.939 177.489 176.519 0.052 0.000 1.225 254 W CA 0.179 57.547 57.345 0.037 0.000 1.271 254 W CB -1.793 27.665 29.460 -0.004 0.000 1.114 254 W HN 0.130 nan 8.180 nan 0.000 0.559 255 N N -0.760 118.109 118.700 0.282 0.000 2.922 255 N HA -0.202 4.545 4.740 0.011 0.000 0.231 255 N C 0.837 176.454 175.510 0.179 0.000 0.889 255 N CA 2.563 55.731 53.050 0.196 0.000 1.027 255 N CB -1.875 36.690 38.487 0.128 0.000 1.059 255 N HN 0.367 nan 8.380 nan 0.000 0.613 256 T N -3.361 111.312 114.554 0.200 0.000 3.092 256 T HA 0.517 4.874 4.350 0.011 0.000 0.258 256 T C 0.369 175.126 174.700 0.095 0.000 1.031 256 T CA 0.010 62.187 62.100 0.129 0.000 0.925 256 T CB 0.883 69.819 68.868 0.113 0.000 1.036 256 T HN 0.097 nan 8.240 nan 0.000 0.544 257 V N 0.927 120.908 119.914 0.112 0.000 2.925 257 V HA 0.699 4.826 4.120 0.011 0.000 0.311 257 V C -1.573 174.555 176.094 0.058 0.000 1.104 257 V CA -1.265 61.056 62.300 0.036 0.000 0.954 257 V CB 2.380 34.153 31.823 -0.083 0.000 1.022 257 V HN 0.396 nan 8.190 nan 0.000 0.427 258 R N 4.651 125.162 120.500 0.019 0.000 2.832 258 R HA 0.506 4.853 4.340 0.011 0.000 0.271 258 R C -2.084 174.187 176.300 -0.048 0.000 0.996 258 R CA -1.789 54.315 56.100 0.006 0.000 0.977 258 R CB 1.349 31.645 30.300 -0.006 0.000 1.168 258 R HN 0.401 nan 8.270 nan 0.000 0.482 259 P HA -0.267 nan 4.420 nan 0.000 0.216 259 P C 0.891 178.077 177.300 -0.189 0.000 1.154 259 P CA 1.802 64.737 63.100 -0.275 0.000 0.865 259 P CB 0.107 31.292 31.700 -0.858 0.000 0.789 260 A N -0.255 122.470 122.820 -0.158 0.000 2.024 260 A HA -0.222 4.104 4.320 0.011 0.000 0.220 260 A C 1.841 179.406 177.584 -0.031 0.000 1.164 260 A CA 1.907 53.899 52.037 -0.075 0.000 0.643 260 A CB -1.234 17.740 19.000 -0.043 0.000 0.806 260 A HN 0.167 nan 8.150 nan 0.000 0.451 261 D N -0.900 119.489 120.400 -0.018 0.000 2.355 261 D HA 0.086 4.733 4.640 0.011 0.000 0.218 261 D C 1.102 177.449 176.300 0.078 0.000 1.004 261 D CA 0.599 54.609 54.000 0.017 0.000 0.880 261 D CB 0.215 41.027 40.800 0.021 0.000 0.911 261 D HN 0.459 nan 8.370 nan 0.000 0.528 262 L N 0.137 121.397 121.223 0.062 0.000 2.858 262 L HA 0.187 4.534 4.340 0.011 0.000 0.251 262 L C 2.016 178.925 176.870 0.065 0.000 1.149 262 L CA 0.013 54.918 54.840 0.109 0.000 0.955 262 L CB 0.537 42.644 42.059 0.079 0.000 1.289 262 L HN -0.122 nan 8.230 nan 0.000 0.542 263 L N -0.416 120.812 121.223 0.010 0.000 2.093 263 L HA -0.087 4.259 4.340 0.011 0.000 0.208 263 L C 0.696 177.425 176.870 -0.234 0.000 1.085 263 L CA 0.939 55.714 54.840 -0.109 0.000 0.755 263 L CB -0.249 41.805 42.059 -0.008 0.000 0.904 263 L HN 0.255 nan 8.230 nan 0.000 0.435 264 D N -0.226 120.089 120.400 -0.142 0.000 2.428 264 D HA 0.010 4.656 4.640 0.011 0.000 0.221 264 D C 1.458 177.619 176.300 -0.233 0.000 1.123 264 D CA -0.350 53.520 54.000 -0.217 0.000 0.869 264 D CB 0.573 41.245 40.800 -0.214 0.000 1.032 264 D HN 0.203 nan 8.370 nan 0.000 0.506 265 H N 1.754 120.679 119.070 -0.241 0.000 2.491 265 H HA -0.114 4.447 4.556 0.008 0.000 0.290 265 H C 1.153 176.215 175.328 -0.443 0.000 1.050 265 H CA 1.491 57.321 56.048 -0.363 0.000 1.309 265 H CB -0.711 28.777 29.762 -0.456 0.000 1.392 265 H HN 0.416 nan 8.280 nan 0.000 0.554 266 T N -1.795 112.259 114.554 -0.834 0.000 3.072 266 T HA 0.193 4.549 4.350 0.011 0.000 0.266 266 T C 2.136 176.590 174.700 -0.410 0.000 1.127 266 T CA 0.610 62.364 62.100 -0.576 0.000 1.107 266 T CB -0.396 68.180 68.868 -0.487 0.000 0.910 266 T HN 0.467 nan 8.240 nan 0.000 0.513 267 A N 0.003 122.533 122.820 -0.484 0.000 2.172 267 A HA 0.153 4.479 4.320 0.011 0.000 0.216 267 A C 1.521 178.657 177.584 -0.745 0.000 1.154 267 A CA 0.732 52.389 52.037 -0.633 0.000 0.701 267 A CB -0.649 17.859 19.000 -0.820 0.000 0.789 267 A HN 0.744 nan 8.150 nan 0.000 0.465 268 Y N -3.068 117.074 120.300 -0.263 0.000 2.572 268 Y HA 0.331 4.872 4.550 -0.014 0.000 0.274 268 Y C 0.230 176.132 175.900 0.003 0.000 1.135 268 Y CA -0.342 57.684 58.100 -0.122 0.000 1.230 268 Y CB 0.500 38.919 38.460 -0.067 0.000 1.293 268 Y HN 0.401 nan 8.280 nan 0.000 0.501 269 Y N -2.205 118.142 120.300 0.079 0.000 2.702 269 Y HA 0.650 5.196 4.550 -0.007 0.000 0.336 269 Y C -0.635 175.232 175.900 -0.054 0.000 1.203 269 Y CA -1.752 56.335 58.100 -0.022 0.000 1.072 269 Y CB 0.683 39.097 38.460 -0.076 0.000 1.327 269 Y HN -0.108 nan 8.280 nan 0.000 0.456 270 T N -1.542 113.062 114.554 0.083 0.000 2.910 270 T HA 0.769 5.126 4.350 0.011 0.000 0.287 270 T C -1.131 173.495 174.700 -0.123 0.000 1.050 270 T CA -0.804 61.313 62.100 0.028 0.000 1.011 270 T CB 1.683 70.602 68.868 0.085 0.000 1.195 270 T HN 0.484 nan 8.240 nan 0.000 0.540 271 F N 1.407 121.496 119.950 0.231 0.000 2.432 271 F HA 0.310 4.853 4.527 0.027 0.000 0.329 271 F C 1.797 177.699 175.800 0.169 0.000 1.076 271 F CA -0.827 57.293 58.000 0.200 0.000 1.018 271 F CB 1.073 40.141 39.000 0.114 0.000 1.201 271 F HN 0.779 nan 8.300 nan 0.000 0.489 272 D N 1.015 121.646 120.400 0.384 0.000 2.133 272 D HA -0.104 4.543 4.640 0.011 0.000 0.195 272 D C 0.192 176.622 176.300 0.216 0.000 0.997 272 D CA 1.466 55.610 54.000 0.241 0.000 0.840 272 D CB -0.196 40.724 40.800 0.201 0.000 0.947 272 D HN 0.447 nan 8.370 nan 0.000 0.452 273 A N -0.866 122.107 122.820 0.255 0.000 2.513 273 A HA 0.567 4.894 4.320 0.011 0.000 0.296 273 A C -1.532 176.125 177.584 0.121 0.000 1.052 273 A CA -0.771 51.364 52.037 0.163 0.000 0.714 273 A CB 1.351 20.421 19.000 0.116 0.000 1.279 273 A HN 0.171 nan 8.150 nan 0.000 0.397 274 L N 0.000 121.276 121.223 0.088 0.000 2.949 274 L HA 0.000 4.347 4.340 0.011 0.000 0.249 274 L CA 0.000 54.843 54.840 0.004 0.000 0.813 274 L CB 0.000 42.118 42.059 0.098 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502