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 3a6d_1_B DATA FIRST_RESID 4 DATA SEQUENCE SVFVGELTWK EYEARVAAGD CVLMLPVGAL EQHGHHMCMN VDVLLPTAVC DATA SEQUENCE KRVAERIGAL VMPGLQYGYK SQQKSGGGNH FPGTTSLDGA TLTGTVQDII DATA SEQUENCE RELARHGARR LVLMNGHYEN SMFIVEGIDL ALRELRYAGI QDFKVVVLSY DATA SEQUENCE WDFVKDPAVI QQLYPEGFLG WDIEHGGVFE TSLMLALYPD LVDLDRVVDH DATA SEQUENCE PPATFPPYDV FPVDPARTPA PGTLSSAKTA SREKGELILE VCVQGIADAI DATA SEQUENCE REEFPP 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.615 174.600 0.025 0.000 1.055 4 S CA 0.000 58.248 58.200 0.079 0.000 1.107 4 S CB 0.000 63.287 63.200 0.145 0.000 0.593 5 V N 0.972 120.850 119.914 -0.061 0.000 3.621 5 V HA 0.580 4.699 4.120 -0.002 0.000 0.285 5 V C -0.115 175.805 176.094 -0.289 0.000 1.346 5 V CA 0.218 62.395 62.300 -0.204 0.000 1.104 5 V CB -0.933 30.695 31.823 -0.324 0.000 0.913 5 V HN 0.546 nan 8.190 nan 0.000 0.432 6 F N 0.072 120.036 119.950 0.024 0.000 2.411 6 F HA 0.506 5.032 4.527 -0.002 0.000 0.355 6 F C 1.493 177.315 175.800 0.037 0.000 1.117 6 F CA -0.219 57.797 58.000 0.027 0.000 1.139 6 F CB 1.755 40.765 39.000 0.016 0.000 1.120 6 F HN -0.192 nan 8.300 nan 0.000 0.493 7 V N 3.464 123.497 119.914 0.199 0.000 2.324 7 V HA -0.309 3.810 4.120 -0.002 0.000 0.250 7 V C 2.367 178.518 176.094 0.095 0.000 1.060 7 V CA 2.446 64.828 62.300 0.137 0.000 1.042 7 V CB -1.116 30.756 31.823 0.082 0.000 0.650 7 V HN 1.070 nan 8.190 nan 0.000 0.450 8 G N -0.643 108.227 108.800 0.116 0.000 2.462 8 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.220 8 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.220 8 G C 1.294 176.230 174.900 0.061 0.000 1.121 8 G CA 0.730 45.867 45.100 0.061 0.000 0.758 8 G HN 0.631 nan 8.290 nan 0.000 0.559 9 E N -0.467 119.797 120.200 0.107 0.000 2.465 9 E HA 0.255 4.604 4.350 -0.002 0.000 0.191 9 E C 0.259 176.906 176.600 0.078 0.000 1.053 9 E CA -0.316 56.135 56.400 0.085 0.000 0.869 9 E CB 0.310 30.079 29.700 0.114 0.000 0.977 9 E HN 0.343 nan 8.360 nan 0.000 0.483 10 L N 0.874 122.147 121.223 0.084 0.000 2.334 10 L HA 0.313 4.652 4.340 -0.002 0.000 0.270 10 L C 0.796 177.706 176.870 0.067 0.000 1.018 10 L CA -0.906 53.979 54.840 0.076 0.000 0.811 10 L CB 1.463 43.589 42.059 0.111 0.000 1.271 10 L HN -0.026 nan 8.230 nan 0.000 0.443 11 T N -3.458 111.121 114.554 0.043 0.000 2.874 11 T HA 0.072 4.421 4.350 -0.002 0.000 0.281 11 T C 1.186 175.937 174.700 0.084 0.000 0.994 11 T CA -0.694 61.427 62.100 0.036 0.000 1.015 11 T CB 0.940 69.767 68.868 -0.068 0.000 1.028 11 T HN 0.810 nan 8.240 nan 0.000 0.523 12 W N 0.948 122.259 121.300 0.018 0.000 2.392 12 W HA -0.024 4.635 4.660 -0.001 0.000 0.279 12 W C 1.083 177.648 176.519 0.075 0.000 1.225 12 W CA 0.513 57.877 57.345 0.033 0.000 1.233 12 W CB -0.766 28.689 29.460 -0.008 0.000 1.122 12 W HN 0.481 nan 8.180 nan 0.000 0.561 13 K N 1.368 121.378 120.400 -0.650 0.000 2.025 13 K HA -0.134 4.185 4.320 -0.002 0.000 0.207 13 K C 1.884 178.340 176.600 -0.240 0.000 1.049 13 K CA 1.823 57.699 56.287 -0.684 0.000 0.933 13 K CB -0.555 31.473 32.500 -0.787 0.000 0.714 13 K HN 0.334 nan 8.250 nan 0.000 0.438 14 E N -0.415 119.701 120.200 -0.139 0.000 2.077 14 E HA -0.211 4.138 4.350 -0.002 0.000 0.193 14 E C 1.962 178.571 176.600 0.016 0.000 0.989 14 E CA 1.161 57.530 56.400 -0.053 0.000 0.800 14 E CB -0.262 29.426 29.700 -0.020 0.000 0.746 14 E HN 0.283 nan 8.360 nan 0.000 0.452 15 Y N 1.842 122.121 120.300 -0.035 0.000 2.145 15 Y HA -0.239 4.310 4.550 -0.002 0.000 0.286 15 Y C 2.256 178.154 175.900 -0.003 0.000 1.145 15 Y CA 1.984 60.081 58.100 -0.005 0.000 1.148 15 Y CB -0.087 38.385 38.460 0.020 0.000 0.981 15 Y HN -0.014 nan 8.280 nan 0.000 0.507 16 E N 0.028 120.258 120.200 0.050 0.000 2.058 16 E HA -0.275 4.074 4.350 -0.002 0.000 0.194 16 E C 2.284 178.819 176.600 -0.108 0.000 0.997 16 E CA 1.314 57.705 56.400 -0.014 0.000 0.801 16 E CB -0.380 29.400 29.700 0.132 0.000 0.746 16 E HN 0.576 nan 8.360 nan 0.000 0.450 17 A N 1.248 124.008 122.820 -0.099 0.000 1.933 17 A HA -0.177 4.142 4.320 -0.002 0.000 0.218 17 A C 2.144 179.657 177.584 -0.118 0.000 1.175 17 A CA 1.238 53.217 52.037 -0.097 0.000 0.628 17 A CB -0.407 18.539 19.000 -0.090 0.000 0.814 17 A HN 0.125 nan 8.150 nan 0.000 0.444 18 R N -0.499 119.909 120.500 -0.153 0.000 2.075 18 R HA -0.050 4.289 4.340 -0.002 0.000 0.232 18 R C 2.077 178.252 176.300 -0.208 0.000 1.126 18 R CA 1.416 57.417 56.100 -0.165 0.000 0.963 18 R CB -1.169 29.036 30.300 -0.159 0.000 0.858 18 R HN 0.442 nan 8.270 nan 0.000 0.435 19 V N 1.121 120.850 119.914 -0.309 0.000 2.548 19 V HA -0.117 4.002 4.120 -0.002 0.000 0.249 19 V C 2.428 178.430 176.094 -0.153 0.000 1.055 19 V CA 1.534 63.671 62.300 -0.272 0.000 1.065 19 V CB -0.736 30.870 31.823 -0.361 0.000 0.681 19 V HN 0.270 nan 8.190 nan 0.000 0.462 20 A N 0.196 122.942 122.820 -0.124 0.000 2.070 20 A HA -0.061 4.258 4.320 -0.002 0.000 0.220 20 A C 2.405 179.949 177.584 -0.068 0.000 1.159 20 A CA 1.637 53.631 52.037 -0.072 0.000 0.656 20 A CB -0.581 18.387 19.000 -0.053 0.000 0.800 20 A HN 0.559 nan 8.150 nan 0.000 0.453 21 A N -1.654 121.116 122.820 -0.084 0.000 1.986 21 A HA 0.217 4.536 4.320 -0.002 0.000 0.220 21 A C 2.289 179.835 177.584 -0.064 0.000 1.171 21 A CA 2.029 54.024 52.037 -0.070 0.000 0.640 21 A CB -0.851 18.101 19.000 -0.079 0.000 0.811 21 A HN 1.859 nan 8.150 nan 0.000 0.451 22 G N -0.808 107.946 108.800 -0.075 0.000 2.284 22 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.216 22 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.216 22 G C 0.310 175.162 174.900 -0.080 0.000 1.009 22 G CA 0.861 45.921 45.100 -0.067 0.000 0.625 22 G HN 1.005 nan 8.290 nan 0.000 0.501 23 D N -0.016 120.332 120.400 -0.087 0.000 2.623 23 D HA 0.381 5.020 4.640 -0.002 0.000 0.252 23 D C 0.663 176.881 176.300 -0.137 0.000 1.294 23 D CA 0.025 53.967 54.000 -0.096 0.000 0.824 23 D CB -0.714 40.053 40.800 -0.055 0.000 1.070 23 D HN 0.475 nan 8.370 nan 0.000 0.487 24 C N 1.079 120.284 119.300 -0.159 0.000 2.633 24 C HA 0.347 4.806 4.460 -0.002 0.000 0.415 24 C C 0.335 175.178 174.990 -0.245 0.000 1.393 24 C CA -0.136 58.776 59.018 -0.177 0.000 1.700 24 C CB -0.559 27.071 27.740 -0.183 0.000 2.541 24 C HN 0.228 nan 8.230 nan 0.000 0.603 25 V N 8.497 128.276 119.914 -0.225 0.000 2.398 25 V HA 0.426 4.545 4.120 -0.002 0.000 0.286 25 V C 0.174 176.161 176.094 -0.178 0.000 1.026 25 V CA -0.268 61.853 62.300 -0.298 0.000 0.868 25 V CB 1.356 33.035 31.823 -0.241 0.000 0.982 25 V HN 0.734 nan 8.190 nan 0.000 0.443 26 L N 5.727 126.849 121.223 -0.168 0.000 2.325 26 L HA 0.675 5.014 4.340 -0.002 0.000 0.278 26 L C -0.342 176.514 176.870 -0.023 0.000 1.023 26 L CA -0.455 54.360 54.840 -0.043 0.000 0.811 26 L CB 1.857 43.939 42.059 0.039 0.000 1.249 26 L HN 0.493 nan 8.230 nan 0.000 0.431 27 M N 4.289 123.892 119.600 0.006 0.000 2.393 27 M HA 0.462 4.941 4.480 -0.002 0.000 0.316 27 M C -1.351 174.977 176.300 0.048 0.000 1.087 27 M CA -0.650 54.660 55.300 0.018 0.000 0.937 27 M CB 2.791 35.382 32.600 -0.015 0.000 1.668 27 M HN 0.288 nan 8.290 nan 0.000 0.438 28 L N 6.102 127.363 121.223 0.063 0.000 2.372 28 L HA 0.645 4.984 4.340 -0.002 0.000 0.273 28 L C -2.590 174.326 176.870 0.076 0.000 0.989 28 L CA -1.433 53.454 54.840 0.079 0.000 0.841 28 L CB 1.567 43.680 42.059 0.089 0.000 1.225 28 L HN 0.323 nan 8.230 nan 0.000 0.414 29 P HA 0.228 nan 4.420 nan 0.000 0.280 29 P C -1.234 176.123 177.300 0.094 0.000 1.244 29 P CA -0.216 62.932 63.100 0.079 0.000 0.784 29 P CB 1.709 33.454 31.700 0.076 0.000 0.913 30 V N 3.159 123.142 119.914 0.115 0.000 2.409 30 V HA 0.572 4.691 4.120 -0.002 0.000 0.290 30 V C 0.863 177.065 176.094 0.180 0.000 1.017 30 V CA -0.169 62.214 62.300 0.138 0.000 0.841 30 V CB 1.148 33.059 31.823 0.148 0.000 1.003 30 V HN 0.833 nan 8.190 nan 0.000 0.426 31 G N 2.934 111.821 108.800 0.144 0.000 3.247 31 G HA2 0.978 4.937 3.960 -0.002 0.000 0.163 31 G HA3 0.978 4.937 3.960 -0.002 0.000 0.163 31 G C -0.448 174.495 174.900 0.072 0.000 1.206 31 G CA -0.104 45.087 45.100 0.151 0.000 0.918 31 G HN 1.276 nan 8.290 nan 0.000 0.625 32 A N -2.032 120.755 122.820 -0.054 0.000 2.544 32 A HA 0.556 4.875 4.320 -0.002 0.000 0.291 32 A C -2.253 175.221 177.584 -0.185 0.000 1.055 32 A CA -0.462 51.451 52.037 -0.206 0.000 0.651 32 A CB 1.117 19.731 19.000 -0.643 0.000 1.296 32 A HN 1.485 nan 8.150 nan 0.000 0.431 33 L N 0.988 122.097 121.223 -0.190 0.000 2.318 33 L HA 0.792 5.131 4.340 -0.002 0.000 0.277 33 L C -0.254 176.600 176.870 -0.027 0.000 1.008 33 L CA 0.274 55.032 54.840 -0.136 0.000 0.846 33 L CB 0.786 42.729 42.059 -0.194 0.000 1.220 33 L HN 0.791 nan 8.230 nan 0.000 0.423 34 E N 2.317 122.557 120.200 0.066 0.000 2.366 34 E HA 0.357 4.706 4.350 -0.002 0.000 0.278 34 E C -1.327 175.393 176.600 0.199 0.000 0.923 34 E CA -0.855 55.607 56.400 0.105 0.000 0.761 34 E CB 1.604 31.361 29.700 0.096 0.000 1.231 34 E HN 0.657 nan 8.360 nan 0.000 0.443 35 Q N 1.795 121.629 119.800 0.058 0.000 2.349 35 Q HA 0.106 4.445 4.340 -0.002 0.000 0.287 35 Q C -0.953 175.018 176.000 -0.048 0.000 1.044 35 Q CA 0.801 56.615 55.803 0.019 0.000 0.918 35 Q CB 0.408 29.070 28.738 -0.127 0.000 1.242 35 Q HN 0.496 nan 8.270 nan 0.000 0.405 36 H N 1.603 120.622 119.070 -0.085 0.000 2.779 36 H HA 0.493 5.048 4.556 -0.002 0.000 0.230 36 H C 0.139 175.355 175.328 -0.187 0.000 1.365 36 H CA 0.378 56.299 56.048 -0.212 0.000 1.086 36 H CB 0.683 30.316 29.762 -0.216 0.000 2.038 36 H HN 1.114 nan 8.280 nan 0.000 0.558 37 G N -0.398 108.396 108.800 -0.009 0.000 2.741 37 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.222 37 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.222 37 G C 0.391 175.457 174.900 0.277 0.000 1.364 37 G CA -0.074 45.113 45.100 0.145 0.000 0.866 37 G HN 0.654 nan 8.290 nan 0.000 0.555 38 H N 0.207 119.387 119.070 0.183 0.000 2.544 38 H HA 0.005 4.560 4.556 -0.002 0.000 0.269 38 H C 2.032 177.448 175.328 0.146 0.000 0.970 38 H CA 0.945 57.079 56.048 0.143 0.000 1.219 38 H CB 0.203 30.051 29.762 0.143 0.000 1.421 38 H HN 0.661 nan 8.280 nan 0.000 0.555 39 H N -0.813 118.351 119.070 0.157 0.000 2.622 39 H HA 0.241 4.796 4.556 -0.002 0.000 0.269 39 H C 0.404 175.772 175.328 0.067 0.000 0.977 39 H CA -0.133 55.971 56.048 0.093 0.000 1.179 39 H CB 0.383 30.184 29.762 0.066 0.000 1.458 39 H HN 0.215 nan 8.280 nan 0.000 0.531 40 M N 1.562 120.922 119.600 -0.400 0.000 2.593 40 M HA 0.413 4.892 4.480 -0.002 0.000 0.290 40 M C -0.430 175.782 176.300 -0.147 0.000 1.244 40 M CA -0.788 54.330 55.300 -0.304 0.000 0.857 40 M CB 2.443 34.750 32.600 -0.490 0.000 1.738 40 M HN 0.277 nan 8.290 nan 0.000 0.461 41 C N 1.310 120.539 119.300 -0.119 0.000 2.633 41 C HA 0.389 4.848 4.460 -0.002 0.000 0.345 41 C C 1.249 176.180 174.990 -0.099 0.000 1.384 41 C CA -0.528 58.437 59.018 -0.089 0.000 2.418 41 C CB -0.085 27.598 27.740 -0.095 0.000 2.425 41 C HN 1.020 nan 8.230 nan 0.000 0.705 42 M N 1.482 121.049 119.600 -0.056 0.000 2.495 42 M HA 0.061 4.540 4.480 -0.002 0.000 0.237 42 M C 1.434 177.689 176.300 -0.075 0.000 1.131 42 M CA 0.532 55.832 55.300 -0.000 0.000 1.032 42 M CB -0.732 31.890 32.600 0.037 0.000 1.513 42 M HN 0.917 nan 8.290 nan 0.000 0.488 43 N N -0.229 118.382 118.700 -0.148 0.000 2.276 43 N HA 0.060 4.799 4.740 -0.002 0.000 0.212 43 N C 0.979 176.380 175.510 -0.181 0.000 1.127 43 N CA -0.278 52.675 53.050 -0.161 0.000 0.834 43 N CB 0.263 38.647 38.487 -0.171 0.000 1.014 43 N HN 0.000 nan 8.380 nan 0.000 0.491 44 V N 1.758 121.499 119.914 -0.287 0.000 2.278 44 V HA -0.308 3.811 4.120 -0.002 0.000 0.251 44 V C 1.585 177.648 176.094 -0.053 0.000 1.062 44 V CA 2.079 64.219 62.300 -0.266 0.000 1.038 44 V CB -0.501 30.949 31.823 -0.622 0.000 0.646 44 V HN 0.384 nan 8.190 nan 0.000 0.447 45 D N -0.689 119.732 120.400 0.034 0.000 2.309 45 D HA -0.093 4.546 4.640 -0.002 0.000 0.212 45 D C 1.848 178.237 176.300 0.148 0.000 0.968 45 D CA 0.879 55.013 54.000 0.223 0.000 0.882 45 D CB -0.017 40.973 40.800 0.317 0.000 0.918 45 D HN 0.393 nan 8.370 nan 0.000 0.503 46 V N 0.050 119.983 119.914 0.032 0.000 2.581 46 V HA -0.029 4.090 4.120 -0.002 0.000 0.240 46 V C 2.505 178.594 176.094 -0.009 0.000 1.054 46 V CA 0.378 62.679 62.300 0.003 0.000 1.076 46 V CB -0.169 31.614 31.823 -0.066 0.000 0.748 46 V HN 0.135 nan 8.190 nan 0.000 0.474 47 L N -0.263 120.927 121.223 -0.056 0.000 2.013 47 L HA -0.223 4.116 4.340 -0.002 0.000 0.212 47 L C 2.455 179.356 176.870 0.053 0.000 1.073 47 L CA 1.752 56.555 54.840 -0.062 0.000 0.753 47 L CB -0.589 41.355 42.059 -0.193 0.000 0.890 47 L HN 0.309 nan 8.230 nan 0.000 0.432 48 L N -0.197 121.052 121.223 0.043 0.000 1.976 48 L HA -0.136 4.203 4.340 -0.002 0.000 0.209 48 L C -0.059 176.675 176.870 -0.227 0.000 1.071 48 L CA 1.421 56.236 54.840 -0.040 0.000 0.746 48 L CB -2.149 39.922 42.059 0.019 0.000 0.890 48 L HN 0.248 nan 8.230 nan 0.000 0.432 49 P HA -0.117 nan 4.420 nan 0.000 0.220 49 P C 1.438 178.688 177.300 -0.083 0.000 1.148 49 P CA 1.410 64.371 63.100 -0.232 0.000 0.803 49 P CB -0.101 31.584 31.700 -0.026 0.000 0.782 50 T N 0.191 114.745 114.554 -0.000 0.000 2.777 50 T HA -0.026 4.323 4.350 -0.002 0.000 0.266 50 T C 2.093 176.855 174.700 0.103 0.000 1.040 50 T CA 1.590 63.740 62.100 0.084 0.000 1.141 50 T CB -0.696 68.236 68.868 0.107 0.000 0.868 50 T HN 0.083 nan 8.240 nan 0.000 0.444 51 A N 0.929 123.795 122.820 0.076 0.000 1.930 51 A HA -0.015 4.304 4.320 -0.002 0.000 0.217 51 A C 2.545 180.120 177.584 -0.015 0.000 1.175 51 A CA 1.162 53.244 52.037 0.075 0.000 0.627 51 A CB -0.876 18.172 19.000 0.080 0.000 0.815 51 A HN 0.357 nan 8.150 nan 0.000 0.443 52 V N -1.052 118.809 119.914 -0.089 0.000 2.358 52 V HA -0.282 3.837 4.120 -0.002 0.000 0.246 52 V C 2.630 178.666 176.094 -0.096 0.000 1.047 52 V CA 1.872 64.101 62.300 -0.118 0.000 1.035 52 V CB -1.104 30.598 31.823 -0.201 0.000 0.658 52 V HN 0.700 nan 8.190 nan 0.000 0.452 53 C N -0.166 119.086 119.300 -0.081 0.000 2.413 53 C HA -0.203 4.256 4.460 -0.002 0.000 0.276 53 C C 2.836 177.751 174.990 -0.126 0.000 1.236 53 C CA 1.688 60.656 59.018 -0.084 0.000 1.735 53 C CB -0.886 26.827 27.740 -0.045 0.000 2.031 53 C HN 0.603 nan 8.230 nan 0.000 0.474 54 K N 0.457 120.790 120.400 -0.111 0.000 2.009 54 K HA -0.190 4.129 4.320 -0.002 0.000 0.210 54 K C 2.271 178.794 176.600 -0.129 0.000 1.049 54 K CA 1.594 57.768 56.287 -0.188 0.000 0.929 54 K CB -0.211 32.289 32.500 0.001 0.000 0.714 54 K HN 0.443 nan 8.250 nan 0.000 0.440 55 R N 0.011 120.466 120.500 -0.075 0.000 2.081 55 R HA -0.081 4.258 4.340 -0.002 0.000 0.235 55 R C 2.315 178.570 176.300 -0.074 0.000 1.131 55 R CA 1.311 57.372 56.100 -0.065 0.000 0.960 55 R CB -0.234 30.035 30.300 -0.051 0.000 0.856 55 R HN 0.065 nan 8.270 nan 0.000 0.436 56 V N 0.864 120.725 119.914 -0.087 0.000 2.358 56 V HA -0.218 3.901 4.120 -0.002 0.000 0.246 56 V C 2.388 178.431 176.094 -0.084 0.000 1.047 56 V CA 1.933 64.182 62.300 -0.085 0.000 1.035 56 V CB -0.639 31.125 31.823 -0.099 0.000 0.658 56 V HN 0.413 nan 8.190 nan 0.000 0.452 57 A N -0.353 122.400 122.820 -0.111 0.000 1.902 57 A HA -0.262 4.057 4.320 -0.002 0.000 0.217 57 A C 2.152 179.673 177.584 -0.105 0.000 1.181 57 A CA 1.955 53.919 52.037 -0.122 0.000 0.623 57 A CB -0.495 18.392 19.000 -0.190 0.000 0.818 57 A HN 0.624 nan 8.150 nan 0.000 0.443 58 E N -0.622 119.516 120.200 -0.103 0.000 2.110 58 E HA -0.188 4.161 4.350 -0.002 0.000 0.193 58 E C 2.345 178.913 176.600 -0.055 0.000 0.988 58 E CA 1.150 57.505 56.400 -0.075 0.000 0.804 58 E CB -0.133 29.530 29.700 -0.063 0.000 0.745 58 E HN 0.544 nan 8.360 nan 0.000 0.458 59 R N 0.403 120.872 120.500 -0.051 0.000 2.075 59 R HA -0.007 4.332 4.340 -0.002 0.000 0.226 59 R C 2.466 178.746 176.300 -0.033 0.000 1.114 59 R CA 1.233 57.310 56.100 -0.038 0.000 0.972 59 R CB -0.200 30.080 30.300 -0.034 0.000 0.869 59 R HN 0.325 nan 8.270 nan 0.000 0.437 60 I N -3.229 117.318 120.570 -0.038 0.000 3.956 60 I HA 0.378 4.547 4.170 -0.002 0.000 0.333 60 I C 0.524 176.620 176.117 -0.036 0.000 1.302 60 I CA 0.360 61.643 61.300 -0.029 0.000 1.122 60 I CB 0.607 38.596 38.000 -0.018 0.000 1.013 60 I HN 0.181 nan 8.210 nan 0.000 0.405 61 G N 1.968 110.740 108.800 -0.048 0.000 2.225 61 G HA2 -0.127 3.832 3.960 -0.002 0.000 0.264 61 G HA3 -0.127 3.832 3.960 -0.002 0.000 0.264 61 G C 0.162 175.024 174.900 -0.064 0.000 1.060 61 G CA 0.152 45.220 45.100 -0.053 0.000 0.833 61 G HN 0.931 nan 8.290 nan 0.000 0.498 62 A N -0.909 121.866 122.820 -0.074 0.000 2.263 62 A HA 0.968 5.287 4.320 -0.002 0.000 0.318 62 A C 0.170 177.698 177.584 -0.093 0.000 1.111 62 A CA -0.682 51.305 52.037 -0.082 0.000 0.901 62 A CB 1.094 20.048 19.000 -0.078 0.000 1.280 62 A HN 0.857 nan 8.150 nan 0.000 0.503 63 L N -0.038 121.139 121.223 -0.076 0.000 2.354 63 L HA 0.579 4.918 4.340 -0.002 0.000 0.269 63 L C -1.147 175.687 176.870 -0.060 0.000 1.005 63 L CA -0.985 53.820 54.840 -0.060 0.000 0.819 63 L CB 2.093 44.171 42.059 0.031 0.000 1.311 63 L HN 0.400 nan 8.230 nan 0.000 0.423 64 V N 2.902 122.754 119.914 -0.104 0.000 2.417 64 V HA 0.420 4.539 4.120 -0.002 0.000 0.291 64 V C 0.336 176.496 176.094 0.110 0.000 1.024 64 V CA -0.609 61.661 62.300 -0.050 0.000 0.861 64 V CB 1.627 33.311 31.823 -0.231 0.000 0.985 64 V HN 0.634 nan 8.190 nan 0.000 0.436 65 M N 4.817 124.488 119.600 0.118 0.000 2.227 65 M HA 0.420 4.899 4.480 -0.002 0.000 0.316 65 M C -2.375 174.014 176.300 0.148 0.000 1.144 65 M CA -2.271 53.107 55.300 0.129 0.000 1.121 65 M CB 0.292 32.955 32.600 0.106 0.000 1.440 65 M HN 0.276 nan 8.290 nan 0.000 0.473 66 P HA 0.092 nan 4.420 nan 0.000 0.265 66 P C -0.032 177.317 177.300 0.081 0.000 1.193 66 P CA 0.125 63.276 63.100 0.085 0.000 0.765 66 P CB 0.300 32.030 31.700 0.050 0.000 0.823 67 G N 3.061 111.903 108.800 0.071 0.000 2.503 67 G HA2 0.339 4.298 3.960 -0.002 0.000 0.257 67 G HA3 0.339 4.298 3.960 -0.002 0.000 0.257 67 G C -0.497 174.438 174.900 0.058 0.000 1.214 67 G CA -0.674 44.467 45.100 0.067 0.000 0.839 67 G HN 0.425 nan 8.290 nan 0.000 0.559 68 L N 1.913 123.180 121.223 0.073 0.000 2.313 68 L HA 0.118 4.457 4.340 -0.002 0.000 0.282 68 L C 1.307 178.207 176.870 0.050 0.000 1.092 68 L CA -0.558 54.334 54.840 0.087 0.000 0.831 68 L CB 1.342 43.467 42.059 0.111 0.000 1.159 68 L HN 0.570 nan 8.230 nan 0.000 0.442 69 Q N 2.635 122.448 119.800 0.022 0.000 2.269 69 Q HA 0.026 4.365 4.340 -0.002 0.000 0.201 69 Q C -0.496 175.280 176.000 -0.372 0.000 0.946 69 Q CA 1.088 56.778 55.803 -0.188 0.000 0.877 69 Q CB 0.103 28.673 28.738 -0.281 0.000 0.963 69 Q HN 0.505 nan 8.270 nan 0.000 0.472 70 Y N -0.485 119.823 120.300 0.013 0.000 2.393 70 Y HA 0.629 5.178 4.550 -0.002 0.000 0.341 70 Y C 0.753 176.668 175.900 0.026 0.000 0.988 70 Y CA -0.756 57.344 58.100 -0.001 0.000 1.078 70 Y CB 1.902 40.360 38.460 -0.004 0.000 1.203 70 Y HN -0.095 nan 8.280 nan 0.000 0.453 71 G N 0.526 109.406 108.800 0.134 0.000 3.175 71 G HA2 0.302 4.261 3.960 -0.002 0.000 0.255 71 G HA3 0.302 4.261 3.960 -0.002 0.000 0.255 71 G C -1.838 173.193 174.900 0.218 0.000 1.352 71 G CA -0.733 44.485 45.100 0.196 0.000 1.037 71 G HN 0.483 nan 8.290 nan 0.000 0.556 72 Y N 0.753 121.183 120.300 0.217 0.000 2.426 72 Y HA 0.327 4.876 4.550 -0.002 0.000 0.344 72 Y C 1.146 177.172 175.900 0.211 0.000 1.256 72 Y CA -0.084 58.074 58.100 0.096 0.000 1.451 72 Y CB 0.541 39.017 38.460 0.026 0.000 1.342 72 Y HN 0.350 nan 8.280 nan 0.000 0.600 73 K N 2.528 122.296 120.400 -1.054 0.000 2.504 73 K HA -0.009 4.310 4.320 -0.002 0.000 0.278 73 K C 0.168 176.668 176.600 -0.167 0.000 1.025 73 K CA 0.353 56.270 56.287 -0.617 0.000 1.093 73 K CB 0.167 32.172 32.500 -0.825 0.000 0.873 73 K HN 0.581 nan 8.250 nan 0.000 0.483 74 S N 3.186 118.901 115.700 0.025 0.000 2.537 74 S HA -0.024 4.445 4.470 -0.002 0.000 0.286 74 S C -0.315 174.326 174.600 0.068 0.000 1.299 74 S CA -0.529 57.725 58.200 0.091 0.000 1.067 74 S CB 0.380 63.603 63.200 0.037 0.000 0.864 74 S HN 0.298 nan 8.310 nan 0.000 0.494 75 Q N 3.095 122.926 119.800 0.051 0.000 2.282 75 Q HA 0.207 4.546 4.340 -0.002 0.000 0.260 75 Q C 0.970 176.930 176.000 -0.066 0.000 0.964 75 Q CA -0.411 55.428 55.803 0.060 0.000 0.880 75 Q CB 1.466 30.268 28.738 0.107 0.000 1.286 75 Q HN 0.943 nan 8.270 nan 0.000 0.445 76 Q N 2.874 122.629 119.800 -0.075 0.000 2.082 76 Q HA -0.233 4.106 4.340 -0.002 0.000 0.211 76 Q C 0.725 176.494 176.000 -0.384 0.000 1.002 76 Q CA 2.150 57.864 55.803 -0.148 0.000 0.868 76 Q CB 0.210 28.831 28.738 -0.194 0.000 0.931 76 Q HN 0.459 nan 8.270 nan 0.000 0.414 77 K N -0.527 119.489 120.400 -0.641 0.000 2.504 77 K HA -0.041 4.278 4.320 -0.002 0.000 0.195 77 K C 1.670 178.002 176.600 -0.447 0.000 1.036 77 K CA 1.081 56.852 56.287 -0.860 0.000 0.984 77 K CB 0.254 32.285 32.500 -0.782 0.000 0.788 77 K HN 0.345 nan 8.250 nan 0.000 0.488 78 S N -2.384 113.083 115.700 -0.388 0.000 2.663 78 S HA 0.119 4.588 4.470 -0.002 0.000 0.247 78 S C 1.380 175.718 174.600 -0.436 0.000 1.074 78 S CA -0.011 57.888 58.200 -0.502 0.000 0.955 78 S CB 1.089 63.833 63.200 -0.761 0.000 0.901 78 S HN 0.196 nan 8.310 nan 0.000 0.505 79 G N -0.339 108.209 108.800 -0.421 0.000 4.008 79 G HA2 0.524 4.483 3.960 -0.002 0.000 0.278 79 G HA3 0.524 4.483 3.960 -0.002 0.000 0.278 79 G C 0.904 175.426 174.900 -0.630 0.000 1.021 79 G CA -0.019 44.600 45.100 -0.802 0.000 0.833 79 G HN 1.295 nan 8.290 nan 0.000 0.454 80 G N -0.622 108.033 108.800 -0.242 0.000 2.358 80 G HA2 0.334 4.293 3.960 -0.002 0.000 0.224 80 G HA3 0.334 4.293 3.960 -0.002 0.000 0.224 80 G C 0.939 175.971 174.900 0.221 0.000 1.073 80 G CA 0.852 45.929 45.100 -0.039 0.000 0.635 80 G HN 2.305 nan 8.290 nan 0.000 0.509 81 G N -0.888 107.995 108.800 0.138 0.000 2.528 81 G HA2 0.243 4.202 3.960 -0.002 0.000 0.681 81 G HA3 0.243 4.202 3.960 -0.002 0.000 0.681 81 G C -0.175 174.897 174.900 0.287 0.000 1.340 81 G CA 0.561 45.861 45.100 0.333 0.000 0.855 81 G HN 0.832 nan 8.290 nan 0.000 0.649 82 N N 0.280 119.139 118.700 0.265 0.000 2.434 82 N HA -0.070 4.669 4.740 -0.002 0.000 0.196 82 N C 1.570 177.187 175.510 0.178 0.000 1.183 82 N CA 0.699 53.846 53.050 0.162 0.000 0.849 82 N CB -0.067 38.470 38.487 0.083 0.000 0.992 82 N HN 0.750 nan 8.380 nan 0.000 0.460 83 H N -1.699 117.453 119.070 0.137 0.000 2.551 83 H HA 0.069 4.623 4.556 -0.002 0.000 0.266 83 H C 0.089 175.419 175.328 0.004 0.000 0.964 83 H CA -0.332 55.736 56.048 0.034 0.000 1.180 83 H CB -0.600 29.134 29.762 -0.048 0.000 1.408 83 H HN -0.032 nan 8.280 nan 0.000 0.563 84 F N 2.898 122.591 119.950 -0.428 0.000 2.450 84 F HA 0.286 4.812 4.527 -0.002 0.000 0.339 84 F C -1.589 174.157 175.800 -0.090 0.000 1.146 84 F CA -1.904 55.938 58.000 -0.263 0.000 1.267 84 F CB 0.268 39.123 39.000 -0.241 0.000 1.178 84 F HN 0.040 nan 8.300 nan 0.000 0.585 85 P HA 0.303 nan 4.420 nan 0.000 0.274 85 P C 0.585 177.951 177.300 0.110 0.000 1.237 85 P CA 0.584 63.739 63.100 0.091 0.000 0.793 85 P CB 0.972 32.713 31.700 0.069 0.000 0.977 86 G N 0.435 109.281 108.800 0.077 0.000 2.990 86 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.225 86 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.225 86 G C 0.330 175.274 174.900 0.072 0.000 1.304 86 G CA 0.383 45.526 45.100 0.071 0.000 0.816 86 G HN 0.659 nan 8.290 nan 0.000 0.528 87 T N 2.769 117.370 114.554 0.078 0.000 2.831 87 T HA 0.441 4.790 4.350 -0.002 0.000 0.291 87 T C 0.124 174.865 174.700 0.069 0.000 0.981 87 T CA 1.383 63.521 62.100 0.062 0.000 1.174 87 T CB 0.649 69.551 68.868 0.057 0.000 0.929 87 T HN 0.503 nan 8.240 nan 0.000 0.532 88 T N 4.111 118.719 114.554 0.090 0.000 2.934 88 T HA 0.404 4.753 4.350 -0.002 0.000 0.328 88 T C -0.126 174.664 174.700 0.149 0.000 1.068 88 T CA -0.689 61.490 62.100 0.132 0.000 1.018 88 T CB 0.799 69.812 68.868 0.242 0.000 1.009 88 T HN 0.462 nan 8.240 nan 0.000 0.471 89 S N 3.017 118.747 115.700 0.049 0.000 2.593 89 S HA 0.676 5.145 4.470 -0.002 0.000 0.297 89 S C 0.021 174.603 174.600 -0.029 0.000 1.112 89 S CA -0.923 57.280 58.200 0.004 0.000 1.043 89 S CB 1.017 64.162 63.200 -0.091 0.000 1.054 89 S HN 0.483 nan 8.310 nan 0.000 0.516 90 L N 1.494 122.708 121.223 -0.014 0.000 2.375 90 L HA 0.489 4.828 4.340 -0.002 0.000 0.268 90 L C -0.074 176.773 176.870 -0.039 0.000 1.058 90 L CA -1.069 53.757 54.840 -0.022 0.000 0.803 90 L CB 0.619 42.692 42.059 0.024 0.000 1.212 90 L HN 0.472 nan 8.230 nan 0.000 0.451 91 D N 0.689 121.073 120.400 -0.027 0.000 2.357 91 D HA 0.114 4.753 4.640 -0.002 0.000 0.242 91 D C 0.998 177.279 176.300 -0.032 0.000 1.153 91 D CA 0.283 54.281 54.000 -0.003 0.000 0.918 91 D CB 1.581 42.378 40.800 -0.006 0.000 1.181 91 D HN 0.688 nan 8.370 nan 0.000 0.435 92 G N 0.895 109.617 108.800 -0.131 0.000 2.440 92 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.218 92 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.218 92 G C 1.419 176.249 174.900 -0.116 0.000 1.154 92 G CA 1.232 45.979 45.100 -0.588 0.000 0.767 92 G HN 0.540 nan 8.290 nan 0.000 0.552 93 A N 0.211 123.027 122.820 -0.007 0.000 1.940 93 A HA -0.036 4.283 4.320 -0.002 0.000 0.219 93 A C 2.544 180.144 177.584 0.028 0.000 1.176 93 A CA 2.517 54.576 52.037 0.038 0.000 0.631 93 A CB -0.879 18.139 19.000 0.031 0.000 0.814 93 A HN 0.332 nan 8.150 nan 0.000 0.446 94 T N -0.058 114.500 114.554 0.008 0.000 2.737 94 T HA -0.109 4.240 4.350 -0.002 0.000 0.265 94 T C 1.840 176.559 174.700 0.032 0.000 1.038 94 T CA 1.433 63.540 62.100 0.011 0.000 1.144 94 T CB -0.359 68.506 68.868 -0.005 0.000 0.866 94 T HN 0.322 nan 8.240 nan 0.000 0.434 95 L N 1.208 122.454 121.223 0.038 0.000 2.027 95 L HA -0.037 4.302 4.340 -0.002 0.000 0.206 95 L C 2.477 179.410 176.870 0.104 0.000 1.074 95 L CA 1.863 56.752 54.840 0.083 0.000 0.745 95 L CB -1.341 40.780 42.059 0.103 0.000 0.898 95 L HN 0.160 nan 8.230 nan 0.000 0.433 96 T N -0.399 114.227 114.554 0.119 0.000 2.684 96 T HA -0.137 4.212 4.350 -0.002 0.000 0.267 96 T C 1.669 176.409 174.700 0.066 0.000 1.036 96 T CA 1.413 63.584 62.100 0.120 0.000 1.148 96 T CB -0.920 68.033 68.868 0.143 0.000 0.863 96 T HN 0.606 nan 8.240 nan 0.000 0.436 97 G N 0.725 109.556 108.800 0.051 0.000 2.432 97 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.219 97 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.219 97 G C 1.700 176.615 174.900 0.025 0.000 1.135 97 G CA 1.379 46.497 45.100 0.030 0.000 0.767 97 G HN 0.451 nan 8.290 nan 0.000 0.550 98 T N 0.799 115.375 114.554 0.038 0.000 2.737 98 T HA -0.095 4.254 4.350 -0.002 0.000 0.265 98 T C 2.559 177.280 174.700 0.036 0.000 1.038 98 T CA 1.190 63.313 62.100 0.038 0.000 1.144 98 T CB -0.261 68.641 68.868 0.056 0.000 0.866 98 T HN 0.059 nan 8.240 nan 0.000 0.434 99 V N 1.649 121.592 119.914 0.048 0.000 2.343 99 V HA -0.221 3.898 4.120 -0.002 0.000 0.247 99 V C 2.670 178.767 176.094 0.004 0.000 1.051 99 V CA 1.902 64.226 62.300 0.040 0.000 1.036 99 V CB -0.707 31.150 31.823 0.058 0.000 0.654 99 V HN 0.510 nan 8.190 nan 0.000 0.451 100 Q N -0.203 119.595 119.800 -0.003 0.000 2.050 100 Q HA -0.270 4.069 4.340 -0.002 0.000 0.202 100 Q C 1.938 177.906 176.000 -0.052 0.000 0.980 100 Q CA 2.201 57.983 55.803 -0.036 0.000 0.840 100 Q CB -0.151 28.574 28.738 -0.022 0.000 0.898 100 Q HN 0.628 nan 8.270 nan 0.000 0.424 101 D N 0.447 120.830 120.400 -0.029 0.000 2.117 101 D HA -0.139 4.500 4.640 -0.002 0.000 0.197 101 D C 1.928 178.200 176.300 -0.047 0.000 0.987 101 D CA 1.143 55.123 54.000 -0.034 0.000 0.829 101 D CB -0.204 40.588 40.800 -0.013 0.000 0.961 101 D HN 0.373 nan 8.370 nan 0.000 0.460 102 I N 0.586 121.139 120.570 -0.028 0.000 2.226 102 I HA -0.217 3.952 4.170 -0.002 0.000 0.245 102 I C 2.361 178.443 176.117 -0.059 0.000 1.100 102 I CA 0.726 62.013 61.300 -0.022 0.000 1.374 102 I CB -0.135 37.876 38.000 0.019 0.000 1.057 102 I HN -0.038 nan 8.210 nan 0.000 0.413 103 I N 0.369 120.882 120.570 -0.094 0.000 2.226 103 I HA -0.305 3.864 4.170 -0.002 0.000 0.245 103 I C 2.807 178.742 176.117 -0.305 0.000 1.100 103 I CA 1.233 62.400 61.300 -0.221 0.000 1.374 103 I CB -0.449 37.370 38.000 -0.301 0.000 1.057 103 I HN 0.217 nan 8.210 nan 0.000 0.413 104 R N 1.051 121.419 120.500 -0.219 0.000 2.083 104 R HA -0.209 4.130 4.340 -0.002 0.000 0.237 104 R C 2.175 178.372 176.300 -0.172 0.000 1.137 104 R CA 1.671 57.660 56.100 -0.186 0.000 0.951 104 R CB -0.111 30.119 30.300 -0.116 0.000 0.851 104 R HN 0.312 nan 8.270 nan 0.000 0.434 105 E N 0.700 120.795 120.200 -0.174 0.000 2.072 105 E HA -0.171 4.178 4.350 -0.002 0.000 0.191 105 E C 2.169 178.444 176.600 -0.542 0.000 0.985 105 E CA 1.043 57.280 56.400 -0.272 0.000 0.801 105 E CB -0.170 29.415 29.700 -0.191 0.000 0.750 105 E HN 0.437 nan 8.360 nan 0.000 0.452 106 L N 0.479 121.516 121.223 -0.310 0.000 2.083 106 L HA -0.161 4.178 4.340 -0.002 0.000 0.209 106 L C 2.555 179.468 176.870 0.072 0.000 1.083 106 L CA 1.092 55.860 54.840 -0.120 0.000 0.752 106 L CB -0.543 41.637 42.059 0.201 0.000 0.899 106 L HN 0.066 nan 8.230 nan 0.000 0.433 107 A N 0.105 122.969 122.820 0.074 0.000 1.930 107 A HA -0.236 4.083 4.320 -0.002 0.000 0.217 107 A C 2.429 180.065 177.584 0.087 0.000 1.175 107 A CA 1.628 53.769 52.037 0.174 0.000 0.627 107 A CB -0.552 18.424 19.000 -0.040 0.000 0.815 107 A HN 0.364 nan 8.150 nan 0.000 0.443 108 R N -0.778 119.710 120.500 -0.020 0.000 2.096 108 R HA -0.179 4.160 4.340 -0.002 0.000 0.235 108 R C 1.852 178.241 176.300 0.149 0.000 1.127 108 R CA 1.856 57.972 56.100 0.027 0.000 0.968 108 R CB -0.502 29.788 30.300 -0.016 0.000 0.861 108 R HN 0.788 nan 8.270 nan 0.000 0.440 109 H N -1.856 117.297 119.070 0.139 0.000 2.491 109 H HA 0.028 4.583 4.556 -0.002 0.000 0.290 109 H C 1.122 176.518 175.328 0.114 0.000 1.050 109 H CA 0.379 56.530 56.048 0.171 0.000 1.309 109 H CB 0.316 30.260 29.762 0.303 0.000 1.392 109 H HN 0.623 nan 8.280 nan 0.000 0.554 110 G N -0.073 108.857 108.800 0.216 0.000 2.184 110 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.206 110 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.206 110 G C 0.334 175.280 174.900 0.075 0.000 0.995 110 G CA -0.103 45.069 45.100 0.122 0.000 0.651 110 G HN 0.616 nan 8.290 nan 0.000 0.511 111 A N -0.133 122.760 122.820 0.121 0.000 2.386 111 A HA 0.768 5.087 4.320 -0.002 0.000 0.248 111 A C 1.244 178.727 177.584 -0.168 0.000 1.082 111 A CA 0.418 52.452 52.037 -0.006 0.000 0.789 111 A CB 0.378 19.434 19.000 0.093 0.000 1.025 111 A HN 0.307 nan 8.150 nan 0.000 0.490 112 R N 0.055 120.264 120.500 -0.485 0.000 2.526 112 R HA 0.136 4.475 4.340 -0.002 0.000 0.346 112 R C -0.581 175.130 176.300 -0.983 0.000 0.926 112 R CA 0.184 55.797 56.100 -0.811 0.000 1.147 112 R CB 0.498 30.605 30.300 -0.322 0.000 1.629 112 R HN 0.783 nan 8.270 nan 0.000 0.516 113 R N 0.869 120.846 120.500 -0.872 0.000 2.451 113 R HA 0.464 4.803 4.340 -0.002 0.000 0.307 113 R C -1.286 174.582 176.300 -0.720 0.000 0.965 113 R CA -0.732 54.767 56.100 -1.002 0.000 0.865 113 R CB 2.053 31.562 30.300 -1.318 0.000 1.174 113 R HN -0.176 nan 8.270 nan 0.000 0.455 114 L N 2.832 123.822 121.223 -0.388 0.000 2.408 114 L HA 0.551 4.890 4.340 -0.002 0.000 0.268 114 L C -1.419 175.527 176.870 0.127 0.000 0.986 114 L CA -0.749 54.061 54.840 -0.049 0.000 0.820 114 L CB 2.441 44.616 42.059 0.193 0.000 1.303 114 L HN 0.336 nan 8.230 nan 0.000 0.411 115 V N 5.873 125.851 119.914 0.106 0.000 2.409 115 V HA 0.467 4.586 4.120 -0.002 0.000 0.291 115 V C -0.566 175.585 176.094 0.096 0.000 1.020 115 V CA -0.484 61.903 62.300 0.144 0.000 0.848 115 V CB 1.517 33.416 31.823 0.127 0.000 0.990 115 V HN 0.547 nan 8.190 nan 0.000 0.430 116 L N 5.459 126.738 121.223 0.095 0.000 2.265 116 L HA 0.540 4.879 4.340 -0.002 0.000 0.289 116 L C -0.066 176.835 176.870 0.051 0.000 1.033 116 L CA 0.193 55.078 54.840 0.076 0.000 0.814 116 L CB 1.304 43.411 42.059 0.079 0.000 1.203 116 L HN 0.670 nan 8.230 nan 0.000 0.423 117 M N 4.965 124.592 119.600 0.046 0.000 2.080 117 M HA 0.284 4.763 4.480 -0.002 0.000 0.350 117 M C -0.271 176.067 176.300 0.063 0.000 1.143 117 M CA -0.069 55.250 55.300 0.032 0.000 1.064 117 M CB 0.247 32.855 32.600 0.014 0.000 1.429 117 M HN 0.608 nan 8.290 nan 0.000 0.418 118 N N 2.600 121.318 118.700 0.031 0.000 2.497 118 N HA 0.246 4.985 4.740 -0.002 0.000 0.271 118 N C 0.475 176.072 175.510 0.145 0.000 1.142 118 N CA 0.146 53.239 53.050 0.072 0.000 0.965 118 N CB 1.121 39.606 38.487 -0.004 0.000 1.077 118 N HN 0.916 nan 8.380 nan 0.000 0.462 119 G N 1.277 110.283 108.800 0.343 0.000 3.228 119 G HA2 -0.041 3.918 3.960 -0.002 0.000 0.245 119 G HA3 -0.041 3.918 3.960 -0.002 0.000 0.245 119 G C -0.284 175.087 174.900 0.785 0.000 1.051 119 G CA 0.022 45.502 45.100 0.633 0.000 0.809 119 G HN 0.721 nan 8.290 nan 0.000 0.531 120 H N -0.668 118.708 119.070 0.510 0.000 2.762 120 H HA 0.370 4.925 4.556 -0.002 0.000 0.310 120 H C 0.729 176.376 175.328 0.532 0.000 1.004 120 H CA -1.272 55.069 56.048 0.488 0.000 1.267 120 H CB 0.569 30.535 29.762 0.341 0.000 1.437 120 H HN 0.042 nan 8.280 nan 0.000 0.498 121 Y N 3.642 124.081 120.300 0.231 0.000 2.062 121 Y HA -0.387 4.162 4.550 -0.002 0.000 0.273 121 Y C 1.600 177.507 175.900 0.012 0.000 1.206 121 Y CA 2.585 60.795 58.100 0.182 0.000 1.125 121 Y CB 0.270 38.731 38.460 0.001 0.000 0.951 121 Y HN 0.715 nan 8.280 nan 0.000 0.501 122 E N 0.006 120.200 120.200 -0.011 0.000 2.333 122 E HA -0.169 4.180 4.350 -0.002 0.000 0.198 122 E C 1.631 178.418 176.600 0.311 0.000 1.007 122 E CA 1.008 57.507 56.400 0.165 0.000 0.845 122 E CB -0.244 29.568 29.700 0.187 0.000 0.766 122 E HN 0.503 nan 8.360 nan 0.000 0.507 123 N N -0.160 118.705 118.700 0.274 0.000 2.244 123 N HA -0.067 4.672 4.740 -0.002 0.000 0.183 123 N C 1.454 177.105 175.510 0.235 0.000 1.016 123 N CA 0.801 54.074 53.050 0.372 0.000 0.866 123 N CB -0.230 38.466 38.487 0.349 0.000 0.980 123 N HN 0.013 nan 8.380 nan 0.000 0.430 124 S N 1.292 117.044 115.700 0.086 0.000 2.412 124 S HA -0.214 4.255 4.470 -0.002 0.000 0.246 124 S C 1.838 176.380 174.600 -0.097 0.000 1.073 124 S CA 1.461 59.644 58.200 -0.030 0.000 1.186 124 S CB -0.239 62.891 63.200 -0.117 0.000 1.084 124 S HN 0.303 nan 8.310 nan 0.000 0.434 125 M N -0.181 119.279 119.600 -0.235 0.000 2.296 125 M HA 0.076 4.555 4.480 -0.002 0.000 0.265 125 M C 1.741 177.728 176.300 -0.521 0.000 1.064 125 M CA 1.156 56.201 55.300 -0.424 0.000 1.109 125 M CB -1.448 30.796 32.600 -0.594 0.000 1.396 125 M HN 0.300 nan 8.290 nan 0.000 0.430 126 F N -0.238 119.658 119.950 -0.090 0.000 2.367 126 F HA 0.018 4.544 4.527 -0.002 0.000 0.298 126 F C 2.254 178.041 175.800 -0.021 0.000 1.094 126 F CA 0.506 58.463 58.000 -0.072 0.000 1.409 126 F CB -0.616 38.331 39.000 -0.089 0.000 1.064 126 F HN 0.011 nan 8.300 nan 0.000 0.528 127 I N -0.661 119.976 120.570 0.113 0.000 2.202 127 I HA -0.233 3.936 4.170 -0.002 0.000 0.242 127 I C 2.304 178.434 176.117 0.022 0.000 1.091 127 I CA 0.807 62.156 61.300 0.081 0.000 1.368 127 I CB -0.475 37.568 38.000 0.072 0.000 1.058 127 I HN -0.094 nan 8.210 nan 0.000 0.410 128 V N 0.914 120.810 119.914 -0.029 0.000 2.324 128 V HA -0.320 3.799 4.120 -0.002 0.000 0.250 128 V C 2.525 178.590 176.094 -0.048 0.000 1.060 128 V CA 2.328 64.598 62.300 -0.050 0.000 1.042 128 V CB -0.617 31.151 31.823 -0.092 0.000 0.650 128 V HN 0.450 nan 8.190 nan 0.000 0.450 129 E N 0.707 120.871 120.200 -0.060 0.000 2.072 129 E HA -0.097 4.252 4.350 -0.002 0.000 0.191 129 E C 2.204 178.798 176.600 -0.009 0.000 0.985 129 E CA 1.505 57.881 56.400 -0.040 0.000 0.801 129 E CB -0.776 28.901 29.700 -0.038 0.000 0.750 129 E HN 0.471 nan 8.360 nan 0.000 0.452 130 G N 0.693 109.503 108.800 0.017 0.000 2.422 130 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.218 130 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.218 130 G C 1.678 176.568 174.900 -0.017 0.000 1.146 130 G CA 0.990 46.098 45.100 0.014 0.000 0.769 130 G HN 0.323 nan 8.290 nan 0.000 0.547 131 I N 0.651 121.213 120.570 -0.013 0.000 2.179 131 I HA -0.144 4.025 4.170 -0.002 0.000 0.242 131 I C 2.441 178.529 176.117 -0.047 0.000 1.088 131 I CA 1.608 62.893 61.300 -0.024 0.000 1.357 131 I CB -0.236 37.766 38.000 0.005 0.000 1.051 131 I HN 0.140 nan 8.210 nan 0.000 0.409 132 D N 0.927 121.302 120.400 -0.042 0.000 2.117 132 D HA -0.169 4.470 4.640 -0.002 0.000 0.197 132 D C 2.254 178.510 176.300 -0.075 0.000 0.987 132 D CA 1.287 55.255 54.000 -0.053 0.000 0.829 132 D CB -0.010 40.762 40.800 -0.046 0.000 0.961 132 D HN 0.219 nan 8.370 nan 0.000 0.460 133 L N -0.146 121.039 121.223 -0.064 0.000 2.093 133 L HA -0.069 4.270 4.340 -0.002 0.000 0.208 133 L C 2.555 179.359 176.870 -0.110 0.000 1.085 133 L CA 1.037 55.834 54.840 -0.071 0.000 0.755 133 L CB -0.528 41.510 42.059 -0.036 0.000 0.904 133 L HN 0.088 nan 8.230 nan 0.000 0.435 134 A N 0.170 122.920 122.820 -0.118 0.000 1.897 134 A HA -0.103 4.216 4.320 -0.002 0.000 0.215 134 A C 2.236 179.694 177.584 -0.209 0.000 1.181 134 A CA 1.095 53.031 52.037 -0.168 0.000 0.620 134 A CB -0.561 18.320 19.000 -0.198 0.000 0.821 134 A HN 0.335 nan 8.150 nan 0.000 0.443 135 L N -0.916 120.201 121.223 -0.177 0.000 2.141 135 L HA -0.153 4.186 4.340 -0.002 0.000 0.209 135 L C 2.759 179.508 176.870 -0.201 0.000 1.094 135 L CA 1.526 56.272 54.840 -0.157 0.000 0.763 135 L CB -0.471 41.538 42.059 -0.084 0.000 0.908 135 L HN 0.499 nan 8.230 nan 0.000 0.437 136 R N 0.783 121.139 120.500 -0.240 0.000 2.073 136 R HA -0.193 4.146 4.340 -0.002 0.000 0.234 136 R C 2.037 177.893 176.300 -0.741 0.000 1.134 136 R CA 1.752 57.618 56.100 -0.390 0.000 0.952 136 R CB -0.085 30.035 30.300 -0.301 0.000 0.850 136 R HN 0.409 nan 8.270 nan 0.000 0.433 137 E N 0.466 120.344 120.200 -0.537 0.000 2.106 137 E HA -0.173 4.176 4.350 -0.002 0.000 0.192 137 E C 2.128 178.566 176.600 -0.270 0.000 0.984 137 E CA 1.221 57.351 56.400 -0.450 0.000 0.806 137 E CB -0.073 29.549 29.700 -0.131 0.000 0.750 137 E HN 0.372 nan 8.360 nan 0.000 0.458 138 L N 0.522 121.615 121.223 -0.217 0.000 2.083 138 L HA -0.161 4.178 4.340 -0.002 0.000 0.209 138 L C 2.629 179.448 176.870 -0.085 0.000 1.083 138 L CA 0.835 55.606 54.840 -0.115 0.000 0.752 138 L CB -0.224 41.769 42.059 -0.109 0.000 0.899 138 L HN 0.029 nan 8.230 nan 0.000 0.433 139 R N -0.424 119.980 120.500 -0.161 0.000 2.120 139 R HA -0.203 4.136 4.340 -0.002 0.000 0.234 139 R C 2.105 178.411 176.300 0.010 0.000 1.123 139 R CA 1.548 57.592 56.100 -0.094 0.000 0.975 139 R CB -0.507 29.710 30.300 -0.138 0.000 0.866 139 R HN 0.232 nan 8.270 nan 0.000 0.446 140 Y N -0.545 119.753 120.300 -0.004 0.000 2.333 140 Y HA 0.012 4.562 4.550 -0.000 0.000 0.290 140 Y C 1.974 177.875 175.900 0.001 0.000 1.144 140 Y CA 0.765 58.863 58.100 -0.003 0.000 1.228 140 Y CB -0.710 37.745 38.460 -0.007 0.000 0.985 140 Y HN 0.191 nan 8.280 nan 0.000 0.542 141 A N -0.827 122.081 122.820 0.147 0.000 2.307 141 A HA 0.480 4.799 4.320 -0.002 0.000 0.218 141 A C 2.012 179.634 177.584 0.063 0.000 1.228 141 A CA 0.611 52.701 52.037 0.089 0.000 0.857 141 A CB -0.953 18.087 19.000 0.067 0.000 0.897 141 A HN 0.548 nan 8.150 nan 0.000 0.495 142 G N -0.536 108.302 108.800 0.062 0.000 2.148 142 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.254 142 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.254 142 G C 0.105 175.029 174.900 0.039 0.000 0.981 142 G CA 0.415 45.543 45.100 0.047 0.000 0.670 142 G HN 0.504 nan 8.290 nan 0.000 0.528 143 I N 0.425 121.018 120.570 0.037 0.000 2.352 143 I HA 0.296 4.465 4.170 -0.002 0.000 0.290 143 I C 1.132 177.277 176.117 0.046 0.000 1.036 143 I CA 0.055 61.383 61.300 0.047 0.000 1.336 143 I CB 1.353 39.387 38.000 0.056 0.000 1.407 143 I HN 0.157 nan 8.210 nan 0.000 0.497 144 Q N 3.517 123.350 119.800 0.056 0.000 2.093 144 Q HA 0.026 4.365 4.340 -0.002 0.000 0.217 144 Q C 0.046 176.093 176.000 0.078 0.000 0.785 144 Q CA -0.082 55.756 55.803 0.058 0.000 1.038 144 Q CB 0.727 29.487 28.738 0.037 0.000 1.190 144 Q HN 0.735 nan 8.270 nan 0.000 0.468 145 D N -0.375 120.081 120.400 0.093 0.000 2.363 145 D HA -0.024 4.615 4.640 -0.002 0.000 0.214 145 D C -0.124 176.235 176.300 0.098 0.000 1.093 145 D CA -0.350 53.698 54.000 0.080 0.000 0.837 145 D CB -0.128 40.701 40.800 0.048 0.000 0.948 145 D HN -0.003 nan 8.370 nan 0.000 0.507 146 F N 2.161 122.125 119.950 0.024 0.000 2.421 146 F HA 0.320 4.846 4.527 -0.001 0.000 0.358 146 F C 0.257 176.092 175.800 0.057 0.000 1.115 146 F CA -0.776 57.240 58.000 0.026 0.000 1.160 146 F CB 0.798 39.801 39.000 0.006 0.000 1.123 146 F HN -0.301 nan 8.300 nan 0.000 0.508 147 K N 5.455 125.886 120.400 0.053 0.000 2.221 147 K HA 0.712 5.031 4.320 -0.002 0.000 0.258 147 K C -1.852 174.931 176.600 0.304 0.000 0.944 147 K CA -0.702 55.720 56.287 0.225 0.000 0.823 147 K CB 1.575 34.248 32.500 0.287 0.000 1.113 147 K HN 0.481 nan 8.250 nan 0.000 0.431 148 V N 3.840 123.940 119.914 0.310 0.000 2.656 148 V HA 0.397 4.516 4.120 -0.002 0.000 0.307 148 V C -0.789 175.429 176.094 0.206 0.000 1.051 148 V CA -0.984 61.496 62.300 0.300 0.000 0.893 148 V CB 1.855 33.833 31.823 0.257 0.000 0.999 148 V HN 0.525 nan 8.190 nan 0.000 0.426 149 V N 5.083 125.129 119.914 0.222 0.000 2.384 149 V HA 0.544 4.663 4.120 -0.002 0.000 0.287 149 V C -0.333 175.821 176.094 0.100 0.000 1.020 149 V CA -0.499 61.866 62.300 0.108 0.000 0.850 149 V CB 1.923 33.796 31.823 0.084 0.000 0.987 149 V HN 0.636 nan 8.190 nan 0.000 0.436 150 V N 6.675 126.622 119.914 0.055 0.000 2.495 150 V HA 0.744 4.863 4.120 -0.002 0.000 0.298 150 V C -0.503 175.597 176.094 0.011 0.000 1.031 150 V CA -0.582 61.739 62.300 0.035 0.000 0.871 150 V CB 1.531 33.364 31.823 0.017 0.000 0.988 150 V HN 0.814 nan 8.190 nan 0.000 0.432 151 L N 1.986 123.207 121.223 -0.004 0.000 2.518 151 L HA 0.832 5.171 4.340 -0.002 0.000 0.257 151 L C -0.576 176.202 176.870 -0.154 0.000 0.980 151 L CA -0.508 54.315 54.840 -0.029 0.000 0.837 151 L CB 2.201 44.337 42.059 0.129 0.000 1.410 151 L HN 0.316 nan 8.230 nan 0.000 0.410 152 S N 0.521 115.999 115.700 -0.370 0.000 2.438 152 S HA 0.321 4.790 4.470 -0.002 0.000 0.316 152 S C 0.465 174.555 174.600 -0.849 0.000 1.084 152 S CA -0.369 57.310 58.200 -0.868 0.000 1.107 152 S CB 0.491 62.836 63.200 -1.426 0.000 0.981 152 S HN 0.825 nan 8.310 nan 0.000 0.466 153 Y N 2.002 121.959 120.300 -0.572 0.000 2.298 153 Y HA -0.241 4.308 4.550 -0.002 0.000 0.287 153 Y C 1.605 177.438 175.900 -0.112 0.000 1.164 153 Y CA 1.540 59.504 58.100 -0.226 0.000 1.229 153 Y CB -0.786 37.634 38.460 -0.067 0.000 0.977 153 Y HN 0.831 nan 8.280 nan 0.000 0.538 154 W N 0.971 121.779 121.300 -0.819 0.000 2.465 154 W HA 0.040 4.699 4.660 -0.002 0.000 0.268 154 W C 1.031 177.035 176.519 -0.859 0.000 1.242 154 W CA 0.639 57.321 57.345 -1.106 0.000 1.248 154 W CB -0.869 27.291 29.460 -2.166 0.000 1.118 154 W HN -0.054 nan 8.180 nan 0.000 0.587 155 D N 0.696 120.730 120.400 -0.610 0.000 2.351 155 D HA -0.133 4.506 4.640 -0.002 0.000 0.216 155 D C 1.085 177.303 176.300 -0.136 0.000 0.968 155 D CA 0.962 54.795 54.000 -0.279 0.000 0.899 155 D CB -0.534 40.078 40.800 -0.314 0.000 0.907 155 D HN 0.241 nan 8.370 nan 0.000 0.514 156 F N 0.093 119.995 119.950 -0.080 0.000 2.797 156 F HA 0.039 4.565 4.527 -0.002 0.000 0.302 156 F C 1.024 176.889 175.800 0.109 0.000 1.130 156 F CA 0.081 58.096 58.000 0.026 0.000 1.387 156 F CB 0.424 39.447 39.000 0.037 0.000 1.107 156 F HN -0.295 nan 8.300 nan 0.000 0.577 157 V N 1.475 121.567 119.914 0.297 0.000 2.218 157 V HA 0.132 4.251 4.120 -0.002 0.000 0.261 157 V C 0.511 176.755 176.094 0.249 0.000 1.142 157 V CA -0.026 62.479 62.300 0.342 0.000 0.965 157 V CB 0.156 32.312 31.823 0.555 0.000 1.190 157 V HN 0.279 nan 8.190 nan 0.000 0.478 158 K N 0.943 121.419 120.400 0.126 0.000 2.462 158 K HA 0.157 4.476 4.320 -0.002 0.000 0.201 158 K C 0.501 177.106 176.600 0.009 0.000 1.268 158 K CA -0.397 55.913 56.287 0.038 0.000 0.933 158 K CB 0.467 32.973 32.500 0.010 0.000 1.162 158 K HN 0.526 nan 8.250 nan 0.000 0.527 159 D N 3.531 123.956 120.400 0.041 0.000 2.554 159 D HA -0.040 4.599 4.640 -0.002 0.000 0.251 159 D C -1.788 174.526 176.300 0.023 0.000 1.213 159 D CA -1.060 52.960 54.000 0.034 0.000 0.900 159 D CB 0.956 41.788 40.800 0.055 0.000 1.135 159 D HN -0.109 nan 8.370 nan 0.000 0.522 160 P HA -0.264 nan 4.420 nan 0.000 0.218 160 P C 0.966 178.281 177.300 0.024 0.000 1.154 160 P CA 2.092 65.194 63.100 0.004 0.000 0.872 160 P CB 0.087 31.790 31.700 0.005 0.000 0.790 161 A N -1.003 121.836 122.820 0.031 0.000 1.902 161 A HA -0.164 4.155 4.320 -0.002 0.000 0.217 161 A C 2.305 179.921 177.584 0.053 0.000 1.181 161 A CA 1.907 53.967 52.037 0.038 0.000 0.623 161 A CB -1.616 17.405 19.000 0.035 0.000 0.818 161 A HN 0.058 nan 8.150 nan 0.000 0.443 162 V N 0.541 120.493 119.914 0.064 0.000 2.307 162 V HA -0.205 3.914 4.120 -0.002 0.000 0.245 162 V C 2.409 178.571 176.094 0.114 0.000 1.045 162 V CA 1.519 63.874 62.300 0.091 0.000 1.024 162 V CB -0.668 31.224 31.823 0.115 0.000 0.651 162 V HN 0.499 nan 8.190 nan 0.000 0.449 163 I N 0.137 120.763 120.570 0.094 0.000 2.264 163 I HA -0.301 3.868 4.170 -0.002 0.000 0.248 163 I C 2.535 178.760 176.117 0.180 0.000 1.111 163 I CA 1.787 63.159 61.300 0.119 0.000 1.382 163 I CB -1.152 36.816 38.000 -0.053 0.000 1.060 163 I HN 0.476 nan 8.210 nan 0.000 0.418 164 Q N 0.486 120.350 119.800 0.107 0.000 2.084 164 Q HA -0.234 4.105 4.340 -0.002 0.000 0.202 164 Q C 2.257 178.310 176.000 0.088 0.000 0.978 164 Q CA 1.531 57.392 55.803 0.098 0.000 0.844 164 Q CB 0.106 28.881 28.738 0.061 0.000 0.898 164 Q HN 0.553 nan 8.270 nan 0.000 0.426 165 Q N -0.168 119.674 119.800 0.071 0.000 2.079 165 Q HA -0.127 4.212 4.340 -0.002 0.000 0.200 165 Q C 2.145 178.151 176.000 0.009 0.000 0.974 165 Q CA 1.291 57.118 55.803 0.040 0.000 0.840 165 Q CB 0.030 28.791 28.738 0.038 0.000 0.898 165 Q HN 0.403 nan 8.270 nan 0.000 0.430 166 L N -1.132 120.101 121.223 0.017 0.000 2.109 166 L HA -0.086 4.253 4.340 -0.002 0.000 0.207 166 L C 0.258 176.876 176.870 -0.419 0.000 1.086 166 L CA 0.745 55.482 54.840 -0.172 0.000 0.760 166 L CB 0.118 42.128 42.059 -0.080 0.000 0.910 166 L HN 0.212 nan 8.230 nan 0.000 0.437 167 Y N -0.758 119.594 120.300 0.086 0.000 2.662 167 Y HA 0.263 4.812 4.550 -0.002 0.000 0.358 167 Y C -1.628 174.303 175.900 0.053 0.000 1.041 167 Y CA -2.192 55.956 58.100 0.081 0.000 1.184 167 Y CB 0.122 38.659 38.460 0.128 0.000 1.114 167 Y HN -0.089 nan 8.280 nan 0.000 0.650 168 P HA -0.160 nan 4.420 nan 0.000 0.222 168 P C 0.496 177.845 177.300 0.082 0.000 1.147 168 P CA 1.493 64.641 63.100 0.081 0.000 0.790 168 P CB 0.630 32.354 31.700 0.040 0.000 0.780 169 E N -0.298 119.961 120.200 0.098 0.000 2.474 169 E HA 0.310 4.659 4.350 -0.002 0.000 0.195 169 E C 1.071 177.719 176.600 0.080 0.000 1.039 169 E CA 0.194 56.637 56.400 0.073 0.000 0.881 169 E CB 0.018 29.751 29.700 0.055 0.000 0.970 169 E HN 0.274 nan 8.360 nan 0.000 0.486 170 G N 1.721 110.599 108.800 0.129 0.000 3.055 170 G HA2 -0.169 3.790 3.960 -0.002 0.000 0.685 170 G HA3 -0.169 3.790 3.960 -0.002 0.000 0.685 170 G C -0.971 173.967 174.900 0.064 0.000 1.212 170 G CA -0.915 44.239 45.100 0.091 0.000 0.822 170 G HN 0.081 nan 8.290 nan 0.000 0.610 171 F N 2.337 122.154 119.950 -0.222 0.000 2.484 171 F HA 0.595 5.121 4.527 -0.002 0.000 0.360 171 F C 1.673 177.207 175.800 -0.443 0.000 1.101 171 F CA 0.722 58.373 58.000 -0.582 0.000 1.251 171 F CB 0.978 39.632 39.000 -0.576 0.000 1.132 171 F HN 1.064 nan 8.300 nan 0.000 0.570 172 L N 4.061 124.598 121.223 -1.144 0.000 2.554 172 L HA 0.619 4.958 4.340 -0.002 0.000 0.225 172 L C 1.013 177.257 176.870 -1.043 0.000 1.104 172 L CA 0.804 55.149 54.840 -0.825 0.000 0.866 172 L CB -1.288 40.476 42.059 -0.492 0.000 1.047 172 L HN 1.421 nan 8.230 nan 0.000 0.468 173 G N -3.598 103.966 108.800 -2.059 0.000 2.674 173 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.686 173 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.686 173 G C -0.142 174.214 174.900 -0.906 0.000 1.195 173 G CA -0.132 44.160 45.100 -1.345 0.000 0.776 173 G HN 0.503 nan 8.290 nan 0.000 0.654 174 W N 0.297 121.475 121.300 -0.203 0.000 2.402 174 W HA 0.032 4.691 4.660 -0.001 0.000 0.286 174 W C 2.455 178.801 176.519 -0.288 0.000 1.221 174 W CA 1.069 58.295 57.345 -0.197 0.000 1.257 174 W CB 0.002 29.421 29.460 -0.067 0.000 1.120 174 W HN 0.878 nan 8.180 nan 0.000 0.551 175 D N 1.355 121.736 120.400 -0.031 0.000 2.133 175 D HA -0.269 4.370 4.640 -0.002 0.000 0.195 175 D C 1.598 177.745 176.300 -0.255 0.000 0.997 175 D CA 1.911 55.744 54.000 -0.279 0.000 0.840 175 D CB -1.232 39.459 40.800 -0.182 0.000 0.947 175 D HN 0.391 nan 8.370 nan 0.000 0.452 176 I N -3.035 117.443 120.570 -0.154 0.000 3.861 176 I HA 0.227 4.396 4.170 -0.002 0.000 0.329 176 I C 0.372 176.476 176.117 -0.020 0.000 1.321 176 I CA -0.149 61.112 61.300 -0.065 0.000 1.126 176 I CB 0.035 38.008 38.000 -0.044 0.000 1.018 176 I HN -0.262 nan 8.210 nan 0.000 0.407 177 E N 2.453 122.634 120.200 -0.032 0.000 2.452 177 E HA 0.060 4.409 4.350 -0.002 0.000 0.293 177 E C -0.763 175.901 176.600 0.107 0.000 1.535 177 E CA 0.017 56.466 56.400 0.082 0.000 1.816 177 E CB -0.439 29.371 29.700 0.184 0.000 1.494 177 E HN 0.499 nan 8.360 nan 0.000 0.464 178 H N -0.674 118.399 119.070 0.004 0.000 2.623 178 H HA 0.369 4.924 4.556 -0.002 0.000 0.299 178 H C 1.050 176.424 175.328 0.077 0.000 1.052 178 H CA 0.447 56.495 56.048 -0.001 0.000 1.231 178 H CB 0.636 30.336 29.762 -0.103 0.000 1.389 178 H HN 0.368 nan 8.280 nan 0.000 0.469 179 G N 3.268 111.956 108.800 -0.187 0.000 2.153 179 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.252 179 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.252 179 G C 0.657 175.658 174.900 0.167 0.000 0.994 179 G CA 0.483 45.567 45.100 -0.026 0.000 0.698 179 G HN 1.033 nan 8.290 nan 0.000 0.521 180 G N -1.258 107.643 108.800 0.168 0.000 2.630 180 G HA2 0.542 4.501 3.960 -0.002 0.000 0.223 180 G HA3 0.542 4.501 3.960 -0.002 0.000 0.223 180 G C 1.310 176.334 174.900 0.207 0.000 1.434 180 G CA 0.515 45.714 45.100 0.165 0.000 1.057 180 G HN 0.654 nan 8.290 nan 0.000 0.570 181 V N -0.328 119.711 119.914 0.209 0.000 2.287 181 V HA -0.156 3.963 4.120 -0.002 0.000 0.248 181 V C 2.304 178.548 176.094 0.251 0.000 1.053 181 V CA 2.253 64.657 62.300 0.174 0.000 1.027 181 V CB -0.840 31.047 31.823 0.107 0.000 0.646 181 V HN 0.519 nan 8.190 nan 0.000 0.447 182 F N 1.082 121.208 119.950 0.293 0.000 2.051 182 F HA -0.197 4.329 4.527 -0.002 0.000 0.296 182 F C 2.536 178.508 175.800 0.287 0.000 1.122 182 F CA 2.323 60.538 58.000 0.358 0.000 1.201 182 F CB -0.263 39.076 39.000 0.565 0.000 0.978 182 F HN 0.156 nan 8.300 nan 0.000 0.472 183 E N -0.705 119.766 120.200 0.452 0.000 2.077 183 E HA -0.175 4.174 4.350 -0.002 0.000 0.193 183 E C 2.087 178.778 176.600 0.151 0.000 0.989 183 E CA 1.774 58.355 56.400 0.302 0.000 0.800 183 E CB -0.341 29.580 29.700 0.368 0.000 0.746 183 E HN 0.416 nan 8.360 nan 0.000 0.452 184 T N 0.501 115.160 114.554 0.174 0.000 2.821 184 T HA -0.097 4.252 4.350 -0.002 0.000 0.267 184 T C 2.117 176.861 174.700 0.074 0.000 1.046 184 T CA 1.147 63.337 62.100 0.151 0.000 1.139 184 T CB -0.097 68.911 68.868 0.233 0.000 0.871 184 T HN 0.027 nan 8.240 nan 0.000 0.454 185 S N 1.253 116.971 115.700 0.031 0.000 2.368 185 S HA 0.081 4.550 4.470 -0.002 0.000 0.224 185 S C 2.020 176.589 174.600 -0.052 0.000 1.029 185 S CA 0.727 58.915 58.200 -0.021 0.000 0.988 185 S CB -0.427 62.744 63.200 -0.048 0.000 0.838 185 S HN 0.338 nan 8.310 nan 0.000 0.462 186 L N 0.892 122.059 121.223 -0.093 0.000 2.046 186 L HA -0.116 4.223 4.340 -0.002 0.000 0.208 186 L C 2.546 179.392 176.870 -0.040 0.000 1.077 186 L CA 0.946 55.730 54.840 -0.094 0.000 0.747 186 L CB -0.393 41.597 42.059 -0.114 0.000 0.896 186 L HN 0.335 nan 8.230 nan 0.000 0.432 187 M N -0.788 118.822 119.600 0.016 0.000 2.175 187 M HA -0.178 4.301 4.480 -0.002 0.000 0.264 187 M C 2.314 178.630 176.300 0.026 0.000 1.063 187 M CA 1.635 56.972 55.300 0.061 0.000 1.119 187 M CB -0.817 31.828 32.600 0.075 0.000 1.377 187 M HN 0.269 nan 8.290 nan 0.000 0.415 188 L N -0.534 120.696 121.223 0.011 0.000 2.141 188 L HA -0.150 4.189 4.340 -0.002 0.000 0.209 188 L C 2.587 179.434 176.870 -0.037 0.000 1.094 188 L CA 1.034 55.875 54.840 0.001 0.000 0.763 188 L CB -0.710 41.353 42.059 0.006 0.000 0.908 188 L HN 0.250 nan 8.230 nan 0.000 0.437 189 A N -0.540 122.241 122.820 -0.065 0.000 1.935 189 A HA 0.012 4.331 4.320 -0.002 0.000 0.214 189 A C 2.134 179.616 177.584 -0.170 0.000 1.178 189 A CA 0.872 52.852 52.037 -0.095 0.000 0.640 189 A CB -0.175 18.773 19.000 -0.088 0.000 0.825 189 A HN 0.331 nan 8.150 nan 0.000 0.447 190 L N -2.909 118.161 121.223 -0.255 0.000 2.286 190 L HA 0.126 4.465 4.340 -0.002 0.000 0.203 190 L C 0.063 176.416 176.870 -0.861 0.000 1.068 190 L CA 0.587 55.073 54.840 -0.590 0.000 0.811 190 L CB 0.169 41.802 42.059 -0.709 0.000 0.989 190 L HN 0.418 nan 8.230 nan 0.000 0.467 191 Y N -0.681 119.604 120.300 -0.025 0.000 2.490 191 Y HA 0.259 4.808 4.550 -0.002 0.000 0.346 191 Y C -1.756 174.132 175.900 -0.020 0.000 1.023 191 Y CA -2.454 55.632 58.100 -0.025 0.000 1.142 191 Y CB -0.136 38.303 38.460 -0.034 0.000 1.126 191 Y HN -0.077 nan 8.280 nan 0.000 0.647 192 P HA -0.186 nan 4.420 nan 0.000 0.217 192 P C 0.527 177.859 177.300 0.053 0.000 1.148 192 P CA 1.637 64.762 63.100 0.042 0.000 0.828 192 P CB 0.601 32.309 31.700 0.012 0.000 0.783 193 D N -0.387 120.050 120.400 0.061 0.000 2.310 193 D HA -0.030 4.609 4.640 -0.002 0.000 0.212 193 D C 1.727 178.051 176.300 0.040 0.000 0.965 193 D CA 0.690 54.718 54.000 0.046 0.000 0.879 193 D CB -0.445 40.381 40.800 0.043 0.000 0.921 193 D HN 0.291 nan 8.370 nan 0.000 0.510 194 L N 0.001 121.256 121.223 0.053 0.000 2.628 194 L HA 0.155 4.494 4.340 -0.002 0.000 0.229 194 L C -0.125 176.753 176.870 0.012 0.000 1.137 194 L CA -0.042 54.809 54.840 0.019 0.000 0.909 194 L CB 0.629 42.688 42.059 0.001 0.000 1.137 194 L HN -0.236 nan 8.230 nan 0.000 0.470 195 V N -0.855 119.082 119.914 0.037 0.000 2.709 195 V HA 0.334 4.453 4.120 -0.002 0.000 0.308 195 V C -1.052 175.085 176.094 0.072 0.000 1.062 195 V CA -0.656 61.675 62.300 0.052 0.000 0.901 195 V CB 2.606 34.474 31.823 0.074 0.000 1.003 195 V HN -0.083 nan 8.190 nan 0.000 0.425 196 D N 3.422 123.884 120.400 0.104 0.000 2.404 196 D HA 0.259 4.898 4.640 -0.002 0.000 0.267 196 D C 0.609 176.988 176.300 0.132 0.000 1.194 196 D CA -0.467 53.592 54.000 0.098 0.000 0.910 196 D CB 1.566 42.417 40.800 0.084 0.000 1.090 196 D HN 0.324 nan 8.370 nan 0.000 0.511 197 L N 2.498 123.781 121.223 0.100 0.000 2.263 197 L HA -0.115 4.224 4.340 -0.002 0.000 0.216 197 L C 1.405 178.289 176.870 0.023 0.000 1.111 197 L CA 1.577 56.452 54.840 0.057 0.000 0.773 197 L CB -0.061 42.014 42.059 0.026 0.000 0.906 197 L HN 0.343 nan 8.230 nan 0.000 0.439 198 D N -0.801 119.623 120.400 0.040 0.000 2.264 198 D HA -0.137 4.502 4.640 -0.002 0.000 0.208 198 D C 1.968 178.295 176.300 0.045 0.000 0.966 198 D CA 0.798 54.816 54.000 0.030 0.000 0.864 198 D CB 0.009 40.828 40.800 0.033 0.000 0.933 198 D HN 0.416 nan 8.370 nan 0.000 0.499 199 R N 0.264 120.813 120.500 0.083 0.000 2.310 199 R HA 0.112 4.451 4.340 -0.002 0.000 0.202 199 R C 0.403 176.769 176.300 0.110 0.000 0.933 199 R CA -0.141 56.033 56.100 0.125 0.000 1.054 199 R CB 0.556 30.962 30.300 0.177 0.000 0.985 199 R HN -0.051 nan 8.270 nan 0.000 0.489 200 V N 2.147 122.056 119.914 -0.009 0.000 2.557 200 V HA -0.051 4.068 4.120 -0.002 0.000 0.301 200 V C 0.395 176.426 176.094 -0.105 0.000 1.026 200 V CA 0.434 62.618 62.300 -0.193 0.000 1.137 200 V CB 1.224 32.837 31.823 -0.351 0.000 0.917 200 V HN -0.057 nan 8.190 nan 0.000 0.484 201 V N 5.014 124.865 119.914 -0.106 0.000 2.320 201 V HA 0.169 4.288 4.120 -0.002 0.000 0.265 201 V C 0.229 176.287 176.094 -0.059 0.000 1.048 201 V CA -0.566 61.695 62.300 -0.065 0.000 0.865 201 V CB 1.131 32.882 31.823 -0.119 0.000 1.043 201 V HN 0.947 nan 8.190 nan 0.000 0.474 202 D N 4.367 124.719 120.400 -0.081 0.000 2.424 202 D HA 0.353 4.992 4.640 -0.002 0.000 0.244 202 D C -0.196 176.074 176.300 -0.050 0.000 1.134 202 D CA 0.646 54.567 54.000 -0.132 0.000 0.881 202 D CB 0.361 41.105 40.800 -0.092 0.000 1.191 202 D HN 0.882 nan 8.370 nan 0.000 0.445 203 H N -0.310 118.726 119.070 -0.056 0.000 3.037 203 H HA 0.554 5.109 4.556 -0.002 0.000 0.336 203 H C -2.916 172.381 175.328 -0.053 0.000 1.323 203 H CA -1.858 54.159 56.048 -0.052 0.000 1.159 203 H CB -0.032 29.699 29.762 -0.053 0.000 1.882 203 H HN 0.113 nan 8.280 nan 0.000 0.535 204 P HA 0.196 nan 4.420 nan 0.000 0.269 204 P C -2.539 174.835 177.300 0.124 0.000 1.209 204 P CA -1.035 62.099 63.100 0.057 0.000 0.776 204 P CB -0.052 31.657 31.700 0.016 0.000 0.876 205 P HA 0.043 nan 4.420 nan 0.000 0.264 205 P C -0.420 176.861 177.300 -0.031 0.000 1.193 205 P CA 0.391 63.495 63.100 0.007 0.000 0.763 205 P CB 0.168 31.835 31.700 -0.055 0.000 0.810 206 A N 3.612 126.414 122.820 -0.030 0.000 2.531 206 A HA 0.444 4.763 4.320 -0.002 0.000 0.236 206 A C 0.608 177.987 177.584 -0.342 0.000 1.062 206 A CA 0.581 52.478 52.037 -0.233 0.000 0.760 206 A CB -0.430 18.462 19.000 -0.181 0.000 0.995 206 A HN 0.600 nan 8.150 nan 0.000 0.501 207 T N -0.681 113.507 114.554 -0.611 0.000 2.909 207 T HA 0.784 5.133 4.350 -0.002 0.000 0.299 207 T C -0.732 173.494 174.700 -0.791 0.000 1.073 207 T CA -0.561 61.260 62.100 -0.465 0.000 0.999 207 T CB 1.016 69.737 68.868 -0.246 0.000 1.098 207 T HN 0.463 nan 8.240 nan 0.000 0.477 208 F N 0.705 120.581 119.950 -0.124 0.000 2.643 208 F HA 0.726 5.252 4.527 -0.001 0.000 0.314 208 F C -2.092 173.582 175.800 -0.209 0.000 1.096 208 F CA -1.947 55.949 58.000 -0.174 0.000 0.953 208 F CB 0.991 39.877 39.000 -0.189 0.000 1.345 208 F HN 0.538 nan 8.300 nan 0.000 0.468 209 P HA 0.274 nan 4.420 nan 0.000 0.275 209 P C -2.559 174.588 177.300 -0.256 0.000 1.266 209 P CA -1.438 61.505 63.100 -0.262 0.000 0.793 209 P CB 0.263 31.628 31.700 -0.558 0.000 1.074 210 P HA 0.100 nan 4.420 nan 0.000 0.271 210 P C -0.847 176.523 177.300 0.117 0.000 1.535 210 P CA 0.492 63.608 63.100 0.027 0.000 0.820 210 P CB -0.911 30.850 31.700 0.102 0.000 1.606 211 Y N -3.967 116.344 120.300 0.018 0.000 2.725 211 Y HA 0.656 5.205 4.550 -0.002 0.000 0.333 211 Y C -1.278 174.604 175.900 -0.031 0.000 1.242 211 Y CA -1.568 56.536 58.100 0.006 0.000 1.059 211 Y CB 0.678 39.147 38.460 0.014 0.000 1.306 211 Y HN -0.325 nan 8.280 nan 0.000 0.454 212 D N 0.705 121.217 120.400 0.187 0.000 2.457 212 D HA 0.611 5.250 4.640 -0.002 0.000 0.240 212 D C -1.342 174.953 176.300 -0.009 0.000 1.041 212 D CA -0.468 53.508 54.000 -0.040 0.000 0.861 212 D CB 3.199 43.934 40.800 -0.109 0.000 1.394 212 D HN 0.435 nan 8.370 nan 0.000 0.473 213 V N 1.983 121.738 119.914 -0.264 0.000 2.604 213 V HA 0.518 4.637 4.120 -0.002 0.000 0.305 213 V C -0.917 174.867 176.094 -0.515 0.000 1.043 213 V CA -0.644 61.542 62.300 -0.190 0.000 0.888 213 V CB 1.420 33.226 31.823 -0.029 0.000 0.995 213 V HN 0.383 nan 8.190 nan 0.000 0.429 214 F N 2.809 122.787 119.950 0.047 0.000 2.556 214 F HA 0.662 5.188 4.527 -0.001 0.000 0.314 214 F C -1.887 173.925 175.800 0.021 0.000 1.106 214 F CA -2.057 55.961 58.000 0.030 0.000 0.911 214 F CB 1.196 40.219 39.000 0.039 0.000 1.190 214 F HN 0.352 nan 8.300 nan 0.000 0.448 215 P HA 0.112 nan 4.420 nan 0.000 0.266 215 P C -0.653 176.661 177.300 0.024 0.000 1.195 215 P CA -0.352 62.835 63.100 0.145 0.000 0.768 215 P CB 0.654 32.397 31.700 0.070 0.000 0.838 216 V N 2.528 122.442 119.914 -0.001 0.000 2.617 216 V HA -0.040 4.079 4.120 -0.002 0.000 0.304 216 V C 0.112 176.075 176.094 -0.218 0.000 1.040 216 V CA 0.105 62.305 62.300 -0.168 0.000 1.149 216 V CB 0.238 31.993 31.823 -0.113 0.000 0.914 216 V HN 0.549 nan 8.190 nan 0.000 0.487 217 D N 8.153 128.432 120.400 -0.202 0.000 2.380 217 D HA 0.363 5.002 4.640 -0.002 0.000 0.230 217 D C -1.586 174.578 176.300 -0.226 0.000 1.154 217 D CA -2.214 51.682 54.000 -0.173 0.000 0.859 217 D CB 1.798 42.543 40.800 -0.091 0.000 1.045 217 D HN 0.371 nan 8.370 nan 0.000 0.495 218 P HA -0.156 nan 4.420 nan 0.000 0.217 218 P C 0.970 178.229 177.300 -0.069 0.000 1.148 218 P CA 1.297 64.212 63.100 -0.309 0.000 0.828 218 P CB 0.225 31.775 31.700 -0.251 0.000 0.783 219 A N 0.020 122.801 122.820 -0.065 0.000 2.019 219 A HA -0.185 4.134 4.320 -0.002 0.000 0.219 219 A C 1.979 179.555 177.584 -0.013 0.000 1.164 219 A CA 1.182 53.202 52.037 -0.029 0.000 0.644 219 A CB -0.858 18.121 19.000 -0.034 0.000 0.805 219 A HN 0.193 nan 8.150 nan 0.000 0.449 220 R N -0.500 120.003 120.500 0.005 0.000 2.313 220 R HA 0.072 4.411 4.340 -0.002 0.000 0.199 220 R C -0.390 175.979 176.300 0.116 0.000 0.958 220 R CA 0.470 56.595 56.100 0.041 0.000 1.047 220 R CB -0.167 30.187 30.300 0.090 0.000 0.955 220 R HN 0.287 nan 8.270 nan 0.000 0.481 221 T N 2.260 116.898 114.554 0.140 0.000 2.823 221 T HA 0.313 4.662 4.350 -0.002 0.000 0.279 221 T C -2.524 172.234 174.700 0.095 0.000 0.998 221 T CA -1.707 60.518 62.100 0.207 0.000 0.994 221 T CB 2.262 71.370 68.868 0.400 0.000 0.960 221 T HN -0.176 nan 8.240 nan 0.000 0.448 222 P HA 0.130 nan 4.420 nan 0.000 0.264 222 P C 0.618 177.913 177.300 -0.007 0.000 1.183 222 P CA -0.057 62.932 63.100 -0.186 0.000 0.763 222 P CB 0.387 31.725 31.700 -0.603 0.000 0.807 223 A N 6.426 129.246 122.820 0.001 0.000 1.915 223 A HA -0.196 4.123 4.320 -0.002 0.000 0.220 223 A C -0.334 177.367 177.584 0.195 0.000 1.198 223 A CA 2.012 54.112 52.037 0.105 0.000 0.647 223 A CB -2.491 16.548 19.000 0.065 0.000 0.825 223 A HN 0.527 nan 8.150 nan 0.000 0.456 224 P HA 0.088 nan 4.420 nan 0.000 0.222 224 P C 1.116 178.483 177.300 0.112 0.000 1.147 224 P CA 1.695 64.765 63.100 -0.051 0.000 0.790 224 P CB -0.065 31.501 31.700 -0.224 0.000 0.780 225 G N -2.003 106.847 108.800 0.084 0.000 2.232 225 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.226 225 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.226 225 G C 0.459 175.305 174.900 -0.091 0.000 0.996 225 G CA 0.234 45.196 45.100 -0.230 0.000 0.626 225 G HN 0.537 nan 8.290 nan 0.000 0.509 226 T N -0.429 114.148 114.554 0.039 0.000 2.882 226 T HA 0.684 5.033 4.350 -0.002 0.000 0.287 226 T C 1.409 176.229 174.700 0.201 0.000 1.014 226 T CA -0.133 62.051 62.100 0.141 0.000 1.049 226 T CB 1.737 70.747 68.868 0.236 0.000 1.001 226 T HN 0.288 nan 8.240 nan 0.000 0.525 227 L N 0.866 122.222 121.223 0.223 0.000 2.616 227 L HA 0.270 4.609 4.340 -0.002 0.000 0.229 227 L C 0.824 177.843 176.870 0.250 0.000 1.110 227 L CA -0.211 54.753 54.840 0.208 0.000 0.884 227 L CB -0.015 42.143 42.059 0.164 0.000 1.115 227 L HN 0.965 nan 8.230 nan 0.000 0.481 228 S N -2.419 113.417 115.700 0.227 0.000 2.543 228 S HA 0.293 4.762 4.470 -0.002 0.000 0.274 228 S C -0.673 173.834 174.600 -0.155 0.000 1.149 228 S CA -0.678 57.544 58.200 0.037 0.000 0.866 228 S CB 1.879 65.092 63.200 0.021 0.000 1.111 228 S HN -0.064 nan 8.310 nan 0.000 0.457 229 S N 0.609 116.097 115.700 -0.355 0.000 2.548 229 S HA 0.552 5.021 4.470 -0.002 0.000 0.277 229 S C 0.943 175.446 174.600 -0.162 0.000 1.315 229 S CA -0.029 57.962 58.200 -0.350 0.000 1.050 229 S CB 0.483 63.460 63.200 -0.371 0.000 0.918 229 S HN 1.470 nan 8.310 nan 0.000 0.497 230 A N 4.522 127.232 122.820 -0.183 0.000 2.423 230 A HA 0.251 4.570 4.320 -0.002 0.000 0.246 230 A C 1.735 179.238 177.584 -0.135 0.000 1.278 230 A CA -0.060 51.907 52.037 -0.116 0.000 0.903 230 A CB -0.286 18.650 19.000 -0.108 0.000 0.997 230 A HN 0.948 nan 8.150 nan 0.000 0.510 231 K N 0.585 120.895 120.400 -0.150 0.000 2.127 231 K HA -0.203 4.116 4.320 -0.002 0.000 0.208 231 K C 1.661 178.215 176.600 -0.076 0.000 1.047 231 K CA 2.109 58.326 56.287 -0.115 0.000 0.927 231 K CB -0.180 32.257 32.500 -0.106 0.000 0.716 231 K HN 0.549 nan 8.250 nan 0.000 0.450 232 T N -2.167 112.348 114.554 -0.066 0.000 3.144 232 T HA 0.365 4.714 4.350 -0.002 0.000 0.249 232 T C 0.456 175.122 174.700 -0.056 0.000 1.089 232 T CA -0.057 62.010 62.100 -0.055 0.000 0.989 232 T CB 0.182 69.017 68.868 -0.055 0.000 0.992 232 T HN 0.253 nan 8.240 nan 0.000 0.540 233 A N 1.837 124.630 122.820 -0.045 0.000 2.483 233 A HA 0.581 4.900 4.320 -0.002 0.000 0.238 233 A C 0.658 178.227 177.584 -0.026 0.000 1.070 233 A CA -0.083 51.938 52.037 -0.027 0.000 0.770 233 A CB 0.014 19.019 19.000 0.009 0.000 1.008 233 A HN 1.038 nan 8.150 nan 0.000 0.497 234 S N 0.567 116.251 115.700 -0.027 0.000 2.565 234 S HA 0.485 4.954 4.470 -0.002 0.000 0.269 234 S C 0.453 175.038 174.600 -0.025 0.000 1.153 234 S CA -0.262 57.924 58.200 -0.023 0.000 0.835 234 S CB 1.281 64.464 63.200 -0.029 0.000 1.122 234 S HN 0.891 nan 8.310 nan 0.000 0.462 235 R N 0.713 121.200 120.500 -0.022 0.000 2.120 235 R HA -0.077 4.262 4.340 -0.002 0.000 0.234 235 R C 1.910 178.192 176.300 -0.031 0.000 1.123 235 R CA 1.873 57.956 56.100 -0.028 0.000 0.975 235 R CB -0.386 29.898 30.300 -0.026 0.000 0.866 235 R HN 0.880 nan 8.270 nan 0.000 0.446 236 E N 0.683 120.868 120.200 -0.026 0.000 2.051 236 E HA -0.217 4.132 4.350 -0.002 0.000 0.192 236 E C 1.616 178.202 176.600 -0.023 0.000 0.991 236 E CA 1.448 57.834 56.400 -0.022 0.000 0.799 236 E CB 0.120 29.809 29.700 -0.019 0.000 0.748 236 E HN 0.325 nan 8.360 nan 0.000 0.449 237 K N -0.396 119.985 120.400 -0.031 0.000 2.147 237 K HA -0.094 4.225 4.320 -0.002 0.000 0.205 237 K C 2.130 178.709 176.600 -0.035 0.000 1.049 237 K CA 0.984 57.250 56.287 -0.034 0.000 0.936 237 K CB -0.214 32.249 32.500 -0.060 0.000 0.722 237 K HN 0.217 nan 8.250 nan 0.000 0.446 238 G N 1.553 110.324 108.800 -0.049 0.000 2.402 238 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.216 238 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.216 238 G C 1.309 176.177 174.900 -0.053 0.000 1.162 238 G CA 0.492 45.551 45.100 -0.068 0.000 0.777 238 G HN 0.162 nan 8.290 nan 0.000 0.539 239 E N 0.084 120.262 120.200 -0.038 0.000 2.110 239 E HA -0.081 4.268 4.350 -0.002 0.000 0.193 239 E C 2.460 179.056 176.600 -0.006 0.000 0.988 239 E CA 0.510 56.893 56.400 -0.028 0.000 0.804 239 E CB -0.389 29.296 29.700 -0.025 0.000 0.745 239 E HN 0.405 nan 8.360 nan 0.000 0.458 240 L N 0.995 122.221 121.223 0.005 0.000 2.005 240 L HA -0.104 4.235 4.340 -0.002 0.000 0.207 240 L C 2.234 179.140 176.870 0.061 0.000 1.072 240 L CA 1.423 56.282 54.840 0.032 0.000 0.744 240 L CB -0.625 41.457 42.059 0.038 0.000 0.895 240 L HN 0.019 nan 8.230 nan 0.000 0.433 241 I N -0.893 119.714 120.570 0.061 0.000 2.151 241 I HA -0.323 3.846 4.170 -0.002 0.000 0.243 241 I C 2.428 178.604 176.117 0.099 0.000 1.080 241 I CA 1.441 62.807 61.300 0.109 0.000 1.339 241 I CB -0.499 37.494 38.000 -0.012 0.000 1.039 241 I HN 0.361 nan 8.210 nan 0.000 0.409 242 L N 1.071 122.311 121.223 0.030 0.000 1.989 242 L HA -0.256 4.083 4.340 -0.002 0.000 0.211 242 L C 2.472 179.360 176.870 0.030 0.000 1.071 242 L CA 2.101 56.951 54.840 0.017 0.000 0.749 242 L CB -0.724 41.318 42.059 -0.028 0.000 0.890 242 L HN 0.189 nan 8.230 nan 0.000 0.431 243 E N -0.807 119.410 120.200 0.029 0.000 2.077 243 E HA -0.161 4.188 4.350 -0.002 0.000 0.193 243 E C 2.070 178.703 176.600 0.055 0.000 0.989 243 E CA 1.745 58.163 56.400 0.029 0.000 0.800 243 E CB -0.440 29.274 29.700 0.025 0.000 0.746 243 E HN 0.356 nan 8.360 nan 0.000 0.452 244 V N -0.209 119.759 119.914 0.090 0.000 2.295 244 V HA -0.339 3.780 4.120 -0.002 0.000 0.246 244 V C 2.570 178.752 176.094 0.147 0.000 1.049 244 V CA 1.817 64.194 62.300 0.128 0.000 1.024 244 V CB -0.583 31.343 31.823 0.171 0.000 0.648 244 V HN 0.454 nan 8.190 nan 0.000 0.447 245 C N -0.688 118.704 119.300 0.154 0.000 2.462 245 C HA -0.100 4.359 4.460 -0.002 0.000 0.278 245 C C 2.753 177.724 174.990 -0.031 0.000 1.253 245 C CA 0.886 59.975 59.018 0.119 0.000 1.713 245 C CB -0.815 27.042 27.740 0.196 0.000 2.049 245 C HN 0.435 nan 8.230 nan 0.000 0.477 246 V N 0.710 120.613 119.914 -0.019 0.000 2.287 246 V HA -0.275 3.844 4.120 -0.002 0.000 0.248 246 V C 2.521 178.585 176.094 -0.051 0.000 1.053 246 V CA 2.396 64.662 62.300 -0.057 0.000 1.027 246 V CB -0.893 30.908 31.823 -0.037 0.000 0.646 246 V HN 0.530 nan 8.190 nan 0.000 0.447 247 Q N 0.778 120.575 119.800 -0.005 0.000 2.020 247 Q HA -0.100 4.239 4.340 -0.002 0.000 0.202 247 Q C 2.216 178.232 176.000 0.028 0.000 0.982 247 Q CA 2.330 58.141 55.803 0.014 0.000 0.838 247 Q CB -1.103 27.658 28.738 0.039 0.000 0.899 247 Q HN 0.551 nan 8.270 nan 0.000 0.423 248 G N 0.417 109.261 108.800 0.074 0.000 2.446 248 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.217 248 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.217 248 G C 1.469 176.391 174.900 0.038 0.000 1.168 248 G CA 1.071 46.289 45.100 0.197 0.000 0.771 248 G HN 0.425 nan 8.290 nan 0.000 0.551 249 I N 1.316 121.656 120.570 -0.383 0.000 2.315 249 I HA -0.118 4.051 4.170 -0.002 0.000 0.248 249 I C 3.278 179.283 176.117 -0.187 0.000 1.117 249 I CA 0.830 61.788 61.300 -0.571 0.000 1.404 249 I CB -0.200 37.411 38.000 -0.649 0.000 1.071 249 I HN 0.241 nan 8.210 nan 0.000 0.419 250 A N 0.682 123.435 122.820 -0.111 0.000 1.902 250 A HA -0.240 4.079 4.320 -0.002 0.000 0.217 250 A C 1.965 179.544 177.584 -0.008 0.000 1.181 250 A CA 2.084 54.092 52.037 -0.048 0.000 0.623 250 A CB -0.569 18.409 19.000 -0.036 0.000 0.818 250 A HN 0.342 nan 8.150 nan 0.000 0.443 251 D N 0.094 120.503 120.400 0.014 0.000 2.097 251 D HA -0.051 4.588 4.640 -0.002 0.000 0.195 251 D C 2.289 178.618 176.300 0.048 0.000 0.989 251 D CA 1.550 55.573 54.000 0.038 0.000 0.827 251 D CB -0.558 40.277 40.800 0.060 0.000 0.966 251 D HN 0.414 nan 8.370 nan 0.000 0.456 252 A N 1.019 123.891 122.820 0.088 0.000 1.883 252 A HA -0.170 4.149 4.320 -0.002 0.000 0.217 252 A C 2.408 180.005 177.584 0.021 0.000 1.186 252 A CA 1.101 53.198 52.037 0.100 0.000 0.624 252 A CB -0.791 18.366 19.000 0.262 0.000 0.822 252 A HN 0.206 nan 8.150 nan 0.000 0.444 253 I N -1.106 119.479 120.570 0.024 0.000 2.226 253 I HA -0.259 3.910 4.170 -0.002 0.000 0.245 253 I C 2.736 178.892 176.117 0.064 0.000 1.100 253 I CA 1.414 62.749 61.300 0.058 0.000 1.374 253 I CB -0.393 37.669 38.000 0.103 0.000 1.057 253 I HN 0.289 nan 8.210 nan 0.000 0.413 254 R N 0.434 120.960 120.500 0.043 0.000 2.120 254 R HA -0.219 4.120 4.340 -0.002 0.000 0.234 254 R C 2.192 178.501 176.300 0.014 0.000 1.123 254 R CA 1.426 57.550 56.100 0.040 0.000 0.975 254 R CB -0.241 30.073 30.300 0.023 0.000 0.866 254 R HN 0.296 nan 8.270 nan 0.000 0.446 255 E N 0.933 121.126 120.200 -0.012 0.000 2.047 255 E HA -0.166 4.183 4.350 -0.002 0.000 0.191 255 E C 1.606 178.148 176.600 -0.097 0.000 0.987 255 E CA 1.349 57.725 56.400 -0.039 0.000 0.799 255 E CB 0.140 29.821 29.700 -0.031 0.000 0.752 255 E HN 0.156 nan 8.360 nan 0.000 0.449 256 E N -0.811 119.269 120.200 -0.199 0.000 2.216 256 E HA -0.039 4.310 4.350 -0.002 0.000 0.192 256 E C -0.104 176.192 176.600 -0.506 0.000 0.988 256 E CA 0.491 56.633 56.400 -0.430 0.000 0.834 256 E CB 0.130 29.417 29.700 -0.690 0.000 0.772 256 E HN 0.236 nan 8.360 nan 0.000 0.479 257 F N 1.807 121.742 119.950 -0.024 0.000 2.531 257 F HA 0.301 4.827 4.527 -0.002 0.000 0.333 257 F C -2.123 173.657 175.800 -0.034 0.000 1.292 257 F CA -2.979 54.999 58.000 -0.037 0.000 1.184 257 F CB 0.930 39.900 39.000 -0.050 0.000 1.426 257 F HN -0.184 nan 8.300 nan 0.000 0.559 258 P HA 0.350 nan 4.420 nan 0.000 0.278 258 P C -2.298 175.032 177.300 0.050 0.000 1.258 258 P CA -1.198 61.939 63.100 0.061 0.000 0.811 258 P CB 0.708 32.425 31.700 0.028 0.000 1.063 259 P HA 0.000 nan 4.420 nan 0.000 0.216 259 P CA 0.000 63.105 63.100 0.009 0.000 0.800 259 P CB 0.000 31.701 31.700 0.002 0.000 0.726