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 1pwx_1_B DATA FIRST_RESID 2 DATA SEQUENCE STAIVTNVKH FGGMGSALRL SEAGHTVACH DESFKQKDEL EAFAETYPQL DATA SEQUENCE KPMSEQEPAE LIEAVTSAYG QVDVLVSNDI FAPEFQPIDK YAVEDYRGAV DATA SEQUENCE EALQIRPFAL VNAVASQMKK RKSGHIIFIT SATPFGPWKE LSTYTSARAG DATA SEQUENCE ACTLANALSK ELGEYNIPVF AIGPNYLHSE DSPYFYPTEP WKTNPEHVAH DATA SEQUENCE VKKVTALQRL GTQKELGELV AFLASGSCDY LTGQVFWLAG GFPMIERWPG DATA SEQUENCE MP 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.629 174.600 0.048 0.000 1.055 2 S CA 0.000 58.163 58.200 -0.063 0.000 1.107 2 S CB 0.000 63.239 63.200 0.066 0.000 0.593 3 T N 2.541 117.143 114.554 0.081 0.000 2.809 3 T HA 0.788 5.137 4.350 -0.001 0.000 0.296 3 T C 0.050 174.801 174.700 0.084 0.000 1.015 3 T CA -0.030 62.114 62.100 0.073 0.000 0.954 3 T CB 0.974 69.888 68.868 0.078 0.000 0.950 3 T HN 1.061 nan 8.240 nan 0.000 0.450 4 A N 3.732 126.591 122.820 0.065 0.000 2.309 4 A HA 0.988 5.307 4.320 -0.001 0.000 0.317 4 A C -0.689 176.911 177.584 0.027 0.000 1.134 4 A CA -0.897 51.164 52.037 0.040 0.000 0.866 4 A CB 0.984 19.980 19.000 -0.006 0.000 1.329 4 A HN 0.808 nan 8.150 nan 0.000 0.477 5 I N -0.547 120.042 120.570 0.032 0.000 2.828 5 I HA 0.575 4.744 4.170 -0.001 0.000 0.302 5 I C -1.353 174.786 176.117 0.037 0.000 1.101 5 I CA -0.953 60.372 61.300 0.043 0.000 1.031 5 I CB 2.391 40.425 38.000 0.056 0.000 1.231 5 I HN 0.274 nan 8.210 nan 0.000 0.427 6 V N 2.460 122.403 119.914 0.048 0.000 2.624 6 V HA 0.243 4.362 4.120 -0.001 0.000 0.294 6 V C -0.094 176.042 176.094 0.069 0.000 1.077 6 V CA -0.556 61.768 62.300 0.040 0.000 0.905 6 V CB 2.191 34.019 31.823 0.008 0.000 1.025 6 V HN 0.934 nan 8.190 nan 0.000 0.440 7 T N 1.366 115.981 114.554 0.102 0.000 2.899 7 T HA 0.373 4.723 4.350 -0.001 0.000 0.284 7 T C 0.502 175.202 174.700 -0.001 0.000 1.004 7 T CA -0.492 61.719 62.100 0.184 0.000 1.043 7 T CB 0.628 69.711 68.868 0.358 0.000 1.013 7 T HN 0.678 nan 8.240 nan 0.000 0.518 8 N N 0.040 118.597 118.700 -0.237 0.000 2.705 8 N HA -0.157 4.583 4.740 -0.001 0.000 0.255 8 N C 0.946 176.355 175.510 -0.170 0.000 1.008 8 N CA 0.692 53.593 53.050 -0.249 0.000 0.742 8 N CB -1.315 37.129 38.487 -0.072 0.000 0.906 8 N HN 0.629 nan 8.380 nan 0.000 0.541 9 V N 0.089 119.861 119.914 -0.235 0.000 2.453 9 V HA -0.257 3.862 4.120 -0.001 0.000 0.252 9 V C 2.070 178.102 176.094 -0.104 0.000 1.068 9 V CA 2.122 64.344 62.300 -0.130 0.000 1.070 9 V CB -0.086 31.673 31.823 -0.106 0.000 0.664 9 V HN 0.440 nan 8.190 nan 0.000 0.461 10 K N -1.445 118.806 120.400 -0.248 0.000 2.366 10 K HA 0.045 4.364 4.320 -0.001 0.000 0.198 10 K C 0.528 176.884 176.600 -0.406 0.000 1.044 10 K CA 0.386 56.496 56.287 -0.295 0.000 0.973 10 K CB -0.022 32.209 32.500 -0.449 0.000 0.767 10 K HN 0.617 nan 8.250 nan 0.000 0.475 11 H N -1.484 117.603 119.070 0.028 0.000 2.812 11 H HA 0.085 4.640 4.556 -0.001 0.000 0.355 11 H C 0.572 176.024 175.328 0.206 0.000 1.207 11 H CA -1.017 55.093 56.048 0.103 0.000 1.217 11 H CB 0.840 30.625 29.762 0.039 0.000 1.874 11 H HN -0.204 nan 8.280 nan 0.000 0.581 12 F N 1.001 121.066 119.950 0.192 0.000 2.478 12 F HA -0.342 4.184 4.527 -0.001 0.000 0.218 12 F C 0.999 176.904 175.800 0.175 0.000 1.459 12 F CA 2.174 60.292 58.000 0.197 0.000 2.000 12 F CB -1.294 37.830 39.000 0.206 0.000 0.456 12 F HN 0.727 nan 8.300 nan 0.000 0.231 13 G N -0.027 108.761 108.800 -0.020 0.000 4.943 13 G HA2 0.535 4.494 3.960 -0.001 0.000 0.315 13 G HA3 0.535 4.494 3.960 -0.001 0.000 0.315 13 G C 0.536 175.389 174.900 -0.078 0.000 1.437 13 G CA 0.408 45.419 45.100 -0.147 0.000 1.027 13 G HN 1.091 nan 8.290 nan 0.000 0.567 14 G N 0.642 109.437 108.800 -0.008 0.000 2.727 14 G HA2 0.072 4.031 3.960 -0.001 0.000 0.203 14 G HA3 0.072 4.031 3.960 -0.001 0.000 0.203 14 G C 1.593 176.473 174.900 -0.033 0.000 1.117 14 G CA 0.149 45.237 45.100 -0.021 0.000 0.817 14 G HN 0.319 nan 8.290 nan 0.000 0.553 15 M N 1.542 121.121 119.600 -0.035 0.000 2.319 15 M HA 0.117 4.596 4.480 -0.001 0.000 0.265 15 M C 2.577 178.841 176.300 -0.060 0.000 1.068 15 M CA 1.106 56.362 55.300 -0.073 0.000 1.118 15 M CB -0.859 31.694 32.600 -0.078 0.000 1.395 15 M HN 0.265 nan 8.290 nan 0.000 0.435 16 G N -0.598 108.178 108.800 -0.040 0.000 2.426 16 G HA2 -0.068 3.891 3.960 -0.001 0.000 0.214 16 G HA3 -0.068 3.891 3.960 -0.001 0.000 0.214 16 G C 1.704 176.573 174.900 -0.051 0.000 1.156 16 G CA 0.576 45.654 45.100 -0.036 0.000 0.802 16 G HN 0.412 nan 8.290 nan 0.000 0.534 17 S N 1.256 116.919 115.700 -0.061 0.000 2.336 17 S HA 0.047 4.516 4.470 -0.001 0.000 0.214 17 S C 2.853 177.408 174.600 -0.075 0.000 1.032 17 S CA 1.177 59.333 58.200 -0.074 0.000 1.001 17 S CB -0.716 62.442 63.200 -0.072 0.000 0.953 17 S HN 0.549 nan 8.310 nan 0.000 0.430 18 A N 1.548 124.332 122.820 -0.061 0.000 1.881 18 A HA -0.195 4.124 4.320 -0.001 0.000 0.219 18 A C 2.113 179.664 177.584 -0.055 0.000 1.215 18 A CA 2.010 54.015 52.037 -0.054 0.000 0.648 18 A CB -1.122 17.859 19.000 -0.032 0.000 0.832 18 A HN 0.384 nan 8.150 nan 0.000 0.455 19 L N -0.954 120.236 121.223 -0.055 0.000 2.141 19 L HA -0.075 4.265 4.340 -0.001 0.000 0.209 19 L C 2.554 179.409 176.870 -0.025 0.000 1.094 19 L CA 1.877 56.696 54.840 -0.035 0.000 0.763 19 L CB -0.664 41.374 42.059 -0.034 0.000 0.908 19 L HN 0.453 nan 8.230 nan 0.000 0.437 20 R N -0.018 120.458 120.500 -0.040 0.000 2.092 20 R HA -0.115 4.224 4.340 -0.001 0.000 0.231 20 R C 1.997 178.264 176.300 -0.055 0.000 1.119 20 R CA 1.491 57.569 56.100 -0.036 0.000 0.970 20 R CB -0.898 29.375 30.300 -0.045 0.000 0.864 20 R HN 0.179 nan 8.270 nan 0.000 0.440 21 L N 0.506 121.668 121.223 -0.103 0.000 2.056 21 L HA -0.047 4.293 4.340 -0.001 0.000 0.207 21 L C 2.400 179.235 176.870 -0.058 0.000 1.078 21 L CA 2.290 57.007 54.840 -0.205 0.000 0.749 21 L CB -1.104 40.817 42.059 -0.230 0.000 0.901 21 L HN 0.425 nan 8.230 nan 0.000 0.433 22 S N -1.206 114.490 115.700 -0.007 0.000 2.387 22 S HA -0.173 4.296 4.470 -0.001 0.000 0.226 22 S C 1.843 176.476 174.600 0.056 0.000 1.026 22 S CA 1.109 59.334 58.200 0.041 0.000 0.972 22 S CB -0.310 62.903 63.200 0.022 0.000 0.814 22 S HN 0.527 nan 8.310 nan 0.000 0.477 23 E N 1.075 121.297 120.200 0.038 0.000 2.160 23 E HA -0.045 4.304 4.350 -0.001 0.000 0.195 23 E C 1.702 178.338 176.600 0.060 0.000 0.991 23 E CA 1.053 57.476 56.400 0.038 0.000 0.810 23 E CB -0.280 29.434 29.700 0.024 0.000 0.742 23 E HN 0.698 nan 8.360 nan 0.000 0.466 24 A N 0.159 123.043 122.820 0.107 0.000 2.359 24 A HA 0.319 4.639 4.320 -0.001 0.000 0.240 24 A C 1.483 179.170 177.584 0.171 0.000 1.306 24 A CA 0.586 52.724 52.037 0.169 0.000 0.898 24 A CB -0.683 18.472 19.000 0.259 0.000 0.956 24 A HN 0.306 nan 8.150 nan 0.000 0.497 25 G N -0.670 108.188 108.800 0.097 0.000 2.186 25 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.266 25 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.266 25 G C 0.294 175.193 174.900 -0.002 0.000 0.982 25 G CA 0.679 45.794 45.100 0.025 0.000 0.670 25 G HN 0.782 nan 8.290 nan 0.000 0.533 26 H N 0.031 119.083 119.070 -0.029 0.000 2.660 26 H HA 0.328 4.883 4.556 -0.001 0.000 0.374 26 H C 0.168 175.464 175.328 -0.054 0.000 1.291 26 H CA 0.892 56.917 56.048 -0.038 0.000 1.437 26 H CB 0.596 30.334 29.762 -0.040 0.000 1.509 26 H HN 0.144 nan 8.280 nan 0.000 0.614 27 T N 2.379 116.970 114.554 0.063 0.000 2.753 27 T HA 0.256 4.605 4.350 -0.001 0.000 0.297 27 T C -0.078 174.581 174.700 -0.068 0.000 0.981 27 T CA -0.628 61.434 62.100 -0.063 0.000 0.956 27 T CB 0.190 68.994 68.868 -0.107 0.000 0.936 27 T HN 0.201 nan 8.240 nan 0.000 0.463 28 V N 3.245 123.104 119.914 -0.090 0.000 2.313 28 V HA 0.625 4.745 4.120 -0.001 0.000 0.278 28 V C 0.441 176.481 176.094 -0.091 0.000 1.017 28 V CA -1.125 61.136 62.300 -0.064 0.000 0.823 28 V CB 0.892 32.699 31.823 -0.028 0.000 1.010 28 V HN 1.025 nan 8.190 nan 0.000 0.443 29 A N 4.264 127.037 122.820 -0.079 0.000 2.366 29 A HA 0.566 4.885 4.320 -0.001 0.000 0.272 29 A C -0.035 177.574 177.584 0.043 0.000 1.135 29 A CA -0.211 51.813 52.037 -0.022 0.000 0.804 29 A CB 0.251 19.289 19.000 0.064 0.000 1.064 29 A HN 0.863 nan 8.150 nan 0.000 0.499 30 C N 3.427 122.765 119.300 0.064 0.000 2.301 30 C HA 0.471 4.930 4.460 -0.001 0.000 0.323 30 C C 0.260 175.378 174.990 0.213 0.000 1.265 30 C CA -0.619 58.456 59.018 0.096 0.000 1.503 30 C CB -0.416 27.355 27.740 0.052 0.000 2.195 30 C HN 0.948 nan 8.230 nan 0.000 0.477 31 H N 2.449 121.555 119.070 0.060 0.000 2.502 31 H HA 0.507 5.062 4.556 -0.001 0.000 0.327 31 H C -1.363 173.869 175.328 -0.160 0.000 1.099 31 H CA 0.575 56.648 56.048 0.041 0.000 1.323 31 H CB 1.153 30.922 29.762 0.011 0.000 1.450 31 H HN 0.749 nan 8.280 nan 0.000 0.502 32 D N 2.596 122.521 120.400 -0.792 0.000 2.937 32 D HA 0.125 4.764 4.640 -0.001 0.000 0.215 32 D C 0.720 176.596 176.300 -0.707 0.000 1.274 32 D CA 0.270 53.610 54.000 -1.100 0.000 0.869 32 D CB 1.352 41.130 40.800 -1.704 0.000 1.675 32 D HN 0.781 nan 8.370 nan 0.000 0.538 33 E N 1.217 121.130 120.200 -0.478 0.000 2.160 33 E HA -0.188 4.161 4.350 -0.001 0.000 0.195 33 E C 1.731 178.251 176.600 -0.133 0.000 0.991 33 E CA 1.993 58.292 56.400 -0.168 0.000 0.810 33 E CB -0.739 28.903 29.700 -0.097 0.000 0.742 33 E HN 0.497 nan 8.360 nan 0.000 0.466 34 S N -0.064 115.488 115.700 -0.248 0.000 2.383 34 S HA -0.106 4.364 4.470 -0.001 0.000 0.229 34 S C 1.776 176.397 174.600 0.035 0.000 1.030 34 S CA 1.104 59.230 58.200 -0.123 0.000 1.002 34 S CB -0.904 62.193 63.200 -0.173 0.000 0.829 34 S HN 0.608 nan 8.310 nan 0.000 0.467 35 F N 1.947 121.865 119.950 -0.053 0.000 2.753 35 F HA 0.131 4.657 4.527 -0.001 0.000 0.299 35 F C 2.241 178.044 175.800 0.005 0.000 1.265 35 F CA 0.183 58.161 58.000 -0.035 0.000 1.453 35 F CB -0.211 38.739 39.000 -0.082 0.000 1.118 35 F HN 0.306 nan 8.300 nan 0.000 0.579 36 K N 0.455 120.958 120.400 0.171 0.000 2.211 36 K HA -0.021 4.298 4.320 -0.001 0.000 0.201 36 K C 0.413 177.074 176.600 0.101 0.000 1.052 36 K CA 0.412 56.767 56.287 0.115 0.000 0.973 36 K CB 0.259 32.805 32.500 0.076 0.000 0.766 36 K HN 0.207 nan 8.250 nan 0.000 0.466 37 Q N 0.362 120.229 119.800 0.111 0.000 2.296 37 Q HA 0.147 4.487 4.340 -0.001 0.000 0.257 37 Q C 0.653 176.717 176.000 0.105 0.000 0.942 37 Q CA -0.090 55.769 55.803 0.093 0.000 0.939 37 Q CB 1.750 30.540 28.738 0.085 0.000 1.198 37 Q HN 0.141 nan 8.270 nan 0.000 0.429 38 K N 1.861 122.307 120.400 0.075 0.000 2.211 38 K HA -0.210 4.109 4.320 -0.001 0.000 0.204 38 K C 1.559 178.197 176.600 0.063 0.000 1.047 38 K CA 2.226 58.549 56.287 0.060 0.000 0.935 38 K CB -1.549 30.975 32.500 0.041 0.000 0.728 38 K HN 0.857 nan 8.250 nan 0.000 0.452 39 D N 0.837 121.278 120.400 0.068 0.000 2.178 39 D HA -0.153 4.486 4.640 -0.001 0.000 0.202 39 D C 2.005 178.364 176.300 0.097 0.000 0.974 39 D CA 1.138 55.178 54.000 0.067 0.000 0.841 39 D CB -0.106 40.730 40.800 0.060 0.000 0.953 39 D HN 0.632 nan 8.370 nan 0.000 0.478 40 E N -0.251 120.030 120.200 0.134 0.000 2.012 40 E HA -0.001 4.348 4.350 -0.001 0.000 0.192 40 E C 2.451 179.199 176.600 0.247 0.000 0.977 40 E CA 0.263 56.794 56.400 0.219 0.000 0.832 40 E CB -0.850 29.006 29.700 0.260 0.000 0.790 40 E HN 0.514 nan 8.360 nan 0.000 0.466 41 L N 1.677 123.022 121.223 0.205 0.000 2.123 41 L HA -0.302 4.037 4.340 -0.001 0.000 0.217 41 L C 2.267 179.083 176.870 -0.089 0.000 1.081 41 L CA 1.695 56.434 54.840 -0.170 0.000 0.772 41 L CB -0.125 41.818 42.059 -0.194 0.000 0.890 41 L HN 0.190 nan 8.230 nan 0.000 0.437 42 E N -0.115 120.095 120.200 0.017 0.000 2.017 42 E HA -0.258 4.091 4.350 -0.001 0.000 0.193 42 E C 2.166 178.799 176.600 0.055 0.000 0.997 42 E CA 1.353 57.768 56.400 0.026 0.000 0.804 42 E CB -0.305 29.413 29.700 0.030 0.000 0.757 42 E HN 0.712 nan 8.360 nan 0.000 0.448 43 A N 0.845 123.715 122.820 0.083 0.000 1.978 43 A HA -0.185 4.134 4.320 -0.001 0.000 0.220 43 A C 1.966 179.596 177.584 0.077 0.000 1.170 43 A CA 1.054 53.128 52.037 0.062 0.000 0.636 43 A CB -0.740 18.300 19.000 0.068 0.000 0.810 43 A HN 0.269 nan 8.150 nan 0.000 0.448 44 F N 0.689 120.669 119.950 0.049 0.000 2.084 44 F HA -0.041 4.485 4.527 -0.001 0.000 0.296 44 F C 2.440 178.288 175.800 0.080 0.000 1.111 44 F CA 1.401 59.485 58.000 0.140 0.000 1.224 44 F CB -0.182 38.905 39.000 0.146 0.000 0.991 44 F HN 0.228 nan 8.300 nan 0.000 0.471 45 A N -0.383 122.575 122.820 0.230 0.000 2.248 45 A HA 0.052 4.371 4.320 -0.001 0.000 0.210 45 A C 1.677 179.290 177.584 0.049 0.000 1.174 45 A CA 1.636 53.750 52.037 0.129 0.000 0.750 45 A CB -1.298 17.725 19.000 0.039 0.000 0.780 45 A HN 0.555 nan 8.150 nan 0.000 0.478 46 E N -1.719 118.481 120.200 0.001 0.000 2.207 46 E HA 0.018 4.367 4.350 -0.001 0.000 0.197 46 E C 1.960 178.463 176.600 -0.161 0.000 0.914 46 E CA 0.996 57.361 56.400 -0.058 0.000 0.914 46 E CB -1.141 28.531 29.700 -0.048 0.000 0.893 46 E HN 0.428 nan 8.360 nan 0.000 0.479 47 T N 0.303 114.675 114.554 -0.304 0.000 2.720 47 T HA -0.073 4.277 4.350 -0.001 0.000 0.268 47 T C -0.062 174.175 174.700 -0.772 0.000 1.037 47 T CA 1.579 63.300 62.100 -0.633 0.000 1.144 47 T CB -0.394 67.859 68.868 -1.025 0.000 0.864 47 T HN 0.494 nan 8.240 nan 0.000 0.444 48 Y N 0.651 120.820 120.300 -0.219 0.000 2.805 48 Y HA 0.328 4.877 4.550 -0.001 0.000 0.339 48 Y C -1.980 173.886 175.900 -0.057 0.000 1.012 48 Y CA -2.860 55.149 58.100 -0.151 0.000 1.262 48 Y CB 1.051 39.385 38.460 -0.211 0.000 1.100 48 Y HN 0.032 nan 8.280 nan 0.000 0.559 49 P HA -0.167 nan 4.420 nan 0.000 0.230 49 P C 0.685 178.020 177.300 0.058 0.000 1.158 49 P CA 1.107 64.235 63.100 0.046 0.000 0.769 49 P CB 0.498 32.205 31.700 0.011 0.000 0.807 50 Q N -1.335 118.510 119.800 0.076 0.000 2.425 50 Q HA 0.086 4.425 4.340 -0.001 0.000 0.204 50 Q C 0.429 176.462 176.000 0.054 0.000 0.933 50 Q CA 0.322 56.159 55.803 0.055 0.000 0.939 50 Q CB -0.312 28.458 28.738 0.054 0.000 1.044 50 Q HN 0.207 nan 8.270 nan 0.000 0.513 51 L N 1.059 122.343 121.223 0.101 0.000 2.331 51 L HA 0.442 4.781 4.340 -0.001 0.000 0.268 51 L C -0.063 176.853 176.870 0.078 0.000 1.015 51 L CA -0.457 54.446 54.840 0.105 0.000 0.807 51 L CB 1.490 43.683 42.059 0.223 0.000 1.293 51 L HN -0.144 nan 8.230 nan 0.000 0.451 52 K N 2.277 122.696 120.400 0.032 0.000 2.646 52 K HA 0.374 4.693 4.320 -0.001 0.000 0.210 52 K C -2.644 173.946 176.600 -0.016 0.000 1.020 52 K CA -1.643 54.635 56.287 -0.015 0.000 1.040 52 K CB 1.377 33.767 32.500 -0.184 0.000 1.253 52 K HN 0.264 nan 8.250 nan 0.000 0.532 53 P HA 0.235 nan 4.420 nan 0.000 0.282 53 P C -0.387 176.748 177.300 -0.275 0.000 1.262 53 P CA -0.395 62.448 63.100 -0.429 0.000 0.773 53 P CB 0.792 31.767 31.700 -1.207 0.000 0.879 54 M N 2.389 121.965 119.600 -0.040 0.000 2.300 54 M HA 0.155 4.635 4.480 -0.001 0.000 0.348 54 M C 1.599 177.982 176.300 0.138 0.000 1.151 54 M CA -0.485 54.853 55.300 0.064 0.000 1.046 54 M CB 1.147 33.827 32.600 0.132 0.000 1.647 54 M HN 0.366 nan 8.290 nan 0.000 0.451 55 S N 0.829 116.585 115.700 0.093 0.000 2.436 55 S HA -0.013 4.457 4.470 -0.001 0.000 0.228 55 S C 0.331 175.020 174.600 0.148 0.000 1.014 55 S CA 0.249 58.533 58.200 0.140 0.000 0.950 55 S CB -0.281 62.967 63.200 0.080 0.000 0.784 55 S HN 0.679 nan 8.310 nan 0.000 0.504 56 E N 2.535 122.800 120.200 0.107 0.000 2.905 56 E HA 0.025 4.375 4.350 -0.001 0.000 0.240 56 E C 1.008 177.657 176.600 0.083 0.000 0.990 56 E CA 0.184 56.626 56.400 0.071 0.000 0.954 56 E CB 0.116 29.840 29.700 0.039 0.000 0.908 56 E HN 0.416 nan 8.360 nan 0.000 0.532 57 Q N 1.858 121.695 119.800 0.063 0.000 2.084 57 Q HA 0.010 4.349 4.340 -0.001 0.000 0.194 57 Q C 0.175 176.139 176.000 -0.061 0.000 0.969 57 Q CA 0.787 56.628 55.803 0.064 0.000 0.829 57 Q CB 0.052 28.840 28.738 0.084 0.000 0.904 57 Q HN 0.491 nan 8.270 nan 0.000 0.464 58 E N 1.290 121.465 120.200 -0.042 0.000 2.415 58 E HA -0.004 4.346 4.350 -0.001 0.000 0.262 58 E C -1.632 174.901 176.600 -0.112 0.000 1.038 58 E CA -1.340 55.023 56.400 -0.063 0.000 0.921 58 E CB 0.193 29.876 29.700 -0.028 0.000 0.950 58 E HN -0.034 nan 8.360 nan 0.000 0.438 59 P HA -0.266 nan 4.420 nan 0.000 0.203 59 P C 0.995 178.245 177.300 -0.082 0.000 1.087 59 P CA 2.478 65.509 63.100 -0.115 0.000 0.952 59 P CB 0.018 31.675 31.700 -0.071 0.000 0.758 60 A N 0.130 122.919 122.820 -0.052 0.000 1.903 60 A HA -0.317 4.003 4.320 -0.001 0.000 0.219 60 A C 2.190 179.753 177.584 -0.034 0.000 1.191 60 A CA 2.764 54.778 52.037 -0.038 0.000 0.638 60 A CB -1.692 17.292 19.000 -0.026 0.000 0.823 60 A HN 0.521 nan 8.150 nan 0.000 0.451 61 E N -0.416 119.764 120.200 -0.033 0.000 2.204 61 E HA -0.168 4.181 4.350 -0.001 0.000 0.195 61 E C 1.787 178.373 176.600 -0.024 0.000 0.990 61 E CA 1.281 57.666 56.400 -0.024 0.000 0.821 61 E CB -0.479 29.210 29.700 -0.018 0.000 0.750 61 E HN 0.491 nan 8.360 nan 0.000 0.477 62 L N 0.875 122.072 121.223 -0.043 0.000 2.027 62 L HA -0.091 4.248 4.340 -0.001 0.000 0.206 62 L C 2.113 178.979 176.870 -0.008 0.000 1.074 62 L CA 1.467 56.286 54.840 -0.036 0.000 0.745 62 L CB -0.342 41.652 42.059 -0.108 0.000 0.898 62 L HN 0.095 nan 8.230 nan 0.000 0.433 63 I N 0.866 121.424 120.570 -0.019 0.000 2.208 63 I HA -0.253 3.916 4.170 -0.001 0.000 0.245 63 I C 2.953 179.073 176.117 0.006 0.000 1.097 63 I CA 1.936 63.236 61.300 -0.001 0.000 1.363 63 I CB -1.368 36.624 38.000 -0.013 0.000 1.051 63 I HN 0.468 nan 8.210 nan 0.000 0.413 64 E N 0.668 120.863 120.200 -0.008 0.000 2.077 64 E HA -0.172 4.178 4.350 -0.001 0.000 0.193 64 E C 2.372 178.961 176.600 -0.018 0.000 0.989 64 E CA 1.616 58.008 56.400 -0.014 0.000 0.800 64 E CB -1.190 28.499 29.700 -0.018 0.000 0.746 64 E HN 0.588 nan 8.360 nan 0.000 0.452 65 A N 0.412 123.226 122.820 -0.010 0.000 1.858 65 A HA -0.015 4.305 4.320 -0.001 0.000 0.216 65 A C 2.757 180.322 177.584 -0.032 0.000 1.190 65 A CA 2.206 54.230 52.037 -0.021 0.000 0.617 65 A CB -0.705 18.301 19.000 0.010 0.000 0.827 65 A HN 0.530 nan 8.150 nan 0.000 0.443 66 V N -0.236 119.714 119.914 0.060 0.000 2.261 66 V HA -0.237 3.882 4.120 -0.001 0.000 0.246 66 V C 2.708 178.862 176.094 0.101 0.000 1.047 66 V CA 2.495 64.908 62.300 0.188 0.000 1.015 66 V CB -1.641 30.323 31.823 0.236 0.000 0.642 66 V HN 0.596 nan 8.190 nan 0.000 0.446 67 T N -0.323 114.264 114.554 0.054 0.000 2.607 67 T HA -0.259 4.090 4.350 -0.001 0.000 0.267 67 T C 2.121 176.810 174.700 -0.018 0.000 1.049 67 T CA 2.210 64.328 62.100 0.030 0.000 1.162 67 T CB -0.441 68.435 68.868 0.014 0.000 0.863 67 T HN 0.489 nan 8.240 nan 0.000 0.424 68 S N 0.387 116.055 115.700 -0.052 0.000 2.423 68 S HA 0.059 4.528 4.470 -0.001 0.000 0.231 68 S C 2.137 176.643 174.600 -0.158 0.000 1.014 68 S CA 1.083 59.234 58.200 -0.081 0.000 0.965 68 S CB -0.341 62.818 63.200 -0.070 0.000 0.785 68 S HN 0.517 nan 8.310 nan 0.000 0.495 69 A N -0.662 121.987 122.820 -0.285 0.000 2.044 69 A HA 0.304 4.624 4.320 -0.001 0.000 0.213 69 A C 0.537 177.635 177.584 -0.810 0.000 1.169 69 A CA 0.400 52.075 52.037 -0.603 0.000 0.724 69 A CB -0.154 18.319 19.000 -0.878 0.000 0.840 69 A HN 0.608 nan 8.150 nan 0.000 0.463 70 Y N -0.893 119.411 120.300 0.007 0.000 2.634 70 Y HA 0.449 4.998 4.550 -0.001 0.000 0.292 70 Y C 1.573 177.478 175.900 0.008 0.000 0.996 70 Y CA -0.589 57.517 58.100 0.009 0.000 1.165 70 Y CB 0.094 38.564 38.460 0.016 0.000 1.194 70 Y HN 0.351 nan 8.280 nan 0.000 0.585 71 G N 0.806 109.641 108.800 0.057 0.000 3.718 71 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.224 71 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.224 71 G C 0.504 175.430 174.900 0.043 0.000 1.328 71 G CA 1.345 46.471 45.100 0.043 0.000 0.974 71 G HN 0.541 nan 8.290 nan 0.000 0.579 72 Q N -2.743 117.101 119.800 0.074 0.000 2.721 72 Q HA 0.634 4.973 4.340 -0.001 0.000 0.359 72 Q C -1.704 174.346 176.000 0.083 0.000 0.707 72 Q CA -0.385 55.455 55.803 0.060 0.000 0.900 72 Q CB 1.568 30.331 28.738 0.042 0.000 1.200 72 Q HN 0.828 nan 8.270 nan 0.000 0.504 73 V N 1.819 121.772 119.914 0.066 0.000 2.509 73 V HA 0.216 4.336 4.120 -0.001 0.000 0.289 73 V C -0.638 175.497 176.094 0.069 0.000 1.026 73 V CA -0.483 61.860 62.300 0.072 0.000 0.872 73 V CB 1.423 33.284 31.823 0.064 0.000 1.017 73 V HN 0.814 nan 8.190 nan 0.000 0.436 74 D N 2.311 122.757 120.400 0.077 0.000 2.271 74 D HA 0.091 4.731 4.640 -0.001 0.000 0.206 74 D C 0.339 176.704 176.300 0.109 0.000 0.967 74 D CA 1.120 55.172 54.000 0.087 0.000 0.867 74 D CB 1.596 42.442 40.800 0.077 0.000 0.960 74 D HN 0.343 nan 8.370 nan 0.000 0.509 75 V N 1.391 121.363 119.914 0.096 0.000 2.841 75 V HA 0.294 4.413 4.120 -0.001 0.000 0.310 75 V C -1.105 175.041 176.094 0.087 0.000 1.090 75 V CA -0.934 61.428 62.300 0.104 0.000 0.930 75 V CB 3.018 34.878 31.823 0.061 0.000 1.014 75 V HN -0.076 nan 8.190 nan 0.000 0.425 76 L N 5.580 126.868 121.223 0.108 0.000 2.325 76 L HA 0.730 5.069 4.340 -0.001 0.000 0.281 76 L C -0.637 176.307 176.870 0.123 0.000 1.004 76 L CA -0.038 54.864 54.840 0.104 0.000 0.823 76 L CB 1.832 43.962 42.059 0.117 0.000 1.236 76 L HN 0.439 nan 8.230 nan 0.000 0.415 77 V N 3.852 123.819 119.914 0.089 0.000 2.235 77 V HA 0.265 4.384 4.120 -0.001 0.000 0.266 77 V C 0.626 176.769 176.094 0.082 0.000 1.055 77 V CA -0.400 61.952 62.300 0.087 0.000 0.844 77 V CB 0.629 32.470 31.823 0.030 0.000 1.097 77 V HN 0.854 nan 8.190 nan 0.000 0.453 78 S N 3.736 119.499 115.700 0.105 0.000 3.455 78 S HA 0.049 4.518 4.470 -0.001 0.000 0.288 78 S C 0.515 175.146 174.600 0.052 0.000 1.231 78 S CA -0.310 57.900 58.200 0.016 0.000 1.031 78 S CB -0.858 62.225 63.200 -0.195 0.000 1.570 78 S HN 0.810 nan 8.310 nan 0.000 0.519 79 N N 4.428 123.177 118.700 0.080 0.000 2.448 79 N HA 0.100 4.839 4.740 -0.001 0.000 0.250 79 N C -0.943 174.697 175.510 0.216 0.000 1.136 79 N CA -0.239 52.892 53.050 0.135 0.000 0.953 79 N CB 0.376 38.912 38.487 0.082 0.000 1.251 79 N HN 0.454 nan 8.380 nan 0.000 0.502 80 D N 2.666 123.225 120.400 0.265 0.000 2.175 80 D HA 0.308 4.947 4.640 -0.001 0.000 0.248 80 D C 0.009 176.480 176.300 0.285 0.000 1.047 80 D CA -0.240 53.880 54.000 0.200 0.000 0.883 80 D CB 1.393 42.239 40.800 0.078 0.000 1.180 80 D HN 0.461 nan 8.370 nan 0.000 0.438 81 I N -0.808 119.833 120.570 0.119 0.000 2.892 81 I HA 0.755 4.924 4.170 -0.001 0.000 0.306 81 I C -0.978 175.201 176.117 0.105 0.000 1.078 81 I CA -1.196 60.103 61.300 -0.000 0.000 1.032 81 I CB 1.825 39.538 38.000 -0.478 0.000 1.229 81 I HN 0.223 nan 8.210 nan 0.000 0.435 82 F N 2.280 122.279 119.950 0.082 0.000 2.655 82 F HA 0.632 5.158 4.527 -0.001 0.000 0.324 82 F C -0.588 175.502 175.800 0.482 0.000 1.081 82 F CA -0.802 57.307 58.000 0.181 0.000 1.088 82 F CB 1.187 40.259 39.000 0.120 0.000 1.327 82 F HN 0.943 nan 8.300 nan 0.000 0.522 83 A N 6.958 129.699 122.820 -0.132 0.000 2.524 83 A HA 0.308 4.627 4.320 -0.001 0.000 0.271 83 A C -2.330 175.443 177.584 0.315 0.000 1.097 83 A CA -0.613 51.480 52.037 0.093 0.000 0.791 83 A CB -0.899 18.022 19.000 -0.131 0.000 1.028 83 A HN 0.337 nan 8.150 nan 0.000 0.518 84 P HA 0.173 nan 4.420 nan 0.000 0.247 84 P C -0.683 176.733 177.300 0.194 0.000 1.756 84 P CA 0.062 63.244 63.100 0.138 0.000 1.117 84 P CB 0.099 31.571 31.700 -0.380 0.000 1.869 85 E N 3.049 123.420 120.200 0.285 0.000 2.026 85 E HA 0.186 4.535 4.350 -0.001 0.000 0.253 85 E C 0.131 176.945 176.600 0.356 0.000 1.056 85 E CA -0.733 55.859 56.400 0.319 0.000 0.927 85 E CB -0.121 29.723 29.700 0.240 0.000 1.172 85 E HN 0.351 nan 8.360 nan 0.000 0.445 86 F N 1.951 121.969 119.950 0.113 0.000 2.604 86 F HA -0.199 4.328 4.527 -0.001 0.000 0.326 86 F C 1.149 176.859 175.800 -0.150 0.000 1.070 86 F CA 0.711 58.751 58.000 0.066 0.000 1.303 86 F CB 0.271 39.277 39.000 0.009 0.000 0.974 86 F HN 0.309 nan 8.300 nan 0.000 0.636 87 Q N 1.006 120.716 119.800 -0.149 0.000 2.825 87 Q HA 0.188 4.528 4.340 -0.001 0.000 0.219 87 Q C -2.734 173.056 176.000 -0.350 0.000 0.942 87 Q CA -1.535 53.969 55.803 -0.498 0.000 1.147 87 Q CB 1.830 29.813 28.738 -1.259 0.000 1.723 87 Q HN 0.116 nan 8.270 nan 0.000 0.541 88 P HA 0.024 nan 4.420 nan 0.000 0.266 88 P C 1.177 178.468 177.300 -0.014 0.000 1.193 88 P CA -0.164 62.922 63.100 -0.024 0.000 0.770 88 P CB 0.554 32.247 31.700 -0.012 0.000 0.836 89 I N 3.506 124.131 120.570 0.091 0.000 2.143 89 I HA -0.306 3.863 4.170 -0.001 0.000 0.245 89 I C 1.520 177.708 176.117 0.119 0.000 1.068 89 I CA 2.029 63.424 61.300 0.158 0.000 1.326 89 I CB -0.703 37.349 38.000 0.085 0.000 1.028 89 I HN 0.463 nan 8.210 nan 0.000 0.412 90 D N -0.201 120.232 120.400 0.055 0.000 2.378 90 D HA -0.174 4.466 4.640 -0.001 0.000 0.227 90 D C 1.492 177.810 176.300 0.031 0.000 1.012 90 D CA 0.725 54.751 54.000 0.043 0.000 0.905 90 D CB -0.286 40.529 40.800 0.025 0.000 0.895 90 D HN 0.487 nan 8.370 nan 0.000 0.532 91 K N -1.086 119.314 120.400 -0.000 0.000 2.380 91 K HA 0.098 4.418 4.320 -0.001 0.000 0.198 91 K C 0.600 177.192 176.600 -0.014 0.000 1.070 91 K CA -0.331 55.936 56.287 -0.033 0.000 1.040 91 K CB 0.541 32.986 32.500 -0.092 0.000 0.903 91 K HN 0.072 nan 8.250 nan 0.000 0.549 92 Y N 1.278 121.605 120.300 0.045 0.000 2.701 92 Y HA 0.124 4.673 4.550 -0.001 0.000 0.479 92 Y C 0.702 176.635 175.900 0.056 0.000 1.395 92 Y CA -0.225 57.910 58.100 0.060 0.000 2.112 92 Y CB 0.389 38.883 38.460 0.056 0.000 1.802 92 Y HN -0.009 nan 8.280 nan 0.000 0.674 93 A N -1.284 121.727 122.820 0.318 0.000 2.606 93 A HA 0.461 4.780 4.320 -0.001 0.000 0.293 93 A C -0.035 177.635 177.584 0.144 0.000 1.082 93 A CA -0.592 51.551 52.037 0.177 0.000 0.685 93 A CB 0.619 19.710 19.000 0.152 0.000 1.284 93 A HN 0.393 nan 8.150 nan 0.000 0.408 94 V N 0.685 120.662 119.914 0.105 0.000 2.515 94 V HA -0.093 4.026 4.120 -0.001 0.000 0.250 94 V C 2.945 179.096 176.094 0.095 0.000 1.058 94 V CA 3.107 65.466 62.300 0.099 0.000 1.064 94 V CB -1.043 30.825 31.823 0.074 0.000 0.675 94 V HN 1.119 nan 8.190 nan 0.000 0.461 95 E N -0.333 119.916 120.200 0.081 0.000 2.274 95 E HA -0.252 4.098 4.350 -0.001 0.000 0.194 95 E C 1.735 178.386 176.600 0.084 0.000 0.996 95 E CA 1.302 57.741 56.400 0.065 0.000 0.840 95 E CB -0.469 29.272 29.700 0.068 0.000 0.772 95 E HN 0.690 nan 8.360 nan 0.000 0.491 96 D N -0.927 119.546 120.400 0.122 0.000 2.097 96 D HA -0.099 4.540 4.640 -0.001 0.000 0.197 96 D C 1.764 178.092 176.300 0.047 0.000 0.984 96 D CA 1.362 55.454 54.000 0.153 0.000 0.826 96 D CB -0.431 40.512 40.800 0.239 0.000 0.973 96 D HN 0.535 nan 8.370 nan 0.000 0.460 97 Y N 1.680 121.879 120.300 -0.168 0.000 2.263 97 Y HA -0.050 4.499 4.550 -0.001 0.000 0.292 97 Y C 2.353 178.131 175.900 -0.203 0.000 1.130 97 Y CA 1.222 59.175 58.100 -0.245 0.000 1.179 97 Y CB -0.163 38.165 38.460 -0.220 0.000 0.998 97 Y HN -0.206 nan 8.280 nan 0.000 0.532 98 R N -0.373 120.035 120.500 -0.153 0.000 2.105 98 R HA -0.126 4.213 4.340 -0.001 0.000 0.239 98 R C 2.334 178.494 176.300 -0.233 0.000 1.135 98 R CA 1.420 57.389 56.100 -0.219 0.000 0.967 98 R CB -0.804 29.449 30.300 -0.078 0.000 0.861 98 R HN 0.497 nan 8.270 nan 0.000 0.442 99 G N -0.922 107.792 108.800 -0.143 0.000 2.534 99 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.217 99 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.217 99 G C 1.252 175.879 174.900 -0.454 0.000 1.128 99 G CA 0.562 45.615 45.100 -0.078 0.000 0.784 99 G HN 0.440 nan 8.290 nan 0.000 0.542 100 A N -0.043 122.247 122.820 -0.884 0.000 1.984 100 A HA 0.325 4.644 4.320 -0.001 0.000 0.214 100 A C 2.418 179.540 177.584 -0.771 0.000 1.173 100 A CA 1.022 52.176 52.037 -1.471 0.000 0.673 100 A CB -0.127 18.196 19.000 -1.129 0.000 0.830 100 A HN 0.163 nan 8.150 nan 0.000 0.453 101 V N 0.307 119.850 119.914 -0.618 0.000 2.453 101 V HA -0.183 3.936 4.120 -0.001 0.000 0.247 101 V C 2.517 178.416 176.094 -0.326 0.000 1.048 101 V CA 2.264 64.274 62.300 -0.483 0.000 1.049 101 V CB -0.471 31.013 31.823 -0.565 0.000 0.672 101 V HN 0.732 nan 8.190 nan 0.000 0.457 102 E N 1.086 121.117 120.200 -0.281 0.000 2.152 102 E HA -0.090 4.260 4.350 -0.001 0.000 0.192 102 E C 1.901 178.432 176.600 -0.115 0.000 0.983 102 E CA 1.498 57.800 56.400 -0.163 0.000 0.818 102 E CB -0.231 29.405 29.700 -0.106 0.000 0.758 102 E HN 0.513 nan 8.360 nan 0.000 0.467 103 A N -0.551 122.190 122.820 -0.133 0.000 2.220 103 A HA 0.247 4.566 4.320 -0.001 0.000 0.211 103 A C 1.699 179.243 177.584 -0.067 0.000 1.176 103 A CA 0.236 52.260 52.037 -0.022 0.000 0.834 103 A CB 0.107 19.234 19.000 0.211 0.000 0.868 103 A HN 0.295 nan 8.150 nan 0.000 0.488 104 L N -2.221 118.892 121.223 -0.183 0.000 2.749 104 L HA 0.205 4.544 4.340 -0.001 0.000 0.242 104 L C 2.196 178.972 176.870 -0.157 0.000 1.103 104 L CA 0.283 55.016 54.840 -0.177 0.000 0.906 104 L CB 0.222 42.099 42.059 -0.303 0.000 1.228 104 L HN 0.300 nan 8.230 nan 0.000 0.517 105 Q N -0.425 119.273 119.800 -0.170 0.000 2.644 105 Q HA 0.129 4.468 4.340 -0.001 0.000 0.220 105 Q C 1.942 177.892 176.000 -0.084 0.000 0.866 105 Q CA 0.267 55.996 55.803 -0.124 0.000 0.915 105 Q CB 0.594 29.235 28.738 -0.161 0.000 1.191 105 Q HN 0.191 nan 8.270 nan 0.000 0.641 106 I N 1.252 121.755 120.570 -0.112 0.000 2.252 106 I HA -0.213 3.956 4.170 -0.001 0.000 0.245 106 I C 2.349 178.472 176.117 0.012 0.000 1.102 106 I CA 1.124 62.384 61.300 -0.066 0.000 1.385 106 I CB -0.410 37.527 38.000 -0.104 0.000 1.064 106 I HN 0.069 nan 8.210 nan 0.000 0.414 107 R N 1.903 122.378 120.500 -0.041 0.000 2.094 107 R HA -0.144 4.196 4.340 -0.001 0.000 0.239 107 R C -0.653 175.598 176.300 -0.082 0.000 1.137 107 R CA 2.257 58.330 56.100 -0.044 0.000 0.943 107 R CB -2.099 28.173 30.300 -0.047 0.000 0.850 107 R HN 0.251 nan 8.270 nan 0.000 0.433 108 P HA -0.120 nan 4.420 nan 0.000 0.219 108 P C 1.398 178.558 177.300 -0.233 0.000 1.150 108 P CA 0.928 63.789 63.100 -0.398 0.000 0.814 108 P CB -0.295 30.876 31.700 -0.881 0.000 0.787 109 F N 1.651 121.496 119.950 -0.175 0.000 2.171 109 F HA -0.084 4.442 4.527 -0.001 0.000 0.300 109 F C 2.185 177.971 175.800 -0.023 0.000 1.090 109 F CA 1.443 59.425 58.000 -0.030 0.000 1.293 109 F CB -0.789 38.202 39.000 -0.016 0.000 1.013 109 F HN -0.076 nan 8.300 nan 0.000 0.486 110 A N 1.423 124.315 122.820 0.120 0.000 1.832 110 A HA -0.124 4.196 4.320 -0.001 0.000 0.214 110 A C 2.270 179.798 177.584 -0.094 0.000 1.200 110 A CA 1.830 53.883 52.037 0.026 0.000 0.610 110 A CB -1.336 17.700 19.000 0.060 0.000 0.842 110 A HN 0.454 nan 8.150 nan 0.000 0.444 111 L N -0.169 121.006 121.223 -0.080 0.000 2.085 111 L HA -0.275 4.065 4.340 -0.001 0.000 0.218 111 L C 2.449 179.278 176.870 -0.069 0.000 1.080 111 L CA 1.749 56.544 54.840 -0.075 0.000 0.776 111 L CB -1.162 40.851 42.059 -0.077 0.000 0.891 111 L HN 0.285 nan 8.230 nan 0.000 0.437 112 V N 0.087 119.946 119.914 -0.091 0.000 2.407 112 V HA -0.208 3.911 4.120 -0.001 0.000 0.245 112 V C 2.366 178.356 176.094 -0.173 0.000 1.041 112 V CA 1.871 64.124 62.300 -0.078 0.000 1.040 112 V CB -0.836 30.977 31.823 -0.018 0.000 0.671 112 V HN 0.615 nan 8.190 nan 0.000 0.455 113 N N 1.024 119.529 118.700 -0.326 0.000 2.364 113 N HA -0.154 4.585 4.740 -0.001 0.000 0.183 113 N C 1.627 177.050 175.510 -0.144 0.000 1.022 113 N CA 1.545 54.410 53.050 -0.309 0.000 0.883 113 N CB 0.137 38.372 38.487 -0.420 0.000 0.965 113 N HN 0.468 nan 8.380 nan 0.000 0.438 114 A N 1.132 123.885 122.820 -0.111 0.000 1.838 114 A HA 0.001 4.320 4.320 -0.001 0.000 0.215 114 A C 2.239 179.792 177.584 -0.051 0.000 1.273 114 A CA 1.111 53.110 52.037 -0.064 0.000 0.602 114 A CB -1.217 17.751 19.000 -0.053 0.000 0.934 114 A HN 0.134 nan 8.150 nan 0.000 0.461 115 V N 0.265 120.156 119.914 -0.039 0.000 3.078 115 V HA -0.065 4.054 4.120 -0.001 0.000 0.265 115 V C 2.611 178.690 176.094 -0.025 0.000 1.122 115 V CA 1.584 63.872 62.300 -0.020 0.000 1.141 115 V CB -1.005 30.820 31.823 0.003 0.000 0.735 115 V HN 0.646 nan 8.190 nan 0.000 0.498 116 A N -0.342 122.454 122.820 -0.040 0.000 1.870 116 A HA -0.343 3.977 4.320 -0.001 0.000 0.219 116 A C 2.541 180.093 177.584 -0.053 0.000 1.224 116 A CA 2.833 54.849 52.037 -0.035 0.000 0.650 116 A CB -1.434 17.534 19.000 -0.054 0.000 0.836 116 A HN 0.586 nan 8.150 nan 0.000 0.454 117 S N -0.262 115.394 115.700 -0.073 0.000 2.359 117 S HA -0.278 4.192 4.470 -0.001 0.000 0.224 117 S C 2.237 176.769 174.600 -0.113 0.000 1.035 117 S CA 2.010 60.145 58.200 -0.109 0.000 1.018 117 S CB -0.483 62.665 63.200 -0.086 0.000 0.876 117 S HN 0.819 nan 8.310 nan 0.000 0.448 118 Q N -0.112 119.647 119.800 -0.068 0.000 2.224 118 Q HA 0.026 4.365 4.340 -0.001 0.000 0.203 118 Q C 2.034 178.007 176.000 -0.044 0.000 0.970 118 Q CA 1.428 57.200 55.803 -0.053 0.000 0.865 118 Q CB -0.372 28.349 28.738 -0.028 0.000 0.922 118 Q HN 0.530 nan 8.270 nan 0.000 0.445 119 M N 0.611 120.192 119.600 -0.031 0.000 2.236 119 M HA -0.004 4.475 4.480 -0.001 0.000 0.266 119 M C 1.856 178.142 176.300 -0.022 0.000 1.070 119 M CA 1.361 56.662 55.300 0.001 0.000 1.137 119 M CB -0.082 32.538 32.600 0.033 0.000 1.378 119 M HN 0.158 nan 8.290 nan 0.000 0.426 120 K N 1.163 121.497 120.400 -0.110 0.000 2.057 120 K HA -0.100 4.220 4.320 -0.001 0.000 0.206 120 K C 2.509 178.899 176.600 -0.350 0.000 1.050 120 K CA 1.734 57.805 56.287 -0.360 0.000 0.935 120 K CB -0.557 31.408 32.500 -0.892 0.000 0.715 120 K HN 0.314 nan 8.250 nan 0.000 0.439 121 K N 2.473 122.726 120.400 -0.245 0.000 2.009 121 K HA -0.187 4.132 4.320 -0.001 0.000 0.210 121 K C 1.984 178.531 176.600 -0.088 0.000 1.049 121 K CA 1.953 58.141 56.287 -0.165 0.000 0.929 121 K CB -0.983 31.447 32.500 -0.117 0.000 0.714 121 K HN 0.521 nan 8.250 nan 0.000 0.440 122 R N -0.676 119.792 120.500 -0.053 0.000 2.276 122 R HA 0.003 4.343 4.340 -0.001 0.000 0.203 122 R C 0.029 176.333 176.300 0.007 0.000 1.017 122 R CA 0.718 56.808 56.100 -0.016 0.000 1.010 122 R CB 0.063 30.360 30.300 -0.004 0.000 0.900 122 R HN 0.296 nan 8.270 nan 0.000 0.469 123 K N 0.508 120.918 120.400 0.016 0.000 3.379 123 K HA -0.136 4.183 4.320 -0.001 0.000 0.300 123 K C -0.573 176.070 176.600 0.071 0.000 1.302 123 K CA 1.201 57.528 56.287 0.066 0.000 0.877 123 K CB -2.239 30.296 32.500 0.057 0.000 1.343 123 K HN 0.612 nan 8.250 nan 0.000 0.488 124 S N -1.412 114.326 115.700 0.064 0.000 2.541 124 S HA 0.858 5.327 4.470 -0.001 0.000 0.271 124 S C -0.128 174.531 174.600 0.098 0.000 1.133 124 S CA 0.277 58.528 58.200 0.084 0.000 0.876 124 S CB 3.103 66.352 63.200 0.081 0.000 1.105 124 S HN 1.016 nan 8.310 nan 0.000 0.470 125 G N 1.289 110.185 108.800 0.160 0.000 2.350 125 G HA2 0.438 4.397 3.960 -0.001 0.000 0.305 125 G HA3 0.438 4.397 3.960 -0.001 0.000 0.305 125 G C -2.323 172.726 174.900 0.249 0.000 1.479 125 G CA -0.921 44.295 45.100 0.192 0.000 0.949 125 G HN 0.971 nan 8.290 nan 0.000 0.651 126 H N -0.933 118.165 119.070 0.047 0.000 2.679 126 H HA 0.738 5.294 4.556 -0.001 0.000 0.360 126 H C -0.247 175.118 175.328 0.062 0.000 1.105 126 H CA -0.468 55.616 56.048 0.060 0.000 1.196 126 H CB 1.799 31.622 29.762 0.101 0.000 1.636 126 H HN 0.542 nan 8.280 nan 0.000 0.531 127 I N 4.352 124.980 120.570 0.096 0.000 2.447 127 I HA 0.386 4.556 4.170 -0.001 0.000 0.287 127 I C -0.714 175.466 176.117 0.104 0.000 1.023 127 I CA -0.346 61.009 61.300 0.091 0.000 1.083 127 I CB 1.468 39.471 38.000 0.004 0.000 1.245 127 I HN 0.342 nan 8.210 nan 0.000 0.434 128 I N 6.035 126.737 120.570 0.220 0.000 2.478 128 I HA 0.416 4.585 4.170 -0.001 0.000 0.287 128 I C -0.852 175.531 176.117 0.444 0.000 1.042 128 I CA -0.394 61.051 61.300 0.242 0.000 1.067 128 I CB 1.664 39.770 38.000 0.176 0.000 1.233 128 I HN 0.377 nan 8.210 nan 0.000 0.431 129 F N 5.967 125.964 119.950 0.079 0.000 2.415 129 F HA 0.506 5.032 4.527 -0.001 0.000 0.348 129 F C 0.382 176.228 175.800 0.076 0.000 1.119 129 F CA -1.012 57.032 58.000 0.073 0.000 1.069 129 F CB 1.812 40.855 39.000 0.071 0.000 1.124 129 F HN 0.241 nan 8.300 nan 0.000 0.472 130 I N 4.019 124.738 120.570 0.249 0.000 2.282 130 I HA 0.090 4.259 4.170 -0.001 0.000 0.290 130 I C 0.497 176.799 176.117 0.308 0.000 1.090 130 I CA 0.096 61.490 61.300 0.158 0.000 1.231 130 I CB 0.718 38.693 38.000 -0.043 0.000 1.434 130 I HN 0.715 nan 8.210 nan 0.000 0.487 131 T N 2.883 117.626 114.554 0.315 0.000 3.203 131 T HA 0.182 4.531 4.350 -0.001 0.000 0.183 131 T C 0.390 175.328 174.700 0.396 0.000 0.730 131 T CA -0.131 62.163 62.100 0.324 0.000 2.473 131 T CB 0.347 69.379 68.868 0.272 0.000 2.163 131 T HN 0.518 nan 8.240 nan 0.000 0.381 132 S N -1.510 114.418 115.700 0.379 0.000 2.608 132 S HA 0.503 4.972 4.470 -0.001 0.000 0.285 132 S C -0.330 174.527 174.600 0.429 0.000 1.108 132 S CA -0.087 58.334 58.200 0.369 0.000 0.858 132 S CB 0.763 64.124 63.200 0.268 0.000 1.077 132 S HN 0.635 nan 8.310 nan 0.000 0.450 133 A N 2.282 125.302 122.820 0.334 0.000 2.251 133 A HA 0.201 4.520 4.320 -0.001 0.000 0.209 133 A C 1.873 179.461 177.584 0.007 0.000 1.187 133 A CA 1.273 53.440 52.037 0.217 0.000 0.823 133 A CB -1.082 18.081 19.000 0.272 0.000 0.846 133 A HN 1.353 nan 8.150 nan 0.000 0.486 134 T N -1.088 113.463 114.554 -0.005 0.000 2.699 134 T HA -0.127 4.222 4.350 -0.001 0.000 0.268 134 T C -0.306 174.342 174.700 -0.086 0.000 1.036 134 T CA 1.688 63.709 62.100 -0.132 0.000 1.147 134 T CB -1.616 67.224 68.868 -0.046 0.000 0.862 134 T HN 0.338 nan 8.240 nan 0.000 0.446 135 P HA 0.021 nan 4.420 nan 0.000 0.218 135 P C 1.305 178.577 177.300 -0.047 0.000 1.148 135 P CA 0.697 63.805 63.100 0.014 0.000 0.822 135 P CB -0.327 31.443 31.700 0.117 0.000 0.784 136 F N -0.313 119.377 119.950 -0.434 0.000 2.333 136 F HA 0.040 4.566 4.527 -0.001 0.000 0.300 136 F C 0.645 176.223 175.800 -0.370 0.000 1.083 136 F CA 0.377 58.028 58.000 -0.582 0.000 1.395 136 F CB 0.184 38.503 39.000 -1.134 0.000 1.056 136 F HN -0.113 nan 8.300 nan 0.000 0.529 137 G N 1.666 110.262 108.800 -0.339 0.000 2.378 137 G HA2 0.353 4.313 3.960 -0.001 0.000 0.291 137 G HA3 0.353 4.313 3.960 -0.001 0.000 0.291 137 G C -3.228 171.474 174.900 -0.330 0.000 1.421 137 G CA -0.835 44.003 45.100 -0.437 0.000 1.154 137 G HN -0.154 nan 8.290 nan 0.000 0.590 138 P HA 0.291 nan 4.420 nan 0.000 0.286 138 P C -0.038 177.242 177.300 -0.034 0.000 1.269 138 P CA -0.465 62.555 63.100 -0.134 0.000 0.787 138 P CB 0.955 32.636 31.700 -0.033 0.000 0.920 139 W N 2.877 124.261 121.300 0.141 0.000 2.166 139 W HA 0.282 4.942 4.660 -0.001 0.000 0.364 139 W C 0.799 177.416 176.519 0.163 0.000 1.344 139 W CA -0.340 57.122 57.345 0.196 0.000 1.471 139 W CB 0.376 30.029 29.460 0.321 0.000 1.220 139 W HN 0.282 nan 8.180 nan 0.000 0.666 140 K N 0.702 121.377 120.400 0.457 0.000 2.227 140 K HA 0.297 4.616 4.320 -0.001 0.000 0.280 140 K C -0.178 176.628 176.600 0.343 0.000 1.041 140 K CA -0.066 56.400 56.287 0.299 0.000 0.905 140 K CB 1.216 33.844 32.500 0.212 0.000 1.068 140 K HN 0.647 nan 8.250 nan 0.000 0.470 141 E N 0.860 121.206 120.200 0.243 0.000 4.146 141 E HA -0.137 4.212 4.350 -0.001 0.000 0.348 141 E C -0.649 176.040 176.600 0.148 0.000 0.708 141 E CA 0.443 56.981 56.400 0.230 0.000 1.394 141 E CB -0.962 28.916 29.700 0.297 0.000 1.727 141 E HN 0.515 nan 8.360 nan 0.000 0.393 142 L N 0.423 121.659 121.223 0.021 0.000 2.999 142 L HA 0.344 4.683 4.340 -0.001 0.000 0.263 142 L C 0.849 177.740 176.870 0.035 0.000 1.320 142 L CA 0.241 54.992 54.840 -0.148 0.000 0.913 142 L CB 0.795 42.493 42.059 -0.602 0.000 1.296 142 L HN 0.007 nan 8.230 nan 0.000 0.546 143 S N -1.465 114.295 115.700 0.099 0.000 2.387 143 S HA -0.155 4.314 4.470 -0.001 0.000 0.226 143 S C 1.929 176.514 174.600 -0.024 0.000 1.026 143 S CA 1.611 59.824 58.200 0.023 0.000 0.972 143 S CB -0.089 63.099 63.200 -0.020 0.000 0.814 143 S HN 0.782 nan 8.310 nan 0.000 0.477 144 T N -0.131 114.355 114.554 -0.113 0.000 2.708 144 T HA -0.197 4.152 4.350 -0.001 0.000 0.266 144 T C 1.726 176.502 174.700 0.126 0.000 1.037 144 T CA 1.374 63.480 62.100 0.010 0.000 1.146 144 T CB -0.822 67.878 68.868 -0.281 0.000 0.865 144 T HN 0.426 nan 8.240 nan 0.000 0.435 145 Y N 2.453 122.734 120.300 -0.031 0.000 2.293 145 Y HA -0.011 4.538 4.550 -0.001 0.000 0.291 145 Y C 2.517 178.408 175.900 -0.015 0.000 1.137 145 Y CA 1.503 59.587 58.100 -0.026 0.000 1.202 145 Y CB -0.707 37.774 38.460 0.035 0.000 0.990 145 Y HN 0.264 nan 8.280 nan 0.000 0.537 146 T N -0.429 114.271 114.554 0.244 0.000 2.698 146 T HA -0.166 4.183 4.350 -0.001 0.000 0.260 146 T C 2.095 176.846 174.700 0.084 0.000 1.044 146 T CA 1.913 64.110 62.100 0.163 0.000 1.149 146 T CB -0.688 68.251 68.868 0.119 0.000 0.864 146 T HN 0.509 nan 8.240 nan 0.000 0.419 147 S N 2.437 118.195 115.700 0.097 0.000 2.400 147 S HA -0.087 4.383 4.470 -0.001 0.000 0.232 147 S C 2.398 177.036 174.600 0.063 0.000 1.025 147 S CA 0.951 59.216 58.200 0.108 0.000 0.993 147 S CB -0.728 62.582 63.200 0.184 0.000 0.808 147 S HN 0.539 nan 8.310 nan 0.000 0.478 148 A N 2.690 125.508 122.820 -0.003 0.000 1.873 148 A HA -0.035 4.284 4.320 -0.001 0.000 0.215 148 A C 2.380 179.890 177.584 -0.123 0.000 1.186 148 A CA 1.062 53.009 52.037 -0.150 0.000 0.616 148 A CB -0.427 18.388 19.000 -0.308 0.000 0.823 148 A HN 0.329 nan 8.150 nan 0.000 0.442 149 R N -0.299 120.126 120.500 -0.125 0.000 2.075 149 R HA -0.020 4.319 4.340 -0.001 0.000 0.232 149 R C 2.393 178.742 176.300 0.081 0.000 1.126 149 R CA 1.423 57.500 56.100 -0.039 0.000 0.963 149 R CB -1.290 28.997 30.300 -0.022 0.000 0.858 149 R HN 0.521 nan 8.270 nan 0.000 0.435 150 A N 0.607 123.484 122.820 0.095 0.000 1.972 150 A HA -0.045 4.274 4.320 -0.001 0.000 0.219 150 A C 2.400 180.043 177.584 0.098 0.000 1.169 150 A CA 1.720 53.835 52.037 0.129 0.000 0.635 150 A CB -0.960 18.108 19.000 0.114 0.000 0.810 150 A HN 0.412 nan 8.150 nan 0.000 0.446 151 G N -0.327 108.509 108.800 0.060 0.000 2.446 151 G HA2 -0.035 3.925 3.960 -0.001 0.000 0.217 151 G HA3 -0.035 3.925 3.960 -0.001 0.000 0.217 151 G C 1.753 176.702 174.900 0.082 0.000 1.168 151 G CA 1.493 46.621 45.100 0.046 0.000 0.771 151 G HN 0.784 nan 8.290 nan 0.000 0.551 152 A N -0.020 122.861 122.820 0.103 0.000 1.898 152 A HA -0.060 4.259 4.320 -0.001 0.000 0.216 152 A C 2.586 180.318 177.584 0.247 0.000 1.181 152 A CA 1.770 53.934 52.037 0.213 0.000 0.620 152 A CB -1.020 18.098 19.000 0.196 0.000 0.819 152 A HN 0.426 nan 8.150 nan 0.000 0.442 153 C N -0.862 118.541 119.300 0.172 0.000 2.413 153 C HA -0.105 4.355 4.460 -0.001 0.000 0.276 153 C C 2.952 177.964 174.990 0.037 0.000 1.248 153 C CA 1.643 60.723 59.018 0.103 0.000 1.742 153 C CB -1.541 26.273 27.740 0.123 0.000 2.017 153 C HN 0.644 nan 8.230 nan 0.000 0.481 154 T N 0.728 115.316 114.554 0.057 0.000 2.995 154 T HA -0.049 4.301 4.350 -0.001 0.000 0.269 154 T C 1.711 176.420 174.700 0.015 0.000 1.091 154 T CA 0.655 62.770 62.100 0.025 0.000 1.128 154 T CB -0.185 68.705 68.868 0.037 0.000 0.891 154 T HN 0.493 nan 8.240 nan 0.000 0.492 155 L N 0.620 121.881 121.223 0.063 0.000 2.027 155 L HA -0.025 4.315 4.340 -0.001 0.000 0.206 155 L C 2.838 179.680 176.870 -0.047 0.000 1.074 155 L CA 1.178 56.072 54.840 0.089 0.000 0.745 155 L CB -0.491 41.725 42.059 0.261 0.000 0.898 155 L HN 0.265 nan 8.230 nan 0.000 0.433 156 A N -0.203 122.510 122.820 -0.178 0.000 1.902 156 A HA -0.273 4.046 4.320 -0.001 0.000 0.217 156 A C 2.092 179.508 177.584 -0.281 0.000 1.181 156 A CA 2.000 53.777 52.037 -0.434 0.000 0.623 156 A CB -0.867 17.811 19.000 -0.537 0.000 0.818 156 A HN 0.615 nan 8.150 nan 0.000 0.443 157 N N 0.306 118.898 118.700 -0.180 0.000 2.142 157 N HA -0.112 4.627 4.740 -0.001 0.000 0.186 157 N C 1.920 177.345 175.510 -0.143 0.000 1.023 157 N CA 1.435 54.388 53.050 -0.160 0.000 0.852 157 N CB -0.204 38.214 38.487 -0.115 0.000 0.998 157 N HN 0.355 nan 8.380 nan 0.000 0.424 158 A N 1.587 124.346 122.820 -0.102 0.000 1.930 158 A HA 0.010 4.329 4.320 -0.001 0.000 0.217 158 A C 2.305 179.825 177.584 -0.107 0.000 1.175 158 A CA 0.520 52.509 52.037 -0.081 0.000 0.627 158 A CB -0.710 18.269 19.000 -0.035 0.000 0.815 158 A HN 0.340 nan 8.150 nan 0.000 0.443 159 L N 0.864 122.012 121.223 -0.125 0.000 2.551 159 L HA -0.175 4.164 4.340 -0.001 0.000 0.230 159 L C 2.662 179.408 176.870 -0.207 0.000 1.163 159 L CA 1.218 55.967 54.840 -0.151 0.000 0.826 159 L CB -0.236 41.714 42.059 -0.182 0.000 0.943 159 L HN 0.668 nan 8.230 nan 0.000 0.452 160 S N -1.701 113.859 115.700 -0.232 0.000 2.441 160 S HA -0.022 4.447 4.470 -0.001 0.000 0.224 160 S C 1.838 176.300 174.600 -0.230 0.000 1.043 160 S CA -0.189 57.848 58.200 -0.273 0.000 0.948 160 S CB -0.001 63.013 63.200 -0.310 0.000 0.810 160 S HN 0.205 nan 8.310 nan 0.000 0.504 161 K N 2.046 122.335 120.400 -0.185 0.000 2.280 161 K HA -0.086 4.234 4.320 -0.001 0.000 0.202 161 K C 1.991 178.491 176.600 -0.166 0.000 1.047 161 K CA 1.606 57.797 56.287 -0.160 0.000 0.942 161 K CB -0.289 32.139 32.500 -0.121 0.000 0.739 161 K HN 0.928 nan 8.250 nan 0.000 0.457 162 E N -0.306 119.787 120.200 -0.179 0.000 2.330 162 E HA 0.065 4.414 4.350 -0.001 0.000 0.200 162 E C 1.810 178.221 176.600 -0.314 0.000 0.922 162 E CA -0.082 56.196 56.400 -0.202 0.000 0.935 162 E CB -0.231 29.385 29.700 -0.139 0.000 0.917 162 E HN 0.038 nan 8.360 nan 0.000 0.491 163 L N 1.341 122.394 121.223 -0.284 0.000 2.554 163 L HA 0.204 4.543 4.340 -0.001 0.000 0.226 163 L C 2.153 178.828 176.870 -0.324 0.000 1.137 163 L CA 0.607 55.257 54.840 -0.317 0.000 0.863 163 L CB 0.017 41.951 42.059 -0.209 0.000 0.985 163 L HN 0.355 nan 8.230 nan 0.000 0.451 164 G N -0.333 108.288 108.800 -0.298 0.000 2.598 164 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.215 164 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.215 164 G C 1.313 176.075 174.900 -0.229 0.000 1.131 164 G CA 0.239 45.192 45.100 -0.246 0.000 0.785 164 G HN 0.428 nan 8.290 nan 0.000 0.539 165 E N 0.141 120.133 120.200 -0.348 0.000 2.001 165 E HA -0.151 4.198 4.350 -0.001 0.000 0.195 165 E C 1.100 177.573 176.600 -0.213 0.000 1.002 165 E CA 0.798 56.981 56.400 -0.361 0.000 0.819 165 E CB -0.224 29.084 29.700 -0.653 0.000 0.769 165 E HN 0.498 nan 8.360 nan 0.000 0.454 166 Y N 1.401 121.668 120.300 -0.055 0.000 2.473 166 Y HA 0.139 4.688 4.550 -0.001 0.000 0.329 166 Y C 0.344 176.215 175.900 -0.049 0.000 1.207 166 Y CA 0.346 58.420 58.100 -0.044 0.000 1.266 166 Y CB -1.459 36.975 38.460 -0.043 0.000 1.091 166 Y HN 0.147 nan 8.280 nan 0.000 0.501 167 N N 1.330 120.032 118.700 0.003 0.000 2.614 167 N HA -0.240 4.499 4.740 -0.001 0.000 0.276 167 N C -1.414 174.062 175.510 -0.057 0.000 1.119 167 N CA 0.411 53.443 53.050 -0.030 0.000 0.742 167 N CB -0.947 37.549 38.487 0.016 0.000 0.900 167 N HN 0.481 nan 8.380 nan 0.000 0.549 168 I N 2.941 123.424 120.570 -0.144 0.000 2.540 168 I HA 0.330 4.499 4.170 -0.001 0.000 0.280 168 I C -2.340 173.554 176.117 -0.373 0.000 1.083 168 I CA -1.520 59.650 61.300 -0.217 0.000 1.080 168 I CB 2.084 40.030 38.000 -0.089 0.000 1.205 168 I HN 0.105 nan 8.210 nan 0.000 0.459 169 P HA 0.238 nan 4.420 nan 0.000 0.271 169 P C -1.044 175.747 177.300 -0.848 0.000 1.216 169 P CA -0.227 62.448 63.100 -0.708 0.000 0.776 169 P CB 0.835 32.200 31.700 -0.559 0.000 0.881 170 V N 3.719 122.973 119.914 -1.099 0.000 2.483 170 V HA 0.583 4.702 4.120 -0.001 0.000 0.297 170 V C -0.490 175.022 176.094 -0.970 0.000 1.027 170 V CA -0.370 61.425 62.300 -0.842 0.000 0.855 170 V CB 0.700 32.204 31.823 -0.532 0.000 0.995 170 V HN 0.384 nan 8.190 nan 0.000 0.424 171 F N 1.552 121.405 119.950 -0.162 0.000 2.664 171 F HA 0.948 5.474 4.527 -0.001 0.000 0.317 171 F C 0.082 175.821 175.800 -0.102 0.000 1.108 171 F CA -1.139 56.825 58.000 -0.060 0.000 0.957 171 F CB 2.081 41.160 39.000 0.131 0.000 1.365 171 F HN 0.600 nan 8.300 nan 0.000 0.475 172 A N 1.325 124.269 122.820 0.208 0.000 2.402 172 A HA 0.802 5.122 4.320 -0.001 0.000 0.291 172 A C -1.702 175.966 177.584 0.139 0.000 1.051 172 A CA -0.440 51.670 52.037 0.123 0.000 0.716 172 A CB 0.744 19.765 19.000 0.035 0.000 1.223 172 A HN 0.577 nan 8.150 nan 0.000 0.425 173 I N 2.413 123.061 120.570 0.130 0.000 2.306 173 I HA 0.450 4.619 4.170 -0.001 0.000 0.288 173 I C 0.906 177.123 176.117 0.167 0.000 1.036 173 I CA 0.008 61.377 61.300 0.116 0.000 1.221 173 I CB 1.769 39.776 38.000 0.012 0.000 1.385 173 I HN 0.677 nan 8.210 nan 0.000 0.472 174 G N 7.547 116.485 108.800 0.231 0.000 2.404 174 G HA2 0.639 4.598 3.960 -0.001 0.000 0.316 174 G HA3 0.639 4.598 3.960 -0.001 0.000 0.316 174 G C -2.887 172.284 174.900 0.452 0.000 1.074 174 G CA -1.167 44.183 45.100 0.415 0.000 0.989 174 G HN 0.262 nan 8.290 nan 0.000 0.430 175 P HA 0.283 nan 4.420 nan 0.000 0.282 175 P C -0.612 176.843 177.300 0.259 0.000 1.259 175 P CA -0.865 62.435 63.100 0.333 0.000 0.826 175 P CB 1.459 33.358 31.700 0.330 0.000 1.064 176 N N 1.334 120.114 118.700 0.132 0.000 2.503 176 N HA 0.143 4.882 4.740 -0.001 0.000 0.287 176 N C -0.963 174.418 175.510 -0.214 0.000 1.096 176 N CA -0.304 52.669 53.050 -0.129 0.000 0.936 176 N CB 0.857 39.224 38.487 -0.200 0.000 1.570 176 N HN 0.419 nan 8.380 nan 0.000 0.504 177 Y N -0.308 119.572 120.300 -0.700 0.000 4.272 177 Y HA -0.260 4.289 4.550 -0.001 0.000 0.232 177 Y C 0.104 175.693 175.900 -0.519 0.000 1.149 177 Y CA 0.120 57.501 58.100 -1.198 0.000 1.961 177 Y CB -1.232 36.761 38.460 -0.779 0.000 1.611 177 Y HN 0.534 nan 8.280 nan 0.000 0.682 178 L N 1.516 122.706 121.223 -0.056 0.000 2.369 178 L HA 0.250 4.589 4.340 -0.001 0.000 0.279 178 L C 0.797 177.844 176.870 0.295 0.000 1.108 178 L CA -0.186 54.756 54.840 0.170 0.000 0.852 178 L CB 0.244 42.461 42.059 0.264 0.000 1.169 178 L HN 0.251 nan 8.230 nan 0.000 0.452 179 H N 3.283 122.436 119.070 0.140 0.000 3.187 179 H HA -0.017 4.538 4.556 -0.001 0.000 0.286 179 H C 0.716 176.181 175.328 0.228 0.000 0.944 179 H CA 0.434 56.594 56.048 0.187 0.000 1.429 179 H CB 0.888 30.739 29.762 0.149 0.000 1.483 179 H HN 0.942 nan 8.280 nan 0.000 0.555 180 S N 2.867 118.770 115.700 0.338 0.000 2.540 180 S HA 0.043 4.512 4.470 -0.001 0.000 0.218 180 S C 0.645 175.277 174.600 0.054 0.000 0.977 180 S CA 0.088 58.419 58.200 0.219 0.000 0.918 180 S CB 0.310 63.694 63.200 0.307 0.000 0.806 180 S HN 0.921 nan 8.310 nan 0.000 0.496 181 E N 1.396 121.500 120.200 -0.160 0.000 3.287 181 E HA -0.321 4.029 4.350 -0.001 0.000 0.405 181 E C 0.228 176.865 176.600 0.062 0.000 1.541 181 E CA 1.644 57.918 56.400 -0.210 0.000 1.405 181 E CB -1.683 27.834 29.700 -0.305 0.000 1.576 181 E HN 0.374 nan 8.360 nan 0.000 0.474 182 D N 0.610 121.036 120.400 0.043 0.000 2.182 182 D HA -0.060 4.579 4.640 -0.001 0.000 0.201 182 D C 0.967 177.332 176.300 0.107 0.000 0.986 182 D CA 0.996 55.041 54.000 0.077 0.000 0.847 182 D CB -0.134 40.704 40.800 0.063 0.000 0.942 182 D HN 0.057 nan 8.370 nan 0.000 0.467 183 S N 0.429 116.211 115.700 0.136 0.000 2.565 183 S HA 0.134 4.604 4.470 -0.001 0.000 0.274 183 S C -1.713 172.956 174.600 0.116 0.000 1.309 183 S CA -1.393 56.936 58.200 0.216 0.000 1.043 183 S CB 1.653 65.055 63.200 0.337 0.000 0.939 183 S HN -0.075 nan 8.310 nan 0.000 0.504 184 P HA 0.069 nan 4.420 nan 0.000 0.245 184 P C -0.811 176.176 177.300 -0.522 0.000 1.206 184 P CA 0.449 63.374 63.100 -0.292 0.000 0.781 184 P CB -0.076 31.334 31.700 -0.482 0.000 0.994 185 Y N -0.469 119.669 120.300 -0.271 0.000 2.593 185 Y HA 0.344 4.893 4.550 -0.001 0.000 0.331 185 Y C 0.817 176.503 175.900 -0.358 0.000 0.986 185 Y CA -0.627 57.006 58.100 -0.780 0.000 1.262 185 Y CB 0.260 38.130 38.460 -0.984 0.000 1.098 185 Y HN -0.235 nan 8.280 nan 0.000 0.506 186 F N -0.108 119.954 119.950 0.187 0.000 2.784 186 F HA 0.285 4.811 4.527 -0.001 0.000 0.323 186 F C -0.529 175.014 175.800 -0.427 0.000 1.085 186 F CA -0.663 57.243 58.000 -0.157 0.000 1.196 186 F CB 0.492 39.319 39.000 -0.288 0.000 1.053 186 F HN 0.259 nan 8.300 nan 0.000 0.578 187 Y N 2.366 122.750 120.300 0.139 0.000 2.646 187 Y HA 0.390 4.939 4.550 -0.001 0.000 0.334 187 Y C -2.592 173.513 175.900 0.342 0.000 1.004 187 Y CA -3.558 54.486 58.100 -0.094 0.000 1.301 187 Y CB 0.405 38.520 38.460 -0.576 0.000 1.093 187 Y HN -0.204 nan 8.280 nan 0.000 0.530 188 P HA 0.125 nan 4.420 nan 0.000 0.276 188 P C 0.559 178.239 177.300 0.634 0.000 1.261 188 P CA -0.193 63.223 63.100 0.526 0.000 0.800 188 P CB 1.656 33.548 31.700 0.320 0.000 1.066 189 T N -0.708 114.160 114.554 0.523 0.000 2.720 189 T HA -0.175 4.174 4.350 -0.001 0.000 0.268 189 T C 0.749 175.606 174.700 0.261 0.000 1.037 189 T CA 1.691 64.063 62.100 0.453 0.000 1.144 189 T CB -0.532 68.545 68.868 0.349 0.000 0.864 189 T HN 0.638 nan 8.240 nan 0.000 0.444 190 E N 2.109 122.409 120.200 0.166 0.000 2.156 190 E HA 0.254 4.604 4.350 -0.001 0.000 0.279 190 E C -2.207 174.321 176.600 -0.120 0.000 0.965 190 E CA -2.073 54.330 56.400 0.004 0.000 0.789 190 E CB 1.769 31.455 29.700 -0.022 0.000 1.098 190 E HN 0.049 nan 8.360 nan 0.000 0.397 191 P HA 0.001 nan 4.420 nan 0.000 0.252 191 P C 0.360 177.511 177.300 -0.247 0.000 1.218 191 P CA 0.009 62.846 63.100 -0.438 0.000 0.807 191 P CB 0.003 31.191 31.700 -0.853 0.000 1.072 192 W N 1.982 123.360 121.300 0.130 0.000 2.240 192 W HA -0.218 4.442 4.660 -0.001 0.000 0.297 192 W C 2.029 178.631 176.519 0.139 0.000 1.239 192 W CA 1.200 58.705 57.345 0.266 0.000 1.245 192 W CB -0.631 29.024 29.460 0.326 0.000 1.129 192 W HN 0.101 nan 8.180 nan 0.000 0.543 193 K N -2.331 118.211 120.400 0.235 0.000 2.511 193 K HA 0.075 4.394 4.320 -0.001 0.000 0.206 193 K C 1.923 178.566 176.600 0.071 0.000 1.333 193 K CA 1.133 57.496 56.287 0.126 0.000 0.957 193 K CB 0.162 32.697 32.500 0.057 0.000 1.172 193 K HN 0.119 nan 8.250 nan 0.000 0.547 194 T N -0.938 113.638 114.554 0.037 0.000 2.939 194 T HA 0.007 4.356 4.350 -0.001 0.000 0.254 194 T C 0.903 175.584 174.700 -0.031 0.000 1.041 194 T CA 0.309 62.409 62.100 -0.001 0.000 1.142 194 T CB -0.270 68.586 68.868 -0.019 0.000 0.874 194 T HN 0.002 nan 8.240 nan 0.000 0.452 195 N N 2.407 121.055 118.700 -0.086 0.000 2.497 195 N HA 0.148 4.887 4.740 -0.001 0.000 0.271 195 N C -2.074 173.430 175.510 -0.010 0.000 1.142 195 N CA -1.686 51.299 53.050 -0.108 0.000 0.965 195 N CB 1.712 40.023 38.487 -0.294 0.000 1.077 195 N HN 0.015 nan 8.380 nan 0.000 0.462 196 P HA -0.079 nan 4.420 nan 0.000 0.220 196 P C 0.337 177.680 177.300 0.072 0.000 1.148 196 P CA 1.150 64.272 63.100 0.037 0.000 0.803 196 P CB 0.334 32.044 31.700 0.017 0.000 0.782 197 E N -1.748 118.499 120.200 0.079 0.000 2.076 197 E HA -0.165 4.185 4.350 -0.001 0.000 0.190 197 E C 1.859 178.591 176.600 0.219 0.000 0.979 197 E CA 0.866 57.338 56.400 0.121 0.000 0.807 197 E CB -0.393 29.366 29.700 0.097 0.000 0.761 197 E HN 0.379 nan 8.360 nan 0.000 0.454 198 H N -0.185 118.904 119.070 0.031 0.000 2.389 198 H HA -0.047 4.508 4.556 -0.001 0.000 0.299 198 H C 2.045 177.564 175.328 0.318 0.000 1.081 198 H CA 0.879 57.012 56.048 0.142 0.000 1.345 198 H CB -0.118 29.566 29.762 -0.131 0.000 1.393 198 H HN -0.043 nan 8.280 nan 0.000 0.520 199 V N 0.232 120.333 119.914 0.312 0.000 2.453 199 V HA -0.172 3.947 4.120 -0.001 0.000 0.247 199 V C 2.428 178.611 176.094 0.148 0.000 1.048 199 V CA 1.517 63.944 62.300 0.212 0.000 1.049 199 V CB -0.782 31.119 31.823 0.130 0.000 0.672 199 V HN 0.542 nan 8.190 nan 0.000 0.457 200 A N -0.638 122.270 122.820 0.146 0.000 2.014 200 A HA -0.212 4.108 4.320 -0.001 0.000 0.218 200 A C 2.040 179.696 177.584 0.120 0.000 1.163 200 A CA 1.789 53.889 52.037 0.104 0.000 0.652 200 A CB -0.656 18.399 19.000 0.091 0.000 0.808 200 A HN 0.764 nan 8.150 nan 0.000 0.449 201 H N -0.224 118.897 119.070 0.085 0.000 2.299 201 H HA -0.046 4.509 4.556 -0.001 0.000 0.302 201 H C 1.761 177.103 175.328 0.023 0.000 1.078 201 H CA 2.091 58.186 56.048 0.079 0.000 1.323 201 H CB -0.485 29.352 29.762 0.124 0.000 1.381 201 H HN 0.046 nan 8.280 nan 0.000 0.498 202 V N 0.940 120.743 119.914 -0.184 0.000 2.392 202 V HA -0.273 3.847 4.120 -0.001 0.000 0.249 202 V C 2.795 178.709 176.094 -0.300 0.000 1.059 202 V CA 2.702 64.758 62.300 -0.407 0.000 1.051 202 V CB -1.268 30.500 31.823 -0.092 0.000 0.658 202 V HN 0.808 nan 8.190 nan 0.000 0.455 203 K N 0.165 120.489 120.400 -0.126 0.000 2.097 203 K HA -0.174 4.145 4.320 -0.001 0.000 0.205 203 K C 2.173 178.719 176.600 -0.091 0.000 1.050 203 K CA 1.894 58.132 56.287 -0.081 0.000 0.938 203 K CB -0.514 31.973 32.500 -0.022 0.000 0.718 203 K HN 0.576 nan 8.250 nan 0.000 0.442 204 K N 0.607 120.953 120.400 -0.091 0.000 2.167 204 K HA -0.071 4.249 4.320 -0.001 0.000 0.203 204 K C 2.047 178.595 176.600 -0.088 0.000 1.052 204 K CA 1.415 57.666 56.287 -0.059 0.000 0.956 204 K CB -0.094 32.407 32.500 0.001 0.000 0.735 204 K HN 0.303 nan 8.250 nan 0.000 0.451 205 V N -1.218 118.580 119.914 -0.193 0.000 2.992 205 V HA 0.073 4.192 4.120 -0.001 0.000 0.250 205 V C 0.783 176.842 176.094 -0.059 0.000 1.090 205 V CA 0.494 62.723 62.300 -0.118 0.000 1.101 205 V CB -0.227 31.503 31.823 -0.156 0.000 0.743 205 V HN 0.280 nan 8.190 nan 0.000 0.468 206 T N -1.837 112.608 114.554 -0.183 0.000 2.767 206 T HA 0.782 5.132 4.350 -0.001 0.000 0.284 206 T C 1.139 175.807 174.700 -0.053 0.000 0.973 206 T CA 0.083 62.135 62.100 -0.079 0.000 0.996 206 T CB 1.731 70.505 68.868 -0.157 0.000 0.927 206 T HN 0.493 nan 8.240 nan 0.000 0.456 207 A N 3.161 125.975 122.820 -0.011 0.000 1.917 207 A HA -0.023 4.296 4.320 -0.001 0.000 0.219 207 A C 2.163 179.739 177.584 -0.013 0.000 1.182 207 A CA 1.353 53.382 52.037 -0.013 0.000 0.633 207 A CB -0.975 18.027 19.000 0.004 0.000 0.819 207 A HN 0.892 nan 8.150 nan 0.000 0.448 208 L N -1.620 119.601 121.223 -0.003 0.000 2.265 208 L HA -0.189 4.150 4.340 -0.001 0.000 0.215 208 L C 0.734 177.593 176.870 -0.018 0.000 1.117 208 L CA 1.205 56.043 54.840 -0.003 0.000 0.782 208 L CB -0.522 41.543 42.059 0.010 0.000 0.914 208 L HN 0.580 nan 8.230 nan 0.000 0.441 209 Q N -0.016 119.759 119.800 -0.041 0.000 2.493 209 Q HA -0.210 4.130 4.340 -0.001 0.000 0.278 209 Q C -0.133 175.838 176.000 -0.048 0.000 1.216 209 Q CA 0.635 56.406 55.803 -0.054 0.000 0.875 209 Q CB -1.351 27.368 28.738 -0.031 0.000 1.262 209 Q HN 0.698 nan 8.270 nan 0.000 0.468 210 R N -1.821 118.643 120.500 -0.060 0.000 2.762 210 R HA 0.757 5.096 4.340 -0.001 0.000 0.271 210 R C -1.161 175.103 176.300 -0.060 0.000 1.038 210 R CA -1.198 54.877 56.100 -0.042 0.000 0.906 210 R CB 0.943 31.237 30.300 -0.011 0.000 1.259 210 R HN 0.009 nan 8.270 nan 0.000 0.457 211 L N 0.217 121.420 121.223 -0.034 0.000 2.431 211 L HA 0.574 4.914 4.340 -0.001 0.000 0.260 211 L C 0.755 177.643 176.870 0.030 0.000 1.098 211 L CA -0.641 54.184 54.840 -0.025 0.000 0.800 211 L CB 1.444 43.479 42.059 -0.040 0.000 1.210 211 L HN 0.886 nan 8.230 nan 0.000 0.465 212 G N -0.493 108.346 108.800 0.065 0.000 2.451 212 G HA2 0.514 4.473 3.960 -0.001 0.000 0.303 212 G HA3 0.514 4.473 3.960 -0.001 0.000 0.303 212 G C -0.439 174.551 174.900 0.149 0.000 1.166 212 G CA -0.226 44.932 45.100 0.097 0.000 0.884 212 G HN 0.571 nan 8.290 nan 0.000 0.514 213 T N -1.115 113.511 114.554 0.119 0.000 2.925 213 T HA 0.323 4.672 4.350 -0.001 0.000 0.285 213 T C 0.902 175.651 174.700 0.081 0.000 1.021 213 T CA -0.676 61.499 62.100 0.124 0.000 1.042 213 T CB 2.029 70.955 68.868 0.096 0.000 1.037 213 T HN 0.311 nan 8.240 nan 0.000 0.481 214 Q N 1.175 121.013 119.800 0.063 0.000 2.124 214 Q HA -0.076 4.263 4.340 -0.001 0.000 0.202 214 Q C 2.838 178.842 176.000 0.008 0.000 0.977 214 Q CA 2.326 58.144 55.803 0.025 0.000 0.850 214 Q CB -0.896 27.847 28.738 0.009 0.000 0.901 214 Q HN 0.962 nan 8.270 nan 0.000 0.429 215 K N 1.370 121.781 120.400 0.018 0.000 2.063 215 K HA -0.212 4.107 4.320 -0.001 0.000 0.208 215 K C 1.815 178.414 176.600 -0.002 0.000 1.048 215 K CA 1.757 58.048 56.287 0.007 0.000 0.928 215 K CB -0.695 31.815 32.500 0.017 0.000 0.713 215 K HN 0.409 nan 8.250 nan 0.000 0.442 216 E N -0.148 120.057 120.200 0.009 0.000 2.031 216 E HA -0.104 4.246 4.350 -0.001 0.000 0.193 216 E C 2.089 178.677 176.600 -0.020 0.000 0.994 216 E CA 1.063 57.463 56.400 0.001 0.000 0.800 216 E CB -0.054 29.660 29.700 0.023 0.000 0.752 216 E HN 0.366 nan 8.360 nan 0.000 0.447 217 L N 0.530 121.743 121.223 -0.018 0.000 2.017 217 L HA -0.090 4.249 4.340 -0.001 0.000 0.208 217 L C 2.213 179.039 176.870 -0.072 0.000 1.073 217 L CA 2.231 57.041 54.840 -0.050 0.000 0.745 217 L CB -1.381 40.645 42.059 -0.055 0.000 0.894 217 L HN 0.233 nan 8.230 nan 0.000 0.432 218 G N -0.272 108.494 108.800 -0.056 0.000 2.469 218 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.219 218 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.219 218 G C 1.353 176.216 174.900 -0.062 0.000 1.150 218 G CA 0.554 45.617 45.100 -0.062 0.000 0.763 218 G HN 0.441 nan 8.290 nan 0.000 0.561 219 E N 0.075 120.246 120.200 -0.049 0.000 2.110 219 E HA -0.099 4.250 4.350 -0.001 0.000 0.193 219 E C 2.480 179.056 176.600 -0.039 0.000 0.988 219 E CA 0.643 57.019 56.400 -0.041 0.000 0.804 219 E CB -0.463 29.208 29.700 -0.048 0.000 0.745 219 E HN 0.426 nan 8.360 nan 0.000 0.458 220 L N 0.681 121.856 121.223 -0.080 0.000 2.056 220 L HA -0.115 4.224 4.340 -0.001 0.000 0.207 220 L C 2.291 179.066 176.870 -0.157 0.000 1.078 220 L CA 1.177 55.944 54.840 -0.122 0.000 0.749 220 L CB -0.402 41.521 42.059 -0.227 0.000 0.901 220 L HN -0.115 nan 8.230 nan 0.000 0.433 221 V N 0.183 119.998 119.914 -0.165 0.000 2.343 221 V HA -0.273 3.846 4.120 -0.001 0.000 0.247 221 V C 2.807 178.813 176.094 -0.147 0.000 1.051 221 V CA 1.596 63.794 62.300 -0.171 0.000 1.036 221 V CB -1.518 30.226 31.823 -0.131 0.000 0.654 221 V HN 0.588 nan 8.190 nan 0.000 0.451 222 A N -0.494 122.260 122.820 -0.110 0.000 1.933 222 A HA -0.222 4.097 4.320 -0.001 0.000 0.218 222 A C 2.102 179.660 177.584 -0.044 0.000 1.175 222 A CA 1.959 53.932 52.037 -0.106 0.000 0.628 222 A CB -0.644 18.316 19.000 -0.067 0.000 0.814 222 A HN 0.543 nan 8.150 nan 0.000 0.444 223 F N 0.371 120.227 119.950 -0.155 0.000 2.206 223 F HA 0.011 4.537 4.527 -0.001 0.000 0.298 223 F C 1.778 177.477 175.800 -0.168 0.000 1.090 223 F CA 1.268 59.185 58.000 -0.138 0.000 1.323 223 F CB -0.208 38.706 39.000 -0.144 0.000 1.028 223 F HN 0.118 nan 8.300 nan 0.000 0.492 224 L N -0.064 120.933 121.223 -0.377 0.000 2.109 224 L HA -0.028 4.311 4.340 -0.001 0.000 0.207 224 L C 2.352 179.092 176.870 -0.216 0.000 1.086 224 L CA 0.981 55.508 54.840 -0.522 0.000 0.760 224 L CB -0.996 40.634 42.059 -0.715 0.000 0.910 224 L HN 0.182 nan 8.230 nan 0.000 0.437 225 A N -0.654 122.039 122.820 -0.212 0.000 2.291 225 A HA 0.028 4.347 4.320 -0.001 0.000 0.220 225 A C 1.900 179.271 177.584 -0.355 0.000 1.262 225 A CA 0.844 52.721 52.037 -0.266 0.000 0.867 225 A CB -0.389 18.506 19.000 -0.174 0.000 0.888 225 A HN 0.444 nan 8.150 nan 0.000 0.487 226 S N -2.881 112.628 115.700 -0.318 0.000 2.559 226 S HA 0.404 4.874 4.470 -0.001 0.000 0.226 226 S C 1.395 175.876 174.600 -0.198 0.000 1.000 226 S CA 1.007 59.083 58.200 -0.207 0.000 0.948 226 S CB -0.073 63.066 63.200 -0.103 0.000 0.870 226 S HN 1.728 nan 8.310 nan 0.000 0.497 227 G N 1.353 110.036 108.800 -0.195 0.000 2.189 227 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.267 227 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.267 227 G C 0.990 175.861 174.900 -0.048 0.000 0.975 227 G CA 0.609 45.718 45.100 0.014 0.000 0.644 227 G HN 0.627 nan 8.290 nan 0.000 0.537 228 S N -1.601 113.990 115.700 -0.182 0.000 2.419 228 S HA 0.077 4.546 4.470 -0.001 0.000 0.233 228 S C 1.194 175.710 174.600 -0.139 0.000 1.016 228 S CA 1.193 59.305 58.200 -0.146 0.000 0.974 228 S CB 0.156 63.270 63.200 -0.142 0.000 0.786 228 S HN 1.192 nan 8.310 nan 0.000 0.492 229 C N 2.055 121.196 119.300 -0.265 0.000 3.392 229 C HA 0.328 4.787 4.460 -0.001 0.000 0.217 229 C C 0.404 175.423 174.990 0.049 0.000 1.222 229 C CA -0.899 58.073 59.018 -0.078 0.000 1.200 229 C CB -0.868 26.830 27.740 -0.069 0.000 1.818 229 C HN 0.284 nan 8.230 nan 0.000 0.586 230 D N 0.089 120.577 120.400 0.148 0.000 2.277 230 D HA -0.056 4.583 4.640 -0.001 0.000 0.208 230 D C 1.211 177.657 176.300 0.244 0.000 0.962 230 D CA 0.952 55.096 54.000 0.241 0.000 0.865 230 D CB -0.014 40.890 40.800 0.172 0.000 0.939 230 D HN 0.782 nan 8.370 nan 0.000 0.510 231 Y N 0.720 121.073 120.300 0.088 0.000 2.680 231 Y HA -0.001 4.549 4.550 -0.001 0.000 0.303 231 Y C 1.900 177.861 175.900 0.101 0.000 1.166 231 Y CA 0.227 58.364 58.100 0.062 0.000 1.344 231 Y CB 0.015 38.501 38.460 0.043 0.000 1.002 231 Y HN -0.053 nan 8.280 nan 0.000 0.537 232 L N -0.731 120.651 121.223 0.265 0.000 2.558 232 L HA -0.023 4.316 4.340 -0.001 0.000 0.225 232 L C 1.259 178.344 176.870 0.357 0.000 1.128 232 L CA 0.073 55.105 54.840 0.320 0.000 0.868 232 L CB -0.101 42.214 42.059 0.427 0.000 1.006 232 L HN -0.006 nan 8.230 nan 0.000 0.454 233 T N -0.570 114.059 114.554 0.126 0.000 2.903 233 T HA 0.117 4.466 4.350 -0.001 0.000 0.299 233 T C 1.216 175.749 174.700 -0.278 0.000 1.041 233 T CA 1.356 63.227 62.100 -0.381 0.000 1.138 233 T CB 0.360 68.942 68.868 -0.476 0.000 1.040 233 T HN 0.690 nan 8.240 nan 0.000 0.524 234 G N 3.172 111.769 108.800 -0.338 0.000 2.213 234 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.236 234 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.236 234 G C 0.088 174.893 174.900 -0.158 0.000 0.991 234 G CA 0.401 45.359 45.100 -0.236 0.000 0.629 234 G HN 0.958 nan 8.290 nan 0.000 0.517 235 Q N 0.636 120.402 119.800 -0.057 0.000 2.361 235 Q HA 0.496 4.836 4.340 -0.001 0.000 0.276 235 Q C 0.097 175.963 176.000 -0.224 0.000 1.022 235 Q CA 0.242 55.934 55.803 -0.186 0.000 0.898 235 Q CB 1.155 29.715 28.738 -0.296 0.000 1.246 235 Q HN 0.513 nan 8.270 nan 0.000 0.410 236 V N 5.851 125.476 119.914 -0.482 0.000 2.304 236 V HA 0.318 4.438 4.120 -0.001 0.000 0.278 236 V C -0.731 174.775 176.094 -0.979 0.000 1.018 236 V CA -0.578 61.354 62.300 -0.614 0.000 0.814 236 V CB -0.038 31.364 31.823 -0.701 0.000 1.021 236 V HN 0.655 nan 8.190 nan 0.000 0.440 237 F N 3.014 122.630 119.950 -0.557 0.000 2.467 237 F HA 0.309 4.835 4.527 -0.001 0.000 0.362 237 F C 0.363 175.934 175.800 -0.383 0.000 1.090 237 F CA -0.007 57.752 58.000 -0.402 0.000 1.202 237 F CB 0.637 39.534 39.000 -0.172 0.000 1.113 237 F HN 0.452 nan 8.300 nan 0.000 0.541 238 W N 6.247 127.612 121.300 0.109 0.000 2.282 238 W HA 0.459 5.118 4.660 -0.001 0.000 0.322 238 W C -0.527 176.090 176.519 0.162 0.000 1.011 238 W CA -0.599 56.811 57.345 0.108 0.000 1.392 238 W CB 0.771 30.222 29.460 -0.015 0.000 1.215 238 W HN 0.283 nan 8.180 nan 0.000 0.394 239 L N 4.155 125.625 121.223 0.411 0.000 2.512 239 L HA 0.347 4.687 4.340 -0.001 0.000 0.247 239 L C 0.830 177.857 176.870 0.263 0.000 1.204 239 L CA 0.021 55.026 54.840 0.276 0.000 1.153 239 L CB 0.131 42.306 42.059 0.192 0.000 1.415 239 L HN 0.646 nan 8.230 nan 0.000 0.406 240 A N 1.267 124.262 122.820 0.291 0.000 2.610 240 A HA 0.393 4.713 4.320 -0.001 0.000 0.291 240 A C 1.242 178.964 177.584 0.230 0.000 1.116 240 A CA 0.212 52.410 52.037 0.267 0.000 0.963 240 A CB 0.233 19.455 19.000 0.369 0.000 1.220 240 A HN 0.632 nan 8.150 nan 0.000 0.530 241 G N -0.481 108.425 108.800 0.176 0.000 2.424 241 G HA2 0.128 4.087 3.960 -0.001 0.000 0.294 241 G HA3 0.128 4.087 3.960 -0.001 0.000 0.294 241 G C 1.492 176.458 174.900 0.110 0.000 0.939 241 G CA 1.367 46.538 45.100 0.119 0.000 1.143 241 G HN 2.157 nan 8.290 nan 0.000 0.507 242 G N -1.141 107.745 108.800 0.144 0.000 2.313 242 G HA2 -0.094 3.865 3.960 -0.001 0.000 0.215 242 G HA3 -0.094 3.865 3.960 -0.001 0.000 0.215 242 G C 0.569 175.533 174.900 0.107 0.000 1.023 242 G CA 0.165 45.326 45.100 0.101 0.000 0.626 242 G HN 1.704 nan 8.290 nan 0.000 0.503 243 F N 5.303 125.255 119.950 0.004 0.000 2.563 243 F HA 0.507 5.033 4.527 -0.001 0.000 0.363 243 F C -1.421 174.323 175.800 -0.094 0.000 1.123 243 F CA -0.913 57.067 58.000 -0.035 0.000 1.307 243 F CB 0.762 39.795 39.000 0.054 0.000 1.115 243 F HN 0.090 nan 8.300 nan 0.000 0.592 244 P HA 0.145 nan 4.420 nan 0.000 0.293 244 P C -0.967 175.914 177.300 -0.698 0.000 1.300 244 P CA -0.492 61.646 63.100 -1.603 0.000 0.792 244 P CB 1.229 31.792 31.700 -1.896 0.000 0.925 245 M N 3.546 122.887 119.600 -0.431 0.000 2.200 245 M HA 0.234 4.714 4.480 -0.001 0.000 0.355 245 M C 0.335 176.511 176.300 -0.206 0.000 1.283 245 M CA -0.484 54.683 55.300 -0.222 0.000 1.124 245 M CB 0.018 32.551 32.600 -0.111 0.000 1.625 245 M HN 0.282 nan 8.290 nan 0.000 0.463 246 I N 2.022 122.493 120.570 -0.165 0.000 2.566 246 I HA 0.163 4.332 4.170 -0.001 0.000 0.303 246 I C 0.398 176.475 176.117 -0.066 0.000 0.983 246 I CA -0.531 60.695 61.300 -0.124 0.000 1.235 246 I CB 1.278 39.196 38.000 -0.135 0.000 1.386 246 I HN 0.540 nan 8.210 nan 0.000 0.494 247 E N 5.280 125.465 120.200 -0.026 0.000 2.299 247 E HA 0.166 4.515 4.350 -0.001 0.000 0.272 247 E C -0.530 176.087 176.600 0.028 0.000 1.043 247 E CA 0.016 56.426 56.400 0.016 0.000 0.895 247 E CB 0.423 30.154 29.700 0.051 0.000 1.011 247 E HN 0.270 nan 8.360 nan 0.000 0.432 248 R N 3.689 124.199 120.500 0.018 0.000 2.500 248 R HA 0.201 4.540 4.340 -0.001 0.000 0.275 248 R C -0.110 176.289 176.300 0.166 0.000 1.051 248 R CA -0.744 55.353 56.100 -0.005 0.000 1.088 248 R CB 0.440 30.707 30.300 -0.055 0.000 1.063 248 R HN 0.567 nan 8.270 nan 0.000 0.511 249 W N 1.508 122.803 121.300 -0.008 0.000 2.131 249 W HA 0.084 4.743 4.660 -0.001 0.000 0.357 249 W C -1.751 174.766 176.519 -0.003 0.000 1.312 249 W CA -1.503 55.839 57.345 -0.005 0.000 1.334 249 W CB -1.165 28.292 29.460 -0.005 0.000 1.238 249 W HN 0.337 nan 8.180 nan 0.000 0.626 250 P HA 0.294 nan 4.420 nan 0.000 0.271 250 P C 0.670 178.050 177.300 0.132 0.000 1.216 250 P CA 1.682 64.854 63.100 0.121 0.000 0.776 250 P CB 0.807 32.539 31.700 0.054 0.000 0.881 251 G N 2.321 111.176 108.800 0.092 0.000 3.349 251 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.202 251 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.202 251 G C 0.035 174.974 174.900 0.065 0.000 1.588 251 G CA -0.395 44.752 45.100 0.078 0.000 1.198 251 G HN 0.490 nan 8.290 nan 0.000 0.588 252 M N 4.384 124.030 119.600 0.076 0.000 2.611 252 M HA 0.222 4.702 4.480 -0.001 0.000 0.361 252 M C -1.128 175.187 176.300 0.025 0.000 1.761 252 M CA -0.304 55.018 55.300 0.036 0.000 1.145 252 M CB -0.360 32.245 32.600 0.009 0.000 2.121 252 M HN 0.410 nan 8.290 nan 0.000 0.465 253 P HA 0.000 nan 4.420 nan 0.000 0.216 253 P CA 0.000 63.107 63.100 0.012 0.000 0.800 253 P CB 0.000 31.706 31.700 0.009 0.000 0.726