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 2wv0_1_C DATA FIRST_RESID 1 DATA SEQUENCE MNINKQSPIP IYYQIMEQLK TQIKNGELQP DMPLPSEREY AEQFGISRMT DATA SEQUENCE VRQALSNLVN EGLLYRLKGR GTFVSKPKME QALQGLTSFT EDMKSRGMTP DATA SEQUENCE GSRLIDYQLI DSTEELAAIL GCGHPSSIHK ITRVRLANDI PMAIESSHIP DATA SEQUENCE FELAGELNES HFQSSIYDHI ERYNSIPISR AKQELEPSAA TTEEANILGI DATA SEQUENCE QKGAPVLLIK RTTYLQNGTA FEHAKSVYRG DRYTFVHYMD RL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.456 176.300 0.260 0.000 1.140 1 M CA 0.000 55.400 55.300 0.166 0.000 0.988 1 M CB 0.000 32.725 32.600 0.209 0.000 1.302 2 N N 3.810 122.639 118.700 0.215 0.000 2.446 2 N HA 0.723 5.463 4.740 -0.000 0.000 0.272 2 N C -1.836 173.702 175.510 0.047 0.000 1.127 2 N CA -0.756 52.423 53.050 0.215 0.000 0.896 2 N CB 1.805 40.375 38.487 0.139 0.000 1.658 2 N HN 0.614 nan 8.380 nan 0.000 0.483 3 I N 0.028 120.579 120.570 -0.032 0.000 2.525 3 I HA 0.593 4.763 4.170 -0.000 0.000 0.301 3 I C -0.731 175.352 176.117 -0.057 0.000 0.992 3 I CA -0.550 60.661 61.300 -0.148 0.000 1.162 3 I CB 1.742 39.518 38.000 -0.372 0.000 1.332 3 I HN 0.372 nan 8.210 nan 0.000 0.458 4 N N 4.843 123.508 118.700 -0.058 0.000 2.469 4 N HA 0.246 4.986 4.740 -0.000 0.000 0.253 4 N C -0.131 175.359 175.510 -0.033 0.000 0.970 4 N CA -0.656 52.376 53.050 -0.030 0.000 0.940 4 N CB 1.954 40.428 38.487 -0.022 0.000 1.128 4 N HN 0.656 nan 8.380 nan 0.000 0.503 5 K N 0.752 121.141 120.400 -0.019 0.000 2.217 5 K HA -0.040 4.280 4.320 -0.000 0.000 0.202 5 K C 0.929 177.521 176.600 -0.013 0.000 1.051 5 K CA 0.876 57.154 56.287 -0.015 0.000 0.952 5 K CB 0.268 32.768 32.500 0.000 0.000 0.736 5 K HN 0.369 nan 8.250 nan 0.000 0.453 6 Q N 0.307 120.100 119.800 -0.012 0.000 2.403 6 Q HA 0.079 4.419 4.340 -0.000 0.000 0.203 6 Q C 0.379 176.368 176.000 -0.019 0.000 0.932 6 Q CA 0.170 55.966 55.803 -0.012 0.000 0.945 6 Q CB 0.607 29.341 28.738 -0.007 0.000 1.045 6 Q HN 0.016 nan 8.270 nan 0.000 0.511 7 S N 2.476 118.161 115.700 -0.026 0.000 2.548 7 S HA 0.171 4.641 4.470 -0.000 0.000 0.277 7 S C -1.443 173.130 174.600 -0.044 0.000 1.315 7 S CA -1.264 56.915 58.200 -0.035 0.000 1.050 7 S CB 0.811 63.987 63.200 -0.039 0.000 0.918 7 S HN 0.025 nan 8.310 nan 0.000 0.497 8 P HA 0.039 nan 4.420 nan 0.000 0.231 8 P C -0.046 177.197 177.300 -0.096 0.000 1.158 8 P CA 0.580 63.643 63.100 -0.062 0.000 0.763 8 P CB -0.195 31.469 31.700 -0.060 0.000 0.805 9 I N 1.954 122.457 120.570 -0.111 0.000 2.396 9 I HA 0.175 4.345 4.170 -0.000 0.000 0.289 9 I C -2.103 173.937 176.117 -0.128 0.000 1.056 9 I CA -2.573 58.621 61.300 -0.176 0.000 1.365 9 I CB 0.361 38.267 38.000 -0.157 0.000 1.407 9 I HN -0.238 nan 8.210 nan 0.000 0.509 10 P HA 0.099 nan 4.420 nan 0.000 0.268 10 P C 0.834 178.091 177.300 -0.072 0.000 1.208 10 P CA 0.012 63.075 63.100 -0.061 0.000 0.777 10 P CB 0.866 32.565 31.700 -0.002 0.000 0.875 11 I N 1.371 121.932 120.570 -0.015 0.000 2.179 11 I HA -0.301 3.869 4.170 -0.000 0.000 0.242 11 I C 2.293 178.365 176.117 -0.076 0.000 1.088 11 I CA 1.746 63.011 61.300 -0.058 0.000 1.357 11 I CB -0.795 37.184 38.000 -0.035 0.000 1.051 11 I HN 0.494 nan 8.210 nan 0.000 0.409 12 Y N 0.110 120.389 120.300 -0.035 0.000 2.207 12 Y HA -0.365 4.185 4.550 -0.000 0.000 0.287 12 Y C 2.467 178.352 175.900 -0.025 0.000 1.156 12 Y CA 1.552 59.626 58.100 -0.042 0.000 1.182 12 Y CB -1.424 37.029 38.460 -0.011 0.000 0.979 12 Y HN 0.210 nan 8.280 nan 0.000 0.521 13 Y N 1.446 121.097 120.300 -1.081 0.000 2.242 13 Y HA -0.200 4.350 4.550 -0.000 0.000 0.291 13 Y C 2.432 178.094 175.900 -0.396 0.000 1.137 13 Y CA 2.044 59.636 58.100 -0.847 0.000 1.181 13 Y CB -0.278 37.719 38.460 -0.772 0.000 0.989 13 Y HN 0.297 nan 8.280 nan 0.000 0.527 14 Q N -0.104 119.620 119.800 -0.127 0.000 2.167 14 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 14 Q C 2.228 178.087 176.000 -0.235 0.000 0.970 14 Q CA 1.812 57.536 55.803 -0.132 0.000 0.855 14 Q CB -0.069 28.588 28.738 -0.135 0.000 0.911 14 Q HN 0.575 nan 8.270 nan 0.000 0.438 15 I N 0.243 120.644 120.570 -0.281 0.000 2.163 15 I HA -0.288 3.882 4.170 -0.000 0.000 0.240 15 I C 2.392 178.366 176.117 -0.237 0.000 1.081 15 I CA 1.069 62.190 61.300 -0.299 0.000 1.353 15 I CB -0.253 37.575 38.000 -0.287 0.000 1.054 15 I HN 0.276 nan 8.210 nan 0.000 0.407 16 M N 0.160 119.614 119.600 -0.244 0.000 2.089 16 M HA -0.254 4.226 4.480 -0.000 0.000 0.257 16 M C 2.264 178.424 176.300 -0.235 0.000 1.071 16 M CA 1.796 56.959 55.300 -0.229 0.000 1.096 16 M CB -0.494 31.936 32.600 -0.283 0.000 1.330 16 M HN 0.176 nan 8.290 nan 0.000 0.403 17 E N 0.190 120.209 120.200 -0.302 0.000 2.110 17 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 17 E C 1.926 178.452 176.600 -0.124 0.000 0.988 17 E CA 1.289 57.556 56.400 -0.223 0.000 0.804 17 E CB -0.349 29.218 29.700 -0.221 0.000 0.745 17 E HN 0.647 nan 8.360 nan 0.000 0.458 18 Q N -0.000 119.731 119.800 -0.115 0.000 2.187 18 Q HA 0.047 4.387 4.340 -0.000 0.000 0.199 18 Q C 2.421 178.401 176.000 -0.034 0.000 0.957 18 Q CA 0.430 56.198 55.803 -0.057 0.000 0.857 18 Q CB 0.082 28.794 28.738 -0.043 0.000 0.929 18 Q HN 0.228 nan 8.270 nan 0.000 0.453 19 L N 0.640 121.826 121.223 -0.063 0.000 2.046 19 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 19 L C 2.198 179.055 176.870 -0.022 0.000 1.077 19 L CA 1.318 56.136 54.840 -0.036 0.000 0.747 19 L CB -0.347 41.669 42.059 -0.072 0.000 0.896 19 L HN 0.174 nan 8.230 nan 0.000 0.432 20 K N -0.681 119.692 120.400 -0.045 0.000 2.147 20 K HA -0.125 4.195 4.320 -0.000 0.000 0.205 20 K C 2.025 178.615 176.600 -0.016 0.000 1.049 20 K CA 1.676 57.944 56.287 -0.032 0.000 0.936 20 K CB -0.219 32.249 32.500 -0.053 0.000 0.722 20 K HN 0.308 nan 8.250 nan 0.000 0.446 21 T N 1.455 115.998 114.554 -0.018 0.000 2.777 21 T HA -0.129 4.221 4.350 -0.000 0.000 0.266 21 T C 1.841 176.546 174.700 0.009 0.000 1.040 21 T CA 1.033 63.130 62.100 -0.004 0.000 1.141 21 T CB -0.054 68.812 68.868 -0.004 0.000 0.868 21 T HN 0.269 nan 8.240 nan 0.000 0.444 22 Q N 0.223 120.032 119.800 0.016 0.000 2.084 22 Q HA -0.045 4.295 4.340 -0.000 0.000 0.202 22 Q C 2.387 178.403 176.000 0.027 0.000 0.978 22 Q CA 1.226 57.046 55.803 0.029 0.000 0.844 22 Q CB -0.376 28.390 28.738 0.046 0.000 0.898 22 Q HN 0.534 nan 8.270 nan 0.000 0.426 23 I N 0.972 121.556 120.570 0.023 0.000 2.226 23 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 23 I C 2.804 178.933 176.117 0.020 0.000 1.100 23 I CA 1.749 63.065 61.300 0.026 0.000 1.374 23 I CB -0.444 37.571 38.000 0.025 0.000 1.057 23 I HN 0.164 nan 8.210 nan 0.000 0.413 24 K N 0.355 120.763 120.400 0.013 0.000 2.155 24 K HA -0.122 4.198 4.320 -0.000 0.000 0.203 24 K C 1.740 178.347 176.600 0.011 0.000 1.052 24 K CA 1.492 57.785 56.287 0.010 0.000 0.948 24 K CB -0.997 31.506 32.500 0.006 0.000 0.728 24 K HN 0.330 nan 8.250 nan 0.000 0.448 25 N N -0.490 118.218 118.700 0.014 0.000 2.084 25 N HA -0.057 4.683 4.740 -0.000 0.000 0.190 25 N C 1.660 177.179 175.510 0.016 0.000 1.030 25 N CA 2.039 55.097 53.050 0.015 0.000 0.849 25 N CB 0.084 38.582 38.487 0.018 0.000 1.012 25 N HN 0.712 nan 8.380 nan 0.000 0.423 26 G N -0.007 108.804 108.800 0.019 0.000 2.218 26 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.216 26 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.216 26 G C 0.888 175.802 174.900 0.023 0.000 0.994 26 G CA 0.432 45.544 45.100 0.020 0.000 0.637 26 G HN 0.367 nan 8.290 nan 0.000 0.505 27 E N -0.259 119.956 120.200 0.024 0.000 2.118 27 E HA 0.016 4.366 4.350 -0.000 0.000 0.195 27 E C 0.920 177.538 176.600 0.031 0.000 0.992 27 E CA 0.743 57.159 56.400 0.026 0.000 0.804 27 E CB -0.001 29.717 29.700 0.031 0.000 0.741 27 E HN 0.539 nan 8.360 nan 0.000 0.458 28 L N 1.547 122.791 121.223 0.036 0.000 2.272 28 L HA 0.256 4.596 4.340 -0.000 0.000 0.289 28 L C -0.218 176.676 176.870 0.041 0.000 1.032 28 L CA -0.684 54.180 54.840 0.040 0.000 0.810 28 L CB 1.411 43.499 42.059 0.048 0.000 1.205 28 L HN -0.051 nan 8.230 nan 0.000 0.422 29 Q N 4.872 124.699 119.800 0.044 0.000 2.222 29 Q HA 0.406 4.746 4.340 -0.000 0.000 0.252 29 Q C -2.396 173.646 176.000 0.070 0.000 0.926 29 Q CA -1.801 54.031 55.803 0.049 0.000 0.899 29 Q CB 1.542 30.305 28.738 0.042 0.000 1.250 29 Q HN 0.196 nan 8.270 nan 0.000 0.441 30 P HA -0.070 nan 4.420 nan 0.000 0.262 30 P C -0.825 176.551 177.300 0.127 0.000 1.182 30 P CA 0.665 63.825 63.100 0.099 0.000 0.761 30 P CB 0.386 32.130 31.700 0.073 0.000 0.795 31 D N -0.127 120.392 120.400 0.198 0.000 3.079 31 D HA -0.141 4.499 4.640 -0.000 0.000 0.214 31 D C -0.126 176.322 176.300 0.247 0.000 1.145 31 D CA 1.115 55.263 54.000 0.247 0.000 0.958 31 D CB -0.725 40.175 40.800 0.167 0.000 1.117 31 D HN 0.323 nan 8.370 nan 0.000 0.416 32 M N 0.433 120.156 119.600 0.205 0.000 2.318 32 M HA 0.339 4.819 4.480 -0.000 0.000 0.347 32 M C -2.099 174.282 176.300 0.136 0.000 1.175 32 M CA -1.863 53.545 55.300 0.179 0.000 1.075 32 M CB 0.817 33.470 32.600 0.088 0.000 1.614 32 M HN -0.256 nan 8.290 nan 0.000 0.456 33 P HA 0.279 nan 4.420 nan 0.000 0.271 33 P C -0.769 176.393 177.300 -0.231 0.000 1.218 33 P CA -0.429 62.466 63.100 -0.341 0.000 0.780 33 P CB 0.593 32.099 31.700 -0.325 0.000 0.901 34 L N 4.823 125.877 121.223 -0.282 0.000 2.439 34 L HA 0.458 4.798 4.340 -0.000 0.000 0.259 34 L C -1.748 174.991 176.870 -0.218 0.000 1.129 34 L CA -1.705 53.048 54.840 -0.144 0.000 0.803 34 L CB -0.852 41.198 42.059 -0.015 0.000 1.161 34 L HN 0.326 nan 8.230 nan 0.000 0.462 35 P HA 0.117 nan 4.420 nan 0.000 0.269 35 P C -0.677 176.409 177.300 -0.357 0.000 1.217 35 P CA -0.390 62.441 63.100 -0.448 0.000 0.783 35 P CB 0.342 31.550 31.700 -0.820 0.000 0.898 36 S N -0.058 115.487 115.700 -0.259 0.000 2.641 36 S HA 0.106 4.576 4.470 -0.000 0.000 0.261 36 S C 1.137 175.712 174.600 -0.041 0.000 1.257 36 S CA -0.286 57.836 58.200 -0.129 0.000 0.983 36 S CB 0.296 63.433 63.200 -0.105 0.000 0.990 36 S HN 0.447 nan 8.310 nan 0.000 0.572 37 E N 0.861 121.079 120.200 0.030 0.000 2.058 37 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 37 E C 2.827 179.472 176.600 0.074 0.000 0.997 37 E CA 1.488 57.946 56.400 0.097 0.000 0.801 37 E CB -0.500 29.238 29.700 0.064 0.000 0.746 37 E HN 0.747 nan 8.360 nan 0.000 0.450 38 R N 1.526 122.035 120.500 0.015 0.000 2.083 38 R HA -0.219 4.121 4.340 -0.000 0.000 0.237 38 R C 1.880 178.164 176.300 -0.027 0.000 1.137 38 R CA 2.044 58.144 56.100 -0.001 0.000 0.951 38 R CB -1.367 28.921 30.300 -0.020 0.000 0.851 38 R HN 0.284 nan 8.270 nan 0.000 0.434 39 E N -0.945 119.202 120.200 -0.089 0.000 2.031 39 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 39 E C 2.052 178.548 176.600 -0.174 0.000 0.994 39 E CA 1.447 57.746 56.400 -0.169 0.000 0.800 39 E CB -0.230 29.310 29.700 -0.267 0.000 0.752 39 E HN 0.694 nan 8.360 nan 0.000 0.447 40 Y N 0.532 120.770 120.300 -0.104 0.000 2.128 40 Y HA -0.235 4.315 4.550 -0.000 0.000 0.284 40 Y C 2.346 178.200 175.900 -0.076 0.000 1.154 40 Y CA 1.075 59.093 58.100 -0.137 0.000 1.149 40 Y CB -0.929 37.564 38.460 0.055 0.000 0.976 40 Y HN 0.061 nan 8.280 nan 0.000 0.505 41 A N 0.133 123.067 122.820 0.190 0.000 1.883 41 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 41 A C 2.254 179.887 177.584 0.082 0.000 1.186 41 A CA 2.605 54.736 52.037 0.157 0.000 0.624 41 A CB -1.216 17.849 19.000 0.108 0.000 0.822 41 A HN 0.493 nan 8.150 nan 0.000 0.444 42 E N -1.557 118.649 120.200 0.010 0.000 2.106 42 E HA -0.082 4.268 4.350 -0.000 0.000 0.192 42 E C 2.294 178.860 176.600 -0.057 0.000 0.984 42 E CA 2.293 58.682 56.400 -0.019 0.000 0.806 42 E CB -1.455 28.221 29.700 -0.040 0.000 0.750 42 E HN 0.956 nan 8.360 nan 0.000 0.458 43 Q N -0.384 119.322 119.800 -0.156 0.000 1.975 43 Q HA -0.065 4.275 4.340 -0.000 0.000 0.205 43 Q C 2.165 178.042 176.000 -0.204 0.000 0.990 43 Q CA 1.927 57.559 55.803 -0.285 0.000 0.845 43 Q CB -0.999 27.401 28.738 -0.562 0.000 0.913 43 Q HN 0.747 nan 8.270 nan 0.000 0.420 44 F N -0.165 119.826 119.950 0.068 0.000 2.558 44 F HA 0.397 4.924 4.527 -0.000 0.000 0.298 44 F C 1.817 177.638 175.800 0.035 0.000 1.119 44 F CA 0.368 58.397 58.000 0.048 0.000 1.451 44 F CB -0.267 38.761 39.000 0.047 0.000 1.091 44 F HN 0.480 nan 8.300 nan 0.000 0.563 45 G N 1.869 110.778 108.800 0.182 0.000 2.324 45 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.292 45 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.292 45 G C -0.064 174.912 174.900 0.127 0.000 1.079 45 G CA 0.405 45.576 45.100 0.119 0.000 1.026 45 G HN 0.545 nan 8.290 nan 0.000 0.506 46 I N -2.894 117.767 120.570 0.152 0.000 3.042 46 I HA 0.841 5.011 4.170 -0.000 0.000 0.310 46 I C 0.603 176.780 176.117 0.100 0.000 1.117 46 I CA -0.961 60.410 61.300 0.118 0.000 1.003 46 I CB 1.894 39.967 38.000 0.122 0.000 1.228 46 I HN 0.312 nan 8.210 nan 0.000 0.443 47 S N 1.432 117.176 115.700 0.073 0.000 2.558 47 S HA 0.236 4.706 4.470 -0.000 0.000 0.288 47 S C 1.380 176.022 174.600 0.070 0.000 1.318 47 S CA 0.131 58.366 58.200 0.059 0.000 1.056 47 S CB 1.132 64.357 63.200 0.042 0.000 0.853 47 S HN 1.035 nan 8.310 nan 0.000 0.505 48 R N 2.200 122.736 120.500 0.059 0.000 2.105 48 R HA -0.066 4.274 4.340 -0.000 0.000 0.239 48 R C 2.096 178.427 176.300 0.052 0.000 1.135 48 R CA 2.057 58.194 56.100 0.063 0.000 0.967 48 R CB -1.410 28.917 30.300 0.045 0.000 0.861 48 R HN 0.787 nan 8.270 nan 0.000 0.442 49 M N 0.997 120.617 119.600 0.034 0.000 2.279 49 M HA -0.074 4.406 4.480 -0.000 0.000 0.264 49 M C 2.075 178.384 176.300 0.015 0.000 1.062 49 M CA 2.054 57.364 55.300 0.017 0.000 1.099 49 M CB -1.139 31.465 32.600 0.006 0.000 1.394 49 M HN 0.427 nan 8.290 nan 0.000 0.426 50 T N 0.423 114.999 114.554 0.036 0.000 2.857 50 T HA -0.025 4.325 4.350 -0.000 0.000 0.266 50 T C 2.105 176.843 174.700 0.064 0.000 1.048 50 T CA 0.992 63.122 62.100 0.050 0.000 1.139 50 T CB -0.203 68.705 68.868 0.067 0.000 0.874 50 T HN 0.158 nan 8.240 nan 0.000 0.455 51 V N 1.585 121.544 119.914 0.075 0.000 2.358 51 V HA -0.140 3.980 4.120 -0.000 0.000 0.246 51 V C 2.616 178.742 176.094 0.053 0.000 1.047 51 V CA 1.634 63.981 62.300 0.079 0.000 1.035 51 V CB -0.611 31.302 31.823 0.150 0.000 0.658 51 V HN 0.353 nan 8.190 nan 0.000 0.452 52 R N -0.048 120.478 120.500 0.043 0.000 2.091 52 R HA -0.254 4.085 4.340 -0.000 0.000 0.238 52 R C 2.430 178.729 176.300 -0.002 0.000 1.136 52 R CA 2.146 58.259 56.100 0.022 0.000 0.959 52 R CB -0.305 30.003 30.300 0.013 0.000 0.856 52 R HN 0.625 nan 8.270 nan 0.000 0.437 53 Q N -0.351 119.433 119.800 -0.028 0.000 2.096 53 Q HA -0.186 4.154 4.340 -0.000 0.000 0.204 53 Q C 1.864 177.848 176.000 -0.026 0.000 0.982 53 Q CA 1.854 57.595 55.803 -0.103 0.000 0.850 53 Q CB -0.110 28.485 28.738 -0.238 0.000 0.901 53 Q HN 0.494 nan 8.270 nan 0.000 0.422 54 A N 0.557 123.422 122.820 0.075 0.000 1.855 54 A HA -0.134 4.186 4.320 -0.000 0.000 0.215 54 A C 2.035 179.645 177.584 0.043 0.000 1.191 54 A CA 1.159 53.271 52.037 0.125 0.000 0.613 54 A CB -0.756 18.278 19.000 0.056 0.000 0.829 54 A HN 0.427 nan 8.150 nan 0.000 0.442 55 L N -0.292 120.941 121.223 0.016 0.000 2.042 55 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 55 L C 2.883 179.765 176.870 0.020 0.000 1.076 55 L CA 1.562 56.409 54.840 0.013 0.000 0.749 55 L CB -0.640 41.433 42.059 0.023 0.000 0.893 55 L HN 0.333 nan 8.230 nan 0.000 0.432 56 S N 0.064 115.774 115.700 0.016 0.000 2.359 56 S HA -0.161 4.309 4.470 -0.000 0.000 0.224 56 S C 1.750 176.363 174.600 0.022 0.000 1.035 56 S CA 1.428 59.636 58.200 0.015 0.000 1.018 56 S CB -0.387 62.811 63.200 -0.003 0.000 0.876 56 S HN 0.442 nan 8.310 nan 0.000 0.448 57 N N 1.608 120.323 118.700 0.025 0.000 2.149 57 N HA -0.016 4.724 4.740 -0.000 0.000 0.188 57 N C 1.619 177.154 175.510 0.042 0.000 1.019 57 N CA 0.915 53.992 53.050 0.044 0.000 0.857 57 N CB -0.559 37.983 38.487 0.092 0.000 0.997 57 N HN 0.360 nan 8.380 nan 0.000 0.426 58 L N 0.048 121.291 121.223 0.034 0.000 2.156 58 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 58 L C 2.182 179.079 176.870 0.046 0.000 1.095 58 L CA 0.418 55.275 54.840 0.028 0.000 0.770 58 L CB -0.292 41.773 42.059 0.011 0.000 0.914 58 L HN -0.044 nan 8.230 nan 0.000 0.439 59 V N 0.248 120.194 119.914 0.052 0.000 2.295 59 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 59 V C 2.187 178.323 176.094 0.071 0.000 1.049 59 V CA 1.853 64.198 62.300 0.076 0.000 1.024 59 V CB -0.632 31.235 31.823 0.073 0.000 0.648 59 V HN 0.501 nan 8.190 nan 0.000 0.447 60 N N 0.092 118.823 118.700 0.053 0.000 2.205 60 N HA -0.169 4.571 4.740 -0.000 0.000 0.186 60 N C 1.766 177.304 175.510 0.046 0.000 1.015 60 N CA 1.242 54.320 53.050 0.046 0.000 0.862 60 N CB -0.246 38.262 38.487 0.036 0.000 0.986 60 N HN 0.603 nan 8.380 nan 0.000 0.429 61 E N -0.586 119.642 120.200 0.046 0.000 2.371 61 E HA 0.055 4.405 4.350 -0.000 0.000 0.194 61 E C 0.831 177.458 176.600 0.045 0.000 1.012 61 E CA 0.442 56.867 56.400 0.041 0.000 0.860 61 E CB 0.106 29.826 29.700 0.033 0.000 0.811 61 E HN 0.434 nan 8.360 nan 0.000 0.502 62 G N 0.716 109.553 108.800 0.061 0.000 2.157 62 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.239 62 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.239 62 G C 0.754 175.704 174.900 0.084 0.000 0.982 62 G CA 0.185 45.328 45.100 0.072 0.000 0.650 62 G HN 0.146 nan 8.290 nan 0.000 0.527 63 L N -0.319 120.948 121.223 0.073 0.000 2.209 63 L HA 0.479 4.819 4.340 -0.000 0.000 0.207 63 L C 1.671 178.604 176.870 0.106 0.000 1.094 63 L CA 1.166 56.050 54.840 0.072 0.000 0.790 63 L CB -0.392 41.690 42.059 0.038 0.000 0.932 63 L HN 0.409 nan 8.230 nan 0.000 0.447 64 L N -1.995 119.295 121.223 0.112 0.000 2.303 64 L HA 0.398 4.738 4.340 -0.000 0.000 0.266 64 L C -0.740 176.264 176.870 0.222 0.000 1.011 64 L CA -1.055 53.857 54.840 0.119 0.000 0.818 64 L CB 1.912 43.998 42.059 0.045 0.000 1.326 64 L HN 0.043 nan 8.230 nan 0.000 0.435 65 Y N -1.036 119.348 120.300 0.140 0.000 2.638 65 Y HA 0.788 5.338 4.550 -0.000 0.000 0.339 65 Y C -0.925 175.117 175.900 0.236 0.000 1.084 65 Y CA -1.325 56.861 58.100 0.143 0.000 1.068 65 Y CB 1.472 39.991 38.460 0.098 0.000 1.294 65 Y HN 0.349 nan 8.280 nan 0.000 0.480 66 R N 0.612 121.307 120.500 0.325 0.000 2.888 66 R HA 0.561 4.901 4.340 -0.000 0.000 0.266 66 R C -0.995 175.505 176.300 0.333 0.000 1.020 66 R CA -0.783 55.487 56.100 0.283 0.000 0.963 66 R CB 1.979 32.378 30.300 0.164 0.000 1.197 66 R HN 0.636 nan 8.270 nan 0.000 0.481 67 L N 0.949 122.354 121.223 0.303 0.000 3.405 67 L HA 0.314 4.654 4.340 -0.000 0.000 0.176 67 L C 1.960 178.912 176.870 0.137 0.000 1.340 67 L CA 1.489 56.444 54.840 0.193 0.000 0.975 67 L CB -1.008 41.138 42.059 0.145 0.000 1.509 67 L HN 0.738 nan 8.230 nan 0.000 0.646 68 K N -0.398 120.084 120.400 0.137 0.000 2.306 68 K HA 0.548 4.868 4.320 -0.000 0.000 0.200 68 K C 1.113 177.760 176.600 0.079 0.000 1.083 68 K CA 0.626 56.967 56.287 0.090 0.000 0.959 68 K CB -1.050 31.494 32.500 0.072 0.000 0.994 68 K HN 0.413 nan 8.250 nan 0.000 0.492 69 G N -0.839 108.014 108.800 0.089 0.000 2.510 69 G HA2 0.397 4.357 3.960 -0.000 0.000 0.280 69 G HA3 0.397 4.357 3.960 -0.000 0.000 0.280 69 G C 1.142 176.067 174.900 0.042 0.000 1.386 69 G CA 0.464 45.596 45.100 0.052 0.000 1.047 69 G HN 0.675 nan 8.290 nan 0.000 0.527 70 R N -0.712 119.798 120.500 0.016 0.000 2.339 70 R HA 0.278 4.618 4.340 -0.000 0.000 0.199 70 R C 1.392 177.678 176.300 -0.024 0.000 1.018 70 R CA 0.863 56.967 56.100 0.006 0.000 1.036 70 R CB -1.007 29.294 30.300 0.003 0.000 0.899 70 R HN 0.999 nan 8.270 nan 0.000 0.473 71 G N 0.990 109.758 108.800 -0.053 0.000 2.398 71 G HA2 0.366 4.326 3.960 -0.000 0.000 0.246 71 G HA3 0.366 4.326 3.960 -0.000 0.000 0.246 71 G C 0.319 175.049 174.900 -0.284 0.000 1.289 71 G CA 0.588 45.575 45.100 -0.188 0.000 0.869 71 G HN 0.616 nan 8.290 nan 0.000 0.543 72 T N -0.882 113.425 114.554 -0.411 0.000 2.945 72 T HA 0.774 5.124 4.350 -0.000 0.000 0.286 72 T C -0.608 173.602 174.700 -0.816 0.000 1.025 72 T CA -0.755 61.106 62.100 -0.397 0.000 1.039 72 T CB 1.567 70.338 68.868 -0.161 0.000 1.068 72 T HN 0.298 nan 8.240 nan 0.000 0.497 73 F N -0.603 119.090 119.950 -0.429 0.000 2.599 73 F HA 0.540 5.067 4.527 -0.000 0.000 0.311 73 F C -0.335 175.237 175.800 -0.380 0.000 1.076 73 F CA -1.547 56.160 58.000 -0.488 0.000 0.937 73 F CB 1.930 40.417 39.000 -0.855 0.000 1.282 73 F HN 0.367 nan 8.300 nan 0.000 0.460 74 V N 1.741 121.688 119.914 0.056 0.000 2.521 74 V HA 0.114 4.234 4.120 -0.000 0.000 0.286 74 V C 0.130 176.394 176.094 0.284 0.000 1.034 74 V CA -0.409 61.964 62.300 0.123 0.000 1.045 74 V CB 0.580 32.466 31.823 0.104 0.000 0.974 74 V HN 0.784 nan 8.190 nan 0.000 0.480 75 S N 3.883 119.769 115.700 0.310 0.000 2.533 75 S HA 0.355 4.825 4.470 -0.000 0.000 0.282 75 S C 0.628 175.329 174.600 0.169 0.000 1.304 75 S CA -0.395 57.998 58.200 0.323 0.000 1.063 75 S CB 0.472 63.806 63.200 0.224 0.000 0.881 75 S HN 0.907 nan 8.310 nan 0.000 0.493 76 K N 4.319 124.789 120.400 0.118 0.000 2.349 76 K HA 0.356 4.676 4.320 -0.000 0.000 0.289 76 K C -2.218 174.399 176.600 0.029 0.000 1.064 76 K CA -1.720 54.601 56.287 0.057 0.000 0.947 76 K CB -1.112 31.404 32.500 0.027 0.000 1.007 76 K HN 0.552 nan 8.250 nan 0.000 0.478 77 P HA 0.268 nan 4.420 nan 0.000 0.271 77 P C -0.277 177.022 177.300 -0.001 0.000 1.216 77 P CA -0.283 62.825 63.100 0.013 0.000 0.776 77 P CB 0.642 32.348 31.700 0.010 0.000 0.881 78 K N 3.249 123.646 120.400 -0.006 0.000 2.285 78 K HA 0.316 4.636 4.320 -0.000 0.000 0.286 78 K C 0.590 177.183 176.600 -0.013 0.000 1.072 78 K CA -0.308 55.971 56.287 -0.013 0.000 0.913 78 K CB 0.008 32.501 32.500 -0.013 0.000 1.067 78 K HN 0.404 nan 8.250 nan 0.000 0.479 79 M N 0.811 120.399 119.600 -0.020 0.000 2.313 79 M HA 0.130 4.610 4.480 -0.000 0.000 0.273 79 M C 1.161 177.441 176.300 -0.034 0.000 1.049 79 M CA 0.212 55.498 55.300 -0.023 0.000 1.004 79 M CB 0.404 32.992 32.600 -0.021 0.000 1.461 79 M HN 0.830 nan 8.290 nan 0.000 0.514 80 E N 0.748 120.926 120.200 -0.037 0.000 2.028 80 E HA -0.219 4.131 4.350 -0.000 0.000 0.191 80 E C 1.803 178.384 176.600 -0.032 0.000 0.988 80 E CA 1.396 57.765 56.400 -0.051 0.000 0.799 80 E CB 0.098 29.771 29.700 -0.045 0.000 0.755 80 E HN 0.421 nan 8.360 nan 0.000 0.447 81 Q N 0.548 120.350 119.800 0.002 0.000 2.124 81 Q HA -0.079 4.261 4.340 -0.000 0.000 0.202 81 Q C 1.805 177.836 176.000 0.052 0.000 0.977 81 Q CA 1.737 57.565 55.803 0.042 0.000 0.850 81 Q CB -0.258 28.515 28.738 0.059 0.000 0.901 81 Q HN 0.236 nan 8.270 nan 0.000 0.429 82 A N -0.495 122.336 122.820 0.017 0.000 1.897 82 A HA -0.046 4.274 4.320 -0.000 0.000 0.215 82 A C 1.888 179.443 177.584 -0.047 0.000 1.181 82 A CA 1.270 53.313 52.037 0.011 0.000 0.620 82 A CB -0.367 18.626 19.000 -0.013 0.000 0.821 82 A HN 0.421 nan 8.150 nan 0.000 0.443 83 L N -1.963 119.194 121.223 -0.110 0.000 2.408 83 L HA 0.075 4.415 4.340 -0.000 0.000 0.215 83 L C 2.362 178.957 176.870 -0.459 0.000 1.081 83 L CA 0.495 55.215 54.840 -0.199 0.000 0.840 83 L CB 0.011 42.084 42.059 0.025 0.000 1.002 83 L HN 0.273 nan 8.230 nan 0.000 0.468 84 Q N -0.759 118.869 119.800 -0.286 0.000 2.322 84 Q HA 0.261 4.601 4.340 -0.000 0.000 0.250 84 Q C 0.899 176.914 176.000 0.025 0.000 0.853 84 Q CA 0.620 56.302 55.803 -0.201 0.000 0.951 84 Q CB 1.541 30.193 28.738 -0.143 0.000 1.114 84 Q HN 0.392 nan 8.270 nan 0.000 0.523 85 G N 0.326 109.196 108.800 0.117 0.000 3.175 85 G HA2 0.511 4.471 3.960 -0.000 0.000 0.153 85 G HA3 0.511 4.471 3.960 -0.000 0.000 0.153 85 G C -1.390 173.688 174.900 0.296 0.000 1.216 85 G CA -0.273 44.945 45.100 0.198 0.000 0.943 85 G HN 0.083 nan 8.290 nan 0.000 0.611 86 L N 1.366 122.721 121.223 0.221 0.000 2.404 86 L HA 0.656 4.996 4.340 -0.000 0.000 0.272 86 L C 0.029 177.047 176.870 0.247 0.000 0.980 86 L CA -0.358 54.626 54.840 0.240 0.000 0.836 86 L CB 1.586 43.782 42.059 0.229 0.000 1.238 86 L HN 0.724 nan 8.230 nan 0.000 0.408 87 T N 0.820 115.516 114.554 0.238 0.000 2.918 87 T HA 0.757 5.107 4.350 -0.000 0.000 0.286 87 T C 0.279 175.083 174.700 0.173 0.000 1.026 87 T CA -0.265 61.953 62.100 0.197 0.000 1.031 87 T CB 1.362 70.304 68.868 0.123 0.000 1.046 87 T HN 0.750 nan 8.240 nan 0.000 0.479 88 S N 1.301 117.042 115.700 0.069 0.000 2.641 88 S HA 0.324 4.794 4.470 -0.000 0.000 0.261 88 S C 0.893 175.467 174.600 -0.043 0.000 1.257 88 S CA -0.840 57.201 58.200 -0.265 0.000 0.983 88 S CB -0.015 63.031 63.200 -0.257 0.000 0.990 88 S HN 0.700 nan 8.310 nan 0.000 0.572 89 F N 1.285 121.143 119.950 -0.154 0.000 2.126 89 F HA -0.097 4.430 4.527 -0.000 0.000 0.299 89 F C 2.437 178.247 175.800 0.017 0.000 1.096 89 F CA 2.192 60.184 58.000 -0.014 0.000 1.255 89 F CB -1.063 37.923 39.000 -0.023 0.000 0.997 89 F HN 0.648 nan 8.300 nan 0.000 0.479 90 T N 0.123 114.702 114.554 0.041 0.000 2.746 90 T HA -0.203 4.147 4.350 -0.000 0.000 0.267 90 T C 1.683 176.335 174.700 -0.080 0.000 1.039 90 T CA 1.905 63.999 62.100 -0.011 0.000 1.142 90 T CB -0.327 68.599 68.868 0.096 0.000 0.866 90 T HN 0.414 nan 8.240 nan 0.000 0.444 91 E N 0.534 120.715 120.200 -0.031 0.000 2.107 91 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 91 E C 2.075 178.648 176.600 -0.045 0.000 0.982 91 E CA 0.776 57.169 56.400 -0.011 0.000 0.809 91 E CB -0.087 29.638 29.700 0.042 0.000 0.756 91 E HN 0.311 nan 8.360 nan 0.000 0.459 92 D N 0.548 120.903 120.400 -0.074 0.000 2.092 92 D HA -0.173 4.467 4.640 -0.000 0.000 0.193 92 D C 1.859 178.083 176.300 -0.126 0.000 0.994 92 D CA 1.180 55.141 54.000 -0.065 0.000 0.828 92 D CB 0.080 40.862 40.800 -0.029 0.000 0.963 92 D HN -0.015 nan 8.370 nan 0.000 0.450 93 M N 0.423 119.842 119.600 -0.303 0.000 2.108 93 M HA -0.105 4.375 4.480 -0.000 0.000 0.261 93 M C 2.134 178.360 176.300 -0.124 0.000 1.066 93 M CA 1.301 56.439 55.300 -0.270 0.000 1.107 93 M CB -0.877 31.444 32.600 -0.466 0.000 1.356 93 M HN 0.048 nan 8.290 nan 0.000 0.406 94 K N 0.131 120.471 120.400 -0.099 0.000 2.057 94 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 94 K C 2.023 178.607 176.600 -0.028 0.000 1.049 94 K CA 1.778 58.039 56.287 -0.043 0.000 0.931 94 K CB -0.278 32.209 32.500 -0.021 0.000 0.714 94 K HN 0.440 nan 8.250 nan 0.000 0.440 95 S N 0.715 116.397 115.700 -0.030 0.000 2.507 95 S HA -0.092 4.378 4.470 -0.000 0.000 0.235 95 S C 1.585 176.170 174.600 -0.024 0.000 0.988 95 S CA 0.720 58.907 58.200 -0.021 0.000 0.944 95 S CB -0.094 63.094 63.200 -0.020 0.000 0.762 95 S HN 0.225 nan 8.310 nan 0.000 0.526 96 R N 0.414 120.897 120.500 -0.029 0.000 2.334 96 R HA 0.328 4.668 4.340 -0.000 0.000 0.216 96 R C 1.294 177.586 176.300 -0.014 0.000 0.905 96 R CA 0.357 56.444 56.100 -0.022 0.000 1.064 96 R CB 0.013 30.302 30.300 -0.018 0.000 1.046 96 R HN 0.502 nan 8.270 nan 0.000 0.508 97 G N 1.553 110.345 108.800 -0.013 0.000 2.198 97 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.257 97 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.257 97 G C -0.005 174.889 174.900 -0.011 0.000 1.042 97 G CA 0.327 45.423 45.100 -0.005 0.000 0.791 97 G HN 0.184 nan 8.290 nan 0.000 0.502 98 M N -0.211 119.377 119.600 -0.020 0.000 2.664 98 M HA 0.471 4.951 4.480 -0.000 0.000 0.314 98 M C -0.007 176.280 176.300 -0.022 0.000 1.200 98 M CA -0.620 54.669 55.300 -0.018 0.000 0.916 98 M CB 2.164 34.758 32.600 -0.011 0.000 1.717 98 M HN 0.010 nan 8.290 nan 0.000 0.470 99 T N 3.465 118.016 114.554 -0.005 0.000 2.738 99 T HA 0.378 4.728 4.350 -0.000 0.000 0.298 99 T C -2.436 172.294 174.700 0.050 0.000 0.962 99 T CA -1.160 60.949 62.100 0.014 0.000 0.972 99 T CB 0.102 68.978 68.868 0.012 0.000 0.928 99 T HN 0.342 nan 8.240 nan 0.000 0.474 100 P HA 0.514 nan 4.420 nan 0.000 0.278 100 P C -0.053 177.371 177.300 0.206 0.000 1.238 100 P CA -0.141 63.060 63.100 0.169 0.000 0.794 100 P CB 1.412 33.173 31.700 0.102 0.000 0.955 101 G N 0.288 109.248 108.800 0.267 0.000 2.721 101 G HA2 0.642 4.602 3.960 -0.000 0.000 0.296 101 G HA3 0.642 4.602 3.960 -0.000 0.000 0.296 101 G C -1.638 173.316 174.900 0.089 0.000 1.383 101 G CA -0.567 44.625 45.100 0.154 0.000 0.788 101 G HN 0.479 nan 8.290 nan 0.000 0.500 102 S N -1.351 114.365 115.700 0.026 0.000 2.550 102 S HA 0.763 5.233 4.470 -0.000 0.000 0.270 102 S C -0.884 173.704 174.600 -0.021 0.000 1.145 102 S CA -0.918 57.254 58.200 -0.047 0.000 0.852 102 S CB 2.322 65.488 63.200 -0.057 0.000 1.119 102 S HN 1.070 nan 8.310 nan 0.000 0.465 103 R N 0.589 121.058 120.500 -0.051 0.000 2.574 103 R HA 0.693 5.033 4.340 -0.000 0.000 0.288 103 R C -1.588 174.678 176.300 -0.058 0.000 1.004 103 R CA -0.870 55.212 56.100 -0.030 0.000 0.895 103 R CB 0.700 30.984 30.300 -0.028 0.000 1.191 103 R HN 0.454 nan 8.270 nan 0.000 0.444 104 L N 4.415 125.615 121.223 -0.039 0.000 2.513 104 L HA 0.169 4.509 4.340 -0.000 0.000 0.272 104 L C 0.269 177.082 176.870 -0.094 0.000 1.187 104 L CA 0.468 55.244 54.840 -0.106 0.000 0.895 104 L CB 0.404 42.407 42.059 -0.093 0.000 1.147 104 L HN 0.927 nan 8.230 nan 0.000 0.483 105 I N 2.188 122.685 120.570 -0.121 0.000 2.556 105 I HA 0.150 4.320 4.170 -0.000 0.000 0.251 105 I C -0.042 176.021 176.117 -0.090 0.000 1.105 105 I CA 0.460 61.703 61.300 -0.094 0.000 1.436 105 I CB 0.243 38.184 38.000 -0.098 0.000 1.139 105 I HN 0.715 nan 8.210 nan 0.000 0.438 106 D N -1.247 119.080 120.400 -0.121 0.000 2.886 106 D HA 0.245 4.885 4.640 -0.000 0.000 0.216 106 D C -1.542 174.687 176.300 -0.119 0.000 1.256 106 D CA -0.444 53.497 54.000 -0.099 0.000 0.844 106 D CB 1.501 42.247 40.800 -0.090 0.000 1.669 106 D HN 0.013 nan 8.370 nan 0.000 0.513 107 Y N 2.425 122.596 120.300 -0.214 0.000 2.391 107 Y HA 0.567 5.117 4.550 -0.000 0.000 0.341 107 Y C -1.321 174.537 175.900 -0.070 0.000 0.965 107 Y CA -0.359 57.612 58.100 -0.215 0.000 1.067 107 Y CB 1.495 39.781 38.460 -0.289 0.000 1.199 107 Y HN 0.370 nan 8.280 nan 0.000 0.450 108 Q N 5.354 124.648 119.800 -0.844 0.000 2.359 108 Q HA 0.395 4.735 4.340 -0.000 0.000 0.274 108 Q C -2.017 173.545 176.000 -0.730 0.000 1.074 108 Q CA -1.256 54.159 55.803 -0.647 0.000 0.810 108 Q CB 3.127 31.693 28.738 -0.288 0.000 1.342 108 Q HN 0.704 nan 8.270 nan 0.000 0.427 109 L N 4.385 125.339 121.223 -0.448 0.000 2.255 109 L HA 0.523 4.863 4.340 -0.000 0.000 0.289 109 L C -0.945 175.854 176.870 -0.118 0.000 1.046 109 L CA -0.170 54.559 54.840 -0.185 0.000 0.816 109 L CB 0.527 42.564 42.059 -0.037 0.000 1.197 109 L HN 0.598 nan 8.230 nan 0.000 0.427 110 I N 0.254 120.780 120.570 -0.074 0.000 2.797 110 I HA 0.589 4.759 4.170 -0.000 0.000 0.307 110 I C -0.590 175.522 176.117 -0.009 0.000 1.033 110 I CA -0.905 60.374 61.300 -0.034 0.000 1.071 110 I CB 1.541 39.540 38.000 -0.002 0.000 1.255 110 I HN 0.317 nan 8.210 nan 0.000 0.445 111 D N 3.408 123.808 120.400 0.000 0.000 2.414 111 D HA 0.130 4.770 4.640 -0.000 0.000 0.242 111 D C 0.185 176.519 176.300 0.058 0.000 1.129 111 D CA 0.208 54.222 54.000 0.025 0.000 0.885 111 D CB 1.251 42.068 40.800 0.028 0.000 1.198 111 D HN 0.741 nan 8.370 nan 0.000 0.437 112 S N 0.584 116.346 115.700 0.104 0.000 2.572 112 S HA 0.360 4.830 4.470 -0.000 0.000 0.279 112 S C 0.418 175.078 174.600 0.100 0.000 1.341 112 S CA -0.726 57.548 58.200 0.123 0.000 1.043 112 S CB 0.770 64.092 63.200 0.203 0.000 0.887 112 S HN 0.519 nan 8.310 nan 0.000 0.516 113 T N -2.033 112.438 114.554 -0.138 0.000 2.949 113 T HA 0.733 5.083 4.350 -0.000 0.000 0.287 113 T C 1.288 175.613 174.700 -0.625 0.000 1.034 113 T CA -0.275 61.623 62.100 -0.337 0.000 1.018 113 T CB 0.862 69.622 68.868 -0.181 0.000 1.135 113 T HN 0.778 nan 8.240 nan 0.000 0.532 114 E N 0.195 120.017 120.200 -0.630 0.000 2.085 114 E HA -0.062 4.288 4.350 -0.000 0.000 0.194 114 E C 2.366 178.813 176.600 -0.256 0.000 0.994 114 E CA 2.323 58.461 56.400 -0.438 0.000 0.801 114 E CB -1.821 27.734 29.700 -0.242 0.000 0.743 114 E HN 0.995 nan 8.360 nan 0.000 0.453 115 E N 0.326 120.398 120.200 -0.214 0.000 2.058 115 E HA -0.004 4.346 4.350 -0.000 0.000 0.194 115 E C 2.200 178.676 176.600 -0.206 0.000 0.997 115 E CA 1.353 57.647 56.400 -0.176 0.000 0.801 115 E CB -0.676 28.932 29.700 -0.153 0.000 0.746 115 E HN 0.568 nan 8.360 nan 0.000 0.450 116 L N -0.445 120.638 121.223 -0.234 0.000 2.240 116 L HA 0.114 4.454 4.340 -0.000 0.000 0.211 116 L C 2.997 179.757 176.870 -0.183 0.000 1.106 116 L CA 0.871 55.558 54.840 -0.254 0.000 0.793 116 L CB -0.033 41.864 42.059 -0.269 0.000 0.927 116 L HN 0.434 nan 8.230 nan 0.000 0.446 117 A N -0.129 122.596 122.820 -0.158 0.000 1.968 117 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 117 A C 2.502 180.045 177.584 -0.067 0.000 1.169 117 A CA 1.385 53.372 52.037 -0.084 0.000 0.638 117 A CB -0.499 18.467 19.000 -0.057 0.000 0.812 117 A HN 0.354 nan 8.150 nan 0.000 0.446 118 A N 0.055 122.819 122.820 -0.093 0.000 1.898 118 A HA -0.022 4.298 4.320 -0.000 0.000 0.216 118 A C 2.072 179.612 177.584 -0.074 0.000 1.181 118 A CA 1.396 53.393 52.037 -0.068 0.000 0.620 118 A CB -0.551 18.405 19.000 -0.073 0.000 0.819 118 A HN 0.469 nan 8.150 nan 0.000 0.442 119 I N -0.736 119.753 120.570 -0.135 0.000 2.226 119 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 119 I C 2.016 178.062 176.117 -0.120 0.000 1.100 119 I CA 1.232 62.425 61.300 -0.177 0.000 1.374 119 I CB -0.139 37.626 38.000 -0.392 0.000 1.057 119 I HN 0.238 nan 8.210 nan 0.000 0.413 120 L N -0.145 121.014 121.223 -0.106 0.000 2.554 120 L HA 0.266 4.606 4.340 -0.000 0.000 0.225 120 L C 1.450 178.315 176.870 -0.008 0.000 1.104 120 L CA 0.324 55.122 54.840 -0.069 0.000 0.866 120 L CB -0.137 41.892 42.059 -0.050 0.000 1.047 120 L HN 0.401 nan 8.230 nan 0.000 0.468 121 G N 0.482 109.284 108.800 0.003 0.000 2.305 121 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.287 121 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.287 121 G C 0.884 175.810 174.900 0.043 0.000 1.036 121 G CA 0.527 45.647 45.100 0.033 0.000 0.887 121 G HN 0.594 nan 8.290 nan 0.000 0.505 122 C N -1.722 117.600 119.300 0.037 0.000 2.590 122 C HA 0.644 5.104 4.460 -0.000 0.000 0.272 122 C C 1.655 176.684 174.990 0.064 0.000 1.338 122 C CA -0.043 59.008 59.018 0.056 0.000 1.746 122 C CB -0.718 27.057 27.740 0.058 0.000 2.020 122 C HN 2.422 nan 8.230 nan 0.000 0.531 123 G N 0.253 109.094 108.800 0.067 0.000 2.907 123 G HA2 0.224 4.184 3.960 -0.000 0.000 0.686 123 G HA3 0.224 4.184 3.960 -0.000 0.000 0.686 123 G C -1.073 173.901 174.900 0.124 0.000 1.115 123 G CA 0.012 45.162 45.100 0.083 0.000 0.760 123 G HN 1.463 nan 8.290 nan 0.000 0.620 124 H N 2.828 121.898 119.070 0.001 0.000 2.856 124 H HA 0.733 5.289 4.556 -0.000 0.000 0.355 124 H C -1.769 173.555 175.328 -0.006 0.000 1.079 124 H CA -1.032 55.012 56.048 -0.006 0.000 1.240 124 H CB 1.726 31.480 29.762 -0.014 0.000 1.701 124 H HN 0.674 nan 8.280 nan 0.000 0.527 125 P HA 0.328 nan 4.420 nan 0.000 0.271 125 P C -0.998 176.259 177.300 -0.072 0.000 1.216 125 P CA -0.350 62.539 63.100 -0.351 0.000 0.776 125 P CB 1.355 32.875 31.700 -0.300 0.000 0.881 126 S N 0.463 116.174 115.700 0.018 0.000 2.661 126 S HA 0.527 4.997 4.470 -0.000 0.000 0.268 126 S C -0.878 173.737 174.600 0.025 0.000 1.162 126 S CA -0.880 57.336 58.200 0.027 0.000 0.817 126 S CB 0.953 64.189 63.200 0.060 0.000 1.141 126 S HN 0.347 nan 8.310 nan 0.000 0.477 127 S N 0.358 116.064 115.700 0.010 0.000 2.489 127 S HA 0.735 5.205 4.470 -0.000 0.000 0.291 127 S C -0.684 173.930 174.600 0.023 0.000 1.151 127 S CA -0.649 57.539 58.200 -0.021 0.000 1.082 127 S CB 0.309 63.430 63.200 -0.131 0.000 1.019 127 S HN 0.587 nan 8.310 nan 0.000 0.492 128 I N 2.687 123.263 120.570 0.010 0.000 2.533 128 I HA 0.269 4.439 4.170 -0.000 0.000 0.290 128 I C -0.556 175.582 176.117 0.035 0.000 1.056 128 I CA -0.830 60.498 61.300 0.047 0.000 1.057 128 I CB 1.507 39.585 38.000 0.129 0.000 1.240 128 I HN 0.547 nan 8.210 nan 0.000 0.423 129 H N 5.451 124.640 119.070 0.198 0.000 2.929 129 H HA 0.150 4.706 4.556 -0.000 0.000 0.317 129 H C -0.309 175.036 175.328 0.028 0.000 1.031 129 H CA 0.248 56.399 56.048 0.171 0.000 1.466 129 H CB 0.897 30.835 29.762 0.293 0.000 1.482 129 H HN 0.371 nan 8.280 nan 0.000 0.561 130 K N 4.867 125.253 120.400 -0.024 0.000 2.449 130 K HA 0.347 4.667 4.320 -0.000 0.000 0.257 130 K C -0.986 175.514 176.600 -0.168 0.000 0.989 130 K CA -0.597 55.546 56.287 -0.241 0.000 0.916 130 K CB 0.263 32.584 32.500 -0.297 0.000 1.136 130 K HN 0.445 nan 8.250 nan 0.000 0.439 131 I N 3.308 123.804 120.570 -0.124 0.000 2.382 131 I HA 0.215 4.385 4.170 -0.000 0.000 0.286 131 I C -0.471 175.540 176.117 -0.177 0.000 1.002 131 I CA -0.596 60.630 61.300 -0.125 0.000 1.135 131 I CB 2.119 40.067 38.000 -0.087 0.000 1.288 131 I HN 0.406 nan 8.210 nan 0.000 0.448 132 T N 6.011 120.447 114.554 -0.196 0.000 2.772 132 T HA 0.643 4.993 4.350 -0.000 0.000 0.288 132 T C -0.159 174.429 174.700 -0.187 0.000 0.994 132 T CA -0.810 61.186 62.100 -0.174 0.000 0.951 132 T CB 0.858 69.639 68.868 -0.145 0.000 0.933 132 T HN 0.450 nan 8.240 nan 0.000 0.447 133 R N 1.240 121.628 120.500 -0.186 0.000 2.795 133 R HA 0.676 5.016 4.340 -0.000 0.000 0.275 133 R C -1.048 175.129 176.300 -0.206 0.000 0.981 133 R CA -0.949 55.038 56.100 -0.187 0.000 0.917 133 R CB 1.767 31.955 30.300 -0.187 0.000 1.202 133 R HN 0.381 nan 8.270 nan 0.000 0.469 134 V N 3.562 123.366 119.914 -0.183 0.000 2.408 134 V HA 0.273 4.393 4.120 -0.000 0.000 0.267 134 V C 0.087 176.017 176.094 -0.272 0.000 1.047 134 V CA -0.634 61.541 62.300 -0.207 0.000 0.937 134 V CB 0.611 32.351 31.823 -0.138 0.000 0.999 134 V HN 0.492 nan 8.190 nan 0.000 0.472 135 R N 5.608 125.843 120.500 -0.442 0.000 2.265 135 R HA 0.582 4.922 4.340 -0.000 0.000 0.314 135 R C -0.658 175.432 176.300 -0.349 0.000 1.053 135 R CA -0.319 55.362 56.100 -0.699 0.000 0.931 135 R CB 0.606 29.982 30.300 -1.541 0.000 1.024 135 R HN 0.586 nan 8.270 nan 0.000 0.457 136 L N 1.129 122.306 121.223 -0.076 0.000 2.330 136 L HA 0.754 5.094 4.340 -0.000 0.000 0.271 136 L C 0.050 177.112 176.870 0.319 0.000 1.013 136 L CA -1.101 53.805 54.840 0.110 0.000 0.816 136 L CB 1.962 44.061 42.059 0.067 0.000 1.287 136 L HN 0.593 nan 8.230 nan 0.000 0.435 137 A N 1.592 124.545 122.820 0.222 0.000 2.357 137 A HA 0.543 4.863 4.320 -0.000 0.000 0.295 137 A C -0.334 177.312 177.584 0.104 0.000 1.121 137 A CA -0.547 51.592 52.037 0.170 0.000 0.742 137 A CB 0.534 19.630 19.000 0.160 0.000 1.181 137 A HN 0.799 nan 8.150 nan 0.000 0.454 138 N N 2.520 121.267 118.700 0.078 0.000 2.725 138 N HA -0.167 4.573 4.740 -0.000 0.000 0.251 138 N C -0.367 175.200 175.510 0.096 0.000 1.031 138 N CA 1.548 54.633 53.050 0.059 0.000 0.720 138 N CB -0.837 37.667 38.487 0.028 0.000 0.930 138 N HN 0.833 nan 8.380 nan 0.000 0.543 139 D N -2.156 118.309 120.400 0.109 0.000 3.079 139 D HA -0.211 4.429 4.640 -0.000 0.000 0.214 139 D C -0.028 176.312 176.300 0.068 0.000 1.145 139 D CA 1.168 55.228 54.000 0.101 0.000 0.958 139 D CB -1.103 39.784 40.800 0.146 0.000 1.117 139 D HN 0.606 nan 8.370 nan 0.000 0.416 140 I N 0.361 120.973 120.570 0.068 0.000 2.433 140 I HA 0.278 4.448 4.170 -0.000 0.000 0.292 140 I C -2.260 173.884 176.117 0.046 0.000 1.001 140 I CA -2.133 59.197 61.300 0.051 0.000 1.119 140 I CB 2.042 40.075 38.000 0.055 0.000 1.289 140 I HN -0.379 nan 8.210 nan 0.000 0.438 141 P HA -0.022 nan 4.420 nan 0.000 0.262 141 P C 0.031 177.333 177.300 0.004 0.000 1.182 141 P CA 0.209 63.299 63.100 -0.016 0.000 0.761 141 P CB 0.560 32.240 31.700 -0.034 0.000 0.795 142 M N 3.816 123.402 119.600 -0.023 0.000 2.669 142 M HA 0.442 4.922 4.480 -0.000 0.000 0.248 142 M C -0.221 175.966 176.300 -0.188 0.000 1.382 142 M CA 0.738 56.047 55.300 0.014 0.000 1.158 142 M CB 0.473 33.198 32.600 0.208 0.000 1.371 142 M HN 0.293 nan 8.290 nan 0.000 0.540 143 A N 0.067 122.655 122.820 -0.388 0.000 2.612 143 A HA 0.701 5.021 4.320 -0.000 0.000 0.293 143 A C -1.522 175.799 177.584 -0.439 0.000 1.075 143 A CA -0.708 50.961 52.037 -0.613 0.000 0.680 143 A CB 0.932 19.087 19.000 -1.408 0.000 1.279 143 A HN 0.240 nan 8.150 nan 0.000 0.411 144 I N 1.173 121.536 120.570 -0.344 0.000 2.354 144 I HA 0.458 4.628 4.170 -0.000 0.000 0.292 144 I C 0.072 176.034 176.117 -0.257 0.000 0.989 144 I CA -0.092 61.055 61.300 -0.255 0.000 1.188 144 I CB 1.703 39.606 38.000 -0.162 0.000 1.342 144 I HN 0.770 nan 8.210 nan 0.000 0.457 145 E N 5.022 125.074 120.200 -0.246 0.000 2.224 145 E HA 0.427 4.777 4.350 -0.000 0.000 0.265 145 E C -1.428 175.082 176.600 -0.150 0.000 0.878 145 E CA -0.496 55.783 56.400 -0.202 0.000 0.759 145 E CB 1.853 31.407 29.700 -0.244 0.000 1.164 145 E HN 0.495 nan 8.360 nan 0.000 0.414 146 S N 3.155 118.789 115.700 -0.110 0.000 2.530 146 S HA 0.404 4.874 4.470 -0.000 0.000 0.322 146 S C -1.251 173.299 174.600 -0.084 0.000 1.085 146 S CA -0.489 57.648 58.200 -0.106 0.000 1.096 146 S CB 1.290 64.448 63.200 -0.071 0.000 0.988 146 S HN 0.376 nan 8.310 nan 0.000 0.466 147 S N 3.824 119.450 115.700 -0.123 0.000 2.561 147 S HA 0.535 5.005 4.470 -0.000 0.000 0.303 147 S C -1.524 173.022 174.600 -0.089 0.000 1.110 147 S CA -0.593 57.583 58.200 -0.040 0.000 1.034 147 S CB 0.457 63.662 63.200 0.009 0.000 1.010 147 S HN 0.862 nan 8.310 nan 0.000 0.482 148 H N 3.306 122.433 119.070 0.096 0.000 2.476 148 H HA 0.614 5.170 4.556 -0.000 0.000 0.328 148 H C -0.555 174.858 175.328 0.141 0.000 1.073 148 H CA -0.312 55.808 56.048 0.119 0.000 1.229 148 H CB 1.098 30.922 29.762 0.102 0.000 1.432 148 H HN 0.488 nan 8.280 nan 0.000 0.477 149 I N 5.057 125.806 120.570 0.299 0.000 2.512 149 I HA 0.257 4.427 4.170 -0.000 0.000 0.287 149 I C -2.508 173.759 176.117 0.251 0.000 1.069 149 I CA -2.430 59.049 61.300 0.298 0.000 1.056 149 I CB 2.428 40.650 38.000 0.370 0.000 1.229 149 I HN 0.380 nan 8.210 nan 0.000 0.429 150 P HA -0.052 nan 4.420 nan 0.000 0.262 150 P C 0.528 177.887 177.300 0.098 0.000 1.182 150 P CA 0.206 63.385 63.100 0.132 0.000 0.761 150 P CB 0.351 32.129 31.700 0.129 0.000 0.795 151 F N 4.674 124.536 119.950 -0.147 0.000 2.120 151 F HA -0.302 4.225 4.527 -0.000 0.000 0.300 151 F C 2.268 178.069 175.800 0.002 0.000 1.095 151 F CA 2.635 60.477 58.000 -0.263 0.000 1.249 151 F CB -0.728 38.120 39.000 -0.255 0.000 0.995 151 F HN 0.363 nan 8.300 nan 0.000 0.480 152 E N 0.575 120.840 120.200 0.108 0.000 2.472 152 E HA -0.022 4.328 4.350 -0.000 0.000 0.200 152 E C 1.780 178.437 176.600 0.095 0.000 1.046 152 E CA 1.376 57.838 56.400 0.104 0.000 0.871 152 E CB -1.063 28.753 29.700 0.193 0.000 0.806 152 E HN 0.645 nan 8.360 nan 0.000 0.533 153 L N -2.006 119.247 121.223 0.051 0.000 2.640 153 L HA 0.467 4.807 4.340 -0.000 0.000 0.230 153 L C 2.222 179.056 176.870 -0.060 0.000 1.123 153 L CA 0.764 55.665 54.840 0.102 0.000 0.900 153 L CB 0.683 42.821 42.059 0.132 0.000 1.146 153 L HN 0.372 nan 8.230 nan 0.000 0.484 154 A N -0.816 121.794 122.820 -0.349 0.000 2.263 154 A HA 0.581 4.901 4.320 -0.000 0.000 0.200 154 A C 1.194 178.102 177.584 -1.127 0.000 1.428 154 A CA 0.529 52.209 52.037 -0.596 0.000 1.050 154 A CB 0.234 19.143 19.000 -0.151 0.000 1.226 154 A HN 0.324 nan 8.150 nan 0.000 0.501 155 G N 0.210 108.375 108.800 -1.059 0.000 2.601 155 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.252 155 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.252 155 G C -0.371 174.152 174.900 -0.630 0.000 1.294 155 G CA 0.033 44.581 45.100 -0.920 0.000 0.912 155 G HN 0.583 nan 8.290 nan 0.000 0.574 156 E N -0.461 119.633 120.200 -0.176 0.000 2.384 156 E HA 0.387 4.737 4.350 -0.000 0.000 0.266 156 E C -0.462 175.971 176.600 -0.278 0.000 1.012 156 E CA -0.244 56.178 56.400 0.037 0.000 0.901 156 E CB 0.799 30.587 29.700 0.146 0.000 0.967 156 E HN 0.271 nan 8.360 nan 0.000 0.435 157 L N 3.988 125.023 121.223 -0.312 0.000 2.356 157 L HA 0.294 4.634 4.340 -0.000 0.000 0.277 157 L C -0.262 176.293 176.870 -0.525 0.000 0.996 157 L CA -0.524 53.932 54.840 -0.639 0.000 0.822 157 L CB 1.250 42.842 42.059 -0.779 0.000 1.256 157 L HN 0.575 nan 8.230 nan 0.000 0.413 158 N N 0.425 118.874 118.700 -0.418 0.000 3.091 158 N HA 0.306 5.046 4.740 -0.000 0.000 0.329 158 N C 0.512 175.403 175.510 -1.031 0.000 1.430 158 N CA -0.701 51.990 53.050 -0.598 0.000 0.755 158 N CB 0.320 38.649 38.487 -0.263 0.000 1.626 158 N HN 0.335 nan 8.380 nan 0.000 0.614 159 E N -0.489 119.385 120.200 -0.542 0.000 2.209 159 E HA -0.168 4.182 4.350 -0.000 0.000 0.196 159 E C 1.193 177.598 176.600 -0.324 0.000 0.993 159 E CA 1.846 58.064 56.400 -0.304 0.000 0.819 159 E CB -0.332 29.323 29.700 -0.074 0.000 0.745 159 E HN 0.613 nan 8.360 nan 0.000 0.477 160 S N -1.631 113.815 115.700 -0.423 0.000 2.436 160 S HA -0.109 4.361 4.470 -0.000 0.000 0.228 160 S C 1.578 175.906 174.600 -0.453 0.000 1.014 160 S CA 0.880 58.848 58.200 -0.386 0.000 0.950 160 S CB -0.504 62.458 63.200 -0.396 0.000 0.784 160 S HN 0.453 nan 8.310 nan 0.000 0.504 161 H N 0.681 119.474 119.070 -0.462 0.000 2.363 161 H HA 0.176 4.732 4.556 -0.000 0.000 0.301 161 H C 1.472 176.665 175.328 -0.224 0.000 1.074 161 H CA 1.666 57.461 56.048 -0.421 0.000 1.354 161 H CB -0.361 29.006 29.762 -0.659 0.000 1.397 161 H HN 0.405 nan 8.280 nan 0.000 0.516 162 F N 0.995 120.914 119.950 -0.051 0.000 2.234 162 F HA -0.090 4.437 4.527 0.000 0.000 0.299 162 F C 1.962 177.732 175.800 -0.050 0.000 1.087 162 F CA 0.968 58.929 58.000 -0.065 0.000 1.340 162 F CB -0.580 38.367 39.000 -0.088 0.000 1.031 162 F HN 0.221 nan 8.300 nan 0.000 0.500 163 Q N -0.095 119.760 119.800 0.092 0.000 2.403 163 Q HA 0.088 4.428 4.340 -0.000 0.000 0.203 163 Q C 0.873 176.899 176.000 0.044 0.000 0.932 163 Q CA 0.461 56.296 55.803 0.053 0.000 0.945 163 Q CB 0.220 28.970 28.738 0.020 0.000 1.045 163 Q HN 0.472 nan 8.270 nan 0.000 0.511 164 S N -1.365 114.361 115.700 0.042 0.000 2.998 164 S HA 0.366 4.836 4.470 -0.000 0.000 0.307 164 S C -0.186 174.474 174.600 0.101 0.000 1.063 164 S CA -0.832 57.406 58.200 0.062 0.000 0.895 164 S CB 1.425 64.645 63.200 0.034 0.000 1.362 164 S HN -0.042 nan 8.310 nan 0.000 0.657 165 S N -0.271 115.500 115.700 0.118 0.000 2.439 165 S HA 0.383 4.853 4.470 -0.000 0.000 0.282 165 S C 0.876 175.595 174.600 0.198 0.000 1.170 165 S CA -0.783 57.509 58.200 0.153 0.000 1.054 165 S CB -0.830 62.462 63.200 0.154 0.000 0.956 165 S HN 0.550 nan 8.310 nan 0.000 0.490 166 I N 5.264 125.966 120.570 0.220 0.000 2.315 166 I HA -0.135 4.035 4.170 -0.000 0.000 0.248 166 I C 1.504 177.851 176.117 0.384 0.000 1.117 166 I CA 1.177 62.643 61.300 0.278 0.000 1.404 166 I CB -0.236 37.921 38.000 0.263 0.000 1.071 166 I HN 0.804 nan 8.210 nan 0.000 0.419 167 Y N 0.577 120.984 120.300 0.179 0.000 2.193 167 Y HA -0.370 4.180 4.550 -0.000 0.000 0.285 167 Y C 2.296 178.229 175.900 0.055 0.000 1.166 167 Y CA 1.298 59.483 58.100 0.142 0.000 1.181 167 Y CB -0.187 38.384 38.460 0.185 0.000 0.976 167 Y HN 0.222 nan 8.280 nan 0.000 0.520 168 D N -1.306 119.248 120.400 0.257 0.000 2.117 168 D HA -0.198 4.442 4.640 -0.000 0.000 0.198 168 D C 1.880 178.248 176.300 0.113 0.000 0.982 168 D CA 1.341 55.434 54.000 0.156 0.000 0.828 168 D CB -0.090 40.802 40.800 0.153 0.000 0.967 168 D HN 0.317 nan 8.370 nan 0.000 0.464 169 H N 0.061 119.175 119.070 0.072 0.000 2.321 169 H HA -0.082 4.474 4.556 -0.000 0.000 0.300 169 H C 1.905 177.229 175.328 -0.007 0.000 1.087 169 H CA 1.444 57.520 56.048 0.046 0.000 1.319 169 H CB -0.145 29.637 29.762 0.035 0.000 1.379 169 H HN 0.085 nan 8.280 nan 0.000 0.501 170 I N 0.968 121.454 120.570 -0.139 0.000 2.208 170 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 170 I C 2.144 178.082 176.117 -0.297 0.000 1.097 170 I CA 1.640 62.748 61.300 -0.320 0.000 1.363 170 I CB -1.028 36.595 38.000 -0.628 0.000 1.051 170 I HN 0.516 nan 8.210 nan 0.000 0.413 171 E N 0.226 120.294 120.200 -0.220 0.000 2.072 171 E HA -0.148 4.202 4.350 -0.000 0.000 0.190 171 E C 2.379 178.910 176.600 -0.116 0.000 0.982 171 E CA 0.668 56.975 56.400 -0.154 0.000 0.803 171 E CB 0.006 29.651 29.700 -0.091 0.000 0.755 171 E HN 0.416 nan 8.360 nan 0.000 0.453 172 R N -0.224 120.214 120.500 -0.104 0.000 2.073 172 R HA -0.161 4.179 4.340 -0.000 0.000 0.234 172 R C 2.269 178.497 176.300 -0.121 0.000 1.134 172 R CA 1.415 57.465 56.100 -0.085 0.000 0.952 172 R CB -0.375 29.903 30.300 -0.038 0.000 0.850 172 R HN 0.262 nan 8.270 nan 0.000 0.433 173 Y N 1.646 121.727 120.300 -0.364 0.000 2.163 173 Y HA -0.126 4.424 4.550 -0.000 0.000 0.288 173 Y C 1.847 177.615 175.900 -0.220 0.000 1.136 173 Y CA 1.526 59.410 58.100 -0.360 0.000 1.147 173 Y CB 0.031 38.111 38.460 -0.632 0.000 0.987 173 Y HN 0.042 nan 8.280 nan 0.000 0.509 174 N N -0.662 117.966 118.700 -0.119 0.000 2.424 174 N HA -0.069 4.671 4.740 -0.000 0.000 0.178 174 N C 0.489 175.919 175.510 -0.133 0.000 1.060 174 N CA 1.124 54.096 53.050 -0.131 0.000 0.901 174 N CB 0.244 38.689 38.487 -0.070 0.000 0.979 174 N HN 0.171 nan 8.380 nan 0.000 0.451 175 S N 0.220 115.846 115.700 -0.125 0.000 3.445 175 S HA -0.173 4.297 4.470 -0.000 0.000 0.319 175 S C -0.048 174.511 174.600 -0.068 0.000 1.209 175 S CA 0.524 58.670 58.200 -0.091 0.000 0.934 175 S CB -1.390 61.756 63.200 -0.090 0.000 0.999 175 S HN 0.336 nan 8.310 nan 0.000 0.582 176 I N 1.094 121.621 120.570 -0.072 0.000 2.465 176 I HA 0.418 4.588 4.170 -0.000 0.000 0.291 176 I C -2.472 173.609 176.117 -0.059 0.000 1.014 176 I CA -2.604 58.666 61.300 -0.050 0.000 1.093 176 I CB 2.001 39.980 38.000 -0.034 0.000 1.267 176 I HN -0.180 nan 8.210 nan 0.000 0.431 177 P HA 0.246 nan 4.420 nan 0.000 0.271 177 P C -0.412 176.882 177.300 -0.011 0.000 1.218 177 P CA -0.172 62.915 63.100 -0.022 0.000 0.780 177 P CB 0.520 32.223 31.700 0.005 0.000 0.901 178 I N 1.396 121.953 120.570 -0.021 0.000 2.648 178 I HA -0.035 4.135 4.170 -0.000 0.000 0.284 178 I C 1.557 177.729 176.117 0.093 0.000 1.153 178 I CA 0.883 62.209 61.300 0.043 0.000 1.426 178 I CB 0.550 38.540 38.000 -0.015 0.000 1.381 178 I HN 0.471 nan 8.210 nan 0.000 0.571 179 S N 5.864 121.649 115.700 0.141 0.000 2.931 179 S HA 0.273 4.743 4.470 -0.000 0.000 0.251 179 S C 0.445 175.122 174.600 0.130 0.000 1.078 179 S CA -0.472 57.799 58.200 0.118 0.000 0.835 179 S CB 0.496 63.755 63.200 0.098 0.000 0.798 179 S HN 0.776 nan 8.310 nan 0.000 0.495 180 R N 0.070 120.675 120.500 0.175 0.000 2.747 180 R HA 0.816 5.156 4.340 -0.000 0.000 0.272 180 R C -1.949 174.510 176.300 0.264 0.000 1.032 180 R CA -0.712 55.492 56.100 0.174 0.000 0.896 180 R CB 0.828 31.186 30.300 0.097 0.000 1.253 180 R HN 0.380 nan 8.270 nan 0.000 0.461 181 A N 1.066 124.016 122.820 0.216 0.000 2.475 181 A HA 0.583 4.903 4.320 -0.000 0.000 0.301 181 A C -1.451 176.240 177.584 0.179 0.000 1.059 181 A CA -0.893 51.278 52.037 0.223 0.000 0.710 181 A CB 2.076 21.180 19.000 0.173 0.000 1.288 181 A HN 0.668 nan 8.150 nan 0.000 0.408 182 K N 1.273 121.794 120.400 0.202 0.000 2.159 182 K HA 0.547 4.867 4.320 -0.000 0.000 0.266 182 K C -0.781 175.866 176.600 0.078 0.000 0.975 182 K CA -0.245 56.119 56.287 0.128 0.000 0.865 182 K CB 1.160 33.755 32.500 0.159 0.000 1.087 182 K HN 0.807 nan 8.250 nan 0.000 0.446 183 Q N 2.779 122.598 119.800 0.032 0.000 2.315 183 Q HA 0.260 4.600 4.340 -0.000 0.000 0.273 183 Q C -1.726 174.238 176.000 -0.060 0.000 1.053 183 Q CA -0.625 55.171 55.803 -0.012 0.000 0.817 183 Q CB 2.090 30.822 28.738 -0.010 0.000 1.326 183 Q HN 0.614 nan 8.270 nan 0.000 0.423 184 E N 2.969 123.126 120.200 -0.072 0.000 2.256 184 E HA 0.464 4.814 4.350 -0.000 0.000 0.268 184 E C -1.591 174.939 176.600 -0.115 0.000 0.877 184 E CA -0.641 55.708 56.400 -0.086 0.000 0.757 184 E CB 1.690 31.367 29.700 -0.038 0.000 1.183 184 E HN 0.432 nan 8.360 nan 0.000 0.418 185 L N 2.582 123.713 121.223 -0.154 0.000 2.362 185 L HA 0.503 4.843 4.340 -0.000 0.000 0.275 185 L C -0.520 176.292 176.870 -0.097 0.000 0.998 185 L CA -0.414 54.330 54.840 -0.161 0.000 0.820 185 L CB 1.930 43.804 42.059 -0.308 0.000 1.270 185 L HN 0.491 nan 8.230 nan 0.000 0.415 186 E N 4.431 124.598 120.200 -0.054 0.000 2.304 186 E HA 0.503 4.852 4.350 -0.000 0.000 0.277 186 E C -2.849 173.747 176.600 -0.006 0.000 0.898 186 E CA -1.869 54.514 56.400 -0.028 0.000 0.764 186 E CB 2.972 32.661 29.700 -0.018 0.000 1.216 186 E HN 0.238 nan 8.360 nan 0.000 0.419 187 P HA 0.193 nan 4.420 nan 0.000 0.285 187 P C -0.947 176.363 177.300 0.016 0.000 1.259 187 P CA -0.259 62.850 63.100 0.015 0.000 0.794 187 P CB 1.844 33.552 31.700 0.013 0.000 0.940 188 S N 1.271 116.985 115.700 0.024 0.000 2.851 188 S HA 0.829 5.299 4.470 -0.000 0.000 0.313 188 S C -1.432 173.182 174.600 0.023 0.000 1.163 188 S CA -0.620 57.592 58.200 0.020 0.000 0.850 188 S CB 1.089 64.300 63.200 0.018 0.000 1.245 188 S HN 0.566 nan 8.310 nan 0.000 0.558 189 A N 0.644 123.474 122.820 0.018 0.000 2.350 189 A HA 0.845 5.165 4.320 -0.000 0.000 0.324 189 A C -0.132 177.460 177.584 0.014 0.000 1.118 189 A CA -0.278 51.769 52.037 0.017 0.000 0.783 189 A CB 0.983 19.991 19.000 0.013 0.000 1.236 189 A HN 1.285 nan 8.150 nan 0.000 0.457 190 A N 1.784 124.612 122.820 0.014 0.000 2.520 190 A HA 0.513 4.833 4.320 -0.000 0.000 0.245 190 A C 1.013 178.599 177.584 0.003 0.000 1.072 190 A CA 0.599 52.641 52.037 0.008 0.000 0.761 190 A CB -0.572 18.433 19.000 0.008 0.000 1.004 190 A HN 1.624 nan 8.150 nan 0.000 0.499 191 T N 0.478 115.031 114.554 -0.002 0.000 2.788 191 T HA 0.261 4.611 4.350 -0.000 0.000 0.287 191 T C 1.390 176.086 174.700 -0.006 0.000 1.007 191 T CA 0.327 62.424 62.100 -0.004 0.000 1.005 191 T CB 0.332 69.195 68.868 -0.007 0.000 1.012 191 T HN 0.564 nan 8.240 nan 0.000 0.530 192 T N 1.456 116.006 114.554 -0.007 0.000 2.635 192 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 192 T C 1.952 176.645 174.700 -0.011 0.000 1.040 192 T CA 1.892 63.988 62.100 -0.008 0.000 1.156 192 T CB -0.382 68.482 68.868 -0.007 0.000 0.863 192 T HN 0.863 nan 8.240 nan 0.000 0.430 193 E N 1.593 121.784 120.200 -0.015 0.000 2.152 193 E HA -0.107 4.243 4.350 -0.000 0.000 0.192 193 E C 1.905 178.490 176.600 -0.025 0.000 0.983 193 E CA 0.896 57.284 56.400 -0.020 0.000 0.818 193 E CB -0.406 29.281 29.700 -0.022 0.000 0.758 193 E HN 0.599 nan 8.360 nan 0.000 0.467 194 E N 1.343 121.529 120.200 -0.024 0.000 2.072 194 E HA -0.069 4.280 4.350 -0.000 0.000 0.191 194 E C 2.145 178.730 176.600 -0.025 0.000 0.985 194 E CA 1.126 57.508 56.400 -0.030 0.000 0.801 194 E CB -0.141 29.544 29.700 -0.025 0.000 0.750 194 E HN 0.350 nan 8.360 nan 0.000 0.452 195 A N 1.686 124.497 122.820 -0.015 0.000 1.902 195 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 195 A C 1.875 179.451 177.584 -0.012 0.000 1.181 195 A CA 1.519 53.550 52.037 -0.009 0.000 0.623 195 A CB -0.462 18.536 19.000 -0.004 0.000 0.818 195 A HN 0.129 nan 8.150 nan 0.000 0.443 196 N N 0.099 118.790 118.700 -0.015 0.000 2.084 196 N HA -0.093 4.647 4.740 -0.000 0.000 0.190 196 N C 1.632 177.129 175.510 -0.022 0.000 1.030 196 N CA 1.628 54.668 53.050 -0.017 0.000 0.849 196 N CB -0.441 38.036 38.487 -0.017 0.000 1.012 196 N HN 0.561 nan 8.380 nan 0.000 0.423 197 I N 0.611 121.163 120.570 -0.031 0.000 2.286 197 I HA -0.156 4.014 4.170 -0.000 0.000 0.245 197 I C 1.802 177.894 176.117 -0.042 0.000 1.104 197 I CA 0.699 61.975 61.300 -0.040 0.000 1.397 197 I CB -0.068 37.900 38.000 -0.054 0.000 1.072 197 I HN 0.045 nan 8.210 nan 0.000 0.417 198 L N 0.349 121.549 121.223 -0.039 0.000 2.478 198 L HA 0.073 4.413 4.340 -0.000 0.000 0.223 198 L C 1.394 178.255 176.870 -0.014 0.000 1.140 198 L CA 0.657 55.477 54.840 -0.034 0.000 0.842 198 L CB -0.495 41.545 42.059 -0.031 0.000 0.953 198 L HN 0.518 nan 8.230 nan 0.000 0.452 199 G N 1.368 110.161 108.800 -0.011 0.000 2.171 199 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.238 199 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.238 199 G C 0.077 174.980 174.900 0.005 0.000 1.039 199 G CA 0.489 45.587 45.100 -0.002 0.000 0.759 199 G HN 0.459 nan 8.290 nan 0.000 0.501 200 I N -4.587 115.986 120.570 0.004 0.000 3.206 200 I HA 0.717 4.887 4.170 -0.000 0.000 0.313 200 I C 0.124 176.245 176.117 0.007 0.000 1.103 200 I CA -1.593 59.713 61.300 0.010 0.000 0.985 200 I CB 1.361 39.372 38.000 0.018 0.000 1.240 200 I HN -0.024 nan 8.210 nan 0.000 0.464 201 Q N 2.089 121.895 119.800 0.010 0.000 2.352 201 Q HA 0.133 4.473 4.340 -0.000 0.000 0.260 201 Q C -0.409 175.595 176.000 0.007 0.000 0.976 201 Q CA -0.235 55.572 55.803 0.008 0.000 0.881 201 Q CB 1.179 29.923 28.738 0.010 0.000 1.235 201 Q HN 0.479 nan 8.270 nan 0.000 0.419 202 K N 0.846 121.249 120.400 0.004 0.000 2.491 202 K HA -0.057 4.263 4.320 -0.000 0.000 0.279 202 K C 0.614 177.217 176.600 0.006 0.000 1.026 202 K CA 1.136 57.425 56.287 0.003 0.000 1.070 202 K CB -0.175 32.325 32.500 0.001 0.000 0.887 202 K HN 0.853 nan 8.250 nan 0.000 0.481 203 G N 1.927 110.732 108.800 0.007 0.000 2.179 203 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.260 203 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.260 203 G C 0.194 175.103 174.900 0.014 0.000 0.977 203 G CA 0.112 45.217 45.100 0.010 0.000 0.641 203 G HN 0.985 nan 8.290 nan 0.000 0.533 204 A N 0.605 123.434 122.820 0.016 0.000 2.425 204 A HA 0.631 4.951 4.320 -0.000 0.000 0.242 204 A C -1.419 176.182 177.584 0.029 0.000 1.077 204 A CA -0.519 51.532 52.037 0.023 0.000 0.781 204 A CB 0.100 19.115 19.000 0.024 0.000 1.020 204 A HN 0.189 nan 8.150 nan 0.000 0.494 205 P HA 0.241 nan 4.420 nan 0.000 0.262 205 P C -0.732 176.604 177.300 0.059 0.000 1.182 205 P CA 0.345 63.471 63.100 0.043 0.000 0.761 205 P CB 0.582 32.308 31.700 0.044 0.000 0.795 206 V N 4.530 124.481 119.914 0.062 0.000 2.971 206 V HA 0.396 4.516 4.120 -0.000 0.000 0.309 206 V C -0.928 175.221 176.094 0.091 0.000 1.130 206 V CA -0.839 61.509 62.300 0.080 0.000 0.964 206 V CB 2.590 34.446 31.823 0.054 0.000 1.029 206 V HN 0.249 nan 8.190 nan 0.000 0.427 207 L N 4.928 126.233 121.223 0.136 0.000 2.298 207 L HA 0.616 4.956 4.340 -0.000 0.000 0.284 207 L C -0.938 176.006 176.870 0.122 0.000 1.013 207 L CA -0.201 54.714 54.840 0.125 0.000 0.824 207 L CB 1.326 43.486 42.059 0.168 0.000 1.221 207 L HN 0.484 nan 8.230 nan 0.000 0.418 208 L N 6.855 128.117 121.223 0.064 0.000 2.283 208 L HA 0.413 4.753 4.340 -0.000 0.000 0.287 208 L C -0.256 176.629 176.870 0.025 0.000 1.073 208 L CA 0.374 55.243 54.840 0.048 0.000 0.822 208 L CB 0.524 42.596 42.059 0.021 0.000 1.186 208 L HN 0.447 nan 8.230 nan 0.000 0.436 209 I N 4.082 124.683 120.570 0.051 0.000 2.382 209 I HA 0.330 4.500 4.170 -0.000 0.000 0.286 209 I C 0.102 176.214 176.117 -0.009 0.000 1.002 209 I CA -0.673 60.631 61.300 0.007 0.000 1.135 209 I CB 1.441 39.448 38.000 0.012 0.000 1.288 209 I HN 0.480 nan 8.210 nan 0.000 0.448 210 K N 7.417 127.790 120.400 -0.045 0.000 2.265 210 K HA 0.512 4.832 4.320 -0.000 0.000 0.267 210 K C -0.805 175.738 176.600 -0.096 0.000 0.994 210 K CA -0.656 55.575 56.287 -0.093 0.000 0.860 210 K CB 1.378 33.850 32.500 -0.047 0.000 1.099 210 K HN 0.576 nan 8.250 nan 0.000 0.448 211 R N 2.807 123.211 120.500 -0.161 0.000 2.538 211 R HA 0.288 4.628 4.340 -0.000 0.000 0.292 211 R C -1.439 174.789 176.300 -0.122 0.000 1.008 211 R CA -0.440 55.612 56.100 -0.079 0.000 0.896 211 R CB 1.903 32.205 30.300 0.002 0.000 1.187 211 R HN 0.562 nan 8.270 nan 0.000 0.440 212 T N 3.067 117.606 114.554 -0.025 0.000 2.758 212 T HA 0.340 4.690 4.350 -0.000 0.000 0.285 212 T C -0.436 174.137 174.700 -0.213 0.000 0.981 212 T CA -0.391 61.651 62.100 -0.097 0.000 0.965 212 T CB 1.590 70.458 68.868 0.000 0.000 0.927 212 T HN 0.456 nan 8.240 nan 0.000 0.448 213 T N 3.122 117.384 114.554 -0.486 0.000 2.888 213 T HA 0.626 4.976 4.350 -0.000 0.000 0.284 213 T C -1.090 173.169 174.700 -0.735 0.000 1.017 213 T CA -0.566 61.252 62.100 -0.470 0.000 1.022 213 T CB 0.817 69.370 68.868 -0.525 0.000 1.013 213 T HN 0.464 nan 8.240 nan 0.000 0.465 214 Y N 0.421 120.673 120.300 -0.080 0.000 2.512 214 Y HA 0.563 5.113 4.550 -0.000 0.000 0.348 214 Y C 0.031 176.080 175.900 0.248 0.000 0.990 214 Y CA -1.242 56.912 58.100 0.090 0.000 1.033 214 Y CB 1.319 39.811 38.460 0.054 0.000 1.259 214 Y HN 0.404 nan 8.280 nan 0.000 0.461 215 L N 1.647 123.122 121.223 0.420 0.000 2.456 215 L HA 0.203 4.543 4.340 -0.000 0.000 0.257 215 L C 1.694 178.669 176.870 0.174 0.000 1.162 215 L CA -0.182 54.801 54.840 0.238 0.000 0.808 215 L CB 0.833 42.984 42.059 0.154 0.000 1.136 215 L HN 0.772 nan 8.230 nan 0.000 0.466 216 Q N 1.102 120.962 119.800 0.101 0.000 2.234 216 Q HA -0.223 4.117 4.340 -0.000 0.000 0.206 216 Q C 1.358 177.395 176.000 0.063 0.000 0.980 216 Q CA 1.973 57.818 55.803 0.070 0.000 0.869 216 Q CB 0.058 28.821 28.738 0.041 0.000 0.912 216 Q HN 0.770 nan 8.270 nan 0.000 0.436 217 N N -1.003 117.739 118.700 0.070 0.000 2.521 217 N HA 0.007 4.747 4.740 -0.000 0.000 0.188 217 N C 0.939 176.498 175.510 0.080 0.000 1.146 217 N CA 1.139 54.227 53.050 0.063 0.000 0.893 217 N CB 0.099 38.619 38.487 0.055 0.000 0.975 217 N HN 0.341 nan 8.380 nan 0.000 0.451 218 G N -1.322 107.546 108.800 0.115 0.000 2.176 218 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.253 218 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.253 218 G C -0.065 174.987 174.900 0.253 0.000 0.979 218 G CA 0.456 45.636 45.100 0.134 0.000 0.641 218 G HN 0.474 nan 8.290 nan 0.000 0.530 219 T N 1.671 116.362 114.554 0.230 0.000 2.814 219 T HA 0.574 4.924 4.350 -0.000 0.000 0.297 219 T C 0.719 175.572 174.700 0.255 0.000 0.956 219 T CA 0.520 62.753 62.100 0.222 0.000 1.123 219 T CB 1.562 70.526 68.868 0.160 0.000 0.902 219 T HN 1.322 nan 8.240 nan 0.000 0.528 220 A N 3.204 126.096 122.820 0.121 0.000 2.409 220 A HA 0.525 4.845 4.320 -0.000 0.000 0.267 220 A C 0.598 178.149 177.584 -0.056 0.000 1.127 220 A CA -0.594 51.293 52.037 -0.249 0.000 0.795 220 A CB -0.369 18.410 19.000 -0.368 0.000 1.061 220 A HN 0.982 nan 8.150 nan 0.000 0.502 221 F N 0.282 120.156 119.950 -0.126 0.000 2.727 221 F HA 0.498 5.025 4.527 0.000 0.000 0.302 221 F C 0.334 176.137 175.800 0.006 0.000 1.107 221 F CA -0.172 57.809 58.000 -0.033 0.000 1.277 221 F CB 0.458 39.445 39.000 -0.021 0.000 1.079 221 F HN 0.513 nan 8.300 nan 0.000 0.594 222 E N 0.302 120.130 120.200 -0.620 0.000 2.321 222 E HA 0.217 4.567 4.350 -0.000 0.000 0.278 222 E C -1.912 174.572 176.600 -0.192 0.000 0.902 222 E CA -0.784 55.434 56.400 -0.304 0.000 0.758 222 E CB 1.543 31.047 29.700 -0.327 0.000 1.213 222 E HN 0.298 nan 8.360 nan 0.000 0.426 223 H N 1.953 120.970 119.070 -0.087 0.000 2.646 223 H HA 0.663 5.219 4.556 -0.000 0.000 0.328 223 H C -1.541 173.819 175.328 0.053 0.000 0.998 223 H CA -0.217 55.805 56.048 -0.043 0.000 1.225 223 H CB 1.294 31.035 29.762 -0.036 0.000 1.457 223 H HN 0.493 nan 8.280 nan 0.000 0.505 224 A N 4.822 127.464 122.820 -0.297 0.000 2.355 224 A HA 0.634 4.954 4.320 -0.000 0.000 0.324 224 A C -0.919 176.512 177.584 -0.256 0.000 1.117 224 A CA -0.915 51.020 52.037 -0.169 0.000 0.785 224 A CB 1.108 20.076 19.000 -0.054 0.000 1.254 224 A HN 0.723 nan 8.150 nan 0.000 0.453 225 K N 1.260 121.587 120.400 -0.122 0.000 2.463 225 K HA 0.625 4.945 4.320 -0.000 0.000 0.255 225 K C -1.116 175.458 176.600 -0.043 0.000 0.942 225 K CA -0.249 55.991 56.287 -0.078 0.000 0.814 225 K CB 2.092 34.575 32.500 -0.028 0.000 1.122 225 K HN 0.676 nan 8.250 nan 0.000 0.425 226 S N 1.042 116.738 115.700 -0.007 0.000 2.568 226 S HA 0.521 4.991 4.470 -0.000 0.000 0.293 226 S C -0.955 173.667 174.600 0.037 0.000 1.089 226 S CA -0.807 57.388 58.200 -0.010 0.000 0.945 226 S CB 2.143 65.385 63.200 0.069 0.000 1.077 226 S HN 0.238 nan 8.310 nan 0.000 0.485 227 V N 2.716 122.605 119.914 -0.041 0.000 2.376 227 V HA 0.412 4.532 4.120 -0.000 0.000 0.287 227 V C -1.558 174.504 176.094 -0.054 0.000 1.015 227 V CA -0.503 61.800 62.300 0.005 0.000 0.834 227 V CB 0.515 32.321 31.823 -0.029 0.000 1.001 227 V HN 0.857 nan 8.190 nan 0.000 0.428 228 Y N 3.974 124.237 120.300 -0.060 0.000 2.387 228 Y HA 0.550 5.100 4.550 -0.000 0.000 0.336 228 Y C 1.072 176.982 175.900 0.017 0.000 1.067 228 Y CA -0.967 57.086 58.100 -0.078 0.000 1.114 228 Y CB 1.527 39.868 38.460 -0.198 0.000 1.208 228 Y HN 0.575 nan 8.280 nan 0.000 0.458 229 R N 1.088 121.687 120.500 0.165 0.000 2.442 229 R HA 0.245 4.585 4.340 -0.000 0.000 0.291 229 R C 0.901 177.327 176.300 0.210 0.000 1.069 229 R CA 0.258 56.448 56.100 0.149 0.000 1.022 229 R CB 0.369 30.726 30.300 0.096 0.000 0.976 229 R HN 0.955 nan 8.270 nan 0.000 0.443 230 G N 2.602 111.496 108.800 0.158 0.000 2.422 230 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.218 230 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.218 230 G C 0.964 175.938 174.900 0.123 0.000 1.140 230 G CA 0.734 45.922 45.100 0.147 0.000 0.775 230 G HN 0.874 nan 8.290 nan 0.000 0.545 231 D N 0.643 121.105 120.400 0.103 0.000 2.219 231 D HA -0.089 4.551 4.640 -0.000 0.000 0.205 231 D C 2.144 178.502 176.300 0.097 0.000 0.970 231 D CA 0.691 54.740 54.000 0.083 0.000 0.851 231 D CB -0.355 40.483 40.800 0.063 0.000 0.943 231 D HN 0.388 nan 8.370 nan 0.000 0.488 232 R N -2.097 118.488 120.500 0.142 0.000 2.373 232 R HA 0.184 4.524 4.340 -0.000 0.000 0.221 232 R C -0.352 176.091 176.300 0.237 0.000 0.893 232 R CA -0.290 55.906 56.100 0.161 0.000 1.049 232 R CB 0.669 31.068 30.300 0.166 0.000 1.119 232 R HN 0.169 nan 8.270 nan 0.000 0.535 233 Y N 0.494 120.861 120.300 0.112 0.000 2.376 233 Y HA 0.356 4.906 4.550 -0.000 0.000 0.340 233 Y C -0.932 175.015 175.900 0.079 0.000 0.965 233 Y CA -0.474 57.698 58.100 0.120 0.000 1.078 233 Y CB 2.211 40.802 38.460 0.218 0.000 1.193 233 Y HN -0.255 nan 8.280 nan 0.000 0.452 234 T N 6.933 121.160 114.554 -0.545 0.000 2.886 234 T HA 0.275 4.625 4.350 -0.000 0.000 0.292 234 T C -1.607 172.687 174.700 -0.677 0.000 1.012 234 T CA -0.488 61.375 62.100 -0.395 0.000 0.982 234 T CB 0.698 69.444 68.868 -0.205 0.000 1.018 234 T HN 0.467 nan 8.240 nan 0.000 0.451 235 F N 4.675 124.344 119.950 -0.467 0.000 2.424 235 F HA 0.645 5.172 4.527 -0.000 0.000 0.356 235 F C -0.848 174.851 175.800 -0.169 0.000 1.110 235 F CA -0.481 57.337 58.000 -0.303 0.000 1.161 235 F CB 0.501 39.439 39.000 -0.104 0.000 1.115 235 F HN 0.235 nan 8.300 nan 0.000 0.507 236 V N 6.747 126.204 119.914 -0.761 0.000 2.487 236 V HA 0.466 4.586 4.120 -0.000 0.000 0.298 236 V C -0.747 174.966 176.094 -0.633 0.000 1.028 236 V CA -0.672 61.293 62.300 -0.558 0.000 0.860 236 V CB 1.482 33.108 31.823 -0.328 0.000 0.991 236 V HN 0.841 nan 8.190 nan 0.000 0.427 237 H N 2.774 121.500 119.070 -0.573 0.000 3.094 237 H HA 0.365 4.921 4.556 -0.000 0.000 0.346 237 H C -1.870 173.343 175.328 -0.192 0.000 1.238 237 H CA -0.436 55.404 56.048 -0.346 0.000 1.209 237 H CB 1.771 31.298 29.762 -0.391 0.000 1.911 237 H HN 0.574 nan 8.280 nan 0.000 0.540 238 Y N 2.016 122.164 120.300 -0.254 0.000 2.304 238 Y HA 0.273 4.823 4.550 0.000 0.000 0.327 238 Y C 0.261 176.246 175.900 0.142 0.000 1.209 238 Y CA -0.217 57.847 58.100 -0.060 0.000 1.299 238 Y CB 0.871 39.250 38.460 -0.135 0.000 1.249 238 Y HN 0.396 nan 8.280 nan 0.000 0.519 239 M N 2.886 122.634 119.600 0.247 0.000 2.259 239 M HA 0.283 4.763 4.480 -0.000 0.000 0.304 239 M C -1.509 174.887 176.300 0.161 0.000 1.019 239 M CA -0.817 54.605 55.300 0.203 0.000 0.922 239 M CB 1.561 34.250 32.600 0.148 0.000 1.600 239 M HN 0.464 nan 8.290 nan 0.000 0.433 240 D N 1.465 121.945 120.400 0.134 0.000 2.181 240 D HA 0.432 5.072 4.640 -0.000 0.000 0.248 240 D C -0.509 175.833 176.300 0.071 0.000 1.020 240 D CA -0.365 53.693 54.000 0.095 0.000 0.891 240 D CB 1.279 42.126 40.800 0.077 0.000 1.187 240 D HN 0.372 nan 8.370 nan 0.000 0.443 241 R N 2.329 122.862 120.500 0.055 0.000 2.221 241 R HA 0.395 4.735 4.340 -0.000 0.000 0.327 241 R C -0.324 175.996 176.300 0.033 0.000 1.033 241 R CA -0.469 55.656 56.100 0.042 0.000 0.887 241 R CB 0.261 30.583 30.300 0.037 0.000 1.057 241 R HN 0.413 nan 8.270 nan 0.000 0.455 242 L N 0.000 121.241 121.223 0.030 0.000 2.949 242 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 242 L CA 0.000 54.854 54.840 0.023 0.000 0.813 242 L CB 0.000 42.072 42.059 0.022 0.000 0.961 242 L HN 0.000 nan 8.230 nan 0.000 0.502