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 2iic_1_A DATA FIRST_RESID 4 DATA SEQUENCE DAIPEVKAIL EAKNEEELVT FTSRWSAEER KELRTQFQDT TGLEFIAFLK DATA SEQUENCE KCIKNGPYED VMALGWDCNI SARVNVIKKA MKNVNDFRAI HDVVLIATPD DATA SEQUENCE ERLKLAQAYK EKTGNDLLQD FVDQIPLTSA ASYLCHLAIR ENRTPRGSVA DATA SEQUENCE SDAEVLKHNL IDADEPDHEA VVRLIITSTA DEYKEINHRF EVLTGKSVQE DATA SEQUENCE AIETRYADKE NARGLCIAHY YNLAPARAVA YAFHSAVETQ NDDMAYEQAA DATA SEQUENCE RITGLFHDLH KFAWVHYACW GVMRDDILSR FQSKEANKVN FRDACLMFWK DATA SEQUENCE LA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.369 176.300 0.115 0.000 2.045 4 D CA 0.000 54.042 54.000 0.071 0.000 0.868 4 D CB 0.000 40.830 40.800 0.050 0.000 0.688 5 A N 0.613 123.538 122.820 0.175 0.000 2.460 5 A HA 0.347 4.723 4.320 0.093 0.000 0.258 5 A C 1.946 179.699 177.584 0.283 0.000 1.300 5 A CA -0.143 52.063 52.037 0.281 0.000 0.913 5 A CB -0.589 18.695 19.000 0.473 0.000 1.031 5 A HN 0.422 nan 8.150 nan 0.000 0.512 6 I N 1.172 121.843 120.570 0.167 0.000 2.179 6 I HA -0.147 4.079 4.170 0.093 0.000 0.242 6 I C -0.154 176.066 176.117 0.173 0.000 1.088 6 I CA 1.504 62.910 61.300 0.177 0.000 1.357 6 I CB -0.738 37.319 38.000 0.095 0.000 1.051 6 I HN 0.273 nan 8.210 nan 0.000 0.409 7 P HA -0.221 nan 4.420 nan 0.000 0.218 7 P C 1.386 178.728 177.300 0.070 0.000 1.148 7 P CA 1.598 64.732 63.100 0.057 0.000 0.822 7 P CB -0.095 31.624 31.700 0.031 0.000 0.784 8 E N 0.130 120.385 120.200 0.091 0.000 2.012 8 E HA -0.162 4.244 4.350 0.093 0.000 0.197 8 E C 2.097 178.624 176.600 -0.121 0.000 1.007 8 E CA 1.338 57.765 56.400 0.045 0.000 0.816 8 E CB -0.647 29.154 29.700 0.169 0.000 0.762 8 E HN -0.064 nan 8.360 nan 0.000 0.451 9 V N 1.269 120.978 119.914 -0.341 0.000 2.332 9 V HA -0.275 3.901 4.120 0.093 0.000 0.248 9 V C 2.458 178.467 176.094 -0.142 0.000 1.055 9 V CA 2.590 64.511 62.300 -0.631 0.000 1.038 9 V CB -0.481 30.882 31.823 -0.766 0.000 0.651 9 V HN 0.290 nan 8.190 nan 0.000 0.450 10 K N 0.986 121.453 120.400 0.111 0.000 2.211 10 K HA -0.075 4.300 4.320 0.093 0.000 0.204 10 K C 1.785 178.499 176.600 0.190 0.000 1.047 10 K CA 2.098 58.573 56.287 0.313 0.000 0.935 10 K CB -0.651 32.048 32.500 0.331 0.000 0.728 10 K HN 0.554 nan 8.250 nan 0.000 0.452 11 A N -0.046 122.820 122.820 0.076 0.000 2.030 11 A HA 0.157 4.533 4.320 0.093 0.000 0.215 11 A C 2.082 179.679 177.584 0.022 0.000 1.164 11 A CA 0.619 52.689 52.037 0.054 0.000 0.697 11 A CB -0.286 18.732 19.000 0.030 0.000 0.827 11 A HN 0.291 nan 8.150 nan 0.000 0.457 12 I N -0.554 119.998 120.570 -0.031 0.000 2.252 12 I HA -0.216 4.010 4.170 0.093 0.000 0.245 12 I C 2.020 178.119 176.117 -0.031 0.000 1.102 12 I CA 0.934 62.203 61.300 -0.052 0.000 1.385 12 I CB -0.223 37.695 38.000 -0.138 0.000 1.064 12 I HN 0.219 nan 8.210 nan 0.000 0.414 13 L N 0.415 121.628 121.223 -0.018 0.000 2.201 13 L HA -0.151 4.245 4.340 0.093 0.000 0.212 13 L C 2.360 179.187 176.870 -0.071 0.000 1.105 13 L CA 1.650 56.462 54.840 -0.048 0.000 0.775 13 L CB -0.666 41.375 42.059 -0.029 0.000 0.913 13 L HN 0.221 nan 8.230 nan 0.000 0.440 14 E N -0.629 119.584 120.200 0.022 0.000 2.076 14 E HA -0.066 4.339 4.350 0.093 0.000 0.190 14 E C 2.091 178.677 176.600 -0.024 0.000 0.979 14 E CA 0.936 57.338 56.400 0.004 0.000 0.807 14 E CB -0.224 29.529 29.700 0.090 0.000 0.761 14 E HN 0.441 nan 8.360 nan 0.000 0.454 15 A N 1.196 124.010 122.820 -0.010 0.000 2.239 15 A HA -0.089 4.287 4.320 0.093 0.000 0.209 15 A C 0.620 178.184 177.584 -0.032 0.000 1.171 15 A CA 0.367 52.395 52.037 -0.016 0.000 0.768 15 A CB -0.431 18.566 19.000 -0.005 0.000 0.790 15 A HN 0.168 nan 8.150 nan 0.000 0.478 16 K N -0.375 119.996 120.400 -0.048 0.000 3.012 16 K HA -0.179 4.197 4.320 0.093 0.000 0.259 16 K C -0.049 176.521 176.600 -0.050 0.000 0.989 16 K CA 0.735 56.986 56.287 -0.059 0.000 0.728 16 K CB -1.558 30.902 32.500 -0.067 0.000 1.260 16 K HN 0.593 nan 8.250 nan 0.000 0.480 17 N N 1.612 120.296 118.700 -0.028 0.000 3.124 17 N HA 0.009 4.805 4.740 0.093 0.000 0.284 17 N C 0.416 175.926 175.510 0.001 0.000 1.209 17 N CA 0.219 53.259 53.050 -0.016 0.000 1.149 17 N CB 0.407 38.895 38.487 0.001 0.000 1.434 17 N HN 0.286 nan 8.380 nan 0.000 0.529 18 E N 0.644 120.810 120.200 -0.056 0.000 2.233 18 E HA -0.221 4.185 4.350 0.093 0.000 0.199 18 E C 0.918 177.557 176.600 0.065 0.000 1.004 18 E CA 1.136 57.488 56.400 -0.079 0.000 0.819 18 E CB 0.316 29.682 29.700 -0.557 0.000 0.738 18 E HN 0.675 nan 8.360 nan 0.000 0.478 19 E N 0.687 120.908 120.200 0.035 0.000 2.107 19 E HA -0.153 4.253 4.350 0.093 0.000 0.191 19 E C 1.856 178.525 176.600 0.115 0.000 0.982 19 E CA 0.626 57.072 56.400 0.077 0.000 0.809 19 E CB -0.057 29.669 29.700 0.042 0.000 0.756 19 E HN 0.274 nan 8.360 nan 0.000 0.459 20 E N 1.270 121.533 120.200 0.105 0.000 2.028 20 E HA -0.122 4.284 4.350 0.093 0.000 0.191 20 E C 2.303 179.026 176.600 0.205 0.000 0.988 20 E CA 0.320 56.797 56.400 0.128 0.000 0.799 20 E CB -0.473 29.276 29.700 0.083 0.000 0.755 20 E HN 0.117 nan 8.360 nan 0.000 0.447 21 L N 1.028 122.374 121.223 0.205 0.000 2.064 21 L HA -0.242 4.154 4.340 0.093 0.000 0.216 21 L C 2.330 179.423 176.870 0.372 0.000 1.077 21 L CA 1.389 56.407 54.840 0.297 0.000 0.766 21 L CB -0.401 41.843 42.059 0.308 0.000 0.890 21 L HN -0.063 nan 8.230 nan 0.000 0.435 22 V N -0.765 119.329 119.914 0.301 0.000 2.223 22 V HA -0.332 3.844 4.120 0.093 0.000 0.244 22 V C 2.532 178.708 176.094 0.137 0.000 1.045 22 V CA 2.341 64.767 62.300 0.211 0.000 1.000 22 V CB -1.298 30.638 31.823 0.189 0.000 0.635 22 V HN 0.701 nan 8.190 nan 0.000 0.445 23 T N -0.226 114.405 114.554 0.128 0.000 2.665 23 T HA -0.330 4.076 4.350 0.093 0.000 0.268 23 T C 1.768 176.520 174.700 0.088 0.000 1.035 23 T CA 2.173 64.315 62.100 0.070 0.000 1.151 23 T CB -0.779 68.133 68.868 0.073 0.000 0.862 23 T HN 0.342 nan 8.240 nan 0.000 0.438 24 F N 2.616 122.611 119.950 0.075 0.000 2.065 24 F HA -0.195 4.387 4.527 0.092 0.000 0.298 24 F C 2.499 178.409 175.800 0.182 0.000 1.112 24 F CA 1.985 60.076 58.000 0.152 0.000 1.212 24 F CB -0.999 38.169 39.000 0.280 0.000 0.975 24 F HN 0.106 nan 8.300 nan 0.000 0.476 25 T N -0.251 114.556 114.554 0.422 0.000 2.929 25 T HA -0.172 4.234 4.350 0.093 0.000 0.271 25 T C 2.181 176.773 174.700 -0.179 0.000 1.085 25 T CA 1.334 63.629 62.100 0.325 0.000 1.125 25 T CB -0.640 68.451 68.868 0.372 0.000 0.874 25 T HN 0.507 nan 8.240 nan 0.000 0.494 26 S N 1.918 117.476 115.700 -0.237 0.000 2.423 26 S HA -0.108 4.418 4.470 0.093 0.000 0.231 26 S C 1.995 176.362 174.600 -0.388 0.000 1.014 26 S CA 0.457 58.470 58.200 -0.313 0.000 0.965 26 S CB -0.276 62.790 63.200 -0.223 0.000 0.785 26 S HN 0.528 nan 8.310 nan 0.000 0.495 27 R N 0.621 120.764 120.500 -0.595 0.000 2.075 27 R HA 0.005 4.401 4.340 0.093 0.000 0.230 27 R C 0.473 176.371 176.300 -0.672 0.000 1.140 27 R CA 0.927 56.553 56.100 -0.791 0.000 0.928 27 R CB -0.761 28.710 30.300 -1.381 0.000 0.834 27 R HN 0.479 nan 8.270 nan 0.000 0.429 28 W N 2.293 123.424 121.300 -0.281 0.000 2.377 28 W HA -0.065 4.651 4.660 0.092 0.000 0.341 28 W C 1.018 177.374 176.519 -0.271 0.000 1.240 28 W CA -0.503 56.680 57.345 -0.270 0.000 1.311 28 W CB 0.080 29.355 29.460 -0.308 0.000 1.175 28 W HN 0.164 nan 8.180 nan 0.000 0.571 29 S N 1.324 117.049 115.700 0.041 0.000 2.747 29 S HA 0.737 5.263 4.470 0.093 0.000 0.300 29 S C 0.972 175.524 174.600 -0.079 0.000 1.121 29 S CA -0.449 57.719 58.200 -0.052 0.000 0.995 29 S CB 1.506 64.684 63.200 -0.037 0.000 1.113 29 S HN 0.717 nan 8.310 nan 0.000 0.547 30 A N 1.449 124.210 122.820 -0.099 0.000 1.863 30 A HA -0.238 4.138 4.320 0.093 0.000 0.218 30 A C 2.074 179.609 177.584 -0.082 0.000 1.233 30 A CA 2.374 54.346 52.037 -0.108 0.000 0.655 30 A CB -1.850 17.085 19.000 -0.108 0.000 0.839 30 A HN 1.061 nan 8.150 nan 0.000 0.454 31 E N -0.194 119.973 120.200 -0.054 0.000 2.110 31 E HA -0.206 4.200 4.350 0.093 0.000 0.193 31 E C 1.741 178.320 176.600 -0.035 0.000 0.988 31 E CA 1.266 57.643 56.400 -0.037 0.000 0.804 31 E CB -0.500 29.186 29.700 -0.024 0.000 0.745 31 E HN 0.764 nan 8.360 nan 0.000 0.458 32 E N 1.005 121.193 120.200 -0.020 0.000 2.070 32 E HA -0.235 4.171 4.350 0.093 0.000 0.197 32 E C 2.272 178.824 176.600 -0.080 0.000 1.004 32 E CA 1.277 57.675 56.400 -0.004 0.000 0.805 32 E CB -0.185 29.587 29.700 0.120 0.000 0.744 32 E HN 0.179 nan 8.360 nan 0.000 0.451 33 R N 1.053 121.484 120.500 -0.115 0.000 2.112 33 R HA -0.209 4.187 4.340 0.093 0.000 0.242 33 R C 2.388 178.652 176.300 -0.060 0.000 1.137 33 R CA 2.019 58.006 56.100 -0.189 0.000 0.944 33 R CB -0.175 29.884 30.300 -0.403 0.000 0.857 33 R HN 0.014 nan 8.270 nan 0.000 0.435 34 K N 0.290 120.662 120.400 -0.046 0.000 2.032 34 K HA -0.258 4.118 4.320 0.093 0.000 0.209 34 K C 1.976 178.563 176.600 -0.021 0.000 1.048 34 K CA 1.953 58.235 56.287 -0.007 0.000 0.927 34 K CB -0.107 32.390 32.500 -0.005 0.000 0.712 34 K HN -0.005 nan 8.250 nan 0.000 0.441 35 E N 1.109 121.284 120.200 -0.041 0.000 2.021 35 E HA -0.245 4.161 4.350 0.093 0.000 0.200 35 E C 1.872 178.429 176.600 -0.072 0.000 1.015 35 E CA 1.637 58.009 56.400 -0.047 0.000 0.824 35 E CB -0.759 28.910 29.700 -0.052 0.000 0.762 35 E HN 0.280 nan 8.360 nan 0.000 0.454 36 L N 1.406 122.546 121.223 -0.137 0.000 2.010 36 L HA -0.243 4.153 4.340 0.093 0.000 0.219 36 L C 2.574 179.345 176.870 -0.165 0.000 1.077 36 L CA 2.645 57.361 54.840 -0.207 0.000 0.773 36 L CB -1.084 40.753 42.059 -0.370 0.000 0.892 36 L HN 0.283 nan 8.230 nan 0.000 0.436 37 R N -1.158 119.241 120.500 -0.168 0.000 2.096 37 R HA -0.202 4.194 4.340 0.093 0.000 0.240 37 R C 2.161 178.482 176.300 0.035 0.000 1.139 37 R CA 2.468 58.467 56.100 -0.169 0.000 0.952 37 R CB -0.439 29.837 30.300 -0.039 0.000 0.854 37 R HN 0.712 nan 8.270 nan 0.000 0.436 38 T N -1.287 113.286 114.554 0.032 0.000 2.812 38 T HA -0.084 4.322 4.350 0.093 0.000 0.264 38 T C 1.917 176.645 174.700 0.047 0.000 1.042 38 T CA 0.604 62.736 62.100 0.052 0.000 1.140 38 T CB -0.286 68.599 68.868 0.028 0.000 0.870 38 T HN 0.200 nan 8.240 nan 0.000 0.445 39 Q N 0.239 120.051 119.800 0.019 0.000 2.045 39 Q HA -0.117 4.279 4.340 0.093 0.000 0.206 39 Q C 2.028 178.045 176.000 0.028 0.000 0.991 39 Q CA 1.788 57.594 55.803 0.005 0.000 0.851 39 Q CB -0.611 28.114 28.738 -0.021 0.000 0.911 39 Q HN 0.663 nan 8.270 nan 0.000 0.418 40 F N 1.636 121.529 119.950 -0.096 0.000 2.091 40 F HA -0.304 4.280 4.527 0.095 0.000 0.299 40 F C 2.631 178.394 175.800 -0.063 0.000 1.103 40 F CA 2.279 60.230 58.000 -0.082 0.000 1.228 40 F CB -0.257 38.696 39.000 -0.079 0.000 0.984 40 F HN 0.154 nan 8.300 nan 0.000 0.477 41 Q N -0.126 119.785 119.800 0.185 0.000 2.226 41 Q HA -0.218 4.178 4.340 0.093 0.000 0.204 41 Q C 1.505 177.465 176.000 -0.066 0.000 0.975 41 Q CA 1.985 57.829 55.803 0.068 0.000 0.866 41 Q CB -0.178 28.643 28.738 0.138 0.000 0.915 41 Q HN 0.442 nan 8.270 nan 0.000 0.440 42 D N -0.568 119.794 120.400 -0.063 0.000 2.149 42 D HA -0.061 4.635 4.640 0.093 0.000 0.206 42 D C 1.478 177.701 176.300 -0.127 0.000 0.967 42 D CA 1.578 55.533 54.000 -0.075 0.000 0.848 42 D CB -0.318 40.455 40.800 -0.046 0.000 0.998 42 D HN 0.185 nan 8.370 nan 0.000 0.474 43 T N -0.594 113.859 114.554 -0.168 0.000 3.163 43 T HA -0.039 4.367 4.350 0.093 0.000 0.260 43 T C 1.647 176.165 174.700 -0.302 0.000 1.156 43 T CA 1.533 63.513 62.100 -0.200 0.000 1.072 43 T CB -0.017 68.742 68.868 -0.182 0.000 0.937 43 T HN 0.326 nan 8.240 nan 0.000 0.528 44 T N -3.114 111.209 114.554 -0.385 0.000 3.098 44 T HA 0.432 4.838 4.350 0.093 0.000 0.256 44 T C 1.704 176.222 174.700 -0.304 0.000 0.921 44 T CA 0.808 62.638 62.100 -0.450 0.000 0.916 44 T CB 0.118 68.463 68.868 -0.873 0.000 1.246 44 T HN 0.364 nan 8.240 nan 0.000 0.511 45 G N 1.705 110.366 108.800 -0.231 0.000 2.141 45 G HA2 -0.138 3.878 3.960 0.093 0.000 0.242 45 G HA3 -0.138 3.878 3.960 0.093 0.000 0.242 45 G C -0.221 174.620 174.900 -0.098 0.000 0.982 45 G CA 0.224 45.247 45.100 -0.128 0.000 0.662 45 G HN 0.730 nan 8.290 nan 0.000 0.527 46 L N 0.599 121.739 121.223 -0.138 0.000 2.333 46 L HA 0.520 4.916 4.340 0.093 0.000 0.280 46 L C 0.353 177.324 176.870 0.170 0.000 1.004 46 L CA -0.991 53.834 54.840 -0.025 0.000 0.820 46 L CB 1.837 43.765 42.059 -0.218 0.000 1.247 46 L HN 0.047 nan 8.230 nan 0.000 0.416 47 E N 2.546 122.849 120.200 0.170 0.000 2.220 47 E HA -0.057 4.349 4.350 0.093 0.000 0.272 47 E C 0.688 177.438 176.600 0.250 0.000 1.099 47 E CA 0.040 56.562 56.400 0.202 0.000 0.907 47 E CB 0.510 30.289 29.700 0.132 0.000 1.022 47 E HN 0.518 nan 8.360 nan 0.000 0.428 48 F N 5.766 125.793 119.950 0.128 0.000 2.082 48 F HA -0.363 4.219 4.527 0.092 0.000 0.298 48 F C 1.556 177.308 175.800 -0.080 0.000 1.091 48 F CA 1.687 59.602 58.000 -0.142 0.000 1.230 48 F CB 0.053 38.838 39.000 -0.359 0.000 0.983 48 F HN 0.518 nan 8.300 nan 0.000 0.485 49 I N 0.741 121.302 120.570 -0.015 0.000 2.113 49 I HA -0.262 3.964 4.170 0.093 0.000 0.238 49 I C 2.841 178.880 176.117 -0.130 0.000 1.070 49 I CA 1.594 62.836 61.300 -0.097 0.000 1.332 49 I CB -2.231 35.822 38.000 0.088 0.000 1.044 49 I HN 0.246 nan 8.210 nan 0.000 0.402 50 A N 0.165 122.974 122.820 -0.018 0.000 1.986 50 A HA -0.272 4.104 4.320 0.093 0.000 0.220 50 A C 2.287 179.859 177.584 -0.020 0.000 1.171 50 A CA 1.522 53.555 52.037 -0.006 0.000 0.640 50 A CB -1.117 17.909 19.000 0.042 0.000 0.811 50 A HN 0.415 nan 8.150 nan 0.000 0.451 51 F N -0.398 119.450 119.950 -0.170 0.000 2.259 51 F HA -0.029 4.554 4.527 0.093 0.000 0.298 51 F C 1.733 177.373 175.800 -0.267 0.000 1.088 51 F CA 1.369 59.267 58.000 -0.170 0.000 1.358 51 F CB -0.098 38.834 39.000 -0.112 0.000 1.040 51 F HN 0.221 nan 8.300 nan 0.000 0.505 52 L N 0.865 121.844 121.223 -0.407 0.000 2.068 52 L HA -0.038 4.358 4.340 0.093 0.000 0.204 52 L C 1.979 178.680 176.870 -0.282 0.000 1.076 52 L CA 1.679 56.247 54.840 -0.454 0.000 0.753 52 L CB -0.863 40.852 42.059 -0.574 0.000 0.910 52 L HN -0.097 nan 8.230 nan 0.000 0.439 53 K N 0.198 120.478 120.400 -0.200 0.000 2.633 53 K HA -0.156 4.220 4.320 0.093 0.000 0.193 53 K C 1.066 177.588 176.600 -0.130 0.000 1.033 53 K CA 1.078 57.294 56.287 -0.118 0.000 0.980 53 K CB -0.085 32.373 32.500 -0.070 0.000 0.800 53 K HN 0.444 nan 8.250 nan 0.000 0.493 54 K N -2.227 118.047 120.400 -0.210 0.000 2.521 54 K HA 0.151 4.527 4.320 0.093 0.000 0.213 54 K C 1.346 177.777 176.600 -0.281 0.000 1.223 54 K CA -0.020 56.145 56.287 -0.205 0.000 1.013 54 K CB -0.013 32.377 32.500 -0.184 0.000 1.017 54 K HN -0.105 nan 8.250 nan 0.000 0.591 55 C N 0.755 119.837 119.300 -0.363 0.000 2.487 55 C HA 0.445 4.961 4.460 0.093 0.000 0.311 55 C C 0.411 175.282 174.990 -0.200 0.000 1.367 55 C CA -0.378 58.420 59.018 -0.366 0.000 1.865 55 C CB -0.208 27.202 27.740 -0.550 0.000 2.277 55 C HN 0.630 nan 8.230 nan 0.000 0.521 56 I N -0.351 120.136 120.570 -0.139 0.000 2.437 56 I HA 0.590 4.816 4.170 0.093 0.000 0.298 56 I C 0.765 176.868 176.117 -0.023 0.000 0.984 56 I CA -1.102 60.168 61.300 -0.050 0.000 1.214 56 I CB 0.211 38.247 38.000 0.060 0.000 1.365 56 I HN -0.080 nan 8.210 nan 0.000 0.469 57 K N 4.218 124.601 120.400 -0.028 0.000 2.560 57 K HA -0.310 4.066 4.320 0.093 0.000 0.209 57 K C -0.103 176.495 176.600 -0.003 0.000 0.672 57 K CA 2.643 58.918 56.287 -0.021 0.000 0.863 57 K CB -0.677 31.809 32.500 -0.022 0.000 0.302 57 K HN 1.050 nan 8.250 nan 0.000 1.039 58 N N -3.190 115.529 118.700 0.032 0.000 7.043 58 N HA 0.372 5.168 4.740 0.093 0.000 0.102 58 N C -1.117 174.417 175.510 0.039 0.000 0.926 58 N CA 0.316 53.382 53.050 0.027 0.000 1.176 58 N CB 0.194 38.679 38.487 -0.004 0.000 1.354 58 N HN 0.925 nan 8.380 nan 0.000 1.075 59 G N 1.706 110.534 108.800 0.046 0.000 2.315 59 G HA2 0.010 4.025 3.960 0.093 0.000 0.296 59 G HA3 0.010 4.025 3.960 0.093 0.000 0.296 59 G C -2.413 172.527 174.900 0.067 0.000 1.289 59 G CA -0.198 44.924 45.100 0.037 0.000 0.996 59 G HN 0.396 nan 8.290 nan 0.000 0.487 60 P HA -0.243 nan 4.420 nan 0.000 0.217 60 P C 1.454 178.875 177.300 0.202 0.000 1.151 60 P CA 2.199 65.303 63.100 0.007 0.000 0.849 60 P CB -0.028 31.577 31.700 -0.159 0.000 0.787 61 Y N 1.604 122.026 120.300 0.203 0.000 2.070 61 Y HA -0.195 4.409 4.550 0.090 0.000 0.279 61 Y C 2.866 178.868 175.900 0.170 0.000 1.134 61 Y CA 2.261 60.528 58.100 0.277 0.000 1.113 61 Y CB -0.894 37.695 38.460 0.215 0.000 0.981 61 Y HN -0.095 nan 8.280 nan 0.000 0.487 62 E N 0.032 120.420 120.200 0.314 0.000 2.114 62 E HA -0.321 4.085 4.350 0.093 0.000 0.199 62 E C 1.680 178.292 176.600 0.021 0.000 1.008 62 E CA 2.011 58.496 56.400 0.141 0.000 0.810 62 E CB -0.295 29.476 29.700 0.118 0.000 0.739 62 E HN 0.566 nan 8.360 nan 0.000 0.456 63 D N 0.116 120.538 120.400 0.036 0.000 2.103 63 D HA -0.176 4.520 4.640 0.093 0.000 0.190 63 D C 1.948 178.221 176.300 -0.046 0.000 0.997 63 D CA 1.418 55.420 54.000 0.002 0.000 0.833 63 D CB -0.628 40.178 40.800 0.010 0.000 0.961 63 D HN 0.117 nan 8.370 nan 0.000 0.447 64 V N 0.417 120.299 119.914 -0.054 0.000 2.332 64 V HA -0.263 3.913 4.120 0.093 0.000 0.248 64 V C 2.180 178.063 176.094 -0.352 0.000 1.055 64 V CA 1.476 63.636 62.300 -0.234 0.000 1.038 64 V CB -0.236 31.467 31.823 -0.200 0.000 0.651 64 V HN 0.190 nan 8.190 nan 0.000 0.450 65 M N -0.182 119.309 119.600 -0.182 0.000 2.099 65 M HA -0.049 4.486 4.480 0.093 0.000 0.262 65 M C 2.282 178.713 176.300 0.218 0.000 1.067 65 M CA 2.149 57.522 55.300 0.121 0.000 1.124 65 M CB -1.486 31.142 32.600 0.048 0.000 1.353 65 M HN 0.464 nan 8.290 nan 0.000 0.410 66 A N -0.619 122.249 122.820 0.079 0.000 2.248 66 A HA 0.018 4.393 4.320 0.093 0.000 0.210 66 A C 2.120 179.764 177.584 0.100 0.000 1.174 66 A CA 0.799 52.894 52.037 0.097 0.000 0.750 66 A CB -0.510 18.503 19.000 0.023 0.000 0.780 66 A HN 0.458 nan 8.150 nan 0.000 0.478 67 L N -2.554 118.690 121.223 0.035 0.000 2.526 67 L HA 0.141 4.537 4.340 0.093 0.000 0.210 67 L C 2.522 179.385 176.870 -0.011 0.000 1.048 67 L CA 0.967 55.796 54.840 -0.017 0.000 0.852 67 L CB -0.384 41.612 42.059 -0.104 0.000 1.128 67 L HN 0.444 nan 8.230 nan 0.000 0.482 68 G N -1.363 107.373 108.800 -0.107 0.000 2.511 68 G HA2 -0.238 3.778 3.960 0.093 0.000 0.217 68 G HA3 -0.238 3.778 3.960 0.093 0.000 0.217 68 G C 1.012 176.010 174.900 0.163 0.000 1.133 68 G CA -0.174 44.921 45.100 -0.008 0.000 0.792 68 G HN 0.348 nan 8.290 nan 0.000 0.539 69 W N 0.692 122.129 121.300 0.228 0.000 3.292 69 W HA 0.361 5.077 4.660 0.092 0.000 0.263 69 W C 0.493 177.116 176.519 0.172 0.000 1.318 69 W CA -0.351 57.139 57.345 0.241 0.000 1.663 69 W CB 0.422 30.095 29.460 0.355 0.000 1.114 69 W HN 0.057 nan 8.180 nan 0.000 0.706 70 D N -1.683 118.891 120.400 0.290 0.000 2.553 70 D HA 0.165 4.861 4.640 0.093 0.000 0.249 70 D C -0.707 175.661 176.300 0.114 0.000 1.062 70 D CA -0.908 53.221 54.000 0.215 0.000 1.085 70 D CB 1.177 42.083 40.800 0.177 0.000 1.350 70 D HN -0.213 nan 8.370 nan 0.000 0.575 71 C N 2.635 121.990 119.300 0.091 0.000 2.627 71 C HA 0.209 4.725 4.460 0.093 0.000 0.404 71 C C 1.911 176.923 174.990 0.037 0.000 1.340 71 C CA -0.336 58.713 59.018 0.052 0.000 1.758 71 C CB -1.494 26.277 27.740 0.052 0.000 2.501 71 C HN 0.627 nan 8.230 nan 0.000 0.588 72 N N 3.420 122.129 118.700 0.016 0.000 2.055 72 N HA -0.202 4.594 4.740 0.093 0.000 0.200 72 N C 1.606 177.121 175.510 0.009 0.000 1.037 72 N CA 2.374 55.425 53.050 0.002 0.000 0.881 72 N CB -0.058 38.428 38.487 -0.002 0.000 1.075 72 N HN 0.806 nan 8.380 nan 0.000 0.470 73 I N 0.928 121.511 120.570 0.022 0.000 2.208 73 I HA -0.216 4.010 4.170 0.093 0.000 0.245 73 I C 2.727 178.866 176.117 0.036 0.000 1.097 73 I CA 0.986 62.303 61.300 0.030 0.000 1.363 73 I CB -1.626 36.394 38.000 0.033 0.000 1.051 73 I HN 0.240 nan 8.210 nan 0.000 0.413 74 S N 0.632 116.356 115.700 0.041 0.000 2.374 74 S HA -0.219 4.307 4.470 0.093 0.000 0.227 74 S C 2.209 176.838 174.600 0.049 0.000 1.037 74 S CA 1.764 59.995 58.200 0.051 0.000 1.024 74 S CB -0.138 63.097 63.200 0.058 0.000 0.861 74 S HN 0.508 nan 8.310 nan 0.000 0.456 75 A N 2.165 125.005 122.820 0.034 0.000 1.841 75 A HA -0.045 4.331 4.320 0.093 0.000 0.214 75 A C 2.175 179.763 177.584 0.007 0.000 1.195 75 A CA 1.366 53.413 52.037 0.017 0.000 0.611 75 A CB -0.770 18.225 19.000 -0.009 0.000 0.835 75 A HN 0.632 nan 8.150 nan 0.000 0.443 76 R N -0.532 119.965 120.500 -0.004 0.000 2.185 76 R HA -0.150 4.246 4.340 0.093 0.000 0.247 76 R C 1.909 178.223 176.300 0.023 0.000 1.159 76 R CA 1.516 57.616 56.100 -0.000 0.000 0.988 76 R CB -0.770 29.535 30.300 0.009 0.000 0.871 76 R HN 0.426 nan 8.270 nan 0.000 0.458 77 V N 1.629 121.573 119.914 0.050 0.000 2.407 77 V HA -0.167 4.009 4.120 0.093 0.000 0.245 77 V C 1.770 177.929 176.094 0.107 0.000 1.041 77 V CA 1.544 63.906 62.300 0.104 0.000 1.040 77 V CB -0.371 31.533 31.823 0.135 0.000 0.671 77 V HN 0.344 nan 8.190 nan 0.000 0.455 78 N N 0.097 118.839 118.700 0.070 0.000 2.331 78 N HA -0.074 4.722 4.740 0.093 0.000 0.180 78 N C 1.716 177.251 175.510 0.042 0.000 1.019 78 N CA 1.025 54.110 53.050 0.058 0.000 0.881 78 N CB 0.026 38.538 38.487 0.043 0.000 0.972 78 N HN 0.353 nan 8.380 nan 0.000 0.435 79 V N 1.753 121.683 119.914 0.028 0.000 2.379 79 V HA -0.113 4.063 4.120 0.093 0.000 0.245 79 V C 2.312 178.415 176.094 0.016 0.000 1.044 79 V CA 0.947 63.255 62.300 0.013 0.000 1.036 79 V CB -0.189 31.634 31.823 0.000 0.000 0.664 79 V HN 0.182 nan 8.190 nan 0.000 0.453 80 I N -0.068 120.517 120.570 0.025 0.000 2.252 80 I HA -0.184 4.042 4.170 0.093 0.000 0.245 80 I C 2.453 178.603 176.117 0.055 0.000 1.102 80 I CA 1.536 62.847 61.300 0.017 0.000 1.385 80 I CB -1.035 36.945 38.000 -0.034 0.000 1.064 80 I HN 0.349 nan 8.210 nan 0.000 0.414 81 K N 1.107 121.573 120.400 0.109 0.000 2.032 81 K HA -0.256 4.120 4.320 0.093 0.000 0.209 81 K C 2.200 178.838 176.600 0.063 0.000 1.048 81 K CA 1.838 58.204 56.287 0.132 0.000 0.927 81 K CB -0.047 32.528 32.500 0.125 0.000 0.712 81 K HN 0.148 nan 8.250 nan 0.000 0.441 82 K N -0.010 120.411 120.400 0.035 0.000 2.103 82 K HA -0.051 4.325 4.320 0.093 0.000 0.204 82 K C 1.835 178.429 176.600 -0.010 0.000 1.052 82 K CA 1.026 57.320 56.287 0.011 0.000 0.945 82 K CB -0.079 32.425 32.500 0.006 0.000 0.722 82 K HN 0.148 nan 8.250 nan 0.000 0.443 83 A N 0.764 123.571 122.820 -0.023 0.000 2.131 83 A HA -0.121 4.254 4.320 0.093 0.000 0.220 83 A C 1.831 179.354 177.584 -0.101 0.000 1.158 83 A CA 1.419 53.416 52.037 -0.068 0.000 0.665 83 A CB -0.365 18.582 19.000 -0.089 0.000 0.795 83 A HN 0.385 nan 8.150 nan 0.000 0.460 84 M N -1.538 118.025 119.600 -0.060 0.000 2.382 84 M HA 0.065 4.600 4.480 0.093 0.000 0.247 84 M C 1.402 177.681 176.300 -0.035 0.000 1.104 84 M CA -0.050 55.209 55.300 -0.068 0.000 1.030 84 M CB 0.162 32.746 32.600 -0.027 0.000 1.424 84 M HN 0.112 nan 8.290 nan 0.000 0.486 85 K N 1.545 121.934 120.400 -0.017 0.000 2.037 85 K HA -0.179 4.197 4.320 0.093 0.000 0.232 85 K C 1.120 177.712 176.600 -0.013 0.000 0.957 85 K CA 1.612 57.894 56.287 -0.008 0.000 1.069 85 K CB -1.086 31.410 32.500 -0.006 0.000 0.686 85 K HN 0.414 nan 8.250 nan 0.000 0.547 86 N N -0.238 118.453 118.700 -0.015 0.000 2.097 86 N HA -0.093 4.703 4.740 0.093 0.000 0.184 86 N C 0.382 175.883 175.510 -0.016 0.000 1.082 86 N CA 1.081 54.124 53.050 -0.011 0.000 0.909 86 N CB 0.005 38.487 38.487 -0.009 0.000 1.051 86 N HN 0.125 nan 8.380 nan 0.000 0.449 87 V N -0.251 119.654 119.914 -0.015 0.000 3.036 87 V HA 0.345 4.521 4.120 0.093 0.000 0.308 87 V C -0.315 175.746 176.094 -0.054 0.000 1.070 87 V CA -0.923 61.370 62.300 -0.012 0.000 1.056 87 V CB 1.101 32.932 31.823 0.013 0.000 1.084 87 V HN 0.282 nan 8.190 nan 0.000 0.471 88 N N 1.844 120.487 118.700 -0.095 0.000 2.422 88 N HA 0.165 4.961 4.740 0.093 0.000 0.264 88 N C -0.482 174.876 175.510 -0.254 0.000 1.063 88 N CA -0.111 52.777 53.050 -0.270 0.000 0.959 88 N CB 0.896 39.042 38.487 -0.569 0.000 1.087 88 N HN 0.830 nan 8.380 nan 0.000 0.483 89 D N 2.869 123.140 120.400 -0.214 0.000 2.498 89 D HA 0.026 4.722 4.640 0.093 0.000 0.229 89 D C 0.733 176.906 176.300 -0.212 0.000 1.188 89 D CA -0.260 53.663 54.000 -0.129 0.000 1.028 89 D CB -0.344 40.406 40.800 -0.082 0.000 1.087 89 D HN 0.341 nan 8.370 nan 0.000 0.510 90 F N 1.599 121.415 119.950 -0.223 0.000 2.192 90 F HA -0.190 4.391 4.527 0.091 0.000 0.301 90 F C 2.458 177.958 175.800 -0.500 0.000 1.079 90 F CA 1.033 58.763 58.000 -0.450 0.000 1.303 90 F CB 0.007 38.699 39.000 -0.513 0.000 1.024 90 F HN 0.267 nan 8.300 nan 0.000 0.494 91 R N -0.199 120.264 120.500 -0.062 0.000 2.073 91 R HA -0.165 4.231 4.340 0.093 0.000 0.234 91 R C 2.470 178.810 176.300 0.065 0.000 1.134 91 R CA 1.377 57.494 56.100 0.028 0.000 0.952 91 R CB -0.794 29.535 30.300 0.050 0.000 0.850 91 R HN 0.301 nan 8.270 nan 0.000 0.433 92 A N 0.937 123.766 122.820 0.015 0.000 1.930 92 A HA -0.096 4.280 4.320 0.093 0.000 0.217 92 A C 2.132 179.739 177.584 0.039 0.000 1.175 92 A CA 1.060 53.117 52.037 0.033 0.000 0.627 92 A CB -0.388 18.610 19.000 -0.003 0.000 0.815 92 A HN 0.173 nan 8.150 nan 0.000 0.443 93 I N -1.232 119.317 120.570 -0.035 0.000 2.163 93 I HA -0.268 3.958 4.170 0.093 0.000 0.240 93 I C 2.425 178.634 176.117 0.153 0.000 1.081 93 I CA 1.575 62.870 61.300 -0.010 0.000 1.353 93 I CB -0.832 37.053 38.000 -0.193 0.000 1.054 93 I HN 0.459 nan 8.210 nan 0.000 0.407 94 H N 0.762 119.872 119.070 0.066 0.000 2.289 94 H HA -0.238 4.373 4.556 0.091 0.000 0.294 94 H C 1.973 177.372 175.328 0.119 0.000 1.095 94 H CA 1.478 57.586 56.048 0.100 0.000 1.256 94 H CB -0.082 29.755 29.762 0.125 0.000 1.359 94 H HN 0.345 nan 8.280 nan 0.000 0.487 95 D N 0.236 120.816 120.400 0.300 0.000 2.126 95 D HA -0.152 4.544 4.640 0.093 0.000 0.190 95 D C 2.341 178.850 176.300 0.348 0.000 1.001 95 D CA 1.061 55.258 54.000 0.328 0.000 0.841 95 D CB -0.524 40.481 40.800 0.340 0.000 0.949 95 D HN 0.152 nan 8.370 nan 0.000 0.446 96 V N 0.630 120.681 119.914 0.228 0.000 2.427 96 V HA -0.158 4.018 4.120 0.093 0.000 0.248 96 V C 2.373 178.555 176.094 0.146 0.000 1.051 96 V CA 1.726 64.127 62.300 0.168 0.000 1.048 96 V CB -0.212 31.664 31.823 0.088 0.000 0.666 96 V HN 0.234 nan 8.190 nan 0.000 0.456 97 V N -3.159 116.833 119.914 0.130 0.000 3.578 97 V HA 0.263 4.439 4.120 0.093 0.000 0.290 97 V C 1.558 177.647 176.094 -0.009 0.000 1.376 97 V CA 0.828 63.174 62.300 0.077 0.000 1.083 97 V CB 0.189 32.089 31.823 0.129 0.000 0.911 97 V HN 0.386 nan 8.190 nan 0.000 0.433 98 L N 0.016 121.223 121.223 -0.028 0.000 2.357 98 L HA 0.410 4.806 4.340 0.093 0.000 0.211 98 L C 1.218 177.836 176.870 -0.421 0.000 1.075 98 L CA 0.668 55.395 54.840 -0.188 0.000 0.830 98 L CB 0.249 42.232 42.059 -0.127 0.000 0.996 98 L HN 0.217 nan 8.230 nan 0.000 0.467 99 I N 1.022 121.486 120.570 -0.176 0.000 2.410 99 I HA 0.340 4.566 4.170 0.093 0.000 0.288 99 I C -0.044 176.130 176.117 0.095 0.000 1.106 99 I CA -0.188 61.048 61.300 -0.107 0.000 1.389 99 I CB -0.142 37.770 38.000 -0.147 0.000 1.561 99 I HN 0.015 nan 8.210 nan 0.000 0.605 100 A N 1.778 124.501 122.820 -0.161 0.000 2.574 100 A HA 0.714 5.090 4.320 0.093 0.000 0.297 100 A C 0.021 177.638 177.584 0.056 0.000 1.062 100 A CA -0.560 51.518 52.037 0.069 0.000 0.686 100 A CB 1.403 20.432 19.000 0.048 0.000 1.285 100 A HN 0.366 nan 8.150 nan 0.000 0.403 101 T N -0.435 114.219 114.554 0.167 0.000 2.899 101 T HA 0.526 4.932 4.350 0.093 0.000 0.284 101 T C -1.954 172.787 174.700 0.069 0.000 1.004 101 T CA -1.459 60.729 62.100 0.146 0.000 1.043 101 T CB 0.963 69.915 68.868 0.141 0.000 1.013 101 T HN 0.212 nan 8.240 nan 0.000 0.518 102 P HA -0.110 nan 4.420 nan 0.000 0.217 102 P C 0.985 178.300 177.300 0.026 0.000 1.148 102 P CA 1.186 64.303 63.100 0.029 0.000 0.834 102 P CB 0.023 31.741 31.700 0.030 0.000 0.783 103 D N -0.853 119.569 120.400 0.036 0.000 2.123 103 D HA -0.142 4.554 4.640 0.093 0.000 0.200 103 D C 1.816 178.136 176.300 0.033 0.000 0.976 103 D CA 0.997 55.015 54.000 0.031 0.000 0.831 103 D CB -0.223 40.597 40.800 0.034 0.000 0.974 103 D HN 0.185 nan 8.370 nan 0.000 0.469 104 E N 0.267 120.496 120.200 0.048 0.000 2.051 104 E HA -0.220 4.186 4.350 0.093 0.000 0.192 104 E C 2.357 178.977 176.600 0.032 0.000 0.991 104 E CA 1.063 57.495 56.400 0.054 0.000 0.799 104 E CB -0.290 29.465 29.700 0.093 0.000 0.748 104 E HN 0.460 nan 8.360 nan 0.000 0.449 105 R N 0.890 121.401 120.500 0.019 0.000 2.120 105 R HA -0.094 4.302 4.340 0.093 0.000 0.234 105 R C 2.306 178.595 176.300 -0.017 0.000 1.123 105 R CA 0.888 56.982 56.100 -0.009 0.000 0.975 105 R CB -0.492 29.794 30.300 -0.022 0.000 0.866 105 R HN 0.119 nan 8.270 nan 0.000 0.446 106 L N 1.784 123.005 121.223 -0.004 0.000 1.994 106 L HA -0.085 4.311 4.340 0.093 0.000 0.208 106 L C 2.158 179.029 176.870 0.002 0.000 1.071 106 L CA 1.892 56.729 54.840 -0.005 0.000 0.745 106 L CB -0.703 41.358 42.059 0.003 0.000 0.892 106 L HN 0.255 nan 8.230 nan 0.000 0.431 107 K N -0.731 119.676 120.400 0.012 0.000 2.211 107 K HA -0.220 4.156 4.320 0.093 0.000 0.204 107 K C 1.893 178.505 176.600 0.021 0.000 1.047 107 K CA 0.951 57.248 56.287 0.018 0.000 0.935 107 K CB -0.147 32.367 32.500 0.023 0.000 0.728 107 K HN 0.134 nan 8.250 nan 0.000 0.452 108 L N 1.091 122.322 121.223 0.012 0.000 1.988 108 L HA -0.078 4.317 4.340 0.093 0.000 0.207 108 L C 2.268 179.148 176.870 0.015 0.000 1.071 108 L CA 1.818 56.664 54.840 0.010 0.000 0.744 108 L CB -0.840 41.206 42.059 -0.022 0.000 0.893 108 L HN 0.104 nan 8.230 nan 0.000 0.433 109 A N -1.026 121.780 122.820 -0.024 0.000 1.958 109 A HA -0.336 4.040 4.320 0.093 0.000 0.221 109 A C 2.261 179.872 177.584 0.045 0.000 1.178 109 A CA 2.193 54.218 52.037 -0.019 0.000 0.642 109 A CB -0.758 18.212 19.000 -0.050 0.000 0.816 109 A HN 0.619 nan 8.150 nan 0.000 0.453 110 Q N -0.530 119.289 119.800 0.031 0.000 1.994 110 Q HA 0.079 4.475 4.340 0.093 0.000 0.198 110 Q C 2.201 178.229 176.000 0.046 0.000 0.976 110 Q CA 2.187 58.009 55.803 0.031 0.000 0.828 110 Q CB -0.810 27.940 28.738 0.019 0.000 0.894 110 Q HN 0.538 nan 8.270 nan 0.000 0.432 111 A N -0.630 122.224 122.820 0.057 0.000 1.978 111 A HA -0.205 4.171 4.320 0.093 0.000 0.220 111 A C 2.017 179.658 177.584 0.095 0.000 1.170 111 A CA 1.628 53.703 52.037 0.063 0.000 0.636 111 A CB -0.936 18.103 19.000 0.064 0.000 0.810 111 A HN 0.573 nan 8.150 nan 0.000 0.448 112 Y N 0.397 120.681 120.300 -0.027 0.000 2.153 112 Y HA -0.133 4.473 4.550 0.094 0.000 0.289 112 Y C 2.323 178.204 175.900 -0.032 0.000 1.127 112 Y CA 2.114 60.194 58.100 -0.032 0.000 1.131 112 Y CB -0.423 38.002 38.460 -0.058 0.000 0.995 112 Y HN 0.308 nan 8.280 nan 0.000 0.505 113 K N 0.649 121.063 120.400 0.024 0.000 2.218 113 K HA -0.241 4.135 4.320 0.093 0.000 0.205 113 K C 1.348 177.894 176.600 -0.090 0.000 1.046 113 K CA 2.045 58.296 56.287 -0.061 0.000 0.933 113 K CB -0.214 32.286 32.500 -0.000 0.000 0.728 113 K HN 0.712 nan 8.250 nan 0.000 0.454 114 E N -1.226 118.939 120.200 -0.059 0.000 2.498 114 E HA -0.010 4.396 4.350 0.093 0.000 0.203 114 E C 1.375 177.937 176.600 -0.063 0.000 1.013 114 E CA -0.034 56.336 56.400 -0.051 0.000 0.927 114 E CB 0.515 30.204 29.700 -0.019 0.000 1.012 114 E HN 0.023 nan 8.360 nan 0.000 0.482 115 K N 1.158 121.497 120.400 -0.101 0.000 2.387 115 K HA 0.047 4.423 4.320 0.093 0.000 0.197 115 K C 1.806 178.315 176.600 -0.152 0.000 1.127 115 K CA 1.517 57.751 56.287 -0.089 0.000 0.950 115 K CB 0.306 32.781 32.500 -0.042 0.000 1.017 115 K HN 0.134 nan 8.250 nan 0.000 0.519 116 T N -4.430 109.950 114.554 -0.290 0.000 2.969 116 T HA 0.360 4.766 4.350 0.093 0.000 0.250 116 T C 1.481 176.031 174.700 -0.251 0.000 1.021 116 T CA 0.563 62.465 62.100 -0.330 0.000 1.003 116 T CB 0.632 69.113 68.868 -0.644 0.000 1.040 116 T HN 0.261 nan 8.240 nan 0.000 0.492 117 G N 2.697 111.360 108.800 -0.229 0.000 2.399 117 G HA2 -0.247 3.769 3.960 0.093 0.000 0.216 117 G HA3 -0.247 3.769 3.960 0.093 0.000 0.216 117 G C 0.096 174.916 174.900 -0.134 0.000 1.096 117 G CA -0.073 44.941 45.100 -0.142 0.000 0.650 117 G HN 0.831 nan 8.290 nan 0.000 0.512 118 N N 1.887 120.481 118.700 -0.178 0.000 2.445 118 N HA 0.453 5.248 4.740 0.093 0.000 0.264 118 N C -0.751 174.725 175.510 -0.057 0.000 1.227 118 N CA 0.075 53.065 53.050 -0.101 0.000 0.963 118 N CB 1.027 39.476 38.487 -0.064 0.000 1.188 118 N HN 0.392 nan 8.380 nan 0.000 0.491 119 D N -0.271 120.141 120.400 0.020 0.000 2.256 119 D HA 0.136 4.832 4.640 0.093 0.000 0.250 119 D C 1.232 177.611 176.300 0.130 0.000 1.093 119 D CA -0.476 53.560 54.000 0.060 0.000 0.882 119 D CB 0.947 41.751 40.800 0.007 0.000 1.185 119 D HN 0.430 nan 8.370 nan 0.000 0.437 120 L N 3.352 124.664 121.223 0.148 0.000 1.990 120 L HA -0.166 4.230 4.340 0.093 0.000 0.213 120 L C 2.319 178.920 176.870 -0.449 0.000 1.072 120 L CA 1.035 55.753 54.840 -0.203 0.000 0.755 120 L CB -0.268 41.503 42.059 -0.480 0.000 0.889 120 L HN 0.640 nan 8.230 nan 0.000 0.432 121 L N -0.616 120.389 121.223 -0.363 0.000 2.187 121 L HA -0.288 4.108 4.340 0.093 0.000 0.213 121 L C 2.546 179.304 176.870 -0.187 0.000 1.100 121 L CA 1.167 55.799 54.840 -0.347 0.000 0.765 121 L CB -0.081 41.860 42.059 -0.197 0.000 0.904 121 L HN 0.403 nan 8.230 nan 0.000 0.437 122 Q N 0.267 120.014 119.800 -0.088 0.000 2.049 122 Q HA -0.210 4.186 4.340 0.093 0.000 0.198 122 Q C 1.586 177.608 176.000 0.037 0.000 0.971 122 Q CA 2.091 57.886 55.803 -0.013 0.000 0.833 122 Q CB -0.121 28.623 28.738 0.010 0.000 0.896 122 Q HN 0.434 nan 8.270 nan 0.000 0.434 123 D N -0.475 119.968 120.400 0.073 0.000 2.190 123 D HA -0.156 4.540 4.640 0.093 0.000 0.200 123 D C 1.406 177.846 176.300 0.234 0.000 0.992 123 D CA 1.091 55.185 54.000 0.157 0.000 0.854 123 D CB -0.232 40.718 40.800 0.251 0.000 0.936 123 D HN 0.320 nan 8.370 nan 0.000 0.462 124 F N 0.069 119.949 119.950 -0.116 0.000 2.146 124 F HA -0.175 4.408 4.527 0.093 0.000 0.298 124 F C 2.323 178.051 175.800 -0.120 0.000 1.096 124 F CA 0.183 58.067 58.000 -0.192 0.000 1.275 124 F CB -0.062 38.663 39.000 -0.458 0.000 1.008 124 F HN -0.110 nan 8.300 nan 0.000 0.480 125 V N -0.047 119.911 119.914 0.073 0.000 2.295 125 V HA -0.308 3.868 4.120 0.093 0.000 0.246 125 V C 1.633 177.802 176.094 0.126 0.000 1.049 125 V CA 1.942 64.320 62.300 0.129 0.000 1.024 125 V CB -0.608 31.261 31.823 0.076 0.000 0.648 125 V HN 0.234 nan 8.190 nan 0.000 0.447 126 D N -0.060 120.398 120.400 0.097 0.000 2.096 126 D HA -0.137 4.559 4.640 0.093 0.000 0.200 126 D C 2.376 178.720 176.300 0.074 0.000 0.980 126 D CA 1.266 55.312 54.000 0.077 0.000 0.860 126 D CB -0.504 40.337 40.800 0.069 0.000 1.005 126 D HN 0.344 nan 8.370 nan 0.000 0.449 127 Q N -0.054 119.790 119.800 0.073 0.000 2.170 127 Q HA -0.030 4.365 4.340 0.093 0.000 0.203 127 Q C 0.772 176.785 176.000 0.021 0.000 0.976 127 Q CA 0.712 56.539 55.803 0.040 0.000 0.858 127 Q CB 0.105 28.860 28.738 0.028 0.000 0.907 127 Q HN 0.420 nan 8.270 nan 0.000 0.433 128 I N 2.624 123.227 120.570 0.055 0.000 2.442 128 I HA 0.220 4.446 4.170 0.093 0.000 0.279 128 I C -2.311 173.869 176.117 0.105 0.000 1.081 128 I CA -2.080 59.261 61.300 0.068 0.000 1.197 128 I CB 1.202 39.209 38.000 0.011 0.000 1.394 128 I HN -0.231 nan 8.210 nan 0.000 0.488 129 P HA 0.044 nan 4.420 nan 0.000 0.266 129 P C -0.262 176.969 177.300 -0.115 0.000 1.195 129 P CA 0.015 63.114 63.100 -0.002 0.000 0.768 129 P CB 0.579 32.291 31.700 0.019 0.000 0.838 130 L N 3.235 124.322 121.223 -0.226 0.000 2.399 130 L HA 0.104 4.500 4.340 0.093 0.000 0.257 130 L C 1.364 178.128 176.870 -0.176 0.000 1.236 130 L CA 0.118 54.671 54.840 -0.479 0.000 1.144 130 L CB -0.669 40.923 42.059 -0.778 0.000 1.379 130 L HN 0.545 nan 8.230 nan 0.000 0.414 131 T N -3.428 111.090 114.554 -0.060 0.000 3.053 131 T HA 0.083 4.489 4.350 0.093 0.000 0.236 131 T C 0.996 175.813 174.700 0.195 0.000 0.996 131 T CA 0.263 62.413 62.100 0.083 0.000 1.185 131 T CB 0.178 69.065 68.868 0.032 0.000 0.892 131 T HN 0.457 nan 8.240 nan 0.000 0.432 132 S N 0.693 116.437 115.700 0.073 0.000 2.758 132 S HA 0.794 5.320 4.470 0.093 0.000 0.292 132 S C 1.654 176.276 174.600 0.038 0.000 1.131 132 S CA -0.411 57.788 58.200 -0.002 0.000 0.997 132 S CB 1.163 64.254 63.200 -0.181 0.000 1.111 132 S HN 0.433 nan 8.310 nan 0.000 0.552 133 A N 0.604 123.270 122.820 -0.256 0.000 1.933 133 A HA 0.149 4.525 4.320 0.093 0.000 0.218 133 A C 2.313 179.865 177.584 -0.054 0.000 1.175 133 A CA 1.816 53.775 52.037 -0.130 0.000 0.628 133 A CB -1.706 17.088 19.000 -0.342 0.000 0.814 133 A HN 1.288 nan 8.150 nan 0.000 0.444 134 A N 0.254 122.981 122.820 -0.155 0.000 1.908 134 A HA -0.124 4.252 4.320 0.093 0.000 0.218 134 A C 2.445 180.057 177.584 0.045 0.000 1.181 134 A CA 2.381 54.337 52.037 -0.136 0.000 0.627 134 A CB -0.856 17.735 19.000 -0.681 0.000 0.818 134 A HN 0.754 nan 8.150 nan 0.000 0.445 135 S N -1.757 113.904 115.700 -0.066 0.000 2.414 135 S HA -0.058 4.468 4.470 0.093 0.000 0.227 135 S C 1.772 176.305 174.600 -0.112 0.000 1.022 135 S CA 0.974 59.214 58.200 0.066 0.000 0.958 135 S CB -0.691 62.447 63.200 -0.103 0.000 0.797 135 S HN 0.584 nan 8.310 nan 0.000 0.493 136 Y N 1.741 122.012 120.300 -0.048 0.000 2.352 136 Y HA 0.151 4.756 4.550 0.092 0.000 0.292 136 Y C 2.135 178.063 175.900 0.048 0.000 1.136 136 Y CA 0.552 58.632 58.100 -0.033 0.000 1.227 136 Y CB -0.383 38.073 38.460 -0.008 0.000 0.991 136 Y HN 0.178 nan 8.280 nan 0.000 0.545 137 L N -1.663 119.664 121.223 0.173 0.000 2.017 137 L HA -0.290 4.106 4.340 0.093 0.000 0.208 137 L C 2.365 179.326 176.870 0.150 0.000 1.073 137 L CA 1.059 55.946 54.840 0.078 0.000 0.745 137 L CB -0.576 41.417 42.059 -0.110 0.000 0.894 137 L HN 0.321 nan 8.230 nan 0.000 0.432 138 C N -1.198 118.250 119.300 0.246 0.000 2.429 138 C HA -0.181 4.335 4.460 0.093 0.000 0.277 138 C C 2.588 177.820 174.990 0.404 0.000 1.262 138 C CA 0.571 59.730 59.018 0.235 0.000 1.733 138 C CB -1.199 26.513 27.740 -0.046 0.000 2.010 138 C HN 0.505 nan 8.230 nan 0.000 0.483 139 H N 0.083 119.254 119.070 0.168 0.000 2.260 139 H HA -0.023 4.589 4.556 0.093 0.000 0.304 139 H C 2.314 177.740 175.328 0.163 0.000 1.059 139 H CA 1.059 57.239 56.048 0.220 0.000 1.305 139 H CB -0.434 29.391 29.762 0.105 0.000 1.388 139 H HN 0.304 nan 8.280 nan 0.000 0.496 140 L N 0.780 122.174 121.223 0.285 0.000 2.137 140 L HA -0.234 4.162 4.340 0.093 0.000 0.213 140 L C 2.779 179.716 176.870 0.113 0.000 1.085 140 L CA 0.918 55.864 54.840 0.178 0.000 0.760 140 L CB -0.720 41.434 42.059 0.157 0.000 0.893 140 L HN 0.340 nan 8.230 nan 0.000 0.434 141 A N -0.322 122.566 122.820 0.114 0.000 2.125 141 A HA -0.125 4.251 4.320 0.093 0.000 0.219 141 A C 1.744 179.352 177.584 0.040 0.000 1.156 141 A CA 1.158 53.227 52.037 0.053 0.000 0.671 141 A CB -0.252 18.781 19.000 0.055 0.000 0.794 141 A HN 0.390 nan 8.150 nan 0.000 0.459 142 I N -2.085 118.522 120.570 0.061 0.000 4.081 142 I HA 0.218 4.444 4.170 0.093 0.000 0.333 142 I C 1.588 177.703 176.117 -0.004 0.000 1.413 142 I CA 0.381 61.678 61.300 -0.005 0.000 1.110 142 I CB -0.672 37.276 38.000 -0.086 0.000 1.082 142 I HN 0.304 nan 8.210 nan 0.000 0.402 143 R N 0.385 120.906 120.500 0.035 0.000 2.320 143 R HA 0.209 4.605 4.340 0.093 0.000 0.193 143 R C 0.231 176.553 176.300 0.036 0.000 0.885 143 R CA 0.026 56.148 56.100 0.036 0.000 1.085 143 R CB 0.808 31.149 30.300 0.067 0.000 1.253 143 R HN 0.215 nan 8.270 nan 0.000 0.636 144 E N 2.004 122.230 120.200 0.043 0.000 2.250 144 E HA 0.236 4.642 4.350 0.093 0.000 0.265 144 E C -0.943 175.670 176.600 0.022 0.000 1.033 144 E CA -0.637 55.785 56.400 0.036 0.000 0.888 144 E CB 1.288 31.014 29.700 0.043 0.000 1.151 144 E HN 0.119 nan 8.360 nan 0.000 0.412 145 N N -0.077 118.636 118.700 0.021 0.000 2.229 145 N HA 0.339 5.135 4.740 0.093 0.000 0.298 145 N C -1.086 174.435 175.510 0.020 0.000 1.114 145 N CA -0.927 52.133 53.050 0.017 0.000 0.776 145 N CB 1.166 39.663 38.487 0.018 0.000 1.501 145 N HN 0.143 nan 8.380 nan 0.000 0.474 146 R N 0.267 120.778 120.500 0.019 0.000 2.484 146 R HA 0.340 4.736 4.340 0.093 0.000 0.293 146 R C -0.198 176.119 176.300 0.028 0.000 1.023 146 R CA 0.065 56.179 56.100 0.023 0.000 1.037 146 R CB -0.261 30.054 30.300 0.026 0.000 0.951 146 R HN 0.809 nan 8.270 nan 0.000 0.418 147 T N 0.032 114.605 114.554 0.031 0.000 2.982 147 T HA 0.395 4.801 4.350 0.093 0.000 0.321 147 T C -2.784 171.937 174.700 0.036 0.000 1.229 147 T CA -2.094 60.025 62.100 0.031 0.000 1.044 147 T CB 2.131 71.015 68.868 0.027 0.000 1.184 147 T HN 0.313 nan 8.240 nan 0.000 0.477 148 P HA 0.282 nan 4.420 nan 0.000 0.268 148 P C -0.083 177.237 177.300 0.032 0.000 1.205 148 P CA -0.342 62.779 63.100 0.035 0.000 0.771 148 P CB 1.218 32.934 31.700 0.028 0.000 0.858 149 R N 1.588 122.110 120.500 0.036 0.000 2.279 149 R HA 0.187 4.583 4.340 0.093 0.000 0.195 149 R C 1.113 177.429 176.300 0.026 0.000 0.905 149 R CA 0.481 56.600 56.100 0.033 0.000 1.044 149 R CB -0.125 30.199 30.300 0.040 0.000 1.056 149 R HN 0.790 nan 8.270 nan 0.000 0.535 150 G N 2.168 110.984 108.800 0.025 0.000 2.350 150 G HA2 -0.267 3.748 3.960 0.093 0.000 0.298 150 G HA3 -0.267 3.748 3.960 0.093 0.000 0.298 150 G C 0.019 174.929 174.900 0.017 0.000 1.037 150 G CA 0.753 45.864 45.100 0.018 0.000 1.074 150 G HN 0.410 nan 8.290 nan 0.000 0.511 151 S N -2.462 113.250 115.700 0.020 0.000 2.646 151 S HA 0.405 4.931 4.470 0.093 0.000 0.217 151 S C 1.209 175.822 174.600 0.021 0.000 0.836 151 S CA 0.499 58.711 58.200 0.020 0.000 1.094 151 S CB 0.735 63.949 63.200 0.024 0.000 1.557 151 S HN 0.661 nan 8.310 nan 0.000 0.449 152 V N 2.055 121.978 119.914 0.015 0.000 2.220 152 V HA -0.292 3.884 4.120 0.093 0.000 0.250 152 V C 3.103 179.206 176.094 0.016 0.000 1.056 152 V CA 2.866 65.173 62.300 0.011 0.000 1.016 152 V CB -1.356 30.466 31.823 -0.001 0.000 0.639 152 V HN 0.836 nan 8.190 nan 0.000 0.446 153 A N -1.069 121.758 122.820 0.012 0.000 1.940 153 A HA -0.270 4.106 4.320 0.093 0.000 0.219 153 A C 2.541 180.138 177.584 0.021 0.000 1.176 153 A CA 2.460 54.505 52.037 0.014 0.000 0.631 153 A CB -0.807 18.196 19.000 0.005 0.000 0.814 153 A HN 0.543 nan 8.150 nan 0.000 0.446 154 S N -0.292 115.421 115.700 0.022 0.000 2.356 154 S HA -0.173 4.353 4.470 0.093 0.000 0.223 154 S C 1.603 176.230 174.600 0.044 0.000 1.032 154 S CA 1.652 59.870 58.200 0.029 0.000 1.005 154 S CB -0.465 62.750 63.200 0.026 0.000 0.867 154 S HN 0.600 nan 8.310 nan 0.000 0.449 155 D N 1.307 121.736 120.400 0.047 0.000 2.224 155 D HA 0.098 4.793 4.640 0.093 0.000 0.205 155 D C 2.082 178.435 176.300 0.087 0.000 0.965 155 D CA 1.045 55.083 54.000 0.064 0.000 0.852 155 D CB -0.517 40.318 40.800 0.059 0.000 0.947 155 D HN 0.508 nan 8.370 nan 0.000 0.494 156 A N 1.053 123.921 122.820 0.080 0.000 2.067 156 A HA -0.146 4.230 4.320 0.093 0.000 0.219 156 A C 1.977 179.637 177.584 0.127 0.000 1.158 156 A CA 1.058 53.173 52.037 0.131 0.000 0.661 156 A CB -0.100 18.957 19.000 0.096 0.000 0.801 156 A HN 0.012 nan 8.150 nan 0.000 0.452 157 E N -0.245 120.003 120.200 0.080 0.000 2.170 157 E HA -0.036 4.370 4.350 0.093 0.000 0.191 157 E C 2.095 178.773 176.600 0.129 0.000 0.981 157 E CA 0.988 57.426 56.400 0.064 0.000 0.830 157 E CB -0.353 29.369 29.700 0.037 0.000 0.775 157 E HN 0.412 nan 8.360 nan 0.000 0.470 158 V N 1.646 121.637 119.914 0.128 0.000 2.469 158 V HA -0.226 3.950 4.120 0.093 0.000 0.251 158 V C 2.372 178.554 176.094 0.145 0.000 1.064 158 V CA 1.337 63.713 62.300 0.127 0.000 1.066 158 V CB -0.526 31.350 31.823 0.087 0.000 0.667 158 V HN 0.182 nan 8.190 nan 0.000 0.461 159 L N -0.620 120.729 121.223 0.210 0.000 2.145 159 L HA 0.057 4.453 4.340 0.093 0.000 0.201 159 L C 1.753 178.854 176.870 0.385 0.000 1.075 159 L CA 0.813 55.835 54.840 0.303 0.000 0.773 159 L CB -0.251 42.028 42.059 0.366 0.000 0.936 159 L HN 0.149 nan 8.230 nan 0.000 0.451 160 K N -0.081 120.473 120.400 0.256 0.000 2.278 160 K HA -0.006 4.370 4.320 0.093 0.000 0.237 160 K C 0.110 176.777 176.600 0.112 0.000 1.229 160 K CA 0.336 56.615 56.287 -0.012 0.000 1.155 160 K CB -0.150 32.123 32.500 -0.377 0.000 1.590 160 K HN 0.427 nan 8.250 nan 0.000 0.290 161 H N 0.388 119.477 119.070 0.032 0.000 1.795 161 H HA -0.037 4.575 4.556 0.093 0.000 0.115 161 H C 0.521 175.869 175.328 0.034 0.000 1.163 161 H CA -0.344 55.712 56.048 0.014 0.000 0.434 161 H CB 0.025 29.792 29.762 0.008 0.000 0.319 161 H HN 0.372 nan 8.280 nan 0.000 0.209 162 N N 1.057 119.773 118.700 0.027 0.000 2.463 162 N HA 0.068 4.864 4.740 0.093 0.000 0.181 162 N C 1.236 176.791 175.510 0.074 0.000 1.078 162 N CA 0.832 53.852 53.050 -0.051 0.000 0.902 162 N CB 0.601 39.060 38.487 -0.046 0.000 0.970 162 N HN 0.449 nan 8.380 nan 0.000 0.451 163 L N -0.783 120.529 121.223 0.149 0.000 2.781 163 L HA 0.308 4.704 4.340 0.093 0.000 0.245 163 L C 1.451 178.410 176.870 0.148 0.000 1.118 163 L CA 0.176 55.128 54.840 0.187 0.000 0.918 163 L CB 0.585 42.801 42.059 0.261 0.000 1.246 163 L HN -0.010 nan 8.230 nan 0.000 0.526 164 I N -1.164 119.480 120.570 0.124 0.000 3.878 164 I HA 0.024 4.250 4.170 0.093 0.000 0.273 164 I C 1.372 177.527 176.117 0.064 0.000 1.165 164 I CA 0.254 61.602 61.300 0.080 0.000 1.360 164 I CB 0.455 38.479 38.000 0.041 0.000 1.539 164 I HN 0.049 nan 8.210 nan 0.000 0.447 165 D N 2.117 122.578 120.400 0.102 0.000 2.154 165 D HA 0.076 4.772 4.640 0.093 0.000 0.211 165 D C 1.178 177.551 176.300 0.122 0.000 0.977 165 D CA 0.558 54.623 54.000 0.108 0.000 0.869 165 D CB -0.399 40.467 40.800 0.110 0.000 1.022 165 D HN 0.170 nan 8.370 nan 0.000 0.461 166 A N 1.817 124.749 122.820 0.186 0.000 2.615 166 A HA -0.098 4.278 4.320 0.093 0.000 0.230 166 A C 0.967 178.552 177.584 0.001 0.000 1.062 166 A CA 0.361 52.432 52.037 0.057 0.000 0.758 166 A CB 0.257 19.189 19.000 -0.112 0.000 0.995 166 A HN 0.054 nan 8.150 nan 0.000 0.511 167 D N 0.221 120.609 120.400 -0.019 0.000 2.087 167 D HA -0.031 4.665 4.640 0.093 0.000 0.201 167 D C 0.558 176.818 176.300 -0.068 0.000 0.980 167 D CA 1.491 55.470 54.000 -0.035 0.000 0.849 167 D CB -0.056 40.725 40.800 -0.032 0.000 1.001 167 D HN 0.716 nan 8.370 nan 0.000 0.452 168 E N 1.340 121.484 120.200 -0.093 0.000 2.109 168 E HA 0.289 4.695 4.350 0.093 0.000 0.278 168 E C -2.645 173.842 176.600 -0.188 0.000 0.954 168 E CA -2.383 53.934 56.400 -0.138 0.000 0.779 168 E CB 1.541 31.157 29.700 -0.140 0.000 1.093 168 E HN -0.184 nan 8.360 nan 0.000 0.401 169 P HA 0.043 nan 4.420 nan 0.000 0.265 169 P C -0.873 176.255 177.300 -0.287 0.000 1.222 169 P CA -0.164 62.858 63.100 -0.129 0.000 0.767 169 P CB 0.428 32.167 31.700 0.064 0.000 0.801 170 D N 3.359 123.619 120.400 -0.233 0.000 2.383 170 D HA -0.105 4.591 4.640 0.093 0.000 0.275 170 D C 1.063 177.266 176.300 -0.161 0.000 1.344 170 D CA 0.435 54.281 54.000 -0.258 0.000 0.984 170 D CB 0.205 40.896 40.800 -0.182 0.000 1.104 170 D HN 0.373 nan 8.370 nan 0.000 0.524 171 H N 3.186 122.195 119.070 -0.101 0.000 2.270 171 H HA -0.132 4.480 4.556 0.094 0.000 0.299 171 H C 1.608 176.764 175.328 -0.286 0.000 1.077 171 H CA 1.350 57.333 56.048 -0.107 0.000 1.294 171 H CB -0.177 29.559 29.762 -0.044 0.000 1.371 171 H HN 0.618 nan 8.280 nan 0.000 0.491 172 E N 0.845 120.736 120.200 -0.515 0.000 2.118 172 E HA -0.175 4.231 4.350 0.093 0.000 0.195 172 E C 2.320 178.782 176.600 -0.230 0.000 0.992 172 E CA 1.010 57.012 56.400 -0.662 0.000 0.804 172 E CB 0.015 29.186 29.700 -0.882 0.000 0.741 172 E HN 0.395 nan 8.360 nan 0.000 0.458 173 A N 0.402 123.119 122.820 -0.171 0.000 1.865 173 A HA -0.170 4.206 4.320 0.093 0.000 0.217 173 A C 2.399 179.963 177.584 -0.034 0.000 1.191 173 A CA 1.779 53.767 52.037 -0.082 0.000 0.623 173 A CB -0.729 18.222 19.000 -0.083 0.000 0.826 173 A HN 0.228 nan 8.150 nan 0.000 0.444 174 V N -0.519 119.385 119.914 -0.016 0.000 2.453 174 V HA -0.176 4.000 4.120 0.093 0.000 0.247 174 V C 2.519 178.613 176.094 -0.001 0.000 1.048 174 V CA 1.688 63.998 62.300 0.016 0.000 1.049 174 V CB -0.724 31.131 31.823 0.053 0.000 0.672 174 V HN 0.348 nan 8.190 nan 0.000 0.457 175 V N 0.329 120.234 119.914 -0.015 0.000 2.343 175 V HA -0.266 3.910 4.120 0.093 0.000 0.247 175 V C 2.598 178.694 176.094 0.003 0.000 1.051 175 V CA 2.465 64.757 62.300 -0.014 0.000 1.036 175 V CB -0.754 31.088 31.823 0.031 0.000 0.654 175 V HN 0.522 nan 8.190 nan 0.000 0.451 176 R N -0.111 120.397 120.500 0.013 0.000 2.096 176 R HA -0.144 4.252 4.340 0.093 0.000 0.235 176 R C 2.333 178.650 176.300 0.028 0.000 1.127 176 R CA 1.644 57.760 56.100 0.026 0.000 0.968 176 R CB -0.369 29.946 30.300 0.025 0.000 0.861 176 R HN 0.502 nan 8.270 nan 0.000 0.440 177 L N 0.518 121.762 121.223 0.035 0.000 2.079 177 L HA -0.167 4.229 4.340 0.093 0.000 0.210 177 L C 2.029 178.954 176.870 0.093 0.000 1.081 177 L CA 1.432 56.313 54.840 0.068 0.000 0.752 177 L CB -0.064 42.043 42.059 0.079 0.000 0.896 177 L HN 0.309 nan 8.230 nan 0.000 0.433 178 I N -1.278 119.320 120.570 0.047 0.000 2.296 178 I HA -0.223 4.003 4.170 0.093 0.000 0.242 178 I C 2.287 178.327 176.117 -0.128 0.000 1.087 178 I CA 0.356 61.630 61.300 -0.044 0.000 1.393 178 I CB -0.195 37.758 38.000 -0.079 0.000 1.093 178 I HN 0.119 nan 8.210 nan 0.000 0.421 179 I N 0.504 121.028 120.570 -0.077 0.000 2.076 179 I HA -0.276 3.950 4.170 0.093 0.000 0.237 179 I C 1.903 177.995 176.117 -0.042 0.000 1.059 179 I CA 1.773 63.031 61.300 -0.070 0.000 1.317 179 I CB -1.243 36.739 38.000 -0.029 0.000 1.037 179 I HN 0.178 nan 8.210 nan 0.000 0.398 180 T N 2.287 116.838 114.554 -0.006 0.000 4.058 180 T HA 0.177 4.583 4.350 0.093 0.000 0.252 180 T C 0.063 174.780 174.700 0.027 0.000 1.264 180 T CA -0.029 62.079 62.100 0.013 0.000 1.094 180 T CB -0.690 68.194 68.868 0.026 0.000 1.316 180 T HN 0.216 nan 8.240 nan 0.000 0.872 181 S N 1.944 117.654 115.700 0.017 0.000 2.538 181 S HA 0.585 5.111 4.470 0.093 0.000 0.288 181 S C -0.018 174.612 174.600 0.050 0.000 1.108 181 S CA -0.700 57.537 58.200 0.061 0.000 0.971 181 S CB 1.476 64.750 63.200 0.123 0.000 1.041 181 S HN 0.684 nan 8.310 nan 0.000 0.483 182 T N 2.566 117.166 114.554 0.077 0.000 2.814 182 T HA 0.515 4.921 4.350 0.093 0.000 0.297 182 T C 1.629 176.383 174.700 0.090 0.000 0.956 182 T CA -0.162 61.977 62.100 0.066 0.000 1.123 182 T CB 1.103 70.003 68.868 0.055 0.000 0.902 182 T HN 0.889 nan 8.240 nan 0.000 0.528 183 A N 3.112 125.969 122.820 0.062 0.000 1.985 183 A HA -0.218 4.158 4.320 0.093 0.000 0.223 183 A C 2.040 179.676 177.584 0.087 0.000 1.189 183 A CA 2.066 54.142 52.037 0.065 0.000 0.658 183 A CB -0.682 18.331 19.000 0.022 0.000 0.820 183 A HN 0.948 nan 8.150 nan 0.000 0.464 184 D N -1.587 118.851 120.400 0.063 0.000 2.213 184 D HA -0.062 4.634 4.640 0.093 0.000 0.205 184 D C 1.867 178.196 176.300 0.048 0.000 0.961 184 D CA 1.136 55.164 54.000 0.046 0.000 0.853 184 D CB -0.149 40.667 40.800 0.027 0.000 0.967 184 D HN 0.729 nan 8.370 nan 0.000 0.496 185 E N -0.237 120.003 120.200 0.066 0.000 2.158 185 E HA -0.155 4.251 4.350 0.093 0.000 0.191 185 E C 1.760 178.396 176.600 0.060 0.000 0.982 185 E CA 0.317 56.750 56.400 0.055 0.000 0.823 185 E CB 0.064 29.803 29.700 0.066 0.000 0.766 185 E HN 0.189 nan 8.360 nan 0.000 0.468 186 Y N 1.344 121.640 120.300 -0.005 0.000 2.293 186 Y HA -0.155 4.450 4.550 0.092 0.000 0.291 186 Y C 2.139 178.028 175.900 -0.019 0.000 1.137 186 Y CA 1.343 59.433 58.100 -0.017 0.000 1.202 186 Y CB 0.165 38.599 38.460 -0.042 0.000 0.990 186 Y HN -0.136 nan 8.280 nan 0.000 0.537 187 K N 0.515 120.936 120.400 0.034 0.000 2.097 187 K HA -0.187 4.188 4.320 0.093 0.000 0.206 187 K C 1.663 178.247 176.600 -0.028 0.000 1.049 187 K CA 1.683 57.972 56.287 0.003 0.000 0.933 187 K CB -0.041 32.475 32.500 0.028 0.000 0.717 187 K HN 0.300 nan 8.250 nan 0.000 0.442 188 E N 0.950 121.127 120.200 -0.037 0.000 2.028 188 E HA -0.064 4.342 4.350 0.093 0.000 0.190 188 E C 2.248 178.822 176.600 -0.043 0.000 0.984 188 E CA 0.743 57.122 56.400 -0.035 0.000 0.800 188 E CB -0.337 29.341 29.700 -0.036 0.000 0.758 188 E HN 0.336 nan 8.360 nan 0.000 0.448 189 I N 2.179 122.678 120.570 -0.118 0.000 2.087 189 I HA -0.356 3.869 4.170 0.093 0.000 0.240 189 I C 2.503 178.528 176.117 -0.153 0.000 1.054 189 I CA 1.506 62.719 61.300 -0.146 0.000 1.311 189 I CB -0.514 37.330 38.000 -0.260 0.000 1.024 189 I HN 0.184 nan 8.210 nan 0.000 0.402 190 N N 0.433 118.923 118.700 -0.350 0.000 2.104 190 N HA -0.309 4.487 4.740 0.093 0.000 0.190 190 N C 2.104 177.613 175.510 -0.002 0.000 1.024 190 N CA 1.845 54.748 53.050 -0.246 0.000 0.853 190 N CB -0.379 37.901 38.487 -0.345 0.000 1.008 190 N HN 0.460 nan 8.380 nan 0.000 0.424 191 H N 0.901 119.934 119.070 -0.062 0.000 2.387 191 H HA -0.040 4.572 4.556 0.094 0.000 0.299 191 H C 2.079 177.422 175.328 0.025 0.000 1.090 191 H CA 1.489 57.533 56.048 -0.007 0.000 1.332 191 H CB 0.045 29.796 29.762 -0.019 0.000 1.386 191 H HN 0.173 nan 8.280 nan 0.000 0.516 192 R N -0.164 120.482 120.500 0.243 0.000 2.073 192 R HA -0.139 4.257 4.340 0.093 0.000 0.234 192 R C 2.395 178.779 176.300 0.139 0.000 1.134 192 R CA 1.629 57.834 56.100 0.174 0.000 0.952 192 R CB -1.136 29.219 30.300 0.092 0.000 0.850 192 R HN 0.285 nan 8.270 nan 0.000 0.433 193 F N 1.790 121.728 119.950 -0.019 0.000 2.126 193 F HA -0.192 4.391 4.527 0.094 0.000 0.299 193 F C 1.725 177.501 175.800 -0.039 0.000 1.096 193 F CA 1.922 59.902 58.000 -0.033 0.000 1.255 193 F CB -0.186 38.783 39.000 -0.052 0.000 0.997 193 F HN 0.137 nan 8.300 nan 0.000 0.479 194 E N -0.276 120.090 120.200 0.278 0.000 2.110 194 E HA -0.190 4.215 4.350 0.093 0.000 0.193 194 E C 2.429 179.022 176.600 -0.011 0.000 0.988 194 E CA 1.562 58.037 56.400 0.125 0.000 0.804 194 E CB -0.608 29.086 29.700 -0.009 0.000 0.745 194 E HN 0.351 nan 8.360 nan 0.000 0.458 195 V N 1.724 121.628 119.914 -0.018 0.000 2.237 195 V HA -0.261 3.915 4.120 0.093 0.000 0.245 195 V C 2.443 178.500 176.094 -0.062 0.000 1.046 195 V CA 1.494 63.782 62.300 -0.021 0.000 1.007 195 V CB -0.491 31.358 31.823 0.042 0.000 0.638 195 V HN 0.189 nan 8.190 nan 0.000 0.445 196 L N 0.254 121.417 121.223 -0.100 0.000 1.956 196 L HA -0.247 4.149 4.340 0.093 0.000 0.216 196 L C 2.853 179.604 176.870 -0.199 0.000 1.073 196 L CA 2.652 57.399 54.840 -0.155 0.000 0.762 196 L CB -0.971 40.960 42.059 -0.213 0.000 0.889 196 L HN 0.618 nan 8.230 nan 0.000 0.433 197 T N -3.388 110.968 114.554 -0.329 0.000 2.904 197 T HA 0.048 4.454 4.350 0.093 0.000 0.267 197 T C 1.573 176.193 174.700 -0.134 0.000 1.059 197 T CA 0.989 62.911 62.100 -0.298 0.000 1.137 197 T CB 0.035 68.584 68.868 -0.531 0.000 0.879 197 T HN 0.595 nan 8.240 nan 0.000 0.467 198 G N 1.798 110.545 108.800 -0.088 0.000 2.176 198 G HA2 -0.228 3.788 3.960 0.093 0.000 0.253 198 G HA3 -0.228 3.788 3.960 0.093 0.000 0.253 198 G C -0.028 174.877 174.900 0.008 0.000 0.979 198 G CA 0.428 45.508 45.100 -0.034 0.000 0.641 198 G HN 0.995 nan 8.290 nan 0.000 0.530 199 K N -0.054 120.373 120.400 0.046 0.000 2.435 199 K HA 0.731 5.107 4.320 0.093 0.000 0.251 199 K C 0.195 176.918 176.600 0.205 0.000 0.954 199 K CA -0.192 56.156 56.287 0.102 0.000 0.820 199 K CB 1.894 34.453 32.500 0.099 0.000 1.292 199 K HN 0.619 nan 8.250 nan 0.000 0.436 200 S N 0.571 116.351 115.700 0.133 0.000 2.564 200 S HA 0.028 4.554 4.470 0.093 0.000 0.278 200 S C 1.348 175.937 174.600 -0.019 0.000 1.333 200 S CA -0.761 57.489 58.200 0.082 0.000 1.048 200 S CB 1.083 64.312 63.200 0.048 0.000 0.900 200 S HN 0.451 nan 8.310 nan 0.000 0.505 201 V N 2.927 122.646 119.914 -0.325 0.000 2.317 201 V HA -0.284 3.892 4.120 0.093 0.000 0.251 201 V C 2.929 178.709 176.094 -0.524 0.000 1.065 201 V CA 2.536 64.388 62.300 -0.746 0.000 1.049 201 V CB -1.309 29.882 31.823 -1.053 0.000 0.651 201 V HN 1.071 nan 8.190 nan 0.000 0.450 202 Q N 0.007 119.520 119.800 -0.478 0.000 2.045 202 Q HA -0.332 4.064 4.340 0.093 0.000 0.206 202 Q C 2.336 178.309 176.000 -0.045 0.000 0.991 202 Q CA 2.610 58.263 55.803 -0.250 0.000 0.851 202 Q CB -0.260 28.523 28.738 0.075 0.000 0.911 202 Q HN 0.807 nan 8.270 nan 0.000 0.418 203 E N -0.356 119.860 120.200 0.028 0.000 2.038 203 E HA -0.231 4.175 4.350 0.093 0.000 0.195 203 E C 1.892 178.539 176.600 0.077 0.000 1.000 203 E CA 1.253 57.702 56.400 0.082 0.000 0.803 203 E CB -0.314 29.442 29.700 0.094 0.000 0.750 203 E HN 0.483 nan 8.360 nan 0.000 0.448 204 A N 0.790 123.658 122.820 0.081 0.000 1.986 204 A HA -0.179 4.197 4.320 0.093 0.000 0.220 204 A C 2.135 179.782 177.584 0.106 0.000 1.171 204 A CA 1.444 53.562 52.037 0.135 0.000 0.640 204 A CB -0.582 18.591 19.000 0.289 0.000 0.811 204 A HN 0.387 nan 8.150 nan 0.000 0.451 205 I N -0.973 119.609 120.570 0.020 0.000 2.206 205 I HA -0.195 4.031 4.170 0.093 0.000 0.239 205 I C 2.466 178.668 176.117 0.141 0.000 1.078 205 I CA 1.401 62.729 61.300 0.046 0.000 1.367 205 I CB -0.504 37.417 38.000 -0.131 0.000 1.078 205 I HN 0.367 nan 8.210 nan 0.000 0.413 206 E N 0.254 120.514 120.200 0.101 0.000 2.160 206 E HA -0.204 4.202 4.350 0.093 0.000 0.195 206 E C 2.024 178.702 176.600 0.131 0.000 0.991 206 E CA 1.766 58.247 56.400 0.135 0.000 0.810 206 E CB -0.124 29.665 29.700 0.149 0.000 0.742 206 E HN 0.456 nan 8.360 nan 0.000 0.466 207 T N 0.313 114.937 114.554 0.117 0.000 2.942 207 T HA -0.086 4.320 4.350 0.093 0.000 0.265 207 T C 1.805 176.557 174.700 0.086 0.000 1.062 207 T CA 1.163 63.320 62.100 0.094 0.000 1.139 207 T CB 0.002 68.920 68.868 0.084 0.000 0.883 207 T HN 0.010 nan 8.240 nan 0.000 0.468 208 R N 0.311 120.885 120.500 0.123 0.000 2.140 208 R HA 0.098 4.494 4.340 0.093 0.000 0.213 208 R C -0.334 175.948 176.300 -0.029 0.000 1.059 208 R CA 0.712 56.851 56.100 0.065 0.000 1.000 208 R CB -0.322 30.053 30.300 0.126 0.000 0.910 208 R HN 0.358 nan 8.270 nan 0.000 0.455 209 Y N 0.222 120.536 120.300 0.023 0.000 2.504 209 Y HA 0.410 5.015 4.550 0.093 0.000 0.339 209 Y C 1.012 176.917 175.900 0.010 0.000 0.974 209 Y CA -0.337 57.768 58.100 0.009 0.000 1.232 209 Y CB 1.596 40.049 38.460 -0.013 0.000 1.108 209 Y HN 0.151 nan 8.280 nan 0.000 0.509 210 A N 1.837 124.691 122.820 0.056 0.000 1.902 210 A HA -0.159 4.217 4.320 0.093 0.000 0.217 210 A C 1.116 178.737 177.584 0.061 0.000 1.181 210 A CA 1.041 53.106 52.037 0.047 0.000 0.623 210 A CB -0.315 18.690 19.000 0.009 0.000 0.818 210 A HN 0.727 nan 8.150 nan 0.000 0.443 211 D N -0.061 120.377 120.400 0.063 0.000 2.450 211 D HA -0.007 4.689 4.640 0.093 0.000 0.247 211 D C 0.516 176.855 176.300 0.064 0.000 1.162 211 D CA 0.015 54.043 54.000 0.046 0.000 0.879 211 D CB 0.670 41.481 40.800 0.019 0.000 1.163 211 D HN 0.093 nan 8.370 nan 0.000 0.472 212 K N 3.945 124.372 120.400 0.045 0.000 2.057 212 K HA -0.158 4.218 4.320 0.093 0.000 0.207 212 K C 1.743 178.378 176.600 0.059 0.000 1.049 212 K CA 1.099 57.418 56.287 0.053 0.000 0.931 212 K CB -0.172 32.348 32.500 0.032 0.000 0.714 212 K HN 0.609 nan 8.250 nan 0.000 0.440 213 E N 0.807 121.026 120.200 0.031 0.000 2.110 213 E HA -0.117 4.289 4.350 0.093 0.000 0.193 213 E C 1.865 178.498 176.600 0.054 0.000 0.988 213 E CA 0.754 57.174 56.400 0.034 0.000 0.804 213 E CB -0.030 29.654 29.700 -0.027 0.000 0.745 213 E HN 0.360 nan 8.360 nan 0.000 0.458 214 N N 0.053 118.753 118.700 0.000 0.000 2.250 214 N HA -0.076 4.720 4.740 0.093 0.000 0.181 214 N C 1.812 177.263 175.510 -0.099 0.000 1.017 214 N CA 0.804 53.827 53.050 -0.046 0.000 0.866 214 N CB 0.049 38.529 38.487 -0.013 0.000 0.985 214 N HN 0.060 nan 8.380 nan 0.000 0.429 215 A N 1.732 124.560 122.820 0.014 0.000 1.929 215 A HA -0.110 4.266 4.320 0.093 0.000 0.216 215 A C 2.199 179.813 177.584 0.050 0.000 1.176 215 A CA 0.843 52.888 52.037 0.013 0.000 0.628 215 A CB -0.361 18.713 19.000 0.124 0.000 0.816 215 A HN 0.189 nan 8.150 nan 0.000 0.444 216 R N -0.494 120.095 120.500 0.147 0.000 2.062 216 R HA -0.063 4.333 4.340 0.093 0.000 0.231 216 R C 2.309 178.733 176.300 0.207 0.000 1.136 216 R CA 1.583 57.855 56.100 0.287 0.000 0.948 216 R CB -0.820 29.639 30.300 0.265 0.000 0.845 216 R HN 0.398 nan 8.270 nan 0.000 0.430 217 G N 1.438 110.360 108.800 0.203 0.000 2.476 217 G HA2 -0.269 3.747 3.960 0.093 0.000 0.218 217 G HA3 -0.269 3.747 3.960 0.093 0.000 0.218 217 G C 1.500 176.287 174.900 -0.189 0.000 1.164 217 G CA 1.038 46.142 45.100 0.007 0.000 0.768 217 G HN 0.263 nan 8.290 nan 0.000 0.560 218 L N -0.223 120.880 121.223 -0.199 0.000 2.056 218 L HA -0.091 4.305 4.340 0.093 0.000 0.207 218 L C 3.003 179.746 176.870 -0.211 0.000 1.078 218 L CA 0.722 55.412 54.840 -0.250 0.000 0.749 218 L CB -0.519 41.319 42.059 -0.368 0.000 0.901 218 L HN 0.258 nan 8.230 nan 0.000 0.433 219 C N -0.228 118.938 119.300 -0.224 0.000 2.432 219 C HA -0.092 4.424 4.460 0.093 0.000 0.280 219 C C 2.736 177.587 174.990 -0.232 0.000 1.353 219 C CA 0.327 59.129 59.018 -0.360 0.000 1.766 219 C CB -0.572 26.758 27.740 -0.683 0.000 1.924 219 C HN 0.406 nan 8.230 nan 0.000 0.509 220 I N 1.115 121.634 120.570 -0.085 0.000 2.163 220 I HA -0.179 4.047 4.170 0.093 0.000 0.240 220 I C 2.796 178.938 176.117 0.042 0.000 1.081 220 I CA 1.581 62.926 61.300 0.076 0.000 1.353 220 I CB -0.643 37.431 38.000 0.124 0.000 1.054 220 I HN 0.248 nan 8.210 nan 0.000 0.407 221 A N 0.362 123.145 122.820 -0.061 0.000 1.892 221 A HA -0.351 4.025 4.320 0.093 0.000 0.218 221 A C 2.180 179.695 177.584 -0.116 0.000 1.188 221 A CA 2.492 54.467 52.037 -0.104 0.000 0.631 221 A CB -1.233 17.671 19.000 -0.160 0.000 0.822 221 A HN 0.633 nan 8.150 nan 0.000 0.447 222 H N -2.469 116.454 119.070 -0.244 0.000 2.353 222 H HA -0.182 4.429 4.556 0.091 0.000 0.300 222 H C 1.720 176.881 175.328 -0.277 0.000 1.090 222 H CA 2.217 58.075 56.048 -0.316 0.000 1.327 222 H CB -0.319 29.230 29.762 -0.356 0.000 1.383 222 H HN 0.504 nan 8.280 nan 0.000 0.508 223 Y N -1.092 119.145 120.300 -0.104 0.000 2.439 223 Y HA -0.113 4.500 4.550 0.104 0.000 0.292 223 Y C 2.166 177.985 175.900 -0.135 0.000 1.130 223 Y CA 1.075 59.096 58.100 -0.132 0.000 1.254 223 Y CB -0.614 37.860 38.460 0.024 0.000 1.000 223 Y HN 0.337 nan 8.280 nan 0.000 0.554 224 Y N 1.140 121.392 120.300 -0.080 0.000 2.163 224 Y HA -0.244 4.360 4.550 0.091 0.000 0.288 224 Y C 1.968 177.771 175.900 -0.162 0.000 1.136 224 Y CA 1.630 59.663 58.100 -0.111 0.000 1.147 224 Y CB -0.381 38.010 38.460 -0.116 0.000 0.987 224 Y HN 0.030 nan 8.280 nan 0.000 0.509 225 N N 0.289 118.910 118.700 -0.131 0.000 2.513 225 N HA -0.126 4.670 4.740 0.093 0.000 0.187 225 N C 1.147 176.573 175.510 -0.139 0.000 1.056 225 N CA 1.241 54.145 53.050 -0.243 0.000 0.907 225 N CB -0.148 37.866 38.487 -0.788 0.000 0.954 225 N HN 0.462 nan 8.380 nan 0.000 0.445 226 L N -1.036 120.099 121.223 -0.147 0.000 2.731 226 L HA 0.442 4.838 4.340 0.093 0.000 0.240 226 L C -0.006 176.795 176.870 -0.116 0.000 1.120 226 L CA -0.227 54.567 54.840 -0.077 0.000 0.913 226 L CB 0.314 42.340 42.059 -0.056 0.000 1.213 226 L HN -0.073 nan 8.230 nan 0.000 0.515 227 A N -0.608 122.081 122.820 -0.218 0.000 0.909 227 A HA 0.251 4.627 4.320 0.093 0.000 0.189 227 A C -2.468 174.881 177.584 -0.392 0.000 0.906 227 A CA -0.696 51.168 52.037 -0.288 0.000 0.541 227 A CB -0.438 18.367 19.000 -0.325 0.000 0.393 227 A HN -0.106 nan 8.150 nan 0.000 0.323 228 P HA -0.191 nan 4.420 nan 0.000 0.218 228 P C 1.716 178.878 177.300 -0.231 0.000 1.146 228 P CA 2.472 65.247 63.100 -0.542 0.000 0.820 228 P CB 0.321 31.813 31.700 -0.347 0.000 0.778 229 A N -1.096 121.669 122.820 -0.092 0.000 2.067 229 A HA -0.098 4.278 4.320 0.093 0.000 0.217 229 A C 2.258 179.744 177.584 -0.163 0.000 1.156 229 A CA 0.848 52.873 52.037 -0.020 0.000 0.683 229 A CB -0.701 18.425 19.000 0.211 0.000 0.808 229 A HN 0.042 nan 8.150 nan 0.000 0.455 230 R N -0.545 119.709 120.500 -0.410 0.000 2.073 230 R HA -0.049 4.347 4.340 0.093 0.000 0.229 230 R C 2.472 178.762 176.300 -0.017 0.000 1.120 230 R CA 1.116 57.069 56.100 -0.245 0.000 0.967 230 R CB -0.328 29.823 30.300 -0.248 0.000 0.862 230 R HN 0.500 nan 8.270 nan 0.000 0.436 231 A N 0.490 123.313 122.820 0.004 0.000 1.902 231 A HA -0.122 4.253 4.320 0.093 0.000 0.217 231 A C 2.230 179.847 177.584 0.056 0.000 1.181 231 A CA 1.423 53.533 52.037 0.123 0.000 0.623 231 A CB -0.525 18.566 19.000 0.150 0.000 0.818 231 A HN 0.146 nan 8.150 nan 0.000 0.443 232 V N -0.349 119.495 119.914 -0.117 0.000 2.594 232 V HA -0.195 3.980 4.120 0.093 0.000 0.253 232 V C 2.871 179.025 176.094 0.100 0.000 1.069 232 V CA 1.732 63.950 62.300 -0.137 0.000 1.082 232 V CB -1.050 30.592 31.823 -0.302 0.000 0.680 232 V HN 0.633 nan 8.190 nan 0.000 0.469 233 A N -0.659 122.258 122.820 0.161 0.000 1.855 233 A HA -0.171 4.205 4.320 0.093 0.000 0.213 233 A C 2.137 179.821 177.584 0.166 0.000 1.195 233 A CA 1.470 53.698 52.037 0.318 0.000 0.610 233 A CB -0.788 18.506 19.000 0.490 0.000 0.837 233 A HN 0.565 nan 8.150 nan 0.000 0.444 234 Y N 1.088 121.336 120.300 -0.087 0.000 2.151 234 Y HA -0.244 4.375 4.550 0.115 0.000 0.284 234 Y C 2.556 178.328 175.900 -0.214 0.000 1.166 234 Y CA 1.680 59.496 58.100 -0.473 0.000 1.163 234 Y CB -0.505 37.823 38.460 -0.219 0.000 0.974 234 Y HN 0.305 nan 8.280 nan 0.000 0.511 235 A N -0.259 122.567 122.820 0.010 0.000 1.902 235 A HA -0.210 4.166 4.320 0.093 0.000 0.217 235 A C 2.187 179.770 177.584 -0.001 0.000 1.181 235 A CA 1.607 53.651 52.037 0.012 0.000 0.623 235 A CB -1.521 17.590 19.000 0.185 0.000 0.818 235 A HN 0.619 nan 8.150 nan 0.000 0.443 236 F N -0.022 119.917 119.950 -0.018 0.000 2.186 236 F HA -0.138 4.439 4.527 0.083 0.000 0.299 236 F C 2.194 177.999 175.800 0.009 0.000 1.090 236 F CA 2.042 60.063 58.000 0.034 0.000 1.307 236 F CB -0.414 38.605 39.000 0.033 0.000 1.019 236 F HN 0.539 nan 8.300 nan 0.000 0.489 237 H N -1.111 117.900 119.070 -0.098 0.000 2.326 237 H HA -0.113 4.484 4.556 0.068 0.000 0.301 237 H C 2.539 177.570 175.328 -0.495 0.000 1.081 237 H CA 1.975 57.820 56.048 -0.339 0.000 1.334 237 H CB -0.626 28.475 29.762 -1.102 0.000 1.385 237 H HN 0.222 nan 8.280 nan 0.000 0.504 238 S N -0.572 114.674 115.700 -0.757 0.000 2.400 238 S HA -0.179 4.347 4.470 0.093 0.000 0.232 238 S C 2.299 176.645 174.600 -0.423 0.000 1.025 238 S CA 1.222 59.042 58.200 -0.634 0.000 0.993 238 S CB -0.723 62.125 63.200 -0.587 0.000 0.808 238 S HN 0.645 nan 8.310 nan 0.000 0.478 239 A N 0.558 123.161 122.820 -0.362 0.000 1.872 239 A HA 0.093 4.469 4.320 0.093 0.000 0.214 239 A C 2.346 179.746 177.584 -0.306 0.000 1.187 239 A CA 1.442 53.312 52.037 -0.278 0.000 0.614 239 A CB -0.974 17.862 19.000 -0.273 0.000 0.826 239 A HN 0.435 nan 8.150 nan 0.000 0.442 240 V N 1.411 121.079 119.914 -0.411 0.000 2.332 240 V HA -0.282 3.894 4.120 0.093 0.000 0.248 240 V C 2.479 178.366 176.094 -0.346 0.000 1.055 240 V CA 2.324 64.407 62.300 -0.361 0.000 1.038 240 V CB -0.923 30.745 31.823 -0.257 0.000 0.651 240 V HN 0.920 nan 8.190 nan 0.000 0.450 241 E N -0.358 119.586 120.200 -0.428 0.000 2.511 241 E HA -0.073 4.333 4.350 0.093 0.000 0.196 241 E C 0.625 177.090 176.600 -0.225 0.000 1.066 241 E CA 0.342 56.542 56.400 -0.334 0.000 0.871 241 E CB -0.309 29.132 29.700 -0.433 0.000 0.863 241 E HN 0.456 nan 8.360 nan 0.000 0.520 242 T N 2.522 116.951 114.554 -0.209 0.000 2.853 242 T HA -0.013 4.392 4.350 0.093 0.000 0.298 242 T C 0.907 175.550 174.700 -0.095 0.000 0.978 242 T CA -0.165 61.858 62.100 -0.129 0.000 1.152 242 T CB 1.254 70.062 68.868 -0.100 0.000 0.914 242 T HN 0.227 nan 8.240 nan 0.000 0.539 243 Q N 2.351 122.110 119.800 -0.069 0.000 2.119 243 Q HA -0.062 4.334 4.340 0.093 0.000 0.201 243 Q C 1.095 177.076 176.000 -0.032 0.000 0.972 243 Q CA 0.622 56.395 55.803 -0.050 0.000 0.847 243 Q CB -0.139 28.575 28.738 -0.039 0.000 0.903 243 Q HN 0.548 nan 8.270 nan 0.000 0.433 244 N N 2.231 120.916 118.700 -0.025 0.000 2.416 244 N HA -0.066 4.729 4.740 0.093 0.000 0.265 244 N C -0.203 175.313 175.510 0.009 0.000 1.195 244 N CA 0.197 53.239 53.050 -0.014 0.000 0.943 244 N CB 1.032 39.509 38.487 -0.016 0.000 1.115 244 N HN -0.047 nan 8.380 nan 0.000 0.481 245 D N 2.631 123.036 120.400 0.010 0.000 2.133 245 D HA -0.174 4.522 4.640 0.093 0.000 0.195 245 D C 0.810 177.129 176.300 0.032 0.000 0.997 245 D CA 1.364 55.395 54.000 0.051 0.000 0.840 245 D CB 0.174 40.929 40.800 -0.075 0.000 0.947 245 D HN 0.600 nan 8.370 nan 0.000 0.452 246 D N -0.480 119.894 120.400 -0.044 0.000 2.144 246 D HA -0.117 4.579 4.640 0.093 0.000 0.199 246 D C 2.137 178.439 176.300 0.004 0.000 0.984 246 D CA 0.696 54.666 54.000 -0.049 0.000 0.834 246 D CB -0.180 40.586 40.800 -0.056 0.000 0.955 246 D HN 0.295 nan 8.370 nan 0.000 0.465 247 M N 0.378 119.985 119.600 0.011 0.000 2.123 247 M HA -0.065 4.471 4.480 0.093 0.000 0.263 247 M C 2.331 178.645 176.300 0.022 0.000 1.069 247 M CA 1.226 56.532 55.300 0.009 0.000 1.133 247 M CB -0.072 32.525 32.600 -0.005 0.000 1.356 247 M HN -0.038 nan 8.290 nan 0.000 0.415 248 A N -0.512 122.342 122.820 0.056 0.000 1.902 248 A HA -0.186 4.190 4.320 0.093 0.000 0.217 248 A C 1.817 179.456 177.584 0.092 0.000 1.181 248 A CA 1.523 53.594 52.037 0.057 0.000 0.623 248 A CB -1.035 18.003 19.000 0.062 0.000 0.818 248 A HN 0.468 nan 8.150 nan 0.000 0.443 249 Y N -0.177 120.080 120.300 -0.071 0.000 2.242 249 Y HA -0.120 4.499 4.550 0.115 0.000 0.291 249 Y C 2.443 178.095 175.900 -0.413 0.000 1.137 249 Y CA 1.348 59.239 58.100 -0.349 0.000 1.181 249 Y CB -0.317 37.935 38.460 -0.347 0.000 0.989 249 Y HN 0.502 nan 8.280 nan 0.000 0.527 250 E N 0.121 120.291 120.200 -0.050 0.000 2.017 250 E HA -0.276 4.130 4.350 0.093 0.000 0.193 250 E C 2.053 178.626 176.600 -0.045 0.000 0.997 250 E CA 1.579 57.945 56.400 -0.057 0.000 0.804 250 E CB -0.071 29.616 29.700 -0.021 0.000 0.757 250 E HN 0.544 nan 8.360 nan 0.000 0.448 251 Q N -0.012 119.775 119.800 -0.022 0.000 2.045 251 Q HA -0.228 4.168 4.340 0.093 0.000 0.206 251 Q C 2.232 178.255 176.000 0.039 0.000 0.991 251 Q CA 1.706 57.515 55.803 0.011 0.000 0.851 251 Q CB -0.304 28.426 28.738 -0.013 0.000 0.911 251 Q HN 0.342 nan 8.270 nan 0.000 0.418 252 A N 1.043 123.836 122.820 -0.046 0.000 1.908 252 A HA -0.190 4.186 4.320 0.093 0.000 0.218 252 A C 2.298 180.074 177.584 0.320 0.000 1.181 252 A CA 1.791 53.854 52.037 0.043 0.000 0.627 252 A CB -0.870 17.978 19.000 -0.253 0.000 0.818 252 A HN 0.437 nan 8.150 nan 0.000 0.445 253 A N -0.362 122.518 122.820 0.101 0.000 1.858 253 A HA -0.160 4.216 4.320 0.093 0.000 0.216 253 A C 2.246 179.909 177.584 0.132 0.000 1.190 253 A CA 1.808 54.004 52.037 0.264 0.000 0.617 253 A CB -0.560 18.479 19.000 0.065 0.000 0.827 253 A HN 0.571 nan 8.150 nan 0.000 0.443 254 R N -0.211 120.337 120.500 0.079 0.000 2.097 254 R HA -0.145 4.251 4.340 0.093 0.000 0.236 254 R C 2.031 178.382 176.300 0.086 0.000 1.135 254 R CA 2.140 58.267 56.100 0.044 0.000 0.934 254 R CB -0.523 29.808 30.300 0.051 0.000 0.846 254 R HN 0.534 nan 8.270 nan 0.000 0.431 255 I N 0.356 121.087 120.570 0.267 0.000 2.248 255 I HA -0.309 3.917 4.170 0.093 0.000 0.248 255 I C 2.165 178.602 176.117 0.533 0.000 1.107 255 I CA 1.750 63.357 61.300 0.511 0.000 1.373 255 I CB -0.442 37.954 38.000 0.661 0.000 1.055 255 I HN 0.371 nan 8.210 nan 0.000 0.418 256 T N 0.378 115.206 114.554 0.456 0.000 2.701 256 T HA -0.107 4.299 4.350 0.093 0.000 0.263 256 T C 1.939 176.518 174.700 -0.201 0.000 1.040 256 T CA 1.543 63.792 62.100 0.249 0.000 1.147 256 T CB -0.777 68.201 68.868 0.184 0.000 0.865 256 T HN 0.565 nan 8.240 nan 0.000 0.426 257 G N 0.974 109.621 108.800 -0.255 0.000 2.462 257 G HA2 -0.123 3.893 3.960 0.093 0.000 0.220 257 G HA3 -0.123 3.893 3.960 0.093 0.000 0.220 257 G C 1.360 176.131 174.900 -0.214 0.000 1.121 257 G CA 0.564 45.451 45.100 -0.355 0.000 0.758 257 G HN 0.460 nan 8.290 nan 0.000 0.559 258 L N -1.547 119.491 121.223 -0.310 0.000 2.513 258 L HA 0.353 4.749 4.340 0.093 0.000 0.222 258 L C 0.987 177.494 176.870 -0.604 0.000 1.096 258 L CA 0.126 54.617 54.840 -0.582 0.000 0.857 258 L CB 0.293 41.719 42.059 -1.056 0.000 1.026 258 L HN 0.130 nan 8.230 nan 0.000 0.469 259 F N -2.571 117.446 119.950 0.112 0.000 2.825 259 F HA 0.141 4.721 4.527 0.088 0.000 0.322 259 F C 1.926 177.647 175.800 -0.132 0.000 1.127 259 F CA -0.721 57.357 58.000 0.131 0.000 1.164 259 F CB -0.678 38.495 39.000 0.288 0.000 1.101 259 F HN 0.081 nan 8.300 nan 0.000 0.529 260 H N -1.551 117.236 119.070 -0.473 0.000 2.387 260 H HA -0.045 4.566 4.556 0.092 0.000 0.299 260 H C 1.056 176.130 175.328 -0.423 0.000 1.090 260 H CA 1.942 57.395 56.048 -0.991 0.000 1.332 260 H CB 0.019 29.211 29.762 -0.950 0.000 1.386 260 H HN 0.040 nan 8.280 nan 0.000 0.516 261 D N 0.904 120.827 120.400 -0.795 0.000 2.232 261 D HA -0.035 4.661 4.640 0.093 0.000 0.220 261 D C 2.442 178.613 176.300 -0.217 0.000 0.982 261 D CA 0.731 54.418 54.000 -0.521 0.000 0.892 261 D CB -0.247 40.201 40.800 -0.588 0.000 1.040 261 D HN 0.304 nan 8.370 nan 0.000 0.463 262 L N 0.063 121.217 121.223 -0.115 0.000 2.064 262 L HA -0.214 4.182 4.340 0.093 0.000 0.216 262 L C 0.641 177.358 176.870 -0.255 0.000 1.077 262 L CA 1.570 56.361 54.840 -0.081 0.000 0.766 262 L CB -0.385 41.776 42.059 0.169 0.000 0.890 262 L HN 0.164 nan 8.230 nan 0.000 0.435 263 H N -1.760 117.395 119.070 0.141 0.000 2.535 263 H HA 0.106 4.719 4.556 0.094 0.000 0.232 263 H C 0.818 176.288 175.328 0.237 0.000 1.405 263 H CA -0.407 55.748 56.048 0.177 0.000 1.224 263 H CB 0.147 30.012 29.762 0.171 0.000 1.763 263 H HN 0.157 nan 8.280 nan 0.000 0.529 264 K N -0.264 120.220 120.400 0.139 0.000 2.360 264 K HA -0.105 4.271 4.320 0.093 0.000 0.201 264 K C 0.072 176.604 176.600 -0.113 0.000 1.046 264 K CA 1.369 57.686 56.287 0.050 0.000 0.940 264 K CB -0.068 32.306 32.500 -0.208 0.000 0.748 264 K HN 0.185 nan 8.250 nan 0.000 0.465 265 F N 0.937 120.929 119.950 0.071 0.000 2.645 265 F HA 0.367 4.949 4.527 0.092 0.000 0.300 265 F C 2.030 177.654 175.800 -0.293 0.000 1.115 265 F CA -0.481 57.317 58.000 -0.338 0.000 1.355 265 F CB 0.261 39.073 39.000 -0.313 0.000 1.026 265 F HN 0.071 nan 8.300 nan 0.000 0.536 266 A N 1.300 124.206 122.820 0.143 0.000 1.986 266 A HA -0.208 4.168 4.320 0.093 0.000 0.220 266 A C 2.060 179.708 177.584 0.107 0.000 1.171 266 A CA 1.667 53.820 52.037 0.194 0.000 0.640 266 A CB -1.213 17.889 19.000 0.171 0.000 0.811 266 A HN 0.735 nan 8.150 nan 0.000 0.451 267 W N -0.584 120.727 121.300 0.019 0.000 2.468 267 W HA -0.017 4.692 4.660 0.082 0.000 0.262 267 W C 1.134 177.713 176.519 0.100 0.000 1.241 267 W CA 1.022 58.358 57.345 -0.016 0.000 1.232 267 W CB -0.986 28.402 29.460 -0.119 0.000 1.124 267 W HN 0.124 nan 8.180 nan 0.000 0.597 268 V N 1.664 121.356 119.914 -0.370 0.000 2.453 268 V HA -0.271 3.904 4.120 0.093 0.000 0.247 268 V C 2.068 178.022 176.094 -0.233 0.000 1.048 268 V CA 2.333 64.385 62.300 -0.414 0.000 1.049 268 V CB -0.920 30.467 31.823 -0.726 0.000 0.672 268 V HN 0.167 nan 8.190 nan 0.000 0.457 269 H N -2.491 116.590 119.070 0.018 0.000 2.512 269 H HA -0.048 4.562 4.556 0.089 0.000 0.279 269 H C 1.875 177.278 175.328 0.125 0.000 0.999 269 H CA 1.110 57.180 56.048 0.037 0.000 1.283 269 H CB -0.141 29.645 29.762 0.040 0.000 1.421 269 H HN 0.503 nan 8.280 nan 0.000 0.554 270 Y N 1.225 121.673 120.300 0.247 0.000 2.483 270 Y HA -0.163 4.364 4.550 -0.039 0.000 0.291 270 Y C 2.377 178.419 175.900 0.237 0.000 1.143 270 Y CA 0.562 58.888 58.100 0.377 0.000 1.289 270 Y CB -0.197 38.455 38.460 0.321 0.000 0.983 270 Y HN 0.237 nan 8.280 nan 0.000 0.556 271 A N -0.834 122.133 122.820 0.246 0.000 2.032 271 A HA -0.308 4.068 4.320 0.093 0.000 0.221 271 A C 2.395 179.901 177.584 -0.131 0.000 1.165 271 A CA 1.700 53.801 52.037 0.107 0.000 0.645 271 A CB -1.805 17.236 19.000 0.069 0.000 0.807 271 A HN 0.693 nan 8.150 nan 0.000 0.453 272 C N -1.839 117.232 119.300 -0.382 0.000 2.403 272 C HA -0.129 4.387 4.460 0.093 0.000 0.279 272 C C 1.925 176.386 174.990 -0.882 0.000 1.269 272 C CA 1.066 59.613 59.018 -0.786 0.000 1.774 272 C CB -1.209 25.672 27.740 -1.430 0.000 1.993 272 C HN 0.798 nan 8.230 nan 0.000 0.496 273 W N -0.294 120.763 121.300 -0.406 0.000 2.870 273 W HA 0.442 5.152 4.660 0.084 0.000 0.358 273 W C 0.948 177.314 176.519 -0.255 0.000 1.043 273 W CA 0.703 57.741 57.345 -0.511 0.000 1.692 273 W CB -0.642 28.145 29.460 -1.122 0.000 1.100 273 W HN 0.549 nan 8.180 nan 0.000 0.557 274 G N 0.224 109.073 108.800 0.083 0.000 2.278 274 G HA2 0.018 4.034 3.960 0.093 0.000 0.265 274 G HA3 0.018 4.034 3.960 0.093 0.000 0.265 274 G C -1.708 173.462 174.900 0.450 0.000 1.329 274 G CA -0.900 44.356 45.100 0.260 0.000 1.017 274 G HN -0.232 nan 8.290 nan 0.000 0.472 275 V N 2.551 122.708 119.914 0.404 0.000 2.277 275 V HA 0.311 4.487 4.120 0.093 0.000 0.269 275 V C 1.821 177.996 176.094 0.135 0.000 1.036 275 V CA -0.046 62.422 62.300 0.281 0.000 0.821 275 V CB 0.856 32.763 31.823 0.139 0.000 1.052 275 V HN 0.770 nan 8.190 nan 0.000 0.462 276 M N 2.675 122.225 119.600 -0.083 0.000 2.128 276 M HA -0.260 4.275 4.480 0.093 0.000 0.253 276 M C 2.271 178.400 176.300 -0.284 0.000 1.079 276 M CA 2.135 57.056 55.300 -0.632 0.000 1.082 276 M CB -0.246 32.011 32.600 -0.572 0.000 1.335 276 M HN 0.656 nan 8.290 nan 0.000 0.401 277 R N -0.096 120.295 120.500 -0.183 0.000 2.090 277 R HA -0.146 4.250 4.340 0.093 0.000 0.228 277 R C 1.433 177.706 176.300 -0.044 0.000 1.110 277 R CA 1.697 57.712 56.100 -0.141 0.000 0.973 277 R CB -0.158 30.033 30.300 -0.182 0.000 0.869 277 R HN 0.392 nan 8.270 nan 0.000 0.440 278 D N 0.790 121.184 120.400 -0.010 0.000 2.084 278 D HA -0.128 4.568 4.640 0.093 0.000 0.196 278 D C 1.365 177.701 176.300 0.060 0.000 0.985 278 D CA 1.224 55.243 54.000 0.033 0.000 0.826 278 D CB -0.415 40.418 40.800 0.055 0.000 0.978 278 D HN 0.187 nan 8.370 nan 0.000 0.456 279 D N 0.111 120.563 120.400 0.086 0.000 2.263 279 D HA -0.065 4.631 4.640 0.093 0.000 0.208 279 D C 2.086 178.456 176.300 0.118 0.000 0.971 279 D CA 0.285 54.351 54.000 0.109 0.000 0.867 279 D CB -0.089 40.846 40.800 0.225 0.000 0.929 279 D HN 0.301 nan 8.370 nan 0.000 0.492 280 I N -0.182 120.491 120.570 0.171 0.000 2.333 280 I HA -0.145 4.081 4.170 0.093 0.000 0.246 280 I C 2.140 178.434 176.117 0.296 0.000 1.106 280 I CA 0.426 61.950 61.300 0.372 0.000 1.411 280 I CB 0.021 38.172 38.000 0.250 0.000 1.082 280 I HN -0.025 nan 8.210 nan 0.000 0.420 281 L N -0.121 121.190 121.223 0.146 0.000 2.131 281 L HA -0.192 4.204 4.340 0.093 0.000 0.210 281 L C 2.553 179.474 176.870 0.086 0.000 1.092 281 L CA 1.142 56.049 54.840 0.111 0.000 0.759 281 L CB -0.384 41.712 42.059 0.062 0.000 0.903 281 L HN 0.189 nan 8.230 nan 0.000 0.435 282 S N -0.734 114.994 115.700 0.046 0.000 2.327 282 S HA -0.119 4.407 4.470 0.093 0.000 0.213 282 S C 1.962 176.512 174.600 -0.083 0.000 1.032 282 S CA 0.726 58.926 58.200 -0.001 0.000 0.960 282 S CB -0.155 63.046 63.200 0.000 0.000 0.900 282 S HN 0.237 nan 8.310 nan 0.000 0.469 283 R N 1.375 121.740 120.500 -0.225 0.000 2.096 283 R HA -0.035 4.361 4.340 0.093 0.000 0.240 283 R C -0.100 175.820 176.300 -0.634 0.000 1.139 283 R CA 1.426 57.214 56.100 -0.519 0.000 0.952 283 R CB -0.711 29.054 30.300 -0.893 0.000 0.854 283 R HN 0.333 nan 8.270 nan 0.000 0.436 284 F N 1.362 121.319 119.950 0.012 0.000 2.626 284 F HA 0.271 4.886 4.527 0.145 0.000 0.353 284 F C 0.831 176.766 175.800 0.224 0.000 1.230 284 F CA -0.256 57.776 58.000 0.055 0.000 1.298 284 F CB 0.692 39.655 39.000 -0.062 0.000 1.670 284 F HN 0.037 nan 8.300 nan 0.000 0.633 285 Q N -0.166 119.802 119.800 0.281 0.000 2.247 285 Q HA 0.070 4.466 4.340 0.093 0.000 0.211 285 Q C 1.026 177.150 176.000 0.207 0.000 0.861 285 Q CA -0.057 55.872 55.803 0.209 0.000 0.949 285 Q CB 0.609 29.410 28.738 0.105 0.000 1.115 285 Q HN 0.492 nan 8.270 nan 0.000 0.507 286 S N 1.133 117.002 115.700 0.282 0.000 2.553 286 S HA -0.083 4.443 4.470 0.093 0.000 0.293 286 S C 1.065 175.714 174.600 0.082 0.000 1.296 286 S CA 0.435 58.700 58.200 0.107 0.000 1.046 286 S CB 0.502 63.639 63.200 -0.106 0.000 0.810 286 S HN 0.049 nan 8.310 nan 0.000 0.505 287 K N 1.837 122.250 120.400 0.021 0.000 2.373 287 K HA 0.155 4.531 4.320 0.093 0.000 0.200 287 K C -0.067 176.527 176.600 -0.009 0.000 1.054 287 K CA 0.142 56.441 56.287 0.020 0.000 1.065 287 K CB 0.124 32.632 32.500 0.014 0.000 0.886 287 K HN 0.736 nan 8.250 nan 0.000 0.546 288 E N 1.187 121.360 120.200 -0.046 0.000 2.480 288 E HA 0.024 4.430 4.350 0.093 0.000 0.258 288 E C 1.061 177.635 176.600 -0.043 0.000 0.984 288 E CA 0.127 56.490 56.400 -0.061 0.000 0.930 288 E CB 0.610 30.245 29.700 -0.109 0.000 0.936 288 E HN 0.052 nan 8.360 nan 0.000 0.466 289 A N 5.308 128.106 122.820 -0.036 0.000 1.883 289 A HA -0.391 3.985 4.320 0.093 0.000 0.222 289 A C 1.840 179.404 177.584 -0.033 0.000 1.339 289 A CA 2.590 54.606 52.037 -0.034 0.000 0.692 289 A CB -1.241 17.735 19.000 -0.039 0.000 0.845 289 A HN 0.957 nan 8.150 nan 0.000 0.467 290 N N -1.271 117.410 118.700 -0.031 0.000 2.651 290 N HA -0.116 4.680 4.740 0.093 0.000 0.193 290 N C 1.096 176.636 175.510 0.050 0.000 1.149 290 N CA 1.251 54.300 53.050 -0.001 0.000 0.933 290 N CB -0.106 38.378 38.487 -0.006 0.000 0.974 290 N HN 0.621 nan 8.380 nan 0.000 0.448 291 K N -0.627 119.791 120.400 0.030 0.000 2.502 291 K HA 0.147 4.523 4.320 0.093 0.000 0.211 291 K C 1.419 178.177 176.600 0.264 0.000 1.259 291 K CA -0.134 56.222 56.287 0.115 0.000 0.983 291 K CB 0.619 32.964 32.500 -0.258 0.000 1.054 291 K HN -0.063 nan 8.250 nan 0.000 0.572 292 V N 2.715 122.711 119.914 0.138 0.000 2.317 292 V HA -0.304 3.872 4.120 0.093 0.000 0.251 292 V C 1.353 177.565 176.094 0.196 0.000 1.065 292 V CA 1.907 64.294 62.300 0.145 0.000 1.049 292 V CB -0.282 31.574 31.823 0.055 0.000 0.651 292 V HN 0.388 nan 8.190 nan 0.000 0.450 293 N N -1.456 117.352 118.700 0.180 0.000 2.353 293 N HA 0.011 4.807 4.740 0.093 0.000 0.185 293 N C 1.489 177.255 175.510 0.426 0.000 1.098 293 N CA 0.374 53.559 53.050 0.225 0.000 0.872 293 N CB -0.092 38.416 38.487 0.035 0.000 0.970 293 N HN 0.513 nan 8.380 nan 0.000 0.467 294 F N 3.083 123.267 119.950 0.390 0.000 2.120 294 F HA -0.200 4.369 4.527 0.071 0.000 0.300 294 F C 2.506 178.399 175.800 0.155 0.000 1.095 294 F CA 1.483 59.669 58.000 0.309 0.000 1.249 294 F CB -0.014 39.160 39.000 0.290 0.000 0.995 294 F HN -0.077 nan 8.300 nan 0.000 0.480 295 R N 0.349 120.980 120.500 0.219 0.000 2.096 295 R HA -0.210 4.186 4.340 0.093 0.000 0.240 295 R C 1.859 178.131 176.300 -0.047 0.000 1.139 295 R CA 2.332 58.481 56.100 0.081 0.000 0.952 295 R CB -0.579 29.867 30.300 0.244 0.000 0.854 295 R HN 0.302 nan 8.270 nan 0.000 0.436 296 D N -0.293 120.133 120.400 0.043 0.000 2.194 296 D HA -0.042 4.654 4.640 0.093 0.000 0.204 296 D C 1.684 177.999 176.300 0.024 0.000 0.964 296 D CA 1.154 55.179 54.000 0.042 0.000 0.846 296 D CB -0.096 40.755 40.800 0.086 0.000 0.962 296 D HN 0.402 nan 8.370 nan 0.000 0.490 297 A N 0.711 123.550 122.820 0.030 0.000 1.873 297 A HA -0.182 4.194 4.320 0.093 0.000 0.215 297 A C 2.493 180.077 177.584 0.000 0.000 1.186 297 A CA 1.410 53.486 52.037 0.066 0.000 0.616 297 A CB -1.143 17.864 19.000 0.011 0.000 0.823 297 A HN 0.396 nan 8.150 nan 0.000 0.442 298 C N -0.289 118.771 119.300 -0.400 0.000 2.413 298 C HA -0.117 4.399 4.460 0.093 0.000 0.278 298 C C 2.616 177.634 174.990 0.046 0.000 1.224 298 C CA 1.335 60.143 59.018 -0.350 0.000 1.732 298 C CB -1.619 25.645 27.740 -0.793 0.000 2.050 298 C HN 0.598 nan 8.230 nan 0.000 0.463 299 L N 0.586 121.810 121.223 0.001 0.000 2.043 299 L HA -0.225 4.171 4.340 0.093 0.000 0.212 299 L C 2.839 179.742 176.870 0.055 0.000 1.075 299 L CA 2.159 57.031 54.840 0.053 0.000 0.752 299 L CB -0.797 41.268 42.059 0.010 0.000 0.891 299 L HN 0.536 nan 8.230 nan 0.000 0.432 300 M N 0.043 119.651 119.600 0.012 0.000 2.059 300 M HA -0.248 4.288 4.480 0.093 0.000 0.259 300 M C 2.224 178.456 176.300 -0.114 0.000 1.072 300 M CA 2.095 57.349 55.300 -0.077 0.000 1.117 300 M CB -0.772 31.747 32.600 -0.135 0.000 1.320 300 M HN 0.092 nan 8.290 nan 0.000 0.408 301 F N -1.614 118.196 119.950 -0.233 0.000 2.583 301 F HA -0.179 4.403 4.527 0.091 0.000 0.297 301 F C 1.185 176.750 175.800 -0.392 0.000 1.131 301 F CA 0.963 58.719 58.000 -0.407 0.000 1.467 301 F CB -0.568 37.974 39.000 -0.762 0.000 1.097 301 F HN 0.297 nan 8.300 nan 0.000 0.586 302 W N -0.241 121.089 121.300 0.050 0.000 3.008 302 W HA 0.239 4.978 4.660 0.131 0.000 0.355 302 W C 0.510 177.007 176.519 -0.036 0.000 1.095 302 W CA -0.400 56.955 57.345 0.015 0.000 1.738 302 W CB 0.008 29.423 29.460 -0.075 0.000 1.091 302 W HN -0.257 nan 8.180 nan 0.000 0.574 303 K N 0.323 120.775 120.400 0.086 0.000 3.035 303 K HA -0.245 4.131 4.320 0.093 0.000 0.262 303 K C 0.443 177.019 176.600 -0.039 0.000 1.024 303 K CA 0.581 56.869 56.287 0.002 0.000 0.748 303 K CB -1.779 30.720 32.500 -0.002 0.000 1.247 303 K HN 0.341 nan 8.250 nan 0.000 0.482 304 L N -0.649 120.554 121.223 -0.034 0.000 2.515 304 L HA 0.168 4.564 4.340 0.093 0.000 0.223 304 L C 1.471 178.283 176.870 -0.097 0.000 1.079 304 L CA 0.377 55.138 54.840 -0.131 0.000 0.857 304 L CB -0.040 41.937 42.059 -0.137 0.000 1.050 304 L HN 0.421 nan 8.230 nan 0.000 0.476 305 A N 0.000 122.789 122.820 -0.052 0.000 2.254 305 A HA 0.000 4.376 4.320 0.093 0.000 0.244 305 A CA 0.000 52.012 52.037 -0.042 0.000 0.836 305 A CB 0.000 18.976 19.000 -0.040 0.000 0.831 305 A HN 0.000 nan 8.150 nan 0.000 0.486