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 3fxr_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLKLQTLQAL ICIEEVGSLR AAAQLLHLSQ PALSAAIQQL EDELKAPLLV DATA SEQUENCE RTKRGVSLTS FGQAFMKHAR LIVTESRRAQ EEIGQLRGRW EGHITFAASP DATA SEQUENCE AIALAALPLA LASFAREFPD VTVNVRDGMY PAVSPQLRDG TLDFALTAAH DATA SEQUENCE KHDIDTDLEA QPLYVSDVVI VGQRQHPMAN ATRLAELQEC RWAFSSAPRG DATA SEQUENCE PGAIIRNAFA RYGLPEPKLG LVCESFLALP GVVAHSDLLT TMPRTLYERN DATA SEQUENCE AFKDQLCSIP LQDALPNPTI YVLRRHDLPV TPAAAGLIRW IQHHAL 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 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 L N 2.788 124.023 121.223 0.020 0.000 2.483 2 L HA 0.192 4.532 4.340 0.001 0.000 0.276 2 L C -0.003 176.893 176.870 0.042 0.000 1.213 2 L CA 0.407 55.273 54.840 0.043 0.000 0.843 2 L CB 0.277 42.392 42.059 0.093 0.000 1.107 2 L HN 0.556 nan 8.230 nan 0.000 0.487 3 K N 2.267 122.696 120.400 0.049 0.000 2.464 3 K HA 0.218 4.539 4.320 0.001 0.000 0.252 3 K C 0.445 177.083 176.600 0.063 0.000 1.000 3 K CA -0.729 55.585 56.287 0.045 0.000 0.951 3 K CB 1.004 33.524 32.500 0.034 0.000 1.183 3 K HN 0.369 nan 8.250 nan 0.000 0.445 4 L N 3.231 124.488 121.223 0.058 0.000 2.261 4 L HA -0.183 4.158 4.340 0.001 0.000 0.216 4 L C 2.345 179.249 176.870 0.056 0.000 1.114 4 L CA 1.579 56.455 54.840 0.060 0.000 0.777 4 L CB -0.652 41.432 42.059 0.042 0.000 0.910 4 L HN 0.783 nan 8.230 nan 0.000 0.440 5 Q N -0.831 119.000 119.800 0.051 0.000 2.167 5 Q HA -0.166 4.175 4.340 0.001 0.000 0.202 5 Q C 1.627 177.666 176.000 0.065 0.000 0.970 5 Q CA 1.790 57.623 55.803 0.051 0.000 0.855 5 Q CB 0.158 28.926 28.738 0.048 0.000 0.911 5 Q HN 0.510 nan 8.270 nan 0.000 0.438 6 T N 0.958 115.556 114.554 0.073 0.000 3.043 6 T HA 0.065 4.416 4.350 0.001 0.000 0.263 6 T C 1.821 176.583 174.700 0.102 0.000 1.094 6 T CA 0.085 62.234 62.100 0.081 0.000 1.127 6 T CB 0.086 68.994 68.868 0.066 0.000 0.905 6 T HN 0.220 nan 8.240 nan 0.000 0.490 7 L N 1.082 122.374 121.223 0.115 0.000 2.042 7 L HA -0.163 4.178 4.340 0.001 0.000 0.210 7 L C 2.848 179.771 176.870 0.087 0.000 1.076 7 L CA 1.336 56.256 54.840 0.133 0.000 0.749 7 L CB -0.532 41.593 42.059 0.109 0.000 0.893 7 L HN 0.251 nan 8.230 nan 0.000 0.432 8 Q N 0.400 120.237 119.800 0.060 0.000 2.119 8 Q HA -0.128 4.213 4.340 0.001 0.000 0.201 8 Q C 2.142 178.174 176.000 0.054 0.000 0.972 8 Q CA 1.863 57.691 55.803 0.041 0.000 0.847 8 Q CB -0.237 28.516 28.738 0.025 0.000 0.903 8 Q HN 0.397 nan 8.270 nan 0.000 0.433 9 A N 0.609 123.472 122.820 0.071 0.000 1.859 9 A HA -0.211 4.110 4.320 0.001 0.000 0.217 9 A C 2.055 179.685 177.584 0.077 0.000 1.198 9 A CA 1.788 53.874 52.037 0.082 0.000 0.629 9 A CB -1.190 17.869 19.000 0.098 0.000 0.830 9 A HN 0.490 nan 8.150 nan 0.000 0.446 10 L N -0.079 121.199 121.223 0.092 0.000 2.042 10 L HA -0.168 4.173 4.340 0.001 0.000 0.210 10 L C 2.306 179.227 176.870 0.085 0.000 1.076 10 L CA 1.868 56.770 54.840 0.103 0.000 0.749 10 L CB -0.460 41.698 42.059 0.165 0.000 0.893 10 L HN 0.480 nan 8.230 nan 0.000 0.432 11 I N -1.390 119.222 120.570 0.071 0.000 2.127 11 I HA -0.427 3.744 4.170 0.001 0.000 0.241 11 I C 2.809 178.946 176.117 0.033 0.000 1.075 11 I CA 1.692 63.017 61.300 0.042 0.000 1.334 11 I CB -0.592 37.420 38.000 0.020 0.000 1.040 11 I HN 0.559 nan 8.210 nan 0.000 0.405 12 C N 1.426 120.747 119.300 0.035 0.000 2.413 12 C HA -0.180 4.281 4.460 0.001 0.000 0.276 12 C C 2.744 177.754 174.990 0.033 0.000 1.236 12 C CA 0.926 59.962 59.018 0.030 0.000 1.735 12 C CB -0.979 26.781 27.740 0.033 0.000 2.031 12 C HN 0.427 nan 8.230 nan 0.000 0.474 13 I N 1.409 122.005 120.570 0.043 0.000 2.264 13 I HA -0.197 3.974 4.170 0.001 0.000 0.248 13 I C 2.553 178.692 176.117 0.036 0.000 1.111 13 I CA 2.248 63.573 61.300 0.041 0.000 1.382 13 I CB -0.570 37.458 38.000 0.047 0.000 1.060 13 I HN 0.582 nan 8.210 nan 0.000 0.418 14 E N 1.298 121.521 120.200 0.039 0.000 2.208 14 E HA -0.195 4.156 4.350 0.001 0.000 0.193 14 E C 1.747 178.360 176.600 0.022 0.000 0.988 14 E CA 1.172 57.592 56.400 0.033 0.000 0.828 14 E CB -0.170 29.555 29.700 0.040 0.000 0.763 14 E HN 0.492 nan 8.360 nan 0.000 0.478 15 E N 0.419 120.631 120.200 0.019 0.000 2.014 15 E HA -0.107 4.244 4.350 0.001 0.000 0.190 15 E C 2.259 178.866 176.600 0.012 0.000 0.980 15 E CA 1.498 57.905 56.400 0.011 0.000 0.807 15 E CB -0.095 29.610 29.700 0.008 0.000 0.770 15 E HN 0.335 nan 8.360 nan 0.000 0.451 16 V N -1.468 118.455 119.914 0.015 0.000 2.913 16 V HA 0.116 4.237 4.120 0.001 0.000 0.260 16 V C 1.611 177.713 176.094 0.014 0.000 1.098 16 V CA 1.187 63.495 62.300 0.014 0.000 1.121 16 V CB -0.937 30.895 31.823 0.016 0.000 0.714 16 V HN 0.474 nan 8.190 nan 0.000 0.487 17 G N 0.153 108.963 108.800 0.016 0.000 2.196 17 G HA2 -0.312 3.649 3.960 0.001 0.000 0.268 17 G HA3 -0.312 3.649 3.960 0.001 0.000 0.268 17 G C 0.344 175.253 174.900 0.016 0.000 0.975 17 G CA 0.753 45.862 45.100 0.015 0.000 0.648 17 G HN 1.336 nan 8.290 nan 0.000 0.538 18 S N 0.185 115.896 115.700 0.018 0.000 2.500 18 S HA 0.632 5.103 4.470 0.001 0.000 0.301 18 S C 1.821 176.433 174.600 0.021 0.000 1.092 18 S CA -0.271 57.940 58.200 0.017 0.000 1.030 18 S CB 0.876 64.085 63.200 0.015 0.000 1.031 18 S HN 0.865 nan 8.310 nan 0.000 0.483 19 L N 3.287 124.521 121.223 0.019 0.000 1.963 19 L HA -0.085 4.256 4.340 0.001 0.000 0.220 19 L C 2.187 179.071 176.870 0.023 0.000 1.076 19 L CA 1.779 56.631 54.840 0.019 0.000 0.772 19 L CB -2.222 39.845 42.059 0.014 0.000 0.892 19 L HN 0.596 nan 8.230 nan 0.000 0.435 20 R N 0.662 121.175 120.500 0.021 0.000 2.093 20 R HA 0.160 4.500 4.340 0.001 0.000 0.224 20 R C 2.460 178.777 176.300 0.028 0.000 1.101 20 R CA 1.327 57.441 56.100 0.024 0.000 0.979 20 R CB -1.123 29.188 30.300 0.019 0.000 0.877 20 R HN 0.564 nan 8.270 nan 0.000 0.441 21 A N 1.028 123.863 122.820 0.024 0.000 2.131 21 A HA -0.053 4.268 4.320 0.001 0.000 0.220 21 A C 2.147 179.748 177.584 0.028 0.000 1.158 21 A CA 1.591 53.642 52.037 0.023 0.000 0.665 21 A CB -0.374 18.637 19.000 0.018 0.000 0.795 21 A HN 0.303 nan 8.150 nan 0.000 0.460 22 A N -0.427 122.414 122.820 0.036 0.000 2.119 22 A HA 0.342 4.663 4.320 0.001 0.000 0.216 22 A C 2.259 179.881 177.584 0.064 0.000 1.152 22 A CA 1.252 53.318 52.037 0.048 0.000 0.708 22 A CB -0.687 18.345 19.000 0.054 0.000 0.805 22 A HN 1.024 nan 8.150 nan 0.000 0.460 23 A N 0.770 123.629 122.820 0.065 0.000 2.139 23 A HA -0.211 4.110 4.320 0.001 0.000 0.221 23 A C 1.960 179.574 177.584 0.051 0.000 1.159 23 A CA 1.420 53.508 52.037 0.085 0.000 0.662 23 A CB -0.725 18.317 19.000 0.070 0.000 0.796 23 A HN 0.822 nan 8.150 nan 0.000 0.463 24 Q N -0.196 119.621 119.800 0.028 0.000 2.557 24 Q HA 0.058 4.399 4.340 0.001 0.000 0.217 24 Q C 0.761 176.749 176.000 -0.021 0.000 0.978 24 Q CA 0.524 56.330 55.803 0.004 0.000 0.950 24 Q CB -0.613 28.129 28.738 0.007 0.000 0.991 24 Q HN 0.625 nan 8.270 nan 0.000 0.533 25 L N 1.075 122.282 121.223 -0.027 0.000 2.713 25 L HA 0.118 4.458 4.340 0.001 0.000 0.245 25 L C 0.275 176.982 176.870 -0.271 0.000 1.169 25 L CA -0.091 54.690 54.840 -0.099 0.000 0.962 25 L CB -0.287 41.759 42.059 -0.021 0.000 1.161 25 L HN 0.364 nan 8.230 nan 0.000 0.427 26 L N 0.570 121.689 121.223 -0.173 0.000 3.739 26 L HA -0.291 4.050 4.340 0.001 0.000 0.442 26 L C 0.047 176.748 176.870 -0.281 0.000 1.241 26 L CA 0.134 54.868 54.840 -0.177 0.000 0.819 26 L CB -1.251 40.722 42.059 -0.143 0.000 1.679 26 L HN 0.505 nan 8.230 nan 0.000 0.889 27 H N 0.016 119.092 119.070 0.010 0.000 2.507 27 H HA 0.280 4.837 4.556 0.001 0.000 0.281 27 H C 1.142 176.476 175.328 0.009 0.000 1.160 27 H CA -0.318 55.735 56.048 0.010 0.000 0.981 27 H CB 0.336 30.104 29.762 0.010 0.000 1.665 27 H HN 0.423 nan 8.280 nan 0.000 0.554 28 L N -0.118 121.154 121.223 0.081 0.000 2.675 28 L HA -0.002 4.338 4.340 0.001 0.000 0.239 28 L C 1.176 178.076 176.870 0.051 0.000 1.151 28 L CA 0.353 55.225 54.840 0.053 0.000 0.905 28 L CB 0.158 42.233 42.059 0.027 0.000 1.057 28 L HN 0.141 nan 8.230 nan 0.000 0.435 29 S N -1.909 113.834 115.700 0.072 0.000 2.599 29 S HA 0.202 4.672 4.470 0.001 0.000 0.236 29 S C 0.448 175.078 174.600 0.050 0.000 1.077 29 S CA -0.059 58.175 58.200 0.057 0.000 0.906 29 S CB 0.826 64.062 63.200 0.061 0.000 0.804 29 S HN 0.338 nan 8.310 nan 0.000 0.497 30 Q N 0.136 119.974 119.800 0.063 0.000 2.435 30 Q HA 0.276 4.616 4.340 0.001 0.000 0.282 30 Q C -2.826 173.170 176.000 -0.007 0.000 1.020 30 Q CA -1.623 54.193 55.803 0.021 0.000 0.820 30 Q CB 2.459 31.199 28.738 0.003 0.000 1.436 30 Q HN -0.046 nan 8.270 nan 0.000 0.395 31 P HA 0.089 nan 4.420 nan 0.000 0.254 31 P C -0.116 177.127 177.300 -0.095 0.000 1.631 31 P CA 0.315 63.386 63.100 -0.047 0.000 0.861 31 P CB -0.261 31.425 31.700 -0.022 0.000 1.663 32 A N -0.087 122.638 122.820 -0.158 0.000 2.276 32 A HA 0.025 4.346 4.320 0.001 0.000 0.212 32 A C 1.688 179.099 177.584 -0.288 0.000 1.230 32 A CA -0.030 51.896 52.037 -0.185 0.000 0.844 32 A CB -0.825 18.083 19.000 -0.154 0.000 0.860 32 A HN 0.227 nan 8.150 nan 0.000 0.486 33 L N -0.305 120.725 121.223 -0.321 0.000 2.046 33 L HA -0.090 4.251 4.340 0.001 0.000 0.208 33 L C 2.465 179.275 176.870 -0.099 0.000 1.077 33 L CA 2.540 57.249 54.840 -0.218 0.000 0.747 33 L CB -0.939 41.061 42.059 -0.098 0.000 0.896 33 L HN 0.350 nan 8.230 nan 0.000 0.432 34 S N -0.649 115.004 115.700 -0.078 0.000 2.359 34 S HA -0.231 4.240 4.470 0.001 0.000 0.224 34 S C 2.186 176.758 174.600 -0.046 0.000 1.035 34 S CA 1.462 59.634 58.200 -0.046 0.000 1.018 34 S CB -0.546 62.632 63.200 -0.037 0.000 0.876 34 S HN 0.683 nan 8.310 nan 0.000 0.448 35 A N 1.393 124.177 122.820 -0.059 0.000 1.908 35 A HA 0.095 4.416 4.320 0.001 0.000 0.218 35 A C 2.480 180.038 177.584 -0.042 0.000 1.181 35 A CA 2.070 54.078 52.037 -0.048 0.000 0.627 35 A CB -1.443 17.526 19.000 -0.051 0.000 0.818 35 A HN 0.800 nan 8.150 nan 0.000 0.445 36 A N -0.066 122.723 122.820 -0.052 0.000 1.908 36 A HA -0.097 4.224 4.320 0.001 0.000 0.218 36 A C 1.976 179.551 177.584 -0.015 0.000 1.181 36 A CA 1.745 53.765 52.037 -0.027 0.000 0.627 36 A CB -0.476 18.511 19.000 -0.022 0.000 0.818 36 A HN 0.440 nan 8.150 nan 0.000 0.445 37 I N -0.269 120.290 120.570 -0.018 0.000 2.353 37 I HA -0.157 4.014 4.170 0.001 0.000 0.248 37 I C 2.412 178.512 176.117 -0.029 0.000 1.119 37 I CA 0.924 62.216 61.300 -0.015 0.000 1.417 37 I CB -1.530 36.467 38.000 -0.005 0.000 1.078 37 I HN 0.349 nan 8.210 nan 0.000 0.421 38 Q N 0.962 120.744 119.800 -0.030 0.000 2.096 38 Q HA -0.231 4.110 4.340 0.001 0.000 0.204 38 Q C 2.180 178.156 176.000 -0.040 0.000 0.982 38 Q CA 1.630 57.414 55.803 -0.033 0.000 0.850 38 Q CB -0.454 28.267 28.738 -0.029 0.000 0.901 38 Q HN 0.614 nan 8.270 nan 0.000 0.422 39 Q N -0.138 119.641 119.800 -0.035 0.000 2.046 39 Q HA -0.128 4.213 4.340 0.001 0.000 0.200 39 Q C 2.126 178.095 176.000 -0.051 0.000 0.975 39 Q CA 0.926 56.707 55.803 -0.036 0.000 0.836 39 Q CB -0.176 28.548 28.738 -0.023 0.000 0.896 39 Q HN 0.182 nan 8.270 nan 0.000 0.428 40 L N 1.279 122.469 121.223 -0.055 0.000 2.046 40 L HA -0.184 4.157 4.340 0.001 0.000 0.208 40 L C 1.820 178.603 176.870 -0.144 0.000 1.077 40 L CA 1.825 56.610 54.840 -0.092 0.000 0.747 40 L CB -0.279 41.736 42.059 -0.074 0.000 0.896 40 L HN 0.176 nan 8.230 nan 0.000 0.432 41 E N -0.921 119.212 120.200 -0.112 0.000 2.106 41 E HA -0.238 4.113 4.350 0.001 0.000 0.192 41 E C 1.692 178.220 176.600 -0.120 0.000 0.984 41 E CA 1.192 57.520 56.400 -0.120 0.000 0.806 41 E CB -0.227 29.428 29.700 -0.074 0.000 0.750 41 E HN 0.658 nan 8.360 nan 0.000 0.458 42 D N 0.992 121.337 120.400 -0.093 0.000 2.234 42 D HA -0.151 4.490 4.640 0.001 0.000 0.205 42 D C 1.269 177.514 176.300 -0.091 0.000 0.962 42 D CA 0.774 54.724 54.000 -0.084 0.000 0.855 42 D CB 0.175 40.940 40.800 -0.059 0.000 0.951 42 D HN 0.190 nan 8.370 nan 0.000 0.500 43 E N 0.081 120.223 120.200 -0.097 0.000 2.152 43 E HA -0.012 4.339 4.350 0.001 0.000 0.192 43 E C 2.146 178.673 176.600 -0.121 0.000 0.983 43 E CA 0.606 56.951 56.400 -0.091 0.000 0.818 43 E CB 0.142 29.796 29.700 -0.076 0.000 0.758 43 E HN 0.333 nan 8.360 nan 0.000 0.467 44 L N 0.089 121.206 121.223 -0.176 0.000 2.529 44 L HA 0.123 4.464 4.340 0.001 0.000 0.223 44 L C 0.751 177.493 176.870 -0.213 0.000 1.113 44 L CA -0.065 54.646 54.840 -0.215 0.000 0.861 44 L CB 0.105 41.969 42.059 -0.325 0.000 1.012 44 L HN 0.022 nan 8.230 nan 0.000 0.461 45 K N 0.786 121.076 120.400 -0.182 0.000 3.150 45 K HA -0.195 4.126 4.320 0.001 0.000 0.267 45 K C -0.640 175.814 176.600 -0.244 0.000 1.028 45 K CA 0.401 56.586 56.287 -0.170 0.000 0.753 45 K CB -0.873 31.546 32.500 -0.136 0.000 1.288 45 K HN 0.391 nan 8.250 nan 0.000 0.473 46 A N 0.836 123.495 122.820 -0.268 0.000 2.566 46 A HA 0.574 4.895 4.320 0.001 0.000 0.297 46 A C -2.839 174.652 177.584 -0.154 0.000 1.059 46 A CA -1.211 50.599 52.037 -0.378 0.000 0.691 46 A CB 1.340 19.859 19.000 -0.802 0.000 1.282 46 A HN 0.048 nan 8.150 nan 0.000 0.401 47 P HA 0.262 nan 4.420 nan 0.000 0.271 47 P C 0.152 177.548 177.300 0.159 0.000 1.220 47 P CA 0.067 63.220 63.100 0.088 0.000 0.768 47 P CB 0.858 32.639 31.700 0.136 0.000 0.848 48 L N 2.122 123.390 121.223 0.075 0.000 2.362 48 L HA 0.207 4.548 4.340 0.001 0.000 0.204 48 L C 1.188 178.105 176.870 0.078 0.000 1.060 48 L CA 0.434 55.325 54.840 0.084 0.000 0.827 48 L CB -0.103 41.967 42.059 0.018 0.000 1.027 48 L HN 0.271 nan 8.230 nan 0.000 0.474 49 L N -0.710 120.545 121.223 0.053 0.000 2.331 49 L HA 0.604 4.945 4.340 0.001 0.000 0.268 49 L C -0.840 176.052 176.870 0.036 0.000 1.015 49 L CA -0.711 54.154 54.840 0.042 0.000 0.807 49 L CB 2.541 44.619 42.059 0.032 0.000 1.293 49 L HN -0.319 nan 8.230 nan 0.000 0.451 50 V N 1.263 121.192 119.914 0.026 0.000 2.817 50 V HA 0.302 4.423 4.120 0.001 0.000 0.303 50 V C -0.725 175.377 176.094 0.014 0.000 1.151 50 V CA -0.796 61.516 62.300 0.020 0.000 0.929 50 V CB 2.273 34.105 31.823 0.015 0.000 1.030 50 V HN 0.765 nan 8.190 nan 0.000 0.427 51 R N 3.282 123.789 120.500 0.012 0.000 2.473 51 R HA 0.265 4.606 4.340 0.001 0.000 0.315 51 R C -0.187 176.117 176.300 0.006 0.000 0.972 51 R CA 0.131 56.236 56.100 0.009 0.000 1.047 51 R CB 0.309 30.613 30.300 0.007 0.000 0.932 51 R HN 0.592 nan 8.270 nan 0.000 0.411 52 T N 1.089 115.646 114.554 0.006 0.000 2.831 52 T HA 0.264 4.615 4.350 0.001 0.000 0.287 52 T C 0.643 175.345 174.700 0.003 0.000 1.070 52 T CA -0.816 61.286 62.100 0.004 0.000 1.010 52 T CB 1.483 70.353 68.868 0.004 0.000 1.264 52 T HN 0.551 nan 8.240 nan 0.000 0.532 53 K N 0.554 120.955 120.400 0.002 0.000 2.103 53 K HA 0.023 4.344 4.320 0.001 0.000 0.207 53 K C 1.937 178.539 176.600 0.002 0.000 1.048 53 K CA 1.414 57.702 56.287 0.001 0.000 0.930 53 K CB -0.012 32.488 32.500 -0.000 0.000 0.716 53 K HN 0.284 nan 8.250 nan 0.000 0.444 54 R N -1.457 119.045 120.500 0.003 0.000 2.476 54 R HA 0.160 4.501 4.340 0.001 0.000 0.276 54 R C 0.500 176.804 176.300 0.005 0.000 0.941 54 R CA 0.476 56.578 56.100 0.004 0.000 1.088 54 R CB 0.928 31.230 30.300 0.003 0.000 1.216 54 R HN 0.315 nan 8.270 nan 0.000 0.533 55 G N -0.283 108.521 108.800 0.006 0.000 1.960 55 G HA2 0.002 3.963 3.960 0.001 0.000 0.066 55 G HA3 0.002 3.963 3.960 0.001 0.000 0.066 55 G C -1.532 173.373 174.900 0.009 0.000 0.709 55 G CA 0.013 45.118 45.100 0.008 0.000 1.109 55 G HN 0.034 nan 8.290 nan 0.000 0.343 56 V N 1.312 121.233 119.914 0.012 0.000 2.709 56 V HA 0.807 4.928 4.120 0.001 0.000 0.308 56 V C -0.936 175.167 176.094 0.015 0.000 1.062 56 V CA -0.173 62.135 62.300 0.014 0.000 0.901 56 V CB 1.901 33.734 31.823 0.017 0.000 1.003 56 V HN 0.855 nan 8.190 nan 0.000 0.425 57 S N 5.812 121.521 115.700 0.015 0.000 2.526 57 S HA 0.664 5.134 4.470 0.001 0.000 0.293 57 S C -0.676 173.936 174.600 0.020 0.000 1.092 57 S CA -0.568 57.640 58.200 0.014 0.000 0.980 57 S CB 1.721 64.924 63.200 0.006 0.000 1.048 57 S HN 0.674 nan 8.310 nan 0.000 0.483 58 L N 2.889 124.128 121.223 0.025 0.000 2.485 58 L HA 0.198 4.539 4.340 0.001 0.000 0.275 58 L C 1.396 178.275 176.870 0.017 0.000 1.207 58 L CA -0.242 54.621 54.840 0.037 0.000 0.855 58 L CB 0.086 42.175 42.059 0.050 0.000 1.114 58 L HN 0.739 nan 8.230 nan 0.000 0.485 59 T N -1.779 112.790 114.554 0.025 0.000 2.754 59 T HA 0.081 4.432 4.350 0.001 0.000 0.286 59 T C 1.328 175.976 174.700 -0.087 0.000 0.997 59 T CA -0.250 61.828 62.100 -0.037 0.000 0.982 59 T CB 1.111 69.981 68.868 0.004 0.000 1.027 59 T HN 0.730 nan 8.240 nan 0.000 0.529 60 S N 0.324 115.878 115.700 -0.244 0.000 2.400 60 S HA -0.154 4.317 4.470 0.001 0.000 0.232 60 S C 1.660 176.167 174.600 -0.155 0.000 1.025 60 S CA 0.959 59.011 58.200 -0.246 0.000 0.993 60 S CB -1.100 61.888 63.200 -0.352 0.000 0.808 60 S HN 0.632 nan 8.310 nan 0.000 0.478 61 F N 2.801 122.774 119.950 0.039 0.000 2.102 61 F HA 0.174 4.702 4.527 0.001 0.000 0.298 61 F C 2.932 178.786 175.800 0.090 0.000 1.105 61 F CA 0.345 58.375 58.000 0.051 0.000 1.239 61 F CB -1.520 37.487 39.000 0.011 0.000 0.991 61 F HN 0.345 nan 8.300 nan 0.000 0.474 62 G N -0.419 108.526 108.800 0.242 0.000 2.446 62 G HA2 -0.272 3.689 3.960 0.001 0.000 0.217 62 G HA3 -0.272 3.689 3.960 0.001 0.000 0.217 62 G C 1.509 176.529 174.900 0.200 0.000 1.168 62 G CA 0.937 46.161 45.100 0.206 0.000 0.771 62 G HN 0.391 nan 8.290 nan 0.000 0.551 63 Q N 0.391 120.261 119.800 0.118 0.000 2.061 63 Q HA -0.035 4.306 4.340 0.001 0.000 0.204 63 Q C 2.973 179.028 176.000 0.092 0.000 0.984 63 Q CA 1.464 57.312 55.803 0.076 0.000 0.846 63 Q CB -0.366 28.387 28.738 0.026 0.000 0.902 63 Q HN 0.473 nan 8.270 nan 0.000 0.421 64 A N 0.464 123.365 122.820 0.136 0.000 1.972 64 A HA -0.180 4.141 4.320 0.001 0.000 0.219 64 A C 1.823 179.537 177.584 0.216 0.000 1.169 64 A CA 1.091 53.222 52.037 0.157 0.000 0.635 64 A CB -0.664 18.462 19.000 0.209 0.000 0.810 64 A HN 0.443 nan 8.150 nan 0.000 0.446 65 F N -0.331 119.694 119.950 0.124 0.000 2.502 65 F HA -0.038 4.490 4.527 0.001 0.000 0.298 65 F C 2.038 177.889 175.800 0.086 0.000 1.111 65 F CA 0.873 58.967 58.000 0.156 0.000 1.445 65 F CB -0.073 39.007 39.000 0.133 0.000 1.081 65 F HN 0.071 nan 8.300 nan 0.000 0.558 66 M N 0.926 120.514 119.600 -0.020 0.000 2.132 66 M HA -0.182 4.299 4.480 0.001 0.000 0.263 66 M C 2.217 178.393 176.300 -0.207 0.000 1.065 66 M CA 1.732 56.971 55.300 -0.102 0.000 1.122 66 M CB -1.277 31.309 32.600 -0.023 0.000 1.365 66 M HN 0.232 nan 8.290 nan 0.000 0.411 67 K N -0.970 119.274 120.400 -0.260 0.000 2.063 67 K HA -0.193 4.128 4.320 0.001 0.000 0.208 67 K C 1.811 178.204 176.600 -0.345 0.000 1.048 67 K CA 1.523 57.626 56.287 -0.308 0.000 0.928 67 K CB -0.768 31.518 32.500 -0.355 0.000 0.713 67 K HN 0.345 nan 8.250 nan 0.000 0.442 68 H N 1.178 120.111 119.070 -0.229 0.000 2.321 68 H HA 0.029 4.586 4.556 0.001 0.000 0.300 68 H C 2.476 177.582 175.328 -0.371 0.000 1.087 68 H CA 1.570 57.445 56.048 -0.288 0.000 1.319 68 H CB -0.506 29.055 29.762 -0.335 0.000 1.379 68 H HN 0.451 nan 8.280 nan 0.000 0.501 69 A N 1.620 124.151 122.820 -0.483 0.000 1.883 69 A HA -0.223 4.098 4.320 0.001 0.000 0.217 69 A C 2.555 180.046 177.584 -0.155 0.000 1.186 69 A CA 1.772 53.592 52.037 -0.362 0.000 0.624 69 A CB -0.521 18.269 19.000 -0.349 0.000 0.822 69 A HN 0.314 nan 8.150 nan 0.000 0.444 70 R N -0.983 119.433 120.500 -0.139 0.000 2.081 70 R HA -0.021 4.320 4.340 0.001 0.000 0.235 70 R C 2.191 178.454 176.300 -0.063 0.000 1.131 70 R CA 1.207 57.257 56.100 -0.084 0.000 0.960 70 R CB -0.395 29.857 30.300 -0.080 0.000 0.856 70 R HN 0.508 nan 8.270 nan 0.000 0.436 71 L N 1.030 122.214 121.223 -0.065 0.000 2.056 71 L HA -0.146 4.195 4.340 0.001 0.000 0.207 71 L C 2.054 178.911 176.870 -0.020 0.000 1.078 71 L CA 1.685 56.506 54.840 -0.032 0.000 0.749 71 L CB -0.382 41.668 42.059 -0.015 0.000 0.901 71 L HN 0.240 nan 8.230 nan 0.000 0.433 72 I N -0.941 119.612 120.570 -0.028 0.000 2.127 72 I HA -0.312 3.859 4.170 0.001 0.000 0.241 72 I C 2.526 178.636 176.117 -0.012 0.000 1.075 72 I CA 1.178 62.468 61.300 -0.016 0.000 1.334 72 I CB -0.359 37.629 38.000 -0.019 0.000 1.040 72 I HN 0.042 nan 8.210 nan 0.000 0.405 73 V N 0.878 120.780 119.914 -0.020 0.000 2.295 73 V HA -0.287 3.834 4.120 0.001 0.000 0.246 73 V C 2.715 178.799 176.094 -0.018 0.000 1.049 73 V CA 2.581 64.872 62.300 -0.015 0.000 1.024 73 V CB -1.091 30.721 31.823 -0.018 0.000 0.648 73 V HN 0.661 nan 8.190 nan 0.000 0.447 74 T N -2.135 112.405 114.554 -0.023 0.000 2.915 74 T HA -0.183 4.168 4.350 0.001 0.000 0.269 74 T C 1.705 176.403 174.700 -0.003 0.000 1.071 74 T CA 1.536 63.625 62.100 -0.019 0.000 1.132 74 T CB -0.198 68.658 68.868 -0.020 0.000 0.878 74 T HN 0.386 nan 8.240 nan 0.000 0.479 75 E N 1.577 121.777 120.200 -0.000 0.000 2.107 75 E HA 0.012 4.363 4.350 0.001 0.000 0.191 75 E C 2.451 179.056 176.600 0.007 0.000 0.982 75 E CA 1.056 57.460 56.400 0.007 0.000 0.809 75 E CB -0.586 29.117 29.700 0.005 0.000 0.756 75 E HN 0.550 nan 8.360 nan 0.000 0.459 76 S N 0.208 115.910 115.700 0.004 0.000 2.368 76 S HA -0.173 4.297 4.470 0.001 0.000 0.225 76 S C 1.933 176.539 174.600 0.009 0.000 1.030 76 S CA 1.317 59.520 58.200 0.006 0.000 0.999 76 S CB -0.271 62.933 63.200 0.006 0.000 0.844 76 S HN 0.259 nan 8.310 nan 0.000 0.459 77 R N 1.134 121.638 120.500 0.006 0.000 2.075 77 R HA 0.053 4.394 4.340 0.001 0.000 0.232 77 R C 2.417 178.736 176.300 0.031 0.000 1.126 77 R CA 0.953 57.061 56.100 0.013 0.000 0.963 77 R CB -0.093 30.202 30.300 -0.009 0.000 0.858 77 R HN 0.276 nan 8.270 nan 0.000 0.435 78 R N -0.070 120.448 120.500 0.030 0.000 2.096 78 R HA -0.065 4.275 4.340 0.001 0.000 0.235 78 R C 2.304 178.620 176.300 0.027 0.000 1.127 78 R CA 1.228 57.353 56.100 0.040 0.000 0.968 78 R CB -0.271 30.054 30.300 0.041 0.000 0.861 78 R HN 0.255 nan 8.270 nan 0.000 0.440 79 A N 1.016 123.846 122.820 0.016 0.000 1.883 79 A HA -0.288 4.032 4.320 0.001 0.000 0.217 79 A C 2.100 179.686 177.584 0.003 0.000 1.186 79 A CA 1.689 53.730 52.037 0.007 0.000 0.624 79 A CB -0.539 18.464 19.000 0.005 0.000 0.822 79 A HN 0.378 nan 8.150 nan 0.000 0.444 80 Q N -0.386 119.419 119.800 0.008 0.000 2.046 80 Q HA -0.193 4.148 4.340 0.001 0.000 0.200 80 Q C 1.911 177.912 176.000 0.002 0.000 0.975 80 Q CA 1.847 57.653 55.803 0.005 0.000 0.836 80 Q CB -0.198 28.549 28.738 0.014 0.000 0.896 80 Q HN 0.762 nan 8.270 nan 0.000 0.428 81 E N 0.396 120.609 120.200 0.021 0.000 2.051 81 E HA -0.252 4.099 4.350 0.001 0.000 0.192 81 E C 1.928 178.516 176.600 -0.020 0.000 0.991 81 E CA 1.238 57.652 56.400 0.024 0.000 0.799 81 E CB -0.115 29.630 29.700 0.075 0.000 0.748 81 E HN 0.472 nan 8.360 nan 0.000 0.449 82 E N 0.741 120.933 120.200 -0.014 0.000 2.070 82 E HA -0.239 4.112 4.350 0.001 0.000 0.197 82 E C 2.053 178.601 176.600 -0.088 0.000 1.004 82 E CA 1.258 57.632 56.400 -0.043 0.000 0.805 82 E CB 0.035 29.726 29.700 -0.015 0.000 0.744 82 E HN 0.133 nan 8.360 nan 0.000 0.451 83 I N 0.971 121.502 120.570 -0.064 0.000 2.208 83 I HA -0.181 3.990 4.170 0.001 0.000 0.245 83 I C 2.585 178.635 176.117 -0.112 0.000 1.097 83 I CA 1.612 62.868 61.300 -0.073 0.000 1.363 83 I CB -1.791 36.182 38.000 -0.044 0.000 1.051 83 I HN 0.293 nan 8.210 nan 0.000 0.413 84 G N -0.079 108.653 108.800 -0.114 0.000 2.408 84 G HA2 -0.243 3.717 3.960 0.001 0.000 0.217 84 G HA3 -0.243 3.717 3.960 0.001 0.000 0.217 84 G C 1.621 176.347 174.900 -0.289 0.000 1.150 84 G CA 0.335 45.346 45.100 -0.148 0.000 0.776 84 G HN 0.406 nan 8.290 nan 0.000 0.542 85 Q N -0.315 119.259 119.800 -0.377 0.000 2.079 85 Q HA 0.115 4.456 4.340 0.001 0.000 0.200 85 Q C 2.531 178.093 176.000 -0.731 0.000 0.974 85 Q CA 0.717 56.037 55.803 -0.805 0.000 0.840 85 Q CB -0.234 28.104 28.738 -0.667 0.000 0.898 85 Q HN 0.418 nan 8.270 nan 0.000 0.430 86 L N 0.206 121.213 121.223 -0.360 0.000 2.353 86 L HA -0.133 4.208 4.340 0.001 0.000 0.220 86 L C 1.688 178.449 176.870 -0.182 0.000 1.133 86 L CA 0.835 55.548 54.840 -0.212 0.000 0.798 86 L CB -0.128 41.862 42.059 -0.115 0.000 0.922 86 L HN 0.132 nan 8.230 nan 0.000 0.445 87 R N -0.260 120.107 120.500 -0.221 0.000 2.427 87 R HA 0.174 4.515 4.340 0.001 0.000 0.262 87 R C 1.173 177.365 176.300 -0.180 0.000 0.943 87 R CA 0.587 56.595 56.100 -0.153 0.000 1.081 87 R CB 0.590 30.824 30.300 -0.110 0.000 1.166 87 R HN 0.359 nan 8.270 nan 0.000 0.534 88 G N 2.029 110.627 108.800 -0.338 0.000 2.162 88 G HA2 -0.340 3.621 3.960 0.001 0.000 0.260 88 G HA3 -0.340 3.621 3.960 0.001 0.000 0.260 88 G C 0.196 174.914 174.900 -0.303 0.000 0.976 88 G CA 0.236 45.151 45.100 -0.307 0.000 0.655 88 G HN 0.270 nan 8.290 nan 0.000 0.533 89 R N -0.076 120.219 120.500 -0.342 0.000 2.235 89 R HA 0.469 4.810 4.340 0.001 0.000 0.338 89 R C -0.328 175.842 176.300 -0.217 0.000 1.087 89 R CA -0.740 55.260 56.100 -0.166 0.000 0.948 89 R CB -0.206 30.031 30.300 -0.105 0.000 1.099 89 R HN 0.297 nan 8.270 nan 0.000 0.483 90 W N 5.135 126.484 121.300 0.082 0.000 1.912 90 W HA 0.247 4.908 4.660 0.001 0.000 0.399 90 W C -0.138 176.430 176.519 0.081 0.000 0.800 90 W CA -0.457 56.956 57.345 0.113 0.000 1.593 90 W CB 0.508 30.115 29.460 0.245 0.000 1.769 90 W HN 0.291 nan 8.180 nan 0.000 0.281 91 E N 0.718 121.030 120.200 0.186 0.000 2.320 91 E HA 0.829 5.180 4.350 0.001 0.000 0.264 91 E C 0.463 177.130 176.600 0.110 0.000 0.923 91 E CA -0.819 55.656 56.400 0.126 0.000 0.796 91 E CB 2.057 31.799 29.700 0.071 0.000 1.262 91 E HN 0.329 nan 8.360 nan 0.000 0.428 92 G N 0.607 109.443 108.800 0.060 0.000 2.316 92 G HA2 -0.025 3.935 3.960 0.001 0.000 0.349 92 G HA3 -0.025 3.935 3.960 0.001 0.000 0.349 92 G C -1.340 173.536 174.900 -0.040 0.000 1.274 92 G CA -0.948 44.201 45.100 0.081 0.000 1.018 92 G HN 0.504 nan 8.290 nan 0.000 0.486 93 H N -0.843 118.292 119.070 0.108 0.000 2.569 93 H HA 0.705 5.262 4.556 0.001 0.000 0.357 93 H C -0.504 174.887 175.328 0.106 0.000 1.153 93 H CA -0.327 55.781 56.048 0.101 0.000 1.193 93 H CB 2.021 31.823 29.762 0.067 0.000 1.602 93 H HN 0.460 nan 8.280 nan 0.000 0.523 94 I N 1.929 122.622 120.570 0.205 0.000 2.534 94 I HA 0.163 4.334 4.170 0.001 0.000 0.288 94 I C -0.482 175.713 176.117 0.131 0.000 1.077 94 I CA -0.371 61.021 61.300 0.153 0.000 1.051 94 I CB 2.254 40.317 38.000 0.105 0.000 1.234 94 I HN 0.404 nan 8.210 nan 0.000 0.425 95 T N 6.416 121.006 114.554 0.060 0.000 2.824 95 T HA 0.729 5.080 4.350 0.001 0.000 0.282 95 T C -0.755 173.865 174.700 -0.132 0.000 0.993 95 T CA -0.501 61.587 62.100 -0.021 0.000 0.967 95 T CB 1.121 69.971 68.868 -0.030 0.000 0.960 95 T HN 0.451 nan 8.240 nan 0.000 0.441 96 F N 0.454 120.160 119.950 -0.406 0.000 2.645 96 F HA 0.905 5.432 4.527 0.001 0.000 0.310 96 F C -1.050 174.569 175.800 -0.303 0.000 1.102 96 F CA -1.627 55.999 58.000 -0.622 0.000 0.952 96 F CB 0.852 39.006 39.000 -1.409 0.000 1.326 96 F HN 0.656 nan 8.300 nan 0.000 0.456 97 A N 1.471 124.178 122.820 -0.188 0.000 2.337 97 A HA 0.981 5.301 4.320 0.001 0.000 0.331 97 A C -1.083 176.540 177.584 0.065 0.000 1.137 97 A CA -0.377 51.574 52.037 -0.143 0.000 0.807 97 A CB 1.079 20.055 19.000 -0.040 0.000 1.250 97 A HN 1.859 nan 8.150 nan 0.000 0.468 98 A N 0.904 123.736 122.820 0.020 0.000 2.422 98 A HA 0.719 5.040 4.320 0.001 0.000 0.302 98 A C 0.177 177.800 177.584 0.064 0.000 1.041 98 A CA 0.067 52.176 52.037 0.120 0.000 0.708 98 A CB 0.931 20.038 19.000 0.178 0.000 1.257 98 A HN 1.995 nan 8.150 nan 0.000 0.414 99 S N 2.109 117.852 115.700 0.071 0.000 2.600 99 S HA 0.386 4.857 4.470 0.001 0.000 0.265 99 S C -1.838 172.733 174.600 -0.049 0.000 1.325 99 S CA -0.557 57.649 58.200 0.010 0.000 1.002 99 S CB 0.363 63.575 63.200 0.019 0.000 0.921 99 S HN 0.411 nan 8.310 nan 0.000 0.554 100 P HA -0.014 nan 4.420 nan 0.000 0.218 100 P C 1.409 178.640 177.300 -0.115 0.000 1.148 100 P CA 1.687 64.679 63.100 -0.180 0.000 0.822 100 P CB -0.221 31.224 31.700 -0.425 0.000 0.784 101 A N -0.827 121.932 122.820 -0.102 0.000 1.968 101 A HA -0.113 4.208 4.320 0.001 0.000 0.217 101 A C 2.021 179.549 177.584 -0.093 0.000 1.169 101 A CA 1.162 53.166 52.037 -0.056 0.000 0.638 101 A CB -1.198 17.822 19.000 0.034 0.000 0.812 101 A HN 0.027 nan 8.150 nan 0.000 0.446 102 I N -0.109 120.427 120.570 -0.058 0.000 2.333 102 I HA -0.103 4.068 4.170 0.001 0.000 0.246 102 I C 2.860 178.969 176.117 -0.014 0.000 1.106 102 I CA 1.168 62.438 61.300 -0.050 0.000 1.411 102 I CB -1.598 36.422 38.000 0.034 0.000 1.082 102 I HN 0.323 nan 8.210 nan 0.000 0.420 103 A N 0.513 123.335 122.820 0.004 0.000 1.972 103 A HA -0.101 4.220 4.320 0.001 0.000 0.219 103 A C 2.278 179.859 177.584 -0.006 0.000 1.169 103 A CA 1.268 53.316 52.037 0.017 0.000 0.635 103 A CB -0.642 18.362 19.000 0.008 0.000 0.810 103 A HN 0.434 nan 8.150 nan 0.000 0.446 104 L N -2.319 118.887 121.223 -0.029 0.000 2.529 104 L HA 0.216 4.557 4.340 0.001 0.000 0.223 104 L C 2.211 179.053 176.870 -0.046 0.000 1.113 104 L CA 0.535 55.356 54.840 -0.032 0.000 0.861 104 L CB -0.002 42.040 42.059 -0.028 0.000 1.012 104 L HN 0.446 nan 8.230 nan 0.000 0.461 105 A N -0.520 122.260 122.820 -0.066 0.000 1.976 105 A HA 0.457 4.777 4.320 0.001 0.000 0.199 105 A C 2.143 179.674 177.584 -0.088 0.000 2.152 105 A CA 0.671 52.657 52.037 -0.084 0.000 1.086 105 A CB -0.811 18.119 19.000 -0.116 0.000 1.181 105 A HN 0.067 nan 8.150 nan 0.000 0.642 106 A N -0.436 122.327 122.820 -0.096 0.000 1.902 106 A HA 0.010 4.331 4.320 0.001 0.000 0.217 106 A C 2.083 179.655 177.584 -0.021 0.000 1.181 106 A CA 1.841 53.851 52.037 -0.045 0.000 0.623 106 A CB -0.768 18.212 19.000 -0.035 0.000 0.818 106 A HN 0.580 nan 8.150 nan 0.000 0.443 107 L N 0.273 121.500 121.223 0.006 0.000 2.013 107 L HA -0.095 4.246 4.340 0.001 0.000 0.212 107 L C -0.644 176.235 176.870 0.016 0.000 1.073 107 L CA 2.425 57.299 54.840 0.057 0.000 0.753 107 L CB -1.203 40.923 42.059 0.111 0.000 0.890 107 L HN 0.176 nan 8.230 nan 0.000 0.432 108 P HA -0.164 nan 4.420 nan 0.000 0.216 108 P C 2.030 179.257 177.300 -0.121 0.000 1.150 108 P CA 1.480 64.547 63.100 -0.054 0.000 0.837 108 P CB 0.003 31.666 31.700 -0.063 0.000 0.786 109 L N -1.505 119.576 121.223 -0.236 0.000 2.109 109 L HA -0.073 4.268 4.340 0.001 0.000 0.207 109 L C 2.475 179.085 176.870 -0.434 0.000 1.086 109 L CA 1.389 55.934 54.840 -0.491 0.000 0.760 109 L CB -1.186 40.312 42.059 -0.936 0.000 0.910 109 L HN -0.069 nan 8.230 nan 0.000 0.437 110 A N 0.324 123.059 122.820 -0.142 0.000 1.898 110 A HA -0.116 4.205 4.320 0.001 0.000 0.216 110 A C 2.264 179.885 177.584 0.060 0.000 1.181 110 A CA 1.215 53.377 52.037 0.208 0.000 0.620 110 A CB -0.639 18.535 19.000 0.289 0.000 0.819 110 A HN 0.316 nan 8.150 nan 0.000 0.442 111 L N -0.705 120.543 121.223 0.041 0.000 2.046 111 L HA -0.201 4.140 4.340 0.001 0.000 0.208 111 L C 3.088 179.985 176.870 0.045 0.000 1.077 111 L CA 1.101 55.988 54.840 0.079 0.000 0.747 111 L CB -0.500 41.617 42.059 0.096 0.000 0.896 111 L HN 0.439 nan 8.230 nan 0.000 0.432 112 A N -0.949 121.840 122.820 -0.051 0.000 1.933 112 A HA -0.179 4.142 4.320 0.001 0.000 0.218 112 A C 2.508 179.967 177.584 -0.208 0.000 1.175 112 A CA 2.004 53.981 52.037 -0.100 0.000 0.628 112 A CB -0.536 18.396 19.000 -0.113 0.000 0.814 112 A HN 0.355 nan 8.150 nan 0.000 0.444 113 S N -1.201 114.280 115.700 -0.365 0.000 2.348 113 S HA -0.114 4.357 4.470 0.001 0.000 0.221 113 S C 1.677 175.772 174.600 -0.841 0.000 1.033 113 S CA 1.424 59.130 58.200 -0.823 0.000 1.010 113 S CB -0.528 61.751 63.200 -1.536 0.000 0.891 113 S HN 0.628 nan 8.310 nan 0.000 0.442 114 F N 2.559 122.051 119.950 -0.763 0.000 2.095 114 F HA -0.196 4.332 4.527 0.001 0.000 0.298 114 F C 2.312 178.089 175.800 -0.038 0.000 1.104 114 F CA 1.341 59.206 58.000 -0.225 0.000 1.232 114 F CB -0.675 38.360 39.000 0.058 0.000 0.987 114 F HN 0.184 nan 8.300 nan 0.000 0.475 115 A N 0.348 123.187 122.820 0.030 0.000 1.972 115 A HA -0.175 4.146 4.320 0.001 0.000 0.219 115 A C 2.317 179.802 177.584 -0.165 0.000 1.169 115 A CA 1.553 53.574 52.037 -0.027 0.000 0.635 115 A CB -0.723 18.313 19.000 0.060 0.000 0.810 115 A HN 0.472 nan 8.150 nan 0.000 0.446 116 R N -0.981 119.389 120.500 -0.217 0.000 2.115 116 R HA -0.108 4.233 4.340 0.001 0.000 0.230 116 R C 2.157 178.274 176.300 -0.304 0.000 1.111 116 R CA 1.502 57.466 56.100 -0.226 0.000 0.976 116 R CB -0.086 30.082 30.300 -0.221 0.000 0.870 116 R HN 0.789 nan 8.270 nan 0.000 0.445 117 E N -0.591 119.332 120.200 -0.461 0.000 2.216 117 E HA -0.022 4.329 4.350 0.001 0.000 0.192 117 E C -0.416 175.557 176.600 -1.046 0.000 0.973 117 E CA 0.389 56.347 56.400 -0.737 0.000 0.851 117 E CB 0.436 29.627 29.700 -0.849 0.000 0.804 117 E HN 0.097 nan 8.360 nan 0.000 0.477 118 F N 0.602 120.204 119.950 -0.580 0.000 2.471 118 F HA 0.350 4.878 4.527 0.001 0.000 0.318 118 F C -2.096 173.504 175.800 -0.334 0.000 1.308 118 F CA -2.330 55.323 58.000 -0.579 0.000 1.162 118 F CB 1.326 39.726 39.000 -0.999 0.000 1.383 118 F HN -0.008 nan 8.300 nan 0.000 0.552 119 P HA -0.134 nan 4.420 nan 0.000 0.219 119 P C 0.657 177.980 177.300 0.039 0.000 1.146 119 P CA 1.445 64.528 63.100 -0.029 0.000 0.808 119 P CB 0.316 31.995 31.700 -0.034 0.000 0.779 120 D N -1.694 118.755 120.400 0.082 0.000 2.349 120 D HA 0.052 4.693 4.640 0.001 0.000 0.214 120 D C 0.167 176.532 176.300 0.108 0.000 1.063 120 D CA 0.143 54.199 54.000 0.093 0.000 0.847 120 D CB 0.113 40.974 40.800 0.100 0.000 0.933 120 D HN 0.020 nan 8.370 nan 0.000 0.513 121 V N 1.558 121.571 119.914 0.165 0.000 2.488 121 V HA 0.105 4.226 4.120 0.001 0.000 0.277 121 V C 0.751 176.944 176.094 0.165 0.000 1.046 121 V CA -0.050 62.371 62.300 0.202 0.000 0.986 121 V CB 1.264 33.320 31.823 0.389 0.000 0.989 121 V HN -0.038 nan 8.190 nan 0.000 0.475 122 T N 5.633 120.187 114.554 -0.000 0.000 2.737 122 T HA 0.384 4.734 4.350 0.001 0.000 0.296 122 T C -0.081 174.653 174.700 0.057 0.000 0.922 122 T CA -0.095 61.984 62.100 -0.036 0.000 1.079 122 T CB 0.718 69.435 68.868 -0.251 0.000 0.892 122 T HN 0.399 nan 8.240 nan 0.000 0.514 123 V N 4.992 124.978 119.914 0.120 0.000 2.483 123 V HA 0.470 4.591 4.120 0.001 0.000 0.295 123 V C 0.175 176.330 176.094 0.101 0.000 1.035 123 V CA -1.034 61.350 62.300 0.140 0.000 0.896 123 V CB 1.778 33.699 31.823 0.163 0.000 0.986 123 V HN 0.719 nan 8.190 nan 0.000 0.447 124 N N 2.954 121.698 118.700 0.073 0.000 2.443 124 N HA 0.494 5.234 4.740 0.001 0.000 0.269 124 N C -1.282 174.079 175.510 -0.247 0.000 0.985 124 N CA -0.156 52.873 53.050 -0.035 0.000 0.921 124 N CB 2.074 40.555 38.487 -0.010 0.000 1.195 124 N HN 0.416 nan 8.380 nan 0.000 0.492 125 V N 4.393 124.121 119.914 -0.310 0.000 2.384 125 V HA 0.568 4.688 4.120 0.001 0.000 0.287 125 V C 0.217 176.061 176.094 -0.417 0.000 1.020 125 V CA -0.655 61.278 62.300 -0.611 0.000 0.850 125 V CB 1.269 32.868 31.823 -0.375 0.000 0.987 125 V HN 0.496 nan 8.190 nan 0.000 0.436 126 R N 2.052 122.260 120.500 -0.488 0.000 2.795 126 R HA 0.504 4.845 4.340 0.001 0.000 0.275 126 R C -1.317 174.869 176.300 -0.189 0.000 0.981 126 R CA -1.044 54.901 56.100 -0.259 0.000 0.917 126 R CB 1.961 32.136 30.300 -0.207 0.000 1.202 126 R HN 0.602 nan 8.270 nan 0.000 0.469 127 D N 0.354 120.701 120.400 -0.089 0.000 2.362 127 D HA 0.405 5.046 4.640 0.001 0.000 0.242 127 D C 0.193 176.488 176.300 -0.009 0.000 1.132 127 D CA 0.654 54.641 54.000 -0.023 0.000 0.907 127 D CB 1.606 42.421 40.800 0.026 0.000 1.195 127 D HN 0.694 nan 8.370 nan 0.000 0.429 128 G N -0.124 108.698 108.800 0.036 0.000 2.556 128 G HA2 0.448 4.409 3.960 0.001 0.000 0.294 128 G HA3 0.448 4.409 3.960 0.001 0.000 0.294 128 G C -1.536 173.424 174.900 0.100 0.000 1.516 128 G CA -0.746 44.387 45.100 0.055 0.000 0.824 128 G HN 0.407 nan 8.290 nan 0.000 0.535 129 M N 0.937 120.605 119.600 0.114 0.000 2.531 129 M HA 0.702 5.183 4.480 0.001 0.000 0.286 129 M C -1.792 174.607 176.300 0.165 0.000 1.232 129 M CA -1.079 54.313 55.300 0.152 0.000 0.877 129 M CB 2.519 35.215 32.600 0.160 0.000 1.726 129 M HN 0.649 nan 8.290 nan 0.000 0.463 130 Y N 4.348 124.695 120.300 0.077 0.000 2.304 130 Y HA 0.468 5.019 4.550 0.001 0.000 0.328 130 Y C -1.986 173.954 175.900 0.066 0.000 1.123 130 Y CA -1.320 56.818 58.100 0.065 0.000 1.218 130 Y CB 1.091 39.588 38.460 0.062 0.000 1.207 130 Y HN 0.444 nan 8.280 nan 0.000 0.495 131 P HA 0.118 nan 4.420 nan 0.000 0.261 131 P C 0.639 177.729 177.300 -0.351 0.000 1.268 131 P CA 0.820 63.337 63.100 -0.972 0.000 0.833 131 P CB 0.209 31.351 31.700 -0.931 0.000 1.231 132 A N 1.114 123.844 122.820 -0.150 0.000 1.978 132 A HA -0.151 4.170 4.320 0.001 0.000 0.220 132 A C 2.167 179.734 177.584 -0.028 0.000 1.170 132 A CA 2.188 54.185 52.037 -0.066 0.000 0.636 132 A CB -1.622 17.365 19.000 -0.021 0.000 0.810 132 A HN 0.205 nan 8.150 nan 0.000 0.448 133 V N -3.062 116.862 119.914 0.017 0.000 2.809 133 V HA -0.109 4.012 4.120 0.001 0.000 0.256 133 V C 2.056 178.187 176.094 0.061 0.000 1.080 133 V CA 1.978 64.311 62.300 0.056 0.000 1.102 133 V CB -1.064 30.826 31.823 0.111 0.000 0.705 133 V HN 0.342 nan 8.190 nan 0.000 0.475 134 S N 1.809 117.540 115.700 0.052 0.000 2.372 134 S HA -0.129 4.342 4.470 0.001 0.000 0.227 134 S C 0.065 174.690 174.600 0.040 0.000 1.044 134 S CA 2.615 60.859 58.200 0.074 0.000 1.050 134 S CB -1.431 61.788 63.200 0.031 0.000 0.901 134 S HN 0.613 nan 8.310 nan 0.000 0.447 135 P HA 0.018 nan 4.420 nan 0.000 0.225 135 P C 1.022 178.318 177.300 -0.008 0.000 1.156 135 P CA 0.902 63.998 63.100 -0.007 0.000 0.787 135 P CB 0.006 31.692 31.700 -0.024 0.000 0.802 136 Q N -1.012 118.789 119.800 0.002 0.000 2.212 136 Q HA 0.069 4.410 4.340 0.001 0.000 0.199 136 Q C 2.072 178.081 176.000 0.015 0.000 0.950 136 Q CA 0.817 56.619 55.803 -0.002 0.000 0.863 136 Q CB -0.937 27.797 28.738 -0.007 0.000 0.944 136 Q HN 0.218 nan 8.270 nan 0.000 0.465 137 L N -0.077 121.171 121.223 0.041 0.000 2.017 137 L HA -0.197 4.143 4.340 0.001 0.000 0.208 137 L C 2.325 179.224 176.870 0.048 0.000 1.073 137 L CA 1.393 56.271 54.840 0.063 0.000 0.745 137 L CB -0.263 41.855 42.059 0.099 0.000 0.894 137 L HN 0.181 nan 8.230 nan 0.000 0.432 138 R N 0.142 120.663 120.500 0.035 0.000 2.092 138 R HA -0.156 4.184 4.340 0.001 0.000 0.231 138 R C 1.312 177.612 176.300 -0.000 0.000 1.119 138 R CA 1.539 57.652 56.100 0.022 0.000 0.970 138 R CB -0.251 30.057 30.300 0.013 0.000 0.864 138 R HN 0.510 nan 8.270 nan 0.000 0.440 139 D N -1.484 118.906 120.400 -0.017 0.000 2.342 139 D HA 0.081 4.722 4.640 0.001 0.000 0.221 139 D C 0.998 177.284 176.300 -0.023 0.000 1.101 139 D CA 0.556 54.533 54.000 -0.038 0.000 0.837 139 D CB 0.434 41.192 40.800 -0.070 0.000 0.938 139 D HN 0.236 nan 8.370 nan 0.000 0.508 140 G N 0.526 109.325 108.800 -0.002 0.000 2.184 140 G HA2 -0.401 3.560 3.960 0.001 0.000 0.264 140 G HA3 -0.401 3.560 3.960 0.001 0.000 0.264 140 G C 1.241 176.141 174.900 0.001 0.000 0.975 140 G CA 1.100 46.204 45.100 0.007 0.000 0.642 140 G HN 0.623 nan 8.290 nan 0.000 0.536 141 T N -1.633 112.914 114.554 -0.012 0.000 3.035 141 T HA 0.450 4.801 4.350 0.001 0.000 0.268 141 T C 0.975 175.663 174.700 -0.021 0.000 1.109 141 T CA 0.942 63.029 62.100 -0.021 0.000 1.119 141 T CB 0.283 69.132 68.868 -0.030 0.000 0.900 141 T HN 0.461 nan 8.240 nan 0.000 0.503 142 L N 1.442 122.660 121.223 -0.009 0.000 2.362 142 L HA 0.409 4.749 4.340 0.001 0.000 0.275 142 L C 0.228 177.107 176.870 0.015 0.000 0.998 142 L CA -0.881 53.947 54.840 -0.021 0.000 0.820 142 L CB 2.097 44.145 42.059 -0.018 0.000 1.270 142 L HN -0.067 nan 8.230 nan 0.000 0.415 143 D N 2.747 123.147 120.400 0.001 0.000 2.149 143 D HA -0.003 4.638 4.640 0.001 0.000 0.201 143 D C -0.100 176.367 176.300 0.278 0.000 0.972 143 D CA 1.624 55.697 54.000 0.121 0.000 0.835 143 D CB 0.244 41.146 40.800 0.171 0.000 0.966 143 D HN 0.342 nan 8.370 nan 0.000 0.476 144 F N -1.758 118.264 119.950 0.119 0.000 2.741 144 F HA 0.671 5.199 4.527 0.001 0.000 0.311 144 F C -1.764 174.135 175.800 0.165 0.000 1.149 144 F CA -1.732 56.336 58.000 0.114 0.000 0.930 144 F CB 1.258 40.300 39.000 0.070 0.000 1.312 144 F HN -0.186 nan 8.300 nan 0.000 0.450 145 A N 2.015 125.044 122.820 0.347 0.000 2.356 145 A HA 0.810 5.131 4.320 0.001 0.000 0.310 145 A C -1.603 176.181 177.584 0.333 0.000 1.075 145 A CA -0.829 51.369 52.037 0.269 0.000 0.746 145 A CB 1.319 20.436 19.000 0.195 0.000 1.221 145 A HN 0.833 nan 8.150 nan 0.000 0.443 146 L N 2.490 123.910 121.223 0.329 0.000 2.297 146 L HA 0.580 4.920 4.340 0.001 0.000 0.277 146 L C 0.236 177.226 176.870 0.200 0.000 1.040 146 L CA -0.115 54.888 54.840 0.272 0.000 0.867 146 L CB 1.064 43.299 42.059 0.294 0.000 1.244 146 L HN 0.740 nan 8.230 nan 0.000 0.433 147 T N 1.527 116.194 114.554 0.189 0.000 2.900 147 T HA 0.715 5.066 4.350 0.001 0.000 0.303 147 T C -0.508 174.293 174.700 0.169 0.000 1.142 147 T CA -0.313 61.890 62.100 0.171 0.000 1.007 147 T CB 1.693 70.681 68.868 0.200 0.000 1.156 147 T HN 0.525 nan 8.240 nan 0.000 0.490 148 A N 1.834 124.737 122.820 0.138 0.000 2.445 148 A HA 0.794 5.115 4.320 0.001 0.000 0.242 148 A C 0.458 178.117 177.584 0.124 0.000 1.075 148 A CA 0.293 52.396 52.037 0.111 0.000 0.777 148 A CB -0.359 18.673 19.000 0.053 0.000 1.013 148 A HN 1.609 nan 8.150 nan 0.000 0.493 149 A N 1.074 123.943 122.820 0.083 0.000 2.586 149 A HA 0.653 4.974 4.320 0.001 0.000 0.290 149 A C -1.233 176.266 177.584 -0.142 0.000 1.086 149 A CA -0.747 51.271 52.037 -0.032 0.000 0.665 149 A CB 0.594 19.434 19.000 -0.268 0.000 1.279 149 A HN 0.979 nan 8.150 nan 0.000 0.423 150 H N 0.957 120.050 119.070 0.039 0.000 2.511 150 H HA 0.409 4.966 4.556 0.001 0.000 0.328 150 H C 1.076 176.368 175.328 -0.060 0.000 1.044 150 H CA -0.255 55.830 56.048 0.061 0.000 1.212 150 H CB 1.915 31.730 29.762 0.087 0.000 1.428 150 H HN 0.791 nan 8.280 nan 0.000 0.483 151 K N 1.990 122.417 120.400 0.046 0.000 2.052 151 K HA -0.273 4.048 4.320 0.001 0.000 0.215 151 K C 0.561 177.085 176.600 -0.126 0.000 1.053 151 K CA 1.813 58.022 56.287 -0.129 0.000 0.934 151 K CB -0.060 32.443 32.500 0.004 0.000 0.717 151 K HN 0.734 nan 8.250 nan 0.000 0.450 152 H N -0.914 118.161 119.070 0.009 0.000 2.562 152 H HA 0.011 4.568 4.556 0.001 0.000 0.272 152 H C -0.328 175.001 175.328 0.002 0.000 1.019 152 H CA 0.987 57.035 56.048 0.001 0.000 1.160 152 H CB 0.195 29.963 29.762 0.011 0.000 1.334 152 H HN 0.215 nan 8.280 nan 0.000 0.611 153 D N 0.103 120.554 120.400 0.085 0.000 3.256 153 D HA 0.171 4.812 4.640 0.001 0.000 0.332 153 D C -0.934 175.413 176.300 0.078 0.000 1.327 153 D CA -0.179 53.875 54.000 0.090 0.000 0.735 153 D CB -0.352 40.519 40.800 0.119 0.000 1.280 153 D HN 0.108 nan 8.370 nan 0.000 0.572 154 I N 0.823 121.370 120.570 -0.038 0.000 2.433 154 I HA 0.262 4.433 4.170 0.001 0.000 0.292 154 I C 0.070 176.182 176.117 -0.009 0.000 1.001 154 I CA -0.957 60.274 61.300 -0.116 0.000 1.119 154 I CB 1.631 39.410 38.000 -0.368 0.000 1.289 154 I HN -0.083 nan 8.210 nan 0.000 0.438 155 D N 4.000 124.469 120.400 0.114 0.000 2.548 155 D HA -0.037 4.604 4.640 0.001 0.000 0.231 155 D C 1.339 177.655 176.300 0.026 0.000 1.142 155 D CA 0.401 54.455 54.000 0.090 0.000 0.866 155 D CB 0.817 41.700 40.800 0.139 0.000 1.190 155 D HN 0.584 nan 8.370 nan 0.000 0.469 156 T N 0.237 114.804 114.554 0.020 0.000 2.803 156 T HA -0.195 4.156 4.350 0.001 0.000 0.269 156 T C 1.084 175.792 174.700 0.013 0.000 1.052 156 T CA 1.304 63.405 62.100 0.000 0.000 1.136 156 T CB -0.079 68.795 68.868 0.009 0.000 0.864 156 T HN 0.520 nan 8.240 nan 0.000 0.467 157 D N 0.824 121.250 120.400 0.044 0.000 2.349 157 D HA 0.038 4.679 4.640 0.001 0.000 0.224 157 D C 0.382 176.737 176.300 0.092 0.000 1.029 157 D CA -0.004 54.041 54.000 0.075 0.000 0.879 157 D CB -0.395 40.448 40.800 0.073 0.000 0.906 157 D HN 0.343 nan 8.370 nan 0.000 0.528 158 L N 0.919 122.172 121.223 0.050 0.000 2.282 158 L HA 0.317 4.658 4.340 0.001 0.000 0.288 158 L C 0.493 177.347 176.870 -0.027 0.000 1.033 158 L CA -0.755 54.106 54.840 0.035 0.000 0.807 158 L CB 1.900 43.969 42.059 0.017 0.000 1.209 158 L HN -0.118 nan 8.230 nan 0.000 0.423 159 E N 2.187 122.398 120.200 0.017 0.000 2.313 159 E HA 0.519 4.870 4.350 0.001 0.000 0.276 159 E C -0.812 175.758 176.600 -0.050 0.000 1.031 159 E CA -0.419 55.962 56.400 -0.030 0.000 0.857 159 E CB 1.279 31.048 29.700 0.116 0.000 1.040 159 E HN 0.663 nan 8.360 nan 0.000 0.408 160 A N 4.379 127.145 122.820 -0.089 0.000 2.411 160 A HA 0.301 4.621 4.320 0.001 0.000 0.285 160 A C -1.088 176.555 177.584 0.098 0.000 1.129 160 A CA -0.645 51.342 52.037 -0.083 0.000 0.736 160 A CB 1.498 20.261 19.000 -0.395 0.000 1.186 160 A HN 0.526 nan 8.150 nan 0.000 0.445 161 Q N 2.690 122.607 119.800 0.195 0.000 2.348 161 Q HA 0.536 4.876 4.340 0.001 0.000 0.265 161 Q C -2.770 173.325 176.000 0.159 0.000 0.998 161 Q CA -2.055 53.843 55.803 0.159 0.000 0.831 161 Q CB 2.006 30.773 28.738 0.048 0.000 1.251 161 Q HN 0.444 nan 8.270 nan 0.000 0.456 162 P HA -0.066 nan 4.420 nan 0.000 0.263 162 P C -0.556 176.651 177.300 -0.154 0.000 1.195 162 P CA 0.095 63.024 63.100 -0.286 0.000 0.762 162 P CB 0.770 32.339 31.700 -0.218 0.000 0.799 163 L N 4.672 125.797 121.223 -0.163 0.000 2.445 163 L HA 0.429 4.770 4.340 0.001 0.000 0.207 163 L C -0.368 176.538 176.870 0.060 0.000 1.053 163 L CA 0.956 55.779 54.840 -0.029 0.000 0.841 163 L CB -0.027 42.042 42.059 0.017 0.000 1.074 163 L HN 0.305 nan 8.230 nan 0.000 0.479 164 Y N -0.991 119.216 120.300 -0.154 0.000 2.474 164 Y HA 0.510 5.061 4.550 0.002 0.000 0.326 164 Y C -1.626 174.192 175.900 -0.135 0.000 1.160 164 Y CA -1.489 56.545 58.100 -0.111 0.000 1.056 164 Y CB 1.258 39.679 38.460 -0.066 0.000 1.330 164 Y HN -0.306 nan 8.280 nan 0.000 0.447 165 V N 6.401 125.898 119.914 -0.694 0.000 2.334 165 V HA 0.389 4.510 4.120 0.001 0.000 0.267 165 V C 0.180 175.728 176.094 -0.910 0.000 1.040 165 V CA 0.029 61.965 62.300 -0.607 0.000 0.866 165 V CB 0.495 32.107 31.823 -0.350 0.000 1.019 165 V HN 0.827 nan 8.190 nan 0.000 0.468 166 S N 3.188 118.537 115.700 -0.585 0.000 2.671 166 S HA 0.562 5.033 4.470 0.001 0.000 0.272 166 S C -0.593 173.910 174.600 -0.161 0.000 1.174 166 S CA -0.679 57.309 58.200 -0.353 0.000 1.004 166 S CB 1.614 64.812 63.200 -0.003 0.000 1.077 166 S HN 0.684 nan 8.310 nan 0.000 0.553 167 D N -0.719 119.664 120.400 -0.027 0.000 2.757 167 D HA 0.517 5.158 4.640 0.001 0.000 0.249 167 D C -1.465 174.857 176.300 0.037 0.000 1.168 167 D CA -0.438 53.563 54.000 0.001 0.000 0.870 167 D CB 1.817 42.634 40.800 0.028 0.000 1.411 167 D HN 0.424 nan 8.370 nan 0.000 0.525 168 V N 3.916 123.849 119.914 0.032 0.000 2.439 168 V HA 0.545 4.666 4.120 0.001 0.000 0.282 168 V C 0.197 176.314 176.094 0.038 0.000 1.039 168 V CA -0.410 61.919 62.300 0.049 0.000 0.913 168 V CB 1.253 33.107 31.823 0.052 0.000 0.983 168 V HN 0.471 nan 8.190 nan 0.000 0.460 169 V N 3.379 123.315 119.914 0.037 0.000 3.074 169 V HA 0.679 4.800 4.120 0.001 0.000 0.314 169 V C -0.584 175.516 176.094 0.010 0.000 1.117 169 V CA -1.004 61.288 62.300 -0.014 0.000 1.014 169 V CB 2.297 34.052 31.823 -0.113 0.000 1.057 169 V HN 0.606 nan 8.190 nan 0.000 0.438 170 I N 1.741 122.301 120.570 -0.017 0.000 2.339 170 I HA 0.595 4.766 4.170 0.001 0.000 0.290 170 I C -0.787 175.284 176.117 -0.077 0.000 0.994 170 I CA -0.663 60.667 61.300 0.049 0.000 1.191 170 I CB 1.819 39.897 38.000 0.131 0.000 1.343 170 I HN 0.456 nan 8.210 nan 0.000 0.458 171 V N 5.304 125.188 119.914 -0.049 0.000 2.680 171 V HA 0.869 4.989 4.120 0.001 0.000 0.309 171 V C 0.297 176.325 176.094 -0.111 0.000 1.052 171 V CA -0.413 61.830 62.300 -0.095 0.000 0.908 171 V CB 1.777 33.606 31.823 0.009 0.000 1.001 171 V HN 0.893 nan 8.190 nan 0.000 0.431 172 G N 1.665 110.397 108.800 -0.115 0.000 2.708 172 G HA2 0.485 4.446 3.960 0.001 0.000 0.289 172 G HA3 0.485 4.446 3.960 0.001 0.000 0.289 172 G C -1.218 173.678 174.900 -0.006 0.000 1.416 172 G CA -0.520 44.497 45.100 -0.138 0.000 0.829 172 G HN 0.552 nan 8.290 nan 0.000 0.480 173 Q N 0.052 119.883 119.800 0.052 0.000 2.395 173 Q HA 0.068 4.409 4.340 0.001 0.000 0.271 173 Q C 1.370 177.414 176.000 0.074 0.000 1.026 173 Q CA -0.078 55.755 55.803 0.051 0.000 0.900 173 Q CB 0.815 29.577 28.738 0.040 0.000 1.266 173 Q HN 0.683 nan 8.270 nan 0.000 0.430 174 R N 2.082 122.612 120.500 0.051 0.000 2.105 174 R HA -0.185 4.156 4.340 0.001 0.000 0.239 174 R C 0.612 176.946 176.300 0.057 0.000 1.135 174 R CA 1.954 58.089 56.100 0.058 0.000 0.967 174 R CB 0.280 30.608 30.300 0.048 0.000 0.861 174 R HN 0.627 nan 8.270 nan 0.000 0.442 175 Q N -0.471 119.357 119.800 0.047 0.000 2.241 175 Q HA 0.109 4.450 4.340 0.001 0.000 0.296 175 Q C -0.867 175.155 176.000 0.037 0.000 0.889 175 Q CA -0.204 55.620 55.803 0.036 0.000 1.089 175 Q CB 0.747 29.493 28.738 0.013 0.000 1.195 175 Q HN 0.242 nan 8.270 nan 0.000 0.451 176 H N 1.079 120.132 119.070 -0.028 0.000 3.016 176 H HA -0.035 4.522 4.556 0.001 0.000 0.345 176 H C -1.562 173.743 175.328 -0.037 0.000 1.066 176 H CA -0.757 55.265 56.048 -0.044 0.000 1.390 176 H CB 1.053 30.778 29.762 -0.063 0.000 1.344 176 H HN 0.084 nan 8.280 nan 0.000 0.605 177 P HA -0.164 nan 4.420 nan 0.000 0.216 177 P C 1.208 178.573 177.300 0.107 0.000 1.150 177 P CA 1.469 64.530 63.100 -0.064 0.000 0.843 177 P CB 0.235 31.830 31.700 -0.175 0.000 0.787 178 M N -2.012 117.803 119.600 0.359 0.000 2.505 178 M HA 0.249 4.730 4.480 0.001 0.000 0.230 178 M C 1.631 177.981 176.300 0.083 0.000 1.153 178 M CA -0.251 55.158 55.300 0.182 0.000 0.997 178 M CB -1.281 31.389 32.600 0.116 0.000 1.606 178 M HN -0.140 nan 8.290 nan 0.000 0.481 179 A N 1.734 124.619 122.820 0.109 0.000 1.997 179 A HA -0.171 4.150 4.320 0.001 0.000 0.221 179 A C 1.741 179.332 177.584 0.010 0.000 1.172 179 A CA 1.658 53.719 52.037 0.041 0.000 0.645 179 A CB -0.464 18.572 19.000 0.060 0.000 0.813 179 A HN 0.558 nan 8.150 nan 0.000 0.454 180 N N -0.412 118.299 118.700 0.018 0.000 2.214 180 N HA 0.290 5.031 4.740 0.001 0.000 0.214 180 N C 0.322 175.832 175.510 0.000 0.000 1.132 180 N CA 0.628 53.682 53.050 0.007 0.000 0.856 180 N CB 0.100 38.594 38.487 0.011 0.000 1.020 180 N HN 0.451 nan 8.380 nan 0.000 0.509 181 A N 0.901 123.720 122.820 -0.002 0.000 2.531 181 A HA 0.214 4.535 4.320 0.001 0.000 0.236 181 A C 1.333 178.905 177.584 -0.019 0.000 1.062 181 A CA 0.460 52.492 52.037 -0.008 0.000 0.760 181 A CB 0.178 19.174 19.000 -0.007 0.000 0.995 181 A HN 0.316 nan 8.150 nan 0.000 0.501 182 T N -0.972 113.568 114.554 -0.023 0.000 3.040 182 T HA 0.312 4.662 4.350 0.001 0.000 0.266 182 T C 0.443 175.112 174.700 -0.050 0.000 1.005 182 T CA -0.278 61.804 62.100 -0.030 0.000 0.906 182 T CB 0.160 69.016 68.868 -0.020 0.000 1.082 182 T HN 0.557 nan 8.240 nan 0.000 0.531 183 R N 0.557 121.020 120.500 -0.061 0.000 2.628 183 R HA 0.511 4.852 4.340 0.001 0.000 0.288 183 R C 0.324 176.543 176.300 -0.136 0.000 0.980 183 R CA -0.961 55.077 56.100 -0.104 0.000 0.891 183 R CB 1.801 32.054 30.300 -0.077 0.000 1.188 183 R HN 0.034 nan 8.270 nan 0.000 0.450 184 L N 2.855 123.926 121.223 -0.254 0.000 2.042 184 L HA -0.167 4.174 4.340 0.001 0.000 0.210 184 L C 2.046 178.751 176.870 -0.275 0.000 1.076 184 L CA 2.408 57.074 54.840 -0.290 0.000 0.749 184 L CB -0.506 41.224 42.059 -0.549 0.000 0.893 184 L HN 0.905 nan 8.230 nan 0.000 0.432 185 A N -1.093 121.582 122.820 -0.241 0.000 1.986 185 A HA -0.269 4.052 4.320 0.001 0.000 0.220 185 A C 2.150 179.681 177.584 -0.088 0.000 1.171 185 A CA 1.916 53.847 52.037 -0.176 0.000 0.640 185 A CB -0.612 18.325 19.000 -0.104 0.000 0.811 185 A HN 0.596 nan 8.150 nan 0.000 0.451 186 E N -0.521 119.646 120.200 -0.054 0.000 2.338 186 E HA -0.030 4.321 4.350 0.001 0.000 0.197 186 E C 1.156 177.782 176.600 0.043 0.000 1.007 186 E CA 0.602 56.999 56.400 -0.004 0.000 0.849 186 E CB -0.129 29.568 29.700 -0.005 0.000 0.774 186 E HN 0.676 nan 8.360 nan 0.000 0.506 187 L N 0.303 121.572 121.223 0.076 0.000 2.628 187 L HA 0.104 4.444 4.340 0.001 0.000 0.229 187 L C 2.132 179.228 176.870 0.377 0.000 1.137 187 L CA -0.047 54.925 54.840 0.220 0.000 0.909 187 L CB -0.061 42.218 42.059 0.366 0.000 1.137 187 L HN 0.105 nan 8.230 nan 0.000 0.470 188 Q N 0.922 120.849 119.800 0.211 0.000 2.173 188 Q HA -0.238 4.103 4.340 0.001 0.000 0.208 188 Q C 1.649 177.859 176.000 0.350 0.000 0.989 188 Q CA 1.647 57.615 55.803 0.276 0.000 0.872 188 Q CB 0.272 29.069 28.738 0.098 0.000 0.909 188 Q HN 0.368 nan 8.270 nan 0.000 0.420 189 E N -0.640 119.697 120.200 0.228 0.000 2.478 189 E HA 0.036 4.387 4.350 0.001 0.000 0.194 189 E C 0.110 176.807 176.600 0.160 0.000 1.045 189 E CA -0.032 56.471 56.400 0.172 0.000 0.868 189 E CB 0.019 29.780 29.700 0.101 0.000 0.885 189 E HN 0.323 nan 8.360 nan 0.000 0.505 190 C N 2.128 121.539 119.300 0.185 0.000 2.689 190 C HA 0.218 4.679 4.460 0.001 0.000 0.409 190 C C 0.981 175.976 174.990 0.009 0.000 1.293 190 C CA -0.648 58.383 59.018 0.021 0.000 2.136 190 C CB 0.075 27.704 27.740 -0.185 0.000 2.719 190 C HN 0.123 nan 8.230 nan 0.000 0.644 191 R N 1.058 121.500 120.500 -0.096 0.000 2.357 191 R HA 0.289 4.630 4.340 0.001 0.000 0.296 191 R C -1.092 175.084 176.300 -0.207 0.000 1.052 191 R CA 0.103 56.172 56.100 -0.052 0.000 0.988 191 R CB 0.788 31.060 30.300 -0.047 0.000 1.025 191 R HN 0.732 nan 8.270 nan 0.000 0.469 192 W N 0.149 121.418 121.300 -0.051 0.000 2.689 192 W HA 0.518 5.179 4.660 0.001 0.000 0.340 192 W C -0.165 176.312 176.519 -0.070 0.000 1.060 192 W CA -0.704 56.643 57.345 0.003 0.000 1.218 192 W CB 1.527 31.085 29.460 0.164 0.000 1.410 192 W HN 0.564 nan 8.180 nan 0.000 0.528 193 A N 3.216 126.192 122.820 0.260 0.000 2.294 193 A HA 0.526 4.847 4.320 0.001 0.000 0.316 193 A C -1.117 176.680 177.584 0.356 0.000 1.359 193 A CA -0.566 51.571 52.037 0.167 0.000 0.956 193 A CB -0.350 18.700 19.000 0.084 0.000 1.155 193 A HN 0.413 nan 8.150 nan 0.000 0.544 194 F N 2.732 122.715 119.950 0.056 0.000 2.494 194 F HA 0.192 4.720 4.527 0.001 0.000 0.369 194 F C 1.257 177.033 175.800 -0.041 0.000 1.098 194 F CA -0.432 57.572 58.000 0.007 0.000 1.154 194 F CB 0.073 39.060 39.000 -0.022 0.000 1.103 194 F HN 0.578 nan 8.300 nan 0.000 0.549 195 S N 1.370 117.135 115.700 0.109 0.000 2.646 195 S HA 0.491 4.962 4.470 0.001 0.000 0.276 195 S C 0.186 174.753 174.600 -0.054 0.000 1.222 195 S CA -0.989 57.169 58.200 -0.071 0.000 1.014 195 S CB 1.493 64.663 63.200 -0.048 0.000 0.991 195 S HN 0.412 nan 8.310 nan 0.000 0.533 196 S N 0.795 116.403 115.700 -0.154 0.000 2.572 196 S HA 0.640 5.111 4.470 0.001 0.000 0.279 196 S C 0.075 174.772 174.600 0.162 0.000 1.341 196 S CA 0.008 58.215 58.200 0.011 0.000 1.043 196 S CB 0.332 63.539 63.200 0.012 0.000 0.887 196 S HN 1.206 nan 8.310 nan 0.000 0.516 197 A N 3.827 126.721 122.820 0.124 0.000 2.605 197 A HA 0.642 4.963 4.320 0.001 0.000 0.294 197 A C -2.554 175.104 177.584 0.124 0.000 1.062 197 A CA -1.163 50.957 52.037 0.140 0.000 0.682 197 A CB 0.264 19.326 19.000 0.103 0.000 1.278 197 A HN 0.493 nan 8.150 nan 0.000 0.410 198 P HA -0.148 nan 4.420 nan 0.000 0.216 198 P C 1.045 178.426 177.300 0.135 0.000 1.157 198 P CA 1.445 64.658 63.100 0.188 0.000 0.880 198 P CB 0.133 32.013 31.700 0.300 0.000 0.791 199 R N -1.071 119.512 120.500 0.139 0.000 2.325 199 R HA 0.355 4.696 4.340 0.001 0.000 0.214 199 R C 0.629 176.935 176.300 0.010 0.000 0.961 199 R CA 0.343 56.479 56.100 0.060 0.000 1.086 199 R CB -0.323 29.993 30.300 0.028 0.000 1.037 199 R HN 0.236 nan 8.270 nan 0.000 0.493 200 G N 0.515 109.323 108.800 0.014 0.000 2.440 200 G HA2 -0.132 3.829 3.960 0.001 0.000 0.684 200 G HA3 -0.132 3.829 3.960 0.001 0.000 0.684 200 G C -2.993 171.893 174.900 -0.022 0.000 1.309 200 G CA -1.410 43.686 45.100 -0.007 0.000 0.931 200 G HN -0.135 nan 8.290 nan 0.000 0.612 201 P HA 0.404 nan 4.420 nan 0.000 0.271 201 P C 1.032 178.257 177.300 -0.126 0.000 1.226 201 P CA 1.856 64.962 63.100 0.010 0.000 0.765 201 P CB 0.912 32.667 31.700 0.093 0.000 0.835 202 G N 3.213 111.868 108.800 -0.242 0.000 2.166 202 G HA2 -0.339 3.622 3.960 0.001 0.000 0.260 202 G HA3 -0.339 3.622 3.960 0.001 0.000 0.260 202 G C 1.157 175.683 174.900 -0.623 0.000 0.986 202 G CA 0.367 45.026 45.100 -0.734 0.000 0.683 202 G HN 0.653 nan 8.290 nan 0.000 0.527 203 A N -0.316 122.319 122.820 -0.307 0.000 1.978 203 A HA 0.141 4.462 4.320 0.001 0.000 0.220 203 A C 2.366 179.844 177.584 -0.176 0.000 1.170 203 A CA 1.797 53.709 52.037 -0.209 0.000 0.636 203 A CB -0.259 18.693 19.000 -0.080 0.000 0.810 203 A HN 0.744 nan 8.150 nan 0.000 0.448 204 I N -1.242 119.240 120.570 -0.147 0.000 2.163 204 I HA -0.207 3.964 4.170 0.001 0.000 0.240 204 I C 2.351 178.369 176.117 -0.165 0.000 1.081 204 I CA 1.436 62.683 61.300 -0.088 0.000 1.353 204 I CB -0.225 37.764 38.000 -0.019 0.000 1.054 204 I HN 0.358 nan 8.210 nan 0.000 0.407 205 I N 0.721 121.093 120.570 -0.330 0.000 2.439 205 I HA -0.201 3.970 4.170 0.001 0.000 0.251 205 I C 2.607 178.424 176.117 -0.501 0.000 1.139 205 I CA 1.419 62.421 61.300 -0.497 0.000 1.438 205 I CB -0.370 37.063 38.000 -0.945 0.000 1.085 205 I HN 0.036 nan 8.210 nan 0.000 0.427 206 R N 0.275 120.459 120.500 -0.527 0.000 2.080 206 R HA -0.156 4.184 4.340 0.001 0.000 0.236 206 R C 1.998 178.208 176.300 -0.150 0.000 1.137 206 R CA 1.751 57.625 56.100 -0.376 0.000 0.943 206 R CB -0.572 29.502 30.300 -0.376 0.000 0.846 206 R HN 0.404 nan 8.270 nan 0.000 0.431 207 N N 0.358 118.985 118.700 -0.121 0.000 2.309 207 N HA -0.086 4.655 4.740 0.001 0.000 0.182 207 N C 1.530 177.057 175.510 0.027 0.000 1.018 207 N CA 1.183 54.207 53.050 -0.043 0.000 0.876 207 N CB -0.146 38.312 38.487 -0.050 0.000 0.972 207 N HN 0.230 nan 8.380 nan 0.000 0.434 208 A N 0.403 123.259 122.820 0.060 0.000 1.873 208 A HA -0.031 4.290 4.320 0.001 0.000 0.215 208 A C 2.093 179.862 177.584 0.309 0.000 1.186 208 A CA 0.805 52.958 52.037 0.194 0.000 0.616 208 A CB -0.972 18.130 19.000 0.170 0.000 0.823 208 A HN 0.224 nan 8.150 nan 0.000 0.442 209 F N 0.147 120.089 119.950 -0.013 0.000 2.171 209 F HA -0.187 4.341 4.527 0.001 0.000 0.300 209 F C 2.810 178.634 175.800 0.040 0.000 1.090 209 F CA 0.719 58.720 58.000 0.002 0.000 1.293 209 F CB -0.054 38.896 39.000 -0.084 0.000 1.013 209 F HN 0.312 nan 8.300 nan 0.000 0.486 210 A N 1.156 124.083 122.820 0.179 0.000 1.845 210 A HA -0.251 4.070 4.320 0.001 0.000 0.215 210 A C 2.177 179.788 177.584 0.046 0.000 1.195 210 A CA 1.972 54.061 52.037 0.085 0.000 0.616 210 A CB -0.935 18.086 19.000 0.036 0.000 0.832 210 A HN 0.477 nan 8.150 nan 0.000 0.443 211 R N -2.065 118.449 120.500 0.023 0.000 2.127 211 R HA -0.150 4.191 4.340 0.001 0.000 0.238 211 R C 1.197 177.405 176.300 -0.153 0.000 1.134 211 R CA 1.905 57.954 56.100 -0.085 0.000 0.975 211 R CB -0.634 29.577 30.300 -0.148 0.000 0.865 211 R HN 0.507 nan 8.270 nan 0.000 0.447 212 Y N 0.650 120.930 120.300 -0.033 0.000 2.462 212 Y HA 0.263 4.814 4.550 0.001 0.000 0.293 212 Y C 1.438 177.298 175.900 -0.066 0.000 1.195 212 Y CA 0.620 58.684 58.100 -0.059 0.000 1.276 212 Y CB 0.731 39.135 38.460 -0.094 0.000 1.082 212 Y HN 0.481 nan 8.280 nan 0.000 0.514 213 G N 0.092 108.927 108.800 0.057 0.000 2.159 213 G HA2 -0.269 3.692 3.960 0.001 0.000 0.256 213 G HA3 -0.269 3.692 3.960 0.001 0.000 0.256 213 G C 0.082 174.999 174.900 0.028 0.000 0.977 213 G CA 0.078 45.195 45.100 0.028 0.000 0.652 213 G HN 0.262 nan 8.290 nan 0.000 0.531 214 L N 1.224 122.464 121.223 0.028 0.000 2.439 214 L HA 0.526 4.866 4.340 0.001 0.000 0.259 214 L C -0.915 176.022 176.870 0.112 0.000 1.129 214 L CA -2.143 52.709 54.840 0.019 0.000 0.803 214 L CB 0.324 42.286 42.059 -0.162 0.000 1.161 214 L HN -0.013 nan 8.230 nan 0.000 0.462 215 P HA 0.083 nan 4.420 nan 0.000 0.277 215 P C -0.746 176.692 177.300 0.229 0.000 1.276 215 P CA -0.581 62.611 63.100 0.153 0.000 0.788 215 P CB 0.436 32.213 31.700 0.128 0.000 1.114 216 E N 1.084 121.367 120.200 0.139 0.000 2.529 216 E HA 0.029 4.380 4.350 0.001 0.000 0.259 216 E C -1.712 174.932 176.600 0.073 0.000 0.966 216 E CA -0.755 55.696 56.400 0.085 0.000 0.937 216 E CB -0.595 29.142 29.700 0.062 0.000 0.923 216 E HN 0.340 nan 8.360 nan 0.000 0.468 217 P HA 0.032 nan 4.420 nan 0.000 0.269 217 P C -0.554 176.775 177.300 0.048 0.000 1.215 217 P CA 0.047 62.916 63.100 -0.386 0.000 0.780 217 P CB 0.602 31.546 31.700 -1.259 0.000 0.898 218 K N 1.745 122.276 120.400 0.217 0.000 2.312 218 K HA 0.243 4.563 4.320 0.001 0.000 0.287 218 K C 0.032 176.688 176.600 0.093 0.000 1.062 218 K CA -0.827 55.561 56.287 0.168 0.000 0.934 218 K CB 0.325 32.926 32.500 0.169 0.000 1.027 218 K HN 0.330 nan 8.250 nan 0.000 0.478 219 L N 3.228 124.366 121.223 -0.140 0.000 2.361 219 L HA 0.159 4.500 4.340 0.001 0.000 0.278 219 L C 0.911 177.631 176.870 -0.249 0.000 1.113 219 L CA 0.782 55.340 54.840 -0.470 0.000 0.849 219 L CB 0.858 42.585 42.059 -0.552 0.000 1.155 219 L HN 0.795 nan 8.230 nan 0.000 0.452 220 G N 5.404 114.066 108.800 -0.230 0.000 2.570 220 G HA2 0.341 4.302 3.960 0.001 0.000 0.209 220 G HA3 0.341 4.302 3.960 0.001 0.000 0.209 220 G C -0.202 174.611 174.900 -0.145 0.000 1.168 220 G CA 0.756 45.778 45.100 -0.131 0.000 0.831 220 G HN 0.686 nan 8.290 nan 0.000 0.564 221 L N -2.659 118.459 121.223 -0.175 0.000 2.775 221 L HA 0.755 5.096 4.340 0.001 0.000 0.263 221 L C -1.277 175.515 176.870 -0.129 0.000 1.017 221 L CA -1.351 53.405 54.840 -0.140 0.000 0.891 221 L CB 1.717 43.729 42.059 -0.077 0.000 1.482 221 L HN -0.153 nan 8.230 nan 0.000 0.410 222 V N 0.650 120.519 119.914 -0.075 0.000 2.394 222 V HA 0.508 4.629 4.120 0.001 0.000 0.282 222 V C -0.351 175.732 176.094 -0.018 0.000 1.031 222 V CA -0.187 62.111 62.300 -0.004 0.000 0.881 222 V CB 1.205 33.039 31.823 0.017 0.000 0.982 222 V HN 0.947 nan 8.190 nan 0.000 0.451 223 C N 4.849 124.136 119.300 -0.022 0.000 2.437 223 C HA 0.454 4.915 4.460 0.001 0.000 0.307 223 C C 1.230 176.130 174.990 -0.151 0.000 1.093 223 C CA -0.430 58.545 59.018 -0.072 0.000 1.463 223 C CB -0.191 27.508 27.740 -0.069 0.000 1.926 223 C HN 1.053 nan 8.230 nan 0.000 0.420 224 E N 1.607 121.732 120.200 -0.124 0.000 2.285 224 E HA -0.053 4.298 4.350 0.001 0.000 0.194 224 E C 1.035 177.511 176.600 -0.208 0.000 0.997 224 E CA 0.489 56.791 56.400 -0.162 0.000 0.845 224 E CB 0.253 29.912 29.700 -0.068 0.000 0.782 224 E HN 0.676 nan 8.360 nan 0.000 0.491 225 S N 0.067 115.685 115.700 -0.136 0.000 2.405 225 S HA 0.066 4.537 4.470 0.001 0.000 0.291 225 S C 0.463 175.018 174.600 -0.075 0.000 1.137 225 S CA -0.515 57.648 58.200 -0.061 0.000 1.061 225 S CB -0.035 63.160 63.200 -0.007 0.000 1.001 225 S HN 0.066 nan 8.310 nan 0.000 0.507 226 F N 3.857 123.838 119.950 0.053 0.000 2.293 226 F HA 0.017 4.545 4.527 0.001 0.000 0.300 226 F C 1.828 177.669 175.800 0.069 0.000 1.086 226 F CA 0.507 58.545 58.000 0.064 0.000 1.375 226 F CB -0.340 38.699 39.000 0.065 0.000 1.045 226 F HN 0.557 nan 8.300 nan 0.000 0.516 227 L N 0.364 121.722 121.223 0.224 0.000 2.042 227 L HA -0.172 4.169 4.340 0.001 0.000 0.210 227 L C 2.347 179.305 176.870 0.146 0.000 1.076 227 L CA 2.090 57.029 54.840 0.165 0.000 0.749 227 L CB -1.162 40.970 42.059 0.120 0.000 0.893 227 L HN 0.072 nan 8.230 nan 0.000 0.432 228 A N -1.536 121.340 122.820 0.092 0.000 2.016 228 A HA -0.076 4.245 4.320 0.001 0.000 0.217 228 A C 2.143 179.735 177.584 0.014 0.000 1.162 228 A CA 1.134 53.199 52.037 0.048 0.000 0.662 228 A CB -0.707 18.300 19.000 0.012 0.000 0.812 228 A HN 0.411 nan 8.150 nan 0.000 0.450 229 L N 0.574 121.818 121.223 0.035 0.000 1.990 229 L HA -0.088 4.252 4.340 0.001 0.000 0.213 229 L C -0.681 176.199 176.870 0.017 0.000 1.072 229 L CA 2.521 57.377 54.840 0.026 0.000 0.755 229 L CB -1.226 40.871 42.059 0.064 0.000 0.889 229 L HN 0.158 nan 8.230 nan 0.000 0.432 230 P HA -0.112 nan 4.420 nan 0.000 0.215 230 P C 1.600 178.745 177.300 -0.258 0.000 1.157 230 P CA 1.824 64.950 63.100 0.042 0.000 0.868 230 P CB -0.375 31.456 31.700 0.218 0.000 0.788 231 G N -0.447 107.976 108.800 -0.628 0.000 2.422 231 G HA2 -0.229 3.732 3.960 0.001 0.000 0.218 231 G HA3 -0.229 3.732 3.960 0.001 0.000 0.218 231 G C 1.654 176.263 174.900 -0.485 0.000 1.146 231 G CA 0.645 44.974 45.100 -1.286 0.000 0.769 231 G HN 0.147 nan 8.290 nan 0.000 0.547 232 V N 0.527 120.297 119.914 -0.240 0.000 2.287 232 V HA -0.185 3.935 4.120 0.001 0.000 0.248 232 V C 3.050 179.090 176.094 -0.090 0.000 1.053 232 V CA 1.639 63.874 62.300 -0.108 0.000 1.027 232 V CB -0.356 31.427 31.823 -0.067 0.000 0.646 232 V HN 0.263 nan 8.190 nan 0.000 0.447 233 V N 0.199 120.052 119.914 -0.100 0.000 2.427 233 V HA -0.216 3.904 4.120 0.001 0.000 0.248 233 V C 2.669 178.703 176.094 -0.100 0.000 1.051 233 V CA 1.823 64.082 62.300 -0.068 0.000 1.048 233 V CB -1.127 30.679 31.823 -0.029 0.000 0.666 233 V HN 0.558 nan 8.190 nan 0.000 0.456 234 A N -1.098 121.597 122.820 -0.208 0.000 1.933 234 A HA -0.202 4.119 4.320 0.001 0.000 0.218 234 A C 1.787 179.152 177.584 -0.365 0.000 1.175 234 A CA 1.487 53.344 52.037 -0.300 0.000 0.628 234 A CB -0.532 18.191 19.000 -0.462 0.000 0.814 234 A HN 0.676 nan 8.150 nan 0.000 0.444 235 H N -0.517 118.491 119.070 -0.103 0.000 2.503 235 H HA 0.339 4.896 4.556 0.001 0.000 0.296 235 H C 0.079 175.376 175.328 -0.052 0.000 1.097 235 H CA 0.634 56.643 56.048 -0.064 0.000 1.055 235 H CB -0.192 29.525 29.762 -0.075 0.000 1.580 235 H HN 0.621 nan 8.280 nan 0.000 0.546 236 S N -1.075 114.637 115.700 0.020 0.000 2.703 236 S HA 0.168 4.639 4.470 0.001 0.000 0.273 236 S C -0.573 174.024 174.600 -0.006 0.000 1.178 236 S CA -0.859 57.342 58.200 0.002 0.000 0.838 236 S CB 1.748 64.943 63.200 -0.008 0.000 1.178 236 S HN -0.064 nan 8.310 nan 0.000 0.494 237 D N 0.626 121.012 120.400 -0.022 0.000 2.424 237 D HA 0.384 5.025 4.640 0.001 0.000 0.220 237 D C -0.217 176.125 176.300 0.071 0.000 1.150 237 D CA -0.057 53.939 54.000 -0.006 0.000 0.831 237 D CB -0.181 40.512 40.800 -0.178 0.000 0.981 237 D HN 0.439 nan 8.370 nan 0.000 0.500 238 L N 0.926 122.141 121.223 -0.013 0.000 2.410 238 L HA 0.198 4.539 4.340 0.001 0.000 0.273 238 L C 0.535 177.295 176.870 -0.184 0.000 1.152 238 L CA -0.100 54.682 54.840 -0.096 0.000 0.855 238 L CB 0.811 42.833 42.059 -0.062 0.000 1.129 238 L HN -0.200 nan 8.230 nan 0.000 0.463 239 L N 2.427 123.378 121.223 -0.453 0.000 2.379 239 L HA 0.597 4.938 4.340 0.001 0.000 0.269 239 L C 0.255 177.002 176.870 -0.205 0.000 1.084 239 L CA -0.143 54.329 54.840 -0.615 0.000 0.802 239 L CB 1.802 43.030 42.059 -1.386 0.000 1.175 239 L HN 0.591 nan 8.230 nan 0.000 0.448 240 T N -0.291 114.302 114.554 0.066 0.000 2.843 240 T HA 0.454 4.805 4.350 0.001 0.000 0.302 240 T C -0.714 174.211 174.700 0.375 0.000 1.232 240 T CA -0.464 61.854 62.100 0.363 0.000 1.009 240 T CB 1.743 70.739 68.868 0.214 0.000 1.254 240 T HN 0.741 nan 8.240 nan 0.000 0.504 241 T N 1.133 115.884 114.554 0.329 0.000 2.928 241 T HA 0.795 5.146 4.350 0.001 0.000 0.284 241 T C -0.119 174.716 174.700 0.225 0.000 1.008 241 T CA -0.798 61.433 62.100 0.218 0.000 1.057 241 T CB 0.865 69.814 68.868 0.135 0.000 1.018 241 T HN 0.857 nan 8.240 nan 0.000 0.493 242 M N -0.423 119.297 119.600 0.200 0.000 2.562 242 M HA 0.572 5.053 4.480 0.001 0.000 0.281 242 M C -3.355 173.038 176.300 0.154 0.000 1.195 242 M CA -2.232 53.215 55.300 0.244 0.000 0.888 242 M CB 1.526 34.300 32.600 0.290 0.000 1.731 242 M HN 0.204 nan 8.290 nan 0.000 0.493 243 P HA 0.082 nan 4.420 nan 0.000 0.262 243 P C 0.010 177.384 177.300 0.123 0.000 1.182 243 P CA 0.106 63.250 63.100 0.074 0.000 0.761 243 P CB 0.577 32.273 31.700 -0.007 0.000 0.795 244 R N 2.682 123.260 120.500 0.131 0.000 2.119 244 R HA -0.188 4.153 4.340 0.001 0.000 0.246 244 R C 1.334 177.745 176.300 0.186 0.000 1.146 244 R CA 2.449 58.657 56.100 0.180 0.000 0.962 244 R CB -0.897 29.489 30.300 0.144 0.000 0.863 244 R HN 0.407 nan 8.270 nan 0.000 0.442 245 T N 1.600 116.230 114.554 0.126 0.000 2.759 245 T HA -0.188 4.163 4.350 0.001 0.000 0.269 245 T C 1.651 176.384 174.700 0.055 0.000 1.042 245 T CA 1.383 63.527 62.100 0.074 0.000 1.140 245 T CB -0.263 68.626 68.868 0.036 0.000 0.864 245 T HN 0.209 nan 8.240 nan 0.000 0.455 246 L N 0.327 121.590 121.223 0.067 0.000 2.056 246 L HA 0.034 4.375 4.340 0.001 0.000 0.207 246 L C 2.182 179.127 176.870 0.125 0.000 1.078 246 L CA 1.535 56.420 54.840 0.075 0.000 0.749 246 L CB -0.992 41.107 42.059 0.067 0.000 0.901 246 L HN 0.284 nan 8.230 nan 0.000 0.433 247 Y N 0.885 121.225 120.300 0.067 0.000 2.114 247 Y HA -0.290 4.261 4.550 0.001 0.000 0.282 247 Y C 2.365 178.300 175.900 0.059 0.000 1.165 247 Y CA 2.371 60.514 58.100 0.072 0.000 1.148 247 Y CB -0.366 38.133 38.460 0.066 0.000 0.972 247 Y HN 0.400 nan 8.280 nan 0.000 0.504 248 E N -0.186 119.935 120.200 -0.132 0.000 2.347 248 E HA -0.049 4.302 4.350 0.001 0.000 0.196 248 E C 0.309 176.826 176.600 -0.138 0.000 1.008 248 E CA 0.512 56.790 56.400 -0.203 0.000 0.852 248 E CB 0.075 29.754 29.700 -0.036 0.000 0.783 248 E HN 0.358 nan 8.360 nan 0.000 0.505 249 R N 1.300 121.758 120.500 -0.071 0.000 2.585 249 R HA 0.221 4.562 4.340 0.001 0.000 0.278 249 R C -1.040 175.253 176.300 -0.011 0.000 1.663 249 R CA -0.341 55.733 56.100 -0.044 0.000 1.592 249 R CB 0.295 30.579 30.300 -0.027 0.000 1.200 249 R HN 0.130 nan 8.270 nan 0.000 0.611 250 N N -1.373 117.317 118.700 -0.017 0.000 2.972 250 N HA 0.337 5.078 4.740 0.001 0.000 0.262 250 N C -0.059 175.441 175.510 -0.016 0.000 1.478 250 N CA -0.885 52.190 53.050 0.040 0.000 0.841 250 N CB 0.927 39.497 38.487 0.137 0.000 1.512 250 N HN -0.001 nan 8.380 nan 0.000 0.548 251 A N -1.000 121.789 122.820 -0.051 0.000 2.208 251 A HA 0.278 4.598 4.320 0.001 0.000 0.209 251 A C 0.049 177.326 177.584 -0.512 0.000 1.161 251 A CA 0.329 52.167 52.037 -0.332 0.000 0.782 251 A CB -0.807 17.885 19.000 -0.514 0.000 0.816 251 A HN 0.536 nan 8.150 nan 0.000 0.477 252 F N -1.092 118.851 119.950 -0.012 0.000 2.735 252 F HA 0.283 4.811 4.527 0.001 0.000 0.304 252 F C 1.518 177.293 175.800 -0.043 0.000 1.119 252 F CA -0.305 57.682 58.000 -0.021 0.000 1.280 252 F CB 0.416 39.407 39.000 -0.016 0.000 0.994 252 F HN 0.029 nan 8.300 nan 0.000 0.520 253 K N 1.056 121.472 120.400 0.028 0.000 2.113 253 K HA -0.204 4.117 4.320 0.001 0.000 0.208 253 K C 1.370 177.957 176.600 -0.021 0.000 1.047 253 K CA 1.981 58.231 56.287 -0.061 0.000 0.928 253 K CB -0.151 32.268 32.500 -0.135 0.000 0.716 253 K HN 0.069 nan 8.250 nan 0.000 0.446 254 D N 0.131 120.530 120.400 -0.003 0.000 2.218 254 D HA -0.123 4.518 4.640 0.001 0.000 0.204 254 D C 1.059 177.381 176.300 0.037 0.000 0.976 254 D CA 1.119 55.126 54.000 0.010 0.000 0.853 254 D CB 0.086 40.888 40.800 0.002 0.000 0.939 254 D HN 0.464 nan 8.370 nan 0.000 0.481 255 Q N -0.553 119.284 119.800 0.061 0.000 2.219 255 Q HA 0.307 4.648 4.340 0.001 0.000 0.209 255 Q C 0.195 176.227 176.000 0.054 0.000 0.854 255 Q CA -0.028 55.803 55.803 0.047 0.000 0.960 255 Q CB 1.247 30.004 28.738 0.033 0.000 1.116 255 Q HN 0.173 nan 8.270 nan 0.000 0.500 256 L N -0.120 121.161 121.223 0.097 0.000 2.256 256 L HA 0.712 5.053 4.340 0.001 0.000 0.261 256 L C -0.404 176.593 176.870 0.212 0.000 1.022 256 L CA -1.287 53.646 54.840 0.155 0.000 0.828 256 L CB 1.918 44.117 42.059 0.234 0.000 1.374 256 L HN 0.139 nan 8.230 nan 0.000 0.436 257 C N -1.404 118.037 119.300 0.236 0.000 3.288 257 C HA 0.800 5.261 4.460 0.001 0.000 0.318 257 C C -0.373 174.598 174.990 -0.031 0.000 1.356 257 C CA -0.857 58.283 59.018 0.204 0.000 1.359 257 C CB 1.269 29.064 27.740 0.092 0.000 1.688 257 C HN 0.839 nan 8.230 nan 0.000 0.467 258 S N 1.710 117.275 115.700 -0.226 0.000 2.472 258 S HA 0.716 5.187 4.470 0.001 0.000 0.303 258 S C -0.450 174.039 174.600 -0.185 0.000 1.099 258 S CA -0.555 57.394 58.200 -0.418 0.000 1.077 258 S CB 0.757 63.493 63.200 -0.772 0.000 1.031 258 S HN 0.794 nan 8.310 nan 0.000 0.487 259 I N 4.162 124.640 120.570 -0.154 0.000 2.587 259 I HA 0.214 4.384 4.170 0.001 0.000 0.284 259 I C -1.735 174.340 176.117 -0.069 0.000 1.134 259 I CA -2.195 59.049 61.300 -0.094 0.000 1.410 259 I CB -0.094 37.855 38.000 -0.085 0.000 1.392 259 I HN 0.561 nan 8.210 nan 0.000 0.545 260 P HA 0.107 nan 4.420 nan 0.000 0.232 260 P C -0.121 177.163 177.300 -0.027 0.000 1.738 260 P CA -0.395 62.687 63.100 -0.030 0.000 0.948 260 P CB 0.085 31.775 31.700 -0.015 0.000 1.943 261 L N 1.160 122.363 121.223 -0.035 0.000 2.380 261 L HA 0.093 4.433 4.340 0.001 0.000 0.273 261 L C 1.518 178.369 176.870 -0.031 0.000 1.138 261 L CA 0.724 55.540 54.840 -0.040 0.000 0.832 261 L CB 0.504 42.534 42.059 -0.048 0.000 1.124 261 L HN 0.092 nan 8.230 nan 0.000 0.454 262 Q N 1.040 120.820 119.800 -0.032 0.000 2.282 262 Q HA 0.147 4.488 4.340 0.001 0.000 0.206 262 Q C -0.715 175.280 176.000 -0.008 0.000 0.878 262 Q CA -0.176 55.618 55.803 -0.014 0.000 0.944 262 Q CB 0.584 29.319 28.738 -0.006 0.000 1.100 262 Q HN 0.625 nan 8.270 nan 0.000 0.509 263 D N 0.937 121.304 120.400 -0.055 0.000 2.256 263 D HA 0.303 4.944 4.640 0.001 0.000 0.250 263 D C -0.420 175.888 176.300 0.014 0.000 1.093 263 D CA -0.014 53.950 54.000 -0.060 0.000 0.882 263 D CB 1.267 41.795 40.800 -0.453 0.000 1.185 263 D HN 0.137 nan 8.370 nan 0.000 0.437 264 A N 2.563 125.482 122.820 0.165 0.000 2.340 264 A HA 0.555 4.876 4.320 0.001 0.000 0.268 264 A C -0.104 177.578 177.584 0.163 0.000 1.100 264 A CA -0.340 51.776 52.037 0.131 0.000 0.803 264 A CB 0.335 19.402 19.000 0.112 0.000 1.043 264 A HN 0.574 nan 8.150 nan 0.000 0.488 265 L N 1.565 122.845 121.223 0.095 0.000 2.313 265 L HA 0.487 4.828 4.340 0.001 0.000 0.268 265 L C -2.013 174.901 176.870 0.073 0.000 1.010 265 L CA -2.151 52.745 54.840 0.093 0.000 0.814 265 L CB 1.334 43.428 42.059 0.059 0.000 1.304 265 L HN 0.476 nan 8.230 nan 0.000 0.441 266 P HA 0.121 nan 4.420 nan 0.000 0.271 266 P C -1.327 175.990 177.300 0.028 0.000 1.233 266 P CA -0.218 62.916 63.100 0.056 0.000 0.789 266 P CB 0.283 32.028 31.700 0.074 0.000 0.951 267 N N 0.702 119.406 118.700 0.008 0.000 2.904 267 N HA 0.261 5.002 4.740 0.001 0.000 0.257 267 N C -2.603 172.874 175.510 -0.055 0.000 1.363 267 N CA -1.245 51.784 53.050 -0.035 0.000 0.856 267 N CB 0.153 38.605 38.487 -0.058 0.000 1.166 267 N HN 0.285 nan 8.380 nan 0.000 0.499 268 P HA -0.013 nan 4.420 nan 0.000 0.262 268 P C -0.422 176.812 177.300 -0.110 0.000 1.182 268 P CA 0.200 63.258 63.100 -0.069 0.000 0.761 268 P CB 0.478 32.153 31.700 -0.043 0.000 0.795 269 T N 4.814 119.297 114.554 -0.118 0.000 2.794 269 T HA 0.243 4.594 4.350 0.001 0.000 0.296 269 T C 0.572 175.142 174.700 -0.216 0.000 0.949 269 T CA -0.228 61.728 62.100 -0.239 0.000 1.101 269 T CB -0.025 68.640 68.868 -0.338 0.000 0.905 269 T HN 0.126 nan 8.240 nan 0.000 0.516 270 I N 3.846 124.300 120.570 -0.194 0.000 2.395 270 I HA 0.320 4.490 4.170 0.001 0.000 0.289 270 I C -0.095 175.908 176.117 -0.191 0.000 1.023 270 I CA -1.130 60.141 61.300 -0.049 0.000 1.350 270 I CB -0.245 37.818 38.000 0.104 0.000 1.409 270 I HN 0.593 nan 8.210 nan 0.000 0.507 271 Y N 3.961 124.271 120.300 0.017 0.000 2.509 271 Y HA 0.487 5.038 4.550 0.001 0.000 0.341 271 Y C 0.179 176.099 175.900 0.033 0.000 1.038 271 Y CA -1.016 57.083 58.100 -0.000 0.000 1.089 271 Y CB 1.840 40.268 38.460 -0.053 0.000 1.241 271 Y HN 0.172 nan 8.280 nan 0.000 0.468 272 V N 4.863 124.889 119.914 0.187 0.000 2.389 272 V HA 0.209 4.329 4.120 0.001 0.000 0.264 272 V C -0.222 175.958 176.094 0.144 0.000 1.049 272 V CA -0.391 61.992 62.300 0.139 0.000 0.932 272 V CB 0.010 31.840 31.823 0.010 0.000 1.011 272 V HN 0.488 nan 8.190 nan 0.000 0.475 273 L N 6.917 128.240 121.223 0.166 0.000 2.322 273 L HA 0.718 5.059 4.340 0.001 0.000 0.281 273 L C 0.003 176.968 176.870 0.158 0.000 1.014 273 L CA -0.608 54.296 54.840 0.107 0.000 0.815 273 L CB 1.722 43.816 42.059 0.059 0.000 1.247 273 L HN 0.589 nan 8.230 nan 0.000 0.421 274 R N 1.690 122.263 120.500 0.122 0.000 2.668 274 R HA 0.386 4.727 4.340 0.001 0.000 0.272 274 R C -0.881 175.492 176.300 0.121 0.000 1.019 274 R CA -1.060 55.126 56.100 0.143 0.000 0.894 274 R CB 2.630 33.014 30.300 0.140 0.000 1.228 274 R HN 0.505 nan 8.270 nan 0.000 0.460 275 R N 1.690 122.258 120.500 0.113 0.000 2.446 275 R HA -0.065 4.276 4.340 0.001 0.000 0.314 275 R C 0.790 177.155 176.300 0.108 0.000 1.003 275 R CA 0.278 56.439 56.100 0.102 0.000 1.018 275 R CB 0.177 30.522 30.300 0.075 0.000 0.945 275 R HN 0.700 nan 8.270 nan 0.000 0.419 276 H N 3.398 122.484 119.070 0.027 0.000 2.387 276 H HA -0.141 4.416 4.556 0.001 0.000 0.299 276 H C 1.052 176.391 175.328 0.019 0.000 1.090 276 H CA 2.317 58.375 56.048 0.018 0.000 1.332 276 H CB 0.247 30.013 29.762 0.006 0.000 1.386 276 H HN 0.819 nan 8.280 nan 0.000 0.516 277 D N 0.090 120.402 120.400 -0.148 0.000 2.352 277 D HA -0.045 4.596 4.640 0.001 0.000 0.232 277 D C -0.008 176.225 176.300 -0.111 0.000 1.055 277 D CA 0.030 53.916 54.000 -0.190 0.000 0.891 277 D CB -0.547 40.206 40.800 -0.078 0.000 0.897 277 D HN 0.359 nan 8.370 nan 0.000 0.529 278 L N 1.853 123.035 121.223 -0.068 0.000 2.264 278 L HA 0.345 4.686 4.340 0.001 0.000 0.289 278 L C -2.108 174.745 176.870 -0.029 0.000 1.044 278 L CA -1.979 52.845 54.840 -0.026 0.000 0.807 278 L CB 1.089 43.157 42.059 0.015 0.000 1.192 278 L HN -0.185 nan 8.230 nan 0.000 0.425 279 P HA 0.015 nan 4.420 nan 0.000 0.271 279 P C -0.295 177.013 177.300 0.013 0.000 1.226 279 P CA -0.081 63.009 63.100 -0.016 0.000 0.765 279 P CB 1.487 33.179 31.700 -0.014 0.000 0.835 280 V N 4.944 124.869 119.914 0.018 0.000 2.508 280 V HA 0.118 4.239 4.120 0.001 0.000 0.281 280 V C 0.809 176.930 176.094 0.045 0.000 1.041 280 V CA 0.042 62.365 62.300 0.039 0.000 1.016 280 V CB 0.401 32.235 31.823 0.019 0.000 0.984 280 V HN 0.854 nan 8.190 nan 0.000 0.478 281 T N 5.615 120.209 114.554 0.067 0.000 2.932 281 T HA 0.213 4.564 4.350 0.001 0.000 0.312 281 T C -1.591 173.163 174.700 0.091 0.000 1.071 281 T CA -0.831 61.313 62.100 0.074 0.000 1.128 281 T CB 0.868 69.791 68.868 0.092 0.000 0.984 281 T HN 0.592 nan 8.240 nan 0.000 0.549 282 P HA -0.086 nan 4.420 nan 0.000 0.217 282 P C 1.609 179.051 177.300 0.237 0.000 1.148 282 P CA 1.542 64.767 63.100 0.209 0.000 0.828 282 P CB -0.243 31.620 31.700 0.273 0.000 0.783 283 A N -0.089 122.879 122.820 0.247 0.000 1.873 283 A HA -0.057 4.264 4.320 0.001 0.000 0.215 283 A C 2.334 179.960 177.584 0.070 0.000 1.186 283 A CA 1.977 54.068 52.037 0.089 0.000 0.616 283 A CB -1.548 17.580 19.000 0.213 0.000 0.823 283 A HN 0.191 nan 8.150 nan 0.000 0.442 284 A N -0.042 122.833 122.820 0.093 0.000 1.902 284 A HA 0.157 4.478 4.320 0.001 0.000 0.217 284 A C 2.509 180.059 177.584 -0.057 0.000 1.181 284 A CA 2.101 54.186 52.037 0.079 0.000 0.623 284 A CB -1.061 18.049 19.000 0.182 0.000 0.818 284 A HN 1.067 nan 8.150 nan 0.000 0.443 285 A N -0.355 122.445 122.820 -0.034 0.000 1.883 285 A HA 0.043 4.364 4.320 0.001 0.000 0.217 285 A C 2.457 180.003 177.584 -0.064 0.000 1.186 285 A CA 2.111 54.104 52.037 -0.072 0.000 0.624 285 A CB -1.524 17.470 19.000 -0.011 0.000 0.822 285 A HN 0.811 nan 8.150 nan 0.000 0.444 286 G N -0.436 108.362 108.800 -0.004 0.000 2.442 286 G HA2 -0.180 3.781 3.960 0.001 0.000 0.219 286 G HA3 -0.180 3.781 3.960 0.001 0.000 0.219 286 G C 1.479 176.559 174.900 0.300 0.000 1.141 286 G CA 1.344 46.510 45.100 0.110 0.000 0.763 286 G HN 0.522 nan 8.290 nan 0.000 0.554 287 L N 0.531 121.831 121.223 0.128 0.000 2.131 287 L HA 0.247 4.588 4.340 0.001 0.000 0.206 287 L C 2.624 179.440 176.870 -0.091 0.000 1.087 287 L CA 1.065 55.872 54.840 -0.054 0.000 0.767 287 L CB -0.358 41.311 42.059 -0.650 0.000 0.917 287 L HN 0.256 nan 8.230 nan 0.000 0.441 288 I N -0.717 119.682 120.570 -0.285 0.000 2.226 288 I HA -0.303 3.868 4.170 0.001 0.000 0.245 288 I C 2.668 178.686 176.117 -0.164 0.000 1.100 288 I CA 1.162 62.239 61.300 -0.373 0.000 1.374 288 I CB -0.359 37.306 38.000 -0.559 0.000 1.057 288 I HN 0.261 nan 8.210 nan 0.000 0.413 289 R N 0.358 120.776 120.500 -0.137 0.000 2.112 289 R HA -0.244 4.097 4.340 0.001 0.000 0.242 289 R C 2.172 178.399 176.300 -0.123 0.000 1.137 289 R CA 2.490 58.486 56.100 -0.173 0.000 0.944 289 R CB -0.404 29.739 30.300 -0.263 0.000 0.857 289 R HN 0.354 nan 8.270 nan 0.000 0.435 290 W N 0.044 121.365 121.300 0.036 0.000 2.381 290 W HA -0.055 4.606 4.660 0.001 0.000 0.301 290 W C 1.996 178.584 176.519 0.116 0.000 1.205 290 W CA 0.506 57.909 57.345 0.097 0.000 1.285 290 W CB -0.125 29.451 29.460 0.194 0.000 1.133 290 W HN 0.108 nan 8.180 nan 0.000 0.521 291 I N -0.043 120.687 120.570 0.267 0.000 2.226 291 I HA -0.353 3.817 4.170 0.001 0.000 0.245 291 I C 2.623 178.805 176.117 0.108 0.000 1.100 291 I CA 1.148 62.544 61.300 0.160 0.000 1.374 291 I CB -0.795 37.227 38.000 0.037 0.000 1.057 291 I HN 0.005 nan 8.210 nan 0.000 0.413 292 Q N 0.042 119.870 119.800 0.046 0.000 2.077 292 Q HA -0.304 4.037 4.340 0.001 0.000 0.206 292 Q C 2.239 178.258 176.000 0.032 0.000 0.989 292 Q CA 2.253 58.066 55.803 0.016 0.000 0.853 292 Q CB -0.696 28.026 28.738 -0.028 0.000 0.907 292 Q HN 0.629 nan 8.270 nan 0.000 0.418 293 H N 0.166 119.205 119.070 -0.051 0.000 2.290 293 H HA -0.134 4.422 4.556 0.001 0.000 0.298 293 H C 1.882 177.161 175.328 -0.082 0.000 1.087 293 H CA 2.085 58.066 56.048 -0.112 0.000 1.291 293 H CB -0.105 29.533 29.762 -0.207 0.000 1.369 293 H HN 0.304 nan 8.280 nan 0.000 0.492 294 H N -0.417 118.658 119.070 0.009 0.000 2.457 294 H HA 0.107 4.664 4.556 0.001 0.000 0.294 294 H C 2.103 177.367 175.328 -0.106 0.000 1.064 294 H CA 0.940 56.944 56.048 -0.075 0.000 1.330 294 H CB -0.518 29.284 29.762 0.067 0.000 1.395 294 H HN 0.568 nan 8.280 nan 0.000 0.541 295 A N 0.745 123.576 122.820 0.017 0.000 2.259 295 A HA 0.113 4.434 4.320 0.001 0.000 0.212 295 A C 0.813 178.378 177.584 -0.031 0.000 1.178 295 A CA 0.291 52.292 52.037 -0.061 0.000 0.734 295 A CB -0.669 18.312 19.000 -0.031 0.000 0.774 295 A HN 0.418 nan 8.150 nan 0.000 0.481 296 L N 0.000 121.183 121.223 -0.067 0.000 2.949 296 L HA 0.000 4.341 4.340 0.001 0.000 0.249 296 L CA 0.000 54.798 54.840 -0.070 0.000 0.813 296 L CB 0.000 42.050 42.059 -0.016 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502