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 1pgr_1_H DATA FIRST_RESID 3 DATA SEQUENCE YPPASPSNLS cLMHLTTNSL VcQWEPGPET XXXTSFILKS FRSRADcQYQ DATA SEQUENCE GDTIPDcVAK KRQNNcSIPR KNLLLYQYMA IWVQAENMLG SSESPKLcLD DATA SEQUENCE PMDVXKLEPP MLQALDIXXX XXXXQPGcLW LSWKPWKPSE YMEQEcELRY DATA SEQUENCE QPQLKGANWT LVFHLPSSKD QFELcGLHQA PVYTLQMRcI RSSLPGFWSP DATA SEQUENCE WSPGLQLRPT M 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 3 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 175.902 175.900 0.003 0.000 1.272 3 Y CA 0.000 58.105 58.100 0.008 0.000 1.940 3 Y CB 0.000 38.468 38.460 0.013 0.000 1.050 4 P HA -0.018 nan 4.420 nan 0.000 0.261 4 P C -2.478 174.864 177.300 0.071 0.000 1.173 4 P CA -0.152 62.991 63.100 0.072 0.000 0.760 4 P CB -0.270 31.469 31.700 0.066 0.000 0.783 5 P HA 0.178 nan 4.420 nan 0.000 0.279 5 P C -0.880 176.443 177.300 0.038 0.000 1.239 5 P CA -0.237 62.877 63.100 0.023 0.000 0.789 5 P CB 0.926 32.578 31.700 -0.080 0.000 0.933 6 A N 3.046 125.915 122.820 0.082 0.000 2.316 6 A HA 0.358 4.678 4.320 -0.000 0.000 0.284 6 A C 0.442 178.085 177.584 0.098 0.000 1.115 6 A CA -0.360 51.727 52.037 0.083 0.000 0.812 6 A CB -0.185 18.873 19.000 0.097 0.000 1.064 6 A HN 0.522 nan 8.150 nan 0.000 0.489 7 S N 3.362 119.109 115.700 0.078 0.000 2.596 7 S HA 0.195 4.665 4.470 -0.000 0.000 0.298 7 S C -2.147 172.538 174.600 0.142 0.000 1.255 7 S CA -0.237 58.015 58.200 0.087 0.000 1.083 7 S CB -0.318 62.921 63.200 0.064 0.000 0.837 7 S HN 0.565 nan 8.310 nan 0.000 0.499 8 P HA 0.192 nan 4.420 nan 0.000 0.270 8 P C -0.424 177.000 177.300 0.207 0.000 1.223 8 P CA -0.266 62.994 63.100 0.267 0.000 0.785 8 P CB 0.609 32.476 31.700 0.278 0.000 0.923 9 S N 0.129 115.963 115.700 0.222 0.000 2.685 9 S HA 0.499 4.969 4.470 -0.000 0.000 0.282 9 S C -0.331 174.364 174.600 0.159 0.000 1.159 9 S CA -0.771 57.527 58.200 0.164 0.000 0.833 9 S CB 0.840 64.110 63.200 0.117 0.000 1.151 9 S HN 0.404 nan 8.310 nan 0.000 0.485 10 N N -0.434 118.335 118.700 0.116 0.000 2.725 10 N HA -0.164 4.576 4.740 -0.000 0.000 0.251 10 N C -0.718 174.858 175.510 0.110 0.000 1.031 10 N CA 0.455 53.558 53.050 0.089 0.000 0.720 10 N CB -1.501 37.019 38.487 0.054 0.000 0.930 10 N HN 0.858 nan 8.380 nan 0.000 0.543 11 L N 0.725 122.040 121.223 0.154 0.000 2.410 11 L HA 0.437 4.777 4.340 -0.000 0.000 0.273 11 L C 0.361 177.306 176.870 0.125 0.000 1.144 11 L CA 0.081 55.035 54.840 0.190 0.000 0.863 11 L CB 0.725 42.916 42.059 0.220 0.000 1.140 11 L HN 0.342 nan 8.230 nan 0.000 0.463 12 S N 4.193 119.951 115.700 0.098 0.000 2.599 12 S HA 0.858 5.328 4.470 -0.000 0.000 0.294 12 S C -0.872 173.773 174.600 0.074 0.000 1.094 12 S CA -0.800 57.438 58.200 0.063 0.000 0.931 12 S CB 1.470 64.671 63.200 0.002 0.000 1.093 12 S HN 0.758 nan 8.310 nan 0.000 0.488 13 c N 1.963 120.611 118.600 0.080 0.000 2.609 13 c HA 0.725 5.295 4.570 -0.000 0.000 0.313 13 c C -0.835 173.318 174.090 0.105 0.000 1.175 13 c CA -0.737 55.648 56.329 0.093 0.000 1.434 13 c CB 0.758 43.324 42.510 0.092 0.000 2.005 13 c HN 0.887 nan 8.230 nan 0.000 0.471 14 L N 2.672 123.971 121.223 0.126 0.000 2.408 14 L HA 0.523 4.863 4.340 -0.000 0.000 0.268 14 L C -0.625 176.345 176.870 0.167 0.000 0.986 14 L CA -0.586 54.322 54.840 0.114 0.000 0.820 14 L CB 1.944 44.014 42.059 0.018 0.000 1.303 14 L HN 0.608 nan 8.230 nan 0.000 0.411 15 M N 3.749 123.400 119.600 0.085 0.000 2.135 15 M HA 0.232 4.712 4.480 -0.000 0.000 0.345 15 M C -0.535 175.810 176.300 0.074 0.000 1.340 15 M CA 0.167 55.527 55.300 0.099 0.000 1.162 15 M CB -0.145 32.482 32.600 0.045 0.000 1.570 15 M HN 0.264 nan 8.290 nan 0.000 0.454 16 H N 6.707 125.824 119.070 0.079 0.000 2.761 16 H HA 0.186 4.742 4.556 -0.000 0.000 0.284 16 H C 0.751 176.152 175.328 0.121 0.000 1.105 16 H CA -0.164 55.953 56.048 0.115 0.000 1.352 16 H CB 0.868 30.680 29.762 0.083 0.000 1.423 16 H HN 0.779 nan 8.280 nan 0.000 0.464 17 L N 1.905 123.263 121.223 0.225 0.000 2.201 17 L HA -0.140 4.200 4.340 -0.000 0.000 0.212 17 L C 2.159 179.095 176.870 0.111 0.000 1.105 17 L CA 0.837 55.764 54.840 0.144 0.000 0.775 17 L CB -0.316 41.803 42.059 0.100 0.000 0.913 17 L HN 0.545 nan 8.230 nan 0.000 0.440 18 T N -0.821 113.851 114.554 0.196 0.000 2.674 18 T HA -0.168 4.182 4.350 -0.000 0.000 0.265 18 T C 1.816 176.581 174.700 0.109 0.000 1.039 18 T CA 2.134 64.331 62.100 0.161 0.000 1.150 18 T CB -0.302 68.713 68.868 0.245 0.000 0.864 18 T HN 0.519 nan 8.240 nan 0.000 0.427 19 T N -0.837 113.794 114.554 0.128 0.000 3.081 19 T HA 0.177 4.527 4.350 -0.000 0.000 0.250 19 T C 0.706 175.442 174.700 0.060 0.000 1.100 19 T CA 0.100 62.244 62.100 0.073 0.000 1.038 19 T CB -0.560 68.335 68.868 0.045 0.000 0.962 19 T HN 0.539 nan 8.240 nan 0.000 0.516 20 N N 1.355 120.103 118.700 0.080 0.000 2.714 20 N HA -0.187 4.553 4.740 -0.000 0.000 0.253 20 N C -0.989 174.550 175.510 0.047 0.000 1.024 20 N CA 0.408 53.490 53.050 0.053 0.000 0.726 20 N CB -0.977 37.522 38.487 0.020 0.000 0.908 20 N HN 0.788 nan 8.380 nan 0.000 0.542 21 S N -0.375 115.371 115.700 0.077 0.000 2.537 21 S HA 0.446 4.916 4.470 -0.000 0.000 0.270 21 S C -0.667 173.986 174.600 0.089 0.000 1.142 21 S CA -1.056 57.176 58.200 0.053 0.000 0.870 21 S CB 2.119 65.330 63.200 0.019 0.000 1.112 21 S HN 0.244 nan 8.310 nan 0.000 0.466 22 L N 2.922 124.182 121.223 0.061 0.000 2.407 22 L HA 0.503 4.843 4.340 -0.000 0.000 0.282 22 L C -0.938 175.974 176.870 0.070 0.000 1.110 22 L CA 0.007 54.894 54.840 0.079 0.000 0.863 22 L CB 0.199 42.280 42.059 0.037 0.000 1.207 22 L HN 0.635 nan 8.230 nan 0.000 0.454 23 V N 5.513 125.494 119.914 0.112 0.000 2.364 23 V HA 0.322 4.442 4.120 -0.000 0.000 0.272 23 V C 0.064 176.196 176.094 0.062 0.000 1.036 23 V CA -0.465 61.845 62.300 0.017 0.000 0.880 23 V CB 0.876 32.579 31.823 -0.200 0.000 0.991 23 V HN 0.866 nan 8.190 nan 0.000 0.460 24 c N 5.152 123.788 118.600 0.060 0.000 2.454 24 c HA 0.829 5.399 4.570 -0.000 0.000 0.336 24 c C -0.062 174.061 174.090 0.056 0.000 1.189 24 c CA -0.748 55.640 56.329 0.099 0.000 1.877 24 c CB 1.273 43.880 42.510 0.160 0.000 2.348 24 c HN 0.981 nan 8.230 nan 0.000 0.508 25 Q N 0.996 120.814 119.800 0.030 0.000 2.377 25 Q HA 0.735 5.075 4.340 -0.000 0.000 0.279 25 Q C -1.582 174.399 176.000 -0.032 0.000 1.049 25 Q CA -0.621 55.050 55.803 -0.220 0.000 0.825 25 Q CB 1.702 30.280 28.738 -0.266 0.000 1.401 25 Q HN 0.885 nan 8.270 nan 0.000 0.404 26 W N -0.223 121.042 121.300 -0.060 0.000 3.032 26 W HA 0.720 5.380 4.660 -0.000 0.000 0.341 26 W C -1.019 175.452 176.519 -0.080 0.000 1.202 26 W CA -1.025 56.295 57.345 -0.042 0.000 1.132 26 W CB 1.021 30.473 29.460 -0.012 0.000 1.465 26 W HN 0.675 nan 8.180 nan 0.000 0.576 27 E N 3.129 123.432 120.200 0.171 0.000 2.081 27 E HA 0.348 4.698 4.350 -0.000 0.000 0.276 27 E C -1.545 175.202 176.600 0.245 0.000 0.950 27 E CA -2.713 53.735 56.400 0.080 0.000 0.776 27 E CB 1.528 31.273 29.700 0.076 0.000 1.094 27 E HN 0.208 nan 8.360 nan 0.000 0.402 28 P HA -0.038 nan 4.420 nan 0.000 0.225 28 P C 0.559 178.023 177.300 0.273 0.000 1.148 28 P CA 1.250 64.481 63.100 0.219 0.000 0.779 28 P CB 0.018 31.704 31.700 -0.024 0.000 0.780 29 G N 0.706 109.608 108.800 0.171 0.000 2.796 29 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.226 29 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.226 29 G C -2.600 172.379 174.900 0.131 0.000 1.381 29 G CA -0.674 44.513 45.100 0.144 0.000 0.867 29 G HN 0.121 nan 8.290 nan 0.000 0.552 30 P HA 0.253 nan 4.420 nan 0.000 0.253 30 P C 0.346 177.718 177.300 0.120 0.000 1.159 30 P CA 1.009 64.165 63.100 0.094 0.000 0.779 30 P CB 0.400 32.147 31.700 0.078 0.000 0.745 31 E N 3.508 123.776 120.200 0.113 0.000 2.481 31 E HA 0.103 4.453 4.350 -0.000 0.000 0.263 31 E C 0.112 176.800 176.600 0.147 0.000 0.992 31 E CA 0.139 56.617 56.400 0.131 0.000 0.938 31 E CB 0.314 30.077 29.700 0.104 0.000 0.933 31 E HN 0.480 nan 8.360 nan 0.000 0.453 37 S N 0.751 116.396 115.700 -0.092 0.000 2.552 37 S HA 0.774 5.244 4.470 -0.000 0.000 0.272 37 S C -2.013 172.489 174.600 -0.163 0.000 1.150 37 S CA -0.859 57.353 58.200 0.021 0.000 0.849 37 S CB 1.018 64.215 63.200 -0.005 0.000 1.113 37 S HN 0.594 nan 8.310 nan 0.000 0.458 38 F N 1.037 120.968 119.950 -0.032 0.000 2.507 38 F HA 0.669 5.196 4.527 -0.000 0.000 0.325 38 F C -0.208 175.462 175.800 -0.216 0.000 1.116 38 F CA -0.808 57.075 58.000 -0.194 0.000 0.930 38 F CB 1.945 40.766 39.000 -0.298 0.000 1.146 38 F HN 0.513 nan 8.300 nan 0.000 0.447 39 I N 4.803 125.284 120.570 -0.148 0.000 2.439 39 I HA 0.225 4.395 4.170 -0.000 0.000 0.285 39 I C -1.094 174.862 176.117 -0.268 0.000 1.021 39 I CA -0.981 60.227 61.300 -0.153 0.000 1.091 39 I CB 1.824 39.753 38.000 -0.118 0.000 1.242 39 I HN 0.340 nan 8.210 nan 0.000 0.439 40 L N 8.473 129.552 121.223 -0.241 0.000 2.369 40 L HA 0.311 4.651 4.340 -0.000 0.000 0.279 40 L C -0.505 176.152 176.870 -0.354 0.000 1.108 40 L CA 0.538 55.214 54.840 -0.273 0.000 0.852 40 L CB -0.144 41.867 42.059 -0.081 0.000 1.169 40 L HN 0.458 nan 8.230 nan 0.000 0.452 41 K N 3.988 123.994 120.400 -0.656 0.000 2.316 41 K HA 0.766 5.086 4.320 -0.000 0.000 0.251 41 K C -0.792 175.076 176.600 -1.220 0.000 0.934 41 K CA -0.658 55.104 56.287 -0.876 0.000 0.802 41 K CB 1.911 33.816 32.500 -0.992 0.000 1.171 41 K HN 0.766 nan 8.250 nan 0.000 0.426 42 S N 0.938 116.199 115.700 -0.732 0.000 2.671 42 S HA 0.788 5.258 4.470 -0.000 0.000 0.277 42 S C -1.214 173.359 174.600 -0.046 0.000 1.165 42 S CA -1.053 56.863 58.200 -0.473 0.000 0.822 42 S CB 1.035 64.091 63.200 -0.240 0.000 1.150 42 S HN 0.580 nan 8.310 nan 0.000 0.479 43 F N -1.371 118.626 119.950 0.078 0.000 2.615 43 F HA 0.696 5.223 4.527 -0.000 0.000 0.312 43 F C -0.588 175.286 175.800 0.124 0.000 1.119 43 F CA -1.225 56.852 58.000 0.129 0.000 0.979 43 F CB 1.020 40.154 39.000 0.223 0.000 1.266 43 F HN 0.677 nan 8.300 nan 0.000 0.444 44 R N 2.037 122.758 120.500 0.368 0.000 2.756 44 R HA 0.521 4.861 4.340 -0.000 0.000 0.264 44 R C -0.088 176.467 176.300 0.425 0.000 1.026 44 R CA 0.486 56.739 56.100 0.254 0.000 1.121 44 R CB 0.839 31.238 30.300 0.164 0.000 0.999 44 R HN 0.914 nan 8.270 nan 0.000 0.449 45 S N -0.280 115.575 115.700 0.259 0.000 2.703 45 S HA 0.518 4.988 4.470 -0.000 0.000 0.273 45 S C -1.556 173.094 174.600 0.084 0.000 1.178 45 S CA -0.906 57.476 58.200 0.304 0.000 0.838 45 S CB 1.327 64.793 63.200 0.443 0.000 1.178 45 S HN 0.550 nan 8.310 nan 0.000 0.494 46 R N 0.623 121.149 120.500 0.044 0.000 2.944 46 R HA 0.871 5.211 4.340 -0.000 0.000 0.233 46 R C -0.162 176.190 176.300 0.087 0.000 1.346 46 R CA 0.071 56.149 56.100 -0.037 0.000 1.082 46 R CB 0.685 30.815 30.300 -0.284 0.000 1.434 46 R HN 0.965 nan 8.270 nan 0.000 0.510 47 A N 1.182 124.002 122.820 0.000 0.000 2.586 47 A HA 0.118 4.438 4.320 -0.000 0.000 0.231 47 A C -0.394 177.075 177.584 -0.193 0.000 1.055 47 A CA 1.014 52.851 52.037 -0.333 0.000 0.756 47 A CB -0.431 18.324 19.000 -0.407 0.000 0.988 47 A HN 0.870 nan 8.150 nan 0.000 0.509 48 D N -1.329 118.893 120.400 -0.296 0.000 2.978 48 D HA -0.208 4.432 4.640 -0.000 0.000 0.205 48 D C 0.540 176.830 176.300 -0.016 0.000 1.093 48 D CA 1.377 55.302 54.000 -0.125 0.000 1.006 48 D CB -2.422 38.337 40.800 -0.069 0.000 1.116 48 D HN 1.215 nan 8.370 nan 0.000 0.419 49 c N -0.568 118.050 118.600 0.030 0.000 4.274 49 c HA -0.273 4.297 4.570 -0.000 0.000 0.297 49 c C 2.027 176.255 174.090 0.230 0.000 1.446 49 c CA 1.242 57.650 56.329 0.132 0.000 2.016 49 c CB -2.556 39.975 42.510 0.035 0.000 1.273 49 c HN 0.580 nan 8.230 nan 0.000 0.782 50 Q N -1.890 118.026 119.800 0.194 0.000 2.137 50 Q HA 0.004 4.344 4.340 -0.000 0.000 0.198 50 Q C 0.812 176.945 176.000 0.222 0.000 0.960 50 Q CA 0.852 56.756 55.803 0.168 0.000 0.847 50 Q CB 0.159 28.956 28.738 0.098 0.000 0.915 50 Q HN 0.836 nan 8.270 nan 0.000 0.448 51 Y N 1.901 122.287 120.300 0.143 0.000 2.569 51 Y HA -0.040 4.510 4.550 -0.000 0.000 0.332 51 Y C 0.308 176.302 175.900 0.156 0.000 1.120 51 Y CA -0.152 58.022 58.100 0.123 0.000 1.416 51 Y CB 0.487 39.028 38.460 0.135 0.000 1.210 51 Y HN 0.002 nan 8.280 nan 0.000 0.528 52 Q N 5.064 124.912 119.800 0.081 0.000 2.844 52 Q HA 0.282 4.622 4.340 -0.000 0.000 0.235 52 Q C 0.202 176.122 176.000 -0.134 0.000 1.336 52 Q CA -0.221 55.383 55.803 -0.331 0.000 1.026 52 Q CB -0.027 28.474 28.738 -0.396 0.000 1.513 52 Q HN 0.805 nan 8.270 nan 0.000 0.577 53 G N 1.937 110.823 108.800 0.144 0.000 2.486 53 G HA2 0.098 4.058 3.960 -0.000 0.000 0.272 53 G HA3 0.098 4.058 3.960 -0.000 0.000 0.272 53 G C -0.633 174.351 174.900 0.140 0.000 1.426 53 G CA -0.703 44.526 45.100 0.215 0.000 1.058 53 G HN 0.653 nan 8.290 nan 0.000 0.531 54 D N -0.774 119.719 120.400 0.154 0.000 2.400 54 D HA 0.319 4.959 4.640 -0.000 0.000 0.238 54 D C 0.238 176.639 176.300 0.167 0.000 1.157 54 D CA 0.706 54.779 54.000 0.121 0.000 0.889 54 D CB 0.494 41.349 40.800 0.092 0.000 1.199 54 D HN 0.107 nan 8.370 nan 0.000 0.436 55 T N 1.917 116.545 114.554 0.122 0.000 2.727 55 T HA 0.226 4.576 4.350 -0.000 0.000 0.295 55 T C 0.487 175.239 174.700 0.085 0.000 0.915 55 T CA -0.393 61.787 62.100 0.132 0.000 1.066 55 T CB -0.148 68.776 68.868 0.094 0.000 0.891 55 T HN 0.192 nan 8.240 nan 0.000 0.516 56 I N 6.475 127.093 120.570 0.081 0.000 2.533 56 I HA 0.143 4.313 4.170 -0.000 0.000 0.284 56 I C -1.789 174.326 176.117 -0.003 0.000 1.109 56 I CA -2.104 59.212 61.300 0.028 0.000 1.412 56 I CB 0.422 38.425 38.000 0.004 0.000 1.396 56 I HN 0.317 nan 8.210 nan 0.000 0.543 57 P HA -0.066 nan 4.420 nan 0.000 0.263 57 P C -0.902 176.375 177.300 -0.037 0.000 1.175 57 P CA 0.097 63.190 63.100 -0.012 0.000 0.761 57 P CB 0.273 31.970 31.700 -0.006 0.000 0.794 58 D N 1.514 121.887 120.400 -0.044 0.000 2.458 58 D HA 0.019 4.659 4.640 -0.000 0.000 0.243 58 D C -0.096 176.174 176.300 -0.050 0.000 1.146 58 D CA 0.228 54.186 54.000 -0.070 0.000 0.877 58 D CB 0.097 40.858 40.800 -0.065 0.000 1.176 58 D HN 0.242 nan 8.370 nan 0.000 0.461 59 c N 4.456 123.020 118.600 -0.060 0.000 2.264 59 c HA 0.532 5.102 4.570 -0.000 0.000 0.324 59 c C -0.161 173.926 174.090 -0.006 0.000 1.267 59 c CA -0.697 55.620 56.329 -0.020 0.000 1.618 59 c CB -0.837 41.669 42.510 -0.007 0.000 2.278 59 c HN 0.412 nan 8.230 nan 0.000 0.499 60 V N 5.482 125.407 119.914 0.018 0.000 2.383 60 V HA 0.774 4.894 4.120 -0.000 0.000 0.275 60 V C 0.626 176.782 176.094 0.103 0.000 1.036 60 V CA -0.314 62.011 62.300 0.043 0.000 0.889 60 V CB 0.580 32.421 31.823 0.029 0.000 0.985 60 V HN 1.207 nan 8.190 nan 0.000 0.459 61 A N 4.237 127.172 122.820 0.191 0.000 2.520 61 A HA 0.584 4.904 4.320 -0.000 0.000 0.235 61 A C 0.857 178.550 177.584 0.181 0.000 1.065 61 A CA 0.494 52.702 52.037 0.284 0.000 0.764 61 A CB -0.214 19.142 19.000 0.593 0.000 1.002 61 A HN 1.789 nan 8.150 nan 0.000 0.502 62 K N 1.639 122.110 120.400 0.119 0.000 2.136 62 K HA 0.254 4.574 4.320 -0.000 0.000 0.237 62 K C 1.193 177.847 176.600 0.090 0.000 1.048 62 K CA 0.581 56.914 56.287 0.077 0.000 0.880 62 K CB -0.087 32.435 32.500 0.036 0.000 1.105 62 K HN 0.751 nan 8.250 nan 0.000 0.507 63 K N 0.035 120.474 120.400 0.065 0.000 1.974 63 K HA -0.209 4.111 4.320 -0.000 0.000 0.232 63 K C 2.097 178.736 176.600 0.065 0.000 1.027 63 K CA 2.679 59.005 56.287 0.065 0.000 1.049 63 K CB -0.938 31.586 32.500 0.040 0.000 0.732 63 K HN 0.731 nan 8.250 nan 0.000 0.452 64 R N 2.256 122.772 120.500 0.027 0.000 2.480 64 R HA 0.078 4.418 4.340 -0.000 0.000 0.277 64 R C 0.542 176.816 176.300 -0.044 0.000 1.008 64 R CA 0.210 56.312 56.100 0.004 0.000 1.090 64 R CB -0.551 29.747 30.300 -0.003 0.000 1.234 64 R HN 0.257 nan 8.270 nan 0.000 0.549 65 Q N 0.359 120.133 119.800 -0.044 0.000 2.360 65 Q HA 0.227 4.567 4.340 -0.000 0.000 0.254 65 Q C -0.906 174.951 176.000 -0.239 0.000 0.975 65 Q CA -0.312 55.417 55.803 -0.122 0.000 0.912 65 Q CB 1.209 29.898 28.738 -0.082 0.000 1.212 65 Q HN 0.559 nan 8.270 nan 0.000 0.452 66 N N 3.012 121.439 118.700 -0.454 0.000 2.843 66 N HA 0.006 4.746 4.740 -0.000 0.000 0.284 66 N C -0.901 173.606 175.510 -1.672 0.000 1.274 66 N CA -0.186 52.267 53.050 -0.995 0.000 1.045 66 N CB 0.083 38.062 38.487 -0.847 0.000 1.370 66 N HN 0.526 nan 8.380 nan 0.000 0.525 67 N N -2.060 115.919 118.700 -1.201 0.000 2.859 67 N HA 0.385 5.125 4.740 -0.000 0.000 0.250 67 N C -1.412 174.024 175.510 -0.124 0.000 1.341 67 N CA -0.817 51.755 53.050 -0.797 0.000 0.881 67 N CB 0.773 39.001 38.487 -0.431 0.000 1.516 67 N HN -0.128 nan 8.380 nan 0.000 0.503 68 c N -0.435 118.244 118.600 0.132 0.000 4.146 68 c HA 0.909 5.479 4.570 -0.000 0.000 0.278 68 c C -0.913 173.207 174.090 0.050 0.000 3.879 68 c CA 0.377 56.806 56.329 0.166 0.000 1.763 68 c CB 1.011 43.677 42.510 0.261 0.000 4.540 68 c HN 1.056 nan 8.230 nan 0.000 0.520 69 S N 0.502 116.228 115.700 0.043 0.000 2.400 69 S HA 0.280 4.750 4.470 -0.000 0.000 0.329 69 S C -1.477 173.126 174.600 0.004 0.000 0.795 69 S CA -0.491 57.711 58.200 0.003 0.000 0.823 69 S CB -0.610 62.569 63.200 -0.035 0.000 1.155 69 S HN 0.496 nan 8.310 nan 0.000 0.473 70 I N 6.521 127.095 120.570 0.006 0.000 2.337 70 I HA 0.352 4.522 4.170 -0.000 0.000 0.291 70 I C -1.740 174.378 176.117 0.001 0.000 1.046 70 I CA -2.082 59.217 61.300 -0.002 0.000 1.324 70 I CB 1.180 39.175 38.000 -0.009 0.000 1.409 70 I HN 0.441 nan 8.210 nan 0.000 0.494 71 P HA 0.026 nan 4.420 nan 0.000 0.271 71 P C 0.200 177.501 177.300 0.000 0.000 1.216 71 P CA -0.395 62.705 63.100 0.001 0.000 0.776 71 P CB 0.726 32.426 31.700 -0.001 0.000 0.881 72 R N 3.809 124.310 120.500 0.002 0.000 2.293 72 R HA -0.162 4.178 4.340 -0.000 0.000 0.219 72 R C 1.726 178.023 176.300 -0.005 0.000 1.091 72 R CA 1.689 57.787 56.100 -0.004 0.000 1.004 72 R CB -0.724 29.572 30.300 -0.006 0.000 0.865 72 R HN 0.410 nan 8.270 nan 0.000 0.469 73 K N 0.101 120.499 120.400 -0.003 0.000 2.211 73 K HA -0.101 4.219 4.320 -0.000 0.000 0.203 73 K C 0.518 177.118 176.600 0.000 0.000 1.050 73 K CA 1.787 58.073 56.287 -0.002 0.000 0.945 73 K CB -0.198 32.301 32.500 -0.001 0.000 0.732 73 K HN 0.397 nan 8.250 nan 0.000 0.451 74 N N 0.759 119.459 118.700 -0.001 0.000 2.295 74 N HA 0.201 4.941 4.740 -0.000 0.000 0.221 74 N C -1.061 174.449 175.510 0.001 0.000 1.129 74 N CA -0.278 52.773 53.050 0.002 0.000 0.836 74 N CB 0.219 38.705 38.487 -0.002 0.000 1.040 74 N HN 0.065 nan 8.380 nan 0.000 0.494 75 L N 0.838 122.059 121.223 -0.002 0.000 2.401 75 L HA 0.477 4.817 4.340 -0.000 0.000 0.266 75 L C -0.844 176.022 176.870 -0.006 0.000 0.991 75 L CA -1.084 53.752 54.840 -0.007 0.000 0.818 75 L CB 1.868 43.915 42.059 -0.020 0.000 1.321 75 L HN -0.052 nan 8.230 nan 0.000 0.413 76 L N 1.932 123.152 121.223 -0.004 0.000 2.399 76 L HA 0.372 4.712 4.340 -0.000 0.000 0.266 76 L C 0.260 177.119 176.870 -0.018 0.000 1.114 76 L CA 0.377 55.218 54.840 0.002 0.000 0.804 76 L CB 1.112 43.176 42.059 0.008 0.000 1.146 76 L HN 0.600 nan 8.230 nan 0.000 0.451 77 L N 2.479 123.709 121.223 0.013 0.000 2.276 77 L HA 0.068 4.408 4.340 -0.000 0.000 0.194 77 L C 0.176 176.980 176.870 -0.109 0.000 1.099 77 L CA 0.341 55.158 54.840 -0.037 0.000 0.800 77 L CB -0.152 41.911 42.059 0.007 0.000 0.994 77 L HN 0.556 nan 8.230 nan 0.000 0.475 78 Y N 1.000 121.243 120.300 -0.095 0.000 2.903 78 Y HA 0.324 4.874 4.550 -0.000 0.000 0.387 78 Y C 0.170 175.982 175.900 -0.147 0.000 1.189 78 Y CA -0.276 57.750 58.100 -0.124 0.000 1.856 78 Y CB -0.399 38.009 38.460 -0.087 0.000 1.917 78 Y HN 0.144 nan 8.280 nan 0.000 0.448 79 Q N -0.249 119.480 119.800 -0.120 0.000 2.456 79 Q HA 0.314 4.654 4.340 -0.000 0.000 0.284 79 Q C -1.344 174.523 176.000 -0.222 0.000 1.061 79 Q CA -1.149 54.588 55.803 -0.109 0.000 0.799 79 Q CB 2.029 30.759 28.738 -0.014 0.000 1.445 79 Q HN 0.399 nan 8.270 nan 0.000 0.411 80 Y N 1.351 121.641 120.300 -0.018 0.000 2.300 80 Y HA 0.507 5.057 4.550 -0.000 0.000 0.328 80 Y C 0.765 176.652 175.900 -0.021 0.000 1.270 80 Y CA -0.123 57.966 58.100 -0.019 0.000 1.352 80 Y CB 0.936 39.392 38.460 -0.007 0.000 1.286 80 Y HN 0.500 nan 8.280 nan 0.000 0.536 81 M N 0.807 120.481 119.600 0.124 0.000 2.465 81 M HA 0.857 5.337 4.480 -0.000 0.000 0.284 81 M C -1.826 174.431 176.300 -0.072 0.000 1.212 81 M CA -1.137 54.162 55.300 -0.001 0.000 0.910 81 M CB 2.148 34.736 32.600 -0.022 0.000 1.725 81 M HN 0.495 nan 8.290 nan 0.000 0.477 82 A N 3.926 126.562 122.820 -0.306 0.000 2.260 82 A HA 0.817 5.137 4.320 -0.000 0.000 0.308 82 A C -0.492 177.077 177.584 -0.024 0.000 1.254 82 A CA -0.738 51.148 52.037 -0.252 0.000 0.874 82 A CB 0.327 18.929 19.000 -0.663 0.000 1.153 82 A HN 0.755 nan 8.150 nan 0.000 0.527 83 I N 0.791 121.438 120.570 0.128 0.000 2.693 83 I HA 0.811 4.981 4.170 -0.000 0.000 0.303 83 I C -0.676 175.653 176.117 0.353 0.000 1.025 83 I CA -0.663 60.696 61.300 0.098 0.000 1.086 83 I CB 1.303 39.322 38.000 0.033 0.000 1.268 83 I HN 1.023 nan 8.210 nan 0.000 0.440 84 W N 2.925 124.210 121.300 -0.024 0.000 3.298 84 W HA 0.667 5.327 4.660 -0.000 0.000 0.302 84 W C -2.459 174.024 176.519 -0.061 0.000 1.255 84 W CA -0.952 56.380 57.345 -0.021 0.000 1.196 84 W CB 0.182 29.633 29.460 -0.017 0.000 1.364 84 W HN 0.249 nan 8.180 nan 0.000 0.566 85 V N 2.343 122.280 119.914 0.038 0.000 2.612 85 V HA 0.514 4.634 4.120 -0.000 0.000 0.301 85 V C -0.318 175.726 176.094 -0.082 0.000 1.046 85 V CA -0.848 61.310 62.300 -0.237 0.000 0.946 85 V CB 1.388 32.890 31.823 -0.535 0.000 1.003 85 V HN 0.682 nan 8.190 nan 0.000 0.459 86 Q N 2.090 121.786 119.800 -0.173 0.000 2.330 86 Q HA 0.707 5.047 4.340 -0.000 0.000 0.269 86 Q C -0.895 174.892 176.000 -0.355 0.000 1.022 86 Q CA -0.689 55.041 55.803 -0.123 0.000 0.796 86 Q CB 1.984 30.706 28.738 -0.026 0.000 1.271 86 Q HN 0.965 nan 8.270 nan 0.000 0.450 87 A N 4.009 126.547 122.820 -0.471 0.000 2.260 87 A HA 0.447 4.767 4.320 -0.000 0.000 0.314 87 A C -0.841 176.458 177.584 -0.475 0.000 1.257 87 A CA -0.417 51.066 52.037 -0.923 0.000 0.871 87 A CB 0.888 19.313 19.000 -0.959 0.000 1.166 87 A HN 0.803 nan 8.150 nan 0.000 0.522 88 E N 2.699 122.648 120.200 -0.418 0.000 2.218 88 E HA 0.390 4.740 4.350 -0.000 0.000 0.263 88 E C -1.175 175.324 176.600 -0.168 0.000 0.879 88 E CA -0.606 55.662 56.400 -0.220 0.000 0.762 88 E CB 0.926 30.536 29.700 -0.150 0.000 1.166 88 E HN 0.717 nan 8.360 nan 0.000 0.415 89 N N 2.993 121.621 118.700 -0.121 0.000 2.381 89 N HA 0.217 4.957 4.740 -0.000 0.000 0.294 89 N C 1.014 176.483 175.510 -0.068 0.000 1.216 89 N CA -0.488 52.510 53.050 -0.088 0.000 0.803 89 N CB 1.345 39.787 38.487 -0.074 0.000 1.372 89 N HN 0.630 nan 8.380 nan 0.000 0.500 90 M N -0.088 119.472 119.600 -0.066 0.000 2.346 90 M HA -0.038 4.442 4.480 -0.000 0.000 0.263 90 M C 0.164 176.439 176.300 -0.042 0.000 1.064 90 M CA 1.777 57.045 55.300 -0.053 0.000 1.083 90 M CB -0.360 32.205 32.600 -0.059 0.000 1.399 90 M HN 0.313 nan 8.290 nan 0.000 0.435 91 L N 0.863 122.061 121.223 -0.041 0.000 2.685 91 L HA 0.505 4.845 4.340 -0.000 0.000 0.233 91 L C 0.650 177.516 176.870 -0.007 0.000 1.173 91 L CA 0.110 54.942 54.840 -0.014 0.000 0.961 91 L CB -0.520 41.543 42.059 0.007 0.000 1.217 91 L HN 0.619 nan 8.230 nan 0.000 0.478 92 G N 0.180 108.966 108.800 -0.023 0.000 2.351 92 G HA2 0.080 4.040 3.960 -0.000 0.000 0.353 92 G HA3 0.080 4.040 3.960 -0.000 0.000 0.353 92 G C -1.072 173.800 174.900 -0.046 0.000 1.358 92 G CA -0.272 44.813 45.100 -0.024 0.000 0.995 92 G HN 0.098 nan 8.290 nan 0.000 0.611 93 S N -1.094 114.578 115.700 -0.046 0.000 2.547 93 S HA 0.892 5.362 4.470 -0.000 0.000 0.281 93 S C -0.011 174.555 174.600 -0.056 0.000 1.118 93 S CA 0.416 58.572 58.200 -0.074 0.000 0.947 93 S CB 1.810 64.970 63.200 -0.067 0.000 1.053 93 S HN 2.238 nan 8.310 nan 0.000 0.482 94 S N 0.759 116.411 115.700 -0.079 0.000 2.718 94 S HA 0.804 5.274 4.470 -0.000 0.000 0.300 94 S C -0.757 173.826 174.600 -0.029 0.000 1.117 94 S CA -0.649 57.529 58.200 -0.038 0.000 1.002 94 S CB 1.578 64.767 63.200 -0.018 0.000 1.092 94 S HN 0.989 nan 8.310 nan 0.000 0.542 95 E N 0.673 120.881 120.200 0.014 0.000 2.343 95 E HA 0.333 4.683 4.350 -0.000 0.000 0.286 95 E C -0.830 175.812 176.600 0.070 0.000 0.915 95 E CA -0.523 55.914 56.400 0.062 0.000 0.784 95 E CB 2.088 31.828 29.700 0.067 0.000 1.251 95 E HN 0.853 nan 8.360 nan 0.000 0.407 96 S N 3.490 119.262 115.700 0.120 0.000 2.608 96 S HA 0.467 4.937 4.470 -0.000 0.000 0.261 96 S C -2.364 172.297 174.600 0.101 0.000 1.314 96 S CA -0.860 57.412 58.200 0.121 0.000 0.992 96 S CB 0.711 64.005 63.200 0.156 0.000 0.935 96 S HN 0.338 nan 8.310 nan 0.000 0.564 97 P HA 0.277 nan 4.420 nan 0.000 0.271 97 P C -0.687 176.669 177.300 0.093 0.000 1.218 97 P CA -0.404 62.723 63.100 0.044 0.000 0.780 97 P CB 0.369 32.097 31.700 0.047 0.000 0.901 98 K N 1.737 122.165 120.400 0.046 0.000 2.185 98 K HA 0.363 4.683 4.320 -0.000 0.000 0.271 98 K C -0.313 176.348 176.600 0.102 0.000 1.013 98 K CA -0.517 55.844 56.287 0.123 0.000 0.943 98 K CB 0.288 32.792 32.500 0.007 0.000 0.998 98 K HN 0.253 nan 8.250 nan 0.000 0.468 99 L N 1.161 122.462 121.223 0.130 0.000 2.344 99 L HA 0.324 4.664 4.340 -0.000 0.000 0.272 99 L C -0.702 176.215 176.870 0.079 0.000 1.035 99 L CA -0.346 54.553 54.840 0.098 0.000 0.807 99 L CB 1.742 43.866 42.059 0.109 0.000 1.237 99 L HN 0.716 nan 8.230 nan 0.000 0.442 100 c N 4.892 123.541 118.600 0.082 0.000 2.521 100 c HA 0.754 5.324 4.570 -0.000 0.000 0.291 100 c C -0.767 173.445 174.090 0.203 0.000 1.074 100 c CA -0.628 55.763 56.329 0.103 0.000 1.495 100 c CB -1.306 41.236 42.510 0.052 0.000 1.862 100 c HN 0.582 nan 8.230 nan 0.000 0.418 101 L N 2.651 123.988 121.223 0.190 0.000 2.333 101 L HA 0.816 5.156 4.340 -0.000 0.000 0.263 101 L C -0.544 176.320 176.870 -0.010 0.000 1.014 101 L CA -0.443 54.493 54.840 0.160 0.000 0.820 101 L CB 0.739 42.844 42.059 0.076 0.000 1.352 101 L HN 0.321 nan 8.230 nan 0.000 0.421 102 D N 1.490 121.724 120.400 -0.276 0.000 2.280 102 D HA 0.410 5.050 4.640 -0.000 0.000 0.236 102 D C -1.843 174.291 176.300 -0.277 0.000 1.082 102 D CA -2.300 51.395 54.000 -0.508 0.000 0.834 102 D CB 2.003 42.310 40.800 -0.821 0.000 1.100 102 D HN 0.431 nan 8.370 nan 0.000 0.486 103 P HA -0.164 nan 4.420 nan 0.000 0.218 103 P C 1.416 178.603 177.300 -0.188 0.000 1.148 103 P CA 0.847 63.859 63.100 -0.145 0.000 0.822 103 P CB 0.148 31.782 31.700 -0.110 0.000 0.784 104 M N -0.472 118.922 119.600 -0.342 0.000 2.632 104 M HA -0.055 4.425 4.480 -0.000 0.000 0.256 104 M C 1.036 177.184 176.300 -0.253 0.000 1.080 104 M CA 1.000 56.069 55.300 -0.386 0.000 1.084 104 M CB -1.537 30.515 32.600 -0.914 0.000 1.439 104 M HN -0.084 nan 8.290 nan 0.000 0.509 105 D N 0.075 120.339 120.400 -0.227 0.000 2.305 105 D HA 0.068 4.708 4.640 -0.000 0.000 0.206 105 D C 0.889 177.083 176.300 -0.177 0.000 0.974 105 D CA 0.397 54.283 54.000 -0.190 0.000 0.871 105 D CB 0.775 41.472 40.800 -0.171 0.000 0.947 105 D HN 0.275 nan 8.370 nan 0.000 0.516 109 L N 2.843 124.041 121.223 -0.042 0.000 2.417 109 L HA 0.393 4.732 4.340 -0.000 0.000 0.268 109 L C 0.154 176.790 176.870 -0.390 0.000 1.158 109 L CA 0.490 55.279 54.840 -0.086 0.000 0.819 109 L CB 1.139 43.189 42.059 -0.015 0.000 1.112 109 L HN 0.597 nan 8.230 nan 0.000 0.458 110 E N 4.002 123.748 120.200 -0.757 0.000 2.212 110 E HA 0.395 4.745 4.350 -0.000 0.000 0.268 110 E C -2.291 174.036 176.600 -0.454 0.000 0.902 110 E CA -1.929 53.952 56.400 -0.865 0.000 0.779 110 E CB 1.556 30.243 29.700 -1.688 0.000 1.172 110 E HN 0.389 nan 8.360 nan 0.000 0.409 111 P HA -0.026 nan 4.420 nan 0.000 0.267 111 P C -2.513 174.766 177.300 -0.035 0.000 1.195 111 P CA -0.749 62.271 63.100 -0.134 0.000 0.773 111 P CB -0.197 31.437 31.700 -0.110 0.000 0.837 112 P HA 0.226 nan 4.420 nan 0.000 0.274 112 P C -0.346 177.024 177.300 0.116 0.000 1.246 112 P CA -0.264 62.897 63.100 0.101 0.000 0.795 112 P CB 0.493 32.236 31.700 0.071 0.000 1.006 113 M N 1.399 121.108 119.600 0.181 0.000 2.497 113 M HA 0.215 4.695 4.480 -0.000 0.000 0.336 113 M C 0.111 176.544 176.300 0.222 0.000 1.378 113 M CA -0.455 54.949 55.300 0.174 0.000 1.375 113 M CB -0.211 32.490 32.600 0.169 0.000 1.337 113 M HN 0.198 nan 8.290 nan 0.000 0.461 114 L N 4.848 126.182 121.223 0.184 0.000 2.334 114 L HA 0.568 4.908 4.340 -0.000 0.000 0.277 114 L C -0.220 176.766 176.870 0.193 0.000 1.075 114 L CA 0.430 55.409 54.840 0.232 0.000 0.804 114 L CB 1.035 43.174 42.059 0.134 0.000 1.174 114 L HN 0.794 nan 8.230 nan 0.000 0.438 115 Q N 3.759 123.692 119.800 0.223 0.000 2.685 115 Q HA 0.810 5.150 4.340 -0.000 0.000 0.301 115 Q C -1.659 174.451 176.000 0.184 0.000 0.924 115 Q CA -1.000 54.904 55.803 0.170 0.000 0.755 115 Q CB 1.104 29.924 28.738 0.137 0.000 1.470 115 Q HN 0.798 nan 8.270 nan 0.000 0.434 116 A N 1.152 124.062 122.820 0.149 0.000 2.363 116 A HA 0.410 4.730 4.320 -0.000 0.000 0.270 116 A C -0.242 177.430 177.584 0.146 0.000 1.121 116 A CA -0.707 51.422 52.037 0.154 0.000 0.800 116 A CB 0.327 19.400 19.000 0.122 0.000 1.052 116 A HN 0.696 nan 8.150 nan 0.000 0.493 117 L N 2.650 123.982 121.223 0.183 0.000 2.562 117 L HA 0.039 4.379 4.340 -0.000 0.000 0.271 117 L C 0.034 176.952 176.870 0.080 0.000 1.167 117 L CA -0.065 54.864 54.840 0.148 0.000 0.917 117 L CB 0.276 42.472 42.059 0.228 0.000 1.187 117 L HN 0.836 nan 8.230 nan 0.000 0.482 118 D N 4.938 125.366 120.400 0.047 0.000 2.278 118 D HA 0.166 4.806 4.640 -0.000 0.000 0.228 118 D C 1.399 177.689 176.300 -0.016 0.000 1.020 118 D CA 1.398 55.410 54.000 0.020 0.000 0.922 118 D CB -0.226 40.587 40.800 0.023 0.000 1.051 118 D HN 0.563 nan 8.370 nan 0.000 0.452 128 P HA 0.305 nan 4.420 nan 0.000 0.266 128 P C 0.975 178.321 177.300 0.077 0.000 1.195 128 P CA 1.938 65.079 63.100 0.069 0.000 0.768 128 P CB 0.547 32.293 31.700 0.077 0.000 0.838 129 G N 1.141 109.969 108.800 0.047 0.000 2.198 129 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.260 129 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.260 129 G C -0.001 174.767 174.900 -0.219 0.000 1.025 129 G CA -0.074 44.976 45.100 -0.084 0.000 0.769 129 G HN 0.782 nan 8.290 nan 0.000 0.507 130 c N -0.213 118.308 118.600 -0.133 0.000 2.563 130 c HA 0.857 5.426 4.570 -0.000 0.000 0.314 130 c C 0.155 174.171 174.090 -0.124 0.000 1.199 130 c CA -0.790 55.436 56.329 -0.172 0.000 1.564 130 c CB 1.326 43.783 42.510 -0.087 0.000 2.173 130 c HN 0.458 nan 8.230 nan 0.000 0.485 131 L N 2.807 123.902 121.223 -0.212 0.000 2.410 131 L HA 0.493 4.833 4.340 -0.000 0.000 0.270 131 L C -1.281 175.491 176.870 -0.164 0.000 0.983 131 L CA -0.278 54.498 54.840 -0.105 0.000 0.822 131 L CB 1.588 43.561 42.059 -0.142 0.000 1.285 131 L HN 0.681 nan 8.230 nan 0.000 0.409 132 W N 4.136 125.423 121.300 -0.021 0.000 2.496 132 W HA 0.723 5.383 4.660 -0.000 0.000 0.327 132 W C -0.492 176.083 176.519 0.093 0.000 1.086 132 W CA -0.071 57.281 57.345 0.012 0.000 1.222 132 W CB 1.433 30.892 29.460 -0.003 0.000 1.304 132 W HN 0.189 nan 8.180 nan 0.000 0.547 133 L N 2.375 123.805 121.223 0.345 0.000 2.322 133 L HA 0.797 5.137 4.340 -0.000 0.000 0.252 133 L C -0.150 176.899 176.870 0.299 0.000 1.055 133 L CA -1.120 53.942 54.840 0.370 0.000 0.849 133 L CB 2.152 44.525 42.059 0.523 0.000 1.446 133 L HN 0.413 nan 8.230 nan 0.000 0.416 134 S N -0.820 115.032 115.700 0.254 0.000 2.565 134 S HA 0.730 5.200 4.470 -0.000 0.000 0.274 134 S C -2.085 172.611 174.600 0.160 0.000 1.144 134 S CA -0.875 57.319 58.200 -0.010 0.000 0.849 134 S CB 1.428 64.636 63.200 0.012 0.000 1.103 134 S HN 0.742 nan 8.310 nan 0.000 0.455 135 W N 0.253 121.584 121.300 0.052 0.000 3.146 135 W HA 0.852 5.512 4.660 -0.000 0.000 0.319 135 W C -1.848 174.692 176.519 0.034 0.000 1.258 135 W CA -0.840 56.527 57.345 0.037 0.000 1.189 135 W CB 0.916 30.384 29.460 0.012 0.000 1.412 135 W HN 0.794 nan 8.180 nan 0.000 0.567 136 K N 2.425 122.972 120.400 0.246 0.000 2.426 136 K HA 0.502 4.822 4.320 -0.000 0.000 0.251 136 K C -2.503 174.231 176.600 0.223 0.000 0.941 136 K CA -2.005 54.377 56.287 0.158 0.000 0.808 136 K CB 3.141 35.695 32.500 0.089 0.000 1.265 136 K HN 0.208 nan 8.250 nan 0.000 0.432 137 P HA -0.061 nan 4.420 nan 0.000 0.273 137 P C -0.731 176.692 177.300 0.204 0.000 1.250 137 P CA -0.314 62.895 63.100 0.181 0.000 0.793 137 P CB 0.474 32.242 31.700 0.113 0.000 1.011 138 W N 3.061 124.375 121.300 0.024 0.000 2.469 138 W HA 0.100 4.760 4.660 -0.000 0.000 0.321 138 W C 1.635 178.164 176.519 0.016 0.000 1.415 138 W CA -0.085 57.271 57.345 0.018 0.000 1.308 138 W CB -0.235 29.225 29.460 0.002 0.000 1.368 138 W HN 0.513 nan 8.180 nan 0.000 0.546 139 K N 5.604 125.883 120.400 -0.201 0.000 2.077 139 K HA -0.217 4.103 4.320 -0.000 0.000 0.213 139 K C -0.645 175.702 176.600 -0.421 0.000 1.051 139 K CA 2.448 58.575 56.287 -0.266 0.000 0.929 139 K CB -0.847 31.549 32.500 -0.174 0.000 0.715 139 K HN 0.304 nan 8.250 nan 0.000 0.451 140 P HA -0.081 nan 4.420 nan 0.000 0.231 140 P C 0.125 177.184 177.300 -0.402 0.000 1.158 140 P CA 1.213 63.902 63.100 -0.686 0.000 0.763 140 P CB 0.206 31.221 31.700 -1.143 0.000 0.805 141 S N -2.479 112.984 115.700 -0.394 0.000 2.749 141 S HA 0.138 4.608 4.470 -0.000 0.000 0.246 141 S C 1.461 175.869 174.600 -0.320 0.000 1.023 141 S CA -0.528 57.484 58.200 -0.314 0.000 1.012 141 S CB -0.520 62.630 63.200 -0.085 0.000 0.942 141 S HN 0.035 nan 8.310 nan 0.000 0.531 142 E N 1.365 121.471 120.200 -0.156 0.000 2.267 142 E HA -0.225 4.125 4.350 -0.000 0.000 0.197 142 E C 1.477 178.042 176.600 -0.057 0.000 0.998 142 E CA 1.611 57.965 56.400 -0.076 0.000 0.830 142 E CB -0.275 29.407 29.700 -0.030 0.000 0.751 142 E HN 0.961 nan 8.360 nan 0.000 0.491 143 Y N -0.441 119.841 120.300 -0.030 0.000 2.373 143 Y HA 0.109 4.659 4.550 -0.000 0.000 0.293 143 Y C 1.169 177.071 175.900 0.003 0.000 1.129 143 Y CA -0.068 58.024 58.100 -0.014 0.000 1.226 143 Y CB -0.347 38.106 38.460 -0.013 0.000 1.000 143 Y HN -0.094 nan 8.280 nan 0.000 0.549 144 M N 2.983 122.117 119.600 -0.777 0.000 2.188 144 M HA 0.081 4.561 4.480 -0.000 0.000 0.354 144 M C -0.180 175.995 176.300 -0.209 0.000 1.342 144 M CA -0.047 54.943 55.300 -0.518 0.000 1.117 144 M CB 0.727 32.910 32.600 -0.695 0.000 1.670 144 M HN 0.388 nan 8.290 nan 0.000 0.466 145 E N 4.962 125.101 120.200 -0.103 0.000 2.129 145 E HA 0.130 4.480 4.350 -0.000 0.000 0.283 145 E C -1.217 175.343 176.600 -0.068 0.000 1.080 145 E CA -0.101 56.266 56.400 -0.054 0.000 0.867 145 E CB 0.679 30.367 29.700 -0.021 0.000 1.056 145 E HN 0.733 nan 8.360 nan 0.000 0.404 146 Q N 2.913 122.683 119.800 -0.051 0.000 2.297 146 Q HA 0.370 4.710 4.340 -0.000 0.000 0.268 146 Q C -0.846 175.142 176.000 -0.021 0.000 1.045 146 Q CA -0.808 54.959 55.803 -0.061 0.000 0.861 146 Q CB 2.128 30.834 28.738 -0.054 0.000 1.344 146 Q HN 0.485 nan 8.270 nan 0.000 0.452 147 E N 0.774 120.944 120.200 -0.051 0.000 2.224 147 E HA 0.399 4.748 4.350 -0.000 0.000 0.265 147 E C -1.349 175.262 176.600 0.017 0.000 0.878 147 E CA -0.504 55.896 56.400 0.000 0.000 0.759 147 E CB 1.153 30.846 29.700 -0.011 0.000 1.164 147 E HN 0.703 nan 8.360 nan 0.000 0.414 148 c N 2.593 121.217 118.600 0.040 0.000 2.531 148 c HA 0.608 5.178 4.570 -0.000 0.000 0.369 148 c C -0.140 173.929 174.090 -0.035 0.000 1.258 148 c CA -0.688 55.650 56.329 0.015 0.000 1.876 148 c CB 1.228 43.644 42.510 -0.158 0.000 2.256 148 c HN 0.790 nan 8.230 nan 0.000 0.510 149 E N 0.243 120.342 120.200 -0.168 0.000 2.256 149 E HA 0.608 4.958 4.350 -0.000 0.000 0.268 149 E C -1.739 174.712 176.600 -0.248 0.000 0.877 149 E CA -0.453 55.805 56.400 -0.237 0.000 0.757 149 E CB 1.794 31.269 29.700 -0.374 0.000 1.183 149 E HN 0.499 nan 8.360 nan 0.000 0.418 150 L N 4.284 125.349 121.223 -0.264 0.000 2.313 150 L HA 0.549 4.889 4.340 -0.000 0.000 0.283 150 L C -1.072 175.690 176.870 -0.180 0.000 1.013 150 L CA -0.297 54.412 54.840 -0.218 0.000 0.816 150 L CB 1.026 42.907 42.059 -0.296 0.000 1.236 150 L HN 0.557 nan 8.230 nan 0.000 0.419 151 R N 4.085 124.451 120.500 -0.222 0.000 2.686 151 R HA 0.743 5.083 4.340 -0.000 0.000 0.286 151 R C -1.816 174.394 176.300 -0.150 0.000 0.969 151 R CA -0.676 55.156 56.100 -0.446 0.000 0.898 151 R CB 1.614 31.284 30.300 -1.051 0.000 1.183 151 R HN 0.703 nan 8.270 nan 0.000 0.456 152 Y N -0.568 119.815 120.300 0.139 0.000 2.625 152 Y HA 0.538 5.088 4.550 -0.000 0.000 0.338 152 Y C -1.664 174.529 175.900 0.488 0.000 1.123 152 Y CA -1.130 57.182 58.100 0.354 0.000 1.046 152 Y CB 1.933 40.513 38.460 0.201 0.000 1.299 152 Y HN 0.915 nan 8.280 nan 0.000 0.464 153 Q N 0.606 120.782 119.800 0.627 0.000 2.503 153 Q HA 0.454 4.794 4.340 -0.000 0.000 0.268 153 Q C -3.448 172.390 176.000 -0.271 0.000 0.982 153 Q CA -2.226 53.669 55.803 0.154 0.000 0.907 153 Q CB 3.096 31.540 28.738 -0.490 0.000 1.467 153 Q HN 0.465 nan 8.270 nan 0.000 0.394 154 P HA -0.045 nan 4.420 nan 0.000 0.271 154 P C -0.732 176.232 177.300 -0.561 0.000 1.216 154 P CA 0.109 62.469 63.100 -1.233 0.000 0.771 154 P CB 0.855 32.037 31.700 -0.863 0.000 0.864 155 Q N 2.087 121.633 119.800 -0.423 0.000 2.962 155 Q HA 0.135 4.475 4.340 -0.000 0.000 0.251 155 Q C -0.660 175.203 176.000 -0.229 0.000 1.380 155 Q CA -0.180 55.459 55.803 -0.272 0.000 0.926 155 Q CB -0.466 28.166 28.738 -0.176 0.000 1.704 155 Q HN 0.336 nan 8.270 nan 0.000 0.563 156 L N 0.730 121.807 121.223 -0.242 0.000 2.332 156 L HA 0.267 4.607 4.340 -0.000 0.000 0.269 156 L C 1.145 177.916 176.870 -0.166 0.000 1.016 156 L CA -0.111 54.622 54.840 -0.179 0.000 0.809 156 L CB 0.976 42.935 42.059 -0.166 0.000 1.280 156 L HN 0.205 nan 8.230 nan 0.000 0.447 157 K N 0.397 120.722 120.400 -0.125 0.000 2.281 157 K HA -0.041 4.279 4.320 -0.000 0.000 0.203 157 K C 0.553 177.078 176.600 -0.125 0.000 1.046 157 K CA 0.870 57.089 56.287 -0.113 0.000 0.938 157 K CB -0.042 32.408 32.500 -0.083 0.000 0.737 157 K HN 0.800 nan 8.250 nan 0.000 0.458 158 G N 0.418 109.139 108.800 -0.133 0.000 2.663 158 G HA2 0.437 4.397 3.960 -0.000 0.000 0.320 158 G HA3 0.437 4.397 3.960 -0.000 0.000 0.320 158 G C -0.691 174.094 174.900 -0.190 0.000 0.937 158 G CA -0.442 44.577 45.100 -0.135 0.000 1.332 158 G HN 0.282 nan 8.290 nan 0.000 0.461 159 A N 3.017 125.706 122.820 -0.219 0.000 2.476 159 A HA 0.470 4.790 4.320 -0.000 0.000 0.275 159 A C 0.261 177.666 177.584 -0.298 0.000 1.133 159 A CA -0.215 51.626 52.037 -0.327 0.000 0.797 159 A CB 0.053 18.851 19.000 -0.336 0.000 1.081 159 A HN 0.562 nan 8.150 nan 0.000 0.510 160 N N 1.938 120.425 118.700 -0.355 0.000 2.571 160 N HA 0.250 4.990 4.740 -0.000 0.000 0.286 160 N C -1.463 173.890 175.510 -0.263 0.000 1.138 160 N CA -0.314 52.598 53.050 -0.231 0.000 0.859 160 N CB 0.669 39.073 38.487 -0.138 0.000 1.414 160 N HN 0.659 nan 8.380 nan 0.000 0.529 161 W N 2.077 123.270 121.300 -0.179 0.000 2.315 161 W HA 0.347 5.007 4.660 -0.000 0.000 0.316 161 W C 0.558 176.898 176.519 -0.298 0.000 1.211 161 W CA -0.327 56.862 57.345 -0.260 0.000 1.201 161 W CB 1.266 30.533 29.460 -0.322 0.000 1.184 161 W HN 0.364 nan 8.180 nan 0.000 0.544 162 T N 3.926 118.402 114.554 -0.131 0.000 2.797 162 T HA 0.657 5.007 4.350 -0.000 0.000 0.279 162 T C -0.661 173.709 174.700 -0.551 0.000 0.991 162 T CA -0.550 61.339 62.100 -0.352 0.000 0.979 162 T CB 0.963 69.573 68.868 -0.431 0.000 0.943 162 T HN 0.120 nan 8.240 nan 0.000 0.444 163 L N 3.597 124.556 121.223 -0.440 0.000 2.331 163 L HA 0.820 5.160 4.340 -0.000 0.000 0.268 163 L C -0.431 176.138 176.870 -0.502 0.000 1.015 163 L CA -0.881 53.606 54.840 -0.588 0.000 0.807 163 L CB 1.955 43.455 42.059 -0.932 0.000 1.293 163 L HN 0.534 nan 8.230 nan 0.000 0.451 164 V N 0.642 120.248 119.914 -0.513 0.000 2.623 164 V HA 0.483 4.603 4.120 -0.000 0.000 0.304 164 V C -0.795 175.091 176.094 -0.347 0.000 1.054 164 V CA -0.565 61.597 62.300 -0.230 0.000 0.882 164 V CB 1.493 33.319 31.823 0.006 0.000 1.002 164 V HN 0.407 nan 8.190 nan 0.000 0.424 165 F N 2.149 122.127 119.950 0.046 0.000 2.541 165 F HA 0.615 5.142 4.527 -0.000 0.000 0.331 165 F C 1.015 176.852 175.800 0.061 0.000 1.057 165 F CA -0.717 57.274 58.000 -0.016 0.000 0.975 165 F CB 0.980 40.006 39.000 0.042 0.000 1.246 165 F HN 0.617 nan 8.300 nan 0.000 0.484 166 H N 0.767 120.011 119.070 0.289 0.000 2.677 166 H HA -0.154 4.402 4.556 -0.000 0.000 0.321 166 H C -0.787 174.618 175.328 0.129 0.000 1.171 166 H CA 0.120 56.272 56.048 0.174 0.000 1.139 166 H CB -1.528 28.322 29.762 0.147 0.000 1.515 166 H HN 0.367 nan 8.280 nan 0.000 0.423 167 L N 0.715 122.017 121.223 0.131 0.000 2.375 167 L HA 0.419 4.759 4.340 -0.000 0.000 0.268 167 L C -1.643 175.324 176.870 0.161 0.000 1.058 167 L CA -1.823 53.089 54.840 0.121 0.000 0.803 167 L CB 1.051 43.081 42.059 -0.049 0.000 1.212 167 L HN -0.026 nan 8.230 nan 0.000 0.451 168 P HA 0.096 nan 4.420 nan 0.000 0.276 168 P C -0.046 177.461 177.300 0.345 0.000 1.261 168 P CA -0.358 62.879 63.100 0.228 0.000 0.800 168 P CB 0.820 32.633 31.700 0.189 0.000 1.066 169 S N -0.764 115.079 115.700 0.238 0.000 2.561 169 S HA 0.064 4.534 4.470 -0.000 0.000 0.225 169 S C 0.288 175.132 174.600 0.407 0.000 0.977 169 S CA 0.475 58.834 58.200 0.264 0.000 0.926 169 S CB -0.730 62.546 63.200 0.126 0.000 0.769 169 S HN 0.589 nan 8.310 nan 0.000 0.533 170 S N 0.328 116.196 115.700 0.280 0.000 2.543 170 S HA 0.640 5.110 4.470 -0.000 0.000 0.271 170 S C -1.538 172.804 174.600 -0.430 0.000 1.148 170 S CA -0.976 57.179 58.200 -0.075 0.000 0.914 170 S CB 1.740 64.923 63.200 -0.028 0.000 1.096 170 S HN -0.027 nan 8.310 nan 0.000 0.471 171 K N 1.928 121.695 120.400 -1.055 0.000 2.471 171 K HA 0.327 4.647 4.320 -0.000 0.000 0.252 171 K C -0.107 176.167 176.600 -0.543 0.000 0.938 171 K CA -0.444 55.317 56.287 -0.876 0.000 0.796 171 K CB 1.902 33.481 32.500 -1.534 0.000 1.161 171 K HN 0.880 nan 8.250 nan 0.000 0.425 172 D N 1.590 121.837 120.400 -0.256 0.000 2.092 172 D HA -0.244 4.396 4.640 -0.000 0.000 0.193 172 D C 0.166 176.429 176.300 -0.062 0.000 0.994 172 D CA 1.382 55.311 54.000 -0.118 0.000 0.828 172 D CB 0.106 40.878 40.800 -0.048 0.000 0.963 172 D HN 0.589 nan 8.370 nan 0.000 0.450 173 Q N -1.573 118.230 119.800 0.005 0.000 2.438 173 Q HA 0.496 4.836 4.340 -0.000 0.000 0.272 173 Q C -1.818 174.331 176.000 0.250 0.000 0.994 173 Q CA -1.094 54.831 55.803 0.202 0.000 0.887 173 Q CB 1.415 30.363 28.738 0.350 0.000 1.432 173 Q HN 0.230 nan 8.270 nan 0.000 0.392 174 F N 1.078 121.048 119.950 0.034 0.000 2.607 174 F HA 0.384 4.911 4.527 -0.000 0.000 0.322 174 F C -1.432 174.126 175.800 -0.403 0.000 1.176 174 F CA -0.409 57.507 58.000 -0.139 0.000 0.977 174 F CB 2.058 41.055 39.000 -0.004 0.000 1.242 174 F HN 0.761 nan 8.300 nan 0.000 0.465 175 E N 7.004 126.401 120.200 -1.337 0.000 2.081 175 E HA 0.309 4.659 4.350 -0.000 0.000 0.281 175 E C -1.675 174.165 176.600 -1.266 0.000 0.986 175 E CA -0.832 54.583 56.400 -1.642 0.000 0.796 175 E CB 1.172 29.584 29.700 -2.146 0.000 1.085 175 E HN 0.724 nan 8.360 nan 0.000 0.398 176 L N 5.441 126.137 121.223 -0.879 0.000 2.312 176 L HA 0.385 4.725 4.340 -0.000 0.000 0.281 176 L C -1.073 175.462 176.870 -0.559 0.000 1.070 176 L CA -0.043 54.411 54.840 -0.643 0.000 0.805 176 L CB 1.157 43.004 42.059 -0.353 0.000 1.174 176 L HN 0.713 nan 8.230 nan 0.000 0.434 177 c N 2.520 120.832 118.600 -0.479 0.000 3.259 177 c HA 0.801 5.371 4.570 -0.000 0.000 0.328 177 c C 1.064 174.924 174.090 -0.383 0.000 1.425 177 c CA 0.346 56.435 56.329 -0.400 0.000 1.465 177 c CB 1.387 43.710 42.510 -0.312 0.000 1.890 177 c HN 1.171 nan 8.230 nan 0.000 0.450 178 G N 1.219 109.782 108.800 -0.395 0.000 2.157 178 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.248 178 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.248 178 G C -0.133 174.278 174.900 -0.814 0.000 0.979 178 G CA 0.385 45.189 45.100 -0.492 0.000 0.650 178 G HN 0.774 nan 8.290 nan 0.000 0.529 179 L N 2.362 123.133 121.223 -0.753 0.000 2.395 179 L HA 0.491 4.831 4.340 -0.000 0.000 0.268 179 L C 0.263 176.889 176.870 -0.407 0.000 1.223 179 L CA -0.619 53.792 54.840 -0.716 0.000 1.093 179 L CB -0.319 41.162 42.059 -0.963 0.000 1.349 179 L HN 0.413 nan 8.230 nan 0.000 0.427 180 H N 0.354 119.453 119.070 0.049 0.000 3.177 180 H HA 0.436 4.992 4.556 -0.000 0.000 0.314 180 H C -0.277 175.134 175.328 0.138 0.000 1.059 180 H CA -0.974 55.133 56.048 0.098 0.000 1.515 180 H CB 0.821 30.608 29.762 0.041 0.000 1.672 180 H HN 0.405 nan 8.280 nan 0.000 0.514 181 Q N 1.896 121.877 119.800 0.302 0.000 1.469 181 Q HA 0.446 4.786 4.340 -0.000 0.000 0.142 181 Q C -1.306 174.740 176.000 0.077 0.000 0.735 181 Q CA 0.528 56.446 55.803 0.191 0.000 0.682 181 Q CB 0.486 29.359 28.738 0.226 0.000 1.162 181 Q HN 0.901 nan 8.270 nan 0.000 0.341 182 A N 0.224 123.107 122.820 0.105 0.000 2.550 182 A HA 0.494 4.814 4.320 -0.000 0.000 0.295 182 A C -2.734 174.898 177.584 0.079 0.000 1.001 182 A CA -0.587 51.448 52.037 -0.004 0.000 0.660 182 A CB 0.444 19.317 19.000 -0.211 0.000 1.308 182 A HN -0.011 nan 8.150 nan 0.000 0.426 183 P HA 0.137 nan 4.420 nan 0.000 0.224 183 P C 0.235 177.589 177.300 0.091 0.000 1.157 183 P CA 0.947 64.087 63.100 0.067 0.000 0.799 183 P CB 0.165 31.885 31.700 0.032 0.000 0.809 184 V N -0.335 119.604 119.914 0.042 0.000 2.735 184 V HA 0.383 4.503 4.120 -0.000 0.000 0.310 184 V C -0.888 175.192 176.094 -0.024 0.000 1.061 184 V CA -0.777 61.560 62.300 0.061 0.000 0.913 184 V CB 2.002 33.836 31.823 0.017 0.000 1.005 184 V HN -0.102 nan 8.190 nan 0.000 0.428 185 Y N 0.634 120.944 120.300 0.017 0.000 2.524 185 Y HA 0.640 5.190 4.550 -0.000 0.000 0.344 185 Y C 0.551 176.491 175.900 0.066 0.000 1.012 185 Y CA -0.487 57.636 58.100 0.038 0.000 1.068 185 Y CB 2.574 41.053 38.460 0.033 0.000 1.249 185 Y HN 0.599 nan 8.280 nan 0.000 0.468 186 T N 4.030 118.716 114.554 0.221 0.000 2.895 186 T HA 0.744 5.094 4.350 -0.000 0.000 0.283 186 T C -1.188 173.713 174.700 0.335 0.000 1.014 186 T CA -0.549 61.685 62.100 0.224 0.000 1.037 186 T CB 0.757 69.739 68.868 0.189 0.000 1.006 186 T HN 0.269 nan 8.240 nan 0.000 0.468 187 L N 2.288 123.656 121.223 0.241 0.000 2.434 187 L HA 0.583 4.923 4.340 -0.000 0.000 0.260 187 L C -0.289 176.628 176.870 0.079 0.000 0.983 187 L CA -0.635 54.322 54.840 0.196 0.000 0.820 187 L CB 2.323 44.486 42.059 0.174 0.000 1.361 187 L HN 0.566 nan 8.230 nan 0.000 0.410 188 Q N 2.131 121.910 119.800 -0.034 0.000 2.501 188 Q HA 0.802 5.142 4.340 -0.000 0.000 0.288 188 Q C -1.494 174.523 176.000 0.029 0.000 1.051 188 Q CA -0.798 54.981 55.803 -0.039 0.000 0.788 188 Q CB 3.635 32.248 28.738 -0.208 0.000 1.469 188 Q HN 0.621 nan 8.270 nan 0.000 0.416 189 M N 1.377 121.039 119.600 0.103 0.000 2.520 189 M HA 0.612 5.092 4.480 -0.000 0.000 0.283 189 M C -2.072 174.155 176.300 -0.121 0.000 1.237 189 M CA -0.490 54.789 55.300 -0.033 0.000 0.885 189 M CB 2.738 35.182 32.600 -0.260 0.000 1.727 189 M HN 0.745 nan 8.290 nan 0.000 0.468 190 R N 2.374 122.658 120.500 -0.360 0.000 2.680 190 R HA 0.770 5.110 4.340 -0.000 0.000 0.269 190 R C -2.364 173.840 176.300 -0.160 0.000 1.026 190 R CA -0.535 55.298 56.100 -0.445 0.000 0.889 190 R CB 1.526 31.149 30.300 -1.128 0.000 1.241 190 R HN 0.870 nan 8.270 nan 0.000 0.463 191 c N 1.708 120.332 118.600 0.040 0.000 3.044 191 c HA 0.797 5.367 4.570 -0.000 0.000 0.315 191 c C -0.456 173.648 174.090 0.024 0.000 1.320 191 c CA -0.682 55.717 56.329 0.117 0.000 1.582 191 c CB 1.641 44.153 42.510 0.004 0.000 2.039 191 c HN 0.855 nan 8.230 nan 0.000 0.466 192 I N 0.566 120.960 120.570 -0.295 0.000 2.841 192 I HA 0.419 4.589 4.170 -0.000 0.000 0.298 192 I C -0.451 175.440 176.117 -0.378 0.000 1.304 192 I CA -0.537 60.428 61.300 -0.558 0.000 1.019 192 I CB 1.518 38.672 38.000 -1.411 0.000 1.282 192 I HN 0.794 nan 8.210 nan 0.000 0.432 193 R N 3.380 123.691 120.500 -0.315 0.000 2.537 193 R HA 0.021 4.361 4.340 -0.000 0.000 0.281 193 R C 0.904 177.072 176.300 -0.220 0.000 0.988 193 R CA 0.895 56.860 56.100 -0.225 0.000 1.077 193 R CB 0.833 31.012 30.300 -0.202 0.000 0.932 193 R HN 0.791 nan 8.270 nan 0.000 0.409 194 S N 1.740 117.353 115.700 -0.144 0.000 2.414 194 S HA -0.152 4.318 4.470 -0.000 0.000 0.225 194 S C 0.572 175.115 174.600 -0.095 0.000 1.041 194 S CA 1.972 60.110 58.200 -0.103 0.000 1.114 194 S CB 0.046 63.215 63.200 -0.050 0.000 1.064 194 S HN 0.778 nan 8.310 nan 0.000 0.420 195 S N 0.134 115.790 115.700 -0.074 0.000 2.902 195 S HA 0.514 4.983 4.470 -0.000 0.000 0.250 195 S C -0.565 173.998 174.600 -0.062 0.000 1.046 195 S CA -0.421 57.742 58.200 -0.061 0.000 1.069 195 S CB 0.398 63.580 63.200 -0.031 0.000 0.967 195 S HN 0.251 nan 8.310 nan 0.000 0.530 196 L N 0.756 121.925 121.223 -0.089 0.000 2.359 196 L HA 0.602 4.942 4.340 -0.000 0.000 0.256 196 L C -2.756 174.028 176.870 -0.145 0.000 1.026 196 L CA -2.833 51.958 54.840 -0.082 0.000 0.828 196 L CB 1.124 43.155 42.059 -0.046 0.000 1.406 196 L HN -0.119 nan 8.230 nan 0.000 0.413 197 P HA 0.312 nan 4.420 nan 0.000 0.265 197 P C -0.452 176.646 177.300 -0.338 0.000 1.187 197 P CA 0.102 63.062 63.100 -0.233 0.000 0.766 197 P CB 0.504 32.093 31.700 -0.184 0.000 0.820 198 G N 0.870 109.355 108.800 -0.525 0.000 2.358 198 G HA2 0.391 4.351 3.960 -0.000 0.000 0.301 198 G HA3 0.391 4.351 3.960 -0.000 0.000 0.301 198 G C -1.633 172.817 174.900 -0.750 0.000 1.539 198 G CA -0.878 43.815 45.100 -0.678 0.000 0.893 198 G HN 0.213 nan 8.290 nan 0.000 0.636 199 F N -0.459 119.393 119.950 -0.164 0.000 2.403 199 F HA 0.706 5.233 4.527 -0.000 0.000 0.326 199 F C 0.569 176.256 175.800 -0.189 0.000 1.081 199 F CA -0.905 57.003 58.000 -0.152 0.000 1.041 199 F CB 0.919 39.878 39.000 -0.068 0.000 1.234 199 F HN 0.522 nan 8.300 nan 0.000 0.503 200 W N 1.313 122.626 121.300 0.022 0.000 2.170 200 W HA 0.323 4.983 4.660 -0.000 0.000 0.342 200 W C 0.711 177.137 176.519 -0.155 0.000 1.294 200 W CA -0.153 57.113 57.345 -0.131 0.000 1.246 200 W CB 0.550 29.874 29.460 -0.226 0.000 1.156 200 W HN 0.591 nan 8.180 nan 0.000 0.572 201 S N 2.685 118.446 115.700 0.102 0.000 2.645 201 S HA 0.520 4.990 4.470 -0.000 0.000 0.266 201 S C -2.389 172.116 174.600 -0.159 0.000 1.258 201 S CA -1.374 56.790 58.200 -0.060 0.000 0.990 201 S CB 1.007 64.145 63.200 -0.105 0.000 0.967 201 S HN 0.149 nan 8.310 nan 0.000 0.556 202 P HA 0.247 nan 4.420 nan 0.000 0.274 202 P C -0.891 176.278 177.300 -0.219 0.000 1.246 202 P CA -0.582 62.410 63.100 -0.180 0.000 0.795 202 P CB 0.249 31.882 31.700 -0.112 0.000 1.006 203 W N 0.651 121.850 121.300 -0.168 0.000 2.158 203 W HA 0.208 4.868 4.660 -0.000 0.000 0.339 203 W C 0.980 177.403 176.519 -0.160 0.000 1.294 203 W CA 0.207 57.427 57.345 -0.209 0.000 1.231 203 W CB -0.079 29.209 29.460 -0.286 0.000 1.143 203 W HN 0.285 nan 8.180 nan 0.000 0.571 204 S N 2.828 118.591 115.700 0.106 0.000 2.579 204 S HA 0.317 4.787 4.470 -0.000 0.000 0.275 204 S C -2.326 172.310 174.600 0.060 0.000 1.345 204 S CA -1.353 56.874 58.200 0.046 0.000 1.031 204 S CB 0.624 63.844 63.200 0.033 0.000 0.892 204 S HN 0.166 nan 8.310 nan 0.000 0.529 205 P HA 0.177 nan 4.420 nan 0.000 0.265 205 P C 0.559 177.889 177.300 0.051 0.000 1.187 205 P CA 0.454 63.579 63.100 0.042 0.000 0.766 205 P CB 0.035 31.757 31.700 0.037 0.000 0.820 206 G N 2.213 111.046 108.800 0.055 0.000 2.464 206 G HA2 0.205 4.165 3.960 -0.000 0.000 0.231 206 G HA3 0.205 4.165 3.960 -0.000 0.000 0.231 206 G C -0.862 174.086 174.900 0.079 0.000 1.267 206 G CA 0.055 45.202 45.100 0.078 0.000 0.863 206 G HN 0.507 nan 8.290 nan 0.000 0.559 207 L N 1.259 122.541 121.223 0.098 0.000 2.442 207 L HA 0.408 4.748 4.340 -0.000 0.000 0.261 207 L C -0.104 176.830 176.870 0.108 0.000 1.000 207 L CA -0.613 54.285 54.840 0.096 0.000 0.882 207 L CB 1.630 43.752 42.059 0.103 0.000 1.207 207 L HN 0.499 nan 8.230 nan 0.000 0.443 208 Q N 3.766 123.619 119.800 0.088 0.000 2.289 208 Q HA 0.564 4.904 4.340 -0.000 0.000 0.273 208 Q C -1.172 174.884 176.000 0.094 0.000 1.029 208 Q CA 0.990 56.845 55.803 0.085 0.000 0.896 208 Q CB 0.917 29.689 28.738 0.056 0.000 1.182 208 Q HN 0.600 nan 8.270 nan 0.000 0.385 209 L N 2.579 123.873 121.223 0.118 0.000 2.434 209 L HA 0.558 4.898 4.340 -0.000 0.000 0.260 209 L C -0.563 176.381 176.870 0.124 0.000 0.983 209 L CA -0.905 54.002 54.840 0.111 0.000 0.820 209 L CB 2.277 44.403 42.059 0.113 0.000 1.361 209 L HN 0.519 nan 8.230 nan 0.000 0.410 210 R N 2.940 123.498 120.500 0.097 0.000 2.215 210 R HA 0.333 4.673 4.340 -0.000 0.000 0.337 210 R C -2.435 173.913 176.300 0.081 0.000 1.010 210 R CA -1.722 54.438 56.100 0.098 0.000 0.871 210 R CB 0.695 31.039 30.300 0.073 0.000 1.134 210 R HN 0.270 nan 8.270 nan 0.000 0.477 211 P HA -0.054 nan 4.420 nan 0.000 0.265 211 P C -0.350 176.969 177.300 0.030 0.000 1.193 211 P CA 0.004 63.105 63.100 0.001 0.000 0.765 211 P CB 0.500 32.153 31.700 -0.078 0.000 0.823 212 T N 2.334 116.905 114.554 0.028 0.000 2.500 212 T HA 0.139 4.489 4.350 -0.000 0.000 0.241 212 T C 0.824 175.553 174.700 0.048 0.000 1.075 212 T CA 0.889 63.016 62.100 0.046 0.000 1.323 212 T CB -0.858 68.043 68.868 0.056 0.000 1.061 212 T HN 0.462 nan 8.240 nan 0.000 0.498 213 M N 0.000 119.631 119.600 0.052 0.000 2.572 213 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 213 M CA 0.000 55.333 55.300 0.055 0.000 0.988 213 M CB 0.000 32.634 32.600 0.057 0.000 1.302 213 M HN 0.000 nan 8.290 nan 0.000 0.411