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 2wf6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFKAVLFDLD GVITDTAEYH FRAWKALAEE IGINGVDRQF NEQLKGVSRE DATA SEQUENCE DSLQKILDLA DKKVSAEEFK ELAKRKNDNY VKMIQDVSPA DVYPGILQLL DATA SEQUENCE KDLRSNKIKI ALASASKNGP FLLERMNLTG YFDAIADPAE VAASKPAPDI DATA SEQUENCE FIAAAHAVGV APSESIGLED SQAGIQAIKD SGALPIGVGR PEDLGDDIVI DATA SEQUENCE VPDTSHYTLE FLKEVWLQ 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 0.000 175.992 176.300 -0.514 0.000 1.140 1 M CA 0.000 55.172 55.300 -0.213 0.000 0.988 1 M CB 0.000 32.401 32.600 -0.332 0.000 1.302 2 F N 2.060 121.254 119.950 -1.261 0.000 2.595 2 F HA 0.423 4.847 4.527 -0.172 0.000 0.359 2 F C 0.319 175.799 175.800 -0.533 0.000 1.147 2 F CA 0.196 57.470 58.000 -1.210 0.000 1.341 2 F CB 0.304 38.277 39.000 -1.712 0.000 1.104 2 F HN 0.689 nan 8.300 nan 0.000 0.603 3 K N 1.753 122.013 120.400 -0.233 0.000 2.402 3 K HA 0.563 4.778 4.320 -0.174 0.000 0.203 3 K C -0.403 176.168 176.600 -0.049 0.000 1.077 3 K CA 0.160 56.350 56.287 -0.161 0.000 1.051 3 K CB 0.951 33.394 32.500 -0.094 0.000 0.907 3 K HN 0.778 nan 8.250 nan 0.000 0.554 4 A N 0.678 123.517 122.820 0.031 0.000 2.594 4 A HA 0.605 4.820 4.320 -0.174 0.000 0.295 4 A C -1.374 176.253 177.584 0.070 0.000 1.071 4 A CA -0.603 51.470 52.037 0.061 0.000 0.685 4 A CB 1.681 20.710 19.000 0.048 0.000 1.285 4 A HN -0.088 nan 8.150 nan 0.000 0.405 5 V N 1.936 121.883 119.914 0.054 0.000 2.448 5 V HA 0.477 4.493 4.120 -0.174 0.000 0.295 5 V C -0.608 175.484 176.094 -0.003 0.000 1.025 5 V CA -0.315 61.928 62.300 -0.094 0.000 0.859 5 V CB 1.374 33.065 31.823 -0.221 0.000 0.988 5 V HN 0.696 nan 8.190 nan 0.000 0.431 6 L N 5.102 126.303 121.223 -0.037 0.000 2.276 6 L HA 0.559 4.794 4.340 -0.174 0.000 0.286 6 L C -0.964 175.995 176.870 0.150 0.000 1.024 6 L CA -0.148 54.796 54.840 0.173 0.000 0.826 6 L CB 0.722 42.963 42.059 0.303 0.000 1.211 6 L HN 0.434 nan 8.230 nan 0.000 0.422 7 F N 1.238 121.306 119.950 0.197 0.000 2.405 7 F HA 0.215 4.632 4.527 -0.183 0.000 0.355 7 F C 0.826 176.726 175.800 0.166 0.000 1.121 7 F CA -0.477 57.639 58.000 0.192 0.000 1.112 7 F CB 0.996 40.158 39.000 0.269 0.000 1.126 7 F HN 0.464 nan 8.300 nan 0.000 0.481 8 D N 2.617 123.215 120.400 0.331 0.000 2.378 8 D HA 0.056 4.591 4.640 -0.174 0.000 0.238 8 D C 0.580 177.038 176.300 0.262 0.000 1.180 8 D CA 0.210 54.359 54.000 0.248 0.000 0.895 8 D CB 0.925 41.881 40.800 0.259 0.000 1.192 8 D HN 0.565 nan 8.370 nan 0.000 0.438 9 L N 1.086 122.412 121.223 0.171 0.000 2.416 9 L HA 0.188 4.423 4.340 -0.174 0.000 0.188 9 L C 0.009 176.966 176.870 0.145 0.000 1.145 9 L CA -0.057 54.866 54.840 0.139 0.000 0.826 9 L CB 0.082 42.182 42.059 0.069 0.000 1.064 9 L HN 0.407 nan 8.230 nan 0.000 0.490 10 D N 0.871 121.362 120.400 0.152 0.000 2.371 10 D HA 0.237 4.772 4.640 -0.174 0.000 0.256 10 D C 0.830 177.239 176.300 0.181 0.000 1.193 10 D CA 1.075 55.177 54.000 0.170 0.000 0.881 10 D CB 1.060 42.012 40.800 0.254 0.000 1.143 10 D HN 0.589 nan 8.370 nan 0.000 0.473 11 G N 1.311 110.212 108.800 0.169 0.000 2.179 11 G HA2 -0.295 3.560 3.960 -0.174 0.000 0.260 11 G HA3 -0.295 3.560 3.960 -0.174 0.000 0.260 11 G C 0.803 175.956 174.900 0.422 0.000 0.977 11 G CA 0.340 45.614 45.100 0.289 0.000 0.641 11 G HN 0.477 nan 8.290 nan 0.000 0.533 12 V N -0.285 119.850 119.914 0.369 0.000 3.029 12 V HA 0.329 4.345 4.120 -0.174 0.000 0.230 12 V C 2.366 178.755 176.094 0.492 0.000 1.254 12 V CA 1.217 63.796 62.300 0.465 0.000 1.276 12 V CB -0.063 31.998 31.823 0.396 0.000 1.080 12 V HN 0.278 nan 8.190 nan 0.000 0.495 13 I N -0.340 120.403 120.570 0.288 0.000 2.584 13 I HA 0.057 4.122 4.170 -0.174 0.000 0.255 13 I C 1.095 177.176 176.117 -0.059 0.000 1.145 13 I CA 1.368 62.773 61.300 0.175 0.000 1.462 13 I CB 0.486 38.552 38.000 0.111 0.000 1.102 13 I HN 0.374 nan 8.210 nan 0.000 0.433 14 T N -1.562 112.793 114.554 -0.332 0.000 2.739 14 T HA 0.101 4.347 4.350 -0.174 0.000 0.303 14 T C -1.169 173.001 174.700 -0.884 0.000 1.389 14 T CA -0.616 61.026 62.100 -0.764 0.000 1.001 14 T CB 1.594 70.241 68.868 -0.368 0.000 1.436 14 T HN -0.083 nan 8.240 nan 0.000 0.500 15 D N 0.690 120.595 120.400 -0.825 0.000 2.504 15 D HA 0.151 4.686 4.640 -0.174 0.000 0.243 15 D C 1.711 177.865 176.300 -0.242 0.000 1.203 15 D CA 0.667 54.440 54.000 -0.378 0.000 0.847 15 D CB -0.135 40.557 40.800 -0.180 0.000 0.973 15 D HN 0.581 nan 8.370 nan 0.000 0.490 16 T N -3.638 110.801 114.554 -0.193 0.000 3.085 16 T HA 0.058 4.303 4.350 -0.174 0.000 0.263 16 T C 2.003 176.812 174.700 0.181 0.000 1.127 16 T CA 0.518 62.577 62.100 -0.069 0.000 1.103 16 T CB 0.073 68.960 68.868 0.031 0.000 0.921 16 T HN 0.098 nan 8.240 nan 0.000 0.510 17 A N 2.020 124.966 122.820 0.210 0.000 1.940 17 A HA -0.129 4.087 4.320 -0.174 0.000 0.219 17 A C 2.308 180.100 177.584 0.347 0.000 1.176 17 A CA 1.922 54.137 52.037 0.297 0.000 0.631 17 A CB -0.792 18.342 19.000 0.223 0.000 0.814 17 A HN 0.534 nan 8.150 nan 0.000 0.446 18 E N -0.932 119.451 120.200 0.305 0.000 2.077 18 E HA -0.192 4.053 4.350 -0.174 0.000 0.193 18 E C 1.671 178.595 176.600 0.538 0.000 0.989 18 E CA 1.584 58.233 56.400 0.416 0.000 0.800 18 E CB -0.421 29.490 29.700 0.352 0.000 0.746 18 E HN 0.655 nan 8.360 nan 0.000 0.452 19 Y N -0.035 120.386 120.300 0.202 0.000 2.263 19 Y HA -0.102 4.347 4.550 -0.169 0.000 0.292 19 Y C 2.495 178.505 175.900 0.183 0.000 1.130 19 Y CA 1.271 59.465 58.100 0.158 0.000 1.179 19 Y CB -0.815 37.708 38.460 0.106 0.000 0.998 19 Y HN 0.289 nan 8.280 nan 0.000 0.532 20 H N -1.467 117.838 119.070 0.391 0.000 2.352 20 H HA -0.192 4.258 4.556 -0.177 0.000 0.299 20 H C 2.194 177.706 175.328 0.308 0.000 1.097 20 H CA 1.661 57.803 56.048 0.157 0.000 1.311 20 H CB -0.838 28.988 29.762 0.108 0.000 1.377 20 H HN 0.329 nan 8.280 nan 0.000 0.504 21 F N 2.191 122.357 119.950 0.360 0.000 2.069 21 F HA -0.182 4.240 4.527 -0.174 0.000 0.298 21 F C 2.509 178.454 175.800 0.242 0.000 1.113 21 F CA 1.417 59.600 58.000 0.305 0.000 1.214 21 F CB -0.302 38.839 39.000 0.235 0.000 0.978 21 F HN -0.103 nan 8.300 nan 0.000 0.474 22 R N 0.188 120.628 120.500 -0.101 0.000 2.096 22 R HA -0.093 4.142 4.340 -0.174 0.000 0.235 22 R C 2.462 178.659 176.300 -0.172 0.000 1.127 22 R CA 1.247 57.173 56.100 -0.290 0.000 0.968 22 R CB -0.860 29.352 30.300 -0.148 0.000 0.861 22 R HN 0.426 nan 8.270 nan 0.000 0.440 23 A N 0.179 122.954 122.820 -0.074 0.000 1.898 23 A HA -0.146 4.069 4.320 -0.174 0.000 0.216 23 A C 1.797 179.306 177.584 -0.124 0.000 1.181 23 A CA 0.851 52.809 52.037 -0.131 0.000 0.620 23 A CB -0.788 18.117 19.000 -0.159 0.000 0.819 23 A HN 0.442 nan 8.150 nan 0.000 0.442 24 W N 0.059 121.372 121.300 0.021 0.000 2.388 24 W HA -0.081 4.472 4.660 -0.179 0.000 0.294 24 W C 2.410 178.923 176.519 -0.010 0.000 1.212 24 W CA 1.387 58.750 57.345 0.031 0.000 1.271 24 W CB 0.121 29.642 29.460 0.101 0.000 1.126 24 W HN 0.287 nan 8.180 nan 0.000 0.535 25 K N 0.604 121.083 120.400 0.132 0.000 2.057 25 K HA -0.167 4.048 4.320 -0.174 0.000 0.206 25 K C 2.186 178.780 176.600 -0.010 0.000 1.050 25 K CA 1.551 57.840 56.287 0.004 0.000 0.935 25 K CB -0.392 31.950 32.500 -0.265 0.000 0.715 25 K HN 0.062 nan 8.250 nan 0.000 0.439 26 A N 1.745 124.535 122.820 -0.051 0.000 1.908 26 A HA -0.186 4.030 4.320 -0.174 0.000 0.218 26 A C 2.145 179.723 177.584 -0.011 0.000 1.181 26 A CA 1.553 53.562 52.037 -0.048 0.000 0.627 26 A CB -0.694 18.259 19.000 -0.078 0.000 0.818 26 A HN 0.467 nan 8.150 nan 0.000 0.445 27 L N -0.732 120.504 121.223 0.020 0.000 1.994 27 L HA -0.136 4.099 4.340 -0.174 0.000 0.208 27 L C 2.862 179.777 176.870 0.076 0.000 1.071 27 L CA 1.663 56.533 54.840 0.051 0.000 0.745 27 L CB -0.459 41.664 42.059 0.107 0.000 0.892 27 L HN 0.388 nan 8.230 nan 0.000 0.431 28 A N -0.272 122.617 122.820 0.115 0.000 1.892 28 A HA -0.304 3.911 4.320 -0.174 0.000 0.218 28 A C 2.019 179.621 177.584 0.029 0.000 1.188 28 A CA 2.215 54.297 52.037 0.075 0.000 0.631 28 A CB -0.728 18.317 19.000 0.075 0.000 0.822 28 A HN 0.590 nan 8.150 nan 0.000 0.447 29 E N -0.326 119.885 120.200 0.018 0.000 2.150 29 E HA -0.140 4.105 4.350 -0.174 0.000 0.193 29 E C 1.958 178.558 176.600 -0.000 0.000 0.985 29 E CA 1.228 57.629 56.400 0.002 0.000 0.814 29 E CB -0.151 29.545 29.700 -0.008 0.000 0.752 29 E HN 0.745 nan 8.360 nan 0.000 0.466 30 E N 0.115 120.316 120.200 0.001 0.000 2.153 30 E HA -0.157 4.088 4.350 -0.174 0.000 0.194 30 E C 1.714 178.315 176.600 0.002 0.000 0.988 30 E CA 1.148 57.547 56.400 -0.002 0.000 0.811 30 E CB -0.148 29.549 29.700 -0.006 0.000 0.746 30 E HN 0.489 nan 8.360 nan 0.000 0.466 31 I N -3.843 116.732 120.570 0.009 0.000 3.861 31 I HA 0.380 4.446 4.170 -0.174 0.000 0.329 31 I C 0.945 177.065 176.117 0.005 0.000 1.321 31 I CA 0.275 61.581 61.300 0.010 0.000 1.126 31 I CB 0.292 38.303 38.000 0.018 0.000 1.018 31 I HN 0.049 nan 8.210 nan 0.000 0.407 32 G N 2.388 111.189 108.800 0.000 0.000 2.147 32 G HA2 -0.233 3.622 3.960 -0.174 0.000 0.244 32 G HA3 -0.233 3.622 3.960 -0.174 0.000 0.244 32 G C -0.114 174.779 174.900 -0.012 0.000 1.005 32 G CA 0.110 45.207 45.100 -0.005 0.000 0.713 32 G HN 0.508 nan 8.290 nan 0.000 0.515 33 I N 0.197 120.758 120.570 -0.015 0.000 2.355 33 I HA 0.297 4.362 4.170 -0.174 0.000 0.288 33 I C 0.670 176.764 176.117 -0.039 0.000 0.999 33 I CA -0.699 60.580 61.300 -0.035 0.000 1.163 33 I CB 1.385 39.360 38.000 -0.042 0.000 1.316 33 I HN 0.134 nan 8.210 nan 0.000 0.454 34 N N 3.579 122.250 118.700 -0.047 0.000 2.203 34 N HA 0.091 4.726 4.740 -0.174 0.000 0.207 34 N C 1.621 177.103 175.510 -0.048 0.000 1.130 34 N CA -0.101 52.930 53.050 -0.033 0.000 0.861 34 N CB 0.819 39.295 38.487 -0.018 0.000 1.005 34 N HN 0.782 nan 8.380 nan 0.000 0.507 35 G N 0.154 108.882 108.800 -0.119 0.000 2.920 35 G HA2 -0.013 3.843 3.960 -0.174 0.000 0.208 35 G HA3 -0.013 3.843 3.960 -0.174 0.000 0.208 35 G C 0.395 175.178 174.900 -0.195 0.000 1.159 35 G CA 0.022 45.012 45.100 -0.183 0.000 0.784 35 G HN 0.099 nan 8.290 nan 0.000 0.535 36 V N 3.138 123.009 119.914 -0.073 0.000 2.229 36 V HA 0.178 4.193 4.120 -0.174 0.000 0.245 36 V C -0.114 176.188 176.094 0.346 0.000 1.243 36 V CA -0.616 61.792 62.300 0.180 0.000 1.176 36 V CB -0.479 31.486 31.823 0.238 0.000 1.323 36 V HN 0.444 nan 8.190 nan 0.000 0.499 37 D N 3.012 123.619 120.400 0.345 0.000 2.569 37 D HA 0.313 4.849 4.640 -0.174 0.000 0.266 37 D C 1.125 177.585 176.300 0.267 0.000 1.164 37 D CA -0.992 53.224 54.000 0.360 0.000 1.071 37 D CB 0.926 41.848 40.800 0.203 0.000 1.183 37 D HN 0.010 nan 8.370 nan 0.000 0.613 38 R N -1.004 119.523 120.500 0.045 0.000 2.096 38 R HA -0.156 4.079 4.340 -0.174 0.000 0.235 38 R C 2.134 178.358 176.300 -0.127 0.000 1.127 38 R CA 1.504 57.427 56.100 -0.295 0.000 0.968 38 R CB -0.252 29.892 30.300 -0.260 0.000 0.861 38 R HN 0.624 nan 8.270 nan 0.000 0.440 39 Q N 0.156 119.955 119.800 -0.003 0.000 2.050 39 Q HA -0.210 4.025 4.340 -0.174 0.000 0.202 39 Q C 1.879 177.909 176.000 0.049 0.000 0.980 39 Q CA 1.607 57.421 55.803 0.018 0.000 0.840 39 Q CB -0.165 28.602 28.738 0.048 0.000 0.898 39 Q HN 0.278 nan 8.270 nan 0.000 0.424 40 F N 1.881 121.828 119.950 -0.003 0.000 2.171 40 F HA -0.194 4.229 4.527 -0.174 0.000 0.300 40 F C 1.984 177.784 175.800 -0.000 0.000 1.090 40 F CA 1.762 59.767 58.000 0.008 0.000 1.293 40 F CB -0.474 38.548 39.000 0.037 0.000 1.013 40 F HN 0.216 nan 8.300 nan 0.000 0.486 41 N N 0.340 119.040 118.700 0.001 0.000 2.364 41 N HA -0.189 4.447 4.740 -0.174 0.000 0.183 41 N C 1.472 176.878 175.510 -0.174 0.000 1.022 41 N CA 1.001 54.008 53.050 -0.071 0.000 0.883 41 N CB -0.113 38.337 38.487 -0.062 0.000 0.965 41 N HN 0.370 nan 8.380 nan 0.000 0.438 42 E N 0.884 120.976 120.200 -0.180 0.000 2.204 42 E HA -0.170 4.075 4.350 -0.174 0.000 0.195 42 E C 1.593 178.078 176.600 -0.191 0.000 0.990 42 E CA 0.864 57.175 56.400 -0.148 0.000 0.821 42 E CB -0.157 29.477 29.700 -0.110 0.000 0.750 42 E HN 0.631 nan 8.360 nan 0.000 0.477 43 Q N -0.253 119.349 119.800 -0.330 0.000 2.378 43 Q HA 0.051 4.286 4.340 -0.174 0.000 0.205 43 Q C 2.041 177.840 176.000 -0.336 0.000 0.954 43 Q CA 0.421 56.005 55.803 -0.365 0.000 0.901 43 Q CB 0.186 28.594 28.738 -0.549 0.000 0.981 43 Q HN 0.265 nan 8.270 nan 0.000 0.483 44 L N 0.040 121.069 121.223 -0.322 0.000 2.463 44 L HA 0.090 4.326 4.340 -0.174 0.000 0.219 44 L C 0.428 177.226 176.870 -0.120 0.000 1.088 44 L CA 0.076 54.775 54.840 -0.234 0.000 0.849 44 L CB 0.116 42.048 42.059 -0.213 0.000 1.012 44 L HN -0.016 nan 8.230 nan 0.000 0.468 45 K N 0.817 121.171 120.400 -0.075 0.000 2.448 45 K HA 0.189 4.405 4.320 -0.174 0.000 0.278 45 K C 1.112 177.699 176.600 -0.021 0.000 1.009 45 K CA 0.770 57.047 56.287 -0.017 0.000 0.995 45 K CB 0.433 32.936 32.500 0.006 0.000 0.917 45 K HN 0.240 nan 8.250 nan 0.000 0.481 46 G N 1.107 109.904 108.800 -0.004 0.000 2.253 46 G HA2 -0.260 3.595 3.960 -0.174 0.000 0.251 46 G HA3 -0.260 3.595 3.960 -0.174 0.000 0.251 46 G C 0.184 175.076 174.900 -0.012 0.000 0.998 46 G CA 0.059 45.166 45.100 0.012 0.000 0.621 46 G HN 0.434 nan 8.290 nan 0.000 0.524 47 V N 2.443 122.330 119.914 -0.046 0.000 2.607 47 V HA 0.586 4.601 4.120 -0.174 0.000 0.289 47 V C 1.413 177.478 176.094 -0.047 0.000 1.053 47 V CA 0.068 62.336 62.300 -0.053 0.000 0.996 47 V CB 1.525 33.291 31.823 -0.095 0.000 0.995 47 V HN 1.041 nan 8.190 nan 0.000 0.476 48 S N 5.105 120.794 115.700 -0.018 0.000 2.580 48 S HA 0.080 4.446 4.470 -0.174 0.000 0.261 48 S C 1.259 175.889 174.600 0.051 0.000 1.366 48 S CA 0.240 58.448 58.200 0.013 0.000 0.996 48 S CB 0.445 63.664 63.200 0.032 0.000 0.902 48 S HN 0.725 nan 8.310 nan 0.000 0.566 49 R N 0.533 121.104 120.500 0.118 0.000 2.070 49 R HA -0.132 4.103 4.340 -0.174 0.000 0.233 49 R C 2.027 178.466 176.300 0.231 0.000 1.137 49 R CA 2.066 58.331 56.100 0.275 0.000 0.945 49 R CB -0.532 29.899 30.300 0.218 0.000 0.845 49 R HN 0.823 nan 8.270 nan 0.000 0.430 50 E N 0.387 120.698 120.200 0.185 0.000 2.072 50 E HA -0.137 4.108 4.350 -0.174 0.000 0.191 50 E C 1.639 178.358 176.600 0.200 0.000 0.985 50 E CA 1.408 57.965 56.400 0.261 0.000 0.801 50 E CB -0.107 29.794 29.700 0.335 0.000 0.750 50 E HN 0.351 nan 8.360 nan 0.000 0.452 51 D N -0.333 120.120 120.400 0.088 0.000 2.178 51 D HA -0.071 4.464 4.640 -0.174 0.000 0.201 51 D C 1.837 178.084 176.300 -0.088 0.000 0.980 51 D CA 0.876 54.889 54.000 0.022 0.000 0.842 51 D CB -0.212 40.588 40.800 0.000 0.000 0.948 51 D HN 0.007 nan 8.370 nan 0.000 0.472 52 S N 0.467 116.034 115.700 -0.221 0.000 2.355 52 S HA -0.115 4.250 4.470 -0.174 0.000 0.222 52 S C 1.825 176.014 174.600 -0.685 0.000 1.031 52 S CA 0.347 58.215 58.200 -0.553 0.000 0.993 52 S CB -0.235 62.416 63.200 -0.915 0.000 0.859 52 S HN 0.169 nan 8.310 nan 0.000 0.453 53 L N 1.964 122.809 121.223 -0.629 0.000 2.046 53 L HA -0.096 4.139 4.340 -0.174 0.000 0.208 53 L C 2.312 179.122 176.870 -0.100 0.000 1.077 53 L CA 1.869 56.469 54.840 -0.401 0.000 0.747 53 L CB -0.936 40.921 42.059 -0.337 0.000 0.896 53 L HN 0.169 nan 8.230 nan 0.000 0.432 54 Q N -0.045 119.803 119.800 0.080 0.000 2.084 54 Q HA -0.211 4.024 4.340 -0.174 0.000 0.202 54 Q C 2.226 178.266 176.000 0.066 0.000 0.978 54 Q CA 1.889 57.794 55.803 0.171 0.000 0.844 54 Q CB -0.144 28.705 28.738 0.185 0.000 0.898 54 Q HN 0.499 nan 8.270 nan 0.000 0.426 55 K N -0.345 120.061 120.400 0.010 0.000 2.103 55 K HA -0.125 4.090 4.320 -0.174 0.000 0.207 55 K C 2.063 178.750 176.600 0.144 0.000 1.048 55 K CA 1.478 57.805 56.287 0.065 0.000 0.930 55 K CB -0.212 32.295 32.500 0.012 0.000 0.716 55 K HN 0.287 nan 8.250 nan 0.000 0.444 56 I N 1.060 121.662 120.570 0.053 0.000 2.202 56 I HA -0.284 3.781 4.170 -0.174 0.000 0.242 56 I C 2.184 178.294 176.117 -0.012 0.000 1.091 56 I CA 1.123 62.433 61.300 0.017 0.000 1.368 56 I CB -0.235 37.744 38.000 -0.035 0.000 1.058 56 I HN 0.104 nan 8.210 nan 0.000 0.410 57 L N 0.250 121.485 121.223 0.019 0.000 2.042 57 L HA -0.250 3.985 4.340 -0.174 0.000 0.210 57 L C 2.136 179.024 176.870 0.029 0.000 1.076 57 L CA 1.320 56.183 54.840 0.038 0.000 0.749 57 L CB -0.721 41.395 42.059 0.095 0.000 0.893 57 L HN 0.261 nan 8.230 nan 0.000 0.432 58 D N -0.090 120.336 120.400 0.043 0.000 2.144 58 D HA -0.164 4.371 4.640 -0.174 0.000 0.200 58 D C 2.064 178.377 176.300 0.021 0.000 0.978 58 D CA 0.847 54.870 54.000 0.039 0.000 0.833 58 D CB -0.186 40.647 40.800 0.054 0.000 0.961 58 D HN 0.115 nan 8.370 nan 0.000 0.470 59 L N 0.887 122.113 121.223 0.005 0.000 2.051 59 L HA -0.169 4.067 4.340 -0.174 0.000 0.214 59 L C 1.701 178.523 176.870 -0.080 0.000 1.076 59 L CA 1.989 56.784 54.840 -0.075 0.000 0.758 59 L CB -0.459 41.413 42.059 -0.312 0.000 0.890 59 L HN -0.009 nan 8.230 nan 0.000 0.433 60 A N -0.606 122.175 122.820 -0.065 0.000 2.379 60 A HA 0.147 4.362 4.320 -0.174 0.000 0.236 60 A C 0.439 178.012 177.584 -0.019 0.000 1.272 60 A CA 0.420 52.428 52.037 -0.048 0.000 0.886 60 A CB -0.788 18.183 19.000 -0.049 0.000 0.962 60 A HN 0.713 nan 8.150 nan 0.000 0.504 61 D N -0.275 120.121 120.400 -0.007 0.000 2.702 61 D HA -0.243 4.292 4.640 -0.174 0.000 0.233 61 D C -0.068 176.238 176.300 0.010 0.000 1.164 61 D CA 1.535 55.538 54.000 0.005 0.000 0.638 61 D CB -1.643 39.158 40.800 0.003 0.000 1.041 61 D HN 0.625 nan 8.370 nan 0.000 0.422 62 K N 0.242 120.652 120.400 0.016 0.000 2.159 62 K HA 0.443 4.658 4.320 -0.174 0.000 0.266 62 K C -0.288 176.337 176.600 0.041 0.000 0.975 62 K CA -0.754 55.548 56.287 0.024 0.000 0.865 62 K CB 1.069 33.583 32.500 0.023 0.000 1.087 62 K HN 0.022 nan 8.250 nan 0.000 0.446 63 K N 2.423 122.847 120.400 0.040 0.000 2.207 63 K HA 0.386 4.601 4.320 -0.174 0.000 0.255 63 K C -0.907 175.730 176.600 0.060 0.000 0.941 63 K CA -0.903 55.414 56.287 0.050 0.000 0.825 63 K CB 2.004 34.523 32.500 0.031 0.000 1.119 63 K HN 0.454 nan 8.250 nan 0.000 0.430 64 V N -1.210 118.757 119.914 0.088 0.000 3.102 64 V HA 0.600 4.616 4.120 -0.174 0.000 0.312 64 V C -0.056 176.093 176.094 0.093 0.000 1.135 64 V CA -1.055 61.301 62.300 0.094 0.000 1.022 64 V CB 1.684 33.583 31.823 0.126 0.000 1.056 64 V HN 0.869 nan 8.190 nan 0.000 0.436 65 S N 1.652 117.399 115.700 0.080 0.000 2.584 65 S HA 0.515 4.880 4.470 -0.174 0.000 0.270 65 S C 1.419 176.078 174.600 0.098 0.000 1.346 65 S CA 0.171 58.412 58.200 0.067 0.000 1.018 65 S CB 1.074 64.305 63.200 0.052 0.000 0.899 65 S HN 2.054 nan 8.310 nan 0.000 0.542 66 A N 0.906 123.761 122.820 0.060 0.000 1.940 66 A HA -0.134 4.081 4.320 -0.174 0.000 0.219 66 A C 2.166 179.821 177.584 0.119 0.000 1.176 66 A CA 1.778 53.852 52.037 0.062 0.000 0.631 66 A CB -1.188 17.816 19.000 0.007 0.000 0.814 66 A HN 1.029 nan 8.150 nan 0.000 0.446 67 E N -0.374 119.878 120.200 0.086 0.000 2.051 67 E HA -0.257 3.988 4.350 -0.174 0.000 0.192 67 E C 2.028 178.688 176.600 0.100 0.000 0.991 67 E CA 1.415 57.864 56.400 0.081 0.000 0.799 67 E CB -0.186 29.546 29.700 0.052 0.000 0.748 67 E HN 0.759 nan 8.360 nan 0.000 0.449 68 E N -0.557 119.706 120.200 0.105 0.000 2.106 68 E HA -0.186 4.059 4.350 -0.174 0.000 0.192 68 E C 1.867 178.545 176.600 0.130 0.000 0.984 68 E CA 0.845 57.303 56.400 0.096 0.000 0.806 68 E CB -0.211 29.538 29.700 0.082 0.000 0.750 68 E HN 0.333 nan 8.360 nan 0.000 0.458 69 F N 1.681 121.653 119.950 0.037 0.000 2.102 69 F HA -0.183 4.240 4.527 -0.174 0.000 0.298 69 F C 2.338 178.172 175.800 0.057 0.000 1.105 69 F CA 1.868 59.898 58.000 0.049 0.000 1.239 69 F CB -0.057 38.968 39.000 0.040 0.000 0.991 69 F HN -0.138 nan 8.300 nan 0.000 0.474 70 K N 0.253 120.840 120.400 0.311 0.000 2.063 70 K HA -0.259 3.956 4.320 -0.174 0.000 0.208 70 K C 2.290 178.929 176.600 0.065 0.000 1.048 70 K CA 1.724 58.124 56.287 0.189 0.000 0.928 70 K CB -0.405 32.191 32.500 0.160 0.000 0.713 70 K HN 0.288 nan 8.250 nan 0.000 0.442 71 E N 1.029 121.259 120.200 0.050 0.000 2.077 71 E HA -0.184 4.062 4.350 -0.174 0.000 0.193 71 E C 2.078 178.667 176.600 -0.018 0.000 0.989 71 E CA 1.100 57.510 56.400 0.015 0.000 0.800 71 E CB -0.102 29.610 29.700 0.020 0.000 0.746 71 E HN 0.372 nan 8.360 nan 0.000 0.452 72 L N 0.318 121.518 121.223 -0.040 0.000 2.046 72 L HA -0.161 4.074 4.340 -0.174 0.000 0.208 72 L C 2.773 179.597 176.870 -0.077 0.000 1.077 72 L CA 1.239 56.042 54.840 -0.062 0.000 0.747 72 L CB -0.557 41.454 42.059 -0.081 0.000 0.896 72 L HN 0.106 nan 8.230 nan 0.000 0.432 73 A N 0.116 122.867 122.820 -0.115 0.000 1.902 73 A HA -0.268 3.948 4.320 -0.174 0.000 0.217 73 A C 2.393 179.941 177.584 -0.059 0.000 1.181 73 A CA 2.069 54.071 52.037 -0.057 0.000 0.623 73 A CB -0.471 18.502 19.000 -0.044 0.000 0.818 73 A HN 0.349 nan 8.150 nan 0.000 0.443 74 K N -0.502 119.875 120.400 -0.038 0.000 2.057 74 K HA -0.162 4.054 4.320 -0.174 0.000 0.207 74 K C 2.342 178.904 176.600 -0.063 0.000 1.049 74 K CA 1.413 57.678 56.287 -0.036 0.000 0.931 74 K CB -0.212 32.279 32.500 -0.014 0.000 0.714 74 K HN 0.424 nan 8.250 nan 0.000 0.440 75 R N 0.852 121.311 120.500 -0.068 0.000 2.073 75 R HA -0.147 4.088 4.340 -0.174 0.000 0.234 75 R C 2.365 178.592 176.300 -0.122 0.000 1.134 75 R CA 1.568 57.621 56.100 -0.078 0.000 0.952 75 R CB -0.145 30.119 30.300 -0.061 0.000 0.850 75 R HN 0.060 nan 8.270 nan 0.000 0.433 76 K N 0.763 121.050 120.400 -0.189 0.000 2.057 76 K HA -0.193 4.023 4.320 -0.174 0.000 0.207 76 K C 1.639 178.079 176.600 -0.267 0.000 1.049 76 K CA 1.983 58.068 56.287 -0.336 0.000 0.931 76 K CB -0.421 31.648 32.500 -0.719 0.000 0.714 76 K HN 0.123 nan 8.250 nan 0.000 0.440 77 N N 1.350 119.934 118.700 -0.193 0.000 2.120 77 N HA -0.147 4.488 4.740 -0.174 0.000 0.188 77 N C 1.312 176.803 175.510 -0.031 0.000 1.024 77 N CA 1.855 54.861 53.050 -0.074 0.000 0.852 77 N CB -0.187 38.277 38.487 -0.038 0.000 1.003 77 N HN 0.159 nan 8.380 nan 0.000 0.424 78 D N -0.328 120.034 120.400 -0.064 0.000 2.123 78 D HA -0.163 4.372 4.640 -0.174 0.000 0.196 78 D C 1.563 177.817 176.300 -0.077 0.000 0.992 78 D CA 0.822 54.781 54.000 -0.068 0.000 0.833 78 D CB -0.616 40.145 40.800 -0.065 0.000 0.954 78 D HN 0.372 nan 8.370 nan 0.000 0.455 79 N N -0.149 118.501 118.700 -0.083 0.000 2.084 79 N HA -0.213 4.422 4.740 -0.174 0.000 0.190 79 N C 1.802 177.261 175.510 -0.085 0.000 1.030 79 N CA 0.991 53.985 53.050 -0.093 0.000 0.849 79 N CB -0.514 37.908 38.487 -0.108 0.000 1.012 79 N HN 0.198 nan 8.380 nan 0.000 0.423 80 Y N 0.588 120.778 120.300 -0.183 0.000 2.181 80 Y HA -0.114 4.329 4.550 -0.179 0.000 0.288 80 Y C 2.146 177.976 175.900 -0.116 0.000 1.146 80 Y CA 1.423 59.422 58.100 -0.170 0.000 1.164 80 Y CB -0.478 37.862 38.460 -0.199 0.000 0.982 80 Y HN -0.052 nan 8.280 nan 0.000 0.515 81 V N 0.683 120.500 119.914 -0.162 0.000 2.407 81 V HA -0.301 3.714 4.120 -0.174 0.000 0.248 81 V C 2.290 178.243 176.094 -0.236 0.000 1.055 81 V CA 2.232 64.382 62.300 -0.249 0.000 1.049 81 V CB -0.556 31.157 31.823 -0.184 0.000 0.662 81 V HN 0.340 nan 8.190 nan 0.000 0.455 82 K N -0.576 119.719 120.400 -0.174 0.000 2.057 82 K HA -0.157 4.058 4.320 -0.174 0.000 0.207 82 K C 2.195 178.708 176.600 -0.145 0.000 1.049 82 K CA 1.667 57.872 56.287 -0.137 0.000 0.931 82 K CB -0.270 32.163 32.500 -0.111 0.000 0.714 82 K HN 0.386 nan 8.250 nan 0.000 0.440 83 M N 0.660 120.138 119.600 -0.203 0.000 2.149 83 M HA -0.161 4.214 4.480 -0.174 0.000 0.261 83 M C 2.082 178.330 176.300 -0.086 0.000 1.064 83 M CA 1.559 56.731 55.300 -0.213 0.000 1.102 83 M CB -0.421 31.984 32.600 -0.324 0.000 1.369 83 M HN 0.238 nan 8.290 nan 0.000 0.408 84 I N -2.720 117.750 120.570 -0.167 0.000 3.793 84 I HA -0.013 4.053 4.170 -0.174 0.000 0.315 84 I C 1.652 177.810 176.117 0.069 0.000 1.275 84 I CA 0.051 61.315 61.300 -0.060 0.000 1.214 84 I CB -0.338 37.531 38.000 -0.218 0.000 1.018 84 I HN 0.150 nan 8.210 nan 0.000 0.439 85 Q N 1.638 121.472 119.800 0.057 0.000 2.181 85 Q HA -0.167 4.068 4.340 -0.174 0.000 0.205 85 Q C 0.985 177.031 176.000 0.077 0.000 0.980 85 Q CA 1.530 57.409 55.803 0.127 0.000 0.862 85 Q CB -0.290 28.484 28.738 0.060 0.000 0.905 85 Q HN 0.618 nan 8.270 nan 0.000 0.429 86 D N -0.151 120.273 120.400 0.040 0.000 2.328 86 D HA 0.046 4.581 4.640 -0.174 0.000 0.221 86 D C -0.034 176.266 176.300 -0.001 0.000 1.072 86 D CA -0.049 53.963 54.000 0.019 0.000 0.850 86 D CB 0.415 41.228 40.800 0.022 0.000 0.922 86 D HN -0.064 nan 8.370 nan 0.000 0.516 87 V N 1.390 121.296 119.914 -0.015 0.000 2.694 87 V HA 0.110 4.125 4.120 -0.174 0.000 0.306 87 V C 0.895 176.939 176.094 -0.083 0.000 1.054 87 V CA 0.321 62.582 62.300 -0.065 0.000 1.161 87 V CB 0.852 32.615 31.823 -0.101 0.000 0.916 87 V HN 0.246 nan 8.190 nan 0.000 0.490 88 S N 4.329 119.984 115.700 -0.075 0.000 2.720 88 S HA 0.587 4.952 4.470 -0.174 0.000 0.287 88 S C -2.423 172.142 174.600 -0.058 0.000 1.168 88 S CA -1.314 56.846 58.200 -0.066 0.000 0.832 88 S CB 1.962 65.138 63.200 -0.041 0.000 1.166 88 S HN 0.351 nan 8.310 nan 0.000 0.493 89 P HA 0.059 nan 4.420 nan 0.000 0.219 89 P C 1.352 178.642 177.300 -0.017 0.000 1.146 89 P CA 1.792 64.877 63.100 -0.024 0.000 0.808 89 P CB -0.245 31.450 31.700 -0.008 0.000 0.779 90 A N -0.396 122.415 122.820 -0.015 0.000 2.121 90 A HA -0.162 4.054 4.320 -0.174 0.000 0.218 90 A C 1.709 179.289 177.584 -0.006 0.000 1.154 90 A CA 1.493 53.528 52.037 -0.004 0.000 0.679 90 A CB -0.924 18.076 19.000 -0.001 0.000 0.795 90 A HN 0.116 nan 8.150 nan 0.000 0.458 91 D N -0.403 119.978 120.400 -0.032 0.000 2.339 91 D HA 0.119 4.654 4.640 -0.174 0.000 0.217 91 D C 0.210 176.465 176.300 -0.075 0.000 1.050 91 D CA 0.116 54.081 54.000 -0.059 0.000 0.856 91 D CB 0.188 40.924 40.800 -0.105 0.000 0.922 91 D HN 0.161 nan 8.370 nan 0.000 0.518 92 V N 1.841 121.733 119.914 -0.036 0.000 2.673 92 V HA -0.107 3.909 4.120 -0.174 0.000 0.303 92 V C 0.659 176.806 176.094 0.089 0.000 1.046 92 V CA -0.007 62.287 62.300 -0.010 0.000 1.126 92 V CB -0.191 31.634 31.823 0.004 0.000 0.934 92 V HN 0.135 nan 8.190 nan 0.000 0.487 93 Y N 5.804 126.124 120.300 0.033 0.000 2.457 93 Y HA 0.114 4.667 4.550 0.005 0.000 0.341 93 Y C -1.295 174.632 175.900 0.044 0.000 1.240 93 Y CA -1.891 56.236 58.100 0.045 0.000 1.437 93 Y CB 0.786 39.292 38.460 0.078 0.000 1.328 93 Y HN 0.476 nan 8.280 nan 0.000 0.588 94 P HA -0.051 nan 4.420 nan 0.000 0.266 94 P C 0.600 177.953 177.300 0.088 0.000 1.195 94 P CA 1.283 64.433 63.100 0.083 0.000 0.768 94 P CB 0.796 32.504 31.700 0.014 0.000 0.838 95 G N 2.864 111.706 108.800 0.071 0.000 2.284 95 G HA2 -0.301 3.555 3.960 -0.174 0.000 0.247 95 G HA3 -0.301 3.555 3.960 -0.174 0.000 0.247 95 G C 0.981 175.953 174.900 0.119 0.000 1.012 95 G CA 0.216 45.368 45.100 0.088 0.000 0.618 95 G HN 0.450 nan 8.290 nan 0.000 0.521 96 I N 0.453 121.109 120.570 0.143 0.000 2.233 96 I HA 0.006 4.072 4.170 -0.174 0.000 0.243 96 I C 2.721 178.832 176.117 -0.010 0.000 1.093 96 I CA 1.761 63.147 61.300 0.143 0.000 1.380 96 I CB -1.121 36.992 38.000 0.189 0.000 1.067 96 I HN 0.335 nan 8.210 nan 0.000 0.413 97 L N 0.953 122.140 121.223 -0.061 0.000 2.012 97 L HA -0.240 3.995 4.340 -0.174 0.000 0.210 97 L C 2.548 179.294 176.870 -0.207 0.000 1.073 97 L CA 1.925 56.643 54.840 -0.203 0.000 0.748 97 L CB -0.869 41.109 42.059 -0.134 0.000 0.891 97 L HN 0.173 nan 8.230 nan 0.000 0.431 98 Q N -0.891 118.861 119.800 -0.080 0.000 2.124 98 Q HA -0.196 4.040 4.340 -0.174 0.000 0.202 98 Q C 2.095 178.080 176.000 -0.027 0.000 0.977 98 Q CA 1.956 57.732 55.803 -0.045 0.000 0.850 98 Q CB -0.571 28.166 28.738 -0.003 0.000 0.901 98 Q HN 0.522 nan 8.270 nan 0.000 0.429 99 L N -0.338 120.892 121.223 0.013 0.000 2.012 99 L HA -0.155 4.080 4.340 -0.174 0.000 0.210 99 L C 1.920 178.799 176.870 0.015 0.000 1.073 99 L CA 1.765 56.645 54.840 0.065 0.000 0.748 99 L CB -0.655 41.501 42.059 0.161 0.000 0.891 99 L HN 0.362 nan 8.230 nan 0.000 0.431 100 L N -0.675 120.481 121.223 -0.112 0.000 2.012 100 L HA -0.266 3.969 4.340 -0.174 0.000 0.210 100 L C 2.622 179.419 176.870 -0.121 0.000 1.073 100 L CA 1.759 56.463 54.840 -0.225 0.000 0.748 100 L CB -0.665 41.038 42.059 -0.592 0.000 0.891 100 L HN 0.249 nan 8.230 nan 0.000 0.431 101 K N -0.182 120.124 120.400 -0.156 0.000 2.063 101 K HA -0.187 4.028 4.320 -0.174 0.000 0.208 101 K C 1.765 178.385 176.600 0.034 0.000 1.048 101 K CA 1.688 57.986 56.287 0.019 0.000 0.928 101 K CB -0.216 32.288 32.500 0.007 0.000 0.713 101 K HN 0.281 nan 8.250 nan 0.000 0.442 102 D N 0.865 121.275 120.400 0.016 0.000 2.144 102 D HA -0.100 4.435 4.640 -0.174 0.000 0.200 102 D C 1.962 178.279 176.300 0.028 0.000 0.978 102 D CA 0.891 54.907 54.000 0.027 0.000 0.833 102 D CB -0.174 40.649 40.800 0.038 0.000 0.961 102 D HN 0.109 nan 8.370 nan 0.000 0.470 103 L N 0.524 121.771 121.223 0.040 0.000 2.017 103 L HA -0.141 4.094 4.340 -0.174 0.000 0.208 103 L C 2.608 179.486 176.870 0.013 0.000 1.073 103 L CA 1.177 56.040 54.840 0.038 0.000 0.745 103 L CB -0.283 41.822 42.059 0.077 0.000 0.894 103 L HN -0.043 nan 8.230 nan 0.000 0.432 104 R N -0.731 119.787 120.500 0.030 0.000 2.081 104 R HA -0.157 4.078 4.340 -0.174 0.000 0.235 104 R C 2.557 178.863 176.300 0.009 0.000 1.131 104 R CA 1.559 57.674 56.100 0.026 0.000 0.960 104 R CB -0.574 29.764 30.300 0.064 0.000 0.856 104 R HN 0.249 nan 8.270 nan 0.000 0.436 105 S N 0.899 116.608 115.700 0.015 0.000 2.399 105 S HA -0.072 4.293 4.470 -0.174 0.000 0.231 105 S C 1.339 175.928 174.600 -0.017 0.000 1.022 105 S CA 1.090 59.292 58.200 0.003 0.000 0.983 105 S CB -0.115 63.091 63.200 0.009 0.000 0.803 105 S HN 0.339 nan 8.310 nan 0.000 0.480 106 N N 0.792 119.474 118.700 -0.030 0.000 2.268 106 N HA 0.128 4.763 4.740 -0.174 0.000 0.204 106 N C -0.458 175.002 175.510 -0.083 0.000 1.124 106 N CA 0.080 53.092 53.050 -0.064 0.000 0.838 106 N CB 0.258 38.693 38.487 -0.087 0.000 0.994 106 N HN 0.399 nan 8.380 nan 0.000 0.489 107 K N 0.510 120.876 120.400 -0.056 0.000 3.069 107 K HA -0.158 4.057 4.320 -0.174 0.000 0.267 107 K C -0.605 175.950 176.600 -0.076 0.000 1.082 107 K CA 0.537 56.791 56.287 -0.056 0.000 0.782 107 K CB -1.513 30.954 32.500 -0.055 0.000 1.230 107 K HN 0.302 nan 8.250 nan 0.000 0.488 108 I N 1.778 122.302 120.570 -0.077 0.000 2.331 108 I HA 0.124 4.189 4.170 -0.174 0.000 0.292 108 I C 0.749 176.857 176.117 -0.015 0.000 0.998 108 I CA -0.866 60.387 61.300 -0.079 0.000 1.267 108 I CB 0.972 38.909 38.000 -0.106 0.000 1.386 108 I HN -0.077 nan 8.210 nan 0.000 0.476 109 K N 6.681 127.079 120.400 -0.004 0.000 2.355 109 K HA 0.425 4.641 4.320 -0.174 0.000 0.270 109 K C -0.473 176.157 176.600 0.050 0.000 1.003 109 K CA -0.007 56.292 56.287 0.020 0.000 0.957 109 K CB 1.028 33.545 32.500 0.028 0.000 0.939 109 K HN 0.500 nan 8.250 nan 0.000 0.482 110 I N 1.389 121.978 120.570 0.032 0.000 2.447 110 I HA 0.332 4.398 4.170 -0.174 0.000 0.287 110 I C -0.512 175.660 176.117 0.092 0.000 1.023 110 I CA -0.685 60.627 61.300 0.019 0.000 1.083 110 I CB 1.977 39.825 38.000 -0.254 0.000 1.245 110 I HN 0.516 nan 8.210 nan 0.000 0.434 111 A N 6.089 129.070 122.820 0.269 0.000 2.414 111 A HA 0.776 4.992 4.320 -0.174 0.000 0.306 111 A C -1.403 176.486 177.584 0.508 0.000 1.054 111 A CA -0.559 51.690 52.037 0.354 0.000 0.724 111 A CB 1.675 20.802 19.000 0.213 0.000 1.267 111 A HN 0.603 nan 8.150 nan 0.000 0.418 112 L N 2.110 123.596 121.223 0.438 0.000 2.281 112 L HA 0.620 4.855 4.340 -0.174 0.000 0.285 112 L C 0.598 177.506 176.870 0.063 0.000 1.074 112 L CA 0.475 55.447 54.840 0.220 0.000 0.817 112 L CB 1.308 43.298 42.059 -0.114 0.000 1.168 112 L HN 0.829 nan 8.230 nan 0.000 0.434 113 A N 3.669 126.483 122.820 -0.010 0.000 3.219 113 A HA 0.498 4.713 4.320 -0.174 0.000 0.314 113 A C 0.011 177.416 177.584 -0.298 0.000 1.081 113 A CA -0.279 51.579 52.037 -0.298 0.000 0.995 113 A CB -0.006 18.542 19.000 -0.753 0.000 1.067 113 A HN 0.588 nan 8.150 nan 0.000 0.533 114 S N -0.040 115.580 115.700 -0.134 0.000 2.525 114 S HA 0.569 4.934 4.470 -0.174 0.000 0.290 114 S C 1.215 175.774 174.600 -0.068 0.000 1.152 114 S CA 0.150 58.306 58.200 -0.073 0.000 1.072 114 S CB 1.342 64.531 63.200 -0.020 0.000 1.027 114 S HN 1.017 nan 8.310 nan 0.000 0.500 115 A N 3.286 126.078 122.820 -0.047 0.000 2.168 115 A HA 0.197 4.412 4.320 -0.174 0.000 0.215 115 A C 1.226 178.805 177.584 -0.008 0.000 1.152 115 A CA 0.455 52.475 52.037 -0.029 0.000 0.716 115 A CB -0.400 18.585 19.000 -0.025 0.000 0.794 115 A HN 0.709 nan 8.150 nan 0.000 0.465 116 S N -0.225 115.480 115.700 0.009 0.000 2.474 116 S HA 0.239 4.604 4.470 -0.174 0.000 0.276 116 S C 0.898 175.532 174.600 0.056 0.000 1.227 116 S CA -0.470 57.758 58.200 0.047 0.000 1.050 116 S CB 0.491 63.758 63.200 0.112 0.000 0.939 116 S HN 0.450 nan 8.310 nan 0.000 0.490 117 K N 3.515 123.951 120.400 0.061 0.000 2.362 117 K HA 0.033 4.248 4.320 -0.174 0.000 0.200 117 K C 0.945 177.595 176.600 0.083 0.000 1.046 117 K CA 0.639 56.961 56.287 0.058 0.000 0.952 117 K CB -0.006 32.523 32.500 0.049 0.000 0.753 117 K HN 0.543 nan 8.250 nan 0.000 0.466 118 N N 0.527 119.308 118.700 0.135 0.000 2.383 118 N HA -0.020 4.615 4.740 -0.174 0.000 0.192 118 N C 1.482 177.110 175.510 0.196 0.000 1.141 118 N CA 0.323 53.487 53.050 0.190 0.000 0.851 118 N CB 0.512 39.179 38.487 0.300 0.000 0.976 118 N HN 0.260 nan 8.380 nan 0.000 0.465 119 G N 2.644 111.513 108.800 0.115 0.000 2.459 119 G HA2 -0.183 3.673 3.960 -0.174 0.000 0.217 119 G HA3 -0.183 3.673 3.960 -0.174 0.000 0.217 119 G C -0.720 174.184 174.900 0.006 0.000 1.183 119 G CA 0.565 45.692 45.100 0.044 0.000 0.776 119 G HN 0.300 nan 8.290 nan 0.000 0.552 120 P HA -0.112 nan 4.420 nan 0.000 0.215 120 P C 1.609 178.931 177.300 0.037 0.000 1.153 120 P CA 0.671 63.770 63.100 -0.001 0.000 0.853 120 P CB -0.146 31.567 31.700 0.023 0.000 0.788 121 F N 0.100 120.032 119.950 -0.030 0.000 2.126 121 F HA -0.180 4.242 4.527 -0.175 0.000 0.299 121 F C 1.987 177.765 175.800 -0.038 0.000 1.096 121 F CA 1.483 59.466 58.000 -0.028 0.000 1.255 121 F CB -0.950 38.041 39.000 -0.016 0.000 0.997 121 F HN -0.251 nan 8.300 nan 0.000 0.479 122 L N -0.213 120.999 121.223 -0.018 0.000 2.046 122 L HA -0.246 3.990 4.340 -0.174 0.000 0.208 122 L C 2.487 179.249 176.870 -0.180 0.000 1.077 122 L CA 1.201 55.967 54.840 -0.123 0.000 0.747 122 L CB -0.706 41.363 42.059 0.016 0.000 0.896 122 L HN 0.225 nan 8.230 nan 0.000 0.432 123 L N -0.850 120.280 121.223 -0.156 0.000 2.083 123 L HA -0.189 4.046 4.340 -0.174 0.000 0.209 123 L C 2.693 179.481 176.870 -0.137 0.000 1.083 123 L CA 1.002 55.747 54.840 -0.158 0.000 0.752 123 L CB -0.582 41.337 42.059 -0.233 0.000 0.899 123 L HN 0.307 nan 8.230 nan 0.000 0.433 124 E N 0.006 120.099 120.200 -0.178 0.000 2.072 124 E HA -0.157 4.088 4.350 -0.174 0.000 0.191 124 E C 2.327 178.789 176.600 -0.229 0.000 0.985 124 E CA 0.742 57.035 56.400 -0.179 0.000 0.801 124 E CB -0.160 29.433 29.700 -0.178 0.000 0.750 124 E HN 0.323 nan 8.360 nan 0.000 0.452 125 R N 0.188 120.463 120.500 -0.375 0.000 2.127 125 R HA -0.002 4.233 4.340 -0.174 0.000 0.238 125 R C 2.075 178.266 176.300 -0.181 0.000 1.134 125 R CA 0.912 56.811 56.100 -0.334 0.000 0.975 125 R CB -0.352 29.678 30.300 -0.450 0.000 0.865 125 R HN 0.278 nan 8.270 nan 0.000 0.447 126 M N 0.424 119.938 119.600 -0.143 0.000 2.495 126 M HA 0.055 4.431 4.480 -0.174 0.000 0.237 126 M C -0.377 175.910 176.300 -0.023 0.000 1.131 126 M CA -0.037 55.217 55.300 -0.076 0.000 1.032 126 M CB 0.097 32.656 32.600 -0.069 0.000 1.513 126 M HN -0.028 nan 8.290 nan 0.000 0.488 127 N N 0.974 119.659 118.700 -0.026 0.000 2.725 127 N HA -0.177 4.458 4.740 -0.174 0.000 0.251 127 N C -0.030 175.551 175.510 0.119 0.000 1.031 127 N CA 0.683 53.747 53.050 0.024 0.000 0.720 127 N CB -1.608 36.896 38.487 0.029 0.000 0.930 127 N HN 0.439 nan 8.380 nan 0.000 0.543 128 L N -1.711 119.587 121.223 0.124 0.000 2.731 128 L HA 0.109 4.344 4.340 -0.174 0.000 0.240 128 L C 1.696 178.762 176.870 0.326 0.000 1.120 128 L CA 0.236 55.256 54.840 0.299 0.000 0.913 128 L CB 0.133 42.328 42.059 0.226 0.000 1.213 128 L HN 0.111 nan 8.230 nan 0.000 0.515 129 T N 0.334 114.965 114.554 0.129 0.000 2.699 129 T HA -0.184 4.062 4.350 -0.174 0.000 0.268 129 T C 1.854 176.633 174.700 0.133 0.000 1.036 129 T CA 1.724 63.884 62.100 0.100 0.000 1.147 129 T CB -0.404 68.467 68.868 0.006 0.000 0.862 129 T HN 0.532 nan 8.240 nan 0.000 0.446 130 G N -0.533 108.260 108.800 -0.010 0.000 2.559 130 G HA2 -0.127 3.728 3.960 -0.174 0.000 0.216 130 G HA3 -0.127 3.728 3.960 -0.174 0.000 0.216 130 G C 0.981 175.710 174.900 -0.285 0.000 1.126 130 G CA 0.134 45.136 45.100 -0.164 0.000 0.778 130 G HN 0.548 nan 8.290 nan 0.000 0.543 131 Y N -0.923 119.405 120.300 0.048 0.000 2.519 131 Y HA 0.303 4.752 4.550 -0.168 0.000 0.287 131 Y C 0.458 176.204 175.900 -0.258 0.000 1.128 131 Y CA -0.389 57.642 58.100 -0.114 0.000 1.282 131 Y CB 0.137 38.470 38.460 -0.211 0.000 1.027 131 Y HN 0.023 nan 8.280 nan 0.000 0.551 132 F N 1.033 121.006 119.950 0.038 0.000 2.411 132 F HA 0.148 4.567 4.527 -0.179 0.000 0.355 132 F C 1.046 176.856 175.800 0.017 0.000 1.117 132 F CA -0.922 57.092 58.000 0.023 0.000 1.139 132 F CB 0.768 39.770 39.000 0.003 0.000 1.120 132 F HN 0.033 nan 8.300 nan 0.000 0.493 133 D N 2.305 122.767 120.400 0.103 0.000 2.234 133 D HA 0.115 4.650 4.640 -0.174 0.000 0.205 133 D C 0.505 176.874 176.300 0.115 0.000 0.962 133 D CA 0.783 54.834 54.000 0.084 0.000 0.855 133 D CB 0.407 41.237 40.800 0.050 0.000 0.951 133 D HN 0.445 nan 8.370 nan 0.000 0.500 134 A N 0.077 123.002 122.820 0.175 0.000 2.604 134 A HA 0.619 4.834 4.320 -0.174 0.000 0.295 134 A C -1.440 176.250 177.584 0.177 0.000 1.067 134 A CA -0.613 51.511 52.037 0.146 0.000 0.683 134 A CB 1.329 20.398 19.000 0.115 0.000 1.281 134 A HN 0.006 nan 8.150 nan 0.000 0.407 135 I N 1.747 122.373 120.570 0.093 0.000 2.410 135 I HA 0.496 4.562 4.170 -0.174 0.000 0.286 135 I C 0.655 176.788 176.117 0.028 0.000 1.009 135 I CA -0.541 60.780 61.300 0.036 0.000 1.111 135 I CB 1.824 39.806 38.000 -0.029 0.000 1.262 135 I HN 0.800 nan 8.210 nan 0.000 0.443 136 A N 4.657 127.490 122.820 0.022 0.000 2.451 136 A HA 0.110 4.326 4.320 -0.174 0.000 0.266 136 A C -0.087 177.493 177.584 -0.007 0.000 1.119 136 A CA -0.130 51.913 52.037 0.009 0.000 0.786 136 A CB 0.040 19.034 19.000 -0.010 0.000 1.061 136 A HN 0.696 nan 8.150 nan 0.000 0.503 137 D N 4.213 124.616 120.400 0.004 0.000 2.339 137 D HA 0.201 4.736 4.640 -0.174 0.000 0.256 137 D C -1.289 175.011 176.300 0.000 0.000 1.214 137 D CA -1.858 52.144 54.000 0.003 0.000 0.877 137 D CB 1.159 41.965 40.800 0.011 0.000 1.111 137 D HN 0.273 nan 8.370 nan 0.000 0.478 138 P HA -0.030 nan 4.420 nan 0.000 0.229 138 P C 0.828 178.132 177.300 0.008 0.000 1.160 138 P CA 0.361 63.458 63.100 -0.005 0.000 0.777 138 P CB 0.273 31.968 31.700 -0.008 0.000 0.814 139 A N 0.405 123.233 122.820 0.013 0.000 2.066 139 A HA -0.086 4.130 4.320 -0.174 0.000 0.218 139 A C 2.155 179.749 177.584 0.017 0.000 1.157 139 A CA 0.973 53.021 52.037 0.018 0.000 0.670 139 A CB -0.614 18.398 19.000 0.020 0.000 0.804 139 A HN 0.055 nan 8.150 nan 0.000 0.453 140 E N 0.177 120.386 120.200 0.015 0.000 2.230 140 E HA 0.013 4.258 4.350 -0.174 0.000 0.192 140 E C 0.916 177.526 176.600 0.017 0.000 0.987 140 E CA 0.745 57.154 56.400 0.015 0.000 0.841 140 E CB -0.306 29.404 29.700 0.015 0.000 0.783 140 E HN 0.543 nan 8.360 nan 0.000 0.481 141 V N -0.792 119.132 119.914 0.017 0.000 2.811 141 V HA 0.290 4.306 4.120 -0.174 0.000 0.302 141 V C 1.204 177.310 176.094 0.021 0.000 1.063 141 V CA 0.300 62.612 62.300 0.021 0.000 1.088 141 V CB 1.328 33.163 31.823 0.020 0.000 0.982 141 V HN 0.037 nan 8.190 nan 0.000 0.485 142 A N 2.947 125.781 122.820 0.024 0.000 2.119 142 A HA 0.663 4.878 4.320 -0.174 0.000 0.216 142 A C 1.211 178.808 177.584 0.022 0.000 1.152 142 A CA 0.926 52.976 52.037 0.021 0.000 0.708 142 A CB -0.338 18.674 19.000 0.021 0.000 0.805 142 A HN 1.984 nan 8.150 nan 0.000 0.460 143 A N -0.214 122.621 122.820 0.026 0.000 2.459 143 A HA 0.616 4.831 4.320 -0.174 0.000 0.296 143 A C -0.010 177.591 177.584 0.029 0.000 1.039 143 A CA 0.105 52.158 52.037 0.026 0.000 0.698 143 A CB 0.840 19.857 19.000 0.029 0.000 1.261 143 A HN 0.736 nan 8.150 nan 0.000 0.405 144 S N 1.555 117.271 115.700 0.026 0.000 2.730 144 S HA 0.622 4.987 4.470 -0.174 0.000 0.284 144 S C -0.101 174.520 174.600 0.035 0.000 1.153 144 S CA -0.798 57.417 58.200 0.025 0.000 0.995 144 S CB 0.543 63.754 63.200 0.018 0.000 1.058 144 S HN 0.652 nan 8.310 nan 0.000 0.552 145 K N 1.889 122.315 120.400 0.042 0.000 2.489 145 K HA 0.133 4.348 4.320 -0.174 0.000 0.278 145 K C -1.663 174.958 176.600 0.035 0.000 1.000 145 K CA -0.992 55.334 56.287 0.065 0.000 1.012 145 K CB 0.073 32.627 32.500 0.090 0.000 0.903 145 K HN 0.504 nan 8.250 nan 0.000 0.485 146 P HA 0.015 nan 4.420 nan 0.000 0.253 146 P C -0.389 176.945 177.300 0.057 0.000 1.260 146 P CA 0.110 63.238 63.100 0.047 0.000 0.800 146 P CB 0.299 32.010 31.700 0.019 0.000 1.162 147 A N 2.778 125.631 122.820 0.056 0.000 2.483 147 A HA 0.241 4.456 4.320 -0.174 0.000 0.238 147 A C -1.039 176.606 177.584 0.103 0.000 1.070 147 A CA -0.904 51.170 52.037 0.061 0.000 0.770 147 A CB -0.292 18.737 19.000 0.049 0.000 1.008 147 A HN 0.062 nan 8.150 nan 0.000 0.497 148 P HA -0.041 nan 4.420 nan 0.000 0.241 148 P C 0.064 177.470 177.300 0.177 0.000 1.191 148 P CA 0.706 63.901 63.100 0.158 0.000 0.771 148 P CB 0.103 31.861 31.700 0.097 0.000 0.929 149 D N 0.606 121.076 120.400 0.116 0.000 2.133 149 D HA -0.203 4.332 4.640 -0.174 0.000 0.192 149 D C 1.798 178.145 176.300 0.078 0.000 1.001 149 D CA 1.009 55.064 54.000 0.092 0.000 0.844 149 D CB -1.015 39.824 40.800 0.064 0.000 0.944 149 D HN 0.141 nan 8.370 nan 0.000 0.447 150 I N -0.526 120.064 120.570 0.033 0.000 2.286 150 I HA -0.197 3.869 4.170 -0.174 0.000 0.248 150 I C 1.700 177.730 176.117 -0.143 0.000 1.115 150 I CA 1.141 62.390 61.300 -0.084 0.000 1.392 150 I CB -0.183 37.705 38.000 -0.186 0.000 1.065 150 I HN -0.070 nan 8.210 nan 0.000 0.418 151 F N 0.042 120.015 119.950 0.038 0.000 2.163 151 F HA -0.102 4.318 4.527 -0.178 0.000 0.297 151 F C 2.318 178.126 175.800 0.013 0.000 1.094 151 F CA 1.375 59.392 58.000 0.028 0.000 1.290 151 F CB -0.495 38.514 39.000 0.014 0.000 1.017 151 F HN -0.031 nan 8.300 nan 0.000 0.483 152 I N -0.044 120.634 120.570 0.180 0.000 2.208 152 I HA -0.342 3.723 4.170 -0.174 0.000 0.245 152 I C 2.648 178.816 176.117 0.084 0.000 1.097 152 I CA 1.294 62.639 61.300 0.075 0.000 1.363 152 I CB -0.772 37.290 38.000 0.103 0.000 1.051 152 I HN 0.112 nan 8.210 nan 0.000 0.413 153 A N 0.687 123.585 122.820 0.129 0.000 1.902 153 A HA -0.138 4.078 4.320 -0.174 0.000 0.217 153 A C 2.554 180.208 177.584 0.116 0.000 1.181 153 A CA 1.802 53.927 52.037 0.146 0.000 0.623 153 A CB -0.830 18.221 19.000 0.084 0.000 0.818 153 A HN 0.432 nan 8.150 nan 0.000 0.443 154 A N -0.042 122.819 122.820 0.068 0.000 1.877 154 A HA 0.139 4.355 4.320 -0.174 0.000 0.216 154 A C 2.530 180.170 177.584 0.093 0.000 1.186 154 A CA 2.207 54.289 52.037 0.075 0.000 0.620 154 A CB -1.099 17.932 19.000 0.051 0.000 0.822 154 A HN 1.066 nan 8.150 nan 0.000 0.443 155 A N -1.122 121.738 122.820 0.067 0.000 1.883 155 A HA -0.229 3.987 4.320 -0.174 0.000 0.217 155 A C 2.091 179.689 177.584 0.022 0.000 1.186 155 A CA 1.778 53.827 52.037 0.019 0.000 0.624 155 A CB -1.000 17.971 19.000 -0.049 0.000 0.822 155 A HN 0.636 nan 8.150 nan 0.000 0.444 156 H N -0.370 118.739 119.070 0.064 0.000 2.387 156 H HA -0.063 4.388 4.556 -0.174 0.000 0.299 156 H C 2.487 177.842 175.328 0.046 0.000 1.099 156 H CA 1.408 57.486 56.048 0.050 0.000 1.315 156 H CB -0.563 29.225 29.762 0.045 0.000 1.380 156 H HN 0.514 nan 8.280 nan 0.000 0.513 157 A N 0.732 123.657 122.820 0.175 0.000 2.070 157 A HA -0.077 4.138 4.320 -0.174 0.000 0.220 157 A C 2.281 179.922 177.584 0.095 0.000 1.159 157 A CA 1.634 53.741 52.037 0.116 0.000 0.656 157 A CB -0.446 18.613 19.000 0.099 0.000 0.800 157 A HN 0.313 nan 8.150 nan 0.000 0.453 158 V N -4.555 115.415 119.914 0.094 0.000 3.376 158 V HA 0.569 4.585 4.120 -0.174 0.000 0.313 158 V C 1.117 177.249 176.094 0.063 0.000 1.393 158 V CA 0.428 62.772 62.300 0.073 0.000 1.125 158 V CB -0.792 31.074 31.823 0.072 0.000 1.037 158 V HN 1.384 nan 8.190 nan 0.000 0.440 159 G N 0.276 109.125 108.800 0.081 0.000 2.176 159 G HA2 -0.181 3.675 3.960 -0.174 0.000 0.252 159 G HA3 -0.181 3.675 3.960 -0.174 0.000 0.252 159 G C -0.093 174.842 174.900 0.060 0.000 1.024 159 G CA 0.275 45.421 45.100 0.077 0.000 0.755 159 G HN 0.978 nan 8.290 nan 0.000 0.507 160 V N -0.042 119.901 119.914 0.048 0.000 2.680 160 V HA 0.843 4.858 4.120 -0.174 0.000 0.309 160 V C 0.739 176.831 176.094 -0.003 0.000 1.052 160 V CA -0.617 61.698 62.300 0.025 0.000 0.908 160 V CB 1.825 33.660 31.823 0.020 0.000 1.001 160 V HN 1.184 nan 8.190 nan 0.000 0.431 161 A N 5.321 128.145 122.820 0.007 0.000 2.462 161 A HA 0.498 4.714 4.320 -0.174 0.000 0.243 161 A C -1.489 176.089 177.584 -0.009 0.000 1.076 161 A CA -0.906 51.122 52.037 -0.014 0.000 0.773 161 A CB 0.060 19.076 19.000 0.026 0.000 1.010 161 A HN 0.718 nan 8.150 nan 0.000 0.493 162 P HA -0.195 nan 4.420 nan 0.000 0.216 162 P C 1.662 178.996 177.300 0.056 0.000 1.150 162 P CA 2.088 65.188 63.100 0.001 0.000 0.843 162 P CB 0.029 31.718 31.700 -0.019 0.000 0.787 163 S N -1.262 114.477 115.700 0.065 0.000 2.474 163 S HA -0.098 4.268 4.470 -0.174 0.000 0.235 163 S C 1.306 176.056 174.600 0.249 0.000 0.997 163 S CA 0.946 59.212 58.200 0.110 0.000 0.949 163 S CB -0.749 62.492 63.200 0.070 0.000 0.766 163 S HN 0.093 nan 8.310 nan 0.000 0.517 164 E N 1.296 121.627 120.200 0.219 0.000 2.496 164 E HA 0.390 4.636 4.350 -0.174 0.000 0.202 164 E C -0.592 176.068 176.600 0.101 0.000 1.021 164 E CA -0.061 56.496 56.400 0.263 0.000 1.015 164 E CB 0.757 30.541 29.700 0.139 0.000 1.102 164 E HN 0.414 nan 8.360 nan 0.000 0.452 165 S N 0.246 116.030 115.700 0.141 0.000 2.566 165 S HA 0.591 4.956 4.470 -0.174 0.000 0.298 165 S C 0.103 174.718 174.600 0.026 0.000 1.083 165 S CA -0.597 57.620 58.200 0.029 0.000 0.978 165 S CB 1.873 65.097 63.200 0.040 0.000 1.073 165 S HN 0.081 nan 8.310 nan 0.000 0.491 166 I N 1.599 122.078 120.570 -0.152 0.000 2.412 166 I HA 0.534 4.599 4.170 -0.174 0.000 0.296 166 I C 0.574 176.565 176.117 -0.211 0.000 0.987 166 I CA -0.497 60.671 61.300 -0.220 0.000 1.180 166 I CB 1.681 39.372 38.000 -0.515 0.000 1.340 166 I HN 0.712 nan 8.210 nan 0.000 0.455 167 G N 6.742 115.421 108.800 -0.202 0.000 2.379 167 G HA2 0.701 4.556 3.960 -0.174 0.000 0.327 167 G HA3 0.701 4.556 3.960 -0.174 0.000 0.327 167 G C -0.947 173.820 174.900 -0.222 0.000 1.145 167 G CA -0.519 44.463 45.100 -0.197 0.000 0.905 167 G HN 0.425 nan 8.290 nan 0.000 0.466 168 L N 2.008 123.108 121.223 -0.205 0.000 2.313 168 L HA 0.627 4.862 4.340 -0.174 0.000 0.283 168 L C -0.341 176.563 176.870 0.055 0.000 1.013 168 L CA -0.734 53.984 54.840 -0.203 0.000 0.816 168 L CB 1.800 43.507 42.059 -0.586 0.000 1.236 168 L HN 0.328 nan 8.230 nan 0.000 0.419 169 E N 2.016 122.291 120.200 0.125 0.000 2.366 169 E HA 0.160 4.405 4.350 -0.174 0.000 0.278 169 E C -0.912 175.788 176.600 0.167 0.000 0.923 169 E CA -0.304 56.194 56.400 0.164 0.000 0.761 169 E CB 2.772 32.536 29.700 0.106 0.000 1.231 169 E HN 0.702 nan 8.360 nan 0.000 0.443 170 D N -0.617 119.879 120.400 0.159 0.000 2.433 170 D HA 0.006 4.541 4.640 -0.174 0.000 0.211 170 D C 0.192 176.538 176.300 0.077 0.000 1.114 170 D CA -0.063 54.010 54.000 0.122 0.000 0.837 170 D CB 0.403 41.293 40.800 0.150 0.000 0.984 170 D HN 0.164 nan 8.370 nan 0.000 0.505 171 S N -0.914 114.829 115.700 0.071 0.000 2.566 171 S HA 0.312 4.677 4.470 -0.174 0.000 0.298 171 S C 0.923 175.533 174.600 0.017 0.000 1.083 171 S CA -0.634 57.589 58.200 0.038 0.000 0.978 171 S CB 2.746 65.974 63.200 0.046 0.000 1.073 171 S HN -0.092 nan 8.310 nan 0.000 0.491 172 Q N 1.362 121.157 119.800 -0.008 0.000 2.030 172 Q HA -0.102 4.133 4.340 -0.174 0.000 0.204 172 Q C 2.473 178.466 176.000 -0.012 0.000 0.986 172 Q CA 1.876 57.667 55.803 -0.020 0.000 0.843 172 Q CB -0.624 28.091 28.738 -0.038 0.000 0.904 172 Q HN 0.952 nan 8.270 nan 0.000 0.420 173 A N 0.844 123.659 122.820 -0.008 0.000 1.908 173 A HA -0.147 4.068 4.320 -0.174 0.000 0.218 173 A C 2.283 179.894 177.584 0.044 0.000 1.181 173 A CA 1.771 53.813 52.037 0.008 0.000 0.627 173 A CB -1.229 17.772 19.000 0.001 0.000 0.818 173 A HN 0.502 nan 8.150 nan 0.000 0.445 174 G N -0.306 108.537 108.800 0.072 0.000 2.403 174 G HA2 -0.114 3.741 3.960 -0.174 0.000 0.216 174 G HA3 -0.114 3.741 3.960 -0.174 0.000 0.216 174 G C 1.518 176.424 174.900 0.011 0.000 1.154 174 G CA 0.970 46.154 45.100 0.140 0.000 0.784 174 G HN 0.470 nan 8.290 nan 0.000 0.538 175 I N 0.186 120.744 120.570 -0.021 0.000 2.226 175 I HA -0.208 3.857 4.170 -0.174 0.000 0.245 175 I C 2.836 178.897 176.117 -0.093 0.000 1.100 175 I CA 1.404 62.657 61.300 -0.078 0.000 1.374 175 I CB -0.105 37.868 38.000 -0.045 0.000 1.057 175 I HN 0.185 nan 8.210 nan 0.000 0.413 176 Q N 1.156 120.927 119.800 -0.049 0.000 2.084 176 Q HA -0.167 4.068 4.340 -0.174 0.000 0.202 176 Q C 2.164 178.138 176.000 -0.044 0.000 0.978 176 Q CA 2.213 57.991 55.803 -0.042 0.000 0.844 176 Q CB -0.321 28.405 28.738 -0.019 0.000 0.898 176 Q HN 0.496 nan 8.270 nan 0.000 0.426 177 A N 0.084 122.895 122.820 -0.016 0.000 1.902 177 A HA -0.156 4.059 4.320 -0.174 0.000 0.217 177 A C 2.127 179.630 177.584 -0.136 0.000 1.181 177 A CA 1.549 53.606 52.037 0.033 0.000 0.623 177 A CB -0.752 18.394 19.000 0.243 0.000 0.818 177 A HN 0.476 nan 8.150 nan 0.000 0.443 178 I N -0.547 119.767 120.570 -0.428 0.000 2.179 178 I HA -0.286 3.780 4.170 -0.174 0.000 0.242 178 I C 2.494 178.455 176.117 -0.260 0.000 1.088 178 I CA 1.663 62.608 61.300 -0.593 0.000 1.357 178 I CB -0.318 37.285 38.000 -0.662 0.000 1.051 178 I HN 0.280 nan 8.210 nan 0.000 0.409 179 K N 0.543 120.837 120.400 -0.176 0.000 2.044 179 K HA -0.227 3.989 4.320 -0.174 0.000 0.210 179 K C 1.551 178.107 176.600 -0.073 0.000 1.049 179 K CA 1.820 58.042 56.287 -0.107 0.000 0.927 179 K CB -0.237 32.215 32.500 -0.080 0.000 0.713 179 K HN 0.288 nan 8.250 nan 0.000 0.443 180 D N -0.218 120.150 120.400 -0.054 0.000 2.347 180 D HA -0.062 4.473 4.640 -0.174 0.000 0.215 180 D C 1.821 178.118 176.300 -0.006 0.000 0.976 180 D CA 0.837 54.824 54.000 -0.021 0.000 0.884 180 D CB 0.119 40.917 40.800 -0.003 0.000 0.915 180 D HN 0.208 nan 8.370 nan 0.000 0.526 181 S N -0.955 114.735 115.700 -0.016 0.000 2.470 181 S HA 0.156 4.521 4.470 -0.174 0.000 0.225 181 S C 1.844 176.442 174.600 -0.004 0.000 1.006 181 S CA 1.051 59.258 58.200 0.012 0.000 0.934 181 S CB 0.407 63.630 63.200 0.040 0.000 0.778 181 S HN 0.264 nan 8.310 nan 0.000 0.517 182 G N 0.749 109.533 108.800 -0.026 0.000 2.213 182 G HA2 -0.058 3.797 3.960 -0.174 0.000 0.226 182 G HA3 -0.058 3.797 3.960 -0.174 0.000 0.226 182 G C 0.315 175.206 174.900 -0.015 0.000 0.992 182 G CA -0.017 45.072 45.100 -0.019 0.000 0.632 182 G HN 1.219 nan 8.290 nan 0.000 0.511 183 A N -0.021 122.781 122.820 -0.029 0.000 2.346 183 A HA 0.727 4.942 4.320 -0.174 0.000 0.252 183 A C 0.400 177.956 177.584 -0.047 0.000 1.089 183 A CA 0.259 52.289 52.037 -0.012 0.000 0.797 183 A CB 0.649 19.620 19.000 -0.049 0.000 1.047 183 A HN 1.329 nan 8.150 nan 0.000 0.494 184 L N 2.472 123.697 121.223 0.005 0.000 2.265 184 L HA 0.421 4.656 4.340 -0.174 0.000 0.288 184 L C -2.118 174.695 176.870 -0.094 0.000 1.058 184 L CA -2.167 52.651 54.840 -0.037 0.000 0.809 184 L CB 1.647 43.726 42.059 0.033 0.000 1.179 184 L HN 0.453 nan 8.230 nan 0.000 0.429 185 P HA 0.294 nan 4.420 nan 0.000 0.284 185 P C -1.070 176.188 177.300 -0.071 0.000 1.253 185 P CA -0.144 62.880 63.100 -0.127 0.000 0.800 185 P CB 1.398 33.022 31.700 -0.127 0.000 0.961 186 I N 2.089 122.636 120.570 -0.039 0.000 2.439 186 I HA 0.383 4.448 4.170 -0.174 0.000 0.283 186 I C 0.844 177.062 176.117 0.169 0.000 1.023 186 I CA -0.668 60.680 61.300 0.080 0.000 1.100 186 I CB 1.970 40.064 38.000 0.157 0.000 1.238 186 I HN 0.319 nan 8.210 nan 0.000 0.445 187 G N 4.428 113.302 108.800 0.124 0.000 2.448 187 G HA2 0.497 4.352 3.960 -0.174 0.000 0.285 187 G HA3 0.497 4.352 3.960 -0.174 0.000 0.285 187 G C -1.002 173.958 174.900 0.099 0.000 1.176 187 G CA -0.406 44.762 45.100 0.115 0.000 0.852 187 G HN 0.367 nan 8.290 nan 0.000 0.530 188 V N 1.600 121.563 119.914 0.082 0.000 2.444 188 V HA 0.885 4.900 4.120 -0.174 0.000 0.294 188 V C 0.439 176.510 176.094 -0.038 0.000 1.022 188 V CA 1.093 63.359 62.300 -0.055 0.000 0.850 188 V CB 0.839 32.589 31.823 -0.122 0.000 0.992 188 V HN 1.850 nan 8.190 nan 0.000 0.426 189 G N 6.794 115.544 108.800 -0.083 0.000 2.334 189 G HA2 0.117 3.972 3.960 -0.174 0.000 0.249 189 G HA3 0.117 3.972 3.960 -0.174 0.000 0.249 189 G C -1.156 173.701 174.900 -0.072 0.000 1.327 189 G CA -0.895 44.168 45.100 -0.062 0.000 0.979 189 G HN 0.763 nan 8.290 nan 0.000 0.471 190 R N 1.387 121.855 120.500 -0.054 0.000 2.368 190 R HA 0.406 4.641 4.340 -0.174 0.000 0.302 190 R C -1.585 174.688 176.300 -0.045 0.000 1.002 190 R CA -1.427 54.641 56.100 -0.053 0.000 0.929 190 R CB 2.170 32.444 30.300 -0.043 0.000 1.073 190 R HN 0.295 nan 8.270 nan 0.000 0.464 191 P HA -0.149 nan 4.420 nan 0.000 0.220 191 P C 0.266 177.548 177.300 -0.031 0.000 1.148 191 P CA 1.190 64.268 63.100 -0.037 0.000 0.803 191 P CB 0.407 32.085 31.700 -0.037 0.000 0.782 192 E N 0.059 120.241 120.200 -0.031 0.000 2.171 192 E HA -0.171 4.074 4.350 -0.174 0.000 0.197 192 E C 1.660 178.243 176.600 -0.027 0.000 0.997 192 E CA 1.425 57.809 56.400 -0.027 0.000 0.810 192 E CB -0.542 29.143 29.700 -0.025 0.000 0.738 192 E HN 0.362 nan 8.360 nan 0.000 0.467 193 D N -0.908 119.473 120.400 -0.031 0.000 2.262 193 D HA 0.052 4.587 4.640 -0.174 0.000 0.212 193 D C 1.630 177.912 176.300 -0.030 0.000 0.964 193 D CA 0.607 54.587 54.000 -0.033 0.000 0.875 193 D CB 0.272 41.050 40.800 -0.036 0.000 0.996 193 D HN 0.187 nan 8.370 nan 0.000 0.497 194 L N -0.358 120.848 121.223 -0.028 0.000 2.638 194 L HA 0.348 4.583 4.340 -0.174 0.000 0.232 194 L C 0.871 177.726 176.870 -0.024 0.000 1.099 194 L CA 0.001 54.827 54.840 -0.023 0.000 0.883 194 L CB 0.585 42.634 42.059 -0.017 0.000 1.136 194 L HN 0.018 nan 8.230 nan 0.000 0.492 195 G N 1.394 110.178 108.800 -0.026 0.000 2.515 195 G HA2 -0.156 3.699 3.960 -0.174 0.000 0.686 195 G HA3 -0.156 3.699 3.960 -0.174 0.000 0.686 195 G C -0.643 174.242 174.900 -0.025 0.000 1.274 195 G CA -0.132 44.953 45.100 -0.025 0.000 0.874 195 G HN 0.234 nan 8.290 nan 0.000 0.631 196 D N -0.901 119.485 120.400 -0.023 0.000 2.402 196 D HA 0.133 4.669 4.640 -0.174 0.000 0.216 196 D C 1.008 177.295 176.300 -0.022 0.000 1.128 196 D CA 0.949 54.936 54.000 -0.022 0.000 0.833 196 D CB 0.238 41.025 40.800 -0.021 0.000 0.971 196 D HN 0.524 nan 8.370 nan 0.000 0.503 197 D N 0.614 120.999 120.400 -0.025 0.000 2.398 197 D HA 0.082 4.617 4.640 -0.174 0.000 0.210 197 D C 1.035 177.316 176.300 -0.032 0.000 1.094 197 D CA -0.287 53.696 54.000 -0.028 0.000 0.839 197 D CB 0.361 41.142 40.800 -0.030 0.000 0.963 197 D HN 0.507 nan 8.370 nan 0.000 0.506 198 I N -2.897 117.656 120.570 -0.028 0.000 3.206 198 I HA 0.537 4.602 4.170 -0.174 0.000 0.313 198 I C -0.534 175.576 176.117 -0.011 0.000 1.103 198 I CA -1.492 59.791 61.300 -0.029 0.000 0.985 198 I CB 2.211 40.190 38.000 -0.035 0.000 1.240 198 I HN -0.392 nan 8.210 nan 0.000 0.464 199 V N 4.152 124.066 119.914 -0.000 0.000 2.521 199 V HA 0.222 4.237 4.120 -0.174 0.000 0.286 199 V C 0.190 176.317 176.094 0.056 0.000 1.034 199 V CA 0.187 62.512 62.300 0.043 0.000 1.045 199 V CB 0.305 32.165 31.823 0.063 0.000 0.974 199 V HN 0.334 nan 8.190 nan 0.000 0.480 200 I N 6.032 126.623 120.570 0.035 0.000 2.545 200 I HA 0.533 4.599 4.170 -0.174 0.000 0.292 200 I C -0.131 175.938 176.117 -0.080 0.000 1.040 200 I CA -0.535 60.760 61.300 -0.008 0.000 1.068 200 I CB 1.988 39.966 38.000 -0.037 0.000 1.251 200 I HN 0.472 nan 8.210 nan 0.000 0.424 201 V N 4.535 124.351 119.914 -0.162 0.000 2.815 201 V HA 0.630 4.645 4.120 -0.174 0.000 0.314 201 V C -2.168 173.697 176.094 -0.382 0.000 1.064 201 V CA -1.561 60.499 62.300 -0.400 0.000 0.952 201 V CB 1.861 33.380 31.823 -0.506 0.000 1.020 201 V HN 0.545 nan 8.190 nan 0.000 0.439 202 P HA 0.082 nan 4.420 nan 0.000 0.227 202 P C -0.137 177.029 177.300 -0.223 0.000 1.161 202 P CA 1.098 64.034 63.100 -0.273 0.000 0.788 202 P CB 0.166 31.726 31.700 -0.234 0.000 0.822 203 D N -2.599 117.658 120.400 -0.237 0.000 2.639 203 D HA 0.034 4.570 4.640 -0.174 0.000 0.271 203 D C 0.244 176.380 176.300 -0.272 0.000 1.254 203 D CA -0.336 53.526 54.000 -0.230 0.000 0.810 203 D CB 0.729 41.432 40.800 -0.163 0.000 1.351 203 D HN -0.193 nan 8.370 nan 0.000 0.427 204 T N -2.728 111.644 114.554 -0.304 0.000 3.085 204 T HA -0.088 4.158 4.350 -0.174 0.000 0.263 204 T C 1.799 176.453 174.700 -0.077 0.000 1.127 204 T CA 1.269 63.227 62.100 -0.237 0.000 1.103 204 T CB -0.481 68.390 68.868 0.004 0.000 0.921 204 T HN 0.448 nan 8.240 nan 0.000 0.510 205 S N 1.476 117.122 115.700 -0.089 0.000 2.419 205 S HA -0.243 4.122 4.470 -0.174 0.000 0.235 205 S C 1.846 176.358 174.600 -0.146 0.000 1.019 205 S CA 0.794 58.939 58.200 -0.092 0.000 0.982 205 S CB -1.042 62.075 63.200 -0.138 0.000 0.789 205 S HN 0.719 nan 8.310 nan 0.000 0.490 206 H N -0.283 118.663 119.070 -0.206 0.000 2.521 206 H HA 0.054 4.491 4.556 -0.198 0.000 0.286 206 H C -0.084 175.212 175.328 -0.053 0.000 1.034 206 H CA 0.729 56.615 56.048 -0.271 0.000 1.278 206 H CB -0.195 29.289 29.762 -0.463 0.000 1.386 206 H HN 0.597 nan 8.280 nan 0.000 0.567 207 Y N 2.858 123.230 120.300 0.119 0.000 2.532 207 Y HA 0.022 4.483 4.550 -0.149 0.000 0.337 207 Y C 0.779 176.760 175.900 0.136 0.000 1.274 207 Y CA -0.774 57.424 58.100 0.164 0.000 1.817 207 Y CB -0.149 38.395 38.460 0.140 0.000 1.769 207 Y HN 0.026 nan 8.280 nan 0.000 0.447 208 T N -1.821 112.918 114.554 0.308 0.000 2.925 208 T HA 0.173 4.419 4.350 -0.174 0.000 0.285 208 T C 0.779 175.613 174.700 0.223 0.000 1.021 208 T CA -1.019 61.207 62.100 0.210 0.000 1.042 208 T CB 1.888 70.847 68.868 0.152 0.000 1.037 208 T HN 0.407 nan 8.240 nan 0.000 0.481 209 L N 1.086 122.409 121.223 0.168 0.000 2.042 209 L HA -0.068 4.168 4.340 -0.174 0.000 0.210 209 L C 2.394 179.375 176.870 0.184 0.000 1.076 209 L CA 1.878 56.823 54.840 0.175 0.000 0.749 209 L CB -1.073 41.061 42.059 0.125 0.000 0.893 209 L HN 0.740 nan 8.230 nan 0.000 0.432 210 E N -0.689 119.609 120.200 0.164 0.000 2.058 210 E HA -0.289 3.956 4.350 -0.174 0.000 0.194 210 E C 2.157 178.888 176.600 0.220 0.000 0.997 210 E CA 1.734 58.231 56.400 0.162 0.000 0.801 210 E CB -0.779 29.003 29.700 0.136 0.000 0.746 210 E HN 0.581 nan 8.360 nan 0.000 0.450 211 F N 1.148 121.160 119.950 0.102 0.000 2.163 211 F HA -0.095 4.334 4.527 -0.164 0.000 0.297 211 F C 2.061 177.929 175.800 0.112 0.000 1.094 211 F CA 0.578 58.643 58.000 0.108 0.000 1.290 211 F CB -0.239 38.834 39.000 0.123 0.000 1.017 211 F HN -0.089 nan 8.300 nan 0.000 0.483 212 L N 0.779 122.020 121.223 0.030 0.000 2.042 212 L HA -0.249 3.986 4.340 -0.174 0.000 0.210 212 L C 2.375 179.247 176.870 0.004 0.000 1.076 212 L CA 1.833 56.588 54.840 -0.143 0.000 0.749 212 L CB -1.027 40.922 42.059 -0.183 0.000 0.893 212 L HN 0.062 nan 8.230 nan 0.000 0.432 213 K N -0.829 119.694 120.400 0.204 0.000 2.057 213 K HA -0.220 3.996 4.320 -0.174 0.000 0.207 213 K C 2.086 178.776 176.600 0.150 0.000 1.049 213 K CA 1.413 57.860 56.287 0.267 0.000 0.931 213 K CB -0.191 32.419 32.500 0.183 0.000 0.714 213 K HN 0.358 nan 8.250 nan 0.000 0.440 214 E N 0.827 121.054 120.200 0.046 0.000 2.070 214 E HA -0.209 4.036 4.350 -0.174 0.000 0.197 214 E C 1.919 178.466 176.600 -0.088 0.000 1.004 214 E CA 1.448 57.846 56.400 -0.002 0.000 0.805 214 E CB 0.135 29.858 29.700 0.038 0.000 0.744 214 E HN 0.041 nan 8.360 nan 0.000 0.451 215 V N 0.745 120.498 119.914 -0.268 0.000 2.307 215 V HA -0.220 3.795 4.120 -0.174 0.000 0.245 215 V C 2.069 178.126 176.094 -0.061 0.000 1.045 215 V CA 1.752 63.896 62.300 -0.261 0.000 1.024 215 V CB -0.771 30.775 31.823 -0.463 0.000 0.651 215 V HN 0.543 nan 8.190 nan 0.000 0.449 216 W N 0.454 121.667 121.300 -0.145 0.000 2.338 216 W HA -0.160 4.394 4.660 -0.177 0.000 0.304 216 W C 2.068 178.578 176.519 -0.014 0.000 1.212 216 W CA 1.639 58.959 57.345 -0.042 0.000 1.264 216 W CB -0.064 29.471 29.460 0.126 0.000 1.142 216 W HN 0.242 nan 8.180 nan 0.000 0.512 217 L N -0.431 120.883 121.223 0.152 0.000 2.109 217 L HA -0.017 4.218 4.340 -0.174 0.000 0.207 217 L C 0.556 177.408 176.870 -0.031 0.000 1.086 217 L CA 1.371 56.251 54.840 0.067 0.000 0.760 217 L CB -0.770 41.350 42.059 0.101 0.000 0.910 217 L HN 0.045 nan 8.230 nan 0.000 0.437 218 Q N 0.000 119.777 119.800 -0.039 0.000 2.315 218 Q HA 0.000 4.235 4.340 -0.174 0.000 0.214 218 Q CA 0.000 55.765 55.803 -0.063 0.000 1.022 218 Q CB 0.000 28.674 28.738 -0.106 0.000 1.108 218 Q HN 0.000 nan 8.270 nan 0.000 0.481