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 3efd_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQSVS SAVAWYQQKP GKAPKLLIYS DATA SEQUENCE ASSLYSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ YSYSLLTFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQAGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN R 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.202 176.300 -0.164 0.000 2.045 1 D CA 0.000 53.933 54.000 -0.111 0.000 0.868 1 D CB 0.000 40.733 40.800 -0.112 0.000 0.688 2 I N 1.831 122.280 120.570 -0.202 0.000 2.328 2 I HA 0.331 4.499 4.170 -0.002 0.000 0.287 2 I C -0.328 175.723 176.117 -0.111 0.000 1.012 2 I CA -0.207 60.964 61.300 -0.215 0.000 1.195 2 I CB 1.463 39.260 38.000 -0.338 0.000 1.350 2 I HN -0.117 nan 8.210 nan 0.000 0.464 3 Q N 5.986 125.743 119.800 -0.071 0.000 2.259 3 Q HA 0.549 4.888 4.340 -0.002 0.000 0.249 3 Q C -0.739 175.250 176.000 -0.018 0.000 0.914 3 Q CA -0.049 55.736 55.803 -0.029 0.000 0.904 3 Q CB 1.442 30.175 28.738 -0.010 0.000 1.213 3 Q HN 0.419 nan 8.270 nan 0.000 0.428 4 M N 2.302 121.901 119.600 -0.001 0.000 2.044 4 M HA 0.268 4.747 4.480 -0.002 0.000 0.333 4 M C -0.919 175.410 176.300 0.049 0.000 1.004 4 M CA -0.330 54.974 55.300 0.007 0.000 0.954 4 M CB 1.111 33.687 32.600 -0.039 0.000 1.468 4 M HN 0.525 nan 8.290 nan 0.000 0.414 5 T N 2.981 117.572 114.554 0.063 0.000 2.729 5 T HA 0.305 4.654 4.350 -0.002 0.000 0.296 5 T C 0.125 174.889 174.700 0.106 0.000 0.928 5 T CA -0.206 61.941 62.100 0.078 0.000 1.045 5 T CB 1.028 69.936 68.868 0.067 0.000 0.902 5 T HN 0.536 nan 8.240 nan 0.000 0.500 6 Q N 1.903 121.773 119.800 0.117 0.000 2.214 6 Q HA 0.650 4.989 4.340 -0.002 0.000 0.251 6 Q C -0.811 175.269 176.000 0.132 0.000 0.936 6 Q CA -0.469 55.426 55.803 0.154 0.000 0.894 6 Q CB 0.969 29.811 28.738 0.172 0.000 1.252 6 Q HN 0.661 nan 8.270 nan 0.000 0.448 7 S N 2.175 117.964 115.700 0.148 0.000 2.542 7 S HA 0.479 4.947 4.470 -0.002 0.000 0.276 7 S C -2.730 171.931 174.600 0.102 0.000 1.148 7 S CA -0.863 57.402 58.200 0.108 0.000 0.886 7 S CB 1.772 65.026 63.200 0.090 0.000 1.109 7 S HN 0.560 nan 8.310 nan 0.000 0.458 8 P HA 0.411 nan 4.420 nan 0.000 0.293 8 P C 0.293 177.635 177.300 0.070 0.000 1.304 8 P CA -0.418 62.721 63.100 0.065 0.000 0.767 8 P CB 0.605 32.335 31.700 0.050 0.000 1.247 9 S N -1.405 114.330 115.700 0.060 0.000 2.355 9 S HA 0.003 4.472 4.470 -0.002 0.000 0.222 9 S C 1.213 175.847 174.600 0.057 0.000 1.031 9 S CA 1.053 59.286 58.200 0.057 0.000 0.993 9 S CB -0.273 62.956 63.200 0.048 0.000 0.859 9 S HN 0.518 nan 8.310 nan 0.000 0.453 10 S N -0.575 115.159 115.700 0.056 0.000 2.661 10 S HA 0.797 5.265 4.470 -0.002 0.000 0.285 10 S C -1.966 172.675 174.600 0.069 0.000 1.138 10 S CA -0.626 57.615 58.200 0.068 0.000 0.855 10 S CB 1.635 64.874 63.200 0.064 0.000 1.136 10 S HN 0.184 nan 8.310 nan 0.000 0.484 11 L N 1.574 122.850 121.223 0.088 0.000 2.641 11 L HA 0.571 4.909 4.340 -0.002 0.000 0.261 11 L C -1.135 175.802 176.870 0.112 0.000 0.926 11 L CA 0.086 54.975 54.840 0.080 0.000 0.917 11 L CB 1.840 43.932 42.059 0.056 0.000 1.361 11 L HN 0.569 nan 8.230 nan 0.000 0.417 12 S N 2.650 118.420 115.700 0.117 0.000 2.489 12 S HA 1.000 5.469 4.470 -0.002 0.000 0.291 12 S C -0.462 174.204 174.600 0.109 0.000 1.151 12 S CA 0.141 58.435 58.200 0.158 0.000 1.082 12 S CB 1.476 64.806 63.200 0.217 0.000 1.019 12 S HN 0.994 nan 8.310 nan 0.000 0.492 13 A N 2.294 125.172 122.820 0.098 0.000 2.610 13 A HA 0.793 5.112 4.320 -0.002 0.000 0.291 13 A C -0.926 176.679 177.584 0.035 0.000 1.086 13 A CA -0.756 51.313 52.037 0.054 0.000 0.677 13 A CB 1.192 20.213 19.000 0.035 0.000 1.278 13 A HN 0.623 nan 8.150 nan 0.000 0.414 14 S N -0.470 115.238 115.700 0.013 0.000 2.621 14 S HA 0.581 5.050 4.470 -0.002 0.000 0.302 14 S C -0.077 174.517 174.600 -0.010 0.000 1.093 14 S CA -0.631 57.564 58.200 -0.007 0.000 1.017 14 S CB 1.661 64.853 63.200 -0.013 0.000 1.077 14 S HN 0.910 nan 8.310 nan 0.000 0.517 15 V N 2.308 122.212 119.914 -0.017 0.000 2.584 15 V HA 0.287 4.405 4.120 -0.002 0.000 0.303 15 V C 1.488 177.569 176.094 -0.021 0.000 1.035 15 V CA 2.077 64.367 62.300 -0.015 0.000 1.172 15 V CB -0.127 31.684 31.823 -0.019 0.000 0.896 15 V HN 1.329 nan 8.190 nan 0.000 0.486 16 G N 3.612 112.396 108.800 -0.027 0.000 2.234 16 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.235 16 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.235 16 G C 0.166 175.043 174.900 -0.038 0.000 0.997 16 G CA 0.135 45.216 45.100 -0.032 0.000 0.623 16 G HN 0.664 nan 8.290 nan 0.000 0.514 17 D N 0.711 121.090 120.400 -0.034 0.000 2.372 17 D HA 0.327 4.966 4.640 -0.002 0.000 0.243 17 D C 0.585 176.852 176.300 -0.056 0.000 1.121 17 D CA -0.215 53.764 54.000 -0.036 0.000 0.898 17 D CB 0.575 41.362 40.800 -0.022 0.000 1.202 17 D HN 0.355 nan 8.370 nan 0.000 0.428 18 R N 2.939 123.405 120.500 -0.058 0.000 2.196 18 R HA 0.294 4.632 4.340 -0.002 0.000 0.340 18 R C -0.619 175.633 176.300 -0.080 0.000 1.043 18 R CA -0.605 55.449 56.100 -0.078 0.000 0.883 18 R CB 0.382 30.642 30.300 -0.067 0.000 1.078 18 R HN 0.243 nan 8.270 nan 0.000 0.462 19 V N 1.137 120.985 119.914 -0.109 0.000 2.769 19 V HA 0.718 4.837 4.120 -0.002 0.000 0.312 19 V C -0.368 175.639 176.094 -0.146 0.000 1.058 19 V CA -0.661 61.572 62.300 -0.112 0.000 0.952 19 V CB 1.873 33.625 31.823 -0.118 0.000 1.019 19 V HN 0.824 nan 8.190 nan 0.000 0.445 20 T N 1.796 116.275 114.554 -0.124 0.000 2.881 20 T HA 0.753 5.101 4.350 -0.002 0.000 0.291 20 T C -0.679 173.948 174.700 -0.122 0.000 0.990 20 T CA -0.322 61.699 62.100 -0.131 0.000 0.976 20 T CB 1.042 69.864 68.868 -0.077 0.000 0.970 20 T HN 0.697 nan 8.240 nan 0.000 0.438 21 I N 3.431 123.888 120.570 -0.190 0.000 2.441 21 I HA 0.544 4.713 4.170 -0.002 0.000 0.295 21 I C 0.652 176.777 176.117 0.014 0.000 0.994 21 I CA -0.823 60.414 61.300 -0.105 0.000 1.144 21 I CB 2.281 40.179 38.000 -0.169 0.000 1.314 21 I HN 0.889 nan 8.210 nan 0.000 0.445 22 T N 1.673 116.329 114.554 0.171 0.000 2.942 22 T HA 0.623 4.972 4.350 -0.002 0.000 0.289 22 T C -0.840 174.088 174.700 0.380 0.000 1.044 22 T CA -0.767 61.496 62.100 0.272 0.000 1.023 22 T CB 1.946 70.910 68.868 0.159 0.000 1.123 22 T HN 0.689 nan 8.240 nan 0.000 0.512 23 c N 2.366 121.197 118.600 0.386 0.000 2.705 23 c HA 0.615 5.183 4.570 -0.002 0.000 0.369 23 c C -1.010 173.245 174.090 0.275 0.000 1.069 23 c CA -0.661 55.848 56.329 0.299 0.000 1.260 23 c CB 0.603 43.248 42.510 0.225 0.000 1.764 23 c HN 0.931 nan 8.230 nan 0.000 0.469 24 R N 4.174 124.783 120.500 0.182 0.000 2.215 24 R HA 0.542 4.881 4.340 -0.002 0.000 0.337 24 R C 0.186 176.569 176.300 0.139 0.000 1.010 24 R CA -0.057 56.137 56.100 0.158 0.000 0.871 24 R CB 1.163 31.523 30.300 0.100 0.000 1.134 24 R HN 0.864 nan 8.270 nan 0.000 0.477 25 A N 1.839 124.777 122.820 0.196 0.000 2.401 25 A HA 0.154 4.473 4.320 -0.002 0.000 0.259 25 A C 1.305 178.938 177.584 0.081 0.000 1.103 25 A CA -0.195 51.918 52.037 0.128 0.000 0.789 25 A CB 0.443 19.559 19.000 0.193 0.000 1.035 25 A HN 0.801 nan 8.150 nan 0.000 0.491 26 S N 1.254 116.972 115.700 0.029 0.000 2.481 26 S HA 0.033 4.501 4.470 -0.002 0.000 0.231 26 S C 0.542 175.146 174.600 0.006 0.000 0.996 26 S CA 0.940 59.145 58.200 0.010 0.000 0.942 26 S CB -0.473 62.716 63.200 -0.018 0.000 0.768 26 S HN 0.944 nan 8.310 nan 0.000 0.520 27 Q N -0.302 119.506 119.800 0.013 0.000 2.575 27 Q HA 0.550 4.889 4.340 -0.002 0.000 0.290 27 Q C -0.872 175.189 176.000 0.103 0.000 0.963 27 Q CA -0.891 54.936 55.803 0.039 0.000 0.783 27 Q CB 0.889 29.632 28.738 0.009 0.000 1.467 27 Q HN 0.001 nan 8.270 nan 0.000 0.402 28 S N -0.026 115.744 115.700 0.118 0.000 2.702 28 S HA 0.022 4.491 4.470 -0.002 0.000 0.314 28 S C 0.644 175.374 174.600 0.216 0.000 1.244 28 S CA 0.532 58.818 58.200 0.143 0.000 1.058 28 S CB 0.073 63.333 63.200 0.099 0.000 0.783 28 S HN 0.951 nan 8.310 nan 0.000 0.503 29 V N 1.484 121.520 119.914 0.204 0.000 3.432 29 V HA 0.338 4.457 4.120 -0.002 0.000 0.298 29 V C 0.349 176.475 176.094 0.053 0.000 1.464 29 V CA 0.295 62.687 62.300 0.154 0.000 1.046 29 V CB -0.912 30.958 31.823 0.079 0.000 0.887 29 V HN 1.417 nan 8.190 nan 0.000 0.441 30 S N 0.249 116.023 115.700 0.124 0.000 3.255 30 S HA -0.284 4.185 4.470 -0.002 0.000 0.358 30 S C 0.783 175.420 174.600 0.062 0.000 0.915 30 S CA 0.753 59.003 58.200 0.083 0.000 1.335 30 S CB -2.484 60.721 63.200 0.009 0.000 0.938 30 S HN 1.729 nan 8.310 nan 0.000 0.550 31 S N -1.352 114.461 115.700 0.188 0.000 2.298 31 S HA -0.317 4.152 4.470 -0.002 0.000 0.240 31 S C 1.004 175.541 174.600 -0.105 0.000 1.197 31 S CA 1.499 59.766 58.200 0.112 0.000 1.575 31 S CB -1.662 61.573 63.200 0.058 0.000 2.016 31 S HN 2.450 nan 8.310 nan 0.000 0.604 32 A N 1.480 124.124 122.820 -0.293 0.000 3.063 32 A HA 0.536 4.855 4.320 -0.002 0.000 0.263 32 A C 0.070 176.998 177.584 -1.093 0.000 1.736 32 A CA 0.133 51.706 52.037 -0.773 0.000 1.408 32 A CB -0.263 18.259 19.000 -0.797 0.000 1.108 32 A HN 0.374 nan 8.150 nan 0.000 0.621 33 V N 0.128 119.661 119.914 -0.635 0.000 2.914 33 V HA 0.843 4.961 4.120 -0.002 0.000 0.314 33 V C 0.271 176.321 176.094 -0.074 0.000 1.084 33 V CA -0.184 61.814 62.300 -0.504 0.000 0.963 33 V CB 1.891 33.184 31.823 -0.883 0.000 1.025 33 V HN 0.844 nan 8.190 nan 0.000 0.432 34 A N 2.203 124.977 122.820 -0.077 0.000 2.469 34 A HA 0.913 5.232 4.320 -0.002 0.000 0.299 34 A C -2.098 175.271 177.584 -0.359 0.000 1.098 34 A CA -0.593 51.389 52.037 -0.093 0.000 0.737 34 A CB 1.382 20.335 19.000 -0.078 0.000 1.312 34 A HN 0.769 nan 8.150 nan 0.000 0.414 35 W N -0.043 121.137 121.300 -0.201 0.000 2.632 35 W HA 0.676 5.336 4.660 -0.001 0.000 0.328 35 W C -1.130 175.197 176.519 -0.319 0.000 1.044 35 W CA 0.075 57.377 57.345 -0.073 0.000 1.225 35 W CB 1.441 30.938 29.460 0.061 0.000 1.396 35 W HN 0.610 nan 8.180 nan 0.000 0.499 36 Y N 0.975 121.531 120.300 0.427 0.000 2.562 36 Y HA 0.434 4.982 4.550 -0.003 0.000 0.343 36 Y C -0.027 175.991 175.900 0.197 0.000 1.025 36 Y CA -1.366 56.886 58.100 0.254 0.000 1.082 36 Y CB 1.991 40.581 38.460 0.217 0.000 1.264 36 Y HN 0.292 nan 8.280 nan 0.000 0.478 37 Q N 2.103 121.984 119.800 0.135 0.000 2.337 37 Q HA 0.409 4.748 4.340 -0.002 0.000 0.266 37 Q C -1.622 174.327 176.000 -0.084 0.000 1.023 37 Q CA -0.831 54.854 55.803 -0.197 0.000 0.829 37 Q CB 1.931 30.459 28.738 -0.350 0.000 1.306 37 Q HN 0.777 nan 8.270 nan 0.000 0.449 38 Q N 3.027 122.755 119.800 -0.121 0.000 2.292 38 Q HA 0.359 4.698 4.340 -0.002 0.000 0.270 38 Q C -1.625 174.306 176.000 -0.114 0.000 1.024 38 Q CA -0.669 55.105 55.803 -0.049 0.000 0.768 38 Q CB 1.761 30.550 28.738 0.086 0.000 1.250 38 Q HN 0.420 nan 8.270 nan 0.000 0.447 39 K N 3.627 123.951 120.400 -0.126 0.000 2.143 39 K HA 0.415 4.734 4.320 -0.002 0.000 0.272 39 K C -2.526 174.028 176.600 -0.075 0.000 1.001 39 K CA -1.811 54.387 56.287 -0.149 0.000 0.915 39 K CB 0.985 33.375 32.500 -0.183 0.000 1.047 39 K HN 0.342 nan 8.250 nan 0.000 0.458 40 P HA -0.066 nan 4.420 nan 0.000 0.261 40 P C 0.318 177.610 177.300 -0.013 0.000 1.165 40 P CA 1.050 64.144 63.100 -0.009 0.000 0.759 40 P CB 0.384 32.095 31.700 0.019 0.000 0.772 41 G N 1.389 110.182 108.800 -0.011 0.000 2.166 41 G HA2 -0.246 3.712 3.960 -0.002 0.000 0.260 41 G HA3 -0.246 3.712 3.960 -0.002 0.000 0.260 41 G C 0.039 174.923 174.900 -0.025 0.000 0.986 41 G CA 0.194 45.285 45.100 -0.015 0.000 0.683 41 G HN 0.556 nan 8.290 nan 0.000 0.527 42 K N -0.303 120.076 120.400 -0.035 0.000 2.395 42 K HA 0.811 5.130 4.320 -0.002 0.000 0.247 42 K C 0.339 176.909 176.600 -0.050 0.000 0.973 42 K CA -0.234 56.029 56.287 -0.041 0.000 0.828 42 K CB 1.798 34.272 32.500 -0.043 0.000 1.272 42 K HN 0.645 nan 8.250 nan 0.000 0.439 43 A N 2.110 124.900 122.820 -0.050 0.000 2.406 43 A HA 0.413 4.732 4.320 -0.002 0.000 0.243 43 A C -2.145 175.407 177.584 -0.053 0.000 1.082 43 A CA -0.793 51.206 52.037 -0.062 0.000 0.786 43 A CB -0.660 18.308 19.000 -0.054 0.000 1.029 43 A HN 0.357 nan 8.150 nan 0.000 0.495 44 P HA 0.245 nan 4.420 nan 0.000 0.272 44 P C -0.617 176.708 177.300 0.041 0.000 1.230 44 P CA -0.212 62.880 63.100 -0.014 0.000 0.788 44 P CB 0.509 32.155 31.700 -0.089 0.000 0.949 45 K N 2.271 122.725 120.400 0.089 0.000 2.397 45 K HA 0.361 4.680 4.320 -0.002 0.000 0.253 45 K C -1.263 175.380 176.600 0.072 0.000 0.932 45 K CA -0.964 55.358 56.287 0.058 0.000 0.795 45 K CB 1.283 33.781 32.500 -0.004 0.000 1.159 45 K HN 0.325 nan 8.250 nan 0.000 0.424 46 L N 5.996 127.202 121.223 -0.027 0.000 2.361 46 L HA 0.190 4.529 4.340 -0.002 0.000 0.278 46 L C 0.159 176.892 176.870 -0.228 0.000 1.113 46 L CA 0.413 55.093 54.840 -0.267 0.000 0.849 46 L CB 0.453 42.210 42.059 -0.503 0.000 1.155 46 L HN 0.823 nan 8.230 nan 0.000 0.452 47 L N 5.170 126.282 121.223 -0.186 0.000 2.347 47 L HA 0.325 4.664 4.340 -0.002 0.000 0.196 47 L C -0.008 176.929 176.870 0.112 0.000 1.072 47 L CA 0.058 54.866 54.840 -0.053 0.000 0.817 47 L CB 0.098 42.078 42.059 -0.132 0.000 1.029 47 L HN 0.446 nan 8.230 nan 0.000 0.478 48 I N 0.174 120.817 120.570 0.122 0.000 2.534 48 I HA 0.264 4.433 4.170 -0.002 0.000 0.288 48 I C -1.148 175.109 176.117 0.234 0.000 1.077 48 I CA -0.619 60.815 61.300 0.222 0.000 1.051 48 I CB 1.773 39.935 38.000 0.271 0.000 1.234 48 I HN 0.007 nan 8.210 nan 0.000 0.425 49 Y N 2.301 122.652 120.300 0.085 0.000 2.549 49 Y HA 0.679 5.227 4.550 -0.004 0.000 0.339 49 Y C 0.842 176.839 175.900 0.161 0.000 1.053 49 Y CA -2.195 55.967 58.100 0.102 0.000 1.105 49 Y CB 1.324 39.821 38.460 0.060 0.000 1.258 49 Y HN 0.605 nan 8.280 nan 0.000 0.478 50 S N 0.639 116.456 115.700 0.196 0.000 3.787 50 S HA -0.044 4.425 4.470 -0.002 0.000 0.321 50 S C 0.786 175.401 174.600 0.025 0.000 1.119 50 S CA 1.097 59.338 58.200 0.069 0.000 0.918 50 S CB -1.772 61.406 63.200 -0.036 0.000 0.913 50 S HN 2.412 nan 8.310 nan 0.000 0.506 51 A N -0.980 121.884 122.820 0.073 0.000 3.413 51 A HA -0.198 4.120 4.320 -0.002 0.000 0.268 51 A C 1.140 178.870 177.584 0.244 0.000 1.128 51 A CA 2.057 54.214 52.037 0.200 0.000 1.062 51 A CB -2.270 16.928 19.000 0.330 0.000 1.121 51 A HN 2.286 nan 8.150 nan 0.000 0.895 52 S N -3.307 112.451 115.700 0.097 0.000 4.264 52 S HA 0.339 4.807 4.470 -0.002 0.000 0.079 52 S C -0.371 174.188 174.600 -0.068 0.000 0.855 52 S CA 0.621 58.859 58.200 0.063 0.000 0.881 52 S CB -1.050 62.195 63.200 0.074 0.000 0.809 52 S HN 1.373 nan 8.310 nan 0.000 0.753 53 S N 2.210 117.759 115.700 -0.252 0.000 2.438 53 S HA 0.495 4.964 4.470 -0.002 0.000 0.316 53 S C 0.087 174.522 174.600 -0.274 0.000 1.084 53 S CA -0.617 57.321 58.200 -0.438 0.000 1.107 53 S CB 0.835 63.421 63.200 -1.023 0.000 0.981 53 S HN 0.595 nan 8.310 nan 0.000 0.466 54 L N 4.448 125.671 121.223 -0.001 0.000 2.628 54 L HA 0.027 4.365 4.340 -0.002 0.000 0.274 54 L C -0.096 177.010 176.870 0.393 0.000 1.209 54 L CA 0.150 55.092 54.840 0.170 0.000 0.930 54 L CB 0.032 42.168 42.059 0.129 0.000 1.183 54 L HN 0.664 nan 8.230 nan 0.000 0.492 55 Y N 4.297 124.782 120.300 0.308 0.000 2.497 55 Y HA -0.024 4.524 4.550 -0.003 0.000 0.334 55 Y C 0.843 176.827 175.900 0.140 0.000 1.199 55 Y CA -0.247 58.012 58.100 0.265 0.000 1.425 55 Y CB 0.737 39.267 38.460 0.116 0.000 1.291 55 Y HN 0.549 nan 8.280 nan 0.000 0.562 56 S N 3.571 118.915 115.700 -0.594 0.000 2.558 56 S HA 0.291 4.759 4.470 -0.002 0.000 0.291 56 S C 1.097 175.454 174.600 -0.405 0.000 1.306 56 S CA 1.093 59.016 58.200 -0.462 0.000 1.056 56 S CB -0.100 62.814 63.200 -0.476 0.000 0.836 56 S HN 1.272 nan 8.310 nan 0.000 0.504 57 G N 1.724 110.431 108.800 -0.155 0.000 2.304 57 G HA2 -0.282 3.676 3.960 -0.002 0.000 0.252 57 G HA3 -0.282 3.676 3.960 -0.002 0.000 0.252 57 G C 0.229 175.146 174.900 0.028 0.000 1.014 57 G CA 0.150 45.215 45.100 -0.059 0.000 0.619 57 G HN 0.845 nan 8.290 nan 0.000 0.525 58 V N 2.560 122.511 119.914 0.061 0.000 2.740 58 V HA 0.392 4.511 4.120 -0.002 0.000 0.303 58 V C -1.334 174.871 176.094 0.185 0.000 1.054 58 V CA -0.904 61.473 62.300 0.129 0.000 1.106 58 V CB 0.822 32.726 31.823 0.136 0.000 0.957 58 V HN 0.204 nan 8.190 nan 0.000 0.486 59 P HA 0.156 nan 4.420 nan 0.000 0.267 59 P C 0.635 178.090 177.300 0.258 0.000 1.205 59 P CA 0.131 63.392 63.100 0.269 0.000 0.765 59 P CB 0.608 32.503 31.700 0.325 0.000 0.828 60 S N 2.681 118.462 115.700 0.134 0.000 2.528 60 S HA -0.165 4.303 4.470 -0.002 0.000 0.244 60 S C 1.659 176.291 174.600 0.052 0.000 0.982 60 S CA 0.715 58.972 58.200 0.094 0.000 0.953 60 S CB -0.479 62.753 63.200 0.053 0.000 0.754 60 S HN 0.562 nan 8.310 nan 0.000 0.529 61 R N 0.386 120.885 120.500 -0.002 0.000 2.115 61 R HA 0.013 4.352 4.340 -0.002 0.000 0.230 61 R C -0.021 176.161 176.300 -0.197 0.000 1.111 61 R CA 0.608 56.623 56.100 -0.143 0.000 0.976 61 R CB -0.679 29.465 30.300 -0.260 0.000 0.870 61 R HN 0.295 nan 8.270 nan 0.000 0.445 62 F N 1.913 121.869 119.950 0.010 0.000 2.518 62 F HA 0.204 4.730 4.527 -0.002 0.000 0.359 62 F C 0.798 176.588 175.800 -0.017 0.000 1.118 62 F CA 0.494 58.491 58.000 -0.005 0.000 1.287 62 F CB 1.125 40.152 39.000 0.045 0.000 1.132 62 F HN 0.060 nan 8.300 nan 0.000 0.587 63 S N 1.380 117.156 115.700 0.128 0.000 2.543 63 S HA 0.794 5.263 4.470 -0.002 0.000 0.274 63 S C -0.842 173.748 174.600 -0.016 0.000 1.149 63 S CA -0.355 57.873 58.200 0.048 0.000 0.866 63 S CB 1.454 64.658 63.200 0.006 0.000 1.111 63 S HN 1.036 nan 8.310 nan 0.000 0.457 64 G N 0.596 109.412 108.800 0.028 0.000 2.563 64 G HA2 0.615 4.574 3.960 -0.002 0.000 0.302 64 G HA3 0.615 4.574 3.960 -0.002 0.000 0.302 64 G C 0.120 175.087 174.900 0.111 0.000 1.301 64 G CA 0.144 45.288 45.100 0.073 0.000 0.965 64 G HN 0.985 nan 8.290 nan 0.000 0.480 65 S N 0.173 115.969 115.700 0.160 0.000 3.186 65 S HA 0.476 4.945 4.470 -0.002 0.000 0.253 65 S C 1.210 175.849 174.600 0.064 0.000 1.071 65 S CA 1.545 59.798 58.200 0.089 0.000 0.796 65 S CB -0.503 62.717 63.200 0.033 0.000 0.818 65 S HN 2.563 nan 8.310 nan 0.000 0.498 66 G N 0.951 109.775 108.800 0.040 0.000 3.295 66 G HA2 -0.116 3.843 3.960 -0.002 0.000 0.627 66 G HA3 -0.116 3.843 3.960 -0.002 0.000 0.627 66 G C -0.365 174.356 174.900 -0.299 0.000 0.847 66 G CA 0.312 45.203 45.100 -0.349 0.000 0.907 66 G HN 0.896 nan 8.290 nan 0.000 0.502 67 S N 2.092 117.555 115.700 -0.395 0.000 2.389 67 S HA 0.654 5.123 4.470 -0.002 0.000 0.201 67 S C 1.320 175.782 174.600 -0.229 0.000 1.422 67 S CA 1.115 59.179 58.200 -0.226 0.000 1.216 67 S CB 0.122 63.239 63.200 -0.139 0.000 1.130 67 S HN 2.645 nan 8.310 nan 0.000 0.465 68 G N 3.267 111.945 108.800 -0.203 0.000 2.846 68 G HA2 -0.389 3.570 3.960 -0.002 0.000 0.317 68 G HA3 -0.389 3.570 3.960 -0.002 0.000 0.317 68 G C 0.981 175.750 174.900 -0.219 0.000 1.210 68 G CA 1.409 46.420 45.100 -0.149 0.000 0.972 68 G HN 1.370 nan 8.290 nan 0.000 0.567 69 T N -1.498 112.955 114.554 -0.169 0.000 3.040 69 T HA 0.469 4.818 4.350 -0.002 0.000 0.266 69 T C -0.075 174.577 174.700 -0.081 0.000 1.005 69 T CA 0.956 63.015 62.100 -0.069 0.000 0.906 69 T CB 0.512 69.413 68.868 0.055 0.000 1.082 69 T HN 0.416 nan 8.240 nan 0.000 0.531 70 D N 1.365 121.631 120.400 -0.224 0.000 2.198 70 D HA 0.546 5.184 4.640 -0.002 0.000 0.245 70 D C -1.024 175.094 176.300 -0.302 0.000 1.079 70 D CA -0.315 53.625 54.000 -0.099 0.000 0.854 70 D CB 0.767 41.544 40.800 -0.039 0.000 1.148 70 D HN 0.275 nan 8.370 nan 0.000 0.456 71 F N 0.580 120.622 119.950 0.153 0.000 2.495 71 F HA 0.434 4.959 4.527 -0.004 0.000 0.327 71 F C 0.658 176.664 175.800 0.344 0.000 1.103 71 F CA -0.876 57.273 58.000 0.250 0.000 0.949 71 F CB 1.928 41.098 39.000 0.284 0.000 1.142 71 F HN 0.064 nan 8.300 nan 0.000 0.457 72 T N 1.378 116.154 114.554 0.370 0.000 2.829 72 T HA 0.662 5.011 4.350 -0.002 0.000 0.280 72 T C -1.176 173.473 174.700 -0.085 0.000 0.999 72 T CA -0.786 61.401 62.100 0.145 0.000 0.983 72 T CB 1.781 70.668 68.868 0.032 0.000 0.968 72 T HN 0.465 nan 8.240 nan 0.000 0.446 73 L N 2.454 123.356 121.223 -0.535 0.000 2.287 73 L HA 0.685 5.024 4.340 -0.002 0.000 0.287 73 L C -0.409 176.203 176.870 -0.431 0.000 1.022 73 L CA 0.107 54.455 54.840 -0.820 0.000 0.814 73 L CB 1.463 42.510 42.059 -1.687 0.000 1.217 73 L HN 0.877 nan 8.230 nan 0.000 0.420 74 T N 6.372 120.770 114.554 -0.261 0.000 2.855 74 T HA 0.634 4.982 4.350 -0.002 0.000 0.281 74 T C -0.304 174.286 174.700 -0.183 0.000 1.007 74 T CA -0.176 61.811 62.100 -0.189 0.000 1.009 74 T CB 1.029 69.825 68.868 -0.120 0.000 0.983 74 T HN 0.465 nan 8.240 nan 0.000 0.455 75 I N 2.530 122.968 120.570 -0.220 0.000 2.420 75 I HA 0.225 4.394 4.170 -0.002 0.000 0.282 75 I C 1.418 177.402 176.117 -0.222 0.000 1.019 75 I CA -0.481 60.639 61.300 -0.300 0.000 1.130 75 I CB 1.795 39.574 38.000 -0.369 0.000 1.262 75 I HN 0.686 nan 8.210 nan 0.000 0.454 76 S N 4.292 119.873 115.700 -0.197 0.000 2.382 76 S HA -0.020 4.449 4.470 -0.002 0.000 0.228 76 S C 0.754 175.283 174.600 -0.119 0.000 1.027 76 S CA 1.142 59.264 58.200 -0.130 0.000 0.991 76 S CB 0.182 63.320 63.200 -0.103 0.000 0.823 76 S HN 0.659 nan 8.310 nan 0.000 0.469 77 S N -0.055 115.557 115.700 -0.146 0.000 2.556 77 S HA 0.626 5.095 4.470 -0.002 0.000 0.271 77 S C -1.626 172.891 174.600 -0.138 0.000 1.135 77 S CA -0.772 57.360 58.200 -0.112 0.000 0.858 77 S CB 1.811 64.963 63.200 -0.080 0.000 1.114 77 S HN 0.411 nan 8.310 nan 0.000 0.468 78 L N 2.998 124.168 121.223 -0.090 0.000 2.318 78 L HA 0.534 4.873 4.340 -0.002 0.000 0.277 78 L C -0.647 176.215 176.870 -0.013 0.000 1.008 78 L CA -0.085 54.715 54.840 -0.067 0.000 0.846 78 L CB 0.811 42.847 42.059 -0.038 0.000 1.220 78 L HN 0.506 nan 8.230 nan 0.000 0.423 79 Q N 4.972 124.775 119.800 0.005 0.000 2.249 79 Q HA 0.426 4.764 4.340 -0.002 0.000 0.226 79 Q C -1.841 174.225 176.000 0.111 0.000 0.983 79 Q CA -2.202 53.629 55.803 0.046 0.000 0.930 79 Q CB 0.460 29.226 28.738 0.047 0.000 1.193 79 Q HN 0.366 nan 8.270 nan 0.000 0.508 80 P HA -0.222 nan 4.420 nan 0.000 0.214 80 P C 0.855 178.357 177.300 0.336 0.000 1.169 80 P CA 1.682 64.874 63.100 0.154 0.000 0.908 80 P CB 0.172 31.930 31.700 0.097 0.000 0.791 81 E N -0.787 119.568 120.200 0.258 0.000 2.526 81 E HA -0.140 4.209 4.350 -0.002 0.000 0.198 81 E C 0.324 177.045 176.600 0.202 0.000 1.091 81 E CA 0.935 57.483 56.400 0.247 0.000 0.880 81 E CB -0.896 28.898 29.700 0.156 0.000 0.873 81 E HN 0.300 nan 8.360 nan 0.000 0.527 82 D N 0.795 121.366 120.400 0.285 0.000 2.369 82 D HA 0.044 4.683 4.640 -0.002 0.000 0.211 82 D C 0.230 176.735 176.300 0.341 0.000 1.077 82 D CA -0.206 53.988 54.000 0.323 0.000 0.842 82 D CB -0.236 40.752 40.800 0.314 0.000 0.947 82 D HN 0.284 nan 8.370 nan 0.000 0.509 83 F N 1.525 121.573 119.950 0.164 0.000 2.533 83 F HA 0.506 5.032 4.527 -0.001 0.000 0.378 83 F C 0.086 175.966 175.800 0.134 0.000 1.070 83 F CA -1.101 56.992 58.000 0.154 0.000 1.172 83 F CB 0.322 39.377 39.000 0.092 0.000 1.085 83 F HN -0.081 nan 8.300 nan 0.000 0.552 84 A N 2.784 125.655 122.820 0.086 0.000 2.552 84 A HA 0.684 5.003 4.320 -0.002 0.000 0.308 84 A C -0.492 177.107 177.584 0.025 0.000 1.114 84 A CA -0.334 51.632 52.037 -0.118 0.000 0.610 84 A CB 0.524 19.319 19.000 -0.342 0.000 1.402 84 A HN 1.202 nan 8.150 nan 0.000 0.563 85 T N -1.428 113.057 114.554 -0.114 0.000 2.940 85 T HA 0.774 5.123 4.350 -0.002 0.000 0.288 85 T C -1.371 173.176 174.700 -0.254 0.000 1.033 85 T CA -0.274 61.795 62.100 -0.052 0.000 1.033 85 T CB 0.949 69.759 68.868 -0.097 0.000 1.079 85 T HN 0.748 nan 8.240 nan 0.000 0.496 86 Y N 0.652 120.894 120.300 -0.097 0.000 2.442 86 Y HA 0.601 5.149 4.550 -0.003 0.000 0.344 86 Y C -1.021 174.914 175.900 0.059 0.000 0.976 86 Y CA -1.095 57.072 58.100 0.111 0.000 1.040 86 Y CB 1.985 40.558 38.460 0.188 0.000 1.228 86 Y HN 0.682 nan 8.280 nan 0.000 0.451 87 Y N 1.324 121.939 120.300 0.526 0.000 2.425 87 Y HA 0.540 5.088 4.550 -0.002 0.000 0.344 87 Y C 0.155 176.270 175.900 0.358 0.000 0.969 87 Y CA -1.357 57.000 58.100 0.429 0.000 1.052 87 Y CB 1.371 40.038 38.460 0.344 0.000 1.215 87 Y HN 0.774 nan 8.280 nan 0.000 0.451 88 c N 1.515 120.134 118.600 0.032 0.000 2.500 88 c HA 0.723 5.292 4.570 -0.002 0.000 0.367 88 c C -0.300 173.655 174.090 -0.224 0.000 1.283 88 c CA -0.601 55.288 56.329 -0.734 0.000 2.456 88 c CB 0.992 42.676 42.510 -1.377 0.000 2.457 88 c HN 0.891 nan 8.230 nan 0.000 0.632 89 Q N 0.972 120.559 119.800 -0.355 0.000 2.379 89 Q HA 0.493 4.832 4.340 -0.002 0.000 0.278 89 Q C -1.556 174.244 176.000 -0.335 0.000 1.068 89 Q CA -0.172 55.413 55.803 -0.362 0.000 0.816 89 Q CB 2.235 30.730 28.738 -0.405 0.000 1.387 89 Q HN 0.944 nan 8.270 nan 0.000 0.413 90 Q N 1.612 121.227 119.800 -0.308 0.000 2.274 90 Q HA 0.432 4.771 4.340 -0.002 0.000 0.260 90 Q C -1.381 174.566 176.000 -0.087 0.000 0.974 90 Q CA -0.427 55.218 55.803 -0.262 0.000 0.876 90 Q CB 0.915 29.531 28.738 -0.203 0.000 1.297 90 Q HN 0.618 nan 8.270 nan 0.000 0.446 91 Y N -0.323 119.892 120.300 -0.142 0.000 2.555 91 Y HA 0.562 5.109 4.550 -0.005 0.000 0.317 91 Y C 0.284 176.147 175.900 -0.061 0.000 0.928 91 Y CA -0.780 57.264 58.100 -0.092 0.000 1.116 91 Y CB 0.428 38.830 38.460 -0.097 0.000 1.169 91 Y HN 0.650 nan 8.280 nan 0.000 0.627 92 S N -0.176 115.453 115.700 -0.118 0.000 2.517 92 S HA 0.320 4.789 4.470 -0.002 0.000 0.214 92 S C -0.471 173.916 174.600 -0.355 0.000 0.991 92 S CA 0.218 58.272 58.200 -0.242 0.000 0.906 92 S CB 0.063 63.101 63.200 -0.269 0.000 0.789 92 S HN 0.472 nan 8.310 nan 0.000 0.513 93 Y N 0.465 120.740 120.300 -0.041 0.000 2.570 93 Y HA 0.356 4.910 4.550 0.006 0.000 0.345 93 Y C 1.457 177.352 175.900 -0.010 0.000 1.014 93 Y CA -0.734 57.352 58.100 -0.023 0.000 1.063 93 Y CB 1.445 39.888 38.460 -0.029 0.000 1.272 93 Y HN 0.026 nan 8.280 nan 0.000 0.477 94 S N 0.074 115.864 115.700 0.149 0.000 2.447 94 S HA -0.027 4.441 4.470 -0.002 0.000 0.233 94 S C 0.488 175.130 174.600 0.070 0.000 1.006 94 S CA 0.653 58.901 58.200 0.080 0.000 0.957 94 S CB -0.406 62.825 63.200 0.053 0.000 0.773 94 S HN 0.505 nan 8.310 nan 0.000 0.507 95 L N 3.414 124.687 121.223 0.083 0.000 2.395 95 L HA 0.301 4.640 4.340 -0.002 0.000 0.268 95 L C -0.061 176.830 176.870 0.034 0.000 1.223 95 L CA -0.432 54.435 54.840 0.044 0.000 1.093 95 L CB -0.219 41.852 42.059 0.021 0.000 1.349 95 L HN 0.234 nan 8.230 nan 0.000 0.427 96 L N 2.527 123.761 121.223 0.020 0.000 2.506 96 L HA 0.160 4.499 4.340 -0.002 0.000 0.281 96 L C 0.656 177.480 176.870 -0.077 0.000 1.228 96 L CA 0.304 55.124 54.840 -0.033 0.000 0.850 96 L CB 0.173 42.189 42.059 -0.073 0.000 1.110 96 L HN 0.547 nan 8.230 nan 0.000 0.496 97 T N -0.895 113.563 114.554 -0.159 0.000 2.916 97 T HA 0.624 4.973 4.350 -0.002 0.000 0.298 97 T C -0.744 173.806 174.700 -0.250 0.000 1.031 97 T CA -0.673 61.356 62.100 -0.119 0.000 0.993 97 T CB 1.421 70.253 68.868 -0.060 0.000 1.045 97 T HN 0.182 nan 8.240 nan 0.000 0.454 98 F N 0.961 120.886 119.950 -0.042 0.000 2.458 98 F HA 0.677 5.204 4.527 0.000 0.000 0.330 98 F C 1.304 177.118 175.800 0.024 0.000 1.082 98 F CA -0.454 57.529 58.000 -0.028 0.000 0.995 98 F CB 1.701 40.653 39.000 -0.081 0.000 1.170 98 F HN 0.994 nan 8.300 nan 0.000 0.478 99 G N 0.928 109.885 108.800 0.261 0.000 2.634 99 G HA2 0.135 4.094 3.960 -0.002 0.000 0.255 99 G HA3 0.135 4.094 3.960 -0.002 0.000 0.255 99 G C 0.252 175.349 174.900 0.327 0.000 1.205 99 G CA -0.351 44.882 45.100 0.222 0.000 0.884 99 G HN 0.773 nan 8.290 nan 0.000 0.549 100 Q N -0.641 119.297 119.800 0.229 0.000 2.435 100 Q HA 0.276 4.615 4.340 -0.002 0.000 0.207 100 Q C 1.141 177.280 176.000 0.231 0.000 0.956 100 Q CA 0.856 56.792 55.803 0.221 0.000 0.917 100 Q CB 0.100 28.919 28.738 0.134 0.000 0.997 100 Q HN 1.076 nan 8.270 nan 0.000 0.497 101 G N -0.180 108.690 108.800 0.116 0.000 2.770 101 G HA2 -0.129 3.830 3.960 -0.002 0.000 0.686 101 G HA3 -0.129 3.830 3.960 -0.002 0.000 0.686 101 G C -0.715 174.133 174.900 -0.085 0.000 1.180 101 G CA -0.669 44.267 45.100 -0.274 0.000 0.767 101 G HN 0.010 nan 8.290 nan 0.000 0.646 102 T N 1.531 116.041 114.554 -0.073 0.000 2.812 102 T HA 0.574 4.923 4.350 -0.002 0.000 0.282 102 T C 0.231 174.970 174.700 0.064 0.000 0.990 102 T CA -0.656 61.469 62.100 0.043 0.000 0.960 102 T CB 1.901 70.831 68.868 0.103 0.000 0.948 102 T HN 0.757 nan 8.240 nan 0.000 0.438 103 K N 2.788 123.233 120.400 0.076 0.000 2.276 103 K HA 0.462 4.780 4.320 -0.002 0.000 0.285 103 K C -0.922 175.778 176.600 0.166 0.000 1.062 103 K CA -0.506 55.852 56.287 0.117 0.000 0.918 103 K CB 0.521 33.086 32.500 0.107 0.000 1.055 103 K HN 0.346 nan 8.250 nan 0.000 0.477 104 V N 5.914 125.968 119.914 0.233 0.000 2.304 104 V HA 0.135 4.254 4.120 -0.002 0.000 0.269 104 V C -0.458 175.797 176.094 0.269 0.000 1.036 104 V CA -0.515 61.929 62.300 0.240 0.000 0.840 104 V CB 0.531 32.529 31.823 0.293 0.000 1.036 104 V HN 0.929 nan 8.190 nan 0.000 0.466 105 E N 4.678 125.021 120.200 0.239 0.000 2.243 105 E HA 0.624 4.972 4.350 -0.002 0.000 0.260 105 E C -0.307 176.403 176.600 0.184 0.000 0.985 105 E CA -1.000 55.556 56.400 0.260 0.000 0.858 105 E CB 1.837 31.727 29.700 0.316 0.000 1.210 105 E HN 0.438 nan 8.360 nan 0.000 0.411 106 I N 0.918 121.541 120.570 0.089 0.000 2.396 106 I HA 0.180 4.349 4.170 -0.002 0.000 0.289 106 I C -0.495 175.569 176.117 -0.090 0.000 1.056 106 I CA -0.376 60.900 61.300 -0.041 0.000 1.365 106 I CB 0.422 38.306 38.000 -0.194 0.000 1.407 106 I HN 0.486 nan 8.210 nan 0.000 0.509 107 K N 7.368 127.749 120.400 -0.031 0.000 2.219 107 K HA 0.241 4.560 4.320 -0.002 0.000 0.280 107 K C 0.598 177.091 176.600 -0.180 0.000 1.104 107 K CA -0.039 56.249 56.287 0.002 0.000 0.925 107 K CB 0.285 32.847 32.500 0.103 0.000 1.261 107 K HN 0.779 nan 8.250 nan 0.000 0.445 108 R N 1.205 121.390 120.500 -0.526 0.000 2.072 108 R HA 0.374 4.713 4.340 -0.002 0.000 0.214 108 R C 0.143 176.336 176.300 -0.177 0.000 1.168 108 R CA 0.474 56.339 56.100 -0.391 0.000 1.020 108 R CB -0.110 29.883 30.300 -0.512 0.000 0.914 108 R HN 0.488 nan 8.270 nan 0.000 0.449 109 T N -1.762 112.745 114.554 -0.078 0.000 2.629 109 T HA 0.328 4.677 4.350 -0.002 0.000 0.239 109 T C -0.756 174.152 174.700 0.347 0.000 1.149 109 T CA -0.219 61.961 62.100 0.132 0.000 1.202 109 T CB 0.671 69.580 68.868 0.069 0.000 1.891 109 T HN -0.154 nan 8.240 nan 0.000 0.430 110 V N 0.876 120.931 119.914 0.235 0.000 2.965 110 V HA 0.652 4.771 4.120 -0.002 0.000 0.403 110 V C 0.061 176.239 176.094 0.140 0.000 1.393 110 V CA -0.561 61.840 62.300 0.168 0.000 1.554 110 V CB 0.238 32.090 31.823 0.048 0.000 1.360 110 V HN 1.008 nan 8.190 nan 0.000 0.657 111 A N 0.970 123.928 122.820 0.231 0.000 2.354 111 A HA 0.871 5.190 4.320 -0.002 0.000 0.269 111 A C 0.484 178.241 177.584 0.287 0.000 1.109 111 A CA 0.445 52.602 52.037 0.200 0.000 0.800 111 A CB 0.893 19.995 19.000 0.170 0.000 1.045 111 A HN 0.947 nan 8.150 nan 0.000 0.489 112 A N 3.235 126.184 122.820 0.214 0.000 2.303 112 A HA 0.755 5.073 4.320 -0.002 0.000 0.317 112 A C -2.583 175.130 177.584 0.215 0.000 1.149 112 A CA -1.739 50.443 52.037 0.242 0.000 0.822 112 A CB 0.034 19.105 19.000 0.117 0.000 1.131 112 A HN 0.626 nan 8.150 nan 0.000 0.493 113 P HA 0.194 nan 4.420 nan 0.000 0.271 113 P C -0.363 176.935 177.300 -0.003 0.000 1.218 113 P CA 0.030 63.194 63.100 0.107 0.000 0.780 113 P CB 0.675 32.285 31.700 -0.149 0.000 0.901 114 S N 1.147 116.854 115.700 0.012 0.000 2.474 114 S HA 0.255 4.724 4.470 -0.002 0.000 0.276 114 S C 0.003 174.342 174.600 -0.436 0.000 1.227 114 S CA -0.472 57.595 58.200 -0.221 0.000 1.050 114 S CB 0.007 63.223 63.200 0.027 0.000 0.939 114 S HN 0.123 nan 8.310 nan 0.000 0.490 115 V N 5.481 125.000 119.914 -0.659 0.000 2.427 115 V HA 0.582 4.701 4.120 -0.002 0.000 0.286 115 V C -0.760 174.790 176.094 -0.908 0.000 1.034 115 V CA -0.431 61.535 62.300 -0.557 0.000 0.893 115 V CB 0.559 32.182 31.823 -0.334 0.000 0.982 115 V HN 0.754 nan 8.190 nan 0.000 0.452 116 F N 4.154 124.073 119.950 -0.051 0.000 2.574 116 F HA 0.567 5.093 4.527 -0.002 0.000 0.313 116 F C -0.261 175.444 175.800 -0.158 0.000 1.130 116 F CA -0.536 57.367 58.000 -0.162 0.000 0.936 116 F CB 1.750 40.591 39.000 -0.265 0.000 1.219 116 F HN 0.282 nan 8.300 nan 0.000 0.445 117 I N 3.279 123.849 120.570 0.001 0.000 2.353 117 I HA 0.470 4.639 4.170 -0.002 0.000 0.293 117 I C -1.364 174.763 176.117 0.017 0.000 0.992 117 I CA -0.478 60.896 61.300 0.123 0.000 1.268 117 I CB 0.797 38.923 38.000 0.209 0.000 1.387 117 I HN 0.452 nan 8.210 nan 0.000 0.478 118 F N 8.066 128.215 119.950 0.332 0.000 2.480 118 F HA 0.553 5.079 4.527 -0.002 0.000 0.329 118 F C -2.051 173.877 175.800 0.215 0.000 1.091 118 F CA -2.125 56.006 58.000 0.218 0.000 0.972 118 F CB 1.304 40.391 39.000 0.145 0.000 1.150 118 F HN 0.307 nan 8.300 nan 0.000 0.467 119 P HA 0.255 nan 4.420 nan 0.000 0.279 119 P C -2.722 174.567 177.300 -0.019 0.000 1.252 119 P CA -1.885 61.150 63.100 -0.108 0.000 0.811 119 P CB 0.241 31.647 31.700 -0.489 0.000 1.035 120 P HA 0.088 nan 4.420 nan 0.000 0.271 120 P C -0.170 177.054 177.300 -0.127 0.000 1.220 120 P CA 0.148 63.155 63.100 -0.154 0.000 0.768 120 P CB 0.373 31.842 31.700 -0.385 0.000 0.848 121 S N 1.980 117.625 115.700 -0.092 0.000 2.563 121 S HA -0.046 4.423 4.470 -0.002 0.000 0.284 121 S C 1.208 175.772 174.600 -0.061 0.000 1.331 121 S CA 0.023 58.183 58.200 -0.066 0.000 1.047 121 S CB 0.034 63.202 63.200 -0.054 0.000 0.859 121 S HN 0.465 nan 8.310 nan 0.000 0.514 122 D N 1.561 121.938 120.400 -0.039 0.000 2.265 122 D HA -0.097 4.541 4.640 -0.002 0.000 0.208 122 D C 1.698 177.984 176.300 -0.023 0.000 0.977 122 D CA 1.180 55.168 54.000 -0.021 0.000 0.871 122 D CB 0.123 40.916 40.800 -0.012 0.000 0.925 122 D HN 0.625 nan 8.370 nan 0.000 0.485 123 E N -0.046 120.135 120.200 -0.031 0.000 2.047 123 E HA -0.221 4.128 4.350 -0.002 0.000 0.191 123 E C 1.937 178.516 176.600 -0.036 0.000 0.987 123 E CA 0.697 57.079 56.400 -0.029 0.000 0.799 123 E CB -0.155 29.526 29.700 -0.031 0.000 0.752 123 E HN 0.380 nan 8.360 nan 0.000 0.449 124 Q N 0.567 120.336 119.800 -0.052 0.000 2.311 124 Q HA -0.102 4.236 4.340 -0.002 0.000 0.203 124 Q C 1.859 177.820 176.000 -0.066 0.000 0.954 124 Q CA 0.362 56.127 55.803 -0.063 0.000 0.885 124 Q CB 0.249 28.937 28.738 -0.084 0.000 0.963 124 Q HN 0.180 nan 8.270 nan 0.000 0.471 125 L N 1.565 122.751 121.223 -0.060 0.000 2.465 125 L HA -0.107 4.231 4.340 -0.002 0.000 0.224 125 L C 1.950 178.814 176.870 -0.009 0.000 1.145 125 L CA 1.665 56.484 54.840 -0.034 0.000 0.834 125 L CB -0.536 41.524 42.059 0.001 0.000 0.944 125 L HN 0.371 nan 8.230 nan 0.000 0.451 126 K N -2.597 117.794 120.400 -0.015 0.000 2.404 126 K HA 0.048 4.367 4.320 -0.002 0.000 0.194 126 K C 1.550 178.144 176.600 -0.011 0.000 1.023 126 K CA 0.472 56.754 56.287 -0.008 0.000 1.094 126 K CB 0.144 32.640 32.500 -0.008 0.000 0.841 126 K HN -0.065 nan 8.250 nan 0.000 0.523 127 S N -0.385 115.304 115.700 -0.018 0.000 2.539 127 S HA 0.265 4.734 4.470 -0.002 0.000 0.221 127 S C 1.069 175.660 174.600 -0.015 0.000 0.987 127 S CA 0.280 58.470 58.200 -0.018 0.000 0.929 127 S CB 0.191 63.377 63.200 -0.024 0.000 0.832 127 S HN 0.714 nan 8.310 nan 0.000 0.492 128 G N 1.179 109.972 108.800 -0.012 0.000 2.195 128 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.246 128 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.246 128 G C 0.262 175.155 174.900 -0.013 0.000 0.984 128 G CA 0.437 45.535 45.100 -0.003 0.000 0.633 128 G HN 0.887 nan 8.290 nan 0.000 0.525 129 T N -1.574 112.957 114.554 -0.037 0.000 2.943 129 T HA 0.862 5.211 4.350 -0.002 0.000 0.284 129 T C -0.171 174.459 174.700 -0.117 0.000 1.015 129 T CA 0.218 62.283 62.100 -0.059 0.000 1.042 129 T CB 2.469 71.302 68.868 -0.057 0.000 1.055 129 T HN 1.800 nan 8.240 nan 0.000 0.500 130 A N 1.147 123.875 122.820 -0.152 0.000 2.414 130 A HA 0.674 4.993 4.320 -0.002 0.000 0.286 130 A C -0.327 177.106 177.584 -0.251 0.000 1.073 130 A CA -0.755 51.101 52.037 -0.302 0.000 0.727 130 A CB 1.441 20.193 19.000 -0.414 0.000 1.215 130 A HN 0.697 nan 8.150 nan 0.000 0.430 131 S N 1.557 117.109 115.700 -0.247 0.000 2.733 131 S HA 0.507 4.976 4.470 -0.002 0.000 0.307 131 S C -0.391 174.129 174.600 -0.132 0.000 1.127 131 S CA -0.328 57.768 58.200 -0.173 0.000 1.097 131 S CB 0.875 64.006 63.200 -0.114 0.000 1.003 131 S HN 0.661 nan 8.310 nan 0.000 0.477 132 V N 4.419 124.230 119.914 -0.172 0.000 2.539 132 V HA 0.598 4.717 4.120 -0.002 0.000 0.292 132 V C 0.184 176.301 176.094 0.039 0.000 1.045 132 V CA -0.578 61.697 62.300 -0.041 0.000 0.945 132 V CB 1.537 33.302 31.823 -0.095 0.000 0.993 132 V HN 0.581 nan 8.190 nan 0.000 0.464 133 V N 2.163 122.335 119.914 0.430 0.000 3.019 133 V HA 0.626 4.745 4.120 -0.002 0.000 0.317 133 V C -0.364 176.223 176.094 0.821 0.000 1.094 133 V CA -0.636 62.021 62.300 0.595 0.000 1.000 133 V CB 2.032 34.113 31.823 0.429 0.000 1.060 133 V HN 1.009 nan 8.190 nan 0.000 0.443 134 c N 3.546 122.490 118.600 0.572 0.000 2.727 134 c HA 0.513 5.082 4.570 -0.002 0.000 0.369 134 c C -0.991 173.221 174.090 0.204 0.000 1.067 134 c CA -0.484 55.963 56.329 0.197 0.000 1.273 134 c CB -0.051 42.237 42.510 -0.369 0.000 1.778 134 c HN 0.949 nan 8.230 nan 0.000 0.467 135 L N 6.004 127.390 121.223 0.272 0.000 2.272 135 L HA 0.614 4.953 4.340 -0.002 0.000 0.289 135 L C -1.180 175.806 176.870 0.194 0.000 1.032 135 L CA -0.565 54.468 54.840 0.322 0.000 0.810 135 L CB 1.242 43.637 42.059 0.560 0.000 1.205 135 L HN 0.627 nan 8.230 nan 0.000 0.422 136 L N 5.362 126.674 121.223 0.147 0.000 2.314 136 L HA 0.339 4.678 4.340 -0.002 0.000 0.275 136 L C -0.153 176.913 176.870 0.326 0.000 1.068 136 L CA 0.038 54.916 54.840 0.063 0.000 0.894 136 L CB 0.572 42.529 42.059 -0.170 0.000 1.275 136 L HN 0.501 nan 8.230 nan 0.000 0.432 137 N N 2.765 121.649 118.700 0.307 0.000 2.426 137 N HA 0.298 5.037 4.740 -0.002 0.000 0.275 137 N C -0.588 175.146 175.510 0.374 0.000 1.019 137 N CA -0.157 53.114 53.050 0.370 0.000 0.941 137 N CB 0.387 39.111 38.487 0.396 0.000 1.123 137 N HN 0.469 nan 8.380 nan 0.000 0.486 138 N N 1.853 120.725 118.700 0.288 0.000 2.482 138 N HA -0.208 4.531 4.740 -0.002 0.000 0.288 138 N C -1.675 173.998 175.510 0.273 0.000 1.319 138 N CA 0.817 53.963 53.050 0.159 0.000 0.671 138 N CB -1.010 37.562 38.487 0.141 0.000 0.911 138 N HN 0.472 nan 8.380 nan 0.000 0.531 139 F N 0.105 120.153 119.950 0.164 0.000 2.686 139 F HA 0.767 5.293 4.527 -0.002 0.000 0.311 139 F C -1.348 174.675 175.800 0.373 0.000 1.128 139 F CA -1.224 56.911 58.000 0.225 0.000 0.946 139 F CB 1.269 40.354 39.000 0.142 0.000 1.336 139 F HN 0.087 nan 8.300 nan 0.000 0.457 140 Y N 1.813 122.394 120.300 0.468 0.000 2.482 140 Y HA 0.687 5.236 4.550 -0.002 0.000 0.334 140 Y C -3.160 173.018 175.900 0.464 0.000 1.091 140 Y CA -2.099 56.253 58.100 0.419 0.000 1.027 140 Y CB 2.936 41.488 38.460 0.153 0.000 1.306 140 Y HN 0.470 nan 8.280 nan 0.000 0.446 141 P HA 0.358 nan 4.420 nan 0.000 0.281 141 P C 0.063 177.496 177.300 0.222 0.000 1.281 141 P CA -0.465 62.326 63.100 -0.515 0.000 0.811 141 P CB 1.194 32.467 31.700 -0.713 0.000 1.154 142 R N -0.020 120.493 120.500 0.022 0.000 2.091 142 R HA -0.137 4.201 4.340 -0.002 0.000 0.238 142 R C -0.075 176.214 176.300 -0.018 0.000 1.136 142 R CA 1.372 57.356 56.100 -0.194 0.000 0.959 142 R CB -0.596 29.300 30.300 -0.673 0.000 0.856 142 R HN 0.435 nan 8.270 nan 0.000 0.437 143 E N 0.647 120.841 120.200 -0.009 0.000 2.752 143 E HA 0.040 4.389 4.350 -0.002 0.000 0.241 143 E C -0.652 175.959 176.600 0.017 0.000 1.016 143 E CA 0.862 57.266 56.400 0.008 0.000 0.952 143 E CB 0.841 30.555 29.700 0.024 0.000 0.921 143 E HN 0.447 nan 8.360 nan 0.000 0.515 144 A N 2.925 125.695 122.820 -0.084 0.000 2.534 144 A HA 0.848 5.167 4.320 -0.002 0.000 0.300 144 A C -1.026 176.472 177.584 -0.143 0.000 1.223 144 A CA -0.716 51.197 52.037 -0.207 0.000 0.666 144 A CB 1.868 20.538 19.000 -0.551 0.000 1.316 144 A HN 0.250 nan 8.150 nan 0.000 0.468 145 K N 0.083 120.377 120.400 -0.177 0.000 2.580 145 K HA 0.487 4.806 4.320 -0.002 0.000 0.258 145 K C -2.357 174.145 176.600 -0.165 0.000 0.936 145 K CA -0.188 56.023 56.287 -0.127 0.000 0.852 145 K CB 1.806 34.257 32.500 -0.083 0.000 1.329 145 K HN 0.660 nan 8.250 nan 0.000 0.430 146 V N 3.284 123.104 119.914 -0.158 0.000 2.495 146 V HA 0.370 4.489 4.120 -0.002 0.000 0.298 146 V C -0.426 175.549 176.094 -0.198 0.000 1.031 146 V CA -0.705 61.450 62.300 -0.242 0.000 0.871 146 V CB 1.694 33.316 31.823 -0.336 0.000 0.988 146 V HN 0.650 nan 8.190 nan 0.000 0.432 147 Q N 3.780 123.444 119.800 -0.226 0.000 2.394 147 Q HA 0.338 4.677 4.340 -0.002 0.000 0.259 147 Q C -1.357 174.549 176.000 -0.155 0.000 1.021 147 Q CA -0.320 55.407 55.803 -0.126 0.000 0.805 147 Q CB 0.866 29.552 28.738 -0.087 0.000 1.226 147 Q HN 0.645 nan 8.270 nan 0.000 0.476 148 W N 4.882 126.165 121.300 -0.029 0.000 2.446 148 W HA 0.270 4.929 4.660 -0.002 0.000 0.316 148 W C 0.194 176.678 176.519 -0.058 0.000 1.376 148 W CA -0.237 57.091 57.345 -0.028 0.000 1.300 148 W CB 0.699 30.154 29.460 -0.007 0.000 1.351 148 W HN 0.278 nan 8.180 nan 0.000 0.530 149 K N 3.235 123.728 120.400 0.155 0.000 2.270 149 K HA 0.610 4.929 4.320 -0.002 0.000 0.255 149 K C -1.118 175.447 176.600 -0.058 0.000 0.936 149 K CA -1.205 55.093 56.287 0.019 0.000 0.809 149 K CB 2.625 35.104 32.500 -0.035 0.000 1.131 149 K HN 0.238 nan 8.250 nan 0.000 0.427 150 V N 2.288 122.099 119.914 -0.171 0.000 2.525 150 V HA 0.233 4.352 4.120 -0.002 0.000 0.299 150 V C -0.874 175.049 176.094 -0.285 0.000 1.034 150 V CA -0.365 61.706 62.300 -0.383 0.000 0.863 150 V CB 1.050 32.495 31.823 -0.630 0.000 0.999 150 V HN 0.878 nan 8.190 nan 0.000 0.423 151 D N 4.800 125.051 120.400 -0.248 0.000 2.772 151 D HA -0.258 4.380 4.640 -0.002 0.000 0.233 151 D C 0.915 177.165 176.300 -0.084 0.000 1.143 151 D CA 1.464 55.388 54.000 -0.126 0.000 0.700 151 D CB -1.270 39.483 40.800 -0.078 0.000 1.076 151 D HN 1.175 nan 8.370 nan 0.000 0.430 152 N N -2.243 116.406 118.700 -0.085 0.000 2.936 152 N HA -0.284 4.455 4.740 -0.002 0.000 0.236 152 N C -0.114 175.361 175.510 -0.058 0.000 0.930 152 N CA 0.942 53.956 53.050 -0.061 0.000 0.966 152 N CB -0.601 37.860 38.487 -0.043 0.000 1.090 152 N HN 0.430 nan 8.380 nan 0.000 0.592 153 A N 1.260 124.035 122.820 -0.075 0.000 2.258 153 A HA 0.556 4.875 4.320 -0.002 0.000 0.316 153 A C 0.472 178.016 177.584 -0.066 0.000 1.279 153 A CA -0.590 51.409 52.037 -0.063 0.000 0.876 153 A CB 0.387 19.351 19.000 -0.060 0.000 1.170 153 A HN 0.346 nan 8.150 nan 0.000 0.520 154 L N 1.418 122.618 121.223 -0.037 0.000 2.505 154 L HA 0.276 4.615 4.340 -0.002 0.000 0.279 154 L C -0.069 176.798 176.870 -0.006 0.000 1.211 154 L CA -0.076 54.757 54.840 -0.012 0.000 1.059 154 L CB -0.849 41.209 42.059 -0.002 0.000 1.340 154 L HN 0.611 nan 8.230 nan 0.000 0.447 155 Q N 3.483 123.272 119.800 -0.019 0.000 2.377 155 Q HA 0.705 5.043 4.340 -0.002 0.000 0.249 155 Q C -0.179 175.835 176.000 0.024 0.000 1.005 155 Q CA -0.235 55.555 55.803 -0.022 0.000 0.912 155 Q CB 1.685 30.373 28.738 -0.082 0.000 1.223 155 Q HN 0.882 nan 8.270 nan 0.000 0.459 156 A N 1.047 123.889 122.820 0.037 0.000 2.479 156 A HA 0.906 5.224 4.320 -0.002 0.000 0.296 156 A C 0.569 178.173 177.584 0.034 0.000 1.121 156 A CA 0.063 52.138 52.037 0.063 0.000 0.743 156 A CB 1.553 20.615 19.000 0.105 0.000 1.323 156 A HN 0.736 nan 8.150 nan 0.000 0.415 157 G N -0.108 108.712 108.800 0.033 0.000 2.421 157 G HA2 -0.146 3.813 3.960 -0.002 0.000 0.188 157 G HA3 -0.146 3.813 3.960 -0.002 0.000 0.188 157 G C -0.002 174.900 174.900 0.004 0.000 1.001 157 G CA 0.265 45.376 45.100 0.020 0.000 0.693 157 G HN 0.687 nan 8.290 nan 0.000 0.479 158 N N 1.017 119.708 118.700 -0.016 0.000 2.535 158 N HA 0.482 5.221 4.740 -0.002 0.000 0.294 158 N C -0.176 175.279 175.510 -0.092 0.000 1.408 158 N CA 0.660 53.682 53.050 -0.046 0.000 0.927 158 N CB 0.874 39.328 38.487 -0.054 0.000 1.276 158 N HN 0.758 nan 8.380 nan 0.000 0.505 159 S N -0.797 114.875 115.700 -0.046 0.000 2.556 159 S HA 0.627 5.096 4.470 -0.002 0.000 0.271 159 S C -1.208 173.425 174.600 0.056 0.000 1.135 159 S CA -0.744 57.428 58.200 -0.046 0.000 0.858 159 S CB 2.265 65.443 63.200 -0.037 0.000 1.114 159 S HN 0.072 nan 8.310 nan 0.000 0.468 160 Q N 0.927 120.777 119.800 0.083 0.000 2.359 160 Q HA 0.471 4.810 4.340 -0.002 0.000 0.274 160 Q C -1.373 174.707 176.000 0.133 0.000 1.074 160 Q CA -0.885 54.974 55.803 0.092 0.000 0.810 160 Q CB 2.463 31.233 28.738 0.053 0.000 1.342 160 Q HN 0.745 nan 8.270 nan 0.000 0.427 161 E N 0.951 121.220 120.200 0.115 0.000 2.204 161 E HA 0.488 4.836 4.350 -0.002 0.000 0.276 161 E C -0.878 175.776 176.600 0.090 0.000 0.974 161 E CA -0.523 55.946 56.400 0.115 0.000 0.815 161 E CB 2.167 31.920 29.700 0.089 0.000 1.119 161 E HN 0.339 nan 8.360 nan 0.000 0.393 162 S N 1.440 117.198 115.700 0.098 0.000 2.566 162 S HA 0.593 5.062 4.470 -0.002 0.000 0.298 162 S C -0.994 173.664 174.600 0.096 0.000 1.083 162 S CA -0.612 57.638 58.200 0.083 0.000 0.978 162 S CB 1.296 64.542 63.200 0.076 0.000 1.073 162 S HN 0.292 nan 8.310 nan 0.000 0.491 163 V N 3.149 123.114 119.914 0.085 0.000 2.760 163 V HA 0.480 4.599 4.120 -0.002 0.000 0.309 163 V C 0.242 176.397 176.094 0.101 0.000 1.077 163 V CA -0.929 61.429 62.300 0.097 0.000 0.910 163 V CB 1.907 33.764 31.823 0.056 0.000 1.008 163 V HN 1.049 nan 8.190 nan 0.000 0.424 164 T N 0.914 115.542 114.554 0.123 0.000 2.860 164 T HA 0.391 4.740 4.350 -0.002 0.000 0.299 164 T C 0.009 174.830 174.700 0.201 0.000 1.045 164 T CA -0.637 61.539 62.100 0.127 0.000 1.071 164 T CB 0.896 69.822 68.868 0.098 0.000 0.985 164 T HN 0.607 nan 8.240 nan 0.000 0.537 165 E N 0.739 121.043 120.200 0.173 0.000 2.376 165 E HA 0.119 4.468 4.350 -0.002 0.000 0.254 165 E C 0.162 176.855 176.600 0.156 0.000 1.213 165 E CA -0.451 56.084 56.400 0.225 0.000 0.945 165 E CB 0.404 30.203 29.700 0.165 0.000 1.057 165 E HN 0.706 nan 8.360 nan 0.000 0.479 166 Q N 1.878 121.729 119.800 0.085 0.000 2.274 166 Q HA -0.046 4.292 4.340 -0.002 0.000 0.280 166 Q C -0.024 175.886 176.000 -0.150 0.000 1.047 166 Q CA -0.007 55.632 55.803 -0.274 0.000 0.907 166 Q CB 0.451 29.047 28.738 -0.236 0.000 1.171 166 Q HN 0.348 nan 8.270 nan 0.000 0.381 167 D N 1.433 121.717 120.400 -0.193 0.000 2.377 167 D HA 0.001 4.640 4.640 -0.002 0.000 0.245 167 D C 0.001 176.221 176.300 -0.132 0.000 1.196 167 D CA -0.195 53.738 54.000 -0.111 0.000 0.962 167 D CB 1.179 41.922 40.800 -0.095 0.000 1.127 167 D HN 0.376 nan 8.370 nan 0.000 0.471 168 S N -0.340 115.309 115.700 -0.086 0.000 2.406 168 S HA -0.121 4.348 4.470 -0.002 0.000 0.228 168 S C 1.462 175.993 174.600 -0.115 0.000 1.020 168 S CA 1.129 59.270 58.200 -0.099 0.000 0.965 168 S CB -0.141 63.033 63.200 -0.043 0.000 0.798 168 S HN 0.554 nan 8.310 nan 0.000 0.488 169 K N 2.446 122.790 120.400 -0.093 0.000 1.992 169 K HA -0.061 4.258 4.320 -0.002 0.000 0.210 169 K C 0.754 177.292 176.600 -0.105 0.000 1.036 169 K CA 2.129 58.367 56.287 -0.082 0.000 0.946 169 K CB -0.503 31.965 32.500 -0.054 0.000 0.742 169 K HN 0.334 nan 8.250 nan 0.000 0.442 170 D N -0.346 119.987 120.400 -0.111 0.000 2.424 170 D HA 0.076 4.715 4.640 -0.002 0.000 0.220 170 D C -0.530 175.656 176.300 -0.190 0.000 1.150 170 D CA 0.561 54.488 54.000 -0.123 0.000 0.831 170 D CB -0.160 40.593 40.800 -0.080 0.000 0.981 170 D HN 0.276 nan 8.370 nan 0.000 0.500 171 S N -0.828 114.735 115.700 -0.228 0.000 3.348 171 S HA -0.269 4.200 4.470 -0.002 0.000 0.366 171 S C 0.535 174.894 174.600 -0.402 0.000 0.953 171 S CA 0.907 58.914 58.200 -0.322 0.000 1.255 171 S CB -2.839 60.150 63.200 -0.351 0.000 0.906 171 S HN 0.677 nan 8.310 nan 0.000 0.495 172 T N -1.949 112.401 114.554 -0.340 0.000 2.892 172 T HA 0.765 5.114 4.350 -0.002 0.000 0.280 172 T C 0.139 174.467 174.700 -0.621 0.000 1.004 172 T CA -0.766 61.117 62.100 -0.362 0.000 0.950 172 T CB 0.586 69.363 68.868 -0.152 0.000 1.309 172 T HN 0.419 nan 8.240 nan 0.000 0.592 173 Y N -1.077 118.941 120.300 -0.469 0.000 2.772 173 Y HA 0.698 5.247 4.550 -0.002 0.000 0.324 173 Y C 0.429 175.969 175.900 -0.599 0.000 1.169 173 Y CA -1.027 56.701 58.100 -0.621 0.000 1.198 173 Y CB 1.918 39.825 38.460 -0.921 0.000 1.402 173 Y HN 0.692 nan 8.280 nan 0.000 0.577 174 S N 0.828 116.436 115.700 -0.153 0.000 2.584 174 S HA 0.405 4.874 4.470 -0.002 0.000 0.280 174 S C -1.831 172.934 174.600 0.275 0.000 1.162 174 S CA -0.610 57.676 58.200 0.143 0.000 0.951 174 S CB 1.118 64.396 63.200 0.129 0.000 1.108 174 S HN 0.513 nan 8.310 nan 0.000 0.464 175 L N 2.454 123.956 121.223 0.465 0.000 2.322 175 L HA 0.901 5.240 4.340 -0.002 0.000 0.269 175 L C -0.386 176.614 176.870 0.218 0.000 1.012 175 L CA -0.085 54.936 54.840 0.302 0.000 0.815 175 L CB 1.983 44.205 42.059 0.272 0.000 1.295 175 L HN 0.601 nan 8.230 nan 0.000 0.438 176 S N 1.507 117.311 115.700 0.173 0.000 2.614 176 S HA 0.604 5.073 4.470 -0.002 0.000 0.288 176 S C -1.309 173.404 174.600 0.190 0.000 1.137 176 S CA -0.455 57.854 58.200 0.181 0.000 0.992 176 S CB 1.427 64.719 63.200 0.155 0.000 1.026 176 S HN 0.662 nan 8.310 nan 0.000 0.486 177 S N 3.190 119.045 115.700 0.257 0.000 2.561 177 S HA 0.723 5.192 4.470 -0.002 0.000 0.303 177 S C -0.843 174.099 174.600 0.570 0.000 1.110 177 S CA -0.337 58.087 58.200 0.375 0.000 1.034 177 S CB 1.243 64.649 63.200 0.343 0.000 1.010 177 S HN 0.683 nan 8.310 nan 0.000 0.482 178 T N 4.759 119.519 114.554 0.344 0.000 2.856 178 T HA 0.611 4.960 4.350 -0.002 0.000 0.283 178 T C -0.994 173.580 174.700 -0.211 0.000 1.008 178 T CA -0.484 61.686 62.100 0.118 0.000 0.997 178 T CB 1.270 70.169 68.868 0.052 0.000 0.992 178 T HN 0.609 nan 8.240 nan 0.000 0.454 179 L N 2.587 123.467 121.223 -0.571 0.000 2.365 179 L HA 0.822 5.161 4.340 -0.002 0.000 0.273 179 L C -0.829 175.811 176.870 -0.384 0.000 1.000 179 L CA 0.061 54.451 54.840 -0.750 0.000 0.819 179 L CB 1.978 43.105 42.059 -1.553 0.000 1.284 179 L HN 0.659 nan 8.230 nan 0.000 0.418 180 T N 5.960 120.365 114.554 -0.248 0.000 2.916 180 T HA 0.832 5.181 4.350 -0.002 0.000 0.298 180 T C -1.017 173.631 174.700 -0.086 0.000 1.031 180 T CA -0.448 61.565 62.100 -0.146 0.000 0.993 180 T CB 1.581 70.386 68.868 -0.105 0.000 1.045 180 T HN 0.683 nan 8.240 nan 0.000 0.454 181 L N -0.914 120.279 121.223 -0.050 0.000 2.947 181 L HA 0.830 5.169 4.340 -0.002 0.000 0.272 181 L C 0.108 176.989 176.870 0.018 0.000 1.071 181 L CA -1.184 53.658 54.840 0.003 0.000 0.987 181 L CB 0.447 42.535 42.059 0.049 0.000 1.577 181 L HN 0.535 nan 8.230 nan 0.000 0.373 182 S N -0.537 115.194 115.700 0.052 0.000 2.587 182 S HA 0.183 4.652 4.470 -0.002 0.000 0.260 182 S C 1.059 175.712 174.600 0.089 0.000 1.353 182 S CA 0.425 58.657 58.200 0.054 0.000 0.995 182 S CB 0.402 63.638 63.200 0.060 0.000 0.912 182 S HN 0.794 nan 8.310 nan 0.000 0.568 183 K N 1.171 121.615 120.400 0.073 0.000 2.155 183 K HA -0.038 4.281 4.320 -0.002 0.000 0.203 183 K C 1.997 178.691 176.600 0.156 0.000 1.052 183 K CA 1.106 57.462 56.287 0.115 0.000 0.948 183 K CB -0.538 32.004 32.500 0.071 0.000 0.728 183 K HN 0.629 nan 8.250 nan 0.000 0.448 184 A N 2.065 124.949 122.820 0.108 0.000 1.828 184 A HA -0.204 4.114 4.320 -0.002 0.000 0.215 184 A C 1.609 179.271 177.584 0.130 0.000 1.203 184 A CA 2.068 54.161 52.037 0.093 0.000 0.614 184 A CB -0.890 18.147 19.000 0.062 0.000 0.844 184 A HN 0.382 nan 8.150 nan 0.000 0.445 185 D N -1.601 118.890 120.400 0.152 0.000 2.172 185 D HA -0.208 4.430 4.640 -0.002 0.000 0.196 185 D C 1.610 178.129 176.300 0.365 0.000 0.999 185 D CA 1.785 55.918 54.000 0.222 0.000 0.856 185 D CB -0.471 40.440 40.800 0.185 0.000 0.934 185 D HN 0.598 nan 8.370 nan 0.000 0.453 186 Y N 1.353 121.769 120.300 0.194 0.000 2.133 186 Y HA -0.065 4.484 4.550 -0.002 0.000 0.287 186 Y C 0.681 176.736 175.900 0.259 0.000 1.134 186 Y CA 1.087 59.339 58.100 0.254 0.000 1.133 186 Y CB -0.140 38.388 38.460 0.113 0.000 0.987 186 Y HN -0.079 nan 8.280 nan 0.000 0.502 187 E N 1.021 121.315 120.200 0.156 0.000 2.222 187 E HA 0.042 4.391 4.350 -0.002 0.000 0.312 187 E C 0.662 177.239 176.600 -0.038 0.000 1.263 187 E CA 0.109 56.520 56.400 0.017 0.000 1.356 187 E CB 0.076 29.809 29.700 0.054 0.000 1.180 187 E HN 0.253 nan 8.360 nan 0.000 0.494 188 K N 0.297 120.627 120.400 -0.116 0.000 2.826 188 K HA 0.051 4.370 4.320 -0.002 0.000 0.187 188 K C -0.762 175.581 176.600 -0.428 0.000 1.662 188 K CA 0.432 56.517 56.287 -0.337 0.000 1.307 188 K CB 0.313 32.489 32.500 -0.540 0.000 1.792 188 K HN 0.239 nan 8.250 nan 0.000 0.618 189 H N 0.207 119.278 119.070 0.002 0.000 2.616 189 H HA 0.457 5.011 4.556 -0.002 0.000 0.353 189 H C 0.250 175.615 175.328 0.060 0.000 1.170 189 H CA -0.421 55.587 56.048 -0.067 0.000 1.212 189 H CB 1.961 31.562 29.762 -0.268 0.000 1.653 189 H HN 0.146 nan 8.280 nan 0.000 0.537 190 K N 0.044 120.531 120.400 0.145 0.000 2.474 190 K HA 0.278 4.597 4.320 -0.002 0.000 0.202 190 K C -0.595 176.169 176.600 0.274 0.000 1.248 190 K CA 0.119 56.542 56.287 0.227 0.000 0.946 190 K CB 0.740 33.307 32.500 0.112 0.000 1.102 190 K HN 0.206 nan 8.250 nan 0.000 0.541 191 V N 2.358 122.304 119.914 0.053 0.000 2.481 191 V HA 0.309 4.428 4.120 -0.002 0.000 0.286 191 V C -1.339 174.606 176.094 -0.249 0.000 1.042 191 V CA -0.488 61.813 62.300 0.002 0.000 0.928 191 V CB 0.524 32.322 31.823 -0.042 0.000 0.986 191 V HN 0.127 nan 8.190 nan 0.000 0.462 192 Y N 2.528 122.656 120.300 -0.286 0.000 2.315 192 Y HA 0.722 5.271 4.550 -0.002 0.000 0.324 192 Y C 0.141 175.863 175.900 -0.298 0.000 1.062 192 Y CA -0.408 57.463 58.100 -0.381 0.000 1.159 192 Y CB 2.025 40.006 38.460 -0.798 0.000 1.145 192 Y HN 0.765 nan 8.280 nan 0.000 0.442 193 A N 1.758 124.570 122.820 -0.013 0.000 2.454 193 A HA 0.868 5.186 4.320 -0.002 0.000 0.302 193 A C -1.020 176.544 177.584 -0.032 0.000 1.079 193 A CA -0.776 51.246 52.037 -0.024 0.000 0.731 193 A CB 0.799 19.764 19.000 -0.059 0.000 1.299 193 A HN 0.978 nan 8.150 nan 0.000 0.413 194 c N 0.516 118.997 118.600 -0.198 0.000 2.364 194 c HA 0.809 5.378 4.570 -0.002 0.000 0.324 194 c C -0.437 173.473 174.090 -0.300 0.000 1.234 194 c CA -0.675 55.400 56.329 -0.423 0.000 1.417 194 c CB 0.125 42.019 42.510 -1.028 0.000 2.101 194 c HN 0.974 nan 8.230 nan 0.000 0.466 195 E N 2.072 122.128 120.200 -0.240 0.000 2.191 195 E HA 0.635 4.984 4.350 -0.002 0.000 0.278 195 E C -1.169 175.310 176.600 -0.202 0.000 0.972 195 E CA -0.461 55.828 56.400 -0.184 0.000 0.804 195 E CB 1.658 31.282 29.700 -0.126 0.000 1.110 195 E HN 0.706 nan 8.360 nan 0.000 0.394 196 V N 4.188 123.989 119.914 -0.188 0.000 2.384 196 V HA 0.291 4.410 4.120 -0.002 0.000 0.287 196 V C -0.365 175.647 176.094 -0.136 0.000 1.020 196 V CA -0.530 61.654 62.300 -0.194 0.000 0.850 196 V CB 1.840 33.520 31.823 -0.238 0.000 0.987 196 V HN 0.766 nan 8.190 nan 0.000 0.436 197 T N 4.059 118.545 114.554 -0.114 0.000 2.867 197 T HA 0.723 5.072 4.350 -0.002 0.000 0.282 197 T C -0.842 173.858 174.700 -0.001 0.000 1.000 197 T CA -0.464 61.601 62.100 -0.059 0.000 1.042 197 T CB 1.269 70.106 68.868 -0.052 0.000 0.973 197 T HN 0.805 nan 8.240 nan 0.000 0.465 198 H N 0.326 119.324 119.070 -0.120 0.000 3.081 198 H HA 0.201 4.756 4.556 -0.002 0.000 0.322 198 H C -0.026 175.258 175.328 -0.074 0.000 1.266 198 H CA -0.651 55.326 56.048 -0.118 0.000 1.279 198 H CB 1.194 30.852 29.762 -0.174 0.000 1.954 198 H HN 0.560 nan 8.280 nan 0.000 0.530 199 Q N 1.968 121.487 119.800 -0.468 0.000 2.541 199 Q HA 0.068 4.407 4.340 -0.002 0.000 0.215 199 Q C 1.359 177.153 176.000 -0.343 0.000 0.977 199 Q CA 1.093 56.688 55.803 -0.348 0.000 0.934 199 Q CB 0.362 28.933 28.738 -0.278 0.000 0.988 199 Q HN 0.726 nan 8.270 nan 0.000 0.521 200 G N -0.437 108.089 108.800 -0.457 0.000 2.887 200 G HA2 0.165 4.124 3.960 -0.002 0.000 0.211 200 G HA3 0.165 4.124 3.960 -0.002 0.000 0.211 200 G C 0.258 175.111 174.900 -0.078 0.000 1.152 200 G CA -0.169 44.819 45.100 -0.187 0.000 0.769 200 G HN 0.092 nan 8.290 nan 0.000 0.541 201 L N 0.835 122.011 121.223 -0.078 0.000 2.322 201 L HA 0.326 4.665 4.340 -0.002 0.000 0.281 201 L C 1.186 178.026 176.870 -0.050 0.000 1.014 201 L CA -0.667 54.147 54.840 -0.045 0.000 0.815 201 L CB 2.087 44.127 42.059 -0.031 0.000 1.247 201 L HN -0.083 nan 8.230 nan 0.000 0.421 202 S N 0.879 116.555 115.700 -0.041 0.000 2.419 202 S HA -0.061 4.408 4.470 -0.002 0.000 0.233 202 S C 0.474 175.052 174.600 -0.036 0.000 1.016 202 S CA 0.921 59.099 58.200 -0.036 0.000 0.974 202 S CB -0.159 63.023 63.200 -0.029 0.000 0.786 202 S HN 0.827 nan 8.310 nan 0.000 0.492 203 S N -0.411 115.266 115.700 -0.038 0.000 2.556 203 S HA 0.437 4.906 4.470 -0.002 0.000 0.280 203 S C -3.532 171.040 174.600 -0.046 0.000 1.141 203 S CA -1.694 56.483 58.200 -0.039 0.000 0.883 203 S CB 0.762 63.941 63.200 -0.035 0.000 1.103 203 S HN -0.152 nan 8.310 nan 0.000 0.453 204 P HA 0.150 nan 4.420 nan 0.000 0.262 204 P C -0.747 176.509 177.300 -0.074 0.000 1.182 204 P CA -0.235 62.826 63.100 -0.065 0.000 0.761 204 P CB 0.305 31.964 31.700 -0.068 0.000 0.795 205 V N 4.914 124.774 119.914 -0.091 0.000 2.356 205 V HA 0.074 4.193 4.120 -0.002 0.000 0.258 205 V C 0.678 176.704 176.094 -0.115 0.000 1.065 205 V CA 0.160 62.401 62.300 -0.099 0.000 0.935 205 V CB 0.148 31.903 31.823 -0.114 0.000 1.061 205 V HN 0.568 nan 8.190 nan 0.000 0.484 206 T N 5.262 119.759 114.554 -0.094 0.000 2.913 206 T HA 0.435 4.784 4.350 -0.002 0.000 0.297 206 T C -0.047 174.599 174.700 -0.090 0.000 1.029 206 T CA -0.270 61.772 62.100 -0.097 0.000 1.104 206 T CB 0.881 69.705 68.868 -0.074 0.000 0.964 206 T HN 0.492 nan 8.240 nan 0.000 0.532 207 K N 1.714 122.058 120.400 -0.094 0.000 2.553 207 K HA 0.563 4.881 4.320 -0.002 0.000 0.250 207 K C -1.041 175.539 176.600 -0.034 0.000 0.953 207 K CA -0.536 55.711 56.287 -0.067 0.000 0.800 207 K CB 1.519 33.958 32.500 -0.102 0.000 1.243 207 K HN 0.752 nan 8.250 nan 0.000 0.435 208 S N 1.986 117.696 115.700 0.017 0.000 2.656 208 S HA 0.881 5.349 4.470 -0.002 0.000 0.273 208 S C -1.241 173.448 174.600 0.148 0.000 1.168 208 S CA -0.834 57.381 58.200 0.024 0.000 0.817 208 S CB 1.043 64.236 63.200 -0.013 0.000 1.146 208 S HN 0.545 nan 8.310 nan 0.000 0.475 209 F N -0.580 119.463 119.950 0.155 0.000 2.685 209 F HA 0.704 5.230 4.527 -0.002 0.000 0.315 209 F C -1.235 174.669 175.800 0.175 0.000 1.126 209 F CA -1.052 57.029 58.000 0.135 0.000 0.950 209 F CB 1.359 40.427 39.000 0.114 0.000 1.360 209 F HN 0.856 nan 8.300 nan 0.000 0.469 210 N N 1.781 120.822 118.700 0.568 0.000 2.504 210 N HA 0.341 5.080 4.740 -0.002 0.000 0.280 210 N C -0.729 175.000 175.510 0.364 0.000 1.052 210 N CA -0.742 52.575 53.050 0.445 0.000 0.887 210 N CB 1.697 40.320 38.487 0.227 0.000 1.323 210 N HN 0.923 nan 8.380 nan 0.000 0.509 211 R N 0.000 120.716 120.500 0.359 0.000 2.786 211 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 211 R CA 0.000 56.157 56.100 0.095 0.000 0.921 211 R CB 0.000 30.329 30.300 0.049 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535