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 3gym_1_B DATA FIRST_RESID 16 DATA SEQUENCE ITGGSSAVAG QWPWQVSITY EXGVHVCGGS LVSEQWVLSA AHEXXXXAYE DATA SEQUENCE VKLGAHQLDS YSEDAKVSTL KDIIPHPSYL QEGSQGDIAL LQLSRPITFS DATA SEQUENCE RYIRPISLPA AQASFPNGLH cTVTGWGHPX XXXXXXXKPL QQLEVPLISR DATA SEQUENCE ETcNSLQXXX XXEDMVcAGX XXKDAcQGDS GGPLScPVEG LWYLTGIVSW DATA SEQUENCE GDAcGARNRP GVYTLASSYA SWIQSKV 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.130 176.117 0.021 0.000 1.063 16 I CA 0.000 61.299 61.300 -0.001 0.000 1.566 16 I CB 0.000 37.968 38.000 -0.053 0.000 1.214 17 T N 3.869 118.441 114.554 0.030 0.000 2.729 17 T HA 0.533 4.882 4.350 -0.002 0.000 0.296 17 T C 0.996 175.713 174.700 0.028 0.000 0.928 17 T CA 1.156 63.278 62.100 0.037 0.000 1.045 17 T CB 0.378 69.272 68.868 0.043 0.000 0.902 17 T HN 1.223 nan 8.240 nan 0.000 0.500 18 G N 3.278 112.095 108.800 0.027 0.000 2.137 18 G HA2 -0.132 3.827 3.960 -0.002 0.000 0.237 18 G HA3 -0.132 3.827 3.960 -0.002 0.000 0.237 18 G C 0.503 175.416 174.900 0.023 0.000 1.002 18 G CA 0.079 45.195 45.100 0.025 0.000 0.702 18 G HN 1.142 nan 8.290 nan 0.000 0.515 19 G N -0.549 108.261 108.800 0.017 0.000 2.773 19 G HA2 0.928 4.887 3.960 -0.002 0.000 0.186 19 G HA3 0.928 4.887 3.960 -0.002 0.000 0.186 19 G C 0.270 175.182 174.900 0.020 0.000 1.411 19 G CA 0.709 45.816 45.100 0.011 0.000 1.054 19 G HN 1.846 nan 8.290 nan 0.000 0.579 20 S N -2.102 113.610 115.700 0.020 0.000 2.565 20 S HA 0.559 5.028 4.470 -0.002 0.000 0.269 20 S C -0.893 173.732 174.600 0.041 0.000 1.153 20 S CA -0.638 57.583 58.200 0.035 0.000 0.835 20 S CB 1.386 64.612 63.200 0.043 0.000 1.122 20 S HN 0.628 nan 8.310 nan 0.000 0.462 21 S N 1.380 117.116 115.700 0.060 0.000 2.510 21 S HA 0.598 5.067 4.470 -0.002 0.000 0.279 21 S C 0.657 175.326 174.600 0.115 0.000 1.284 21 S CA -0.233 58.024 58.200 0.094 0.000 1.059 21 S CB 0.412 63.683 63.200 0.118 0.000 0.901 21 S HN 1.128 nan 8.310 nan 0.000 0.491 22 A N 3.560 126.466 122.820 0.144 0.000 2.366 22 A HA 0.510 4.829 4.320 -0.002 0.000 0.249 22 A C 0.330 177.914 177.584 -0.000 0.000 1.084 22 A CA -0.642 51.478 52.037 0.138 0.000 0.794 22 A CB 0.085 19.251 19.000 0.276 0.000 1.034 22 A HN 0.654 nan 8.150 nan 0.000 0.491 23 V N 0.670 120.507 119.914 -0.128 0.000 3.003 23 V HA 0.421 4.540 4.120 -0.002 0.000 0.305 23 V C 1.121 176.917 176.094 -0.497 0.000 1.078 23 V CA -0.267 61.881 62.300 -0.253 0.000 1.083 23 V CB 0.702 32.413 31.823 -0.187 0.000 1.039 23 V HN 1.132 nan 8.190 nan 0.000 0.481 24 A N 2.551 124.975 122.820 -0.661 0.000 2.491 24 A HA 0.509 4.828 4.320 -0.002 0.000 0.261 24 A C 1.407 178.926 177.584 -0.108 0.000 1.101 24 A CA 0.534 52.221 52.037 -0.584 0.000 0.772 24 A CB -0.816 18.010 19.000 -0.290 0.000 1.043 24 A HN 2.269 nan 8.150 nan 0.000 0.501 25 G N 1.415 110.204 108.800 -0.018 0.000 2.157 25 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.239 25 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.239 25 G C 0.817 175.514 174.900 -0.338 0.000 0.982 25 G CA 0.688 45.785 45.100 -0.006 0.000 0.650 25 G HN 0.929 nan 8.290 nan 0.000 0.527 26 Q N -1.208 118.316 119.800 -0.461 0.000 2.389 26 Q HA 0.141 4.481 4.340 -0.002 0.000 0.204 26 Q C 0.660 175.840 176.000 -1.367 0.000 0.944 26 Q CA 0.655 55.943 55.803 -0.859 0.000 0.908 26 Q CB 0.038 28.244 28.738 -0.887 0.000 1.002 26 Q HN 0.714 nan 8.270 nan 0.000 0.493 27 W N 0.406 121.326 121.300 -0.634 0.000 1.506 27 W HA 0.344 5.003 4.660 -0.002 0.000 0.296 27 W C -1.925 173.938 176.519 -1.093 0.000 0.847 27 W CA -1.546 55.155 57.345 -1.073 0.000 2.203 27 W CB 1.131 30.140 29.460 -0.751 0.000 2.219 27 W HN 0.094 nan 8.180 nan 0.000 0.464 28 P HA -0.221 nan 4.420 nan 0.000 0.223 28 P C 0.786 177.992 177.300 -0.155 0.000 1.140 28 P CA 1.726 64.610 63.100 -0.360 0.000 0.783 28 P CB -0.053 31.471 31.700 -0.293 0.000 0.759 29 W N -0.730 120.610 121.300 0.066 0.000 3.077 29 W HA 0.358 5.017 4.660 -0.002 0.000 0.266 29 W C 0.717 177.296 176.519 0.101 0.000 1.300 29 W CA -0.544 56.842 57.345 0.068 0.000 1.586 29 W CB -1.426 28.061 29.460 0.045 0.000 1.103 29 W HN -0.155 nan 8.180 nan 0.000 0.652 30 Q N 2.995 122.848 119.800 0.089 0.000 2.311 30 Q HA 0.314 4.653 4.340 -0.002 0.000 0.272 30 Q C -0.279 175.872 176.000 0.252 0.000 1.012 30 Q CA -0.109 55.782 55.803 0.146 0.000 0.891 30 Q CB 1.103 29.823 28.738 -0.030 0.000 1.201 30 Q HN 0.249 nan 8.270 nan 0.000 0.391 31 V N 0.996 121.095 119.914 0.308 0.000 2.914 31 V HA 0.816 4.935 4.120 -0.002 0.000 0.314 31 V C -0.635 175.729 176.094 0.450 0.000 1.084 31 V CA -0.656 61.842 62.300 0.330 0.000 0.963 31 V CB 2.011 33.972 31.823 0.230 0.000 1.025 31 V HN 0.761 nan 8.190 nan 0.000 0.432 32 S N 3.711 119.607 115.700 0.328 0.000 2.578 32 S HA 0.760 5.229 4.470 -0.002 0.000 0.283 32 S C -0.557 174.179 174.600 0.227 0.000 1.195 32 S CA -0.787 57.594 58.200 0.302 0.000 1.050 32 S CB 0.767 63.899 63.200 -0.114 0.000 1.012 32 S HN 0.748 nan 8.310 nan 0.000 0.511 33 I N 4.356 125.051 120.570 0.209 0.000 2.406 33 I HA 0.328 4.497 4.170 -0.002 0.000 0.290 33 I C 0.111 176.279 176.117 0.086 0.000 0.999 33 I CA -0.492 60.879 61.300 0.119 0.000 1.124 33 I CB 1.293 39.340 38.000 0.078 0.000 1.289 33 I HN 0.777 nan 8.210 nan 0.000 0.441 34 T N 2.897 117.532 114.554 0.136 0.000 2.807 34 T HA 0.525 4.875 4.350 -0.002 0.000 0.279 34 T C -1.034 173.737 174.700 0.118 0.000 0.993 34 T CA -0.695 61.464 62.100 0.099 0.000 0.970 34 T CB 1.900 70.796 68.868 0.046 0.000 0.950 34 T HN 0.387 nan 8.240 nan 0.000 0.441 35 Y N 2.358 122.594 120.300 -0.108 0.000 2.328 35 Y HA 0.488 5.037 4.550 -0.002 0.000 0.337 35 Y C 0.480 176.262 175.900 -0.196 0.000 0.966 35 Y CA -0.446 57.461 58.100 -0.322 0.000 1.136 35 Y CB 0.534 38.719 38.460 -0.459 0.000 1.170 35 Y HN 1.100 nan 8.280 nan 0.000 0.470 39 V N 2.095 122.000 119.914 -0.015 0.000 2.459 39 V HA 0.401 4.520 4.120 -0.002 0.000 0.295 39 V C 0.090 176.228 176.094 0.074 0.000 1.029 39 V CA -1.063 61.257 62.300 0.034 0.000 0.874 39 V CB 1.585 33.433 31.823 0.042 0.000 0.985 39 V HN 0.414 nan 8.190 nan 0.000 0.438 40 H N 4.385 123.451 119.070 -0.007 0.000 2.975 40 H HA 0.156 4.711 4.556 -0.002 0.000 0.303 40 H C 0.531 175.891 175.328 0.053 0.000 1.023 40 H CA 0.836 56.887 56.048 0.005 0.000 1.473 40 H CB 1.707 31.438 29.762 -0.052 0.000 1.498 40 H HN 0.594 nan 8.280 nan 0.000 0.549 41 V N 3.068 122.742 119.914 -0.399 0.000 3.359 41 V HA 0.257 4.376 4.120 -0.002 0.000 0.245 41 V C 0.444 176.331 176.094 -0.345 0.000 1.247 41 V CA 0.182 62.336 62.300 -0.244 0.000 1.145 41 V CB 0.111 31.913 31.823 -0.034 0.000 0.906 41 V HN 0.571 nan 8.190 nan 0.000 0.464 42 C N 0.589 119.602 119.300 -0.477 0.000 3.090 42 C HA 0.875 5.334 4.460 -0.002 0.000 0.305 42 C C 0.823 175.773 174.990 -0.066 0.000 1.292 42 C CA -0.311 58.582 59.018 -0.207 0.000 1.482 42 C CB 1.073 28.756 27.740 -0.095 0.000 1.897 42 C HN 0.703 nan 8.230 nan 0.000 0.469 43 G N 0.101 108.991 108.800 0.149 0.000 2.535 43 G HA2 0.746 4.705 3.960 -0.002 0.000 0.303 43 G HA3 0.746 4.705 3.960 -0.002 0.000 0.303 43 G C -0.237 174.765 174.900 0.170 0.000 1.237 43 G CA 0.159 45.436 45.100 0.296 0.000 0.986 43 G HN 1.310 nan 8.290 nan 0.000 0.494 44 G N -1.620 107.298 108.800 0.197 0.000 2.623 44 G HA2 0.593 4.552 3.960 -0.002 0.000 0.290 44 G HA3 0.593 4.552 3.960 -0.002 0.000 0.290 44 G C -1.069 173.941 174.900 0.182 0.000 1.437 44 G CA -0.150 45.039 45.100 0.149 0.000 0.798 44 G HN 1.224 nan 8.290 nan 0.000 0.488 45 S N -0.432 115.371 115.700 0.171 0.000 2.557 45 S HA 0.599 5.069 4.470 -0.002 0.000 0.291 45 S C -0.870 173.853 174.600 0.206 0.000 1.116 45 S CA -0.674 57.655 58.200 0.215 0.000 0.992 45 S CB 1.957 65.259 63.200 0.170 0.000 1.028 45 S HN 0.941 nan 8.310 nan 0.000 0.484 46 L N 3.908 125.283 121.223 0.253 0.000 2.331 46 L HA 0.523 4.862 4.340 -0.002 0.000 0.278 46 L C 0.660 177.653 176.870 0.205 0.000 1.106 46 L CA 0.238 55.221 54.840 0.239 0.000 0.824 46 L CB 1.150 43.367 42.059 0.263 0.000 1.142 46 L HN 0.740 nan 8.230 nan 0.000 0.443 47 V N 0.616 120.653 119.914 0.204 0.000 3.562 47 V HA 0.496 4.615 4.120 -0.002 0.000 0.270 47 V C 0.441 176.650 176.094 0.192 0.000 1.418 47 V CA 0.746 63.137 62.300 0.153 0.000 1.033 47 V CB -0.474 31.416 31.823 0.112 0.000 0.820 47 V HN 0.863 nan 8.190 nan 0.000 0.441 48 S N -0.818 115.059 115.700 0.296 0.000 2.757 48 S HA 0.451 4.920 4.470 -0.002 0.000 0.285 48 S C 0.310 175.173 174.600 0.439 0.000 1.196 48 S CA 0.117 58.536 58.200 0.365 0.000 0.856 48 S CB 1.485 64.878 63.200 0.322 0.000 1.212 48 S HN 0.047 nan 8.310 nan 0.000 0.516 49 E N 0.089 120.492 120.200 0.340 0.000 2.331 49 E HA -0.093 4.256 4.350 -0.002 0.000 0.199 49 E C 1.300 177.913 176.600 0.022 0.000 1.008 49 E CA 1.452 57.870 56.400 0.029 0.000 0.843 49 E CB -0.043 29.570 29.700 -0.145 0.000 0.761 49 E HN 0.584 nan 8.360 nan 0.000 0.507 50 Q N -1.944 117.901 119.800 0.074 0.000 1.988 50 Q HA 0.117 4.457 4.340 -0.002 0.000 0.199 50 Q C -1.220 174.613 176.000 -0.277 0.000 0.767 50 Q CA -0.278 55.450 55.803 -0.125 0.000 0.966 50 Q CB 0.666 29.263 28.738 -0.234 0.000 1.219 50 Q HN 0.100 nan 8.270 nan 0.000 0.432 51 W N -0.001 121.335 121.300 0.061 0.000 2.864 51 W HA 0.661 5.320 4.660 -0.002 0.000 0.343 51 W C -0.802 175.755 176.519 0.063 0.000 1.109 51 W CA -0.713 56.657 57.345 0.041 0.000 1.192 51 W CB 1.857 31.325 29.460 0.014 0.000 1.426 51 W HN -0.289 nan 8.180 nan 0.000 0.529 52 V N 3.676 123.798 119.914 0.348 0.000 2.686 52 V HA 0.366 4.486 4.120 -0.002 0.000 0.306 52 V C -0.441 175.772 176.094 0.198 0.000 1.065 52 V CA -1.050 61.386 62.300 0.226 0.000 0.894 52 V CB 1.690 33.607 31.823 0.156 0.000 1.004 52 V HN 0.389 nan 8.190 nan 0.000 0.424 53 L N 3.139 124.453 121.223 0.152 0.000 2.326 53 L HA 0.663 5.002 4.340 -0.002 0.000 0.278 53 L C 0.466 177.382 176.870 0.076 0.000 1.092 53 L CA 0.569 55.475 54.840 0.111 0.000 0.810 53 L CB 1.720 43.834 42.059 0.092 0.000 1.153 53 L HN 0.864 nan 8.230 nan 0.000 0.439 54 S N 1.812 117.531 115.700 0.032 0.000 3.341 54 S HA 0.826 5.295 4.470 -0.002 0.000 0.326 54 S C -1.447 173.090 174.600 -0.106 0.000 1.178 54 S CA -0.046 58.138 58.200 -0.026 0.000 1.002 54 S CB 1.513 64.688 63.200 -0.042 0.000 1.385 54 S HN 0.634 nan 8.310 nan 0.000 0.710 55 A N 0.283 122.975 122.820 -0.213 0.000 2.350 55 A HA 0.814 5.133 4.320 -0.002 0.000 0.324 55 A C 0.819 178.112 177.584 -0.485 0.000 1.118 55 A CA 0.095 51.914 52.037 -0.365 0.000 0.783 55 A CB 1.041 19.733 19.000 -0.513 0.000 1.236 55 A HN 1.252 nan 8.150 nan 0.000 0.457 56 A N 1.348 123.832 122.820 -0.559 0.000 1.940 56 A HA -0.118 4.201 4.320 -0.002 0.000 0.219 56 A C 1.273 178.521 177.584 -0.561 0.000 1.176 56 A CA 1.586 53.200 52.037 -0.705 0.000 0.631 56 A CB -1.006 17.148 19.000 -1.411 0.000 0.814 56 A HN 1.054 nan 8.150 nan 0.000 0.446 57 H N 1.413 120.273 119.070 -0.350 0.000 3.563 57 H HA 0.165 4.720 4.556 -0.002 0.000 0.219 57 H C 0.015 175.310 175.328 -0.055 0.000 1.771 57 H CA 0.172 56.171 56.048 -0.081 0.000 1.458 57 H CB -1.011 28.773 29.762 0.037 0.000 1.796 57 H HN 0.671 nan 8.280 nan 0.000 0.652 64 Y N 1.703 122.058 120.300 0.092 0.000 2.327 64 Y HA 0.609 5.158 4.550 -0.001 0.000 0.336 64 Y C 0.732 176.656 175.900 0.040 0.000 1.035 64 Y CA 0.191 58.360 58.100 0.114 0.000 1.165 64 Y CB 0.762 39.299 38.460 0.128 0.000 1.181 64 Y HN 0.344 nan 8.280 nan 0.000 0.494 65 E N 1.356 121.663 120.200 0.178 0.000 2.339 65 E HA 0.764 5.113 4.350 -0.002 0.000 0.262 65 E C -1.482 175.186 176.600 0.113 0.000 0.934 65 E CA -1.071 55.389 56.400 0.101 0.000 0.802 65 E CB 2.610 32.331 29.700 0.036 0.000 1.275 65 E HN 0.259 nan 8.360 nan 0.000 0.427 66 V N 1.711 121.668 119.914 0.073 0.000 2.686 66 V HA 0.301 4.420 4.120 -0.002 0.000 0.306 66 V C -0.786 175.339 176.094 0.051 0.000 1.065 66 V CA -0.774 61.572 62.300 0.076 0.000 0.894 66 V CB 2.004 33.871 31.823 0.074 0.000 1.004 66 V HN 0.483 nan 8.190 nan 0.000 0.424 67 K N 4.320 124.751 120.400 0.051 0.000 2.244 67 K HA 0.825 5.144 4.320 -0.002 0.000 0.260 67 K C -1.737 174.901 176.600 0.063 0.000 0.951 67 K CA -0.557 55.739 56.287 0.016 0.000 0.826 67 K CB 1.334 33.800 32.500 -0.057 0.000 1.108 67 K HN 0.511 nan 8.250 nan 0.000 0.433 68 L N 1.856 123.116 121.223 0.061 0.000 2.354 68 L HA 0.537 4.876 4.340 -0.002 0.000 0.264 68 L C 0.836 177.758 176.870 0.087 0.000 1.008 68 L CA -0.419 54.486 54.840 0.107 0.000 0.819 68 L CB 1.931 44.064 42.059 0.124 0.000 1.339 68 L HN 0.860 nan 8.230 nan 0.000 0.420 69 G N 0.892 109.769 108.800 0.127 0.000 2.160 69 G HA2 -0.111 3.848 3.960 -0.002 0.000 0.251 69 G HA3 -0.111 3.848 3.960 -0.002 0.000 0.251 69 G C 0.224 175.170 174.900 0.076 0.000 1.008 69 G CA 0.137 45.309 45.100 0.118 0.000 0.724 69 G HN 1.008 nan 8.290 nan 0.000 0.514 70 A N 0.193 123.089 122.820 0.128 0.000 2.316 70 A HA 0.683 5.002 4.320 -0.002 0.000 0.311 70 A C 0.848 178.622 177.584 0.316 0.000 1.339 70 A CA 0.663 52.759 52.037 0.098 0.000 0.960 70 A CB 0.152 19.132 19.000 -0.034 0.000 1.152 70 A HN 0.708 nan 8.150 nan 0.000 0.547 71 H N 2.263 121.413 119.070 0.135 0.000 2.320 71 H HA 0.145 4.700 4.556 -0.001 0.000 0.309 71 H C 0.062 175.563 175.328 0.289 0.000 1.057 71 H CA 0.762 56.940 56.048 0.217 0.000 1.374 71 H CB 0.324 30.138 29.762 0.088 0.000 1.421 71 H HN 0.718 nan 8.280 nan 0.000 0.532 72 Q N 1.706 121.379 119.800 -0.212 0.000 2.398 72 Q HA 0.155 4.494 4.340 -0.002 0.000 0.251 72 Q C 1.017 176.897 176.000 -0.200 0.000 0.999 72 Q CA -0.385 55.275 55.803 -0.238 0.000 0.874 72 Q CB 2.158 30.733 28.738 -0.272 0.000 1.215 72 Q HN 0.480 nan 8.270 nan 0.000 0.470 73 L N 1.806 122.831 121.223 -0.330 0.000 2.129 73 L HA -0.200 4.139 4.340 -0.002 0.000 0.212 73 L C 0.501 177.186 176.870 -0.307 0.000 1.087 73 L CA 1.286 55.799 54.840 -0.545 0.000 0.757 73 L CB 0.266 41.764 42.059 -0.934 0.000 0.896 73 L HN 0.665 nan 8.230 nan 0.000 0.434 74 D N -0.399 119.883 120.400 -0.198 0.000 2.738 74 D HA 0.178 4.817 4.640 -0.002 0.000 0.246 74 D C -0.356 175.899 176.300 -0.076 0.000 1.270 74 D CA 0.199 54.126 54.000 -0.120 0.000 0.833 74 D CB 0.716 41.464 40.800 -0.086 0.000 1.040 74 D HN 0.060 nan 8.370 nan 0.000 0.487 75 S N 0.099 115.752 115.700 -0.079 0.000 2.540 75 S HA 0.155 4.624 4.470 -0.002 0.000 0.275 75 S C -0.852 173.746 174.600 -0.003 0.000 1.123 75 S CA -0.726 57.459 58.200 -0.025 0.000 0.907 75 S CB 1.908 65.084 63.200 -0.040 0.000 1.081 75 S HN 0.252 nan 8.310 nan 0.000 0.476 76 Y N 3.126 123.389 120.300 -0.062 0.000 2.697 76 Y HA 0.313 4.862 4.550 -0.001 0.000 0.349 76 Y C 0.450 176.315 175.900 -0.057 0.000 1.120 76 Y CA 0.385 58.452 58.100 -0.056 0.000 1.468 76 Y CB 0.141 38.575 38.460 -0.045 0.000 1.182 76 Y HN 0.554 nan 8.280 nan 0.000 0.525 77 S N 4.738 120.195 115.700 -0.405 0.000 2.525 77 S HA 0.134 4.603 4.470 -0.002 0.000 0.278 77 S C 1.082 175.366 174.600 -0.527 0.000 1.234 77 S CA -0.547 57.454 58.200 -0.331 0.000 1.058 77 S CB 0.998 64.053 63.200 -0.241 0.000 0.983 77 S HN 0.997 nan 8.310 nan 0.000 0.495 78 E N 2.441 122.487 120.200 -0.258 0.000 2.002 78 E HA -0.195 4.154 4.350 -0.002 0.000 0.205 78 E C -0.191 176.291 176.600 -0.197 0.000 1.020 78 E CA 1.874 58.186 56.400 -0.147 0.000 0.856 78 E CB -0.071 29.612 29.700 -0.028 0.000 0.788 78 E HN 0.864 nan 8.360 nan 0.000 0.477 79 D N -0.227 120.070 120.400 -0.171 0.000 2.517 79 D HA 0.330 4.969 4.640 -0.002 0.000 0.220 79 D C -1.156 175.067 176.300 -0.128 0.000 1.158 79 D CA -0.046 53.889 54.000 -0.108 0.000 0.992 79 D CB 1.125 41.915 40.800 -0.017 0.000 1.058 79 D HN 0.218 nan 8.370 nan 0.000 0.516 80 A N 2.811 125.545 122.820 -0.143 0.000 2.984 80 A HA 0.251 4.570 4.320 -0.002 0.000 0.320 80 A C 0.119 177.654 177.584 -0.082 0.000 1.142 80 A CA -0.989 50.981 52.037 -0.111 0.000 0.772 80 A CB 0.392 19.288 19.000 -0.173 0.000 1.195 80 A HN 0.216 nan 8.150 nan 0.000 0.459 81 K N 0.406 120.791 120.400 -0.025 0.000 2.414 81 K HA 0.375 4.694 4.320 -0.002 0.000 0.272 81 K C -0.416 176.176 176.600 -0.013 0.000 0.993 81 K CA 0.203 56.481 56.287 -0.014 0.000 0.964 81 K CB 1.016 33.525 32.500 0.014 0.000 0.925 81 K HN 0.326 nan 8.250 nan 0.000 0.487 82 V N 1.342 121.245 119.914 -0.017 0.000 2.604 82 V HA 0.325 4.444 4.120 -0.002 0.000 0.305 82 V C -0.454 175.638 176.094 -0.003 0.000 1.043 82 V CA -0.578 61.716 62.300 -0.010 0.000 0.888 82 V CB 1.900 33.710 31.823 -0.022 0.000 0.995 82 V HN 0.821 nan 8.190 nan 0.000 0.429 83 S N 2.194 117.897 115.700 0.005 0.000 2.549 83 S HA 0.733 5.202 4.470 -0.002 0.000 0.280 83 S C -0.127 174.478 174.600 0.008 0.000 1.109 83 S CA -0.201 57.998 58.200 -0.001 0.000 0.905 83 S CB 2.012 65.206 63.200 -0.009 0.000 1.081 83 S HN 1.013 nan 8.310 nan 0.000 0.477 84 T N 1.625 116.179 114.554 -0.000 0.000 2.770 84 T HA 0.642 4.991 4.350 -0.002 0.000 0.281 84 T C -0.152 174.548 174.700 -0.001 0.000 0.981 84 T CA -0.702 61.406 62.100 0.013 0.000 0.955 84 T CB 0.123 68.995 68.868 0.007 0.000 1.060 84 T HN 0.497 nan 8.240 nan 0.000 0.531 85 L N 0.931 122.163 121.223 0.015 0.000 2.313 85 L HA 0.471 4.811 4.340 -0.002 0.000 0.283 85 L C 1.498 178.347 176.870 -0.034 0.000 1.013 85 L CA -0.850 53.978 54.840 -0.019 0.000 0.816 85 L CB 1.839 43.903 42.059 0.009 0.000 1.236 85 L HN 0.834 nan 8.230 nan 0.000 0.419 86 K N 0.809 121.155 120.400 -0.091 0.000 2.116 86 K HA 0.032 4.351 4.320 -0.002 0.000 0.203 86 K C -0.150 176.413 176.600 -0.061 0.000 1.052 86 K CA 1.039 57.274 56.287 -0.085 0.000 0.952 86 K CB 0.428 32.845 32.500 -0.138 0.000 0.729 86 K HN 0.561 nan 8.250 nan 0.000 0.446 87 D N -0.904 119.443 120.400 -0.088 0.000 2.661 87 D HA 0.409 5.048 4.640 -0.002 0.000 0.228 87 D C -1.416 174.890 176.300 0.009 0.000 1.183 87 D CA -0.461 53.527 54.000 -0.020 0.000 0.844 87 D CB 1.908 42.714 40.800 0.010 0.000 1.555 87 D HN 0.050 nan 8.370 nan 0.000 0.453 88 I N 2.156 122.759 120.570 0.054 0.000 2.497 88 I HA 0.382 4.551 4.170 -0.002 0.000 0.284 88 I C -0.609 175.574 176.117 0.110 0.000 1.060 88 I CA -0.501 60.832 61.300 0.055 0.000 1.071 88 I CB 1.737 39.716 38.000 -0.034 0.000 1.216 88 I HN 0.173 nan 8.210 nan 0.000 0.442 89 I N 7.634 128.316 120.570 0.187 0.000 2.428 89 I HA 0.339 4.508 4.170 -0.002 0.000 0.279 89 I C -2.431 173.852 176.117 0.278 0.000 1.040 89 I CA -1.797 59.647 61.300 0.239 0.000 1.171 89 I CB 1.145 39.330 38.000 0.308 0.000 1.312 89 I HN 0.177 nan 8.210 nan 0.000 0.470 90 P HA 0.003 nan 4.420 nan 0.000 0.272 90 P C -0.235 177.081 177.300 0.026 0.000 1.223 90 P CA -0.061 63.070 63.100 0.052 0.000 0.784 90 P CB 0.381 32.084 31.700 0.005 0.000 0.923 91 H N 4.178 123.065 119.070 -0.306 0.000 3.034 91 H HA -0.009 4.546 4.556 -0.002 0.000 0.324 91 H C -1.314 173.859 175.328 -0.258 0.000 1.015 91 H CA -0.831 54.826 56.048 -0.652 0.000 1.429 91 H CB 0.390 29.658 29.762 -0.824 0.000 1.429 91 H HN 0.259 nan 8.280 nan 0.000 0.585 92 P HA -0.198 nan 4.420 nan 0.000 0.218 92 P C 1.461 178.706 177.300 -0.091 0.000 1.150 92 P CA 1.612 64.530 63.100 -0.303 0.000 0.841 92 P CB 0.126 31.585 31.700 -0.402 0.000 0.784 93 S N -2.949 112.806 115.700 0.091 0.000 2.555 93 S HA -0.122 4.347 4.470 -0.002 0.000 0.230 93 S C 1.645 176.342 174.600 0.161 0.000 0.978 93 S CA 0.154 58.478 58.200 0.207 0.000 0.934 93 S CB -0.785 62.626 63.200 0.352 0.000 0.766 93 S HN 0.073 nan 8.310 nan 0.000 0.533 94 Y N 1.131 121.451 120.300 0.033 0.000 2.205 94 Y HA 0.263 4.812 4.550 -0.002 0.000 0.292 94 Y C 1.784 177.683 175.900 -0.002 0.000 1.119 94 Y CA 0.887 58.992 58.100 0.009 0.000 1.117 94 Y CB -0.363 38.093 38.460 -0.008 0.000 1.037 94 Y HN 0.169 nan 8.280 nan 0.000 0.510 95 L N 1.594 122.798 121.223 -0.032 0.000 2.551 95 L HA -0.154 4.185 4.340 -0.002 0.000 0.230 95 L C 1.078 177.856 176.870 -0.154 0.000 1.163 95 L CA 1.806 56.580 54.840 -0.110 0.000 0.826 95 L CB -1.053 41.013 42.059 0.012 0.000 0.943 95 L HN 0.610 nan 8.230 nan 0.000 0.452 96 Q N -2.278 117.434 119.800 -0.146 0.000 2.141 96 Q HA 0.115 4.454 4.340 -0.002 0.000 0.248 96 Q C 0.410 176.327 176.000 -0.138 0.000 0.834 96 Q CA -0.023 55.710 55.803 -0.117 0.000 1.096 96 Q CB 1.023 29.724 28.738 -0.061 0.000 1.189 96 Q HN 0.214 nan 8.270 nan 0.000 0.471 97 E N 0.520 120.581 120.200 -0.231 0.000 3.863 97 E HA 0.288 4.637 4.350 -0.002 0.000 0.197 97 E C 0.667 177.119 176.600 -0.247 0.000 1.299 97 E CA 1.570 57.852 56.400 -0.196 0.000 1.522 97 E CB -0.202 29.418 29.700 -0.133 0.000 1.732 97 E HN 0.339 nan 8.360 nan 0.000 0.560 98 G N 0.710 109.270 108.800 -0.400 0.000 2.258 98 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.274 98 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.274 98 G C 0.614 175.410 174.900 -0.174 0.000 1.021 98 G CA 1.273 46.198 45.100 -0.292 0.000 0.798 98 G HN 0.498 nan 8.290 nan 0.000 0.507 99 S N -1.975 113.651 115.700 -0.123 0.000 2.615 99 S HA 0.423 4.893 4.470 -0.002 0.000 0.277 99 S C 0.203 174.797 174.600 -0.009 0.000 1.068 99 S CA 1.223 59.366 58.200 -0.094 0.000 1.315 99 S CB 0.401 63.547 63.200 -0.090 0.000 1.193 99 S HN 1.002 nan 8.310 nan 0.000 0.656 100 Q N -0.972 118.860 119.800 0.052 0.000 2.736 100 Q HA 0.450 4.789 4.340 -0.002 0.000 0.273 100 Q C -0.671 175.437 176.000 0.180 0.000 0.948 100 Q CA 0.204 56.078 55.803 0.118 0.000 0.854 100 Q CB 1.146 29.930 28.738 0.077 0.000 1.569 100 Q HN 0.850 nan 8.270 nan 0.000 0.405 101 G N 2.178 111.085 108.800 0.178 0.000 2.203 101 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.231 101 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.231 101 G C -0.511 174.380 174.900 -0.015 0.000 1.058 101 G CA 0.191 45.331 45.100 0.067 0.000 0.781 101 G HN 0.551 nan 8.290 nan 0.000 0.496 102 D N 0.287 120.674 120.400 -0.022 0.000 2.713 102 D HA 0.494 5.133 4.640 -0.002 0.000 0.229 102 D C 0.370 176.503 176.300 -0.278 0.000 1.136 102 D CA 0.058 53.988 54.000 -0.117 0.000 1.010 102 D CB -0.373 40.505 40.800 0.130 0.000 1.084 102 D HN 0.626 nan 8.370 nan 0.000 0.495 103 I N 0.098 120.433 120.570 -0.392 0.000 2.841 103 I HA 0.639 4.808 4.170 -0.002 0.000 0.298 103 I C -1.946 174.061 176.117 -0.185 0.000 1.304 103 I CA -0.601 60.512 61.300 -0.312 0.000 1.019 103 I CB 1.890 39.648 38.000 -0.403 0.000 1.282 103 I HN 0.095 nan 8.210 nan 0.000 0.432 104 A N 6.881 129.674 122.820 -0.045 0.000 2.498 104 A HA 0.819 5.138 4.320 -0.002 0.000 0.298 104 A C -1.917 175.779 177.584 0.186 0.000 1.075 104 A CA -0.590 51.505 52.037 0.096 0.000 0.714 104 A CB 1.623 20.601 19.000 -0.037 0.000 1.299 104 A HN 0.651 nan 8.150 nan 0.000 0.407 105 L N 1.705 123.095 121.223 0.277 0.000 2.295 105 L HA 0.518 4.857 4.340 -0.002 0.000 0.285 105 L C -0.878 176.190 176.870 0.329 0.000 1.035 105 L CA -0.418 54.578 54.840 0.260 0.000 0.806 105 L CB 1.401 43.502 42.059 0.069 0.000 1.214 105 L HN 0.571 nan 8.230 nan 0.000 0.426 106 L N 3.834 125.246 121.223 0.316 0.000 2.298 106 L HA 0.424 4.763 4.340 -0.002 0.000 0.284 106 L C -0.252 176.611 176.870 -0.012 0.000 1.013 106 L CA -0.433 54.491 54.840 0.141 0.000 0.824 106 L CB 1.576 43.664 42.059 0.048 0.000 1.221 106 L HN 0.620 nan 8.230 nan 0.000 0.418 107 Q N 4.009 123.582 119.800 -0.378 0.000 2.296 107 Q HA 0.451 4.790 4.340 -0.002 0.000 0.257 107 Q C -0.789 174.918 176.000 -0.489 0.000 0.942 107 Q CA -0.557 54.642 55.803 -1.005 0.000 0.939 107 Q CB 1.127 29.055 28.738 -1.350 0.000 1.198 107 Q HN 0.587 nan 8.270 nan 0.000 0.429 108 L N 2.843 123.813 121.223 -0.422 0.000 2.467 108 L HA 0.032 4.371 4.340 -0.002 0.000 0.270 108 L C 1.318 178.061 176.870 -0.212 0.000 1.205 108 L CA -0.194 54.510 54.840 -0.227 0.000 0.828 108 L CB 0.694 42.656 42.059 -0.162 0.000 1.101 108 L HN 0.842 nan 8.230 nan 0.000 0.479 109 S N 0.630 116.254 115.700 -0.126 0.000 2.383 109 S HA -0.013 4.456 4.470 -0.002 0.000 0.227 109 S C 0.595 175.137 174.600 -0.097 0.000 1.026 109 S CA 1.127 59.268 58.200 -0.099 0.000 0.981 109 S CB -0.043 63.122 63.200 -0.058 0.000 0.818 109 S HN 0.534 nan 8.310 nan 0.000 0.472 110 R N 0.525 120.970 120.500 -0.092 0.000 2.744 110 R HA 0.419 4.758 4.340 -0.002 0.000 0.279 110 R C -3.236 173.006 176.300 -0.098 0.000 0.977 110 R CA -2.290 53.759 56.100 -0.085 0.000 0.906 110 R CB 1.279 31.543 30.300 -0.060 0.000 1.197 110 R HN 0.002 nan 8.270 nan 0.000 0.463 111 P HA 0.024 nan 4.420 nan 0.000 0.268 111 P C -0.666 176.568 177.300 -0.110 0.000 1.205 111 P CA -0.150 62.884 63.100 -0.111 0.000 0.771 111 P CB 0.390 32.026 31.700 -0.106 0.000 0.858 112 I N -1.315 119.182 120.570 -0.122 0.000 2.822 112 I HA 0.592 4.761 4.170 -0.002 0.000 0.312 112 I C -0.229 175.763 176.117 -0.209 0.000 1.011 112 I CA -0.451 60.786 61.300 -0.104 0.000 1.105 112 I CB 0.961 38.947 38.000 -0.022 0.000 1.291 112 I HN 0.038 nan 8.210 nan 0.000 0.474 113 T N 3.972 118.448 114.554 -0.130 0.000 2.771 113 T HA 0.489 4.838 4.350 -0.002 0.000 0.291 113 T C -0.359 174.333 174.700 -0.014 0.000 0.954 113 T CA 0.041 62.051 62.100 -0.150 0.000 1.045 113 T CB -0.003 68.832 68.868 -0.055 0.000 0.917 113 T HN 0.246 nan 8.240 nan 0.000 0.484 114 F N 2.849 122.824 119.950 0.041 0.000 2.471 114 F HA 0.440 4.966 4.527 -0.002 0.000 0.353 114 F C 1.359 177.181 175.800 0.036 0.000 1.113 114 F CA -0.838 57.190 58.000 0.046 0.000 1.262 114 F CB 0.245 39.273 39.000 0.047 0.000 1.146 114 F HN 0.624 nan 8.300 nan 0.000 0.578 115 S N 2.334 118.182 115.700 0.247 0.000 2.840 115 S HA 0.556 5.025 4.470 -0.002 0.000 0.307 115 S C 0.707 175.323 174.600 0.028 0.000 1.180 115 S CA -1.083 57.196 58.200 0.131 0.000 0.846 115 S CB 1.777 65.072 63.200 0.159 0.000 1.233 115 S HN 0.528 nan 8.310 nan 0.000 0.548 116 R N -0.821 119.620 120.500 -0.098 0.000 2.193 116 R HA 0.005 4.344 4.340 -0.002 0.000 0.229 116 R C 0.781 176.808 176.300 -0.456 0.000 1.110 116 R CA 1.612 57.505 56.100 -0.346 0.000 0.988 116 R CB -0.416 29.544 30.300 -0.567 0.000 0.871 116 R HN 0.671 nan 8.270 nan 0.000 0.458 117 Y N -0.823 119.456 120.300 -0.035 0.000 2.449 117 Y HA 0.314 4.863 4.550 -0.001 0.000 0.254 117 Y C 0.435 176.319 175.900 -0.027 0.000 1.140 117 Y CA -0.082 57.986 58.100 -0.053 0.000 1.272 117 Y CB 0.831 39.274 38.460 -0.029 0.000 1.114 117 Y HN -0.144 nan 8.280 nan 0.000 0.525 118 I N 0.978 121.626 120.570 0.131 0.000 2.468 118 I HA 0.466 4.636 4.170 -0.002 0.000 0.284 118 I C -0.881 175.291 176.117 0.091 0.000 1.038 118 I CA -0.580 60.810 61.300 0.150 0.000 1.083 118 I CB 1.769 39.905 38.000 0.227 0.000 1.223 118 I HN -0.116 nan 8.210 nan 0.000 0.443 119 R N 6.524 127.021 120.500 -0.005 0.000 2.563 119 R HA 0.385 4.724 4.340 -0.002 0.000 0.262 119 R C -2.908 173.389 176.300 -0.004 0.000 1.128 119 R CA -1.247 54.718 56.100 -0.225 0.000 0.969 119 R CB 2.972 33.189 30.300 -0.139 0.000 1.251 119 R HN 0.240 nan 8.270 nan 0.000 0.442 120 P HA 0.182 nan 4.420 nan 0.000 0.276 120 P C -0.688 176.647 177.300 0.057 0.000 1.244 120 P CA -0.352 62.776 63.100 0.046 0.000 0.801 120 P CB 1.208 32.895 31.700 -0.021 0.000 1.006 121 I N 0.852 121.377 120.570 -0.075 0.000 2.577 121 I HA 0.174 4.343 4.170 -0.002 0.000 0.300 121 I C 0.053 176.037 176.117 -0.222 0.000 0.990 121 I CA -0.542 60.490 61.300 -0.446 0.000 1.283 121 I CB 1.307 38.737 38.000 -0.951 0.000 1.411 121 I HN 0.302 nan 8.210 nan 0.000 0.515 122 S N 6.994 122.556 115.700 -0.230 0.000 2.545 122 S HA 0.440 4.909 4.470 -0.002 0.000 0.275 122 S C -0.315 174.306 174.600 0.034 0.000 1.299 122 S CA -0.729 57.419 58.200 -0.086 0.000 1.048 122 S CB 0.792 63.910 63.200 -0.138 0.000 0.938 122 S HN 0.420 nan 8.310 nan 0.000 0.496 123 L N 3.019 124.294 121.223 0.086 0.000 2.395 123 L HA 0.408 4.747 4.340 -0.002 0.000 0.269 123 L C -2.231 174.772 176.870 0.221 0.000 1.133 123 L CA -2.047 52.874 54.840 0.135 0.000 0.812 123 L CB -0.050 42.060 42.059 0.085 0.000 1.125 123 L HN 0.374 nan 8.230 nan 0.000 0.452 124 P HA 0.224 nan 4.420 nan 0.000 0.279 124 P C -0.587 176.747 177.300 0.056 0.000 1.239 124 P CA -0.428 62.742 63.100 0.116 0.000 0.789 124 P CB 0.997 32.807 31.700 0.183 0.000 0.933 125 A N 2.721 125.536 122.820 -0.009 0.000 2.429 125 A HA 0.361 4.680 4.320 -0.002 0.000 0.242 125 A C 1.707 179.284 177.584 -0.011 0.000 1.088 125 A CA 0.455 52.487 52.037 -0.009 0.000 0.784 125 A CB -0.511 18.468 19.000 -0.035 0.000 1.038 125 A HN 0.587 nan 8.150 nan 0.000 0.501 126 A N -0.436 122.382 122.820 -0.003 0.000 1.972 126 A HA -0.075 4.244 4.320 -0.002 0.000 0.219 126 A C 1.386 178.953 177.584 -0.029 0.000 1.169 126 A CA 1.398 53.432 52.037 -0.004 0.000 0.635 126 A CB -0.216 18.783 19.000 -0.002 0.000 0.810 126 A HN 0.677 nan 8.150 nan 0.000 0.446 127 Q N -0.134 119.637 119.800 -0.049 0.000 2.526 127 Q HA 0.497 4.836 4.340 -0.002 0.000 0.353 127 Q C -0.553 175.380 176.000 -0.113 0.000 0.977 127 Q CA 0.203 55.966 55.803 -0.067 0.000 1.027 127 Q CB 0.024 28.726 28.738 -0.060 0.000 1.272 127 Q HN 0.501 nan 8.270 nan 0.000 0.420 128 A N 0.695 123.436 122.820 -0.132 0.000 2.318 128 A HA 0.637 4.956 4.320 -0.002 0.000 0.317 128 A C -0.375 177.046 177.584 -0.271 0.000 1.159 128 A CA -0.512 51.365 52.037 -0.265 0.000 0.799 128 A CB 1.441 20.241 19.000 -0.334 0.000 1.194 128 A HN 0.132 nan 8.150 nan 0.000 0.479 129 S N 2.082 117.559 115.700 -0.372 0.000 2.500 129 S HA 0.803 5.272 4.470 -0.002 0.000 0.301 129 S C -1.191 173.167 174.600 -0.404 0.000 1.092 129 S CA -0.434 57.623 58.200 -0.238 0.000 1.030 129 S CB 0.309 63.434 63.200 -0.125 0.000 1.031 129 S HN 0.429 nan 8.310 nan 0.000 0.483 130 F N 4.592 124.489 119.950 -0.089 0.000 2.427 130 F HA 0.483 5.010 4.527 -0.000 0.000 0.346 130 F C -1.560 174.199 175.800 -0.069 0.000 1.120 130 F CA -1.914 56.034 58.000 -0.087 0.000 1.033 130 F CB 1.201 40.149 39.000 -0.086 0.000 1.126 130 F HN 0.437 nan 8.300 nan 0.000 0.462 131 P HA 0.000 nan 4.420 nan 0.000 0.267 131 P C -0.681 176.636 177.300 0.029 0.000 1.200 131 P CA -0.216 62.902 63.100 0.030 0.000 0.772 131 P CB 0.638 32.345 31.700 0.010 0.000 0.855 132 N N 0.550 119.252 118.700 0.003 0.000 2.453 132 N HA 0.171 4.910 4.740 -0.002 0.000 0.253 132 N C 1.589 177.074 175.510 -0.043 0.000 1.252 132 N CA 1.038 54.075 53.050 -0.020 0.000 0.917 132 N CB 0.154 38.629 38.487 -0.020 0.000 1.117 132 N HN 0.787 nan 8.380 nan 0.000 0.442 133 G N -0.307 108.440 108.800 -0.089 0.000 2.212 133 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.266 133 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.266 133 G C 0.145 174.924 174.900 -0.201 0.000 0.978 133 G CA 0.330 45.340 45.100 -0.150 0.000 0.632 133 G HN 0.550 nan 8.290 nan 0.000 0.537 134 L N 2.839 124.000 121.223 -0.103 0.000 2.540 134 L HA 0.327 4.667 4.340 -0.002 0.000 0.276 134 L C 0.582 177.377 176.870 -0.125 0.000 1.212 134 L CA -0.353 54.459 54.840 -0.047 0.000 0.893 134 L CB 0.018 42.090 42.059 0.021 0.000 1.138 134 L HN 0.311 nan 8.230 nan 0.000 0.491 135 H N 5.099 124.170 119.070 0.002 0.000 2.668 135 H HA 0.281 4.836 4.556 -0.002 0.000 0.303 135 H C -0.414 174.927 175.328 0.022 0.000 1.074 135 H CA -0.412 55.642 56.048 0.010 0.000 1.406 135 H CB 0.743 30.523 29.762 0.030 0.000 1.442 135 H HN 0.703 nan 8.280 nan 0.000 0.482 136 c N 2.122 120.772 118.600 0.082 0.000 2.771 136 c HA 0.418 4.987 4.570 -0.002 0.000 0.333 136 c C 0.435 174.576 174.090 0.086 0.000 1.267 136 c CA -0.620 55.755 56.329 0.076 0.000 1.721 136 c CB 2.030 44.488 42.510 -0.086 0.000 2.222 136 c HN 0.735 nan 8.230 nan 0.000 0.485 137 T N 1.176 115.793 114.554 0.106 0.000 2.792 137 T HA 0.515 4.864 4.350 -0.002 0.000 0.280 137 T C -0.601 173.969 174.700 -0.216 0.000 0.990 137 T CA -0.193 61.877 62.100 -0.049 0.000 0.960 137 T CB 1.446 70.251 68.868 -0.105 0.000 0.939 137 T HN 0.570 nan 8.240 nan 0.000 0.439 138 V N 4.136 123.925 119.914 -0.208 0.000 2.612 138 V HA 0.879 4.998 4.120 -0.002 0.000 0.301 138 V C -0.409 175.495 176.094 -0.316 0.000 1.046 138 V CA -0.296 61.885 62.300 -0.198 0.000 0.946 138 V CB 1.816 33.630 31.823 -0.015 0.000 1.003 138 V HN 1.103 nan 8.190 nan 0.000 0.459 139 T N 2.472 116.818 114.554 -0.346 0.000 2.971 139 T HA 0.880 5.229 4.350 -0.002 0.000 0.304 139 T C -0.342 174.130 174.700 -0.380 0.000 1.038 139 T CA -0.033 61.784 62.100 -0.472 0.000 1.007 139 T CB 1.265 69.660 68.868 -0.789 0.000 1.055 139 T HN 1.383 nan 8.240 nan 0.000 0.451 140 G N 0.707 109.258 108.800 -0.415 0.000 2.600 140 G HA2 0.530 4.489 3.960 -0.002 0.000 0.293 140 G HA3 0.530 4.489 3.960 -0.002 0.000 0.293 140 G C -1.166 173.465 174.900 -0.448 0.000 1.408 140 G CA -0.889 43.990 45.100 -0.367 0.000 0.782 140 G HN 0.649 nan 8.290 nan 0.000 0.482 141 W N 1.236 122.517 121.300 -0.032 0.000 2.862 141 W HA 0.380 5.039 4.660 -0.001 0.000 0.426 141 W C 0.936 177.440 176.519 -0.026 0.000 0.950 141 W CA -0.474 56.817 57.345 -0.089 0.000 2.150 141 W CB 0.769 30.053 29.460 -0.292 0.000 1.161 141 W HN 0.755 nan 8.180 nan 0.000 0.696 142 G N -0.400 108.489 108.800 0.147 0.000 2.611 142 G HA2 0.007 3.966 3.960 -0.002 0.000 0.273 142 G HA3 0.007 3.966 3.960 -0.002 0.000 0.273 142 G C -0.547 174.416 174.900 0.105 0.000 1.305 142 G CA -0.555 44.593 45.100 0.080 0.000 1.010 142 G HN 0.305 nan 8.290 nan 0.000 0.509 143 H N 2.211 121.338 119.070 0.095 0.000 3.440 143 H HA 0.069 4.624 4.556 -0.001 0.000 0.232 143 H C -1.298 174.061 175.328 0.051 0.000 1.130 143 H CA -1.165 54.924 56.048 0.069 0.000 1.459 143 H CB -0.141 29.656 29.762 0.059 0.000 1.607 143 H HN 0.299 nan 8.280 nan 0.000 0.515 154 P HA 0.049 nan 4.420 nan 0.000 0.276 154 P C -0.232 177.165 177.300 0.162 0.000 1.235 154 P CA -0.735 62.379 63.100 0.023 0.000 0.772 154 P CB 0.516 32.224 31.700 0.013 0.000 0.871 155 L N 3.806 125.160 121.223 0.219 0.000 2.653 155 L HA -0.079 4.260 4.340 -0.002 0.000 0.288 155 L C 0.177 176.936 176.870 -0.186 0.000 1.243 155 L CA 1.317 55.938 54.840 -0.366 0.000 0.906 155 L CB -0.389 41.503 42.059 -0.277 0.000 1.154 155 L HN 0.351 nan 8.230 nan 0.000 0.498 156 Q N 4.909 124.518 119.800 -0.317 0.000 2.266 156 Q HA 0.424 4.763 4.340 -0.002 0.000 0.261 156 Q C -0.864 175.006 176.000 -0.216 0.000 0.985 156 Q CA -0.512 55.195 55.803 -0.161 0.000 0.873 156 Q CB 2.055 30.729 28.738 -0.107 0.000 1.306 156 Q HN 0.780 nan 8.270 nan 0.000 0.447 157 Q N 0.766 120.492 119.800 -0.123 0.000 2.528 157 Q HA 0.836 5.175 4.340 -0.002 0.000 0.289 157 Q C -1.476 174.478 176.000 -0.076 0.000 1.091 157 Q CA -1.126 54.575 55.803 -0.171 0.000 0.797 157 Q CB 2.176 30.863 28.738 -0.085 0.000 1.466 157 Q HN 0.359 nan 8.270 nan 0.000 0.436 158 L N 0.205 121.379 121.223 -0.082 0.000 2.705 158 L HA 0.348 4.687 4.340 -0.002 0.000 0.260 158 L C -1.747 175.127 176.870 0.006 0.000 0.921 158 L CA 0.032 54.861 54.840 -0.018 0.000 0.948 158 L CB 2.430 44.476 42.059 -0.021 0.000 1.427 158 L HN 0.823 nan 8.230 nan 0.000 0.432 159 E N 3.810 124.048 120.200 0.063 0.000 2.259 159 E HA 0.595 4.944 4.350 -0.002 0.000 0.281 159 E C -0.816 175.855 176.600 0.117 0.000 1.037 159 E CA -0.407 56.062 56.400 0.114 0.000 0.854 159 E CB 1.673 31.464 29.700 0.152 0.000 1.051 159 E HN 0.496 nan 8.360 nan 0.000 0.409 160 V N 1.045 121.007 119.914 0.080 0.000 2.686 160 V HA 0.524 4.644 4.120 -0.002 0.000 0.306 160 V C -2.835 173.215 176.094 -0.073 0.000 1.065 160 V CA -3.077 59.236 62.300 0.022 0.000 0.894 160 V CB 1.705 33.519 31.823 -0.014 0.000 1.004 160 V HN 0.424 nan 8.190 nan 0.000 0.424 161 P HA 0.429 nan 4.420 nan 0.000 0.279 161 P C -0.356 176.821 177.300 -0.205 0.000 1.239 161 P CA -0.256 62.633 63.100 -0.352 0.000 0.789 161 P CB 0.713 32.152 31.700 -0.436 0.000 0.933 162 L N 3.604 124.712 121.223 -0.191 0.000 2.426 162 L HA 0.287 4.626 4.340 -0.002 0.000 0.271 162 L C 0.471 177.282 176.870 -0.098 0.000 1.169 162 L CA 0.161 54.917 54.840 -0.140 0.000 0.836 162 L CB -0.125 41.862 42.059 -0.120 0.000 1.112 162 L HN 0.233 nan 8.230 nan 0.000 0.465 163 I N 1.816 122.344 120.570 -0.069 0.000 2.436 163 I HA 0.194 4.363 4.170 -0.002 0.000 0.289 163 I C 0.408 176.510 176.117 -0.025 0.000 1.010 163 I CA -0.529 60.744 61.300 -0.044 0.000 1.098 163 I CB 2.054 40.032 38.000 -0.038 0.000 1.266 163 I HN 0.708 nan 8.210 nan 0.000 0.434 164 S N 5.544 121.235 115.700 -0.016 0.000 2.549 164 S HA -0.016 4.453 4.470 -0.002 0.000 0.278 164 S C 1.245 175.847 174.600 0.003 0.000 1.344 164 S CA -0.155 58.044 58.200 -0.003 0.000 1.025 164 S CB 0.575 63.775 63.200 -0.001 0.000 0.851 164 S HN 0.868 nan 8.310 nan 0.000 0.530 165 R N 0.611 121.118 120.500 0.013 0.000 2.236 165 R HA 0.027 4.366 4.340 -0.002 0.000 0.208 165 R C 1.147 177.462 176.300 0.025 0.000 1.036 165 R CA 1.143 57.258 56.100 0.024 0.000 1.001 165 R CB -0.417 29.905 30.300 0.037 0.000 0.896 165 R HN 0.678 nan 8.270 nan 0.000 0.464 166 E N 0.989 121.199 120.200 0.018 0.000 2.072 166 E HA -0.052 4.297 4.350 -0.002 0.000 0.190 166 E C 1.785 178.394 176.600 0.015 0.000 0.982 166 E CA 1.745 58.155 56.400 0.017 0.000 0.803 166 E CB -0.363 29.344 29.700 0.011 0.000 0.755 166 E HN 0.188 nan 8.360 nan 0.000 0.453 167 T N -0.154 114.405 114.554 0.009 0.000 2.857 167 T HA -0.138 4.211 4.350 -0.002 0.000 0.266 167 T C 1.890 176.595 174.700 0.008 0.000 1.048 167 T CA 1.040 63.144 62.100 0.006 0.000 1.139 167 T CB -0.453 68.415 68.868 -0.001 0.000 0.874 167 T HN 0.314 nan 8.240 nan 0.000 0.455 168 c N 1.631 120.236 118.600 0.008 0.000 2.435 168 c HA 0.008 4.577 4.570 -0.002 0.000 0.279 168 c C 2.454 176.561 174.090 0.027 0.000 1.321 168 c CA 0.603 56.936 56.329 0.007 0.000 1.752 168 c CB -1.563 40.944 42.510 -0.004 0.000 1.959 168 c HN 0.602 nan 8.230 nan 0.000 0.500 169 N N 0.111 118.834 118.700 0.037 0.000 2.270 169 N HA -0.086 4.653 4.740 -0.002 0.000 0.181 169 N C 1.883 177.416 175.510 0.038 0.000 1.016 169 N CA 1.410 54.490 53.050 0.050 0.000 0.870 169 N CB -0.003 38.514 38.487 0.050 0.000 0.979 169 N HN 0.430 nan 8.380 nan 0.000 0.431 170 S N 1.097 116.813 115.700 0.026 0.000 2.359 170 S HA -0.103 4.366 4.470 -0.002 0.000 0.224 170 S C 1.947 176.561 174.600 0.022 0.000 1.035 170 S CA 0.937 59.150 58.200 0.021 0.000 1.018 170 S CB -0.383 62.826 63.200 0.015 0.000 0.876 170 S HN 0.228 nan 8.310 nan 0.000 0.448 171 L N 0.976 122.212 121.223 0.021 0.000 2.012 171 L HA -0.130 4.209 4.340 -0.002 0.000 0.210 171 L C 1.538 178.426 176.870 0.030 0.000 1.073 171 L CA 0.971 55.823 54.840 0.020 0.000 0.748 171 L CB -0.443 41.623 42.059 0.013 0.000 0.891 171 L HN 0.313 nan 8.230 nan 0.000 0.431 179 D N 1.052 121.483 120.400 0.052 0.000 2.336 179 D HA 0.089 4.728 4.640 -0.002 0.000 0.228 179 D C 0.547 176.943 176.300 0.159 0.000 1.120 179 D CA 0.156 54.202 54.000 0.077 0.000 0.839 179 D CB 0.153 41.026 40.800 0.122 0.000 0.932 179 D HN 0.159 nan 8.370 nan 0.000 0.509 180 M N -0.246 119.432 119.600 0.130 0.000 2.727 180 M HA 0.532 5.011 4.480 -0.002 0.000 0.300 180 M C -1.104 175.250 176.300 0.090 0.000 1.246 180 M CA -1.224 54.159 55.300 0.138 0.000 0.835 180 M CB 3.440 36.148 32.600 0.179 0.000 1.755 180 M HN -0.181 nan 8.290 nan 0.000 0.473 181 V N -0.117 119.843 119.914 0.076 0.000 3.120 181 V HA 0.587 4.706 4.120 -0.002 0.000 0.303 181 V C -1.768 174.353 176.094 0.044 0.000 1.238 181 V CA -0.505 61.819 62.300 0.041 0.000 1.008 181 V CB 2.330 34.160 31.823 0.012 0.000 1.064 181 V HN 1.043 nan 8.190 nan 0.000 0.434 182 c N 3.927 122.532 118.600 0.008 0.000 2.391 182 c HA 0.973 5.542 4.570 -0.002 0.000 0.339 182 c C 0.305 174.396 174.090 0.000 0.000 1.205 182 c CA -0.009 56.327 56.329 0.011 0.000 1.937 182 c CB 0.851 43.335 42.510 -0.043 0.000 2.341 182 c HN 1.213 nan 8.230 nan 0.000 0.516 183 A N 2.352 125.208 122.820 0.060 0.000 2.476 183 A HA 0.698 5.017 4.320 -0.002 0.000 0.280 183 A C 0.204 177.811 177.584 0.037 0.000 1.081 183 A CA 0.400 52.419 52.037 -0.030 0.000 0.753 183 A CB 0.132 18.997 19.000 -0.225 0.000 1.248 183 A HN 1.851 nan 8.150 nan 0.000 0.424 189 D N 0.571 120.987 120.400 0.026 0.000 2.926 189 D HA 0.389 5.029 4.640 -0.002 0.000 0.282 189 D C -1.687 174.625 176.300 0.020 0.000 1.201 189 D CA -0.333 53.681 54.000 0.024 0.000 0.735 189 D CB 1.475 42.279 40.800 0.007 0.000 1.257 189 D HN 0.492 nan 8.370 nan 0.000 0.428 190 A N 0.271 123.094 122.820 0.005 0.000 2.293 190 A HA 0.694 5.013 4.320 -0.002 0.000 0.302 190 A C 0.071 177.646 177.584 -0.014 0.000 1.119 190 A CA -0.296 51.735 52.037 -0.009 0.000 0.823 190 A CB 0.885 19.867 19.000 -0.030 0.000 1.097 190 A HN 0.596 nan 8.150 nan 0.000 0.491 191 c N -0.409 118.195 118.600 0.007 0.000 3.157 191 c HA 0.597 5.167 4.570 -0.002 0.000 0.368 191 c C -0.018 174.064 174.090 -0.013 0.000 1.623 191 c CA -0.409 55.934 56.329 0.023 0.000 1.530 191 c CB 1.310 43.870 42.510 0.084 0.000 2.152 191 c HN 0.988 nan 8.230 nan 0.000 0.456 192 Q N 0.301 120.074 119.800 -0.045 0.000 2.263 192 Q HA 0.400 4.739 4.340 -0.002 0.000 0.289 192 Q C 0.849 176.716 176.000 -0.221 0.000 1.061 192 Q CA 2.005 57.724 55.803 -0.141 0.000 0.927 192 Q CB 0.240 28.877 28.738 -0.169 0.000 1.154 192 Q HN 1.231 nan 8.270 nan 0.000 0.378 193 G N 2.754 111.516 108.800 -0.063 0.000 2.195 193 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.224 193 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.224 193 G C 0.285 175.286 174.900 0.167 0.000 0.990 193 G CA 0.108 45.238 45.100 0.050 0.000 0.639 193 G HN 0.643 nan 8.290 nan 0.000 0.514 194 D N 0.771 121.223 120.400 0.086 0.000 2.379 194 D HA 0.243 4.882 4.640 -0.002 0.000 0.208 194 D C 1.211 177.550 176.300 0.065 0.000 1.065 194 D CA 0.417 54.469 54.000 0.086 0.000 0.848 194 D CB 0.384 41.200 40.800 0.027 0.000 0.949 194 D HN 0.297 nan 8.370 nan 0.000 0.509 195 S N -0.420 115.318 115.700 0.064 0.000 2.558 195 S HA 0.302 4.771 4.470 -0.002 0.000 0.291 195 S C 1.535 176.142 174.600 0.012 0.000 1.306 195 S CA 0.959 59.195 58.200 0.060 0.000 1.056 195 S CB 0.854 64.149 63.200 0.159 0.000 0.836 195 S HN 0.489 nan 8.310 nan 0.000 0.504 196 G N 2.288 111.082 108.800 -0.009 0.000 2.199 196 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.254 196 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.254 196 G C 0.428 175.360 174.900 0.054 0.000 0.982 196 G CA -0.061 45.035 45.100 -0.008 0.000 0.632 196 G HN 1.130 nan 8.290 nan 0.000 0.529 197 G N 0.600 109.441 108.800 0.068 0.000 2.594 197 G HA2 0.541 4.500 3.960 -0.002 0.000 0.243 197 G HA3 0.541 4.500 3.960 -0.002 0.000 0.243 197 G C -2.138 172.812 174.900 0.083 0.000 1.229 197 G CA -0.274 44.869 45.100 0.072 0.000 0.843 197 G HN 0.305 nan 8.290 nan 0.000 0.578 198 P HA 0.246 nan 4.420 nan 0.000 0.284 198 P C -0.632 176.662 177.300 -0.011 0.000 1.253 198 P CA -0.713 62.417 63.100 0.050 0.000 0.800 198 P CB 1.469 33.237 31.700 0.114 0.000 0.961 199 L N 3.135 124.322 121.223 -0.059 0.000 2.270 199 L HA 0.327 4.666 4.340 -0.002 0.000 0.286 199 L C -0.443 176.343 176.870 -0.140 0.000 1.059 199 L CA 0.206 54.919 54.840 -0.212 0.000 0.839 199 L CB -0.126 41.625 42.059 -0.513 0.000 1.221 199 L HN 0.220 nan 8.230 nan 0.000 0.431 200 S N 3.886 119.567 115.700 -0.032 0.000 2.438 200 S HA 0.461 4.930 4.470 -0.002 0.000 0.293 200 S C -0.522 174.278 174.600 0.332 0.000 1.141 200 S CA -0.595 57.713 58.200 0.181 0.000 1.080 200 S CB 0.539 63.953 63.200 0.356 0.000 0.978 200 S HN 0.649 nan 8.310 nan 0.000 0.479 201 c N 5.223 123.936 118.600 0.188 0.000 2.322 201 c HA 0.536 5.105 4.570 -0.002 0.000 0.324 201 c C -2.515 171.574 174.090 -0.002 0.000 1.284 201 c CA -1.816 54.553 56.329 0.067 0.000 1.606 201 c CB 0.714 43.113 42.510 -0.185 0.000 2.251 201 c HN 0.569 nan 8.230 nan 0.000 0.502 202 P HA 0.285 nan 4.420 nan 0.000 0.282 202 P C -0.757 176.419 177.300 -0.207 0.000 1.262 202 P CA 0.047 62.703 63.100 -0.741 0.000 0.773 202 P CB 0.617 31.714 31.700 -1.005 0.000 0.879 203 V N 4.579 124.465 119.914 -0.047 0.000 2.327 203 V HA 0.192 4.311 4.120 -0.002 0.000 0.272 203 V C 0.228 176.335 176.094 0.021 0.000 1.019 203 V CA -0.461 61.883 62.300 0.072 0.000 0.814 203 V CB -0.059 31.892 31.823 0.214 0.000 1.040 203 V HN 0.686 nan 8.190 nan 0.000 0.440 204 E N 2.725 122.893 120.200 -0.053 0.000 2.305 204 E HA -0.171 4.178 4.350 -0.002 0.000 0.242 204 E C 0.948 177.501 176.600 -0.079 0.000 1.143 204 E CA 0.408 56.779 56.400 -0.048 0.000 0.716 204 E CB -1.364 28.330 29.700 -0.011 0.000 1.255 204 E HN 1.479 nan 8.360 nan 0.000 0.391 205 G N 0.225 108.941 108.800 -0.141 0.000 2.198 205 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.257 205 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.257 205 G C -0.071 174.734 174.900 -0.159 0.000 1.042 205 G CA 0.519 45.540 45.100 -0.132 0.000 0.791 205 G HN 0.466 nan 8.290 nan 0.000 0.502 206 L N -1.269 119.766 121.223 -0.313 0.000 2.543 206 L HA 0.660 4.999 4.340 -0.002 0.000 0.265 206 L C -1.060 175.523 176.870 -0.480 0.000 0.945 206 L CA -1.328 53.336 54.840 -0.293 0.000 0.869 206 L CB 1.064 42.979 42.059 -0.240 0.000 1.294 206 L HN 0.110 nan 8.230 nan 0.000 0.405 207 W N 3.990 125.126 121.300 -0.273 0.000 2.335 207 W HA 0.508 5.167 4.660 -0.001 0.000 0.307 207 W C -0.828 175.394 176.519 -0.495 0.000 1.117 207 W CA -0.102 57.087 57.345 -0.260 0.000 1.228 207 W CB 0.792 30.145 29.460 -0.178 0.000 1.240 207 W HN 0.268 nan 8.180 nan 0.000 0.468 208 Y N 2.836 123.183 120.300 0.079 0.000 2.420 208 Y HA 0.403 4.951 4.550 -0.003 0.000 0.334 208 Y C 0.005 175.869 175.900 -0.060 0.000 1.094 208 Y CA -1.368 56.749 58.100 0.029 0.000 1.126 208 Y CB 1.239 39.818 38.460 0.198 0.000 1.217 208 Y HN 0.123 nan 8.280 nan 0.000 0.462 209 L N 2.774 124.032 121.223 0.059 0.000 2.401 209 L HA 0.246 4.585 4.340 -0.002 0.000 0.283 209 L C 0.798 177.654 176.870 -0.023 0.000 1.151 209 L CA 0.794 55.614 54.840 -0.034 0.000 0.942 209 L CB -0.276 41.755 42.059 -0.047 0.000 1.283 209 L HN 0.800 nan 8.230 nan 0.000 0.442 210 T N 2.498 116.949 114.554 -0.171 0.000 2.896 210 T HA 0.264 4.613 4.350 -0.002 0.000 0.263 210 T C 0.645 175.244 174.700 -0.168 0.000 1.050 210 T CA 0.888 62.779 62.100 -0.349 0.000 1.140 210 T CB 0.037 68.431 68.868 -0.791 0.000 0.877 210 T HN 0.692 nan 8.240 nan 0.000 0.457 211 G N -0.111 108.612 108.800 -0.128 0.000 2.690 211 G HA2 0.613 4.572 3.960 -0.002 0.000 0.291 211 G HA3 0.613 4.572 3.960 -0.002 0.000 0.291 211 G C -1.898 173.055 174.900 0.088 0.000 1.403 211 G CA -0.747 44.351 45.100 -0.003 0.000 0.864 211 G HN 0.130 nan 8.290 nan 0.000 0.480 212 I N 0.892 121.557 120.570 0.159 0.000 2.362 212 I HA 0.268 4.437 4.170 -0.002 0.000 0.289 212 I C 0.480 176.705 176.117 0.180 0.000 0.994 212 I CA -0.564 60.820 61.300 0.141 0.000 1.158 212 I CB 1.920 39.952 38.000 0.054 0.000 1.315 212 I HN 0.237 nan 8.210 nan 0.000 0.451 213 V N 5.654 125.677 119.914 0.180 0.000 2.625 213 V HA -0.048 4.071 4.120 -0.002 0.000 0.305 213 V C 0.880 176.916 176.094 -0.095 0.000 1.055 213 V CA 0.877 63.113 62.300 -0.107 0.000 1.209 213 V CB 0.395 32.191 31.823 -0.045 0.000 0.877 213 V HN 0.982 nan 8.190 nan 0.000 0.489 214 S N 4.209 119.780 115.700 -0.215 0.000 3.597 214 S HA 0.414 4.883 4.470 -0.002 0.000 0.206 214 S C -0.147 174.542 174.600 0.149 0.000 0.948 214 S CA 0.073 58.326 58.200 0.088 0.000 0.863 214 S CB 0.578 63.863 63.200 0.141 0.000 1.015 214 S HN 0.902 nan 8.310 nan 0.000 0.616 215 W N 0.143 121.350 121.300 -0.155 0.000 2.961 215 W HA 0.670 5.329 4.660 -0.001 0.000 0.368 215 W C -0.546 175.888 176.519 -0.143 0.000 1.213 215 W CA -0.513 56.745 57.345 -0.145 0.000 1.173 215 W CB 0.390 29.772 29.460 -0.130 0.000 1.487 215 W HN 0.632 nan 8.180 nan 0.000 0.585 216 G N -0.084 108.835 108.800 0.198 0.000 2.387 216 G HA2 0.110 4.069 3.960 -0.002 0.000 0.294 216 G HA3 0.110 4.069 3.960 -0.002 0.000 0.294 216 G C -0.660 174.371 174.900 0.218 0.000 1.509 216 G CA -0.126 44.982 45.100 0.013 0.000 0.806 216 G HN 0.473 nan 8.290 nan 0.000 0.546 217 D N -0.398 120.100 120.400 0.164 0.000 2.077 217 D HA 0.071 4.710 4.640 -0.002 0.000 0.193 217 D C 1.773 178.126 176.300 0.089 0.000 0.989 217 D CA 2.235 56.321 54.000 0.144 0.000 0.831 217 D CB 0.254 41.119 40.800 0.108 0.000 0.979 217 D HN 0.651 nan 8.370 nan 0.000 0.449 218 A N -1.139 121.717 122.820 0.059 0.000 3.044 218 A HA 0.526 4.845 4.320 -0.002 0.000 0.200 218 A C -0.480 177.128 177.584 0.039 0.000 1.557 218 A CA 0.488 52.554 52.037 0.049 0.000 1.647 218 A CB 0.734 19.759 19.000 0.041 0.000 1.580 218 A HN 0.591 nan 8.150 nan 0.000 0.503 219 c N -3.262 115.358 118.600 0.034 0.000 3.096 219 c HA 0.644 5.213 4.570 -0.002 0.000 0.391 219 c C 0.599 174.706 174.090 0.028 0.000 1.085 219 c CA -0.451 55.894 56.329 0.026 0.000 1.289 219 c CB 0.195 42.728 42.510 0.039 0.000 1.685 219 c HN 2.723 nan 8.230 nan 0.000 0.515 220 G N 1.362 110.174 108.800 0.020 0.000 2.144 220 G HA2 0.334 4.293 3.960 -0.002 0.000 0.218 220 G HA3 0.334 4.293 3.960 -0.002 0.000 0.218 220 G C 0.254 175.165 174.900 0.019 0.000 0.988 220 G CA 0.129 45.241 45.100 0.021 0.000 0.659 220 G HN 2.360 nan 8.290 nan 0.000 0.522 221 A N 0.105 122.936 122.820 0.018 0.000 2.354 221 A HA 0.735 5.054 4.320 -0.002 0.000 0.269 221 A C 0.767 178.361 177.584 0.016 0.000 1.109 221 A CA 0.225 52.274 52.037 0.019 0.000 0.800 221 A CB 0.380 19.394 19.000 0.024 0.000 1.045 221 A HN 0.743 nan 8.150 nan 0.000 0.489 222 R N 2.023 122.533 120.500 0.017 0.000 2.491 222 R HA 0.108 4.447 4.340 -0.002 0.000 0.283 222 R C -0.248 176.062 176.300 0.015 0.000 1.072 222 R CA 0.209 56.318 56.100 0.015 0.000 1.048 222 R CB 0.032 30.341 30.300 0.015 0.000 0.983 222 R HN 0.869 nan 8.270 nan 0.000 0.450 223 N N 2.394 121.102 118.700 0.012 0.000 2.741 223 N HA -0.173 4.566 4.740 -0.002 0.000 0.251 223 N C -1.089 174.430 175.510 0.014 0.000 1.112 223 N CA 0.941 53.998 53.050 0.013 0.000 0.750 223 N CB -0.507 37.990 38.487 0.017 0.000 1.119 223 N HN 0.665 nan 8.380 nan 0.000 0.561 224 R N -0.739 119.765 120.500 0.008 0.000 2.638 224 R HA 0.253 4.592 4.340 -0.002 0.000 0.261 224 R C -2.519 173.764 176.300 -0.029 0.000 1.515 224 R CA -1.023 55.079 56.100 0.003 0.000 1.623 224 R CB 1.054 31.369 30.300 0.024 0.000 1.347 224 R HN 0.156 nan 8.270 nan 0.000 0.705 225 P HA 0.030 nan 4.420 nan 0.000 0.270 225 P C 0.538 177.761 177.300 -0.128 0.000 1.223 225 P CA 0.081 63.149 63.100 -0.053 0.000 0.785 225 P CB 0.873 32.551 31.700 -0.037 0.000 0.923 226 G N 0.618 109.346 108.800 -0.120 0.000 2.544 226 G HA2 0.394 4.353 3.960 -0.002 0.000 0.242 226 G HA3 0.394 4.353 3.960 -0.002 0.000 0.242 226 G C -0.478 174.185 174.900 -0.396 0.000 1.247 226 G CA -0.406 44.517 45.100 -0.296 0.000 0.840 226 G HN 0.359 nan 8.290 nan 0.000 0.578 227 V N 1.330 120.761 119.914 -0.805 0.000 2.513 227 V HA 0.471 4.590 4.120 -0.002 0.000 0.299 227 V C -0.881 174.784 176.094 -0.715 0.000 1.035 227 V CA -0.704 61.133 62.300 -0.772 0.000 0.889 227 V CB 1.038 32.019 31.823 -1.403 0.000 0.988 227 V HN 0.643 nan 8.190 nan 0.000 0.440 228 Y N 0.519 120.672 120.300 -0.246 0.000 2.485 228 Y HA 0.479 5.029 4.550 -0.001 0.000 0.345 228 Y C 0.788 176.671 175.900 -0.028 0.000 0.998 228 Y CA -0.837 57.194 58.100 -0.115 0.000 1.059 228 Y CB 2.049 40.448 38.460 -0.103 0.000 1.234 228 Y HN 0.527 nan 8.280 nan 0.000 0.461 229 T N 4.284 118.935 114.554 0.162 0.000 2.779 229 T HA 0.228 4.577 4.350 -0.002 0.000 0.296 229 T C 0.100 174.900 174.700 0.168 0.000 0.938 229 T CA -0.428 61.767 62.100 0.159 0.000 1.119 229 T CB -0.039 68.878 68.868 0.082 0.000 0.891 229 T HN 0.344 nan 8.240 nan 0.000 0.526 230 L N 3.139 124.480 121.223 0.197 0.000 2.534 230 L HA 0.099 4.438 4.340 -0.002 0.000 0.271 230 L C 1.659 178.678 176.870 0.249 0.000 1.178 230 L CA -0.422 54.522 54.840 0.173 0.000 0.907 230 L CB 0.420 42.563 42.059 0.139 0.000 1.164 230 L HN 0.846 nan 8.230 nan 0.000 0.482 231 A N 2.582 125.506 122.820 0.174 0.000 1.930 231 A HA -0.150 4.169 4.320 -0.002 0.000 0.217 231 A C 2.313 180.028 177.584 0.218 0.000 1.175 231 A CA 1.608 53.765 52.037 0.200 0.000 0.627 231 A CB -0.376 18.701 19.000 0.129 0.000 0.815 231 A HN 0.858 nan 8.150 nan 0.000 0.443 232 S N -0.527 115.273 115.700 0.167 0.000 2.399 232 S HA -0.104 4.365 4.470 -0.002 0.000 0.231 232 S C 1.859 176.494 174.600 0.058 0.000 1.022 232 S CA 1.549 59.819 58.200 0.117 0.000 0.983 232 S CB -0.657 62.608 63.200 0.107 0.000 0.803 232 S HN 0.366 nan 8.310 nan 0.000 0.480 233 S N 0.315 116.025 115.700 0.018 0.000 2.507 233 S HA 0.101 4.570 4.470 -0.002 0.000 0.235 233 S C 0.306 174.624 174.600 -0.470 0.000 0.988 233 S CA 0.690 58.750 58.200 -0.232 0.000 0.944 233 S CB -0.345 62.653 63.200 -0.336 0.000 0.762 233 S HN 0.783 nan 8.310 nan 0.000 0.526 234 Y N -0.739 119.605 120.300 0.073 0.000 2.626 234 Y HA 0.479 5.028 4.550 -0.002 0.000 0.248 234 Y C 1.794 177.819 175.900 0.209 0.000 1.147 234 Y CA -0.310 57.884 58.100 0.155 0.000 1.219 234 Y CB -0.328 38.237 38.460 0.174 0.000 1.279 234 Y HN 0.172 nan 8.280 nan 0.000 0.541 235 A N 0.071 123.020 122.820 0.216 0.000 1.892 235 A HA -0.279 4.040 4.320 -0.002 0.000 0.218 235 A C 2.473 180.134 177.584 0.129 0.000 1.188 235 A CA 2.336 54.461 52.037 0.147 0.000 0.631 235 A CB -1.065 17.987 19.000 0.087 0.000 0.822 235 A HN 0.375 nan 8.150 nan 0.000 0.447 236 S N -1.661 114.116 115.700 0.129 0.000 2.369 236 S HA -0.283 4.186 4.470 -0.002 0.000 0.225 236 S C 1.690 176.395 174.600 0.175 0.000 1.043 236 S CA 2.173 60.445 58.200 0.121 0.000 1.074 236 S CB -0.613 62.655 63.200 0.113 0.000 0.962 236 S HN 0.782 nan 8.310 nan 0.000 0.433 237 W N 1.749 123.103 121.300 0.090 0.000 2.354 237 W HA -0.032 4.627 4.660 -0.001 0.000 0.315 237 W C 1.934 178.473 176.519 0.034 0.000 1.206 237 W CA 1.655 59.064 57.345 0.107 0.000 1.290 237 W CB -0.690 28.935 29.460 0.274 0.000 1.152 237 W HN 0.356 nan 8.180 nan 0.000 0.489 238 I N 0.500 121.028 120.570 -0.069 0.000 2.286 238 I HA -0.309 3.860 4.170 -0.002 0.000 0.248 238 I C 2.377 178.268 176.117 -0.377 0.000 1.115 238 I CA 1.731 62.781 61.300 -0.416 0.000 1.392 238 I CB -0.815 37.105 38.000 -0.135 0.000 1.065 238 I HN 0.064 nan 8.210 nan 0.000 0.418 239 Q N 1.166 120.857 119.800 -0.182 0.000 2.291 239 Q HA -0.174 4.165 4.340 -0.002 0.000 0.206 239 Q C 2.044 177.928 176.000 -0.194 0.000 0.976 239 Q CA 1.622 57.334 55.803 -0.151 0.000 0.875 239 Q CB -0.284 28.418 28.738 -0.059 0.000 0.927 239 Q HN 0.522 nan 8.270 nan 0.000 0.450 240 S N -0.212 115.344 115.700 -0.240 0.000 2.727 240 S HA -0.010 4.459 4.470 -0.002 0.000 0.226 240 S C -0.148 174.264 174.600 -0.313 0.000 0.963 240 S CA -0.063 58.004 58.200 -0.223 0.000 0.950 240 S CB -0.123 62.975 63.200 -0.171 0.000 0.779 240 S HN 0.307 nan 8.310 nan 0.000 0.532 241 K N 0.548 120.695 120.400 -0.422 0.000 3.200 241 K HA 0.480 4.799 4.320 -0.002 0.000 0.179 241 K C -1.176 175.126 176.600 -0.497 0.000 1.153 241 K CA -0.415 55.584 56.287 -0.481 0.000 0.836 241 K CB 0.024 32.065 32.500 -0.767 0.000 1.051 241 K HN 0.181 nan 8.250 nan 0.000 0.594 242 V N 0.000 119.765 119.914 -0.249 0.000 2.409 242 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 242 V CA 0.000 62.213 62.300 -0.145 0.000 1.235 242 V CB 0.000 31.748 31.823 -0.125 0.000 1.184 242 V HN 0.000 nan 8.190 nan 0.000 0.556