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 1p84_1_D DATA FIRST_RESID 62 DATA SEQUENCE MTAAEHGLHA PAYAWSHNGP FETFDHASIR RGYQVYREVC AACHSLDRVA DATA SEQUENCE WRTLVGVSHT NEEVRNMAEE FEYDDEPDEQ GNPKKRPGKL SDYIPGPYPN DATA SEQUENCE EQAARAANQG ALPPDLSLIV KARHGGCDYI FSLLTGYPDE PPAGVALPPG DATA SEQUENCE SNYNPYFPGG SIAMARVLFD DMVEYEDGTP ATTSQMAKDV TTFLNWCAEP DATA SEQUENCE EHDERKRLGL KTVIILSSLY LLSIWVKKFK WAGIKTRKFV FNPPKP 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 62 M HA 0.000 nan 4.480 nan 0.000 0.227 62 M C 0.000 176.161 176.300 -0.231 0.000 1.140 62 M CA 0.000 55.171 55.300 -0.215 0.000 0.988 62 M CB 0.000 32.303 32.600 -0.494 0.000 1.302 63 T N 1.632 116.073 114.554 -0.189 0.000 2.932 63 T HA 0.426 4.791 4.350 0.025 0.000 0.312 63 T C 1.118 175.749 174.700 -0.116 0.000 1.071 63 T CA 0.219 62.253 62.100 -0.110 0.000 1.128 63 T CB 1.188 70.013 68.868 -0.072 0.000 0.984 63 T HN 0.839 nan 8.240 nan 0.000 0.549 64 A N 2.949 125.758 122.820 -0.017 0.000 1.940 64 A HA 0.111 4.446 4.320 0.025 0.000 0.219 64 A C 2.702 180.299 177.584 0.022 0.000 1.176 64 A CA 1.893 53.952 52.037 0.037 0.000 0.631 64 A CB -1.494 17.533 19.000 0.045 0.000 0.814 64 A HN 1.356 nan 8.150 nan 0.000 0.446 65 A N -0.345 122.479 122.820 0.007 0.000 1.978 65 A HA -0.187 4.148 4.320 0.025 0.000 0.220 65 A C 1.924 179.500 177.584 -0.012 0.000 1.170 65 A CA 1.736 53.787 52.037 0.024 0.000 0.636 65 A CB -0.440 18.588 19.000 0.046 0.000 0.810 65 A HN 0.679 nan 8.150 nan 0.000 0.448 66 E N -1.396 118.761 120.200 -0.071 0.000 2.051 66 E HA -0.130 4.235 4.350 0.025 0.000 0.189 66 E C 2.021 178.562 176.600 -0.098 0.000 0.979 66 E CA 0.932 57.262 56.400 -0.117 0.000 0.803 66 E CB -0.252 29.333 29.700 -0.191 0.000 0.761 66 E HN 0.662 nan 8.360 nan 0.000 0.451 67 H N -0.098 118.941 119.070 -0.053 0.000 2.357 67 H HA 0.062 4.632 4.556 0.025 0.000 0.301 67 H C 1.104 176.393 175.328 -0.065 0.000 1.082 67 H CA 1.428 57.436 56.048 -0.065 0.000 1.342 67 H CB -0.159 29.575 29.762 -0.046 0.000 1.389 67 H HN 0.258 nan 8.280 nan 0.000 0.511 68 G N -0.250 108.604 108.800 0.090 0.000 2.650 68 G HA2 -0.178 3.797 3.960 0.025 0.000 0.686 68 G HA3 -0.178 3.797 3.960 0.025 0.000 0.686 68 G C -0.642 174.305 174.900 0.078 0.000 1.205 68 G CA -0.321 44.808 45.100 0.048 0.000 0.781 68 G HN 0.324 nan 8.290 nan 0.000 0.648 69 L N 2.836 124.069 121.223 0.016 0.000 2.455 69 L HA 0.187 4.542 4.340 0.025 0.000 0.272 69 L C 1.303 178.291 176.870 0.197 0.000 1.174 69 L CA -0.513 54.328 54.840 0.003 0.000 0.869 69 L CB 0.547 42.414 42.059 -0.320 0.000 1.130 69 L HN 0.834 nan 8.230 nan 0.000 0.474 70 H N 4.955 124.100 119.070 0.124 0.000 2.929 70 H HA 0.115 4.686 4.556 0.025 0.000 0.317 70 H C -0.339 175.156 175.328 0.277 0.000 1.031 70 H CA -0.235 55.909 56.048 0.161 0.000 1.466 70 H CB 1.056 30.865 29.762 0.078 0.000 1.482 70 H HN 0.760 nan 8.280 nan 0.000 0.561 71 A N 8.202 130.916 122.820 -0.178 0.000 2.450 71 A HA 0.261 4.596 4.320 0.025 0.000 0.255 71 A C -2.049 175.303 177.584 -0.387 0.000 1.096 71 A CA -1.198 50.776 52.037 -0.105 0.000 0.778 71 A CB 0.066 19.076 19.000 0.016 0.000 1.031 71 A HN 0.662 nan 8.150 nan 0.000 0.494 72 P HA 0.377 nan 4.420 nan 0.000 0.277 72 P C -0.563 176.555 177.300 -0.304 0.000 1.271 72 P CA -0.348 62.618 63.100 -0.224 0.000 0.795 72 P CB 1.043 32.592 31.700 -0.251 0.000 1.101 73 A N 1.230 123.905 122.820 -0.241 0.000 2.478 73 A HA 0.383 4.718 4.320 0.025 0.000 0.327 73 A C -0.557 176.874 177.584 -0.255 0.000 1.431 73 A CA -0.415 51.530 52.037 -0.153 0.000 1.014 73 A CB -1.050 17.935 19.000 -0.025 0.000 1.143 73 A HN 0.345 nan 8.150 nan 0.000 0.532 74 Y N 1.018 121.263 120.300 -0.090 0.000 2.336 74 Y HA 0.338 4.903 4.550 0.025 0.000 0.331 74 Y C 1.143 176.811 175.900 -0.387 0.000 1.211 74 Y CA 0.077 57.952 58.100 -0.374 0.000 1.346 74 Y CB 1.066 39.045 38.460 -0.800 0.000 1.271 74 Y HN 0.704 nan 8.280 nan 0.000 0.538 75 A N 4.023 126.715 122.820 -0.214 0.000 2.990 75 A HA 0.205 4.540 4.320 0.025 0.000 0.282 75 A C -1.029 176.426 177.584 -0.215 0.000 1.688 75 A CA -0.640 51.309 52.037 -0.148 0.000 1.391 75 A CB -1.250 17.697 19.000 -0.089 0.000 1.112 75 A HN 0.724 nan 8.150 nan 0.000 0.588 76 W N 1.146 122.366 121.300 -0.133 0.000 2.210 76 W HA 0.218 4.893 4.660 0.025 0.000 0.330 76 W C 1.524 177.929 176.519 -0.191 0.000 1.334 76 W CA 0.417 57.615 57.345 -0.243 0.000 1.227 76 W CB 0.546 29.677 29.460 -0.549 0.000 1.178 76 W HN 0.753 nan 8.180 nan 0.000 0.560 77 S N 0.504 116.297 115.700 0.155 0.000 2.469 77 S HA -0.277 4.208 4.470 0.025 0.000 0.238 77 S C 1.139 175.883 174.600 0.240 0.000 0.998 77 S CA 1.531 59.837 58.200 0.176 0.000 0.957 77 S CB -0.818 62.501 63.200 0.199 0.000 0.764 77 S HN 0.740 nan 8.310 nan 0.000 0.514 78 H N -0.088 119.154 119.070 0.287 0.000 2.539 78 H HA 0.404 4.975 4.556 0.025 0.000 0.269 78 H C 0.266 175.712 175.328 0.196 0.000 0.980 78 H CA -0.427 55.764 56.048 0.240 0.000 1.152 78 H CB -0.707 29.186 29.762 0.218 0.000 1.407 78 H HN 0.366 nan 8.280 nan 0.000 0.564 79 N N 1.213 119.946 118.700 0.056 0.000 2.497 79 N HA 0.368 5.123 4.740 0.025 0.000 0.271 79 N C -0.278 175.267 175.510 0.058 0.000 1.142 79 N CA 0.426 53.511 53.050 0.059 0.000 0.965 79 N CB 0.871 39.392 38.487 0.057 0.000 1.077 79 N HN 0.649 nan 8.380 nan 0.000 0.462 80 G N 2.531 111.340 108.800 0.016 0.000 2.841 80 G HA2 -0.110 3.865 3.960 0.025 0.000 0.684 80 G HA3 -0.110 3.865 3.960 0.025 0.000 0.684 80 G C -2.072 172.748 174.900 -0.133 0.000 1.273 80 G CA -0.997 44.069 45.100 -0.057 0.000 0.811 80 G HN 0.349 nan 8.290 nan 0.000 0.631 81 P HA -0.125 nan 4.420 nan 0.000 0.216 81 P C 1.222 178.319 177.300 -0.337 0.000 1.150 81 P CA 1.482 64.317 63.100 -0.441 0.000 0.843 81 P CB -0.058 31.196 31.700 -0.743 0.000 0.787 82 F N -0.480 119.471 119.950 0.001 0.000 2.645 82 F HA 0.203 4.745 4.527 0.025 0.000 0.300 82 F C 0.931 176.744 175.800 0.022 0.000 1.115 82 F CA -0.454 57.548 58.000 0.002 0.000 1.355 82 F CB -0.041 38.965 39.000 0.011 0.000 1.026 82 F HN -0.212 nan 8.300 nan 0.000 0.536 83 E N 1.278 121.565 120.200 0.146 0.000 2.166 83 E HA 0.263 4.628 4.350 0.025 0.000 0.275 83 E C 0.169 176.880 176.600 0.185 0.000 0.941 83 E CA -0.315 56.187 56.400 0.170 0.000 0.784 83 E CB 1.722 31.531 29.700 0.182 0.000 1.115 83 E HN 0.077 nan 8.360 nan 0.000 0.399 84 T N -0.785 113.896 114.554 0.211 0.000 2.881 84 T HA 0.521 4.886 4.350 0.025 0.000 0.278 84 T C 0.617 175.522 174.700 0.342 0.000 0.982 84 T CA -0.630 61.620 62.100 0.250 0.000 0.989 84 T CB 0.495 69.510 68.868 0.246 0.000 1.058 84 T HN 0.260 nan 8.240 nan 0.000 0.529 85 F N 0.480 120.599 119.950 0.283 0.000 2.480 85 F HA 0.199 4.741 4.527 0.025 0.000 0.319 85 F C 1.424 177.302 175.800 0.131 0.000 1.230 85 F CA -0.605 57.419 58.000 0.039 0.000 1.285 85 F CB 0.514 39.372 39.000 -0.236 0.000 1.208 85 F HN 0.583 nan 8.300 nan 0.000 0.579 86 D N 0.643 121.227 120.400 0.306 0.000 2.412 86 D HA 0.073 4.728 4.640 0.025 0.000 0.224 86 D C 0.745 177.108 176.300 0.105 0.000 1.093 86 D CA -0.139 53.996 54.000 0.226 0.000 0.850 86 D CB 0.367 41.280 40.800 0.188 0.000 1.046 86 D HN 0.539 nan 8.370 nan 0.000 0.507 87 H N 2.345 121.453 119.070 0.062 0.000 2.491 87 H HA -0.071 4.500 4.556 0.025 0.000 0.290 87 H C 1.582 176.869 175.328 -0.067 0.000 1.050 87 H CA 0.955 56.990 56.048 -0.022 0.000 1.309 87 H CB 0.603 30.347 29.762 -0.030 0.000 1.392 87 H HN 0.514 nan 8.280 nan 0.000 0.554 88 A N 0.365 123.216 122.820 0.052 0.000 1.897 88 A HA -0.140 4.195 4.320 0.025 0.000 0.215 88 A C 2.631 180.173 177.584 -0.070 0.000 1.181 88 A CA 1.476 53.495 52.037 -0.029 0.000 0.620 88 A CB -0.530 18.456 19.000 -0.023 0.000 0.821 88 A HN 0.292 nan 8.150 nan 0.000 0.443 89 S N -0.479 115.200 115.700 -0.034 0.000 2.383 89 S HA -0.084 4.401 4.470 0.025 0.000 0.227 89 S C 1.869 176.449 174.600 -0.034 0.000 1.026 89 S CA 1.242 59.423 58.200 -0.031 0.000 0.981 89 S CB -0.527 62.698 63.200 0.043 0.000 0.818 89 S HN 0.491 nan 8.310 nan 0.000 0.472 90 I N 0.986 121.512 120.570 -0.073 0.000 2.179 90 I HA -0.188 3.997 4.170 0.025 0.000 0.242 90 I C 2.748 178.851 176.117 -0.024 0.000 1.088 90 I CA 1.411 62.674 61.300 -0.061 0.000 1.357 90 I CB -0.425 37.411 38.000 -0.272 0.000 1.051 90 I HN 0.298 nan 8.210 nan 0.000 0.409 91 R N 1.195 121.639 120.500 -0.093 0.000 2.094 91 R HA -0.212 4.143 4.340 0.025 0.000 0.239 91 R C 2.530 178.802 176.300 -0.047 0.000 1.137 91 R CA 1.799 57.826 56.100 -0.122 0.000 0.943 91 R CB -0.188 29.972 30.300 -0.234 0.000 0.850 91 R HN 0.224 nan 8.270 nan 0.000 0.433 92 R N -0.757 119.670 120.500 -0.122 0.000 2.083 92 R HA -0.105 4.250 4.340 0.025 0.000 0.237 92 R C 2.401 178.703 176.300 0.004 0.000 1.137 92 R CA 1.495 57.491 56.100 -0.173 0.000 0.951 92 R CB -0.656 29.319 30.300 -0.542 0.000 0.851 92 R HN 0.477 nan 8.270 nan 0.000 0.434 93 G N -0.002 108.798 108.800 -0.000 0.000 2.469 93 G HA2 -0.347 3.628 3.960 0.025 0.000 0.220 93 G HA3 -0.347 3.628 3.960 0.025 0.000 0.220 93 G C 1.242 175.990 174.900 -0.253 0.000 1.136 93 G CA 0.918 46.042 45.100 0.039 0.000 0.759 93 G HN 0.407 nan 8.290 nan 0.000 0.562 94 Y N 0.883 120.813 120.300 -0.617 0.000 2.165 94 Y HA -0.188 4.376 4.550 0.023 0.000 0.286 94 Y C 2.886 178.657 175.900 -0.216 0.000 1.155 94 Y CA 2.329 59.906 58.100 -0.872 0.000 1.164 94 Y CB -0.283 37.865 38.460 -0.520 0.000 0.978 94 Y HN 0.340 nan 8.280 nan 0.000 0.513 95 Q N -0.516 119.221 119.800 -0.105 0.000 2.084 95 Q HA -0.159 4.196 4.340 0.025 0.000 0.202 95 Q C 2.140 178.092 176.000 -0.081 0.000 0.978 95 Q CA 2.145 57.932 55.803 -0.027 0.000 0.844 95 Q CB -0.165 28.678 28.738 0.174 0.000 0.898 95 Q HN 0.448 nan 8.270 nan 0.000 0.426 96 V N 0.447 120.360 119.914 -0.001 0.000 2.407 96 V HA -0.251 3.884 4.120 0.025 0.000 0.248 96 V C 1.977 178.032 176.094 -0.065 0.000 1.055 96 V CA 1.901 64.202 62.300 0.002 0.000 1.049 96 V CB -0.833 31.047 31.823 0.095 0.000 0.662 96 V HN 0.491 nan 8.190 nan 0.000 0.455 97 Y N 1.709 121.891 120.300 -0.197 0.000 2.163 97 Y HA -0.205 4.359 4.550 0.023 0.000 0.288 97 Y C 2.676 178.460 175.900 -0.192 0.000 1.136 97 Y CA 2.173 60.178 58.100 -0.158 0.000 1.147 97 Y CB -0.235 38.133 38.460 -0.154 0.000 0.987 97 Y HN 0.137 nan 8.280 nan 0.000 0.509 98 R N 0.953 121.121 120.500 -0.554 0.000 2.075 98 R HA -0.116 4.239 4.340 0.025 0.000 0.232 98 R C 1.943 178.077 176.300 -0.277 0.000 1.126 98 R CA 2.309 58.143 56.100 -0.443 0.000 0.963 98 R CB -0.568 29.547 30.300 -0.309 0.000 0.858 98 R HN 0.521 nan 8.270 nan 0.000 0.435 99 E N -1.124 118.957 120.200 -0.198 0.000 2.299 99 E HA -0.008 4.357 4.350 0.025 0.000 0.193 99 E C 1.227 177.752 176.600 -0.125 0.000 0.998 99 E CA 0.905 57.230 56.400 -0.124 0.000 0.851 99 E CB 0.470 30.123 29.700 -0.079 0.000 0.795 99 E HN 0.163 nan 8.360 nan 0.000 0.492 100 V N -0.872 118.948 119.914 -0.156 0.000 3.097 100 V HA -0.114 4.021 4.120 0.025 0.000 0.223 100 V C 2.084 178.100 176.094 -0.130 0.000 1.199 100 V CA 0.455 62.687 62.300 -0.113 0.000 1.260 100 V CB -0.168 31.609 31.823 -0.076 0.000 1.155 100 V HN 0.344 nan 8.190 nan 0.000 0.509 101 C N 1.771 120.981 119.300 -0.151 0.000 2.429 101 C HA 0.002 4.477 4.460 0.025 0.000 0.277 101 C C 3.044 177.921 174.990 -0.188 0.000 1.262 101 C CA 0.683 59.661 59.018 -0.066 0.000 1.733 101 C CB -1.451 26.356 27.740 0.112 0.000 2.010 101 C HN 0.613 nan 8.230 nan 0.000 0.483 102 A N 0.903 123.356 122.820 -0.611 0.000 2.139 102 A HA 0.048 4.383 4.320 0.025 0.000 0.221 102 A C 2.291 179.746 177.584 -0.215 0.000 1.159 102 A CA 1.861 53.601 52.037 -0.496 0.000 0.662 102 A CB -0.652 17.978 19.000 -0.616 0.000 0.796 102 A HN 0.658 nan 8.150 nan 0.000 0.463 103 A N -1.713 120.999 122.820 -0.181 0.000 2.015 103 A HA -0.076 4.259 4.320 0.025 0.000 0.219 103 A C 1.901 179.392 177.584 -0.155 0.000 1.163 103 A CA 1.769 53.720 52.037 -0.144 0.000 0.646 103 A CB -0.626 18.317 19.000 -0.095 0.000 0.806 103 A HN 0.737 nan 8.150 nan 0.000 0.448 104 C N -2.550 116.683 119.300 -0.113 0.000 3.730 104 C HA 0.346 4.821 4.460 0.025 0.000 0.397 104 C C 0.360 175.302 174.990 -0.080 0.000 1.468 104 C CA -0.795 58.191 59.018 -0.052 0.000 1.931 104 C CB -0.660 27.000 27.740 -0.132 0.000 2.773 104 C HN 0.523 nan 8.230 nan 0.000 0.692 105 H N 2.075 121.205 119.070 0.101 0.000 2.459 105 H HA 0.467 5.037 4.556 0.025 0.000 0.332 105 H C 0.100 175.545 175.328 0.195 0.000 1.094 105 H CA 0.343 56.490 56.048 0.165 0.000 1.224 105 H CB 1.846 31.733 29.762 0.208 0.000 1.449 105 H HN 0.386 nan 8.280 nan 0.000 0.484 106 S N 2.192 118.066 115.700 0.290 0.000 2.669 106 S HA 0.364 4.849 4.470 0.025 0.000 0.270 106 S C 0.197 174.885 174.600 0.148 0.000 1.225 106 S CA -0.785 57.530 58.200 0.191 0.000 0.991 106 S CB 1.412 64.682 63.200 0.117 0.000 0.987 106 S HN 0.400 nan 8.310 nan 0.000 0.552 107 L N 1.034 122.286 121.223 0.049 0.000 2.980 107 L HA 0.403 4.758 4.340 0.025 0.000 0.314 107 L C 0.204 177.025 176.870 -0.082 0.000 1.303 107 L CA 0.028 54.820 54.840 -0.080 0.000 0.785 107 L CB 0.134 42.058 42.059 -0.224 0.000 1.190 107 L HN 0.690 nan 8.230 nan 0.000 0.567 108 D N 0.333 120.700 120.400 -0.054 0.000 2.191 108 D HA -0.213 4.442 4.640 0.025 0.000 0.195 108 D C 1.542 177.770 176.300 -0.121 0.000 1.003 108 D CA 1.494 55.450 54.000 -0.074 0.000 0.867 108 D CB 0.247 41.000 40.800 -0.077 0.000 0.926 108 D HN 0.496 nan 8.370 nan 0.000 0.450 109 R N -0.133 120.295 120.500 -0.120 0.000 2.297 109 R HA 0.125 4.480 4.340 0.025 0.000 0.197 109 R C 0.201 176.516 176.300 0.025 0.000 0.943 109 R CA 0.020 56.047 56.100 -0.121 0.000 1.038 109 R CB 0.566 30.782 30.300 -0.140 0.000 0.957 109 R HN 0.028 nan 8.270 nan 0.000 0.484 110 V N 1.839 121.762 119.914 0.015 0.000 2.432 110 V HA 0.388 4.522 4.120 0.025 0.000 0.275 110 V C 0.254 176.361 176.094 0.021 0.000 1.043 110 V CA -0.741 61.554 62.300 -0.007 0.000 0.925 110 V CB 1.304 33.066 31.823 -0.102 0.000 0.985 110 V HN 0.206 nan 8.190 nan 0.000 0.466 111 A N 3.922 126.692 122.820 -0.084 0.000 2.312 111 A HA 0.494 4.829 4.320 0.025 0.000 0.326 111 A C 0.366 177.849 177.584 -0.168 0.000 1.172 111 A CA -0.570 51.234 52.037 -0.388 0.000 0.821 111 A CB 0.340 18.962 19.000 -0.630 0.000 1.166 111 A HN 0.937 nan 8.150 nan 0.000 0.493 112 W N 1.302 122.539 121.300 -0.105 0.000 2.304 112 W HA -0.337 4.335 4.660 0.020 0.000 0.315 112 W C 2.473 178.966 176.519 -0.043 0.000 1.233 112 W CA 2.071 59.383 57.345 -0.054 0.000 1.261 112 W CB -0.133 29.288 29.460 -0.065 0.000 1.150 112 W HN 0.870 nan 8.180 nan 0.000 0.494 113 R N -0.039 120.554 120.500 0.156 0.000 2.139 113 R HA -0.178 4.177 4.340 0.025 0.000 0.243 113 R C 1.892 178.263 176.300 0.118 0.000 1.145 113 R CA 1.934 58.091 56.100 0.095 0.000 0.976 113 R CB -1.960 28.360 30.300 0.033 0.000 0.866 113 R HN 0.280 nan 8.270 nan 0.000 0.449 114 T N -0.996 113.647 114.554 0.148 0.000 3.007 114 T HA 0.006 4.371 4.350 0.025 0.000 0.270 114 T C 1.687 176.587 174.700 0.333 0.000 1.107 114 T CA 0.607 62.865 62.100 0.263 0.000 1.118 114 T CB -0.052 68.994 68.868 0.298 0.000 0.889 114 T HN 0.086 nan 8.240 nan 0.000 0.506 115 L N 1.114 122.464 121.223 0.211 0.000 2.179 115 L HA 0.255 4.610 4.340 0.025 0.000 0.208 115 L C 1.044 177.945 176.870 0.052 0.000 1.096 115 L CA 0.489 55.366 54.840 0.062 0.000 0.779 115 L CB -0.330 41.727 42.059 -0.004 0.000 0.922 115 L HN 0.143 nan 8.230 nan 0.000 0.443 116 V N 1.008 120.971 119.914 0.082 0.000 2.509 116 V HA 0.253 4.388 4.120 0.025 0.000 0.297 116 V C 1.449 177.578 176.094 0.059 0.000 1.014 116 V CA 0.961 63.300 62.300 0.065 0.000 1.127 116 V CB -0.172 31.686 31.823 0.057 0.000 0.925 116 V HN 0.664 nan 8.190 nan 0.000 0.480 117 G N 3.599 112.421 108.800 0.037 0.000 2.179 117 G HA2 -0.233 3.742 3.960 0.025 0.000 0.260 117 G HA3 -0.233 3.742 3.960 0.025 0.000 0.260 117 G C 0.409 175.323 174.900 0.022 0.000 0.977 117 G CA 0.378 45.492 45.100 0.023 0.000 0.641 117 G HN 0.665 nan 8.290 nan 0.000 0.533 118 V N 0.187 120.115 119.914 0.023 0.000 2.854 118 V HA 0.270 4.405 4.120 0.025 0.000 0.236 118 V C 2.203 178.309 176.094 0.020 0.000 1.157 118 V CA 2.465 64.786 62.300 0.034 0.000 1.187 118 V CB 0.668 32.379 31.823 -0.186 0.000 0.949 118 V HN 1.025 nan 8.190 nan 0.000 0.488 119 S N -1.785 113.865 115.700 -0.083 0.000 2.679 119 S HA 0.332 4.817 4.470 0.025 0.000 0.258 119 S C 0.133 174.548 174.600 -0.308 0.000 1.068 119 S CA -0.236 57.883 58.200 -0.134 0.000 1.115 119 S CB 0.303 63.436 63.200 -0.111 0.000 1.078 119 S HN 0.605 nan 8.310 nan 0.000 0.603 120 H N 1.324 120.332 119.070 -0.103 0.000 3.008 120 H HA 0.611 5.183 4.556 0.026 0.000 0.354 120 H C -0.262 175.036 175.328 -0.051 0.000 1.252 120 H CA -0.222 55.779 56.048 -0.078 0.000 1.117 120 H CB 1.307 31.005 29.762 -0.108 0.000 1.857 120 H HN 0.237 nan 8.280 nan 0.000 0.547 121 T N -1.761 112.843 114.554 0.082 0.000 2.816 121 T HA 0.041 4.406 4.350 0.025 0.000 0.282 121 T C 1.316 176.039 174.700 0.038 0.000 0.993 121 T CA -0.638 61.484 62.100 0.038 0.000 0.994 121 T CB 0.902 69.780 68.868 0.017 0.000 1.025 121 T HN 0.674 nan 8.240 nan 0.000 0.529 122 N N 0.602 119.314 118.700 0.019 0.000 2.104 122 N HA -0.174 4.581 4.740 0.025 0.000 0.190 122 N C 1.495 177.002 175.510 -0.005 0.000 1.024 122 N CA 1.746 54.802 53.050 0.010 0.000 0.853 122 N CB -0.228 38.261 38.487 0.005 0.000 1.008 122 N HN 0.685 nan 8.380 nan 0.000 0.424 123 E N 0.982 121.180 120.200 -0.004 0.000 2.031 123 E HA -0.107 4.258 4.350 0.025 0.000 0.193 123 E C 1.947 178.536 176.600 -0.019 0.000 0.994 123 E CA 1.107 57.498 56.400 -0.014 0.000 0.800 123 E CB -0.269 29.427 29.700 -0.008 0.000 0.752 123 E HN 0.486 nan 8.360 nan 0.000 0.447 124 E N 0.124 120.327 120.200 0.005 0.000 2.097 124 E HA -0.181 4.184 4.350 0.025 0.000 0.196 124 E C 2.089 178.661 176.600 -0.046 0.000 1.000 124 E CA 1.467 57.876 56.400 0.015 0.000 0.804 124 E CB -0.107 29.652 29.700 0.100 0.000 0.740 124 E HN 0.081 nan 8.360 nan 0.000 0.454 125 V N 1.061 120.941 119.914 -0.056 0.000 2.427 125 V HA -0.235 3.900 4.120 0.025 0.000 0.248 125 V C 2.395 178.370 176.094 -0.199 0.000 1.051 125 V CA 1.801 64.030 62.300 -0.119 0.000 1.048 125 V CB -0.517 31.291 31.823 -0.025 0.000 0.666 125 V HN 0.195 nan 8.190 nan 0.000 0.456 126 R N 0.573 120.992 120.500 -0.134 0.000 2.081 126 R HA -0.179 4.176 4.340 0.025 0.000 0.235 126 R C 2.124 178.318 176.300 -0.176 0.000 1.131 126 R CA 2.221 58.230 56.100 -0.153 0.000 0.960 126 R CB -0.317 29.930 30.300 -0.088 0.000 0.856 126 R HN 0.667 nan 8.270 nan 0.000 0.436 127 N N -0.319 118.302 118.700 -0.132 0.000 2.120 127 N HA -0.143 4.612 4.740 0.025 0.000 0.188 127 N C 1.859 177.277 175.510 -0.154 0.000 1.024 127 N CA 1.648 54.631 53.050 -0.112 0.000 0.852 127 N CB -0.058 38.391 38.487 -0.064 0.000 1.003 127 N HN 0.202 nan 8.380 nan 0.000 0.424 128 M N 0.541 120.017 119.600 -0.206 0.000 2.117 128 M HA -0.107 4.388 4.480 0.025 0.000 0.262 128 M C 2.345 178.365 176.300 -0.468 0.000 1.065 128 M CA 1.235 56.390 55.300 -0.242 0.000 1.114 128 M CB -0.284 32.180 32.600 -0.226 0.000 1.361 128 M HN 0.259 nan 8.290 nan 0.000 0.408 129 A N 0.133 122.440 122.820 -0.854 0.000 1.930 129 A HA -0.141 4.194 4.320 0.025 0.000 0.217 129 A C 1.839 179.288 177.584 -0.225 0.000 1.175 129 A CA 1.398 52.822 52.037 -1.022 0.000 0.627 129 A CB -0.609 17.680 19.000 -1.185 0.000 0.815 129 A HN 0.532 nan 8.150 nan 0.000 0.443 130 E N -0.084 120.012 120.200 -0.173 0.000 2.418 130 E HA -0.132 4.233 4.350 0.025 0.000 0.197 130 E C 1.366 177.953 176.600 -0.022 0.000 1.026 130 E CA 0.703 57.072 56.400 -0.051 0.000 0.862 130 E CB -0.104 29.554 29.700 -0.071 0.000 0.799 130 E HN 0.726 nan 8.360 nan 0.000 0.518 131 E N -0.159 119.997 120.200 -0.074 0.000 2.418 131 E HA -0.035 4.329 4.350 0.025 0.000 0.197 131 E C -0.140 176.261 176.600 -0.331 0.000 1.026 131 E CA 0.363 56.633 56.400 -0.218 0.000 0.862 131 E CB 0.158 29.656 29.700 -0.336 0.000 0.799 131 E HN 0.089 nan 8.360 nan 0.000 0.518 132 F N 0.832 120.816 119.950 0.057 0.000 2.470 132 F HA 0.306 4.844 4.527 0.020 0.000 0.329 132 F C 0.511 176.374 175.800 0.104 0.000 1.072 132 F CA -0.922 57.121 58.000 0.071 0.000 0.989 132 F CB 1.417 40.492 39.000 0.126 0.000 1.193 132 F HN -0.292 nan 8.300 nan 0.000 0.481 133 E N 1.129 121.436 120.200 0.178 0.000 2.191 133 E HA 0.442 4.807 4.350 0.025 0.000 0.274 133 E C -1.636 174.978 176.600 0.024 0.000 0.948 133 E CA -0.691 55.804 56.400 0.158 0.000 0.802 133 E CB 1.892 31.643 29.700 0.086 0.000 1.137 133 E HN 0.487 nan 8.360 nan 0.000 0.397 134 Y N 0.219 120.594 120.300 0.126 0.000 2.576 134 Y HA 0.201 4.766 4.550 0.024 0.000 0.346 134 Y C -0.226 175.725 175.900 0.084 0.000 1.018 134 Y CA -1.340 56.830 58.100 0.116 0.000 1.050 134 Y CB 1.463 39.998 38.460 0.126 0.000 1.280 134 Y HN 0.373 nan 8.280 nan 0.000 0.474 135 D N 1.764 122.302 120.400 0.230 0.000 2.417 135 D HA 0.035 4.690 4.640 0.025 0.000 0.250 135 D C -0.579 175.803 176.300 0.136 0.000 1.166 135 D CA 0.436 54.524 54.000 0.146 0.000 0.881 135 D CB 0.935 41.802 40.800 0.113 0.000 1.164 135 D HN 0.471 nan 8.370 nan 0.000 0.467 136 D N 0.897 121.359 120.400 0.102 0.000 2.478 136 D HA 0.155 4.810 4.640 0.025 0.000 0.263 136 D C -0.320 176.016 176.300 0.060 0.000 1.153 136 D CA -0.511 53.536 54.000 0.078 0.000 1.038 136 D CB 1.024 41.863 40.800 0.066 0.000 1.120 136 D HN 0.157 nan 8.370 nan 0.000 0.564 137 E N 1.018 121.246 120.200 0.047 0.000 2.373 137 E HA 0.209 4.574 4.350 0.025 0.000 0.267 137 E C -1.775 174.845 176.600 0.034 0.000 1.032 137 E CA -1.291 55.131 56.400 0.038 0.000 0.889 137 E CB 0.541 30.259 29.700 0.031 0.000 0.984 137 E HN 0.295 nan 8.360 nan 0.000 0.425 138 P HA -0.099 nan 4.420 nan 0.000 0.266 138 P C -0.629 176.685 177.300 0.023 0.000 1.193 138 P CA -0.122 62.994 63.100 0.027 0.000 0.770 138 P CB 0.509 32.224 31.700 0.025 0.000 0.836 139 D N 1.375 121.787 120.400 0.021 0.000 2.393 139 D HA -0.041 4.614 4.640 0.025 0.000 0.246 139 D C 1.123 177.432 176.300 0.015 0.000 1.275 139 D CA -0.244 53.767 54.000 0.018 0.000 0.979 139 D CB 0.121 40.932 40.800 0.017 0.000 1.101 139 D HN 0.309 nan 8.370 nan 0.000 0.505 140 E N -0.518 119.690 120.200 0.013 0.000 2.284 140 E HA -0.239 4.126 4.350 0.025 0.000 0.200 140 E C 1.445 178.052 176.600 0.011 0.000 1.008 140 E CA 1.327 57.734 56.400 0.012 0.000 0.829 140 E CB -0.165 29.541 29.700 0.010 0.000 0.744 140 E HN 0.603 nan 8.360 nan 0.000 0.491 141 Q N -1.456 118.351 119.800 0.012 0.000 2.281 141 Q HA 0.215 4.570 4.340 0.025 0.000 0.215 141 Q C 1.135 177.142 176.000 0.012 0.000 0.867 141 Q CA 0.431 56.241 55.803 0.011 0.000 0.940 141 Q CB 1.361 30.106 28.738 0.011 0.000 1.111 141 Q HN 0.355 nan 8.270 nan 0.000 0.513 142 G N 1.197 110.005 108.800 0.014 0.000 2.218 142 G HA2 -0.226 3.749 3.960 0.025 0.000 0.216 142 G HA3 -0.226 3.749 3.960 0.025 0.000 0.216 142 G C -0.167 174.744 174.900 0.017 0.000 0.994 142 G CA -0.364 44.745 45.100 0.015 0.000 0.637 142 G HN 0.338 nan 8.290 nan 0.000 0.505 143 N N 3.260 121.970 118.700 0.017 0.000 2.513 143 N HA 0.469 5.224 4.740 0.025 0.000 0.268 143 N C -2.102 173.421 175.510 0.022 0.000 1.180 143 N CA -0.729 52.331 53.050 0.018 0.000 0.948 143 N CB 1.291 39.788 38.487 0.016 0.000 1.083 143 N HN 0.218 nan 8.380 nan 0.000 0.455 144 P HA 0.055 nan 4.420 nan 0.000 0.272 144 P C -1.193 176.126 177.300 0.031 0.000 1.223 144 P CA 0.057 63.174 63.100 0.030 0.000 0.784 144 P CB 0.729 32.447 31.700 0.031 0.000 0.923 145 K N 0.023 120.445 120.400 0.037 0.000 2.551 145 K HA 0.511 4.846 4.320 0.025 0.000 0.269 145 K C -0.629 176.003 176.600 0.052 0.000 0.949 145 K CA -1.215 55.096 56.287 0.039 0.000 0.849 145 K CB 1.563 34.083 32.500 0.034 0.000 1.411 145 K HN 0.043 nan 8.250 nan 0.000 0.432 146 K N 1.293 121.726 120.400 0.054 0.000 2.399 146 K HA 0.467 4.802 4.320 0.025 0.000 0.247 146 K C -0.334 176.315 176.600 0.081 0.000 1.036 146 K CA -0.647 55.685 56.287 0.074 0.000 0.977 146 K CB 0.793 33.333 32.500 0.067 0.000 1.272 146 K HN 0.824 nan 8.250 nan 0.000 0.501 147 R N 0.268 120.834 120.500 0.110 0.000 2.728 147 R HA 0.217 4.572 4.340 0.025 0.000 0.259 147 R C -2.990 173.403 176.300 0.155 0.000 1.057 147 R CA -1.055 55.109 56.100 0.106 0.000 0.908 147 R CB 1.846 32.203 30.300 0.094 0.000 1.259 147 R HN 0.332 nan 8.270 nan 0.000 0.472 148 P HA 0.168 nan 4.420 nan 0.000 0.272 148 P C -0.210 177.182 177.300 0.152 0.000 1.240 148 P CA -0.093 63.087 63.100 0.132 0.000 0.791 148 P CB 0.661 32.393 31.700 0.052 0.000 0.978 149 G N 0.877 109.794 108.800 0.194 0.000 2.476 149 G HA2 0.469 4.444 3.960 0.025 0.000 0.269 149 G HA3 0.469 4.444 3.960 0.025 0.000 0.269 149 G C -0.377 174.437 174.900 -0.144 0.000 1.195 149 G CA -0.598 44.507 45.100 0.007 0.000 0.843 149 G HN 0.563 nan 8.290 nan 0.000 0.545 150 K N 0.810 121.077 120.400 -0.222 0.000 2.352 150 K HA 0.474 4.809 4.320 0.025 0.000 0.240 150 K C 0.849 177.376 176.600 -0.121 0.000 1.017 150 K CA -1.049 55.145 56.287 -0.155 0.000 0.851 150 K CB 1.852 34.286 32.500 -0.110 0.000 1.261 150 K HN 0.233 nan 8.250 nan 0.000 0.451 151 L N 0.969 122.148 121.223 -0.073 0.000 2.129 151 L HA -0.230 4.125 4.340 0.025 0.000 0.212 151 L C 2.473 179.349 176.870 0.011 0.000 1.087 151 L CA 1.939 56.782 54.840 0.005 0.000 0.757 151 L CB -0.677 41.382 42.059 -0.001 0.000 0.896 151 L HN 0.934 nan 8.230 nan 0.000 0.434 152 S N -1.893 113.775 115.700 -0.053 0.000 2.447 152 S HA -0.079 4.406 4.470 0.025 0.000 0.233 152 S C 0.779 175.267 174.600 -0.187 0.000 1.006 152 S CA 0.191 58.329 58.200 -0.104 0.000 0.957 152 S CB -0.390 62.765 63.200 -0.075 0.000 0.773 152 S HN 0.305 nan 8.310 nan 0.000 0.507 153 D N 0.792 121.119 120.400 -0.123 0.000 2.371 153 D HA 0.256 4.911 4.640 0.025 0.000 0.242 153 D C -0.762 175.441 176.300 -0.162 0.000 1.218 153 D CA 0.227 54.153 54.000 -0.123 0.000 0.945 153 D CB 0.238 40.816 40.800 -0.370 0.000 1.137 153 D HN 0.328 nan 8.370 nan 0.000 0.464 154 Y N -0.119 120.217 120.300 0.060 0.000 2.360 154 Y HA 0.315 4.878 4.550 0.023 0.000 0.337 154 Y C 0.705 176.496 175.900 -0.183 0.000 1.039 154 Y CA -0.805 57.234 58.100 -0.101 0.000 1.109 154 Y CB 0.875 39.307 38.460 -0.045 0.000 1.201 154 Y HN 0.117 nan 8.280 nan 0.000 0.458 155 I N 6.746 127.022 120.570 -0.491 0.000 2.919 155 I HA -0.087 4.098 4.170 0.025 0.000 0.299 155 I C -1.831 174.163 176.117 -0.204 0.000 1.221 155 I CA -1.068 59.850 61.300 -0.638 0.000 1.424 155 I CB 0.036 37.621 38.000 -0.692 0.000 1.358 155 I HN 0.330 nan 8.210 nan 0.000 0.551 156 P HA 0.150 nan 4.420 nan 0.000 0.274 156 P C -0.158 177.069 177.300 -0.121 0.000 1.231 156 P CA -0.249 62.747 63.100 -0.173 0.000 0.790 156 P CB 1.020 32.520 31.700 -0.333 0.000 0.951 157 G N 1.674 110.441 108.800 -0.056 0.000 2.434 157 G HA2 0.432 4.407 3.960 0.025 0.000 0.330 157 G HA3 0.432 4.407 3.960 0.025 0.000 0.330 157 G C -1.344 173.503 174.900 -0.090 0.000 1.155 157 G CA -1.317 43.766 45.100 -0.027 0.000 0.917 157 G HN 0.333 nan 8.290 nan 0.000 0.493 158 P HA -0.052 nan 4.420 nan 0.000 0.222 158 P C -0.586 176.337 177.300 -0.628 0.000 1.147 158 P CA 1.034 63.846 63.100 -0.480 0.000 0.790 158 P CB 0.105 31.358 31.700 -0.745 0.000 0.780 159 Y N -0.269 120.041 120.300 0.017 0.000 2.485 159 Y HA 0.356 4.917 4.550 0.020 0.000 0.345 159 Y C -0.969 174.937 175.900 0.011 0.000 0.998 159 Y CA -2.236 55.870 58.100 0.011 0.000 1.059 159 Y CB 0.998 39.460 38.460 0.004 0.000 1.234 159 Y HN -0.255 nan 8.280 nan 0.000 0.461 160 P HA 0.016 nan 4.420 nan 0.000 0.227 160 P C -0.963 176.387 177.300 0.083 0.000 1.161 160 P CA 0.933 64.090 63.100 0.095 0.000 0.788 160 P CB 0.493 32.238 31.700 0.076 0.000 0.822 161 N N -2.084 116.674 118.700 0.097 0.000 3.046 161 N HA 0.026 4.781 4.740 0.025 0.000 0.243 161 N C 0.469 175.998 175.510 0.032 0.000 1.452 161 N CA -0.796 52.287 53.050 0.055 0.000 0.882 161 N CB 0.515 39.022 38.487 0.033 0.000 1.425 161 N HN -0.295 nan 8.380 nan 0.000 0.517 162 E N -0.621 119.584 120.200 0.008 0.000 2.118 162 E HA -0.260 4.105 4.350 0.025 0.000 0.195 162 E C 0.799 177.362 176.600 -0.062 0.000 0.992 162 E CA 1.638 58.024 56.400 -0.023 0.000 0.804 162 E CB 0.066 29.760 29.700 -0.011 0.000 0.741 162 E HN 0.572 nan 8.360 nan 0.000 0.458 163 Q N 0.060 119.835 119.800 -0.042 0.000 2.084 163 Q HA -0.088 4.267 4.340 0.025 0.000 0.202 163 Q C 1.927 177.876 176.000 -0.084 0.000 0.978 163 Q CA 1.790 57.562 55.803 -0.052 0.000 0.844 163 Q CB -0.306 28.417 28.738 -0.026 0.000 0.898 163 Q HN 0.375 nan 8.270 nan 0.000 0.426 164 A N 0.074 122.848 122.820 -0.077 0.000 2.014 164 A HA 0.063 4.398 4.320 0.025 0.000 0.218 164 A C 2.166 179.553 177.584 -0.329 0.000 1.163 164 A CA 1.335 53.315 52.037 -0.094 0.000 0.652 164 A CB -0.668 18.348 19.000 0.026 0.000 0.808 164 A HN 0.351 nan 8.150 nan 0.000 0.449 165 A N 0.005 122.537 122.820 -0.481 0.000 1.898 165 A HA -0.105 4.230 4.320 0.025 0.000 0.216 165 A C 2.255 179.495 177.584 -0.573 0.000 1.181 165 A CA 1.319 52.762 52.037 -0.990 0.000 0.620 165 A CB -0.381 18.294 19.000 -0.542 0.000 0.819 165 A HN 0.518 nan 8.150 nan 0.000 0.442 166 R N -0.599 119.724 120.500 -0.294 0.000 2.073 166 R HA -0.002 4.353 4.340 0.025 0.000 0.229 166 R C 2.499 178.707 176.300 -0.153 0.000 1.120 166 R CA 1.040 57.033 56.100 -0.178 0.000 0.967 166 R CB -0.462 29.776 30.300 -0.104 0.000 0.862 166 R HN 0.489 nan 8.270 nan 0.000 0.436 167 A N 1.414 124.147 122.820 -0.146 0.000 1.948 167 A HA -0.144 4.191 4.320 0.025 0.000 0.220 167 A C 2.187 179.717 177.584 -0.090 0.000 1.177 167 A CA 1.869 53.849 52.037 -0.094 0.000 0.636 167 A CB -0.471 18.487 19.000 -0.070 0.000 0.815 167 A HN 0.395 nan 8.150 nan 0.000 0.449 168 A N -1.270 121.463 122.820 -0.145 0.000 2.238 168 A HA 0.136 4.471 4.320 0.025 0.000 0.208 168 A C 0.853 178.393 177.584 -0.073 0.000 1.177 168 A CA 0.374 52.363 52.037 -0.080 0.000 0.804 168 A CB -0.158 18.830 19.000 -0.019 0.000 0.823 168 A HN 0.497 nan 8.150 nan 0.000 0.482 169 N N 0.415 119.052 118.700 -0.105 0.000 2.588 169 N HA 0.074 4.829 4.740 0.025 0.000 0.298 169 N C -0.614 174.864 175.510 -0.053 0.000 1.718 169 N CA -0.088 52.918 53.050 -0.074 0.000 0.888 169 N CB 0.832 39.260 38.487 -0.097 0.000 1.389 169 N HN 0.247 nan 8.380 nan 0.000 0.491 170 Q N -0.832 118.943 119.800 -0.041 0.000 2.348 170 Q HA -0.222 4.133 4.340 0.025 0.000 0.221 170 Q C 0.884 176.868 176.000 -0.028 0.000 0.735 170 Q CA 1.549 57.336 55.803 -0.026 0.000 1.351 170 Q CB -1.899 26.830 28.738 -0.015 0.000 1.640 170 Q HN 0.736 nan 8.270 nan 0.000 0.667 171 G N -1.562 107.211 108.800 -0.045 0.000 2.184 171 G HA2 -0.064 3.911 3.960 0.025 0.000 0.206 171 G HA3 -0.064 3.911 3.960 0.025 0.000 0.206 171 G C 0.229 175.106 174.900 -0.037 0.000 0.995 171 G CA 0.308 45.384 45.100 -0.040 0.000 0.651 171 G HN 1.095 nan 8.290 nan 0.000 0.511 172 A N -0.372 122.423 122.820 -0.042 0.000 2.279 172 A HA 0.859 5.194 4.320 0.025 0.000 0.303 172 A C -0.264 177.290 177.584 -0.051 0.000 1.108 172 A CA -0.305 51.715 52.037 -0.029 0.000 0.830 172 A CB 1.313 20.302 19.000 -0.020 0.000 1.106 172 A HN 1.342 nan 8.150 nan 0.000 0.493 173 L N 2.264 123.475 121.223 -0.020 0.000 2.318 173 L HA 0.518 4.873 4.340 0.025 0.000 0.277 173 L C -2.469 174.417 176.870 0.027 0.000 1.008 173 L CA -1.839 52.988 54.840 -0.022 0.000 0.846 173 L CB 1.191 43.248 42.059 -0.003 0.000 1.220 173 L HN 0.350 nan 8.230 nan 0.000 0.423 174 P HA 0.230 nan 4.420 nan 0.000 0.270 174 P C -2.463 174.968 177.300 0.220 0.000 1.242 174 P CA -0.720 62.420 63.100 0.067 0.000 0.768 174 P CB -0.032 31.538 31.700 -0.215 0.000 0.820 175 P HA 0.014 nan 4.420 nan 0.000 0.272 175 P C -0.331 177.107 177.300 0.230 0.000 1.240 175 P CA -0.084 63.135 63.100 0.198 0.000 0.791 175 P CB 0.910 32.695 31.700 0.142 0.000 0.978 176 D N 1.105 121.579 120.400 0.124 0.000 2.389 176 D HA 0.034 4.689 4.640 0.025 0.000 0.247 176 D C 0.852 177.154 176.300 0.004 0.000 1.128 176 D CA -0.077 53.971 54.000 0.080 0.000 0.884 176 D CB 0.712 41.528 40.800 0.027 0.000 1.194 176 D HN 0.273 nan 8.370 nan 0.000 0.441 177 L N 2.887 124.085 121.223 -0.041 0.000 2.592 177 L HA -0.015 4.340 4.340 0.025 0.000 0.227 177 L C 2.303 179.070 176.870 -0.171 0.000 1.127 177 L CA -0.176 54.589 54.840 -0.126 0.000 0.884 177 L CB -0.025 41.937 42.059 -0.161 0.000 1.065 177 L HN 0.303 nan 8.230 nan 0.000 0.457 178 S N 0.681 116.285 115.700 -0.161 0.000 2.383 178 S HA -0.108 4.377 4.470 0.025 0.000 0.229 178 S C 1.668 176.143 174.600 -0.209 0.000 1.030 178 S CA 1.394 59.469 58.200 -0.209 0.000 1.002 178 S CB -0.022 63.074 63.200 -0.173 0.000 0.829 178 S HN 0.414 nan 8.310 nan 0.000 0.467 179 L N -0.367 120.765 121.223 -0.153 0.000 2.858 179 L HA 0.341 4.696 4.340 0.025 0.000 0.251 179 L C 1.428 178.232 176.870 -0.110 0.000 1.149 179 L CA -0.112 54.645 54.840 -0.138 0.000 0.955 179 L CB -0.004 41.987 42.059 -0.112 0.000 1.289 179 L HN 0.124 nan 8.230 nan 0.000 0.542 180 I N 0.332 120.843 120.570 -0.098 0.000 2.227 180 I HA -0.345 3.840 4.170 0.025 0.000 0.250 180 I C 2.246 178.340 176.117 -0.039 0.000 1.087 180 I CA 1.693 62.961 61.300 -0.055 0.000 1.352 180 I CB -0.067 37.901 38.000 -0.053 0.000 1.043 180 I HN 0.018 nan 8.210 nan 0.000 0.425 181 V N -0.168 119.700 119.914 -0.077 0.000 2.515 181 V HA -0.250 3.885 4.120 0.025 0.000 0.250 181 V C 2.308 178.362 176.094 -0.068 0.000 1.058 181 V CA 1.749 64.009 62.300 -0.067 0.000 1.064 181 V CB -0.646 31.105 31.823 -0.119 0.000 0.675 181 V HN 0.404 nan 8.190 nan 0.000 0.461 182 K N -0.206 120.142 120.400 -0.087 0.000 2.356 182 K HA 0.236 4.571 4.320 0.025 0.000 0.195 182 K C 1.621 178.157 176.600 -0.106 0.000 1.037 182 K CA 0.735 56.966 56.287 -0.094 0.000 1.014 182 K CB 0.186 32.629 32.500 -0.095 0.000 0.815 182 K HN 0.406 nan 8.250 nan 0.000 0.507 183 A N 1.611 124.378 122.820 -0.088 0.000 2.370 183 A HA 0.115 4.450 4.320 0.025 0.000 0.238 183 A C -0.060 177.467 177.584 -0.094 0.000 1.289 183 A CA -0.015 51.969 52.037 -0.088 0.000 0.885 183 A CB 0.116 19.081 19.000 -0.058 0.000 0.961 183 A HN -0.016 nan 8.150 nan 0.000 0.499 184 R N -0.105 120.325 120.500 -0.116 0.000 2.548 184 R HA 0.266 4.621 4.340 0.025 0.000 0.280 184 R C -1.592 174.608 176.300 -0.166 0.000 1.061 184 R CA -0.639 55.374 56.100 -0.145 0.000 0.915 184 R CB 0.500 30.739 30.300 -0.101 0.000 1.210 184 R HN 0.469 nan 8.270 nan 0.000 0.442 185 H N -0.034 118.937 119.070 -0.165 0.000 2.928 185 H HA 0.254 4.825 4.556 0.025 0.000 0.338 185 H C 1.532 176.801 175.328 -0.098 0.000 1.047 185 H CA 2.355 58.337 56.048 -0.110 0.000 1.435 185 H CB 0.638 30.335 29.762 -0.109 0.000 1.428 185 H HN 0.943 nan 8.280 nan 0.000 0.590 186 G N 1.230 110.088 108.800 0.096 0.000 2.279 186 G HA2 -0.198 3.777 3.960 0.025 0.000 0.223 186 G HA3 -0.198 3.777 3.960 0.025 0.000 0.223 186 G C 1.081 176.055 174.900 0.124 0.000 1.015 186 G CA 0.348 45.519 45.100 0.119 0.000 0.621 186 G HN 1.325 nan 8.290 nan 0.000 0.506 187 G N -0.372 108.480 108.800 0.086 0.000 2.651 187 G HA2 -0.378 3.597 3.960 0.025 0.000 0.315 187 G HA3 -0.378 3.597 3.960 0.025 0.000 0.315 187 G C 1.587 176.518 174.900 0.052 0.000 1.258 187 G CA 2.243 47.367 45.100 0.040 0.000 1.002 187 G HN 1.469 nan 8.290 nan 0.000 0.551 188 C N 0.245 119.480 119.300 -0.108 0.000 2.413 188 C HA -0.002 4.472 4.460 0.025 0.000 0.276 188 C C 2.619 177.704 174.990 0.157 0.000 1.236 188 C CA 1.667 60.530 59.018 -0.258 0.000 1.735 188 C CB -1.417 25.667 27.740 -1.093 0.000 2.031 188 C HN 0.668 nan 8.230 nan 0.000 0.474 189 D N -0.705 119.869 120.400 0.291 0.000 2.158 189 D HA -0.162 4.493 4.640 0.025 0.000 0.197 189 D C 1.675 178.173 176.300 0.330 0.000 0.995 189 D CA 1.475 55.751 54.000 0.460 0.000 0.846 189 D CB -0.476 40.496 40.800 0.287 0.000 0.941 189 D HN 0.681 nan 8.370 nan 0.000 0.456 190 Y N 1.459 121.838 120.300 0.131 0.000 2.153 190 Y HA -0.154 4.411 4.550 0.024 0.000 0.289 190 Y C 2.158 178.111 175.900 0.090 0.000 1.127 190 Y CA 1.057 59.204 58.100 0.078 0.000 1.131 190 Y CB -0.324 38.177 38.460 0.068 0.000 0.995 190 Y HN -0.167 nan 8.280 nan 0.000 0.505 191 I N -0.005 120.515 120.570 -0.083 0.000 2.163 191 I HA -0.327 3.858 4.170 0.025 0.000 0.243 191 I C 2.439 178.511 176.117 -0.075 0.000 1.085 191 I CA 1.714 62.924 61.300 -0.150 0.000 1.347 191 I CB -1.776 36.233 38.000 0.016 0.000 1.044 191 I HN 0.329 nan 8.210 nan 0.000 0.408 192 F N 1.911 121.859 119.950 -0.003 0.000 2.075 192 F HA -0.235 4.307 4.527 0.025 0.000 0.297 192 F C 2.798 178.525 175.800 -0.122 0.000 1.113 192 F CA 2.045 60.061 58.000 0.027 0.000 1.218 192 F CB -0.271 38.852 39.000 0.206 0.000 0.984 192 F HN -0.049 nan 8.300 nan 0.000 0.472 193 S N 0.756 116.463 115.700 0.011 0.000 2.383 193 S HA -0.215 4.270 4.470 0.025 0.000 0.229 193 S C 1.881 176.119 174.600 -0.604 0.000 1.030 193 S CA 1.460 59.419 58.200 -0.402 0.000 1.002 193 S CB -0.705 62.083 63.200 -0.688 0.000 0.829 193 S HN 0.442 nan 8.310 nan 0.000 0.467 194 L N 1.529 122.451 121.223 -0.502 0.000 2.027 194 L HA 0.014 4.369 4.340 0.025 0.000 0.206 194 L C 1.991 178.718 176.870 -0.238 0.000 1.074 194 L CA 1.535 56.156 54.840 -0.365 0.000 0.745 194 L CB -0.399 41.368 42.059 -0.486 0.000 0.898 194 L HN 0.265 nan 8.230 nan 0.000 0.433 195 L N -0.853 120.237 121.223 -0.222 0.000 2.083 195 L HA -0.157 4.198 4.340 0.025 0.000 0.209 195 L C 1.976 178.768 176.870 -0.131 0.000 1.083 195 L CA 1.732 56.498 54.840 -0.122 0.000 0.752 195 L CB -0.880 41.065 42.059 -0.189 0.000 0.899 195 L HN 0.521 nan 8.230 nan 0.000 0.433 196 T N -4.474 109.892 114.554 -0.313 0.000 3.145 196 T HA 0.178 4.543 4.350 0.025 0.000 0.255 196 T C 1.140 175.803 174.700 -0.061 0.000 1.039 196 T CA 0.289 62.236 62.100 -0.255 0.000 0.928 196 T CB 0.363 68.922 68.868 -0.514 0.000 1.029 196 T HN 0.256 nan 8.240 nan 0.000 0.554 197 G N 0.176 108.977 108.800 0.002 0.000 3.690 197 G HA2 0.313 4.288 3.960 0.025 0.000 0.283 197 G HA3 0.313 4.288 3.960 0.025 0.000 0.283 197 G C -0.556 174.410 174.900 0.111 0.000 1.057 197 G CA -0.558 44.640 45.100 0.164 0.000 0.821 197 G HN 0.507 nan 8.290 nan 0.000 0.526 198 Y N 1.701 122.038 120.300 0.062 0.000 2.436 198 Y HA 0.349 4.914 4.550 0.025 0.000 0.343 198 Y C -1.781 174.178 175.900 0.099 0.000 1.008 198 Y CA -1.767 56.377 58.100 0.072 0.000 1.241 198 Y CB 1.177 39.646 38.460 0.014 0.000 1.153 198 Y HN 0.071 nan 8.280 nan 0.000 0.521 199 P HA 0.138 nan 4.420 nan 0.000 0.281 199 P C 0.192 177.602 177.300 0.184 0.000 1.249 199 P CA -0.470 62.748 63.100 0.197 0.000 0.810 199 P CB 1.102 32.909 31.700 0.179 0.000 1.008 200 D N 0.534 121.013 120.400 0.132 0.000 2.182 200 D HA -0.107 4.548 4.640 0.025 0.000 0.201 200 D C -0.058 176.297 176.300 0.091 0.000 0.986 200 D CA 1.506 55.571 54.000 0.108 0.000 0.847 200 D CB 0.490 41.337 40.800 0.080 0.000 0.942 200 D HN 0.551 nan 8.370 nan 0.000 0.467 201 E N 0.252 120.495 120.200 0.072 0.000 2.292 201 E HA 0.274 4.639 4.350 0.025 0.000 0.272 201 E C -2.418 174.178 176.600 -0.007 0.000 0.881 201 E CA -1.682 54.740 56.400 0.036 0.000 0.754 201 E CB 2.909 32.617 29.700 0.014 0.000 1.201 201 E HN -0.063 nan 8.360 nan 0.000 0.425 202 P HA 0.129 nan 4.420 nan 0.000 0.272 202 P C -2.406 174.717 177.300 -0.295 0.000 1.230 202 P CA -1.029 61.895 63.100 -0.294 0.000 0.788 202 P CB -0.237 31.306 31.700 -0.262 0.000 0.949 203 P HA 0.063 nan 4.420 nan 0.000 0.269 203 P C -0.313 176.882 177.300 -0.175 0.000 1.215 203 P CA -0.120 62.833 63.100 -0.245 0.000 0.780 203 P CB 0.271 31.819 31.700 -0.254 0.000 0.898 204 A N 1.426 124.185 122.820 -0.102 0.000 2.546 204 A HA 0.397 4.732 4.320 0.025 0.000 0.243 204 A C 1.487 179.033 177.584 -0.063 0.000 1.063 204 A CA 0.820 52.816 52.037 -0.069 0.000 0.757 204 A CB -1.345 17.629 19.000 -0.043 0.000 0.991 204 A HN 0.948 nan 8.150 nan 0.000 0.503 205 G N 1.106 109.875 108.800 -0.050 0.000 2.234 205 G HA2 -0.186 3.789 3.960 0.025 0.000 0.235 205 G HA3 -0.186 3.789 3.960 0.025 0.000 0.235 205 G C 0.263 175.142 174.900 -0.035 0.000 0.997 205 G CA -0.000 45.079 45.100 -0.036 0.000 0.623 205 G HN 1.466 nan 8.290 nan 0.000 0.514 206 V N 2.157 122.034 119.914 -0.062 0.000 2.439 206 V HA 0.524 4.659 4.120 0.025 0.000 0.271 206 V C 1.077 177.163 176.094 -0.015 0.000 1.040 206 V CA 0.438 62.711 62.300 -0.046 0.000 1.002 206 V CB 1.047 32.797 31.823 -0.122 0.000 1.000 206 V HN 1.144 nan 8.190 nan 0.000 0.477 207 A N 6.781 129.609 122.820 0.013 0.000 2.922 207 A HA 0.463 4.798 4.320 0.025 0.000 0.298 207 A C -0.285 177.325 177.584 0.044 0.000 1.588 207 A CA -0.340 51.711 52.037 0.022 0.000 1.288 207 A CB -0.420 18.592 19.000 0.020 0.000 1.130 207 A HN 0.711 nan 8.150 nan 0.000 0.557 208 L N 4.009 125.263 121.223 0.051 0.000 2.433 208 L HA 0.351 4.705 4.340 0.025 0.000 0.275 208 L C -1.961 174.947 176.870 0.063 0.000 1.128 208 L CA -1.343 53.545 54.840 0.080 0.000 0.875 208 L CB 0.171 42.288 42.059 0.098 0.000 1.171 208 L HN 0.394 nan 8.230 nan 0.000 0.463 209 P HA 0.130 nan 4.420 nan 0.000 0.268 209 P C -2.529 174.798 177.300 0.045 0.000 1.208 209 P CA -0.720 62.410 63.100 0.049 0.000 0.777 209 P CB -0.176 31.555 31.700 0.052 0.000 0.875 210 P HA 0.121 nan 4.420 nan 0.000 0.267 210 P C 0.905 178.221 177.300 0.027 0.000 1.205 210 P CA 1.025 64.141 63.100 0.028 0.000 0.765 210 P CB 0.252 31.964 31.700 0.020 0.000 0.828 211 G N 1.572 110.388 108.800 0.027 0.000 2.199 211 G HA2 -0.229 3.746 3.960 0.025 0.000 0.254 211 G HA3 -0.229 3.746 3.960 0.025 0.000 0.254 211 G C 0.528 175.446 174.900 0.029 0.000 0.982 211 G CA 0.113 45.226 45.100 0.022 0.000 0.632 211 G HN 0.574 nan 8.290 nan 0.000 0.529 212 S N 0.319 116.045 115.700 0.043 0.000 2.730 212 S HA 0.733 5.218 4.470 0.025 0.000 0.284 212 S C 0.102 174.751 174.600 0.082 0.000 1.153 212 S CA -0.610 57.623 58.200 0.054 0.000 0.995 212 S CB 1.125 64.364 63.200 0.065 0.000 1.058 212 S HN 0.474 nan 8.310 nan 0.000 0.552 213 N N -0.257 118.505 118.700 0.102 0.000 2.357 213 N HA 0.298 5.053 4.740 0.025 0.000 0.284 213 N C -1.847 173.775 175.510 0.187 0.000 1.236 213 N CA -0.442 52.712 53.050 0.174 0.000 0.774 213 N CB 1.979 40.610 38.487 0.240 0.000 1.534 213 N HN 0.591 nan 8.380 nan 0.000 0.478 214 Y N 1.124 121.494 120.300 0.117 0.000 2.342 214 Y HA 0.402 4.967 4.550 0.025 0.000 0.334 214 Y C -0.673 175.224 175.900 -0.005 0.000 1.067 214 Y CA -0.323 57.815 58.100 0.063 0.000 1.128 214 Y CB 0.962 39.456 38.460 0.057 0.000 1.200 214 Y HN 0.452 nan 8.280 nan 0.000 0.464 215 N N 7.203 125.448 118.700 -0.758 0.000 2.455 215 N HA 0.239 4.994 4.740 0.025 0.000 0.285 215 N C -2.617 172.466 175.510 -0.712 0.000 1.080 215 N CA -1.767 50.924 53.050 -0.599 0.000 0.932 215 N CB 2.804 40.925 38.487 -0.611 0.000 1.610 215 N HN 0.374 nan 8.380 nan 0.000 0.493 216 P HA -0.042 nan 4.420 nan 0.000 0.222 216 P C 0.804 177.918 177.300 -0.310 0.000 1.153 216 P CA 1.044 63.903 63.100 -0.401 0.000 0.798 216 P CB 0.254 31.774 31.700 -0.300 0.000 0.796 217 Y N -1.288 118.999 120.300 -0.022 0.000 2.439 217 Y HA 0.056 4.621 4.550 0.025 0.000 0.292 217 Y C 1.492 177.529 175.900 0.228 0.000 1.130 217 Y CA 0.005 58.167 58.100 0.104 0.000 1.254 217 Y CB -0.747 37.762 38.460 0.081 0.000 1.000 217 Y HN -0.137 nan 8.280 nan 0.000 0.554 218 F N 2.682 122.694 119.950 0.105 0.000 2.412 218 F HA 0.357 4.899 4.527 0.025 0.000 0.348 218 F C -2.412 173.403 175.800 0.025 0.000 1.102 218 F CA -3.774 54.292 58.000 0.110 0.000 1.196 218 F CB 0.635 39.640 39.000 0.007 0.000 1.144 218 F HN -0.251 nan 8.300 nan 0.000 0.541 219 P HA 0.185 nan 4.420 nan 0.000 0.263 219 P C 0.312 177.463 177.300 -0.249 0.000 1.195 219 P CA 1.353 64.242 63.100 -0.352 0.000 0.762 219 P CB 0.576 32.015 31.700 -0.435 0.000 0.799 220 G N 3.124 111.876 108.800 -0.079 0.000 2.205 220 G HA2 -0.217 3.758 3.960 0.025 0.000 0.261 220 G HA3 -0.217 3.758 3.960 0.025 0.000 0.261 220 G C 1.087 176.034 174.900 0.078 0.000 0.980 220 G CA 0.379 45.485 45.100 0.009 0.000 0.632 220 G HN 0.961 nan 8.290 nan 0.000 0.533 221 G N -0.862 107.965 108.800 0.045 0.000 2.451 221 G HA2 -0.153 3.822 3.960 0.025 0.000 0.253 221 G HA3 -0.153 3.822 3.960 0.025 0.000 0.253 221 G C 0.818 175.681 174.900 -0.062 0.000 1.033 221 G CA 1.706 46.720 45.100 -0.143 0.000 0.633 221 G HN 2.251 nan 8.290 nan 0.000 0.537 222 S N 0.635 116.427 115.700 0.153 0.000 2.399 222 S HA 0.664 5.148 4.470 0.025 0.000 0.301 222 S C 0.008 174.658 174.600 0.083 0.000 1.093 222 S CA -0.471 57.809 58.200 0.133 0.000 1.077 222 S CB 0.158 63.445 63.200 0.145 0.000 0.980 222 S HN 0.672 nan 8.310 nan 0.000 0.494 223 I N 4.452 124.941 120.570 -0.134 0.000 2.562 223 I HA 0.599 4.784 4.170 0.025 0.000 0.301 223 I C 0.781 176.796 176.117 -0.171 0.000 1.003 223 I CA -0.681 60.354 61.300 -0.442 0.000 1.127 223 I CB 1.738 39.266 38.000 -0.787 0.000 1.304 223 I HN 0.678 nan 8.210 nan 0.000 0.446 224 A N 7.397 130.121 122.820 -0.160 0.000 2.251 224 A HA 0.180 4.515 4.320 0.025 0.000 0.209 224 A C 0.628 178.190 177.584 -0.037 0.000 1.187 224 A CA 0.103 52.106 52.037 -0.057 0.000 0.823 224 A CB -0.240 18.739 19.000 -0.035 0.000 0.846 224 A HN 0.718 nan 8.150 nan 0.000 0.486 225 M N 0.654 120.233 119.600 -0.035 0.000 2.205 225 M HA 0.645 5.140 4.480 0.025 0.000 0.344 225 M C -0.152 176.178 176.300 0.050 0.000 1.085 225 M CA -0.486 54.822 55.300 0.013 0.000 1.001 225 M CB 1.377 34.006 32.600 0.049 0.000 1.626 225 M HN 0.209 nan 8.290 nan 0.000 0.442 226 A N 4.615 127.396 122.820 -0.065 0.000 2.259 226 A HA 0.493 4.828 4.320 0.025 0.000 0.278 226 A C -0.249 176.969 177.584 -0.610 0.000 1.107 226 A CA -0.674 51.229 52.037 -0.222 0.000 0.828 226 A CB 0.461 19.390 19.000 -0.118 0.000 1.111 226 A HN 0.945 nan 8.150 nan 0.000 0.498 227 R N -0.386 119.526 120.500 -0.980 0.000 2.489 227 R HA 0.270 4.625 4.340 0.025 0.000 0.287 227 R C 0.435 176.360 176.300 -0.626 0.000 1.053 227 R CA 0.648 56.085 56.100 -1.105 0.000 1.036 227 R CB 0.405 30.180 30.300 -0.875 0.000 0.966 227 R HN 0.785 nan 8.270 nan 0.000 0.432 228 V N 2.698 122.265 119.914 -0.579 0.000 3.548 228 V HA 0.282 4.417 4.120 0.025 0.000 0.279 228 V C 0.191 175.969 176.094 -0.527 0.000 1.446 228 V CA -0.165 61.898 62.300 -0.394 0.000 1.023 228 V CB 0.162 31.885 31.823 -0.166 0.000 0.820 228 V HN 0.479 nan 8.190 nan 0.000 0.438 229 L N 1.804 122.615 121.223 -0.688 0.000 2.275 229 L HA 0.663 5.018 4.340 0.025 0.000 0.288 229 L C -0.982 175.419 176.870 -0.782 0.000 1.046 229 L CA -0.175 54.355 54.840 -0.516 0.000 0.805 229 L CB 1.208 43.087 42.059 -0.299 0.000 1.193 229 L HN 0.159 nan 8.230 nan 0.000 0.426 230 F N -0.147 119.758 119.950 -0.076 0.000 2.588 230 F HA 0.277 4.818 4.527 0.024 0.000 0.310 230 F C 0.124 175.885 175.800 -0.065 0.000 1.082 230 F CA -1.124 56.836 58.000 -0.065 0.000 0.929 230 F CB 1.592 40.554 39.000 -0.064 0.000 1.254 230 F HN 0.433 nan 8.300 nan 0.000 0.455 231 D N 1.923 122.404 120.400 0.135 0.000 2.525 231 D HA 0.029 4.683 4.640 0.025 0.000 0.235 231 D C -0.294 176.020 176.300 0.023 0.000 1.137 231 D CA 1.146 55.175 54.000 0.049 0.000 0.868 231 D CB 0.166 40.992 40.800 0.043 0.000 1.180 231 D HN 0.462 nan 8.370 nan 0.000 0.465 232 D N 1.239 121.624 120.400 -0.025 0.000 2.837 232 D HA -0.229 4.426 4.640 0.025 0.000 0.230 232 D C 1.011 177.279 176.300 -0.053 0.000 1.152 232 D CA 0.583 54.551 54.000 -0.052 0.000 0.736 232 D CB -0.839 39.944 40.800 -0.030 0.000 1.084 232 D HN 0.643 nan 8.370 nan 0.000 0.429 233 M N -2.781 116.789 119.600 -0.051 0.000 2.561 233 M HA 0.191 4.686 4.480 0.025 0.000 0.238 233 M C 0.077 176.326 176.300 -0.085 0.000 1.131 233 M CA 0.373 55.652 55.300 -0.035 0.000 1.046 233 M CB 0.780 33.394 32.600 0.024 0.000 1.532 233 M HN -0.149 nan 8.290 nan 0.000 0.497 234 V N 1.006 120.825 119.914 -0.159 0.000 2.789 234 V HA 0.323 4.458 4.120 0.025 0.000 0.311 234 V C -1.032 174.919 176.094 -0.238 0.000 1.073 234 V CA -0.616 61.556 62.300 -0.214 0.000 0.921 234 V CB 2.252 33.874 31.823 -0.336 0.000 1.009 234 V HN 0.277 nan 8.190 nan 0.000 0.426 235 E N 3.123 123.243 120.200 -0.133 0.000 2.167 235 E HA 0.328 4.693 4.350 0.025 0.000 0.247 235 E C -1.033 175.586 176.600 0.030 0.000 0.961 235 E CA -0.433 55.932 56.400 -0.060 0.000 0.797 235 E CB 0.423 30.113 29.700 -0.016 0.000 1.182 235 E HN 0.656 nan 8.360 nan 0.000 0.437 236 Y N 2.284 122.591 120.300 0.011 0.000 2.802 236 Y HA -0.141 4.424 4.550 0.024 0.000 0.333 236 Y C 1.737 177.645 175.900 0.012 0.000 1.244 236 Y CA 0.044 58.152 58.100 0.013 0.000 1.558 236 Y CB 0.603 39.070 38.460 0.013 0.000 1.233 236 Y HN 0.646 nan 8.280 nan 0.000 0.547 237 E N 2.612 122.933 120.200 0.201 0.000 2.209 237 E HA -0.265 4.100 4.350 0.025 0.000 0.196 237 E C 1.188 177.826 176.600 0.064 0.000 0.993 237 E CA 1.462 57.924 56.400 0.103 0.000 0.819 237 E CB 0.068 29.818 29.700 0.084 0.000 0.745 237 E HN 0.852 nan 8.360 nan 0.000 0.477 238 D N -1.559 118.870 120.400 0.049 0.000 2.339 238 D HA 0.018 4.673 4.640 0.025 0.000 0.217 238 D C 1.283 177.603 176.300 0.033 0.000 1.050 238 D CA 0.860 54.866 54.000 0.010 0.000 0.856 238 D CB 0.523 41.294 40.800 -0.048 0.000 0.922 238 D HN 0.328 nan 8.370 nan 0.000 0.518 239 G N 0.246 109.093 108.800 0.078 0.000 2.268 239 G HA2 -0.285 3.690 3.960 0.025 0.000 0.240 239 G HA3 -0.285 3.690 3.960 0.025 0.000 0.240 239 G C 0.569 175.532 174.900 0.105 0.000 1.010 239 G CA 0.301 45.448 45.100 0.078 0.000 0.618 239 G HN 0.455 nan 8.290 nan 0.000 0.516 240 T N 3.778 118.406 114.554 0.123 0.000 2.933 240 T HA 0.394 4.759 4.350 0.025 0.000 0.306 240 T C -2.082 172.763 174.700 0.242 0.000 1.045 240 T CA 0.337 62.529 62.100 0.154 0.000 1.143 240 T CB 0.958 69.878 68.868 0.087 0.000 1.003 240 T HN 0.193 nan 8.240 nan 0.000 0.540 241 P HA 0.253 nan 4.420 nan 0.000 0.265 241 P C -0.605 176.771 177.300 0.126 0.000 1.222 241 P CA -0.244 62.921 63.100 0.107 0.000 0.767 241 P CB 0.246 31.989 31.700 0.071 0.000 0.801 242 A N 3.388 126.218 122.820 0.016 0.000 3.077 242 A HA 0.249 4.584 4.320 0.025 0.000 0.255 242 A C 0.909 178.455 177.584 -0.062 0.000 1.728 242 A CA -0.159 51.799 52.037 -0.131 0.000 1.383 242 A CB -1.233 17.488 19.000 -0.464 0.000 1.097 242 A HN 0.527 nan 8.150 nan 0.000 0.634 243 T N -2.233 112.331 114.554 0.016 0.000 2.868 243 T HA 0.250 4.614 4.350 0.025 0.000 0.292 243 T C 1.566 176.267 174.700 0.001 0.000 1.028 243 T CA 0.323 62.431 62.100 0.014 0.000 1.059 243 T CB 0.905 69.793 68.868 0.033 0.000 0.991 243 T HN 0.793 nan 8.240 nan 0.000 0.531 244 T N -0.729 113.814 114.554 -0.017 0.000 2.759 244 T HA -0.197 4.168 4.350 0.025 0.000 0.269 244 T C 2.132 176.793 174.700 -0.066 0.000 1.042 244 T CA 1.779 63.842 62.100 -0.061 0.000 1.140 244 T CB -1.115 67.697 68.868 -0.095 0.000 0.864 244 T HN 0.819 nan 8.240 nan 0.000 0.455 245 S N 0.791 116.475 115.700 -0.026 0.000 2.387 245 S HA -0.112 4.373 4.470 0.025 0.000 0.226 245 S C 2.260 176.940 174.600 0.134 0.000 1.026 245 S CA 1.094 59.305 58.200 0.018 0.000 0.972 245 S CB -0.649 62.601 63.200 0.082 0.000 0.814 245 S HN 0.577 nan 8.310 nan 0.000 0.477 246 Q N 1.281 121.147 119.800 0.110 0.000 2.119 246 Q HA 0.093 4.448 4.340 0.025 0.000 0.201 246 Q C 2.087 178.218 176.000 0.217 0.000 0.972 246 Q CA 1.755 57.652 55.803 0.157 0.000 0.847 246 Q CB -0.552 28.293 28.738 0.177 0.000 0.903 246 Q HN 0.684 nan 8.270 nan 0.000 0.433 247 M N -0.829 118.876 119.600 0.175 0.000 2.156 247 M HA -0.040 4.455 4.480 0.025 0.000 0.264 247 M C 2.173 178.569 176.300 0.159 0.000 1.067 247 M CA 1.304 56.718 55.300 0.190 0.000 1.131 247 M CB -0.311 32.319 32.600 0.049 0.000 1.368 247 M HN 0.340 nan 8.290 nan 0.000 0.416 248 A N 0.473 123.344 122.820 0.084 0.000 1.877 248 A HA -0.187 4.148 4.320 0.025 0.000 0.216 248 A C 2.230 180.028 177.584 0.356 0.000 1.186 248 A CA 1.658 53.734 52.037 0.066 0.000 0.620 248 A CB -0.668 18.136 19.000 -0.327 0.000 0.822 248 A HN 0.315 nan 8.150 nan 0.000 0.443 249 K N -0.181 120.499 120.400 0.467 0.000 2.152 249 K HA -0.207 4.128 4.320 0.025 0.000 0.206 249 K C 1.099 177.922 176.600 0.370 0.000 1.048 249 K CA 1.946 58.486 56.287 0.421 0.000 0.933 249 K CB -0.355 32.229 32.500 0.140 0.000 0.721 249 K HN 0.452 nan 8.250 nan 0.000 0.447 250 D N 0.141 120.703 120.400 0.271 0.000 2.106 250 D HA -0.117 4.538 4.640 0.025 0.000 0.203 250 D C 2.049 178.491 176.300 0.236 0.000 0.977 250 D CA 1.640 55.768 54.000 0.212 0.000 0.844 250 D CB -0.428 40.468 40.800 0.160 0.000 1.002 250 D HN 0.135 nan 8.370 nan 0.000 0.461 251 V N 0.108 120.169 119.914 0.245 0.000 2.282 251 V HA -0.256 3.879 4.120 0.025 0.000 0.249 251 V C 2.329 178.575 176.094 0.253 0.000 1.057 251 V CA 2.114 64.584 62.300 0.284 0.000 1.032 251 V CB -1.621 30.342 31.823 0.232 0.000 0.645 251 V HN 0.064 nan 8.190 nan 0.000 0.447 252 T N 0.450 115.135 114.554 0.218 0.000 2.720 252 T HA -0.203 4.162 4.350 0.025 0.000 0.268 252 T C 1.967 176.659 174.700 -0.014 0.000 1.037 252 T CA 2.452 64.626 62.100 0.123 0.000 1.144 252 T CB -0.624 68.404 68.868 0.267 0.000 0.864 252 T HN 0.696 nan 8.240 nan 0.000 0.444 253 T N 1.715 116.315 114.554 0.077 0.000 2.746 253 T HA -0.056 4.309 4.350 0.025 0.000 0.267 253 T C 1.555 176.101 174.700 -0.257 0.000 1.039 253 T CA 1.105 63.136 62.100 -0.115 0.000 1.142 253 T CB -0.477 68.419 68.868 0.048 0.000 0.866 253 T HN 0.444 nan 8.240 nan 0.000 0.444 254 F N 1.672 121.530 119.950 -0.154 0.000 2.186 254 F HA 0.090 4.631 4.527 0.023 0.000 0.299 254 F C 1.768 177.543 175.800 -0.041 0.000 1.090 254 F CA 0.887 58.839 58.000 -0.079 0.000 1.307 254 F CB -0.492 38.526 39.000 0.031 0.000 1.019 254 F HN 0.050 nan 8.300 nan 0.000 0.489 255 L N 0.071 121.104 121.223 -0.317 0.000 2.217 255 L HA -0.164 4.191 4.340 0.025 0.000 0.211 255 L C 2.222 178.863 176.870 -0.381 0.000 1.107 255 L CA 1.435 56.026 54.840 -0.415 0.000 0.783 255 L CB -0.860 41.081 42.059 -0.196 0.000 0.919 255 L HN 0.319 nan 8.230 nan 0.000 0.442 256 N N -0.412 118.063 118.700 -0.374 0.000 2.171 256 N HA -0.245 4.510 4.740 0.025 0.000 0.184 256 N C 1.912 177.203 175.510 -0.364 0.000 1.021 256 N CA 0.955 53.793 53.050 -0.354 0.000 0.854 256 N CB -0.116 38.111 38.487 -0.434 0.000 0.994 256 N HN 0.338 nan 8.380 nan 0.000 0.426 257 W N 1.389 122.230 121.300 -0.766 0.000 2.363 257 W HA -0.132 4.542 4.660 0.024 0.000 0.296 257 W C 2.098 178.433 176.519 -0.308 0.000 1.212 257 W CA 0.720 57.740 57.345 -0.541 0.000 1.260 257 W CB -0.637 28.417 29.460 -0.678 0.000 1.131 257 W HN 0.094 nan 8.180 nan 0.000 0.530 258 C N 0.743 119.614 119.300 -0.716 0.000 2.413 258 C HA -0.139 4.336 4.460 0.025 0.000 0.276 258 C C 3.059 177.667 174.990 -0.637 0.000 1.248 258 C CA 1.850 60.355 59.018 -0.855 0.000 1.742 258 C CB -1.721 25.612 27.740 -0.678 0.000 2.017 258 C HN 0.513 nan 8.230 nan 0.000 0.481 259 A N -0.179 122.373 122.820 -0.446 0.000 1.970 259 A HA -0.031 4.304 4.320 0.025 0.000 0.216 259 A C 1.206 178.639 177.584 -0.252 0.000 1.170 259 A CA 0.969 52.827 52.037 -0.299 0.000 0.645 259 A CB -0.204 18.666 19.000 -0.218 0.000 0.816 259 A HN 0.740 nan 8.150 nan 0.000 0.447 260 E N -0.204 119.856 120.200 -0.234 0.000 3.786 260 E HA 0.127 4.492 4.350 0.025 0.000 0.215 260 E C -2.125 174.405 176.600 -0.116 0.000 1.188 260 E CA -1.672 54.661 56.400 -0.112 0.000 1.248 260 E CB 0.840 30.556 29.700 0.027 0.000 1.260 260 E HN 0.391 nan 8.360 nan 0.000 0.426 261 P HA -0.235 nan 4.420 nan 0.000 0.221 261 P C 1.203 178.529 177.300 0.044 0.000 1.145 261 P CA 1.263 64.144 63.100 -0.364 0.000 0.795 261 P CB 0.335 31.736 31.700 -0.499 0.000 0.775 262 E N -0.149 120.060 120.200 0.014 0.000 2.481 262 E HA -0.195 4.170 4.350 0.025 0.000 0.195 262 E C 1.824 178.451 176.600 0.045 0.000 1.047 262 E CA 0.328 56.754 56.400 0.042 0.000 0.867 262 E CB -1.380 28.317 29.700 -0.005 0.000 0.858 262 E HN 0.368 nan 8.360 nan 0.000 0.513 263 H N 2.441 121.473 119.070 -0.063 0.000 2.275 263 H HA -0.229 4.342 4.556 0.025 0.000 0.287 263 H C 0.909 176.132 175.328 -0.175 0.000 1.097 263 H CA 2.833 58.757 56.048 -0.207 0.000 1.169 263 H CB -0.026 29.399 29.762 -0.561 0.000 1.349 263 H HN 0.190 nan 8.280 nan 0.000 0.501 264 D N 0.033 120.396 120.400 -0.062 0.000 2.104 264 D HA -0.154 4.501 4.640 0.025 0.000 0.194 264 D C 2.291 178.561 176.300 -0.051 0.000 0.994 264 D CA 1.533 55.510 54.000 -0.038 0.000 0.830 264 D CB -0.514 40.395 40.800 0.182 0.000 0.959 264 D HN 0.479 nan 8.370 nan 0.000 0.452 265 E N 1.095 121.296 120.200 0.003 0.000 2.072 265 E HA -0.171 4.194 4.350 0.025 0.000 0.191 265 E C 2.064 178.639 176.600 -0.041 0.000 0.985 265 E CA 1.104 57.504 56.400 0.000 0.000 0.801 265 E CB -0.135 29.583 29.700 0.031 0.000 0.750 265 E HN 0.190 nan 8.360 nan 0.000 0.452 266 R N 0.455 120.911 120.500 -0.074 0.000 2.091 266 R HA -0.147 4.208 4.340 0.025 0.000 0.238 266 R C 2.034 178.269 176.300 -0.108 0.000 1.136 266 R CA 1.907 57.954 56.100 -0.090 0.000 0.959 266 R CB -0.112 30.123 30.300 -0.108 0.000 0.856 266 R HN 0.054 nan 8.270 nan 0.000 0.437 267 K N -0.176 120.122 120.400 -0.171 0.000 2.217 267 K HA -0.114 4.221 4.320 0.025 0.000 0.202 267 K C 2.256 178.829 176.600 -0.046 0.000 1.051 267 K CA 0.949 57.152 56.287 -0.141 0.000 0.952 267 K CB -0.090 32.277 32.500 -0.223 0.000 0.736 267 K HN 0.220 nan 8.250 nan 0.000 0.453 268 R N 1.231 121.711 120.500 -0.034 0.000 2.062 268 R HA -0.021 4.333 4.340 0.025 0.000 0.229 268 R C 2.253 178.555 176.300 0.003 0.000 1.128 268 R CA 0.882 56.984 56.100 0.002 0.000 0.960 268 R CB -0.155 30.147 30.300 0.003 0.000 0.855 268 R HN 0.110 nan 8.270 nan 0.000 0.432 269 L N -0.262 120.955 121.223 -0.010 0.000 2.127 269 L HA -0.109 4.246 4.340 0.025 0.000 0.211 269 L C 2.515 179.382 176.870 -0.005 0.000 1.089 269 L CA 1.387 56.223 54.840 -0.007 0.000 0.757 269 L CB -0.787 41.265 42.059 -0.013 0.000 0.899 269 L HN 0.456 nan 8.230 nan 0.000 0.434 270 G N 0.297 109.090 108.800 -0.013 0.000 2.418 270 G HA2 -0.281 3.694 3.960 0.025 0.000 0.217 270 G HA3 -0.281 3.694 3.960 0.025 0.000 0.217 270 G C 1.573 176.484 174.900 0.019 0.000 1.158 270 G CA 0.613 45.707 45.100 -0.010 0.000 0.771 270 G HN 0.223 nan 8.290 nan 0.000 0.545 271 L N 0.647 121.897 121.223 0.045 0.000 2.083 271 L HA 0.050 4.405 4.340 0.025 0.000 0.209 271 L C 2.688 179.588 176.870 0.050 0.000 1.083 271 L CA 1.889 56.780 54.840 0.084 0.000 0.752 271 L CB -0.460 41.669 42.059 0.116 0.000 0.899 271 L HN 0.168 nan 8.230 nan 0.000 0.433 272 K N -1.371 119.047 120.400 0.029 0.000 2.001 272 K HA -0.102 4.233 4.320 0.025 0.000 0.208 272 K C 1.893 178.504 176.600 0.018 0.000 1.048 272 K CA 1.847 58.145 56.287 0.018 0.000 0.932 272 K CB -0.567 31.939 32.500 0.010 0.000 0.715 272 K HN 0.336 nan 8.250 nan 0.000 0.437 273 T N 1.382 115.944 114.554 0.014 0.000 2.684 273 T HA -0.127 4.238 4.350 0.025 0.000 0.267 273 T C 2.057 176.766 174.700 0.016 0.000 1.036 273 T CA 1.351 63.457 62.100 0.010 0.000 1.148 273 T CB -0.254 68.615 68.868 0.002 0.000 0.863 273 T HN -0.050 nan 8.240 nan 0.000 0.436 274 V N 0.940 120.866 119.914 0.021 0.000 2.515 274 V HA -0.056 4.079 4.120 0.025 0.000 0.250 274 V C 2.305 178.423 176.094 0.039 0.000 1.058 274 V CA 1.144 63.460 62.300 0.027 0.000 1.064 274 V CB -0.539 31.303 31.823 0.031 0.000 0.675 274 V HN 0.485 nan 8.190 nan 0.000 0.461 275 I N -0.571 120.023 120.570 0.040 0.000 2.286 275 I HA -0.197 3.987 4.170 0.025 0.000 0.245 275 I C 2.216 178.354 176.117 0.035 0.000 1.104 275 I CA 1.596 62.919 61.300 0.039 0.000 1.397 275 I CB -0.168 37.850 38.000 0.030 0.000 1.072 275 I HN 0.227 nan 8.210 nan 0.000 0.417 276 I N 0.479 121.066 120.570 0.028 0.000 2.142 276 I HA -0.303 3.882 4.170 0.025 0.000 0.240 276 I C 2.425 178.566 176.117 0.040 0.000 1.078 276 I CA 1.505 62.821 61.300 0.027 0.000 1.343 276 I CB -0.268 37.743 38.000 0.019 0.000 1.046 276 I HN 0.162 nan 8.210 nan 0.000 0.405 277 L N -0.230 121.017 121.223 0.041 0.000 2.083 277 L HA -0.208 4.147 4.340 0.025 0.000 0.209 277 L C 2.669 179.596 176.870 0.094 0.000 1.083 277 L CA 1.096 55.968 54.840 0.054 0.000 0.752 277 L CB -0.498 41.577 42.059 0.027 0.000 0.899 277 L HN 0.185 nan 8.230 nan 0.000 0.433 278 S N -0.739 115.014 115.700 0.088 0.000 2.356 278 S HA -0.172 4.312 4.470 0.025 0.000 0.223 278 S C 2.211 176.897 174.600 0.144 0.000 1.032 278 S CA 1.596 59.876 58.200 0.134 0.000 1.005 278 S CB -0.113 63.145 63.200 0.098 0.000 0.867 278 S HN 0.371 nan 8.310 nan 0.000 0.449 279 S N 1.571 117.322 115.700 0.084 0.000 2.359 279 S HA -0.040 4.445 4.470 0.025 0.000 0.224 279 S C 1.771 176.405 174.600 0.056 0.000 1.035 279 S CA 0.843 59.075 58.200 0.053 0.000 1.018 279 S CB -0.438 62.778 63.200 0.026 0.000 0.876 279 S HN 0.193 nan 8.310 nan 0.000 0.448 280 L N 0.607 121.874 121.223 0.074 0.000 2.042 280 L HA -0.077 4.278 4.340 0.025 0.000 0.210 280 L C 2.097 179.039 176.870 0.120 0.000 1.076 280 L CA 1.689 56.576 54.840 0.078 0.000 0.749 280 L CB -1.447 40.659 42.059 0.078 0.000 0.893 280 L HN 0.386 nan 8.230 nan 0.000 0.432 281 Y N -0.177 120.139 120.300 0.027 0.000 2.145 281 Y HA -0.235 4.330 4.550 0.025 0.000 0.286 281 Y C 2.396 178.323 175.900 0.046 0.000 1.145 281 Y CA 1.562 59.682 58.100 0.032 0.000 1.148 281 Y CB -0.462 38.012 38.460 0.024 0.000 0.981 281 Y HN 0.106 nan 8.280 nan 0.000 0.507 282 L N -0.991 120.141 121.223 -0.153 0.000 2.017 282 L HA -0.243 4.112 4.340 0.025 0.000 0.208 282 L C 2.406 179.224 176.870 -0.086 0.000 1.073 282 L CA 0.938 55.653 54.840 -0.208 0.000 0.745 282 L CB -0.795 41.230 42.059 -0.056 0.000 0.894 282 L HN 0.242 nan 8.230 nan 0.000 0.432 283 L N 0.035 121.243 121.223 -0.024 0.000 2.042 283 L HA -0.225 4.130 4.340 0.025 0.000 0.210 283 L C 2.949 179.857 176.870 0.063 0.000 1.076 283 L CA 2.174 57.018 54.840 0.007 0.000 0.749 283 L CB -0.979 41.069 42.059 -0.018 0.000 0.893 283 L HN 0.421 nan 8.230 nan 0.000 0.432 284 S N -1.125 114.597 115.700 0.037 0.000 2.382 284 S HA -0.175 4.310 4.470 0.025 0.000 0.228 284 S C 2.097 176.740 174.600 0.071 0.000 1.027 284 S CA 1.230 59.472 58.200 0.069 0.000 0.991 284 S CB -0.794 62.452 63.200 0.077 0.000 0.823 284 S HN 0.413 nan 8.310 nan 0.000 0.469 285 I N -0.229 120.331 120.570 -0.016 0.000 2.179 285 I HA -0.150 4.035 4.170 0.025 0.000 0.242 285 I C 2.466 178.629 176.117 0.078 0.000 1.088 285 I CA 1.772 63.051 61.300 -0.035 0.000 1.357 285 I CB -0.376 37.527 38.000 -0.161 0.000 1.051 285 I HN 0.401 nan 8.210 nan 0.000 0.409 286 W N 0.910 122.182 121.300 -0.046 0.000 2.355 286 W HA -0.224 4.450 4.660 0.025 0.000 0.309 286 W C 2.509 179.067 176.519 0.066 0.000 1.206 286 W CA 1.492 58.839 57.345 0.003 0.000 1.284 286 W CB -0.182 29.265 29.460 -0.021 0.000 1.145 286 W HN -0.177 nan 8.180 nan 0.000 0.502 287 V N 1.261 121.485 119.914 0.517 0.000 2.332 287 V HA -0.344 3.791 4.120 0.025 0.000 0.248 287 V C 2.589 178.897 176.094 0.357 0.000 1.055 287 V CA 2.219 64.780 62.300 0.435 0.000 1.038 287 V CB -0.985 30.990 31.823 0.255 0.000 0.651 287 V HN 0.152 nan 8.190 nan 0.000 0.450 288 K N 0.718 121.266 120.400 0.247 0.000 2.026 288 K HA -0.205 4.129 4.320 0.025 0.000 0.208 288 K C 2.184 178.925 176.600 0.236 0.000 1.048 288 K CA 1.733 58.161 56.287 0.235 0.000 0.929 288 K CB -0.230 32.331 32.500 0.102 0.000 0.713 288 K HN 0.420 nan 8.250 nan 0.000 0.439 289 K N -0.387 120.070 120.400 0.095 0.000 2.057 289 K HA -0.154 4.181 4.320 0.025 0.000 0.207 289 K C 2.154 178.788 176.600 0.057 0.000 1.049 289 K CA 1.609 57.903 56.287 0.011 0.000 0.931 289 K CB -0.308 32.097 32.500 -0.158 0.000 0.714 289 K HN 0.136 nan 8.250 nan 0.000 0.440 290 F N 2.341 122.250 119.950 -0.068 0.000 2.075 290 F HA -0.197 4.345 4.527 0.025 0.000 0.297 290 F C 1.834 177.675 175.800 0.069 0.000 1.113 290 F CA 1.534 59.515 58.000 -0.032 0.000 1.218 290 F CB 0.061 39.117 39.000 0.095 0.000 0.984 290 F HN -0.172 nan 8.300 nan 0.000 0.472 291 K N -1.123 119.396 120.400 0.198 0.000 2.280 291 K HA -0.211 4.124 4.320 0.025 0.000 0.202 291 K C 1.570 178.139 176.600 -0.052 0.000 1.047 291 K CA 1.544 57.869 56.287 0.062 0.000 0.942 291 K CB -0.415 32.209 32.500 0.207 0.000 0.739 291 K HN 0.411 nan 8.250 nan 0.000 0.457 292 W N 0.271 121.514 121.300 -0.096 0.000 2.996 292 W HA 0.188 4.863 4.660 0.025 0.000 0.270 292 W C 2.140 178.587 176.519 -0.121 0.000 1.280 292 W CA 0.245 57.538 57.345 -0.087 0.000 1.549 292 W CB -0.038 29.392 29.460 -0.050 0.000 1.079 292 W HN 0.010 nan 8.180 nan 0.000 0.629 293 A N 0.538 123.361 122.820 0.005 0.000 1.971 293 A HA -0.221 4.114 4.320 0.025 0.000 0.222 293 A C 2.248 179.785 177.584 -0.078 0.000 1.182 293 A CA 2.273 54.272 52.037 -0.065 0.000 0.649 293 A CB -1.360 17.541 19.000 -0.165 0.000 0.818 293 A HN 0.318 nan 8.150 nan 0.000 0.458 294 G N -0.563 108.158 108.800 -0.133 0.000 2.408 294 G HA2 -0.081 3.894 3.960 0.025 0.000 0.217 294 G HA3 -0.081 3.894 3.960 0.025 0.000 0.217 294 G C 1.371 176.221 174.900 -0.084 0.000 1.150 294 G CA 1.020 46.046 45.100 -0.123 0.000 0.776 294 G HN 0.387 nan 8.290 nan 0.000 0.542 295 I N 0.691 121.216 120.570 -0.075 0.000 2.333 295 I HA -0.007 4.178 4.170 0.025 0.000 0.246 295 I C 2.559 178.729 176.117 0.088 0.000 1.106 295 I CA 0.867 62.155 61.300 -0.021 0.000 1.411 295 I CB -0.692 37.243 38.000 -0.109 0.000 1.082 295 I HN 0.089 nan 8.210 nan 0.000 0.420 296 K N 0.658 121.139 120.400 0.135 0.000 2.032 296 K HA -0.147 4.188 4.320 0.025 0.000 0.209 296 K C 1.790 178.433 176.600 0.070 0.000 1.048 296 K CA 2.026 58.392 56.287 0.131 0.000 0.927 296 K CB -0.591 31.981 32.500 0.120 0.000 0.712 296 K HN 0.471 nan 8.250 nan 0.000 0.441 297 T N -1.378 113.194 114.554 0.030 0.000 3.144 297 T HA 0.073 4.438 4.350 0.025 0.000 0.249 297 T C 0.785 175.485 174.700 -0.000 0.000 1.089 297 T CA -0.360 61.747 62.100 0.011 0.000 0.989 297 T CB 0.060 68.921 68.868 -0.012 0.000 0.992 297 T HN 0.066 nan 8.240 nan 0.000 0.540 298 R N 1.804 122.305 120.500 0.002 0.000 2.640 298 R HA 0.171 4.525 4.340 0.025 0.000 0.270 298 R C -0.599 175.682 176.300 -0.032 0.000 1.024 298 R CA 0.394 56.460 56.100 -0.056 0.000 1.085 298 R CB 0.327 30.600 30.300 -0.044 0.000 0.963 298 R HN 0.317 nan 8.270 nan 0.000 0.426 299 K N 3.653 123.958 120.400 -0.159 0.000 2.371 299 K HA 0.347 4.682 4.320 0.025 0.000 0.251 299 K C -1.297 175.161 176.600 -0.237 0.000 0.934 299 K CA -0.634 55.616 56.287 -0.061 0.000 0.798 299 K CB 1.669 34.158 32.500 -0.018 0.000 1.204 299 K HN 0.284 nan 8.250 nan 0.000 0.427 300 F N 0.758 120.717 119.950 0.015 0.000 2.556 300 F HA 0.549 5.091 4.527 0.025 0.000 0.327 300 F C -0.018 175.809 175.800 0.045 0.000 1.059 300 F CA -0.979 57.037 58.000 0.027 0.000 0.953 300 F CB 1.959 40.970 39.000 0.020 0.000 1.227 300 F HN 0.183 nan 8.300 nan 0.000 0.478 301 V N -0.018 120.048 119.914 0.254 0.000 2.808 301 V HA 0.618 4.753 4.120 0.025 0.000 0.308 301 V C -1.810 174.450 176.094 0.277 0.000 1.099 301 V CA -0.860 61.559 62.300 0.199 0.000 0.920 301 V CB 1.743 33.630 31.823 0.107 0.000 1.014 301 V HN 0.624 nan 8.190 nan 0.000 0.425 302 F N 4.061 124.050 119.950 0.065 0.000 2.458 302 F HA 0.720 5.262 4.527 0.025 0.000 0.336 302 F C -0.213 175.605 175.800 0.031 0.000 1.114 302 F CA -1.096 56.933 58.000 0.048 0.000 0.987 302 F CB 1.950 40.972 39.000 0.037 0.000 1.130 302 F HN 0.675 nan 8.300 nan 0.000 0.458 303 N N 7.085 125.508 118.700 -0.463 0.000 2.623 303 N HA 0.266 5.020 4.740 0.025 0.000 0.256 303 N C -2.789 172.289 175.510 -0.720 0.000 1.045 303 N CA -1.292 51.474 53.050 -0.473 0.000 0.863 303 N CB 1.577 39.951 38.487 -0.188 0.000 1.182 303 N HN 0.293 nan 8.380 nan 0.000 0.523 304 P HA 0.058 nan 4.420 nan 0.000 0.256 304 P C -2.265 174.869 177.300 -0.276 0.000 1.173 304 P CA -0.264 62.446 63.100 -0.650 0.000 0.768 304 P CB -0.115 31.349 31.700 -0.393 0.000 0.758 305 P HA 0.107 nan 4.420 nan 0.000 0.268 305 P C -0.214 177.060 177.300 -0.044 0.000 1.204 305 P CA 0.014 63.076 63.100 -0.063 0.000 0.768 305 P CB 0.623 32.323 31.700 -0.000 0.000 0.842 306 K N 3.333 123.710 120.400 -0.037 0.000 2.237 306 K HA 0.291 4.626 4.320 0.025 0.000 0.270 306 K C -1.269 175.324 176.600 -0.011 0.000 1.015 306 K CA -1.227 55.044 56.287 -0.026 0.000 0.949 306 K CB -0.260 32.224 32.500 -0.026 0.000 0.976 306 K HN 0.521 nan 8.250 nan 0.000 0.472 307 P HA 0.000 nan 4.420 nan 0.000 0.216 307 P CA 0.000 63.100 63.100 0.001 0.000 0.800 307 P CB 0.000 31.701 31.700 0.002 0.000 0.726