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 2ghq_1_A DATA FIRST_RESID 77 DATA SEQUENCE QYLLPEAKAQ DSDKICVVIN LDETLVHSSF KPVNNADFII PVEIDGVVHQ DATA SEQUENCE VYVLKRPHVD EFLQRMGELF ECVLFTASLA KYADPVADLL DKWGAFRARL DATA SEQUENCE FRESCVFHRG NYVKDLSRLG RDLRRVLILD NSPASYVFHP DNAVPVASWF DATA SEQUENCE DNMSDTELHD LLPFFEQLSR VDDVYSVLRQ 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 77 Q HA 0.000 nan 4.340 nan 0.000 0.214 77 Q C 0.000 175.922 176.000 -0.130 0.000 1.003 77 Q CA 0.000 55.683 55.803 -0.199 0.000 1.022 77 Q CB 0.000 28.636 28.738 -0.170 0.000 1.108 78 Y N 1.096 121.404 120.300 0.014 0.000 2.301 78 Y HA 0.376 4.929 4.550 0.004 0.000 0.328 78 Y C 1.945 177.837 175.900 -0.012 0.000 1.242 78 Y CA -0.471 57.633 58.100 0.007 0.000 1.323 78 Y CB 0.421 38.882 38.460 0.001 0.000 1.266 78 Y HN 0.485 nan 8.280 nan 0.000 0.527 79 L N 0.911 122.235 121.223 0.168 0.000 2.141 79 L HA -0.053 4.289 4.340 0.002 0.000 0.209 79 L C 0.171 177.025 176.870 -0.026 0.000 1.094 79 L CA 1.056 55.907 54.840 0.019 0.000 0.763 79 L CB -0.263 41.747 42.059 -0.081 0.000 0.908 79 L HN 0.378 nan 8.230 nan 0.000 0.437 80 L N -0.088 121.127 121.223 -0.013 0.000 2.334 80 L HA 0.434 4.776 4.340 0.002 0.000 0.273 80 L C -2.084 174.795 176.870 0.014 0.000 1.013 80 L CA -1.958 52.860 54.840 -0.037 0.000 0.816 80 L CB 1.353 43.362 42.059 -0.083 0.000 1.278 80 L HN -0.157 nan 8.230 nan 0.000 0.431 81 P HA 0.138 nan 4.420 nan 0.000 0.282 81 P C -0.736 176.572 177.300 0.014 0.000 1.287 81 P CA -0.657 62.456 63.100 0.023 0.000 0.792 81 P CB 0.750 32.457 31.700 0.011 0.000 1.163 82 E N -0.375 119.838 120.200 0.022 0.000 2.467 82 E HA 0.182 4.533 4.350 0.002 0.000 0.264 82 E C -0.173 176.426 176.600 -0.003 0.000 1.020 82 E CA -0.401 56.006 56.400 0.012 0.000 0.945 82 E CB 0.301 30.011 29.700 0.017 0.000 0.942 82 E HN 0.489 nan 8.360 nan 0.000 0.449 83 A N 4.455 127.269 122.820 -0.010 0.000 2.440 83 A HA 0.130 4.452 4.320 0.002 0.000 0.251 83 A C -0.001 177.578 177.584 -0.008 0.000 1.089 83 A CA -0.177 51.852 52.037 -0.013 0.000 0.779 83 A CB 0.405 19.395 19.000 -0.017 0.000 1.022 83 A HN 0.634 nan 8.150 nan 0.000 0.492 84 K N 1.183 121.578 120.400 -0.008 0.000 2.397 84 K HA 0.183 4.505 4.320 0.002 0.000 0.265 84 K C 1.585 178.180 176.600 -0.009 0.000 0.982 84 K CA 0.347 56.630 56.287 -0.007 0.000 0.931 84 K CB 0.440 32.936 32.500 -0.007 0.000 0.943 84 K HN 0.789 nan 8.250 nan 0.000 0.501 85 A N 2.292 125.106 122.820 -0.009 0.000 1.881 85 A HA -0.278 4.044 4.320 0.002 0.000 0.219 85 A C 1.970 179.545 177.584 -0.016 0.000 1.215 85 A CA 2.124 54.154 52.037 -0.011 0.000 0.648 85 A CB -0.681 18.313 19.000 -0.010 0.000 0.832 85 A HN 0.886 nan 8.150 nan 0.000 0.455 86 Q N -1.156 118.633 119.800 -0.017 0.000 2.437 86 Q HA -0.148 4.193 4.340 0.002 0.000 0.210 86 Q C 0.296 176.280 176.000 -0.028 0.000 0.972 86 Q CA 1.690 57.479 55.803 -0.024 0.000 0.903 86 Q CB -0.383 28.339 28.738 -0.025 0.000 0.967 86 Q HN 0.635 nan 8.270 nan 0.000 0.486 87 D N 1.021 121.408 120.400 -0.022 0.000 2.388 87 D HA -0.024 4.618 4.640 0.002 0.000 0.208 87 D C 1.932 178.221 176.300 -0.018 0.000 1.035 87 D CA 1.066 55.053 54.000 -0.020 0.000 0.875 87 D CB 0.220 41.013 40.800 -0.012 0.000 0.984 87 D HN 0.389 nan 8.370 nan 0.000 0.508 88 S N 1.748 117.438 115.700 -0.017 0.000 2.413 88 S HA -0.227 4.245 4.470 0.002 0.000 0.237 88 S C 1.328 175.917 174.600 -0.018 0.000 1.044 88 S CA 1.700 59.891 58.200 -0.016 0.000 1.024 88 S CB -0.311 62.881 63.200 -0.014 0.000 0.829 88 S HN 0.306 nan 8.310 nan 0.000 0.475 89 D N 0.384 120.771 120.400 -0.023 0.000 2.349 89 D HA 0.130 4.771 4.640 0.002 0.000 0.214 89 D C 0.247 176.530 176.300 -0.028 0.000 1.063 89 D CA -0.060 53.925 54.000 -0.026 0.000 0.847 89 D CB -0.056 40.725 40.800 -0.032 0.000 0.933 89 D HN 0.449 nan 8.370 nan 0.000 0.513 90 K N 0.564 120.950 120.400 -0.023 0.000 2.087 90 K HA 0.448 4.770 4.320 0.002 0.000 0.255 90 K C 0.340 176.966 176.600 0.043 0.000 0.988 90 K CA -0.795 55.484 56.287 -0.012 0.000 0.915 90 K CB 2.119 34.606 32.500 -0.022 0.000 1.043 90 K HN -0.073 nan 8.250 nan 0.000 0.457 91 I N 1.254 121.899 120.570 0.125 0.000 2.634 91 I HA -0.039 4.132 4.170 0.002 0.000 0.284 91 I C 0.295 176.524 176.117 0.187 0.000 1.124 91 I CA -0.383 61.022 61.300 0.174 0.000 1.417 91 I CB 0.725 38.910 38.000 0.309 0.000 1.396 91 I HN 0.600 nan 8.210 nan 0.000 0.571 92 C N 7.734 127.062 119.300 0.048 0.000 2.347 92 C HA 0.576 5.037 4.460 0.002 0.000 0.353 92 C C -0.023 174.925 174.990 -0.071 0.000 1.273 92 C CA -0.290 58.730 59.018 0.003 0.000 1.861 92 C CB -0.257 27.464 27.740 -0.031 0.000 2.420 92 C HN 0.526 nan 8.230 nan 0.000 0.542 93 V N 7.876 127.727 119.914 -0.105 0.000 2.444 93 V HA 0.394 4.516 4.120 0.002 0.000 0.294 93 V C 0.051 176.105 176.094 -0.067 0.000 1.022 93 V CA -0.440 61.746 62.300 -0.191 0.000 0.850 93 V CB 1.519 33.050 31.823 -0.487 0.000 0.992 93 V HN 0.854 nan 8.190 nan 0.000 0.426 94 V N 4.178 124.085 119.914 -0.012 0.000 2.432 94 V HA 0.646 4.768 4.120 0.002 0.000 0.275 94 V C -0.269 175.876 176.094 0.086 0.000 1.043 94 V CA -0.341 61.999 62.300 0.067 0.000 0.925 94 V CB 1.037 32.959 31.823 0.164 0.000 0.985 94 V HN 0.656 nan 8.190 nan 0.000 0.466 95 I N 4.640 125.275 120.570 0.108 0.000 2.406 95 I HA 0.383 4.554 4.170 0.002 0.000 0.290 95 I C 0.401 176.587 176.117 0.116 0.000 0.999 95 I CA -0.358 61.030 61.300 0.148 0.000 1.124 95 I CB 1.506 39.664 38.000 0.264 0.000 1.289 95 I HN 0.810 nan 8.210 nan 0.000 0.441 96 N N 4.085 122.860 118.700 0.125 0.000 2.467 96 N HA 0.118 4.860 4.740 0.002 0.000 0.262 96 N C 0.238 175.815 175.510 0.111 0.000 1.234 96 N CA -0.311 52.800 53.050 0.102 0.000 0.952 96 N CB 1.539 40.089 38.487 0.104 0.000 1.158 96 N HN 0.508 nan 8.380 nan 0.000 0.463 97 L N 1.520 122.806 121.223 0.105 0.000 2.327 97 L HA 0.273 4.614 4.340 0.002 0.000 0.192 97 L C -0.045 176.926 176.870 0.169 0.000 1.158 97 L CA 1.040 55.960 54.840 0.133 0.000 0.813 97 L CB -0.584 41.546 42.059 0.118 0.000 1.021 97 L HN 0.515 nan 8.230 nan 0.000 0.481 98 D N 1.261 121.771 120.400 0.183 0.000 2.425 98 D HA 0.072 4.713 4.640 0.002 0.000 0.247 98 D C 0.371 176.743 176.300 0.120 0.000 1.147 98 D CA 0.568 54.679 54.000 0.186 0.000 0.879 98 D CB 1.219 42.126 40.800 0.178 0.000 1.179 98 D HN 0.295 nan 8.370 nan 0.000 0.456 99 E N -0.079 120.191 120.200 0.117 0.000 3.916 99 E HA -0.210 4.142 4.350 0.002 0.000 0.331 99 E C 0.863 177.507 176.600 0.074 0.000 0.729 99 E CA 1.764 58.148 56.400 -0.025 0.000 1.222 99 E CB -1.206 28.368 29.700 -0.211 0.000 1.633 99 E HN 0.476 nan 8.360 nan 0.000 0.437 100 T N -1.382 113.239 114.554 0.113 0.000 3.087 100 T HA 0.292 4.643 4.350 0.002 0.000 0.237 100 T C 1.628 176.363 174.700 0.058 0.000 0.990 100 T CA 0.830 62.983 62.100 0.088 0.000 1.160 100 T CB 0.174 69.101 68.868 0.100 0.000 0.923 100 T HN 0.066 nan 8.240 nan 0.000 0.442 101 L N 1.120 122.408 121.223 0.108 0.000 2.537 101 L HA 0.389 4.730 4.340 0.002 0.000 0.224 101 L C 0.486 177.415 176.870 0.097 0.000 1.065 101 L CA -0.047 54.847 54.840 0.090 0.000 0.860 101 L CB 0.672 42.849 42.059 0.197 0.000 1.086 101 L HN 0.177 nan 8.230 nan 0.000 0.482 102 V N -4.034 116.014 119.914 0.223 0.000 3.202 102 V HA 0.580 4.701 4.120 0.002 0.000 0.306 102 V C -1.704 174.685 176.094 0.492 0.000 1.283 102 V CA -0.834 61.674 62.300 0.345 0.000 1.065 102 V CB 2.339 34.352 31.823 0.316 0.000 1.079 102 V HN 0.104 nan 8.190 nan 0.000 0.448 103 H N 0.165 119.495 119.070 0.434 0.000 2.782 103 H HA 0.843 5.401 4.556 0.003 0.000 0.347 103 H C -0.862 174.586 175.328 0.200 0.000 1.038 103 H CA 0.172 56.351 56.048 0.219 0.000 1.255 103 H CB 1.954 31.726 29.762 0.017 0.000 1.623 103 H HN 0.993 nan 8.280 nan 0.000 0.525 104 S N 2.583 118.028 115.700 -0.425 0.000 2.648 104 S HA 0.763 5.234 4.470 0.002 0.000 0.305 104 S C -0.898 173.435 174.600 -0.444 0.000 1.094 104 S CA -0.747 57.283 58.200 -0.283 0.000 0.983 104 S CB 1.809 64.989 63.200 -0.033 0.000 1.101 104 S HN 0.644 nan 8.310 nan 0.000 0.514 105 S N -0.569 114.991 115.700 -0.234 0.000 2.565 105 S HA 0.588 5.059 4.470 0.002 0.000 0.269 105 S C -1.071 173.482 174.600 -0.077 0.000 1.153 105 S CA -0.570 57.557 58.200 -0.121 0.000 0.835 105 S CB 0.444 63.623 63.200 -0.034 0.000 1.122 105 S HN 0.514 nan 8.310 nan 0.000 0.462 106 F N 1.549 121.536 119.950 0.062 0.000 2.776 106 F HA 0.400 4.928 4.527 0.002 0.000 0.300 106 F C 1.258 177.122 175.800 0.106 0.000 1.116 106 F CA 0.005 58.080 58.000 0.126 0.000 1.375 106 F CB 0.359 39.377 39.000 0.032 0.000 1.109 106 F HN 0.366 nan 8.300 nan 0.000 0.585 107 K N 3.832 124.314 120.400 0.137 0.000 2.316 107 K HA 0.174 4.496 4.320 0.002 0.000 0.289 107 K C -2.464 173.924 176.600 -0.353 0.000 1.070 107 K CA -2.071 54.196 56.287 -0.033 0.000 0.928 107 K CB 0.515 33.002 32.500 -0.022 0.000 1.039 107 K HN -0.145 nan 8.250 nan 0.000 0.480 108 P HA -0.085 nan 4.420 nan 0.000 0.264 108 P C -0.925 175.947 177.300 -0.713 0.000 1.183 108 P CA -0.067 62.316 63.100 -1.195 0.000 0.763 108 P CB 0.661 32.074 31.700 -0.480 0.000 0.807 109 V N 3.033 122.502 119.914 -0.740 0.000 2.686 109 V HA 0.224 4.345 4.120 0.002 0.000 0.306 109 V C 1.273 177.329 176.094 -0.063 0.000 1.065 109 V CA -0.714 61.444 62.300 -0.235 0.000 0.894 109 V CB 1.583 33.343 31.823 -0.105 0.000 1.004 109 V HN 0.404 nan 8.190 nan 0.000 0.424 110 N N 3.375 122.063 118.700 -0.020 0.000 2.166 110 N HA -0.115 4.626 4.740 0.002 0.000 0.186 110 N C 1.213 176.756 175.510 0.056 0.000 1.019 110 N CA 1.672 54.740 53.050 0.031 0.000 0.856 110 N CB -0.068 38.429 38.487 0.017 0.000 0.993 110 N HN 0.904 nan 8.380 nan 0.000 0.426 111 N N 0.621 119.350 118.700 0.048 0.000 2.327 111 N HA 0.110 4.851 4.740 0.002 0.000 0.231 111 N C -0.364 175.180 175.510 0.057 0.000 1.130 111 N CA -0.240 52.839 53.050 0.048 0.000 0.845 111 N CB -0.149 38.364 38.487 0.042 0.000 1.073 111 N HN -0.064 nan 8.380 nan 0.000 0.496 112 A N 0.272 123.152 122.820 0.099 0.000 2.498 112 A HA 0.102 4.423 4.320 0.002 0.000 0.239 112 A C 0.761 178.336 177.584 -0.015 0.000 1.068 112 A CA -0.187 51.912 52.037 0.104 0.000 0.766 112 A CB 0.415 19.572 19.000 0.262 0.000 1.003 112 A HN 0.296 nan 8.150 nan 0.000 0.497 113 D N 0.407 120.710 120.400 -0.160 0.000 2.162 113 D HA 0.080 4.721 4.640 0.002 0.000 0.205 113 D C -0.470 175.522 176.300 -0.514 0.000 0.964 113 D CA 1.497 55.224 54.000 -0.455 0.000 0.847 113 D CB 0.080 40.402 40.800 -0.797 0.000 0.988 113 D HN 0.495 nan 8.370 nan 0.000 0.480 114 F N 0.110 120.083 119.950 0.040 0.000 2.565 114 F HA 0.486 5.014 4.527 0.002 0.000 0.313 114 F C -0.048 175.717 175.800 -0.058 0.000 1.091 114 F CA -0.976 57.018 58.000 -0.010 0.000 0.915 114 F CB 1.737 40.726 39.000 -0.018 0.000 1.208 114 F HN -0.332 nan 8.300 nan 0.000 0.453 115 I N 4.257 124.876 120.570 0.083 0.000 2.418 115 I HA 0.473 4.645 4.170 0.002 0.000 0.287 115 I C -0.942 175.122 176.117 -0.089 0.000 1.008 115 I CA -0.409 60.802 61.300 -0.148 0.000 1.104 115 I CB 1.635 39.484 38.000 -0.252 0.000 1.264 115 I HN 0.455 nan 8.210 nan 0.000 0.438 116 I N 8.266 128.774 120.570 -0.103 0.000 2.436 116 I HA 0.375 4.546 4.170 0.002 0.000 0.289 116 I C -2.386 173.700 176.117 -0.051 0.000 1.010 116 I CA -1.990 59.270 61.300 -0.065 0.000 1.098 116 I CB 2.555 40.525 38.000 -0.049 0.000 1.266 116 I HN 0.278 nan 8.210 nan 0.000 0.434 117 P HA 0.196 nan 4.420 nan 0.000 0.287 117 P C -0.910 176.415 177.300 0.041 0.000 1.294 117 P CA -0.210 62.892 63.100 0.003 0.000 0.776 117 P CB 1.454 33.146 31.700 -0.013 0.000 0.889 118 V N 3.844 123.824 119.914 0.109 0.000 2.407 118 V HA 0.237 4.358 4.120 0.002 0.000 0.291 118 V C 0.432 176.633 176.094 0.177 0.000 1.018 118 V CA -0.670 61.719 62.300 0.149 0.000 0.842 118 V CB 1.804 33.756 31.823 0.215 0.000 0.996 118 V HN 0.539 nan 8.190 nan 0.000 0.426 119 E N 5.578 125.840 120.200 0.103 0.000 2.229 119 E HA 0.458 4.809 4.350 0.002 0.000 0.283 119 E C -1.333 175.337 176.600 0.116 0.000 1.030 119 E CA -0.202 56.243 56.400 0.075 0.000 0.836 119 E CB 1.078 30.792 29.700 0.024 0.000 1.068 119 E HN 0.651 nan 8.360 nan 0.000 0.401 120 I N 4.171 124.834 120.570 0.155 0.000 2.500 120 I HA 0.096 4.267 4.170 0.002 0.000 0.286 120 I C -0.457 175.722 176.117 0.104 0.000 1.063 120 I CA -0.572 60.818 61.300 0.150 0.000 1.062 120 I CB 1.577 39.706 38.000 0.215 0.000 1.223 120 I HN 0.515 nan 8.210 nan 0.000 0.435 121 D N 5.019 125.451 120.400 0.053 0.000 2.837 121 D HA -0.196 4.445 4.640 0.002 0.000 0.230 121 D C 1.136 177.446 176.300 0.017 0.000 1.152 121 D CA 1.603 55.622 54.000 0.032 0.000 0.736 121 D CB -0.962 39.861 40.800 0.038 0.000 1.084 121 D HN 1.181 nan 8.370 nan 0.000 0.429 122 G N -2.097 106.708 108.800 0.008 0.000 2.205 122 G HA2 -0.330 3.632 3.960 0.002 0.000 0.261 122 G HA3 -0.330 3.632 3.960 0.002 0.000 0.261 122 G C 0.369 175.245 174.900 -0.041 0.000 0.980 122 G CA 0.330 45.423 45.100 -0.012 0.000 0.632 122 G HN 0.606 nan 8.290 nan 0.000 0.533 123 V N 1.382 121.256 119.914 -0.067 0.000 2.427 123 V HA 0.569 4.690 4.120 0.002 0.000 0.286 123 V C 0.728 176.638 176.094 -0.307 0.000 1.034 123 V CA -0.758 61.425 62.300 -0.195 0.000 0.893 123 V CB 1.863 33.530 31.823 -0.261 0.000 0.982 123 V HN 0.223 nan 8.190 nan 0.000 0.452 124 V N 5.807 125.566 119.914 -0.258 0.000 2.408 124 V HA 0.318 4.439 4.120 0.002 0.000 0.267 124 V C 0.063 176.009 176.094 -0.246 0.000 1.047 124 V CA -0.394 61.804 62.300 -0.170 0.000 0.937 124 V CB 0.254 32.033 31.823 -0.073 0.000 0.999 124 V HN 0.786 nan 8.190 nan 0.000 0.472 125 H N 3.822 122.961 119.070 0.114 0.000 2.533 125 H HA 0.491 5.049 4.556 0.003 0.000 0.343 125 H C -0.535 174.892 175.328 0.165 0.000 1.160 125 H CA -0.643 55.520 56.048 0.193 0.000 1.218 125 H CB 1.902 31.866 29.762 0.337 0.000 1.566 125 H HN 0.601 nan 8.280 nan 0.000 0.522 126 Q N 1.379 121.345 119.800 0.276 0.000 2.290 126 Q HA 0.411 4.752 4.340 0.002 0.000 0.259 126 Q C -0.690 175.289 176.000 -0.036 0.000 0.941 126 Q CA -0.733 55.094 55.803 0.041 0.000 0.912 126 Q CB 2.315 31.016 28.738 -0.061 0.000 1.244 126 Q HN 0.246 nan 8.270 nan 0.000 0.441 127 V N 3.593 123.378 119.914 -0.215 0.000 2.398 127 V HA 0.280 4.401 4.120 0.002 0.000 0.286 127 V C -1.065 174.891 176.094 -0.229 0.000 1.026 127 V CA -0.741 61.373 62.300 -0.309 0.000 0.868 127 V CB 0.531 32.160 31.823 -0.324 0.000 0.982 127 V HN 0.619 nan 8.190 nan 0.000 0.443 128 Y N 3.618 123.862 120.300 -0.094 0.000 2.341 128 Y HA 0.553 5.105 4.550 0.002 0.000 0.340 128 Y C 0.195 176.101 175.900 0.010 0.000 0.997 128 Y CA -0.739 57.356 58.100 -0.008 0.000 1.149 128 Y CB 1.481 39.938 38.460 -0.005 0.000 1.171 128 Y HN 0.347 nan 8.280 nan 0.000 0.494 129 V N 5.714 125.741 119.914 0.189 0.000 2.417 129 V HA 0.413 4.535 4.120 0.002 0.000 0.291 129 V C -0.222 175.958 176.094 0.143 0.000 1.024 129 V CA -0.980 61.448 62.300 0.213 0.000 0.861 129 V CB 1.554 33.602 31.823 0.375 0.000 0.985 129 V HN 0.598 nan 8.190 nan 0.000 0.436 130 L N 4.910 126.257 121.223 0.206 0.000 2.307 130 L HA 0.563 4.904 4.340 0.002 0.000 0.284 130 L C 0.125 177.185 176.870 0.317 0.000 1.023 130 L CA -0.678 54.312 54.840 0.250 0.000 0.810 130 L CB 1.734 44.029 42.059 0.393 0.000 1.231 130 L HN 0.554 nan 8.230 nan 0.000 0.423 131 K N 3.009 123.470 120.400 0.102 0.000 2.174 131 K HA 0.360 4.681 4.320 0.002 0.000 0.275 131 K C -0.291 176.114 176.600 -0.325 0.000 1.015 131 K CA -0.737 55.539 56.287 -0.019 0.000 0.933 131 K CB 1.642 34.099 32.500 -0.072 0.000 1.025 131 K HN 0.466 nan 8.250 nan 0.000 0.463 132 R N 2.985 123.086 120.500 -0.665 0.000 2.543 132 R HA 0.123 4.465 4.340 0.002 0.000 0.277 132 R C -2.320 173.597 176.300 -0.639 0.000 1.074 132 R CA -1.418 53.848 56.100 -1.391 0.000 1.076 132 R CB 0.327 29.949 30.300 -1.129 0.000 0.993 132 R HN 0.276 nan 8.270 nan 0.000 0.459 133 P HA -0.100 nan 4.420 nan 0.000 0.264 133 P C -0.869 176.414 177.300 -0.028 0.000 1.179 133 P CA 0.749 63.731 63.100 -0.196 0.000 0.763 133 P CB 0.268 31.956 31.700 -0.020 0.000 0.806 134 H N -1.307 117.720 119.070 -0.071 0.000 3.179 134 H HA -0.176 4.383 4.556 0.005 0.000 0.250 134 H C 1.255 176.610 175.328 0.045 0.000 1.142 134 H CA 0.510 56.562 56.048 0.007 0.000 1.165 134 H CB -1.850 27.952 29.762 0.065 0.000 1.253 134 H HN 0.260 nan 8.280 nan 0.000 0.325 135 V N 1.123 121.080 119.914 0.072 0.000 2.392 135 V HA -0.230 3.891 4.120 0.002 0.000 0.249 135 V C 2.021 178.234 176.094 0.199 0.000 1.059 135 V CA 2.624 65.006 62.300 0.137 0.000 1.051 135 V CB -0.066 31.804 31.823 0.077 0.000 0.658 135 V HN 0.376 nan 8.190 nan 0.000 0.455 136 D N -0.434 120.079 120.400 0.189 0.000 2.097 136 D HA -0.226 4.416 4.640 0.002 0.000 0.195 136 D C 2.053 178.251 176.300 -0.170 0.000 0.989 136 D CA 1.862 56.004 54.000 0.236 0.000 0.827 136 D CB -0.204 40.841 40.800 0.408 0.000 0.966 136 D HN 0.749 nan 8.370 nan 0.000 0.456 137 E N -0.037 120.148 120.200 -0.026 0.000 2.077 137 E HA -0.199 4.153 4.350 0.002 0.000 0.193 137 E C 2.103 178.639 176.600 -0.107 0.000 0.989 137 E CA 0.581 56.934 56.400 -0.078 0.000 0.800 137 E CB -0.267 29.494 29.700 0.102 0.000 0.746 137 E HN 0.160 nan 8.360 nan 0.000 0.452 138 F N 1.413 121.295 119.950 -0.112 0.000 2.069 138 F HA -0.158 4.369 4.527 0.000 0.000 0.298 138 F C 1.962 177.625 175.800 -0.227 0.000 1.113 138 F CA 1.562 59.492 58.000 -0.116 0.000 1.214 138 F CB -0.294 38.682 39.000 -0.040 0.000 0.978 138 F HN 0.017 nan 8.300 nan 0.000 0.474 139 L N -0.174 120.874 121.223 -0.292 0.000 2.131 139 L HA -0.229 4.112 4.340 0.002 0.000 0.210 139 L C 2.581 179.045 176.870 -0.676 0.000 1.092 139 L CA 1.613 56.176 54.840 -0.462 0.000 0.759 139 L CB -0.755 41.198 42.059 -0.177 0.000 0.903 139 L HN 0.322 nan 8.230 nan 0.000 0.435 140 Q N -0.009 119.196 119.800 -0.991 0.000 2.046 140 Q HA -0.256 4.086 4.340 0.002 0.000 0.200 140 Q C 2.317 177.978 176.000 -0.566 0.000 0.975 140 Q CA 1.496 56.680 55.803 -1.032 0.000 0.836 140 Q CB 0.125 28.087 28.738 -1.295 0.000 0.896 140 Q HN 0.189 nan 8.270 nan 0.000 0.428 141 R N -0.153 120.062 120.500 -0.475 0.000 2.062 141 R HA -0.079 4.262 4.340 0.002 0.000 0.231 141 R C 2.204 178.293 176.300 -0.351 0.000 1.136 141 R CA 1.796 57.689 56.100 -0.345 0.000 0.948 141 R CB -0.239 29.901 30.300 -0.267 0.000 0.845 141 R HN 0.291 nan 8.270 nan 0.000 0.430 142 M N -0.529 118.791 119.600 -0.468 0.000 2.108 142 M HA -0.035 4.446 4.480 0.002 0.000 0.261 142 M C 2.227 178.398 176.300 -0.215 0.000 1.066 142 M CA 1.891 56.975 55.300 -0.361 0.000 1.107 142 M CB -1.444 30.742 32.600 -0.689 0.000 1.356 142 M HN 0.426 nan 8.290 nan 0.000 0.406 143 G N 1.122 109.748 108.800 -0.290 0.000 2.462 143 G HA2 -0.228 3.734 3.960 0.002 0.000 0.220 143 G HA3 -0.228 3.734 3.960 0.002 0.000 0.220 143 G C 1.336 176.141 174.900 -0.157 0.000 1.121 143 G CA 1.160 46.140 45.100 -0.200 0.000 0.758 143 G HN 0.740 nan 8.290 nan 0.000 0.559 144 E N -0.378 119.702 120.200 -0.200 0.000 2.452 144 E HA 0.210 4.562 4.350 0.002 0.000 0.197 144 E C 2.073 178.528 176.600 -0.242 0.000 1.022 144 E CA -0.157 56.133 56.400 -0.183 0.000 0.890 144 E CB -0.131 29.465 29.700 -0.173 0.000 0.918 144 E HN 0.428 nan 8.360 nan 0.000 0.496 145 L N -0.346 120.673 121.223 -0.340 0.000 2.298 145 L HA 0.252 4.593 4.340 0.002 0.000 0.209 145 L C 0.249 176.605 176.870 -0.857 0.000 1.084 145 L CA 0.429 54.880 54.840 -0.648 0.000 0.816 145 L CB 0.185 41.709 42.059 -0.890 0.000 0.967 145 L HN 0.009 nan 8.230 nan 0.000 0.460 146 F N -1.731 118.131 119.950 -0.147 0.000 2.706 146 F HA 0.303 4.830 4.527 -0.000 0.000 0.328 146 F C 0.188 175.928 175.800 -0.101 0.000 1.123 146 F CA -1.152 56.778 58.000 -0.118 0.000 0.978 146 F CB 0.989 39.911 39.000 -0.130 0.000 1.404 146 F HN -0.312 nan 8.300 nan 0.000 0.497 147 E N 1.376 121.674 120.200 0.163 0.000 1.963 147 E HA 0.342 4.694 4.350 0.002 0.000 0.274 147 E C -1.347 175.295 176.600 0.071 0.000 1.061 147 E CA -0.315 56.126 56.400 0.068 0.000 0.847 147 E CB 0.358 30.080 29.700 0.036 0.000 1.083 147 E HN 0.595 nan 8.360 nan 0.000 0.402 148 C N 3.624 122.967 119.300 0.072 0.000 2.536 148 C HA 0.477 4.939 4.460 0.002 0.000 0.396 148 C C 0.046 175.134 174.990 0.163 0.000 1.279 148 C CA -0.696 58.384 59.018 0.103 0.000 2.148 148 C CB 0.334 28.131 27.740 0.096 0.000 2.584 148 C HN 0.503 nan 8.230 nan 0.000 0.579 149 V N 4.145 124.136 119.914 0.129 0.000 2.686 149 V HA 0.362 4.484 4.120 0.002 0.000 0.306 149 V C -0.463 175.584 176.094 -0.079 0.000 1.065 149 V CA -0.478 61.830 62.300 0.014 0.000 0.894 149 V CB 1.724 33.500 31.823 -0.078 0.000 1.004 149 V HN 0.699 nan 8.190 nan 0.000 0.424 150 L N 5.307 126.312 121.223 -0.363 0.000 2.290 150 L HA 0.605 4.946 4.340 0.002 0.000 0.284 150 L C -1.198 175.500 176.870 -0.286 0.000 1.078 150 L CA 0.370 54.878 54.840 -0.554 0.000 0.815 150 L CB 0.644 42.077 42.059 -1.044 0.000 1.162 150 L HN 0.551 nan 8.230 nan 0.000 0.435 151 F N 4.423 124.219 119.950 -0.258 0.000 2.539 151 F HA 0.569 5.098 4.527 0.002 0.000 0.328 151 F C -0.384 175.351 175.800 -0.107 0.000 1.148 151 F CA -0.554 57.335 58.000 -0.186 0.000 0.940 151 F CB 1.586 40.527 39.000 -0.099 0.000 1.194 151 F HN 0.532 nan 8.300 nan 0.000 0.438 152 T N 3.001 117.700 114.554 0.242 0.000 2.903 152 T HA 0.700 5.051 4.350 0.002 0.000 0.299 152 T C 0.008 174.780 174.700 0.121 0.000 1.093 152 T CA 0.078 62.254 62.100 0.126 0.000 1.002 152 T CB 1.680 70.637 68.868 0.148 0.000 1.127 152 T HN 0.639 nan 8.240 nan 0.000 0.488 153 A N 2.195 125.041 122.820 0.043 0.000 2.379 153 A HA 0.468 4.790 4.320 0.002 0.000 0.236 153 A C 1.050 178.595 177.584 -0.065 0.000 1.272 153 A CA 0.139 52.145 52.037 -0.051 0.000 0.886 153 A CB -0.583 18.376 19.000 -0.068 0.000 0.962 153 A HN 0.943 nan 8.150 nan 0.000 0.504 154 S N -0.553 115.202 115.700 0.092 0.000 2.693 154 S HA 0.705 5.176 4.470 0.002 0.000 0.276 154 S C -0.086 174.612 174.600 0.162 0.000 1.192 154 S CA -0.698 57.582 58.200 0.134 0.000 0.994 154 S CB 0.617 64.008 63.200 0.317 0.000 1.012 154 S HN 0.246 nan 8.310 nan 0.000 0.550 155 L N 1.597 122.887 121.223 0.112 0.000 2.395 155 L HA 0.377 4.719 4.340 0.002 0.000 0.269 155 L C 1.745 178.554 176.870 -0.102 0.000 1.133 155 L CA -0.420 54.431 54.840 0.018 0.000 0.812 155 L CB 0.576 42.634 42.059 -0.001 0.000 1.125 155 L HN 1.014 nan 8.230 nan 0.000 0.452 156 A N 3.278 125.814 122.820 -0.474 0.000 1.940 156 A HA -0.194 4.128 4.320 0.002 0.000 0.219 156 A C 2.031 179.339 177.584 -0.460 0.000 1.176 156 A CA 1.822 53.242 52.037 -1.029 0.000 0.631 156 A CB -0.519 17.689 19.000 -1.320 0.000 0.814 156 A HN 0.911 nan 8.150 nan 0.000 0.446 157 K N -1.906 118.354 120.400 -0.232 0.000 2.519 157 K HA -0.165 4.157 4.320 0.002 0.000 0.196 157 K C 1.605 178.192 176.600 -0.021 0.000 1.041 157 K CA 1.635 57.857 56.287 -0.109 0.000 0.954 157 K CB -0.334 32.140 32.500 -0.043 0.000 0.774 157 K HN 0.627 nan 8.250 nan 0.000 0.480 158 Y N 0.539 120.763 120.300 -0.126 0.000 2.447 158 Y HA 0.336 4.887 4.550 0.002 0.000 0.286 158 Y C 2.374 178.232 175.900 -0.069 0.000 1.153 158 Y CA 0.529 58.583 58.100 -0.077 0.000 1.241 158 Y CB -0.338 38.097 38.460 -0.041 0.000 1.284 158 Y HN -0.015 nan 8.280 nan 0.000 0.520 159 A N 0.216 122.813 122.820 -0.372 0.000 1.969 159 A HA -0.125 4.196 4.320 0.002 0.000 0.218 159 A C 1.788 179.275 177.584 -0.162 0.000 1.169 159 A CA 1.960 53.793 52.037 -0.340 0.000 0.635 159 A CB -0.937 18.145 19.000 0.137 0.000 0.810 159 A HN 0.573 nan 8.150 nan 0.000 0.445 160 D N -0.285 120.011 120.400 -0.173 0.000 2.097 160 D HA -0.068 4.574 4.640 0.002 0.000 0.195 160 D C -0.597 175.628 176.300 -0.126 0.000 0.989 160 D CA 1.397 55.349 54.000 -0.080 0.000 0.827 160 D CB -0.821 39.870 40.800 -0.181 0.000 0.966 160 D HN 0.281 nan 8.370 nan 0.000 0.456 161 P HA -0.079 nan 4.420 nan 0.000 0.217 161 P C 1.679 178.810 177.300 -0.282 0.000 1.150 161 P CA 0.682 63.660 63.100 -0.202 0.000 0.832 161 P CB 0.163 31.753 31.700 -0.185 0.000 0.787 162 V N 0.452 120.157 119.914 -0.348 0.000 2.295 162 V HA -0.272 3.849 4.120 0.002 0.000 0.246 162 V C 2.484 178.408 176.094 -0.284 0.000 1.049 162 V CA 2.375 64.437 62.300 -0.397 0.000 1.024 162 V CB -1.774 29.807 31.823 -0.404 0.000 0.648 162 V HN 0.099 nan 8.190 nan 0.000 0.447 163 A N -0.294 122.444 122.820 -0.138 0.000 1.933 163 A HA -0.260 4.061 4.320 0.002 0.000 0.218 163 A C 1.975 179.556 177.584 -0.004 0.000 1.175 163 A CA 2.059 54.112 52.037 0.027 0.000 0.628 163 A CB -0.642 18.388 19.000 0.050 0.000 0.814 163 A HN 0.541 nan 8.150 nan 0.000 0.444 164 D N -0.043 120.303 120.400 -0.091 0.000 2.097 164 D HA -0.110 4.531 4.640 0.002 0.000 0.195 164 D C 1.887 178.073 176.300 -0.189 0.000 0.989 164 D CA 1.142 55.077 54.000 -0.108 0.000 0.827 164 D CB -0.273 40.455 40.800 -0.120 0.000 0.966 164 D HN 0.453 nan 8.370 nan 0.000 0.456 165 L N -0.201 120.822 121.223 -0.333 0.000 2.179 165 L HA -0.071 4.270 4.340 0.002 0.000 0.208 165 L C 2.248 178.877 176.870 -0.401 0.000 1.096 165 L CA 0.281 54.833 54.840 -0.480 0.000 0.779 165 L CB -0.129 41.368 42.059 -0.937 0.000 0.922 165 L HN 0.061 nan 8.230 nan 0.000 0.443 166 L N -0.225 120.807 121.223 -0.319 0.000 2.049 166 L HA -0.037 4.304 4.340 0.002 0.000 0.203 166 L C 0.974 177.849 176.870 0.009 0.000 1.074 166 L CA 1.478 56.326 54.840 0.014 0.000 0.749 166 L CB -0.231 41.920 42.059 0.153 0.000 0.907 166 L HN 0.080 nan 8.230 nan 0.000 0.439 167 D N -0.178 120.224 120.400 0.004 0.000 2.508 167 D HA 0.024 4.666 4.640 0.002 0.000 0.224 167 D C 1.041 177.163 176.300 -0.297 0.000 1.171 167 D CA 0.252 54.220 54.000 -0.054 0.000 1.006 167 D CB 0.294 41.104 40.800 0.016 0.000 1.073 167 D HN 0.254 nan 8.370 nan 0.000 0.513 168 K N 1.750 121.648 120.400 -0.836 0.000 2.211 168 K HA -0.042 4.279 4.320 0.002 0.000 0.203 168 K C 0.955 177.061 176.600 -0.823 0.000 1.050 168 K CA 0.782 56.480 56.287 -0.981 0.000 0.945 168 K CB 0.249 31.915 32.500 -1.390 0.000 0.732 168 K HN 0.551 nan 8.250 nan 0.000 0.451 169 W N 0.760 122.008 121.300 -0.086 0.000 3.330 169 W HA 0.287 4.950 4.660 0.005 0.000 0.348 169 W C 0.490 176.946 176.519 -0.105 0.000 1.205 169 W CA -0.058 57.232 57.345 -0.091 0.000 1.841 169 W CB -0.209 29.189 29.460 -0.102 0.000 1.084 169 W HN 0.209 nan 8.180 nan 0.000 0.665 170 G N 1.553 110.389 108.800 0.061 0.000 2.305 170 G HA2 -0.304 3.658 3.960 0.002 0.000 0.287 170 G HA3 -0.304 3.658 3.960 0.002 0.000 0.287 170 G C 1.175 176.081 174.900 0.009 0.000 1.036 170 G CA 0.429 45.547 45.100 0.031 0.000 0.887 170 G HN 0.360 nan 8.290 nan 0.000 0.505 171 A N -0.854 121.926 122.820 -0.067 0.000 2.015 171 A HA 0.399 4.720 4.320 0.002 0.000 0.219 171 A C 0.875 178.363 177.584 -0.161 0.000 1.163 171 A CA 0.858 52.780 52.037 -0.192 0.000 0.646 171 A CB -0.115 18.661 19.000 -0.372 0.000 0.806 171 A HN 0.630 nan 8.150 nan 0.000 0.448 172 F N 0.025 119.995 119.950 0.034 0.000 2.413 172 F HA 0.438 4.966 4.527 0.001 0.000 0.359 172 F C 1.233 177.023 175.800 -0.017 0.000 1.122 172 F CA -0.709 57.289 58.000 -0.002 0.000 1.160 172 F CB 0.992 39.989 39.000 -0.005 0.000 1.146 172 F HN -0.035 nan 8.300 nan 0.000 0.514 173 R N 1.898 122.492 120.500 0.158 0.000 2.193 173 R HA 0.344 4.685 4.340 0.002 0.000 0.213 173 R C 0.267 176.588 176.300 0.034 0.000 1.055 173 R CA 0.479 56.620 56.100 0.068 0.000 0.995 173 R CB -0.006 30.314 30.300 0.033 0.000 0.893 173 R HN 0.631 nan 8.270 nan 0.000 0.459 174 A N -0.276 122.552 122.820 0.014 0.000 2.610 174 A HA 0.742 5.063 4.320 0.002 0.000 0.291 174 A C -1.339 176.134 177.584 -0.185 0.000 1.086 174 A CA -0.880 51.109 52.037 -0.079 0.000 0.677 174 A CB 1.384 20.314 19.000 -0.116 0.000 1.278 174 A HN 0.129 nan 8.150 nan 0.000 0.414 175 R N 0.260 120.584 120.500 -0.293 0.000 2.532 175 R HA 0.670 5.011 4.340 0.002 0.000 0.297 175 R C -1.671 174.135 176.300 -0.823 0.000 0.984 175 R CA -0.460 55.308 56.100 -0.553 0.000 0.884 175 R CB 1.915 31.942 30.300 -0.456 0.000 1.182 175 R HN 0.569 nan 8.270 nan 0.000 0.442 176 L N 3.662 124.333 121.223 -0.920 0.000 2.362 176 L HA 0.612 4.954 4.340 0.002 0.000 0.275 176 L C -0.825 175.621 176.870 -0.707 0.000 0.998 176 L CA -0.718 53.631 54.840 -0.819 0.000 0.820 176 L CB 1.102 42.575 42.059 -0.976 0.000 1.270 176 L HN 0.438 nan 8.230 nan 0.000 0.415 177 F N 0.003 119.994 119.950 0.069 0.000 2.656 177 F HA 0.515 5.044 4.527 0.003 0.000 0.394 177 F C 1.516 177.399 175.800 0.138 0.000 1.168 177 F CA -0.947 57.114 58.000 0.102 0.000 1.135 177 F CB 0.405 39.425 39.000 0.034 0.000 1.480 177 F HN 0.301 nan 8.300 nan 0.000 0.500 178 R N 0.430 121.090 120.500 0.267 0.000 2.134 178 R HA -0.242 4.099 4.340 0.002 0.000 0.248 178 R C 1.624 178.014 176.300 0.151 0.000 1.143 178 R CA 2.478 58.616 56.100 0.063 0.000 0.957 178 R CB -0.341 29.882 30.300 -0.129 0.000 0.867 178 R HN 0.698 nan 8.270 nan 0.000 0.441 179 E N -0.537 119.769 120.200 0.177 0.000 2.209 179 E HA -0.121 4.231 4.350 0.002 0.000 0.196 179 E C 1.737 178.465 176.600 0.214 0.000 0.993 179 E CA 1.568 58.074 56.400 0.177 0.000 0.819 179 E CB -0.061 29.728 29.700 0.148 0.000 0.745 179 E HN 0.204 nan 8.360 nan 0.000 0.477 180 S N -0.359 115.493 115.700 0.253 0.000 2.558 180 S HA 0.064 4.535 4.470 0.002 0.000 0.217 180 S C 0.621 175.487 174.600 0.443 0.000 0.975 180 S CA -0.218 58.150 58.200 0.279 0.000 0.912 180 S CB -0.022 63.260 63.200 0.136 0.000 0.776 180 S HN 0.276 nan 8.310 nan 0.000 0.526 181 C N 1.713 121.260 119.300 0.411 0.000 2.520 181 C HA 0.483 4.944 4.460 0.002 0.000 0.376 181 C C 0.683 175.877 174.990 0.340 0.000 1.268 181 C CA -0.862 58.354 59.018 0.330 0.000 2.414 181 C CB 0.497 28.407 27.740 0.284 0.000 2.521 181 C HN 0.162 nan 8.230 nan 0.000 0.618 182 V N 2.655 122.732 119.914 0.272 0.000 2.370 182 V HA 0.207 4.328 4.120 0.002 0.000 0.279 182 V C -0.203 176.040 176.094 0.248 0.000 1.029 182 V CA -0.226 62.235 62.300 0.269 0.000 0.870 182 V CB 0.753 32.738 31.823 0.270 0.000 0.984 182 V HN 0.673 nan 8.190 nan 0.000 0.451 183 F N 5.917 125.902 119.950 0.058 0.000 2.434 183 F HA 0.330 4.858 4.527 0.003 0.000 0.358 183 F C 0.187 175.995 175.800 0.012 0.000 1.136 183 F CA -0.110 57.803 58.000 -0.145 0.000 1.157 183 F CB -0.199 38.665 39.000 -0.226 0.000 1.167 183 F HN 0.550 nan 8.300 nan 0.000 0.539 184 H N 7.265 126.037 119.070 -0.497 0.000 2.727 184 H HA 0.289 4.846 4.556 0.002 0.000 0.330 184 H C -0.143 174.876 175.328 -0.514 0.000 0.986 184 H CA -0.885 54.943 56.048 -0.368 0.000 1.251 184 H CB 0.787 30.505 29.762 -0.074 0.000 1.493 184 H HN 0.782 nan 8.280 nan 0.000 0.515 185 R N 3.292 123.323 120.500 -0.782 0.000 2.884 185 R HA -0.226 4.115 4.340 0.002 0.000 0.251 185 R C 0.606 176.580 176.300 -0.544 0.000 0.870 185 R CA 1.079 56.803 56.100 -0.627 0.000 0.647 185 R CB -2.570 27.392 30.300 -0.563 0.000 1.415 185 R HN 0.993 nan 8.270 nan 0.000 0.513 186 G N 0.174 108.537 108.800 -0.730 0.000 2.220 186 G HA2 -0.396 3.565 3.960 0.002 0.000 0.269 186 G HA3 -0.396 3.565 3.960 0.002 0.000 0.269 186 G C -0.075 174.673 174.900 -0.254 0.000 0.977 186 G CA 0.725 45.599 45.100 -0.378 0.000 0.634 186 G HN 0.759 nan 8.290 nan 0.000 0.539 187 N N -1.008 117.438 118.700 -0.423 0.000 2.269 187 N HA 0.588 5.329 4.740 0.002 0.000 0.304 187 N C -1.200 174.213 175.510 -0.161 0.000 1.072 187 N CA -0.798 52.152 53.050 -0.166 0.000 0.802 187 N CB 1.170 39.579 38.487 -0.130 0.000 1.348 187 N HN 0.111 nan 8.380 nan 0.000 0.484 188 Y N 1.008 121.395 120.300 0.145 0.000 2.452 188 Y HA 0.254 4.805 4.550 0.002 0.000 0.348 188 Y C 0.037 175.908 175.900 -0.047 0.000 0.985 188 Y CA -0.566 57.623 58.100 0.147 0.000 1.214 188 Y CB 0.511 39.051 38.460 0.134 0.000 1.136 188 Y HN 0.154 nan 8.280 nan 0.000 0.523 189 V N 4.355 124.258 119.914 -0.018 0.000 2.481 189 V HA 0.266 4.388 4.120 0.002 0.000 0.286 189 V C -0.161 175.818 176.094 -0.192 0.000 1.042 189 V CA -1.319 60.850 62.300 -0.219 0.000 0.928 189 V CB 1.475 32.941 31.823 -0.595 0.000 0.986 189 V HN 0.472 nan 8.190 nan 0.000 0.462 190 K N 2.784 123.010 120.400 -0.289 0.000 2.150 190 K HA 0.207 4.528 4.320 0.002 0.000 0.261 190 K C -0.135 176.437 176.600 -0.047 0.000 1.127 190 K CA -0.066 55.927 56.287 -0.490 0.000 0.989 190 K CB -0.267 31.841 32.500 -0.654 0.000 1.475 190 K HN 0.551 nan 8.250 nan 0.000 0.391 191 D N 3.462 123.960 120.400 0.162 0.000 2.416 191 D HA -0.002 4.639 4.640 0.002 0.000 0.240 191 D C 0.789 177.249 176.300 0.268 0.000 1.250 191 D CA 0.038 54.276 54.000 0.397 0.000 0.967 191 D CB 0.384 41.477 40.800 0.487 0.000 1.059 191 D HN 0.415 nan 8.370 nan 0.000 0.512 192 L N 2.450 123.630 121.223 -0.071 0.000 2.263 192 L HA -0.221 4.121 4.340 0.002 0.000 0.216 192 L C 2.350 179.138 176.870 -0.137 0.000 1.111 192 L CA 1.232 55.931 54.840 -0.235 0.000 0.773 192 L CB -0.567 41.137 42.059 -0.592 0.000 0.906 192 L HN 0.371 nan 8.230 nan 0.000 0.439 193 S N -0.429 115.281 115.700 0.017 0.000 2.515 193 S HA -0.102 4.369 4.470 0.002 0.000 0.231 193 S C 1.903 176.597 174.600 0.157 0.000 0.987 193 S CA 0.345 58.633 58.200 0.147 0.000 0.936 193 S CB -0.188 63.198 63.200 0.310 0.000 0.766 193 S HN 0.435 nan 8.310 nan 0.000 0.528 194 R N -0.328 120.289 120.500 0.195 0.000 2.297 194 R HA 0.272 4.613 4.340 0.002 0.000 0.197 194 R C 1.461 177.860 176.300 0.165 0.000 0.943 194 R CA 0.052 56.311 56.100 0.265 0.000 1.038 194 R CB -0.300 30.156 30.300 0.260 0.000 0.957 194 R HN 0.288 nan 8.270 nan 0.000 0.484 195 L N -0.021 121.196 121.223 -0.010 0.000 1.989 195 L HA -0.049 4.292 4.340 0.002 0.000 0.211 195 L C 1.415 178.097 176.870 -0.313 0.000 1.071 195 L CA 2.475 57.239 54.840 -0.126 0.000 0.749 195 L CB -0.696 41.288 42.059 -0.126 0.000 0.890 195 L HN 0.482 nan 8.230 nan 0.000 0.431 196 G N -1.386 106.994 108.800 -0.701 0.000 2.145 196 G HA2 -0.167 3.795 3.960 0.002 0.000 0.176 196 G HA3 -0.167 3.795 3.960 0.002 0.000 0.176 196 G C 0.270 174.835 174.900 -0.558 0.000 1.013 196 G CA -0.229 44.090 45.100 -1.302 0.000 0.689 196 G HN 0.208 nan 8.290 nan 0.000 0.506 197 R N 0.031 120.317 120.500 -0.356 0.000 2.873 197 R HA 0.479 4.821 4.340 0.002 0.000 0.264 197 R C -0.966 175.250 176.300 -0.141 0.000 1.026 197 R CA -0.974 55.012 56.100 -0.191 0.000 1.002 197 R CB 0.873 31.091 30.300 -0.136 0.000 1.174 197 R HN 0.214 nan 8.270 nan 0.000 0.488 198 D N 2.028 122.378 120.400 -0.084 0.000 2.339 198 D HA 0.037 4.678 4.640 0.002 0.000 0.256 198 D C 1.215 177.485 176.300 -0.050 0.000 1.214 198 D CA 0.011 53.984 54.000 -0.044 0.000 0.877 198 D CB 0.876 41.660 40.800 -0.027 0.000 1.111 198 D HN 0.381 nan 8.370 nan 0.000 0.478 199 L N 3.732 124.949 121.223 -0.011 0.000 2.349 199 L HA -0.163 4.179 4.340 0.002 0.000 0.220 199 L C 2.219 178.981 176.870 -0.180 0.000 1.130 199 L CA 0.818 55.646 54.840 -0.020 0.000 0.791 199 L CB -0.173 41.976 42.059 0.151 0.000 0.918 199 L HN 0.293 nan 8.230 nan 0.000 0.444 200 R N 0.068 120.490 120.500 -0.129 0.000 2.237 200 R HA -0.047 4.295 4.340 0.002 0.000 0.219 200 R C 0.929 177.076 176.300 -0.255 0.000 1.080 200 R CA 0.784 56.723 56.100 -0.269 0.000 0.995 200 R CB -0.057 30.216 30.300 -0.044 0.000 0.875 200 R HN 0.291 nan 8.270 nan 0.000 0.462 201 R N 0.236 120.641 120.500 -0.159 0.000 2.903 201 R HA 0.285 4.626 4.340 0.002 0.000 0.363 201 R C -1.263 174.979 176.300 -0.096 0.000 1.161 201 R CA -0.148 55.889 56.100 -0.105 0.000 1.109 201 R CB 1.299 31.567 30.300 -0.053 0.000 1.399 201 R HN -0.096 nan 8.270 nan 0.000 0.587 202 V N 1.476 121.303 119.914 -0.144 0.000 2.841 202 V HA 0.525 4.647 4.120 0.002 0.000 0.310 202 V C -0.588 175.428 176.094 -0.130 0.000 1.090 202 V CA -0.786 61.443 62.300 -0.118 0.000 0.930 202 V CB 2.898 34.657 31.823 -0.108 0.000 1.014 202 V HN 0.238 nan 8.190 nan 0.000 0.425 203 L N 4.417 125.574 121.223 -0.111 0.000 2.393 203 L HA 0.704 5.045 4.340 0.002 0.000 0.260 203 L C -1.053 175.787 176.870 -0.051 0.000 1.002 203 L CA -0.643 54.144 54.840 -0.088 0.000 0.818 203 L CB 2.596 44.599 42.059 -0.094 0.000 1.369 203 L HN 0.616 nan 8.230 nan 0.000 0.412 204 I N 2.300 122.851 120.570 -0.032 0.000 2.498 204 I HA 0.467 4.638 4.170 0.002 0.000 0.290 204 I C -1.676 174.460 176.117 0.032 0.000 1.032 204 I CA -0.728 60.575 61.300 0.006 0.000 1.073 204 I CB 2.086 40.092 38.000 0.010 0.000 1.251 204 I HN 0.483 nan 8.210 nan 0.000 0.426 205 L N 8.135 129.425 121.223 0.111 0.000 2.324 205 L HA 0.621 4.962 4.340 0.002 0.000 0.274 205 L C -1.421 175.549 176.870 0.168 0.000 1.012 205 L CA 0.245 55.192 54.840 0.177 0.000 0.859 205 L CB 0.725 42.941 42.059 0.261 0.000 1.224 205 L HN 0.581 nan 8.230 nan 0.000 0.429 206 D N 2.347 122.867 120.400 0.200 0.000 2.819 206 D HA 0.224 4.865 4.640 0.002 0.000 0.232 206 D C 0.463 176.897 176.300 0.225 0.000 1.160 206 D CA -0.243 53.888 54.000 0.219 0.000 0.858 206 D CB 1.764 42.733 40.800 0.281 0.000 1.610 206 D HN 0.636 nan 8.370 nan 0.000 0.481 207 N N 1.020 119.807 118.700 0.144 0.000 2.457 207 N HA -0.101 4.640 4.740 0.002 0.000 0.180 207 N C 0.178 175.745 175.510 0.095 0.000 1.050 207 N CA 0.007 53.126 53.050 0.116 0.000 0.906 207 N CB 0.334 38.866 38.487 0.075 0.000 0.968 207 N HN 0.092 nan 8.380 nan 0.000 0.445 208 S N 1.056 116.793 115.700 0.062 0.000 2.498 208 S HA 0.410 4.882 4.470 0.002 0.000 0.324 208 S C -1.954 172.512 174.600 -0.222 0.000 1.071 208 S CA -1.613 56.569 58.200 -0.030 0.000 1.113 208 S CB 1.670 64.854 63.200 -0.027 0.000 0.976 208 S HN -0.153 nan 8.310 nan 0.000 0.462 209 P HA -0.055 nan 4.420 nan 0.000 0.219 209 P C 1.244 178.080 177.300 -0.773 0.000 1.146 209 P CA 1.077 63.757 63.100 -0.699 0.000 0.808 209 P CB 0.119 31.685 31.700 -0.224 0.000 0.779 210 A N -0.842 121.745 122.820 -0.388 0.000 2.070 210 A HA -0.148 4.174 4.320 0.002 0.000 0.220 210 A C 2.242 179.635 177.584 -0.318 0.000 1.159 210 A CA 1.744 53.609 52.037 -0.286 0.000 0.656 210 A CB -1.350 17.556 19.000 -0.155 0.000 0.800 210 A HN 0.130 nan 8.150 nan 0.000 0.453 211 S N -0.946 114.540 115.700 -0.357 0.000 2.383 211 S HA -0.114 4.358 4.470 0.002 0.000 0.227 211 S C 0.979 175.475 174.600 -0.173 0.000 1.026 211 S CA 1.418 59.480 58.200 -0.229 0.000 0.981 211 S CB -0.410 62.725 63.200 -0.109 0.000 0.818 211 S HN 0.941 nan 8.310 nan 0.000 0.472 212 Y N -0.215 120.057 120.300 -0.046 0.000 2.722 212 Y HA 0.580 5.132 4.550 0.003 0.000 0.314 212 Y C 1.098 177.028 175.900 0.051 0.000 1.008 212 Y CA -1.071 57.042 58.100 0.022 0.000 1.294 212 Y CB -1.148 37.357 38.460 0.074 0.000 1.231 212 Y HN -0.000 nan 8.280 nan 0.000 0.558 213 V N -3.063 116.812 119.914 -0.064 0.000 2.594 213 V HA -0.208 3.913 4.120 0.002 0.000 0.253 213 V C 1.449 177.686 176.094 0.238 0.000 1.069 213 V CA 1.483 63.796 62.300 0.022 0.000 1.082 213 V CB -0.817 30.961 31.823 -0.074 0.000 0.680 213 V HN 0.345 nan 8.190 nan 0.000 0.469 214 F N 1.270 121.259 119.950 0.065 0.000 2.615 214 F HA 0.248 4.775 4.527 0.001 0.000 0.297 214 F C 1.076 176.612 175.800 -0.441 0.000 1.124 214 F CA 0.299 58.208 58.000 -0.153 0.000 1.451 214 F CB -0.868 38.052 39.000 -0.135 0.000 1.103 214 F HN 0.456 nan 8.300 nan 0.000 0.569 215 H N -1.363 117.901 119.070 0.324 0.000 2.823 215 H HA 0.198 4.755 4.556 0.001 0.000 0.222 215 H C -1.832 173.634 175.328 0.231 0.000 1.414 215 H CA -1.489 54.709 56.048 0.250 0.000 1.289 215 H CB 0.025 29.924 29.762 0.228 0.000 1.970 215 H HN -0.159 nan 8.280 nan 0.000 0.517 216 P HA -0.150 nan 4.420 nan 0.000 0.223 216 P C 0.232 177.620 177.300 0.148 0.000 1.144 216 P CA 1.100 64.376 63.100 0.294 0.000 0.783 216 P CB 0.583 32.440 31.700 0.263 0.000 0.771 217 D N -0.448 120.065 120.400 0.187 0.000 2.328 217 D HA 0.027 4.669 4.640 0.002 0.000 0.226 217 D C 0.671 177.147 176.300 0.294 0.000 1.066 217 D CA 0.351 54.481 54.000 0.216 0.000 0.861 217 D CB -0.220 40.685 40.800 0.174 0.000 0.912 217 D HN 0.278 nan 8.370 nan 0.000 0.521 218 N N -0.234 118.570 118.700 0.173 0.000 2.171 218 N HA 0.147 4.888 4.740 0.002 0.000 0.212 218 N C -0.015 175.449 175.510 -0.077 0.000 1.184 218 N CA -0.157 52.927 53.050 0.057 0.000 0.888 218 N CB 1.100 39.625 38.487 0.063 0.000 1.038 218 N HN -0.042 nan 8.380 nan 0.000 0.517 219 A N 0.601 123.301 122.820 -0.199 0.000 2.328 219 A HA 0.490 4.811 4.320 0.002 0.000 0.284 219 A C -0.227 177.227 177.584 -0.218 0.000 1.160 219 A CA -0.252 51.516 52.037 -0.448 0.000 0.818 219 A CB 0.476 18.716 19.000 -1.266 0.000 1.087 219 A HN 0.025 nan 8.150 nan 0.000 0.504 220 V N 6.322 126.161 119.914 -0.125 0.000 2.250 220 V HA 0.251 4.372 4.120 0.002 0.000 0.268 220 V C -1.978 174.114 176.094 -0.003 0.000 1.043 220 V CA -1.322 60.970 62.300 -0.014 0.000 0.814 220 V CB 0.735 32.611 31.823 0.089 0.000 1.072 220 V HN 0.884 nan 8.190 nan 0.000 0.451 221 P HA 0.155 nan 4.420 nan 0.000 0.268 221 P C -0.646 176.690 177.300 0.059 0.000 1.208 221 P CA 0.401 63.543 63.100 0.071 0.000 0.777 221 P CB 2.241 33.996 31.700 0.091 0.000 0.875 222 V N 1.322 121.292 119.914 0.094 0.000 2.932 222 V HA 0.615 4.737 4.120 0.002 0.000 0.307 222 V C -0.662 175.481 176.094 0.081 0.000 1.147 222 V CA -0.874 61.467 62.300 0.068 0.000 0.951 222 V CB 1.969 33.832 31.823 0.067 0.000 1.031 222 V HN 0.841 nan 8.190 nan 0.000 0.426 223 A N 4.165 127.029 122.820 0.074 0.000 2.445 223 A HA 0.616 4.937 4.320 0.002 0.000 0.242 223 A C 0.564 178.219 177.584 0.119 0.000 1.075 223 A CA 0.255 52.350 52.037 0.098 0.000 0.777 223 A CB 0.111 19.172 19.000 0.101 0.000 1.013 223 A HN 1.196 nan 8.150 nan 0.000 0.493 224 S N 0.655 116.430 115.700 0.124 0.000 2.533 224 S HA 0.230 4.702 4.470 0.002 0.000 0.282 224 S C -0.558 174.102 174.600 0.101 0.000 1.304 224 S CA 0.214 58.456 58.200 0.070 0.000 1.063 224 S CB 0.132 63.396 63.200 0.107 0.000 0.881 224 S HN 0.648 nan 8.310 nan 0.000 0.493 225 W N 3.464 124.615 121.300 -0.249 0.000 2.606 225 W HA 0.624 5.285 4.660 0.001 0.000 0.332 225 W C -0.802 175.417 176.519 -0.500 0.000 1.052 225 W CA -0.937 56.308 57.345 -0.168 0.000 1.223 225 W CB 0.657 30.077 29.460 -0.068 0.000 1.383 225 W HN 0.644 nan 8.180 nan 0.000 0.524 226 F N 1.344 120.662 119.950 -1.054 0.000 2.496 226 F HA 0.142 4.670 4.527 0.001 0.000 0.274 226 F C 1.172 176.099 175.800 -1.455 0.000 0.924 226 F CA 0.447 57.727 58.000 -1.201 0.000 1.147 226 F CB 0.299 38.769 39.000 -0.883 0.000 0.969 226 F HN 0.291 nan 8.300 nan 0.000 0.749 227 D N -2.630 116.996 120.400 -1.290 0.000 2.656 227 D HA 0.035 4.677 4.640 0.002 0.000 0.384 227 D C -0.423 175.716 176.300 -0.268 0.000 1.347 227 D CA -0.177 53.340 54.000 -0.805 0.000 0.970 227 D CB -1.664 38.968 40.800 -0.281 0.000 1.549 227 D HN -0.005 nan 8.370 nan 0.000 0.401 228 N N 1.586 120.142 118.700 -0.240 0.000 2.400 228 N HA 0.002 4.743 4.740 0.002 0.000 0.278 228 N C 0.795 176.594 175.510 0.482 0.000 1.247 228 N CA 0.052 53.199 53.050 0.160 0.000 0.970 228 N CB 0.366 38.948 38.487 0.159 0.000 1.312 228 N HN 0.024 nan 8.380 nan 0.000 0.488 229 M N 1.146 120.943 119.600 0.329 0.000 2.700 229 M HA -0.018 4.463 4.480 0.002 0.000 0.249 229 M C 0.840 177.265 176.300 0.208 0.000 1.082 229 M CA 0.551 56.030 55.300 0.299 0.000 1.077 229 M CB -0.862 31.854 32.600 0.193 0.000 1.477 229 M HN 0.390 nan 8.290 nan 0.000 0.529 230 S N -0.443 115.378 115.700 0.202 0.000 2.556 230 S HA 0.025 4.496 4.470 0.002 0.000 0.216 230 S C 0.616 175.311 174.600 0.158 0.000 0.970 230 S CA -0.394 57.893 58.200 0.146 0.000 0.912 230 S CB 0.273 63.537 63.200 0.107 0.000 0.790 230 S HN 0.487 nan 8.310 nan 0.000 0.504 231 D N 2.411 122.945 120.400 0.224 0.000 2.449 231 D HA -0.009 4.632 4.640 0.002 0.000 0.236 231 D C 0.541 176.905 176.300 0.107 0.000 1.149 231 D CA 0.938 55.049 54.000 0.186 0.000 0.878 231 D CB 0.867 41.823 40.800 0.259 0.000 1.198 231 D HN 0.313 nan 8.370 nan 0.000 0.446 232 T N -0.550 114.031 114.554 0.045 0.000 3.488 232 T HA 0.079 4.431 4.350 0.002 0.000 0.312 232 T C 1.081 175.754 174.700 -0.045 0.000 0.931 232 T CA -0.393 61.680 62.100 -0.045 0.000 0.982 232 T CB 0.083 68.907 68.868 -0.072 0.000 1.198 232 T HN 0.455 nan 8.240 nan 0.000 0.545 233 E N 1.601 121.785 120.200 -0.027 0.000 2.085 233 E HA -0.048 4.303 4.350 0.002 0.000 0.194 233 E C 1.776 178.323 176.600 -0.088 0.000 0.994 233 E CA 1.387 57.763 56.400 -0.039 0.000 0.801 233 E CB -0.402 29.284 29.700 -0.023 0.000 0.743 233 E HN 0.596 nan 8.360 nan 0.000 0.453 234 L N 0.166 121.282 121.223 -0.178 0.000 2.046 234 L HA -0.209 4.133 4.340 0.002 0.000 0.208 234 L C 2.823 179.657 176.870 -0.062 0.000 1.077 234 L CA 1.548 56.174 54.840 -0.357 0.000 0.747 234 L CB -0.795 40.949 42.059 -0.525 0.000 0.896 234 L HN 0.406 nan 8.230 nan 0.000 0.432 235 H N 0.570 119.561 119.070 -0.133 0.000 2.321 235 H HA -0.175 4.383 4.556 0.003 0.000 0.300 235 H C 1.380 176.692 175.328 -0.026 0.000 1.087 235 H CA 1.871 57.844 56.048 -0.124 0.000 1.319 235 H CB 0.259 29.713 29.762 -0.513 0.000 1.379 235 H HN 0.347 nan 8.280 nan 0.000 0.501 236 D N 0.539 120.907 120.400 -0.053 0.000 2.312 236 D HA -0.055 4.586 4.640 0.002 0.000 0.211 236 D C 2.343 178.645 176.300 0.004 0.000 0.964 236 D CA 0.186 54.155 54.000 -0.053 0.000 0.877 236 D CB 0.058 40.861 40.800 0.005 0.000 0.924 236 D HN 0.414 nan 8.370 nan 0.000 0.515 237 L N 0.093 121.368 121.223 0.086 0.000 2.270 237 L HA 0.007 4.349 4.340 0.002 0.000 0.210 237 L C 2.327 179.437 176.870 0.399 0.000 1.104 237 L CA 0.158 55.134 54.840 0.227 0.000 0.804 237 L CB -0.089 42.180 42.059 0.349 0.000 0.937 237 L HN 0.002 nan 8.230 nan 0.000 0.450 238 L N 0.152 121.588 121.223 0.354 0.000 2.021 238 L HA -0.230 4.112 4.340 0.002 0.000 0.215 238 L C -0.196 176.802 176.870 0.214 0.000 1.074 238 L CA 1.834 56.866 54.840 0.320 0.000 0.760 238 L CB -1.743 40.386 42.059 0.116 0.000 0.889 238 L HN 0.229 nan 8.230 nan 0.000 0.433 239 P HA -0.236 nan 4.420 nan 0.000 0.215 239 P C 1.545 178.925 177.300 0.133 0.000 1.157 239 P CA 1.425 64.575 63.100 0.083 0.000 0.874 239 P CB -0.083 31.645 31.700 0.047 0.000 0.790 240 F N -0.677 119.263 119.950 -0.016 0.000 2.095 240 F HA -0.185 4.341 4.527 -0.001 0.000 0.298 240 F C 1.961 177.722 175.800 -0.065 0.000 1.104 240 F CA 1.472 59.413 58.000 -0.099 0.000 1.232 240 F CB -1.084 37.776 39.000 -0.233 0.000 0.987 240 F HN -0.211 nan 8.300 nan 0.000 0.475 241 F N 0.767 120.748 119.950 0.053 0.000 2.216 241 F HA -0.133 4.402 4.527 0.013 0.000 0.300 241 F C 2.461 178.303 175.800 0.069 0.000 1.085 241 F CA 1.603 59.644 58.000 0.067 0.000 1.326 241 F CB -0.954 38.199 39.000 0.254 0.000 1.027 241 F HN 0.036 nan 8.300 nan 0.000 0.497 242 E N 0.355 120.652 120.200 0.161 0.000 2.077 242 E HA -0.253 4.098 4.350 0.002 0.000 0.193 242 E C 2.215 178.789 176.600 -0.044 0.000 0.989 242 E CA 1.512 57.923 56.400 0.018 0.000 0.800 242 E CB -0.312 29.391 29.700 0.006 0.000 0.746 242 E HN 0.503 nan 8.360 nan 0.000 0.452 243 Q N -0.203 119.555 119.800 -0.070 0.000 2.079 243 Q HA -0.122 4.219 4.340 0.002 0.000 0.200 243 Q C 2.222 178.137 176.000 -0.142 0.000 0.974 243 Q CA 1.268 57.007 55.803 -0.106 0.000 0.840 243 Q CB -0.108 28.566 28.738 -0.108 0.000 0.898 243 Q HN 0.375 nan 8.270 nan 0.000 0.430 244 L N 1.029 122.116 121.223 -0.227 0.000 2.083 244 L HA -0.149 4.192 4.340 0.002 0.000 0.209 244 L C 2.684 179.572 176.870 0.030 0.000 1.083 244 L CA 1.304 56.045 54.840 -0.164 0.000 0.752 244 L CB -0.562 41.327 42.059 -0.283 0.000 0.899 244 L HN 0.353 nan 8.230 nan 0.000 0.433 245 S N -0.291 115.452 115.700 0.071 0.000 2.440 245 S HA -0.195 4.277 4.470 0.002 0.000 0.238 245 S C 1.965 176.503 174.600 -0.104 0.000 1.010 245 S CA 0.858 59.001 58.200 -0.095 0.000 0.972 245 S CB -0.287 62.591 63.200 -0.537 0.000 0.774 245 S HN 0.433 nan 8.310 nan 0.000 0.501 246 R N 0.978 121.429 120.500 -0.082 0.000 2.112 246 R HA 0.201 4.543 4.340 0.002 0.000 0.216 246 R C 1.141 177.412 176.300 -0.049 0.000 1.080 246 R CA 0.713 56.770 56.100 -0.071 0.000 0.996 246 R CB -0.470 29.790 30.300 -0.067 0.000 0.902 246 R HN 0.529 nan 8.270 nan 0.000 0.449 247 V N 1.402 121.290 119.914 -0.043 0.000 3.287 247 V HA -0.032 4.090 4.120 0.002 0.000 0.306 247 V C 0.273 176.351 176.094 -0.027 0.000 1.103 247 V CA 0.069 62.350 62.300 -0.033 0.000 1.159 247 V CB 0.863 32.664 31.823 -0.037 0.000 1.036 247 V HN 0.321 nan 8.190 nan 0.000 0.487 248 D N -0.482 119.906 120.400 -0.021 0.000 2.398 248 D HA 0.220 4.861 4.640 0.002 0.000 0.210 248 D C -0.028 176.258 176.300 -0.023 0.000 1.094 248 D CA 0.266 54.255 54.000 -0.019 0.000 0.839 248 D CB 0.128 40.921 40.800 -0.012 0.000 0.963 248 D HN 0.695 nan 8.370 nan 0.000 0.506 249 D N 0.625 121.009 120.400 -0.026 0.000 2.478 249 D HA 0.015 4.657 4.640 0.002 0.000 0.240 249 D C 1.352 177.616 176.300 -0.060 0.000 1.364 249 D CA -0.584 53.392 54.000 -0.039 0.000 0.987 249 D CB 1.941 42.758 40.800 0.027 0.000 1.328 249 D HN -0.130 nan 8.370 nan 0.000 0.584 250 V N 2.940 122.759 119.914 -0.158 0.000 2.469 250 V HA -0.216 3.905 4.120 0.002 0.000 0.251 250 V C 1.700 177.766 176.094 -0.048 0.000 1.064 250 V CA 1.233 63.446 62.300 -0.144 0.000 1.066 250 V CB -1.214 30.478 31.823 -0.218 0.000 0.667 250 V HN 0.458 nan 8.190 nan 0.000 0.461 251 Y N 2.724 123.036 120.300 0.020 0.000 2.207 251 Y HA -0.163 4.386 4.550 -0.002 0.000 0.287 251 Y C 3.174 179.088 175.900 0.024 0.000 1.156 251 Y CA 1.404 59.519 58.100 0.026 0.000 1.182 251 Y CB -1.343 37.133 38.460 0.027 0.000 0.979 251 Y HN 0.555 nan 8.280 nan 0.000 0.521 252 S N -0.234 115.566 115.700 0.167 0.000 2.420 252 S HA -0.159 4.313 4.470 0.002 0.000 0.237 252 S C 1.791 176.439 174.600 0.080 0.000 1.023 252 S CA 1.725 59.985 58.200 0.101 0.000 0.991 252 S CB -1.154 62.083 63.200 0.063 0.000 0.792 252 S HN 0.328 nan 8.310 nan 0.000 0.488 253 V N -2.325 117.636 119.914 0.078 0.000 3.635 253 V HA 0.462 4.583 4.120 0.002 0.000 0.266 253 V C 1.704 177.868 176.094 0.117 0.000 1.316 253 V CA 0.129 62.478 62.300 0.081 0.000 1.060 253 V CB -0.568 31.286 31.823 0.052 0.000 0.820 253 V HN 0.427 nan 8.190 nan 0.000 0.447 254 L N 0.224 121.524 121.223 0.129 0.000 2.607 254 L HA 0.482 4.823 4.340 0.002 0.000 0.228 254 L C 0.829 177.775 176.870 0.127 0.000 1.123 254 L CA -0.330 54.594 54.840 0.139 0.000 0.890 254 L CB 0.091 42.238 42.059 0.146 0.000 1.103 254 L HN 0.406 nan 8.230 nan 0.000 0.468 255 R N 1.242 121.813 120.500 0.118 0.000 1.282 255 R HA -0.208 4.134 4.340 0.002 0.000 0.415 255 R C -0.652 175.691 176.300 0.071 0.000 1.333 255 R CA 0.521 56.669 56.100 0.080 0.000 1.160 255 R CB -0.596 29.737 30.300 0.055 0.000 3.395 255 R HN 0.444 nan 8.270 nan 0.000 0.494 256 Q N 0.000 119.809 119.800 0.015 0.000 2.315 256 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 256 Q CA 0.000 55.735 55.803 -0.113 0.000 1.022 256 Q CB 0.000 28.534 28.738 -0.340 0.000 1.108 256 Q HN 0.000 nan 8.270 nan 0.000 0.481