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 1oay_1_J DATA FIRST_RESID 2 DATA SEQUENCE VQLQQSGAEL VKPGASVKLS cKASGYTFTS YWMHWVKQRP GRGLEWIGRI DATA SEQUENCE DPNGGGTKYN LKFKSKATLT VDKPSSTAYM QLSSLTSEDS AVYYcARMWY DATA SEQUENCE YGTYYFDYWG QGTTLTVSSA A 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.893 176.094 -0.335 0.000 1.182 2 V CA 0.000 62.007 62.300 -0.488 0.000 1.235 2 V CB 0.000 31.017 31.823 -1.343 0.000 1.184 3 Q N 4.556 124.292 119.800 -0.106 0.000 2.289 3 Q HA 0.689 5.028 4.340 -0.000 0.000 0.270 3 Q C -1.452 174.576 176.000 0.047 0.000 1.038 3 Q CA -0.680 55.118 55.803 -0.009 0.000 0.812 3 Q CB 3.308 32.052 28.738 0.011 0.000 1.300 3 Q HN 0.678 nan 8.270 nan 0.000 0.427 4 L N 2.587 123.853 121.223 0.071 0.000 2.356 4 L HA 0.323 4.663 4.340 -0.000 0.000 0.264 4 L C -0.343 176.560 176.870 0.056 0.000 1.029 4 L CA -0.529 54.354 54.840 0.071 0.000 0.897 4 L CB 1.067 43.173 42.059 0.077 0.000 1.256 4 L HN 0.407 nan 8.230 nan 0.000 0.444 5 Q N 3.658 123.478 119.800 0.035 0.000 2.406 5 Q HA 0.285 4.625 4.340 -0.000 0.000 0.242 5 Q C -0.395 175.619 176.000 0.023 0.000 1.036 5 Q CA -0.056 55.766 55.803 0.032 0.000 0.904 5 Q CB 1.618 30.369 28.738 0.022 0.000 1.244 5 Q HN 0.585 nan 8.270 nan 0.000 0.478 6 Q N 0.399 120.221 119.800 0.036 0.000 2.316 6 Q HA 0.281 4.621 4.340 -0.000 0.000 0.215 6 Q C 0.438 176.469 176.000 0.052 0.000 1.020 6 Q CA -0.392 55.439 55.803 0.047 0.000 0.970 6 Q CB 0.742 29.515 28.738 0.058 0.000 1.187 6 Q HN 0.630 nan 8.270 nan 0.000 0.546 7 S N -0.623 115.119 115.700 0.070 0.000 2.608 7 S HA 0.418 4.888 4.470 -0.000 0.000 0.261 7 S C 0.463 175.097 174.600 0.056 0.000 1.314 7 S CA -0.528 57.711 58.200 0.064 0.000 0.992 7 S CB 0.657 63.904 63.200 0.078 0.000 0.935 7 S HN 0.687 nan 8.310 nan 0.000 0.564 8 G N -0.270 108.558 108.800 0.048 0.000 2.621 8 G HA2 0.524 4.484 3.960 -0.000 0.000 0.271 8 G HA3 0.524 4.484 3.960 -0.000 0.000 0.271 8 G C 0.154 175.080 174.900 0.043 0.000 1.236 8 G CA -0.587 44.537 45.100 0.040 0.000 0.958 8 G HN 1.252 nan 8.290 nan 0.000 0.512 9 A N -0.294 122.548 122.820 0.036 0.000 2.511 9 A HA 0.465 4.785 4.320 -0.000 0.000 0.242 9 A C 0.284 177.891 177.584 0.038 0.000 1.069 9 A CA 0.166 52.225 52.037 0.036 0.000 0.763 9 A CB 0.198 19.215 19.000 0.029 0.000 1.001 9 A HN 0.500 nan 8.150 nan 0.000 0.498 10 E N 1.234 121.461 120.200 0.045 0.000 2.212 10 E HA 0.479 4.829 4.350 -0.000 0.000 0.268 10 E C -1.296 175.326 176.600 0.037 0.000 0.902 10 E CA -0.482 55.942 56.400 0.041 0.000 0.779 10 E CB 2.150 31.879 29.700 0.047 0.000 1.172 10 E HN 0.582 nan 8.360 nan 0.000 0.409 11 L N 2.945 124.186 121.223 0.029 0.000 2.343 11 L HA 0.438 4.778 4.340 -0.000 0.000 0.278 11 L C -0.913 175.969 176.870 0.021 0.000 0.996 11 L CA -0.901 53.954 54.840 0.025 0.000 0.831 11 L CB 1.436 43.507 42.059 0.021 0.000 1.232 11 L HN 0.314 nan 8.230 nan 0.000 0.413 12 V N 0.961 120.889 119.914 0.022 0.000 2.971 12 V HA 0.543 4.663 4.120 -0.000 0.000 0.309 12 V C -0.516 175.587 176.094 0.015 0.000 1.130 12 V CA -1.178 61.131 62.300 0.015 0.000 0.964 12 V CB 1.934 33.764 31.823 0.013 0.000 1.029 12 V HN 0.601 nan 8.190 nan 0.000 0.427 13 K N 2.526 122.931 120.400 0.009 0.000 2.138 13 K HA 0.505 4.825 4.320 -0.000 0.000 0.251 13 K C -2.618 173.987 176.600 0.007 0.000 1.015 13 K CA -1.540 54.752 56.287 0.008 0.000 0.917 13 K CB 0.498 33.001 32.500 0.004 0.000 1.021 13 K HN 0.539 nan 8.250 nan 0.000 0.485 14 P HA 0.032 nan 4.420 nan 0.000 0.271 14 P C 0.447 177.747 177.300 -0.000 0.000 1.220 14 P CA 0.476 63.580 63.100 0.006 0.000 0.768 14 P CB 0.868 32.573 31.700 0.007 0.000 0.848 15 G N 1.788 110.586 108.800 -0.004 0.000 2.349 15 G HA2 -0.162 3.797 3.960 -0.000 0.000 0.213 15 G HA3 -0.162 3.797 3.960 -0.000 0.000 0.213 15 G C 0.492 175.383 174.900 -0.014 0.000 1.044 15 G CA 0.056 45.150 45.100 -0.010 0.000 0.633 15 G HN 0.831 nan 8.290 nan 0.000 0.506 16 A N 0.231 123.044 122.820 -0.012 0.000 2.280 16 A HA 0.825 5.145 4.320 -0.000 0.000 0.268 16 A C 0.746 178.317 177.584 -0.022 0.000 1.111 16 A CA 1.179 53.206 52.037 -0.017 0.000 0.814 16 A CB 0.569 19.562 19.000 -0.012 0.000 1.093 16 A HN 1.163 nan 8.150 nan 0.000 0.498 17 S N -2.155 113.527 115.700 -0.030 0.000 2.739 17 S HA 0.722 5.192 4.470 -0.000 0.000 0.306 17 S C -0.884 173.692 174.600 -0.039 0.000 1.115 17 S CA -0.459 57.715 58.200 -0.042 0.000 0.985 17 S CB 1.671 64.839 63.200 -0.053 0.000 1.133 17 S HN 1.336 nan 8.310 nan 0.000 0.541 18 V N 1.044 120.924 119.914 -0.055 0.000 3.000 18 V HA 0.541 4.660 4.120 -0.000 0.000 0.300 18 V C -1.781 174.270 176.094 -0.071 0.000 1.251 18 V CA -0.616 61.655 62.300 -0.048 0.000 0.972 18 V CB 2.094 33.898 31.823 -0.031 0.000 1.065 18 V HN 0.790 nan 8.190 nan 0.000 0.431 19 K N 6.143 126.517 120.400 -0.043 0.000 2.425 19 K HA 0.621 4.941 4.320 -0.000 0.000 0.259 19 K C -1.048 175.571 176.600 0.032 0.000 0.978 19 K CA -0.561 55.709 56.287 -0.029 0.000 0.883 19 K CB 1.238 33.724 32.500 -0.023 0.000 1.110 19 K HN 0.675 nan 8.250 nan 0.000 0.436 20 L N 1.708 122.932 121.223 0.000 0.000 2.431 20 L HA 0.458 4.797 4.340 -0.000 0.000 0.260 20 L C 0.585 177.556 176.870 0.168 0.000 1.098 20 L CA -0.604 54.280 54.840 0.073 0.000 0.800 20 L CB 1.483 43.570 42.059 0.046 0.000 1.210 20 L HN 0.684 nan 8.230 nan 0.000 0.465 21 S N -1.042 114.765 115.700 0.178 0.000 2.697 21 S HA 0.616 5.086 4.470 -0.000 0.000 0.289 21 S C -0.945 173.720 174.600 0.109 0.000 1.149 21 S CA -0.760 57.456 58.200 0.027 0.000 0.850 21 S CB 1.973 65.137 63.200 -0.060 0.000 1.151 21 S HN 0.747 nan 8.310 nan 0.000 0.491 22 c N 1.720 120.291 118.600 -0.049 0.000 3.280 22 c HA 0.473 5.043 4.570 -0.000 0.000 0.334 22 c C -0.556 173.487 174.090 -0.078 0.000 0.977 22 c CA -0.492 55.820 56.329 -0.028 0.000 1.264 22 c CB -0.907 41.572 42.510 -0.053 0.000 1.688 22 c HN 1.040 nan 8.230 nan 0.000 0.592 23 K N 3.360 123.705 120.400 -0.091 0.000 2.237 23 K HA 0.518 4.837 4.320 -0.000 0.000 0.283 23 K C 0.675 177.231 176.600 -0.072 0.000 1.080 23 K CA 0.226 56.440 56.287 -0.121 0.000 0.965 23 K CB 0.350 32.794 32.500 -0.094 0.000 1.098 23 K HN 0.805 nan 8.250 nan 0.000 0.434 24 A N 3.143 125.916 122.820 -0.079 0.000 2.351 24 A HA 0.431 4.751 4.320 -0.000 0.000 0.257 24 A C -0.430 177.107 177.584 -0.078 0.000 1.087 24 A CA -0.154 51.902 52.037 0.032 0.000 0.798 24 A CB 0.462 19.593 19.000 0.218 0.000 1.033 24 A HN 0.819 nan 8.150 nan 0.000 0.488 25 S N -0.761 114.949 115.700 0.017 0.000 2.567 25 S HA 0.659 5.128 4.470 -0.000 0.000 0.270 25 S C 0.251 174.901 174.600 0.083 0.000 1.152 25 S CA 0.148 58.330 58.200 -0.030 0.000 0.835 25 S CB 0.973 64.156 63.200 -0.028 0.000 1.115 25 S HN 2.614 nan 8.310 nan 0.000 0.459 26 G N 0.104 108.929 108.800 0.043 0.000 2.157 26 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.248 26 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.248 26 G C -0.291 174.727 174.900 0.196 0.000 0.979 26 G CA 1.079 46.233 45.100 0.090 0.000 0.650 26 G HN 2.197 nan 8.290 nan 0.000 0.529 27 Y N -2.488 117.812 120.300 0.001 0.000 2.764 27 Y HA 0.711 5.261 4.550 -0.000 0.000 0.331 27 Y C -0.027 175.958 175.900 0.141 0.000 1.280 27 Y CA -0.934 57.197 58.100 0.052 0.000 1.065 27 Y CB 0.186 38.637 38.460 -0.015 0.000 1.319 27 Y HN 0.175 nan 8.280 nan 0.000 0.453 28 T N 3.301 117.991 114.554 0.227 0.000 2.751 28 T HA 0.071 4.421 4.350 -0.000 0.000 0.290 28 T C 0.443 175.222 174.700 0.132 0.000 0.919 28 T CA 0.024 62.226 62.100 0.170 0.000 1.136 28 T CB -0.131 68.894 68.868 0.262 0.000 0.875 28 T HN 0.598 nan 8.240 nan 0.000 0.532 29 F N 3.872 123.712 119.950 -0.183 0.000 2.134 29 F HA -0.134 4.393 4.527 -0.000 0.000 0.299 29 F C 2.588 178.464 175.800 0.126 0.000 1.097 29 F CA 1.852 59.760 58.000 -0.154 0.000 1.264 29 F CB -0.687 38.230 39.000 -0.138 0.000 1.001 29 F HN 0.635 nan 8.300 nan 0.000 0.479 30 T N -3.359 111.246 114.554 0.084 0.000 3.035 30 T HA -0.066 4.284 4.350 -0.000 0.000 0.268 30 T C 2.092 176.856 174.700 0.106 0.000 1.109 30 T CA 1.158 63.276 62.100 0.031 0.000 1.119 30 T CB -0.613 68.314 68.868 0.098 0.000 0.900 30 T HN 0.182 nan 8.240 nan 0.000 0.503 31 S N 0.265 116.075 115.700 0.183 0.000 2.428 31 S HA 0.155 4.625 4.470 -0.000 0.000 0.230 31 S C -0.170 174.387 174.600 -0.071 0.000 1.014 31 S CA 0.389 58.640 58.200 0.084 0.000 0.957 31 S CB -0.264 63.020 63.200 0.141 0.000 0.784 31 S HN 0.649 nan 8.310 nan 0.000 0.499 32 Y N -0.646 119.776 120.300 0.204 0.000 2.468 32 Y HA 0.418 4.968 4.550 -0.000 0.000 0.342 32 Y C 0.181 176.213 175.900 0.220 0.000 1.021 32 Y CA -1.784 56.444 58.100 0.214 0.000 1.079 32 Y CB 0.463 39.096 38.460 0.289 0.000 1.226 32 Y HN 0.076 nan 8.280 nan 0.000 0.460 33 W N 1.854 123.285 121.300 0.218 0.000 1.777 33 W HA 0.378 5.038 4.660 -0.001 0.000 0.376 33 W C -0.244 176.307 176.519 0.054 0.000 1.628 33 W CA -1.035 56.293 57.345 -0.029 0.000 1.760 33 W CB 0.182 29.546 29.460 -0.160 0.000 1.367 33 W HN 0.320 nan 8.180 nan 0.000 0.722 34 M N 0.902 120.626 119.600 0.206 0.000 2.210 34 M HA 0.195 4.675 4.480 -0.000 0.000 0.235 34 M C -1.294 175.036 176.300 0.051 0.000 0.974 34 M CA -0.200 55.184 55.300 0.140 0.000 1.043 34 M CB 0.137 32.803 32.600 0.110 0.000 2.331 34 M HN 0.319 nan 8.290 nan 0.000 0.452 35 H N 1.420 120.527 119.070 0.061 0.000 2.581 35 H HA 0.649 5.205 4.556 -0.000 0.000 0.369 35 H C -1.329 173.899 175.328 -0.167 0.000 1.351 35 H CA 0.831 56.946 56.048 0.111 0.000 1.434 35 H CB 0.690 30.668 29.762 0.361 0.000 1.558 35 H HN 0.675 nan 8.280 nan 0.000 0.608 36 W N -0.230 121.096 121.300 0.044 0.000 3.097 36 W HA 0.539 5.198 4.660 -0.000 0.000 0.335 36 W C -1.442 175.061 176.519 -0.028 0.000 1.114 36 W CA -0.490 56.839 57.345 -0.027 0.000 1.231 36 W CB 1.424 30.826 29.460 -0.097 0.000 1.388 36 W HN 0.261 nan 8.180 nan 0.000 0.485 37 V N 2.258 122.348 119.914 0.294 0.000 3.001 37 V HA 0.559 4.679 4.120 -0.000 0.000 0.314 37 V C -0.723 175.569 176.094 0.329 0.000 1.099 37 V CA -1.637 60.830 62.300 0.279 0.000 0.989 37 V CB 2.132 34.142 31.823 0.312 0.000 1.040 37 V HN 0.383 nan 8.190 nan 0.000 0.434 38 K N 2.390 122.901 120.400 0.184 0.000 2.483 38 K HA 0.433 4.753 4.320 -0.000 0.000 0.256 38 K C -0.815 175.824 176.600 0.066 0.000 0.961 38 K CA -0.425 55.883 56.287 0.036 0.000 0.873 38 K CB 1.273 33.774 32.500 0.002 0.000 1.107 38 K HN 0.786 nan 8.250 nan 0.000 0.432 39 Q N 5.548 125.382 119.800 0.056 0.000 2.425 39 Q HA 0.237 4.577 4.340 -0.000 0.000 0.254 39 Q C -0.940 175.073 176.000 0.021 0.000 1.032 39 Q CA -0.594 55.271 55.803 0.102 0.000 0.798 39 Q CB 0.860 29.748 28.738 0.251 0.000 1.210 39 Q HN 0.533 nan 8.270 nan 0.000 0.491 40 R N 3.018 123.532 120.500 0.024 0.000 2.573 40 R HA 0.487 4.827 4.340 -0.000 0.000 0.272 40 R C -2.366 173.951 176.300 0.029 0.000 1.009 40 R CA -1.952 54.158 56.100 0.016 0.000 1.059 40 R CB 0.782 31.101 30.300 0.031 0.000 1.112 40 R HN 0.474 nan 8.270 nan 0.000 0.517 41 P HA 0.035 nan 4.420 nan 0.000 0.267 41 P C 0.337 177.652 177.300 0.025 0.000 1.209 41 P CA 0.618 63.731 63.100 0.022 0.000 0.763 41 P CB 0.556 32.267 31.700 0.018 0.000 0.816 42 G N 3.104 111.918 108.800 0.023 0.000 2.168 42 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.263 42 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.263 42 G C 1.012 175.932 174.900 0.032 0.000 0.977 42 G CA 0.166 45.281 45.100 0.023 0.000 0.659 42 G HN 0.504 nan 8.290 nan 0.000 0.533 43 R N -0.476 120.049 120.500 0.041 0.000 2.476 43 R HA 0.495 4.835 4.340 -0.000 0.000 0.276 43 R C 1.974 178.310 176.300 0.060 0.000 0.941 43 R CA 1.491 57.624 56.100 0.056 0.000 1.088 43 R CB 0.265 30.608 30.300 0.073 0.000 1.216 43 R HN 1.425 nan 8.270 nan 0.000 0.533 44 G N 0.832 109.658 108.800 0.043 0.000 2.561 44 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.289 44 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.289 44 G C -0.416 174.517 174.900 0.054 0.000 1.169 44 G CA 0.123 45.244 45.100 0.035 0.000 0.980 44 G HN 0.125 nan 8.290 nan 0.000 0.550 45 L N 0.472 121.738 121.223 0.073 0.000 2.319 45 L HA 0.836 5.176 4.340 -0.000 0.000 0.267 45 L C 0.058 177.024 176.870 0.160 0.000 1.011 45 L CA -0.663 54.247 54.840 0.116 0.000 0.818 45 L CB 2.115 44.242 42.059 0.114 0.000 1.316 45 L HN 0.701 nan 8.230 nan 0.000 0.432 46 E N 0.682 120.999 120.200 0.195 0.000 2.287 46 E HA 0.138 4.488 4.350 -0.000 0.000 0.274 46 E C -1.915 174.821 176.600 0.227 0.000 0.896 46 E CA -0.653 55.892 56.400 0.242 0.000 0.788 46 E CB 1.878 31.737 29.700 0.266 0.000 1.244 46 E HN 0.424 nan 8.360 nan 0.000 0.408 47 W N 5.739 127.105 121.300 0.110 0.000 2.253 47 W HA 0.215 4.875 4.660 -0.001 0.000 0.322 47 W C 0.182 176.678 176.519 -0.038 0.000 1.342 47 W CA 0.155 57.553 57.345 0.088 0.000 1.218 47 W CB 0.456 30.009 29.460 0.155 0.000 1.205 47 W HN 0.651 nan 8.180 nan 0.000 0.551 48 I N 3.770 123.958 120.570 -0.637 0.000 2.947 48 I HA 0.395 4.565 4.170 -0.000 0.000 0.263 48 I C 1.398 177.005 176.117 -0.849 0.000 1.130 48 I CA 0.822 61.705 61.300 -0.695 0.000 1.448 48 I CB -0.257 37.445 38.000 -0.497 0.000 1.222 48 I HN 0.556 nan 8.210 nan 0.000 0.453 49 G N 0.806 108.770 108.800 -1.393 0.000 2.336 49 G HA2 0.507 4.467 3.960 -0.000 0.000 0.286 49 G HA3 0.507 4.467 3.960 -0.000 0.000 0.286 49 G C -1.675 172.795 174.900 -0.718 0.000 1.269 49 G CA -0.717 43.529 45.100 -1.424 0.000 0.873 49 G HN 0.281 nan 8.290 nan 0.000 0.494 50 R N -1.476 118.727 120.500 -0.495 0.000 2.664 50 R HA 0.784 5.124 4.340 -0.000 0.000 0.266 50 R C -1.870 174.141 176.300 -0.482 0.000 1.046 50 R CA -0.842 55.014 56.100 -0.407 0.000 0.885 50 R CB 1.329 31.245 30.300 -0.639 0.000 1.254 50 R HN 1.003 nan 8.270 nan 0.000 0.465 51 I N 1.743 122.088 120.570 -0.374 0.000 2.499 51 I HA 0.343 4.512 4.170 -0.000 0.000 0.288 51 I C -1.201 174.714 176.117 -0.336 0.000 1.048 51 I CA -0.857 60.242 61.300 -0.335 0.000 1.062 51 I CB 2.048 39.968 38.000 -0.134 0.000 1.238 51 I HN 0.812 nan 8.210 nan 0.000 0.426 52 D N 9.452 129.593 120.400 -0.431 0.000 2.336 52 D HA 0.247 4.887 4.640 -0.000 0.000 0.249 52 D C -1.836 174.405 176.300 -0.100 0.000 1.213 52 D CA -2.162 51.709 54.000 -0.215 0.000 0.870 52 D CB 1.708 42.357 40.800 -0.252 0.000 1.076 52 D HN 0.256 nan 8.370 nan 0.000 0.483 53 P HA -0.106 nan 4.420 nan 0.000 0.218 53 P C -0.051 177.245 177.300 -0.008 0.000 1.148 53 P CA 0.700 63.734 63.100 -0.111 0.000 0.822 53 P CB 0.081 31.493 31.700 -0.479 0.000 0.784 54 N N -0.180 118.527 118.700 0.012 0.000 2.466 54 N HA 0.296 5.036 4.740 -0.000 0.000 0.263 54 N C 1.005 176.533 175.510 0.031 0.000 1.178 54 N CA 0.839 53.919 53.050 0.049 0.000 0.983 54 N CB -0.804 37.732 38.487 0.082 0.000 1.331 54 N HN 0.113 nan 8.380 nan 0.000 0.500 55 G N 1.997 110.814 108.800 0.028 0.000 2.195 55 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.224 55 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.224 55 G C 0.773 175.670 174.900 -0.006 0.000 0.990 55 G CA -0.070 45.038 45.100 0.012 0.000 0.639 55 G HN 1.280 nan 8.290 nan 0.000 0.514 56 G N -0.117 108.676 108.800 -0.011 0.000 2.283 56 G HA2 0.197 4.156 3.960 -0.000 0.000 0.280 56 G HA3 0.197 4.156 3.960 -0.000 0.000 0.280 56 G C 1.177 176.036 174.900 -0.068 0.000 1.029 56 G CA 1.094 46.180 45.100 -0.023 0.000 0.840 56 G HN 2.045 nan 8.290 nan 0.000 0.505 57 G N -0.437 108.296 108.800 -0.112 0.000 2.467 57 G HA2 0.699 4.659 3.960 -0.000 0.000 0.257 57 G HA3 0.699 4.659 3.960 -0.000 0.000 0.257 57 G C 0.364 175.111 174.900 -0.255 0.000 1.227 57 G CA 0.772 45.781 45.100 -0.153 0.000 0.835 57 G HN 1.300 nan 8.290 nan 0.000 0.556 58 T N -1.113 113.282 114.554 -0.265 0.000 2.916 58 T HA 0.757 5.107 4.350 -0.000 0.000 0.292 58 T C -0.692 173.733 174.700 -0.459 0.000 1.064 58 T CA -1.062 60.768 62.100 -0.450 0.000 1.011 58 T CB 2.528 71.074 68.868 -0.537 0.000 1.152 58 T HN 0.402 nan 8.240 nan 0.000 0.510 59 K N 1.436 121.464 120.400 -0.620 0.000 2.656 59 K HA 0.331 4.651 4.320 -0.000 0.000 0.253 59 K C -1.740 174.635 176.600 -0.375 0.000 1.002 59 K CA -0.512 55.575 56.287 -0.334 0.000 0.880 59 K CB 1.745 34.146 32.500 -0.165 0.000 1.232 59 K HN 0.665 nan 8.250 nan 0.000 0.456 60 Y N 0.517 120.800 120.300 -0.028 0.000 2.496 60 Y HA 0.258 4.808 4.550 -0.000 0.000 0.331 60 Y C 0.755 176.719 175.900 0.106 0.000 1.140 60 Y CA -0.846 57.187 58.100 -0.112 0.000 1.166 60 Y CB 1.046 39.458 38.460 -0.081 0.000 1.249 60 Y HN 0.501 nan 8.280 nan 0.000 0.479 61 N N -0.036 118.821 118.700 0.262 0.000 2.508 61 N HA -0.011 4.729 4.740 -0.000 0.000 0.264 61 N C 0.686 176.370 175.510 0.289 0.000 1.216 61 N CA -0.017 53.293 53.050 0.433 0.000 0.943 61 N CB 1.229 40.047 38.487 0.551 0.000 1.113 61 N HN 0.640 nan 8.380 nan 0.000 0.447 62 L N 2.879 124.235 121.223 0.222 0.000 2.191 62 L HA -0.008 4.332 4.340 -0.000 0.000 0.212 62 L C 2.289 179.184 176.870 0.042 0.000 1.103 62 L CA 1.812 56.720 54.840 0.114 0.000 0.769 62 L CB -1.252 40.859 42.059 0.088 0.000 0.908 62 L HN 0.783 nan 8.230 nan 0.000 0.438 63 K N -1.399 119.020 120.400 0.031 0.000 2.062 63 K HA -0.088 4.232 4.320 -0.000 0.000 0.205 63 K C 1.224 177.625 176.600 -0.331 0.000 1.051 63 K CA 1.661 57.833 56.287 -0.192 0.000 0.941 63 K CB -0.165 32.148 32.500 -0.313 0.000 0.719 63 K HN 0.558 nan 8.250 nan 0.000 0.440 64 F N 1.508 121.471 119.950 0.021 0.000 2.819 64 F HA 0.182 4.709 4.527 -0.001 0.000 0.294 64 F C 1.347 177.079 175.800 -0.112 0.000 1.166 64 F CA -0.307 57.675 58.000 -0.031 0.000 1.374 64 F CB 0.412 39.403 39.000 -0.014 0.000 0.956 64 F HN 0.040 nan 8.300 nan 0.000 0.509 65 K N -1.049 119.338 120.400 -0.022 0.000 2.137 65 K HA 0.022 4.342 4.320 -0.000 0.000 0.202 65 K C 1.126 177.568 176.600 -0.263 0.000 1.052 65 K CA 1.313 57.488 56.287 -0.187 0.000 0.961 65 K CB -0.243 32.204 32.500 -0.088 0.000 0.741 65 K HN 0.045 nan 8.250 nan 0.000 0.452 66 S N 0.244 115.847 115.700 -0.160 0.000 2.614 66 S HA 0.126 4.596 4.470 -0.000 0.000 0.230 66 S C 0.832 175.358 174.600 -0.124 0.000 0.952 66 S CA -0.087 58.025 58.200 -0.147 0.000 0.949 66 S CB 0.480 63.615 63.200 -0.108 0.000 0.786 66 S HN 0.273 nan 8.310 nan 0.000 0.478 67 K N 2.217 122.552 120.400 -0.109 0.000 2.363 67 K HA 0.500 4.820 4.320 -0.000 0.000 0.215 67 K C 0.479 177.019 176.600 -0.100 0.000 1.179 67 K CA 0.513 56.769 56.287 -0.052 0.000 0.856 67 K CB -0.272 32.276 32.500 0.079 0.000 1.371 67 K HN 0.140 nan 8.250 nan 0.000 0.455 68 A N 0.083 122.833 122.820 -0.116 0.000 2.279 68 A HA 0.605 4.924 4.320 -0.000 0.000 0.303 68 A C -0.895 176.558 177.584 -0.219 0.000 1.108 68 A CA -0.201 51.729 52.037 -0.178 0.000 0.830 68 A CB 0.807 19.715 19.000 -0.154 0.000 1.106 68 A HN 0.263 nan 8.150 nan 0.000 0.493 69 T N 2.640 117.087 114.554 -0.179 0.000 3.103 69 T HA 0.363 4.713 4.350 -0.000 0.000 0.352 69 T C -0.578 174.076 174.700 -0.077 0.000 1.048 69 T CA -0.177 61.861 62.100 -0.104 0.000 1.175 69 T CB -0.096 68.697 68.868 -0.125 0.000 1.029 69 T HN 0.467 nan 8.240 nan 0.000 0.498 70 L N 4.097 125.337 121.223 0.029 0.000 2.319 70 L HA 0.584 4.924 4.340 -0.000 0.000 0.280 70 L C 0.948 177.833 176.870 0.025 0.000 1.099 70 L CA -0.323 54.487 54.840 -0.051 0.000 0.828 70 L CB 0.418 42.424 42.059 -0.088 0.000 1.150 70 L HN 0.652 nan 8.230 nan 0.000 0.442 71 T N 0.105 114.705 114.554 0.077 0.000 2.804 71 T HA 0.808 5.158 4.350 -0.000 0.000 0.290 71 T C -0.391 174.457 174.700 0.247 0.000 1.099 71 T CA -0.767 61.407 62.100 0.123 0.000 1.011 71 T CB 2.143 71.059 68.868 0.080 0.000 1.291 71 T HN 0.413 nan 8.240 nan 0.000 0.523 72 V N -2.166 117.898 119.914 0.250 0.000 3.114 72 V HA 0.876 4.996 4.120 -0.000 0.000 0.308 72 V C -1.958 174.316 176.094 0.301 0.000 1.168 72 V CA -1.023 61.490 62.300 0.355 0.000 1.015 72 V CB 1.919 33.977 31.823 0.393 0.000 1.050 72 V HN 1.085 nan 8.190 nan 0.000 0.433 73 D N 0.619 121.205 120.400 0.311 0.000 2.469 73 D HA 0.447 5.087 4.640 -0.000 0.000 0.251 73 D C 0.597 176.968 176.300 0.118 0.000 1.173 73 D CA -0.444 53.672 54.000 0.194 0.000 0.882 73 D CB 2.139 43.064 40.800 0.209 0.000 1.129 73 D HN 0.618 nan 8.370 nan 0.000 0.549 74 K N 2.727 123.216 120.400 0.148 0.000 2.057 74 K HA -0.040 4.280 4.320 -0.000 0.000 0.207 74 K C -0.875 175.745 176.600 0.033 0.000 1.049 74 K CA 1.227 57.606 56.287 0.153 0.000 0.931 74 K CB -0.388 32.213 32.500 0.168 0.000 0.714 74 K HN 0.394 nan 8.250 nan 0.000 0.440 75 P HA -0.174 nan 4.420 nan 0.000 0.215 75 P C 1.184 178.451 177.300 -0.055 0.000 1.157 75 P CA 1.592 64.688 63.100 -0.007 0.000 0.868 75 P CB 0.041 31.746 31.700 0.008 0.000 0.788 76 S N -2.619 113.037 115.700 -0.074 0.000 2.558 76 S HA 0.078 4.548 4.470 -0.000 0.000 0.217 76 S C 0.885 175.321 174.600 -0.274 0.000 0.975 76 S CA 0.364 58.496 58.200 -0.114 0.000 0.912 76 S CB -0.957 62.218 63.200 -0.041 0.000 0.776 76 S HN 0.025 nan 8.310 nan 0.000 0.526 77 S N 0.816 116.238 115.700 -0.463 0.000 3.587 77 S HA -0.133 4.337 4.470 -0.000 0.000 0.337 77 S C 0.168 174.025 174.600 -1.240 0.000 1.119 77 S CA 1.003 58.515 58.200 -1.146 0.000 0.976 77 S CB -2.563 60.180 63.200 -0.762 0.000 0.922 77 S HN 0.785 nan 8.310 nan 0.000 0.503 78 T N 1.348 115.498 114.554 -0.672 0.000 2.945 78 T HA 0.772 5.122 4.350 -0.000 0.000 0.286 78 T C 0.091 174.683 174.700 -0.179 0.000 1.025 78 T CA -0.017 61.835 62.100 -0.413 0.000 1.039 78 T CB 1.901 70.545 68.868 -0.374 0.000 1.068 78 T HN 0.634 nan 8.240 nan 0.000 0.497 79 A N 1.829 124.561 122.820 -0.146 0.000 2.356 79 A HA 0.773 5.093 4.320 -0.000 0.000 0.310 79 A C -1.596 176.004 177.584 0.026 0.000 1.075 79 A CA -0.727 51.402 52.037 0.154 0.000 0.746 79 A CB 0.690 19.940 19.000 0.417 0.000 1.221 79 A HN 0.787 nan 8.150 nan 0.000 0.443 80 Y N 0.501 120.947 120.300 0.245 0.000 2.621 80 Y HA 0.781 5.331 4.550 -0.000 0.000 0.334 80 Y C 0.168 175.876 175.900 -0.320 0.000 1.074 80 Y CA -0.950 57.169 58.100 0.032 0.000 1.149 80 Y CB 2.261 40.711 38.460 -0.017 0.000 1.302 80 Y HN 0.653 nan 8.280 nan 0.000 0.501 81 M N 2.313 121.677 119.600 -0.394 0.000 2.215 81 M HA 0.240 4.719 4.480 -0.000 0.000 0.251 81 M C -1.930 174.108 176.300 -0.436 0.000 0.987 81 M CA -0.351 54.531 55.300 -0.697 0.000 1.025 81 M CB 1.359 33.012 32.600 -1.578 0.000 2.064 81 M HN 0.807 nan 8.290 nan 0.000 0.473 82 Q N 4.976 124.605 119.800 -0.285 0.000 2.349 82 Q HA 0.513 4.853 4.340 -0.000 0.000 0.254 82 Q C -1.673 174.195 176.000 -0.221 0.000 0.980 82 Q CA -0.390 55.286 55.803 -0.211 0.000 0.924 82 Q CB 0.898 29.547 28.738 -0.149 0.000 1.209 82 Q HN 0.774 nan 8.270 nan 0.000 0.445 83 L N 3.613 124.702 121.223 -0.222 0.000 2.264 83 L HA 0.436 4.776 4.340 -0.000 0.000 0.289 83 L C -0.119 176.686 176.870 -0.109 0.000 1.044 83 L CA -0.503 54.230 54.840 -0.179 0.000 0.807 83 L CB 1.233 43.162 42.059 -0.216 0.000 1.192 83 L HN 0.661 nan 8.230 nan 0.000 0.425 84 S N 0.246 115.894 115.700 -0.087 0.000 2.648 84 S HA 0.557 5.027 4.470 -0.000 0.000 0.305 84 S C 0.105 174.677 174.600 -0.045 0.000 1.094 84 S CA -0.822 57.338 58.200 -0.066 0.000 0.983 84 S CB 1.771 64.926 63.200 -0.075 0.000 1.101 84 S HN 0.560 nan 8.310 nan 0.000 0.514 85 S N 0.179 115.857 115.700 -0.037 0.000 3.608 85 S HA -0.122 4.348 4.470 -0.000 0.000 0.382 85 S C 0.006 174.598 174.600 -0.013 0.000 0.945 85 S CA 0.094 58.278 58.200 -0.026 0.000 1.256 85 S CB -1.959 61.221 63.200 -0.032 0.000 0.913 85 S HN 0.650 nan 8.310 nan 0.000 0.518 86 L N 1.609 122.828 121.223 -0.006 0.000 2.416 86 L HA 0.416 4.756 4.340 -0.000 0.000 0.272 86 L C 1.240 178.121 176.870 0.018 0.000 1.161 86 L CA 0.290 55.138 54.840 0.013 0.000 0.845 86 L CB 0.606 42.674 42.059 0.016 0.000 1.119 86 L HN 0.614 nan 8.230 nan 0.000 0.464 87 T N -2.666 111.908 114.554 0.032 0.000 2.693 87 T HA 0.232 4.581 4.350 -0.000 0.000 0.278 87 T C 0.960 175.686 174.700 0.042 0.000 0.994 87 T CA -0.062 62.056 62.100 0.029 0.000 1.033 87 T CB 1.257 70.138 68.868 0.021 0.000 1.342 87 T HN 0.517 nan 8.240 nan 0.000 0.538 88 S N -0.179 115.542 115.700 0.035 0.000 2.447 88 S HA -0.090 4.380 4.470 -0.000 0.000 0.233 88 S C 1.437 176.068 174.600 0.052 0.000 1.006 88 S CA 0.637 58.861 58.200 0.039 0.000 0.957 88 S CB -0.653 62.565 63.200 0.029 0.000 0.773 88 S HN 0.668 nan 8.310 nan 0.000 0.507 89 E N 1.582 121.816 120.200 0.057 0.000 2.208 89 E HA -0.056 4.294 4.350 -0.000 0.000 0.193 89 E C 0.812 177.485 176.600 0.121 0.000 0.988 89 E CA 0.773 57.218 56.400 0.075 0.000 0.828 89 E CB -0.287 29.448 29.700 0.059 0.000 0.763 89 E HN 0.647 nan 8.360 nan 0.000 0.478 90 D N 0.796 121.279 120.400 0.138 0.000 2.349 90 D HA 0.005 4.645 4.640 -0.000 0.000 0.224 90 D C -0.084 176.344 176.300 0.213 0.000 1.029 90 D CA 0.197 54.331 54.000 0.224 0.000 0.879 90 D CB 0.194 41.114 40.800 0.201 0.000 0.906 90 D HN -0.125 nan 8.370 nan 0.000 0.528 91 S N 1.003 116.773 115.700 0.118 0.000 2.503 91 S HA 0.441 4.911 4.470 -0.000 0.000 0.317 91 S C 0.223 174.823 174.600 -0.001 0.000 1.162 91 S CA -0.390 57.854 58.200 0.073 0.000 1.124 91 S CB 0.614 63.844 63.200 0.050 0.000 1.207 91 S HN 0.281 nan 8.310 nan 0.000 0.538 92 A N 2.836 125.595 122.820 -0.101 0.000 2.608 92 A HA 0.617 4.937 4.320 -0.000 0.000 0.292 92 A C -0.886 176.410 177.584 -0.481 0.000 1.066 92 A CA -0.777 51.076 52.037 -0.307 0.000 0.676 92 A CB 0.894 19.642 19.000 -0.421 0.000 1.277 92 A HN 0.423 nan 8.150 nan 0.000 0.413 93 V N 2.008 121.713 119.914 -0.349 0.000 2.405 93 V HA 0.251 4.370 4.120 -0.000 0.000 0.264 93 V C -0.963 174.831 176.094 -0.499 0.000 1.048 93 V CA 0.227 62.319 62.300 -0.347 0.000 0.966 93 V CB -0.708 30.971 31.823 -0.240 0.000 1.015 93 V HN 0.614 nan 8.190 nan 0.000 0.477 94 Y N 4.963 125.158 120.300 -0.176 0.000 2.326 94 Y HA 0.564 5.114 4.550 0.001 0.000 0.337 94 Y C 0.049 175.869 175.900 -0.134 0.000 1.023 94 Y CA -0.392 57.705 58.100 -0.005 0.000 1.143 94 Y CB 0.725 39.289 38.460 0.173 0.000 1.183 94 Y HN 0.529 nan 8.280 nan 0.000 0.485 95 Y N 1.174 121.639 120.300 0.274 0.000 2.596 95 Y HA 0.645 5.194 4.550 -0.001 0.000 0.326 95 Y C -0.016 175.672 175.900 -0.353 0.000 1.167 95 Y CA -1.337 56.798 58.100 0.059 0.000 1.246 95 Y CB 1.412 40.003 38.460 0.217 0.000 1.347 95 Y HN 0.627 nan 8.280 nan 0.000 0.515 96 c N 0.170 118.546 118.600 -0.374 0.000 2.481 96 c HA 0.949 5.519 4.570 -0.000 0.000 0.324 96 c C -0.606 173.152 174.090 -0.554 0.000 1.170 96 c CA -1.041 54.811 56.329 -0.796 0.000 1.361 96 c CB 0.099 41.968 42.510 -1.068 0.000 1.977 96 c HN 0.959 nan 8.230 nan 0.000 0.459 97 A N 4.515 126.960 122.820 -0.624 0.000 2.410 97 A HA 0.781 5.101 4.320 -0.000 0.000 0.289 97 A C 0.113 177.686 177.584 -0.018 0.000 1.200 97 A CA -0.634 51.006 52.037 -0.662 0.000 0.751 97 A CB 0.570 18.463 19.000 -1.844 0.000 1.161 97 A HN 1.116 nan 8.150 nan 0.000 0.459 98 R N 1.802 122.354 120.500 0.087 0.000 2.774 98 R HA 0.646 4.986 4.340 -0.000 0.000 0.269 98 R C -0.182 176.300 176.300 0.303 0.000 1.068 98 R CA -0.220 56.025 56.100 0.241 0.000 1.180 98 R CB 0.527 30.905 30.300 0.130 0.000 1.077 98 R HN 0.656 nan 8.270 nan 0.000 0.513 99 M N 2.216 122.026 119.600 0.351 0.000 2.284 99 M HA 0.217 4.697 4.480 -0.000 0.000 0.281 99 M C -1.773 174.600 176.300 0.121 0.000 1.083 99 M CA -0.676 54.712 55.300 0.146 0.000 0.965 99 M CB 1.817 34.425 32.600 0.013 0.000 1.717 99 M HN 0.786 nan 8.290 nan 0.000 0.479 100 W N 6.659 127.755 121.300 -0.340 0.000 2.210 100 W HA 0.156 4.815 4.660 -0.000 0.000 0.330 100 W C -1.241 174.807 176.519 -0.785 0.000 1.334 100 W CA 0.281 57.216 57.345 -0.683 0.000 1.227 100 W CB 0.508 29.402 29.460 -0.943 0.000 1.178 100 W HN 0.878 nan 8.180 nan 0.000 0.560 101 Y N 3.525 122.867 120.300 -1.597 0.000 2.767 101 Y HA 0.326 4.875 4.550 -0.000 0.000 0.254 101 Y C -1.166 173.812 175.900 -1.536 0.000 1.133 101 Y CA -0.890 56.247 58.100 -1.605 0.000 1.225 101 Y CB -0.996 36.181 38.460 -2.137 0.000 1.312 101 Y HN 0.264 nan 8.280 nan 0.000 0.560 102 Y N 2.080 121.261 120.300 -1.865 0.000 2.804 102 Y HA 0.567 5.117 4.550 -0.000 0.000 0.330 102 Y C 1.195 176.766 175.900 -0.548 0.000 1.092 102 Y CA 0.229 57.635 58.100 -1.157 0.000 1.315 102 Y CB 1.002 38.701 38.460 -1.268 0.000 1.188 102 Y HN 0.538 nan 8.280 nan 0.000 0.512 103 G N 1.281 109.896 108.800 -0.309 0.000 2.397 103 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.211 103 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.211 103 G C 0.229 175.012 174.900 -0.194 0.000 1.077 103 G CA 0.111 45.134 45.100 -0.129 0.000 0.649 103 G HN 0.651 nan 8.290 nan 0.000 0.511 104 T N -0.565 113.832 114.554 -0.262 0.000 2.900 104 T HA 0.638 4.988 4.350 -0.000 0.000 0.303 104 T C -1.796 172.665 174.700 -0.398 0.000 1.142 104 T CA -0.475 61.513 62.100 -0.186 0.000 1.007 104 T CB 1.453 70.435 68.868 0.189 0.000 1.156 104 T HN 0.554 nan 8.240 nan 0.000 0.490 105 Y N 4.358 124.674 120.300 0.026 0.000 2.721 105 Y HA 0.511 5.061 4.550 -0.000 0.000 0.328 105 Y C -0.477 175.391 175.900 -0.055 0.000 1.003 105 Y CA -0.987 57.050 58.100 -0.105 0.000 1.275 105 Y CB 0.229 38.657 38.460 -0.053 0.000 1.097 105 Y HN 0.618 nan 8.280 nan 0.000 0.514 106 Y N -0.486 119.833 120.300 0.031 0.000 2.462 106 Y HA 0.770 5.320 4.550 -0.000 0.000 0.346 106 Y C -1.136 174.743 175.900 -0.035 0.000 0.976 106 Y CA -2.738 55.369 58.100 0.012 0.000 1.044 106 Y CB 0.716 39.227 38.460 0.084 0.000 1.230 106 Y HN 0.187 nan 8.280 nan 0.000 0.455 107 F N 2.171 122.313 119.950 0.321 0.000 2.375 107 F HA 0.349 4.876 4.527 0.000 0.000 0.313 107 F C 0.351 176.347 175.800 0.326 0.000 1.176 107 F CA 0.423 58.588 58.000 0.275 0.000 1.142 107 F CB 0.949 40.151 39.000 0.337 0.000 1.275 107 F HN 0.771 nan 8.300 nan 0.000 0.544 108 D N -1.990 118.697 120.400 0.479 0.000 2.488 108 D HA 0.053 4.693 4.640 -0.000 0.000 0.123 108 D C -1.174 175.142 176.300 0.027 0.000 1.487 108 D CA -0.073 54.030 54.000 0.172 0.000 1.423 108 D CB -0.140 40.724 40.800 0.106 0.000 2.171 108 D HN 0.252 nan 8.370 nan 0.000 0.257 109 Y N 0.057 120.488 120.300 0.219 0.000 2.331 109 Y HA 0.527 5.077 4.550 -0.000 0.000 0.338 109 Y C -0.540 175.492 175.900 0.221 0.000 0.976 109 Y CA -0.920 57.282 58.100 0.170 0.000 1.137 109 Y CB 1.004 39.457 38.460 -0.011 0.000 1.172 109 Y HN -0.011 nan 8.280 nan 0.000 0.478 110 W N 1.207 122.576 121.300 0.114 0.000 2.578 110 W HA 0.704 5.365 4.660 0.001 0.000 0.364 110 W C 0.478 177.054 176.519 0.094 0.000 1.144 110 W CA -1.003 56.377 57.345 0.059 0.000 1.242 110 W CB 1.010 30.441 29.460 -0.049 0.000 1.382 110 W HN 0.611 nan 8.180 nan 0.000 0.625 111 G N 0.089 109.085 108.800 0.327 0.000 2.522 111 G HA2 0.274 4.234 3.960 -0.000 0.000 0.304 111 G HA3 0.274 4.234 3.960 -0.000 0.000 0.304 111 G C 0.463 175.572 174.900 0.347 0.000 1.210 111 G CA -0.445 44.805 45.100 0.249 0.000 0.960 111 G HN 0.537 nan 8.290 nan 0.000 0.497 112 Q N -0.518 119.420 119.800 0.231 0.000 2.230 112 Q HA 0.259 4.599 4.340 -0.000 0.000 0.202 112 Q C 0.907 177.048 176.000 0.236 0.000 0.963 112 Q CA 1.041 56.975 55.803 0.219 0.000 0.866 112 Q CB -0.058 28.755 28.738 0.125 0.000 0.931 112 Q HN 1.625 nan 8.270 nan 0.000 0.452 113 G N -0.135 108.707 108.800 0.069 0.000 2.587 113 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.686 113 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.686 113 G C -0.905 173.898 174.900 -0.161 0.000 1.236 113 G CA -0.341 44.544 45.100 -0.358 0.000 0.820 113 G HN 0.123 nan 8.290 nan 0.000 0.645 114 T N 1.743 116.194 114.554 -0.172 0.000 3.008 114 T HA 0.538 4.888 4.350 -0.000 0.000 0.328 114 T C 0.239 174.940 174.700 0.002 0.000 1.020 114 T CA -0.163 61.929 62.100 -0.013 0.000 1.043 114 T CB 1.188 70.109 68.868 0.088 0.000 1.010 114 T HN 0.808 nan 8.240 nan 0.000 0.466 115 T N 4.307 118.854 114.554 -0.011 0.000 2.769 115 T HA 0.271 4.620 4.350 -0.000 0.000 0.293 115 T C 0.045 174.773 174.700 0.046 0.000 0.931 115 T CA -0.280 61.817 62.100 -0.004 0.000 1.139 115 T CB -0.010 68.856 68.868 -0.003 0.000 0.881 115 T HN 0.280 nan 8.240 nan 0.000 0.532 116 L N 4.611 125.880 121.223 0.077 0.000 2.295 116 L HA 0.517 4.856 4.340 -0.000 0.000 0.285 116 L C -0.045 176.872 176.870 0.078 0.000 1.035 116 L CA 0.098 55.009 54.840 0.118 0.000 0.806 116 L CB 1.564 43.774 42.059 0.251 0.000 1.214 116 L HN 0.540 nan 8.230 nan 0.000 0.426 117 T N 4.513 119.105 114.554 0.064 0.000 2.934 117 T HA 0.309 4.659 4.350 -0.000 0.000 0.328 117 T C -0.499 174.229 174.700 0.046 0.000 1.068 117 T CA -0.370 61.758 62.100 0.048 0.000 1.018 117 T CB 0.859 69.747 68.868 0.034 0.000 1.009 117 T HN 0.279 nan 8.240 nan 0.000 0.471 118 V N 3.481 123.426 119.914 0.051 0.000 2.341 118 V HA 0.315 4.434 4.120 -0.000 0.000 0.248 118 V C 0.592 176.704 176.094 0.031 0.000 1.107 118 V CA -0.018 62.308 62.300 0.043 0.000 1.069 118 V CB 0.122 31.975 31.823 0.050 0.000 1.177 118 V HN 0.828 nan 8.190 nan 0.000 0.492 119 S N 3.487 119.202 115.700 0.025 0.000 2.502 119 S HA 0.557 5.026 4.470 -0.000 0.000 0.304 119 S C 0.133 174.742 174.600 0.015 0.000 1.097 119 S CA -0.498 57.714 58.200 0.020 0.000 1.045 119 S CB 1.498 64.710 63.200 0.019 0.000 1.019 119 S HN 0.671 nan 8.310 nan 0.000 0.481 120 S N 2.751 118.459 115.700 0.013 0.000 2.585 120 S HA 0.522 4.992 4.470 -0.000 0.000 0.273 120 S C 0.146 174.751 174.600 0.008 0.000 1.339 120 S CA -0.569 57.637 58.200 0.009 0.000 1.028 120 S CB 1.005 64.210 63.200 0.008 0.000 0.906 120 S HN 0.922 nan 8.310 nan 0.000 0.528 121 A N 1.790 124.614 122.820 0.006 0.000 2.310 121 A HA 0.635 4.955 4.320 -0.000 0.000 0.300 121 A C 0.640 178.227 177.584 0.005 0.000 1.269 121 A CA -0.586 51.455 52.037 0.006 0.000 0.909 121 A CB -0.402 18.601 19.000 0.004 0.000 1.144 121 A HN 0.995 nan 8.150 nan 0.000 0.540 122 A N 0.000 122.823 122.820 0.005 0.000 2.254 122 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 122 A CA 0.000 52.040 52.037 0.005 0.000 0.836 122 A CB 0.000 19.003 19.000 0.005 0.000 0.831 122 A HN 0.000 nan 8.150 nan 0.000 0.486