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 2iz9_1_B DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSAQNRKYTI KVEVPKVATQ TVGGVELPVA AWRSYLNMEL TIPIFATNSD DATA SEQUENCE CELIVKAMQG LLKDGNPIPS AIAANSGIY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.614 177.584 0.050 0.000 1.274 1 A CA 0.000 52.059 52.037 0.037 0.000 0.836 1 A CB 0.000 19.020 19.000 0.033 0.000 0.831 2 S N 1.236 116.965 115.700 0.048 0.000 2.946 2 S HA -0.005 4.465 4.470 -0.000 0.000 0.349 2 S C 1.233 175.886 174.600 0.089 0.000 1.189 2 S CA 0.902 59.139 58.200 0.061 0.000 1.285 2 S CB -0.462 62.764 63.200 0.042 0.000 1.010 2 S HN 0.884 nan 8.310 nan 0.000 0.538 3 N N 4.395 123.169 118.700 0.124 0.000 2.280 3 N HA 0.062 4.802 4.740 -0.000 0.000 0.192 3 N C -0.108 175.593 175.510 0.317 0.000 1.109 3 N CA -0.176 52.975 53.050 0.170 0.000 0.855 3 N CB -0.039 38.533 38.487 0.142 0.000 0.974 3 N HN 0.497 nan 8.380 nan 0.000 0.482 4 F N 3.226 123.210 119.950 0.056 0.000 2.651 4 F HA 0.330 4.857 4.527 -0.000 0.000 0.347 4 F C 0.184 176.036 175.800 0.087 0.000 1.284 4 F CA -1.043 56.975 58.000 0.030 0.000 1.175 4 F CB -1.061 37.769 39.000 -0.285 0.000 1.542 4 F HN 0.090 nan 8.300 nan 0.000 0.661 5 T N 1.290 116.071 114.554 0.378 0.000 2.865 5 T HA 0.332 4.682 4.350 -0.000 0.000 0.294 5 T C -0.489 174.489 174.700 0.464 0.000 1.119 5 T CA -1.009 61.223 62.100 0.219 0.000 1.007 5 T CB 1.653 70.613 68.868 0.154 0.000 1.225 5 T HN 0.476 nan 8.240 nan 0.000 0.515 6 Q N 0.568 120.521 119.800 0.256 0.000 2.432 6 Q HA 0.473 4.813 4.340 -0.000 0.000 0.264 6 Q C -1.104 175.072 176.000 0.293 0.000 1.035 6 Q CA -0.302 55.641 55.803 0.233 0.000 0.908 6 Q CB 0.139 28.921 28.738 0.074 0.000 1.280 6 Q HN 0.709 nan 8.270 nan 0.000 0.455 7 F N -0.994 118.956 119.950 0.000 0.000 2.725 7 F HA 0.427 4.954 4.527 -0.000 0.000 0.309 7 F C -1.912 173.830 175.800 -0.098 0.000 1.132 7 F CA -1.344 56.617 58.000 -0.064 0.000 0.957 7 F CB 0.621 39.554 39.000 -0.113 0.000 1.286 7 F HN 0.167 nan 8.300 nan 0.000 0.440 8 V N 4.013 123.953 119.914 0.043 0.000 2.415 8 V HA 0.061 4.181 4.120 -0.000 0.000 0.267 8 V C 0.728 176.791 176.094 -0.053 0.000 1.042 8 V CA 0.064 62.317 62.300 -0.078 0.000 1.000 8 V CB 0.570 32.380 31.823 -0.020 0.000 1.015 8 V HN 0.891 nan 8.190 nan 0.000 0.478 9 L N 6.645 127.705 121.223 -0.271 0.000 2.084 9 L HA 0.219 4.559 4.340 -0.000 0.000 0.202 9 L C 0.864 177.656 176.870 -0.129 0.000 1.074 9 L CA 1.707 56.439 54.840 -0.181 0.000 0.757 9 L CB 0.412 42.267 42.059 -0.339 0.000 0.918 9 L HN 0.422 nan 8.230 nan 0.000 0.444 10 V N 1.412 121.192 119.914 -0.224 0.000 2.334 10 V HA 0.254 4.374 4.120 -0.000 0.000 0.281 10 V C -1.069 174.957 176.094 -0.114 0.000 1.016 10 V CA -0.751 61.452 62.300 -0.162 0.000 0.832 10 V CB 0.929 32.610 31.823 -0.237 0.000 0.999 10 V HN 0.240 nan 8.190 nan 0.000 0.439 11 D N 4.231 124.595 120.400 -0.061 0.000 2.396 11 D HA 0.205 4.845 4.640 -0.000 0.000 0.225 11 D C 0.407 176.688 176.300 -0.032 0.000 1.121 11 D CA -0.118 53.856 54.000 -0.044 0.000 0.853 11 D CB 0.669 41.454 40.800 -0.025 0.000 1.043 11 D HN 0.369 nan 8.370 nan 0.000 0.500 12 N N 3.073 121.752 118.700 -0.034 0.000 2.380 12 N HA 0.236 4.976 4.740 -0.000 0.000 0.255 12 N C 0.295 175.795 175.510 -0.017 0.000 1.158 12 N CA 0.051 53.088 53.050 -0.021 0.000 0.878 12 N CB 0.830 39.305 38.487 -0.020 0.000 1.138 12 N HN 0.682 nan 8.380 nan 0.000 0.509 13 G N 0.483 109.272 108.800 -0.017 0.000 2.392 13 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.290 13 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.290 13 G C 1.121 176.013 174.900 -0.014 0.000 1.032 13 G CA 0.613 45.705 45.100 -0.013 0.000 1.269 13 G HN 0.636 nan 8.290 nan 0.000 0.511 14 G N -0.427 108.362 108.800 -0.018 0.000 2.855 14 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.231 14 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.231 14 G C 0.969 175.857 174.900 -0.019 0.000 1.242 14 G CA 1.554 46.643 45.100 -0.018 0.000 0.789 14 G HN 2.118 nan 8.290 nan 0.000 0.517 15 T N 0.593 115.137 114.554 -0.016 0.000 2.743 15 T HA 0.579 4.929 4.350 -0.000 0.000 0.292 15 T C 1.088 175.778 174.700 -0.017 0.000 0.972 15 T CA 1.422 63.513 62.100 -0.015 0.000 0.967 15 T CB 0.323 69.186 68.868 -0.009 0.000 0.926 15 T HN 2.182 nan 8.240 nan 0.000 0.459 16 G N 4.332 113.119 108.800 -0.021 0.000 2.132 16 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.234 16 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.234 16 G C -0.238 174.637 174.900 -0.042 0.000 0.989 16 G CA -0.277 44.810 45.100 -0.022 0.000 0.676 16 G HN 0.697 nan 8.290 nan 0.000 0.522 17 D N -0.360 120.008 120.400 -0.054 0.000 2.362 17 D HA 0.439 5.079 4.640 -0.000 0.000 0.242 17 D C 0.586 176.810 176.300 -0.127 0.000 1.132 17 D CA 0.065 54.015 54.000 -0.084 0.000 0.907 17 D CB 1.672 42.429 40.800 -0.072 0.000 1.195 17 D HN 0.143 nan 8.370 nan 0.000 0.429 18 V N 2.025 121.814 119.914 -0.207 0.000 2.347 18 V HA 0.257 4.377 4.120 -0.000 0.000 0.280 18 V C 0.357 176.264 176.094 -0.312 0.000 1.021 18 V CA -0.483 61.629 62.300 -0.313 0.000 0.847 18 V CB 1.481 32.923 31.823 -0.635 0.000 0.990 18 V HN 0.463 nan 8.190 nan 0.000 0.444 19 T N 4.553 118.964 114.554 -0.239 0.000 2.829 19 T HA 0.564 4.914 4.350 -0.000 0.000 0.282 19 T C -0.399 174.141 174.700 -0.267 0.000 0.990 19 T CA -0.277 61.676 62.100 -0.245 0.000 1.028 19 T CB 1.892 70.672 68.868 -0.147 0.000 0.951 19 T HN 0.346 nan 8.240 nan 0.000 0.460 20 V N 2.316 121.989 119.914 -0.402 0.000 2.555 20 V HA 0.821 4.941 4.120 -0.000 0.000 0.302 20 V C -0.461 175.544 176.094 -0.149 0.000 1.038 20 V CA -0.532 61.579 62.300 -0.314 0.000 0.887 20 V CB 1.541 33.033 31.823 -0.551 0.000 0.991 20 V HN 1.094 nan 8.190 nan 0.000 0.434 21 A N 7.793 130.656 122.820 0.072 0.000 2.386 21 A HA 0.938 5.258 4.320 -0.000 0.000 0.311 21 A C -2.871 174.782 177.584 0.116 0.000 1.068 21 A CA -1.918 50.204 52.037 0.140 0.000 0.743 21 A CB 1.921 20.928 19.000 0.012 0.000 1.258 21 A HN 0.592 nan 8.150 nan 0.000 0.429 22 P HA -0.037 nan 4.420 nan 0.000 0.261 22 P C 0.511 177.650 177.300 -0.268 0.000 1.173 22 P CA 0.931 63.663 63.100 -0.615 0.000 0.760 22 P CB 0.812 31.632 31.700 -1.467 0.000 0.783 23 S N 0.813 116.456 115.700 -0.094 0.000 2.679 23 S HA 0.193 4.663 4.470 -0.000 0.000 0.258 23 S C 0.349 174.985 174.600 0.060 0.000 1.068 23 S CA -0.267 57.932 58.200 -0.001 0.000 1.115 23 S CB 0.076 63.306 63.200 0.051 0.000 1.078 23 S HN 0.497 nan 8.310 nan 0.000 0.603 24 N N -0.495 118.290 118.700 0.141 0.000 2.815 24 N HA 0.436 5.176 4.740 -0.000 0.000 0.253 24 N C -2.035 173.666 175.510 0.319 0.000 1.202 24 N CA -0.590 52.567 53.050 0.179 0.000 0.925 24 N CB 1.276 39.835 38.487 0.121 0.000 1.622 24 N HN 0.044 nan 8.380 nan 0.000 0.497 25 F N 1.123 121.100 119.950 0.044 0.000 2.901 25 F HA 0.562 5.089 4.527 0.000 0.000 0.329 25 F C 0.116 175.893 175.800 -0.039 0.000 1.185 25 F CA -0.339 57.645 58.000 -0.025 0.000 1.114 25 F CB 0.105 39.126 39.000 0.034 0.000 1.199 25 F HN 0.577 nan 8.300 nan 0.000 0.513 26 A N 1.175 123.993 122.820 -0.004 0.000 2.524 26 A HA 0.223 4.543 4.320 -0.000 0.000 0.250 26 A C 0.965 178.444 177.584 -0.175 0.000 1.078 26 A CA 0.587 52.578 52.037 -0.076 0.000 0.761 26 A CB -0.284 18.704 19.000 -0.020 0.000 1.012 26 A HN 0.517 nan 8.150 nan 0.000 0.500 27 N N 1.054 119.628 118.700 -0.209 0.000 2.780 27 N HA -0.206 4.534 4.740 -0.000 0.000 0.248 27 N C 0.948 176.258 175.510 -0.333 0.000 1.102 27 N CA 1.627 54.546 53.050 -0.218 0.000 0.697 27 N CB -1.309 37.097 38.487 -0.135 0.000 1.028 27 N HN 2.029 nan 8.380 nan 0.000 0.554 28 G N -1.464 106.976 108.800 -0.600 0.000 2.200 28 G HA2 -0.365 3.594 3.960 -0.000 0.000 0.268 28 G HA3 -0.365 3.594 3.960 -0.000 0.000 0.268 28 G C 0.199 174.750 174.900 -0.582 0.000 0.986 28 G CA 0.687 45.319 45.100 -0.781 0.000 0.677 28 G HN 0.463 nan 8.290 nan 0.000 0.532 29 V N 1.408 121.074 119.914 -0.413 0.000 2.339 29 V HA 0.639 4.759 4.120 -0.000 0.000 0.261 29 V C 0.967 176.991 176.094 -0.117 0.000 1.058 29 V CA -0.384 61.805 62.300 -0.184 0.000 0.897 29 V CB 0.718 32.488 31.823 -0.089 0.000 1.052 29 V HN 0.871 nan 8.190 nan 0.000 0.480 30 A N 4.812 127.568 122.820 -0.107 0.000 2.440 30 A HA 0.501 4.821 4.320 -0.000 0.000 0.251 30 A C 0.198 177.685 177.584 -0.162 0.000 1.089 30 A CA -0.074 51.762 52.037 -0.335 0.000 0.779 30 A CB 0.290 18.739 19.000 -0.919 0.000 1.022 30 A HN 0.868 nan 8.150 nan 0.000 0.492 31 E N 2.491 122.653 120.200 -0.063 0.000 2.293 31 E HA 0.507 4.857 4.350 -0.000 0.000 0.270 31 E C -1.678 175.027 176.600 0.175 0.000 0.879 31 E CA -0.628 55.870 56.400 0.164 0.000 0.756 31 E CB 1.268 31.071 29.700 0.172 0.000 1.208 31 E HN 0.740 nan 8.360 nan 0.000 0.428 32 W N 5.289 126.751 121.300 0.271 0.000 2.883 32 W HA 0.510 5.170 4.660 -0.000 0.000 0.335 32 W C -0.404 176.174 176.519 0.098 0.000 1.083 32 W CA -0.763 56.692 57.345 0.183 0.000 1.233 32 W CB 1.705 31.282 29.460 0.195 0.000 1.412 32 W HN 0.505 nan 8.180 nan 0.000 0.490 33 I N -0.182 120.542 120.570 0.257 0.000 2.865 33 I HA 0.617 4.787 4.170 -0.000 0.000 0.302 33 I C 0.203 176.381 176.117 0.101 0.000 1.140 33 I CA -0.825 60.576 61.300 0.167 0.000 1.021 33 I CB 1.932 40.008 38.000 0.127 0.000 1.233 33 I HN 0.206 nan 8.210 nan 0.000 0.427 34 S N 1.941 117.703 115.700 0.104 0.000 2.655 34 S HA 0.280 4.750 4.470 -0.000 0.000 0.265 34 S C 0.433 175.067 174.600 0.057 0.000 1.240 34 S CA -0.505 57.734 58.200 0.064 0.000 0.986 34 S CB 1.380 64.664 63.200 0.140 0.000 0.985 34 S HN 0.752 nan 8.310 nan 0.000 0.562 35 S N 1.847 117.566 115.700 0.032 0.000 4.139 35 S HA 0.276 4.746 4.470 -0.000 0.000 0.215 35 S C -0.463 174.155 174.600 0.031 0.000 1.390 35 S CA -0.621 57.593 58.200 0.023 0.000 0.885 35 S CB -1.948 61.255 63.200 0.005 0.000 1.560 35 S HN 0.627 nan 8.310 nan 0.000 0.449 36 N N 0.425 119.148 118.700 0.039 0.000 2.902 36 N HA 0.315 5.055 4.740 -0.000 0.000 0.268 36 N C -0.841 174.679 175.510 0.017 0.000 1.450 36 N CA -0.599 52.468 53.050 0.029 0.000 0.819 36 N CB 1.768 40.281 38.487 0.043 0.000 1.540 36 N HN 0.501 nan 8.380 nan 0.000 0.545 37 S N -0.225 115.475 115.700 0.001 0.000 2.584 37 S HA 0.199 4.669 4.470 -0.000 0.000 0.270 37 S C 1.061 175.663 174.600 0.004 0.000 1.346 37 S CA -0.309 57.888 58.200 -0.004 0.000 1.018 37 S CB 1.060 64.247 63.200 -0.023 0.000 0.899 37 S HN 0.464 nan 8.310 nan 0.000 0.542 38 R N 0.713 121.220 120.500 0.010 0.000 2.280 38 R HA -0.039 4.301 4.340 -0.000 0.000 0.207 38 R C 2.138 178.446 176.300 0.014 0.000 1.043 38 R CA 1.110 57.224 56.100 0.023 0.000 1.006 38 R CB -0.459 29.861 30.300 0.033 0.000 0.885 38 R HN 0.894 nan 8.270 nan 0.000 0.467 39 S N -0.265 115.432 115.700 -0.005 0.000 2.527 39 S HA -0.020 4.450 4.470 -0.000 0.000 0.222 39 S C 1.390 175.967 174.600 -0.038 0.000 0.985 39 S CA 0.251 58.443 58.200 -0.014 0.000 0.921 39 S CB 0.318 63.498 63.200 -0.032 0.000 0.772 39 S HN 0.311 nan 8.310 nan 0.000 0.529 40 Q N 0.315 120.087 119.800 -0.046 0.000 2.149 40 Q HA 0.501 4.841 4.340 -0.000 0.000 0.221 40 Q C 0.249 176.207 176.000 -0.071 0.000 0.807 40 Q CA -0.105 55.657 55.803 -0.068 0.000 1.000 40 Q CB 1.141 29.837 28.738 -0.070 0.000 1.157 40 Q HN 0.602 nan 8.270 nan 0.000 0.487 41 A N 0.378 123.178 122.820 -0.033 0.000 2.287 41 A HA 0.448 4.768 4.320 -0.000 0.000 0.273 41 A C -1.038 176.531 177.584 -0.025 0.000 1.091 41 A CA -0.184 51.866 52.037 0.021 0.000 0.817 41 A CB 0.257 19.295 19.000 0.063 0.000 1.069 41 A HN 0.204 nan 8.150 nan 0.000 0.492 42 Y N 0.437 120.737 120.300 0.000 0.000 2.313 42 Y HA 0.477 5.027 4.550 -0.000 0.000 0.332 42 Y C 0.583 176.500 175.900 0.029 0.000 1.071 42 Y CA 0.438 58.535 58.100 -0.004 0.000 1.169 42 Y CB 1.305 39.748 38.460 -0.028 0.000 1.192 42 Y HN 0.676 nan 8.280 nan 0.000 0.487 43 K N 2.386 122.893 120.400 0.178 0.000 2.371 43 K HA 0.828 5.148 4.320 -0.000 0.000 0.251 43 K C -2.066 174.669 176.600 0.225 0.000 0.934 43 K CA -0.709 55.695 56.287 0.195 0.000 0.798 43 K CB 1.634 34.227 32.500 0.155 0.000 1.204 43 K HN 0.476 nan 8.250 nan 0.000 0.427 44 V N 2.398 122.503 119.914 0.318 0.000 2.733 44 V HA 0.439 4.559 4.120 -0.000 0.000 0.306 44 V C -0.745 175.676 176.094 0.545 0.000 1.084 44 V CA -0.758 61.765 62.300 0.372 0.000 0.905 44 V CB 1.802 33.822 31.823 0.327 0.000 1.010 44 V HN 1.017 nan 8.190 nan 0.000 0.424 45 T N 0.422 115.227 114.554 0.419 0.000 2.906 45 T HA 0.784 5.134 4.350 -0.000 0.000 0.295 45 T C -0.885 174.031 174.700 0.360 0.000 1.061 45 T CA -0.759 61.575 62.100 0.391 0.000 1.000 45 T CB 1.832 70.839 68.868 0.232 0.000 1.103 45 T HN 0.962 nan 8.240 nan 0.000 0.486 46 C N 2.472 121.975 119.300 0.337 0.000 2.880 46 C HA 0.925 5.385 4.460 -0.000 0.000 0.320 46 C C -0.978 174.112 174.990 0.167 0.000 1.176 46 C CA 0.207 59.395 59.018 0.283 0.000 1.390 46 C CB 0.713 28.691 27.740 0.397 0.000 1.846 46 C HN 1.543 nan 8.230 nan 0.000 0.478 47 S N 3.557 119.335 115.700 0.129 0.000 2.547 47 S HA 0.858 5.328 4.470 -0.000 0.000 0.270 47 S C -1.406 173.173 174.600 -0.035 0.000 1.150 47 S CA -0.578 57.637 58.200 0.025 0.000 0.850 47 S CB 1.140 64.326 63.200 -0.023 0.000 1.118 47 S HN 1.376 nan 8.310 nan 0.000 0.461 48 V N 1.018 120.836 119.914 -0.161 0.000 2.914 48 V HA 0.958 5.078 4.120 -0.000 0.000 0.314 48 V C -0.231 175.712 176.094 -0.252 0.000 1.084 48 V CA -0.977 61.095 62.300 -0.380 0.000 0.963 48 V CB 1.520 32.964 31.823 -0.631 0.000 1.025 48 V HN 1.324 nan 8.190 nan 0.000 0.432 49 R N 1.506 121.857 120.500 -0.248 0.000 2.728 49 R HA 0.532 4.872 4.340 -0.000 0.000 0.274 49 R C -1.381 174.833 176.300 -0.143 0.000 1.032 49 R CA -0.938 55.065 56.100 -0.161 0.000 0.866 49 R CB 1.759 31.992 30.300 -0.112 0.000 1.263 49 R HN 0.595 nan 8.270 nan 0.000 0.475 50 Q N 1.445 121.181 119.800 -0.108 0.000 2.423 50 Q HA 0.152 4.492 4.340 -0.000 0.000 0.235 50 Q C 0.392 176.351 176.000 -0.068 0.000 1.100 50 Q CA 0.190 55.939 55.803 -0.089 0.000 0.908 50 Q CB 1.133 29.823 28.738 -0.080 0.000 1.312 50 Q HN 0.783 nan 8.270 nan 0.000 0.497 51 S N 1.959 117.624 115.700 -0.059 0.000 2.368 51 S HA -0.104 4.366 4.470 -0.000 0.000 0.225 51 S C 0.849 175.430 174.600 -0.032 0.000 1.030 51 S CA 0.912 59.088 58.200 -0.039 0.000 0.999 51 S CB -0.192 62.993 63.200 -0.026 0.000 0.844 51 S HN 0.678 nan 8.310 nan 0.000 0.459 52 S N -0.848 114.831 115.700 -0.034 0.000 2.790 52 S HA 0.803 5.273 4.470 -0.000 0.000 0.292 52 S C 0.812 175.389 174.600 -0.038 0.000 1.197 52 S CA -0.375 57.809 58.200 -0.028 0.000 0.851 52 S CB 0.788 63.980 63.200 -0.014 0.000 1.217 52 S HN 0.569 nan 8.310 nan 0.000 0.526 53 A N -0.003 122.799 122.820 -0.029 0.000 2.019 53 A HA 0.007 4.327 4.320 -0.000 0.000 0.219 53 A C 2.000 179.548 177.584 -0.060 0.000 1.164 53 A CA 1.977 53.991 52.037 -0.038 0.000 0.644 53 A CB -0.938 18.052 19.000 -0.018 0.000 0.805 53 A HN 0.709 nan 8.150 nan 0.000 0.449 54 Q N -0.709 119.066 119.800 -0.042 0.000 2.352 54 Q HA 0.186 4.526 4.340 -0.000 0.000 0.212 54 Q C -0.519 175.433 176.000 -0.079 0.000 0.888 54 Q CA 0.186 55.954 55.803 -0.058 0.000 0.934 54 Q CB 0.434 29.198 28.738 0.044 0.000 1.093 54 Q HN 0.598 nan 8.270 nan 0.000 0.523 55 N N -0.198 118.469 118.700 -0.055 0.000 2.312 55 N HA 0.420 5.160 4.740 -0.000 0.000 0.296 55 N C -1.142 174.334 175.510 -0.056 0.000 1.193 55 N CA -0.522 52.502 53.050 -0.042 0.000 0.773 55 N CB 1.661 40.144 38.487 -0.006 0.000 1.435 55 N HN -0.055 nan 8.380 nan 0.000 0.484 56 R N 0.648 121.120 120.500 -0.046 0.000 2.740 56 R HA 0.440 4.780 4.340 -0.000 0.000 0.282 56 R C -0.637 175.636 176.300 -0.045 0.000 0.969 56 R CA -0.679 55.376 56.100 -0.075 0.000 0.918 56 R CB 2.439 32.686 30.300 -0.088 0.000 1.175 56 R HN 0.479 nan 8.270 nan 0.000 0.464 57 K N 2.591 122.934 120.400 -0.095 0.000 2.507 57 K HA 0.277 4.597 4.320 -0.000 0.000 0.251 57 K C -1.646 174.902 176.600 -0.086 0.000 0.943 57 K CA -0.557 55.713 56.287 -0.027 0.000 0.794 57 K CB 1.216 33.712 32.500 -0.006 0.000 1.188 57 K HN 0.436 nan 8.250 nan 0.000 0.428 58 Y N 1.332 121.637 120.300 0.009 0.000 2.323 58 Y HA 0.264 4.814 4.550 -0.000 0.000 0.331 58 Y C 0.127 176.042 175.900 0.024 0.000 1.092 58 Y CA -0.080 58.031 58.100 0.017 0.000 1.150 58 Y CB 2.237 40.709 38.460 0.021 0.000 1.200 58 Y HN 0.403 nan 8.280 nan 0.000 0.472 59 T N 5.675 120.330 114.554 0.167 0.000 2.833 59 T HA 0.562 4.912 4.350 -0.000 0.000 0.297 59 T C -0.499 174.288 174.700 0.145 0.000 1.015 59 T CA -0.490 61.683 62.100 0.122 0.000 0.963 59 T CB 0.045 68.956 68.868 0.072 0.000 0.955 59 T HN 0.354 nan 8.240 nan 0.000 0.449 60 I N 3.456 124.108 120.570 0.136 0.000 2.406 60 I HA 0.474 4.644 4.170 -0.000 0.000 0.290 60 I C -0.019 176.175 176.117 0.129 0.000 0.999 60 I CA -0.841 60.544 61.300 0.141 0.000 1.124 60 I CB 1.683 39.751 38.000 0.113 0.000 1.289 60 I HN 0.266 nan 8.210 nan 0.000 0.441 61 K N 5.521 126.012 120.400 0.152 0.000 2.378 61 K HA 0.792 5.112 4.320 -0.000 0.000 0.252 61 K C -1.398 175.303 176.600 0.168 0.000 0.931 61 K CA -0.793 55.585 56.287 0.152 0.000 0.794 61 K CB 3.160 35.752 32.500 0.153 0.000 1.181 61 K HN 0.260 nan 8.250 nan 0.000 0.425 62 V N 1.888 121.893 119.914 0.150 0.000 2.789 62 V HA 0.356 4.476 4.120 -0.000 0.000 0.311 62 V C -0.790 175.363 176.094 0.098 0.000 1.073 62 V CA -0.909 61.472 62.300 0.136 0.000 0.921 62 V CB 2.127 34.019 31.823 0.115 0.000 1.009 62 V HN 0.748 nan 8.190 nan 0.000 0.426 63 E N 2.045 122.277 120.200 0.054 0.000 2.210 63 E HA 0.698 5.048 4.350 -0.000 0.000 0.266 63 E C -1.662 174.852 176.600 -0.144 0.000 0.883 63 E CA -0.570 55.768 56.400 -0.103 0.000 0.761 63 E CB 2.696 32.339 29.700 -0.095 0.000 1.156 63 E HN 0.439 nan 8.360 nan 0.000 0.412 64 V N 4.518 124.284 119.914 -0.246 0.000 2.531 64 V HA 0.396 4.516 4.120 -0.000 0.000 0.301 64 V C -2.243 173.635 176.094 -0.360 0.000 1.034 64 V CA -1.866 60.242 62.300 -0.320 0.000 0.865 64 V CB 1.771 33.512 31.823 -0.137 0.000 0.995 64 V HN 0.591 nan 8.190 nan 0.000 0.424 65 P HA 0.225 nan 4.420 nan 0.000 0.278 65 P C -0.969 176.259 177.300 -0.120 0.000 1.238 65 P CA -0.644 62.304 63.100 -0.253 0.000 0.794 65 P CB 1.279 32.813 31.700 -0.276 0.000 0.955 66 K N 2.265 122.681 120.400 0.026 0.000 2.339 66 K HA 0.181 4.501 4.320 -0.000 0.000 0.286 66 K C 0.361 177.061 176.600 0.167 0.000 1.050 66 K CA -0.378 55.939 56.287 0.050 0.000 0.956 66 K CB 0.472 32.956 32.500 -0.026 0.000 0.990 66 K HN 0.144 nan 8.250 nan 0.000 0.475 67 V N 3.479 123.454 119.914 0.100 0.000 2.795 67 V HA 0.054 4.174 4.120 -0.000 0.000 0.243 67 V C 0.741 176.926 176.094 0.151 0.000 1.069 67 V CA 0.683 63.058 62.300 0.124 0.000 1.089 67 V CB -0.072 31.801 31.823 0.084 0.000 0.756 67 V HN 0.902 nan 8.190 nan 0.000 0.471 68 A N 1.322 124.205 122.820 0.105 0.000 2.545 68 A HA 0.328 4.648 4.320 -0.000 0.000 0.253 68 A C 1.326 179.007 177.584 0.161 0.000 1.074 68 A CA 0.935 53.026 52.037 0.089 0.000 0.760 68 A CB -0.792 18.225 19.000 0.027 0.000 1.005 68 A HN 1.491 nan 8.150 nan 0.000 0.506 69 T N -0.593 114.055 114.554 0.157 0.000 4.712 69 T HA -0.278 4.072 4.350 -0.000 0.000 0.304 69 T C 0.163 175.042 174.700 0.298 0.000 1.250 69 T CA 1.511 63.731 62.100 0.200 0.000 2.371 69 T CB -2.431 66.557 68.868 0.199 0.000 1.829 69 T HN 1.530 nan 8.240 nan 0.000 0.953 70 Q N 0.582 120.533 119.800 0.252 0.000 2.327 70 Q HA 0.419 4.759 4.340 -0.000 0.000 0.254 70 Q C -0.799 175.175 176.000 -0.043 0.000 0.952 70 Q CA 0.066 55.921 55.803 0.087 0.000 0.884 70 Q CB 0.862 29.664 28.738 0.106 0.000 1.224 70 Q HN 0.496 nan 8.270 nan 0.000 0.422 71 T N 4.105 118.555 114.554 -0.175 0.000 2.781 71 T HA 0.239 4.589 4.350 -0.000 0.000 0.305 71 T C -0.387 174.238 174.700 -0.125 0.000 1.001 71 T CA -0.520 61.507 62.100 -0.123 0.000 0.950 71 T CB 0.704 69.487 68.868 -0.141 0.000 0.955 71 T HN 0.473 nan 8.240 nan 0.000 0.471 72 V N 3.485 123.357 119.914 -0.071 0.000 2.584 72 V HA 0.257 4.377 4.120 -0.000 0.000 0.303 72 V C 1.675 177.730 176.094 -0.065 0.000 1.035 72 V CA 1.215 63.479 62.300 -0.059 0.000 1.172 72 V CB -0.085 31.721 31.823 -0.028 0.000 0.896 72 V HN 1.214 nan 8.190 nan 0.000 0.486 73 G N 3.508 112.266 108.800 -0.071 0.000 2.184 73 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.264 73 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.264 73 G C 0.558 175.408 174.900 -0.082 0.000 0.975 73 G CA 0.122 45.184 45.100 -0.064 0.000 0.642 73 G HN 1.373 nan 8.290 nan 0.000 0.536 74 G N -1.263 107.467 108.800 -0.117 0.000 2.547 74 G HA2 0.587 4.547 3.960 -0.000 0.000 0.291 74 G HA3 0.587 4.547 3.960 -0.000 0.000 0.291 74 G C -0.084 174.720 174.900 -0.161 0.000 1.211 74 G CA 0.045 45.066 45.100 -0.131 0.000 0.950 74 G HN 0.875 nan 8.290 nan 0.000 0.504 75 V N 1.135 120.964 119.914 -0.143 0.000 2.348 75 V HA 0.244 4.364 4.120 -0.000 0.000 0.270 75 V C -0.182 175.793 176.094 -0.198 0.000 1.037 75 V CA -0.222 61.995 62.300 -0.138 0.000 0.872 75 V CB 0.637 32.411 31.823 -0.081 0.000 1.002 75 V HN 0.713 nan 8.190 nan 0.000 0.464 76 E N 5.766 125.789 120.200 -0.295 0.000 2.114 76 E HA 0.541 4.891 4.350 -0.000 0.000 0.266 76 E C -1.273 175.214 176.600 -0.188 0.000 0.896 76 E CA -0.720 55.412 56.400 -0.447 0.000 0.750 76 E CB 1.823 30.820 29.700 -1.173 0.000 1.121 76 E HN 0.297 nan 8.360 nan 0.000 0.413 77 L N 3.882 125.107 121.223 0.004 0.000 2.354 77 L HA 0.539 4.879 4.340 -0.000 0.000 0.269 77 L C -2.006 175.001 176.870 0.229 0.000 1.005 77 L CA -2.324 52.587 54.840 0.117 0.000 0.819 77 L CB 0.854 42.951 42.059 0.063 0.000 1.311 77 L HN 0.483 nan 8.230 nan 0.000 0.423 78 P HA 0.235 nan 4.420 nan 0.000 0.284 78 P C 0.928 178.373 177.300 0.241 0.000 1.253 78 P CA -0.479 62.723 63.100 0.169 0.000 0.800 78 P CB 1.785 33.553 31.700 0.114 0.000 0.961 79 V N 2.657 122.680 119.914 0.183 0.000 2.278 79 V HA -0.319 3.801 4.120 -0.000 0.000 0.251 79 V C 2.594 178.827 176.094 0.233 0.000 1.062 79 V CA 2.765 65.188 62.300 0.206 0.000 1.038 79 V CB -1.568 30.346 31.823 0.153 0.000 0.646 79 V HN 0.791 nan 8.190 nan 0.000 0.447 80 A N -0.599 122.329 122.820 0.181 0.000 2.186 80 A HA -0.001 4.319 4.320 -0.000 0.000 0.219 80 A C 2.225 179.872 177.584 0.105 0.000 1.159 80 A CA 1.816 53.953 52.037 0.167 0.000 0.680 80 A CB -0.470 18.594 19.000 0.106 0.000 0.787 80 A HN 0.624 nan 8.150 nan 0.000 0.467 81 A N -2.267 120.601 122.820 0.079 0.000 2.095 81 A HA 0.175 4.495 4.320 -0.000 0.000 0.212 81 A C 1.374 178.778 177.584 -0.301 0.000 1.162 81 A CA 0.427 52.391 52.037 -0.123 0.000 0.753 81 A CB -0.408 18.483 19.000 -0.182 0.000 0.840 81 A HN 0.675 nan 8.150 nan 0.000 0.468 82 W N 0.447 121.744 121.300 -0.004 0.000 3.239 82 W HA 0.396 5.056 4.660 -0.000 0.000 0.368 82 W C 0.369 176.836 176.519 -0.087 0.000 1.154 82 W CA -0.238 57.084 57.345 -0.038 0.000 1.860 82 W CB 0.443 29.882 29.460 -0.035 0.000 1.094 82 W HN 0.008 nan 8.180 nan 0.000 0.643 83 R N -0.350 120.176 120.500 0.044 0.000 2.698 83 R HA 0.548 4.888 4.340 -0.000 0.000 0.275 83 R C -0.679 175.458 176.300 -0.272 0.000 1.001 83 R CA -0.721 55.281 56.100 -0.164 0.000 0.896 83 R CB 2.167 32.306 30.300 -0.269 0.000 1.218 83 R HN -0.308 nan 8.270 nan 0.000 0.462 84 S N 1.308 116.781 115.700 -0.379 0.000 2.501 84 S HA 0.555 5.025 4.470 -0.000 0.000 0.301 84 S C -1.409 172.939 174.600 -0.420 0.000 1.096 84 S CA -0.542 57.509 58.200 -0.248 0.000 1.063 84 S CB 0.790 63.921 63.200 -0.115 0.000 1.042 84 S HN 0.347 nan 8.310 nan 0.000 0.494 85 Y N 1.662 121.974 120.300 0.020 0.000 2.350 85 Y HA 0.615 5.165 4.550 0.000 0.000 0.338 85 Y C -0.458 175.462 175.900 0.034 0.000 0.961 85 Y CA -0.974 57.145 58.100 0.031 0.000 1.100 85 Y CB 1.249 39.728 38.460 0.031 0.000 1.179 85 Y HN 0.461 nan 8.280 nan 0.000 0.454 86 L N 4.842 126.170 121.223 0.175 0.000 2.325 86 L HA 0.585 4.925 4.340 -0.000 0.000 0.281 86 L C -1.313 175.631 176.870 0.125 0.000 1.004 86 L CA -0.536 54.378 54.840 0.123 0.000 0.823 86 L CB 0.969 43.081 42.059 0.089 0.000 1.236 86 L HN 0.579 nan 8.230 nan 0.000 0.415 87 N N 6.571 125.331 118.700 0.101 0.000 2.479 87 N HA 0.453 5.193 4.740 -0.000 0.000 0.261 87 N C -1.167 174.386 175.510 0.071 0.000 0.979 87 N CA -0.246 52.856 53.050 0.087 0.000 0.930 87 N CB 1.933 40.463 38.487 0.071 0.000 1.172 87 N HN 0.632 nan 8.380 nan 0.000 0.499 88 M N 1.149 120.794 119.600 0.074 0.000 2.294 88 M HA 0.311 4.791 4.480 -0.000 0.000 0.335 88 M C -0.417 175.926 176.300 0.072 0.000 1.079 88 M CA -0.331 55.007 55.300 0.064 0.000 0.982 88 M CB 1.962 34.597 32.600 0.058 0.000 1.651 88 M HN 0.199 nan 8.290 nan 0.000 0.437 89 E N 2.926 123.165 120.200 0.064 0.000 2.244 89 E HA 0.393 4.743 4.350 -0.000 0.000 0.260 89 E C -1.857 174.787 176.600 0.074 0.000 0.884 89 E CA -0.699 55.745 56.400 0.073 0.000 0.777 89 E CB 2.386 32.119 29.700 0.055 0.000 1.197 89 E HN 0.366 nan 8.360 nan 0.000 0.416 90 L N 3.317 124.604 121.223 0.107 0.000 2.298 90 L HA 0.432 4.772 4.340 -0.000 0.000 0.284 90 L C -0.850 176.099 176.870 0.131 0.000 1.013 90 L CA -0.059 54.843 54.840 0.104 0.000 0.824 90 L CB 1.669 43.782 42.059 0.091 0.000 1.221 90 L HN 0.330 nan 8.230 nan 0.000 0.418 91 T N 6.941 121.547 114.554 0.088 0.000 2.749 91 T HA 0.613 4.963 4.350 -0.000 0.000 0.287 91 T C -0.122 174.626 174.700 0.079 0.000 0.970 91 T CA 0.006 62.151 62.100 0.076 0.000 0.980 91 T CB 0.305 69.203 68.868 0.050 0.000 0.924 91 T HN 0.421 nan 8.240 nan 0.000 0.456 92 I N 5.412 126.035 120.570 0.088 0.000 2.439 92 I HA 0.333 4.503 4.170 -0.000 0.000 0.285 92 I C -2.485 173.661 176.117 0.048 0.000 1.021 92 I CA -2.806 58.543 61.300 0.082 0.000 1.091 92 I CB 2.174 40.247 38.000 0.121 0.000 1.242 92 I HN 0.281 nan 8.210 nan 0.000 0.439 93 P HA 0.051 nan 4.420 nan 0.000 0.266 93 P C 1.236 178.497 177.300 -0.066 0.000 1.195 93 P CA -0.095 63.027 63.100 0.037 0.000 0.768 93 P CB 0.554 32.361 31.700 0.179 0.000 0.838 94 I N -1.709 118.695 120.570 -0.276 0.000 2.850 94 I HA -0.188 3.982 4.170 -0.000 0.000 0.266 94 I C 0.682 176.568 176.117 -0.385 0.000 1.257 94 I CA 1.540 62.623 61.300 -0.361 0.000 1.465 94 I CB -0.756 36.964 38.000 -0.468 0.000 1.091 94 I HN 0.115 nan 8.210 nan 0.000 0.467 95 F N 2.376 122.335 119.950 0.015 0.000 2.780 95 F HA 0.373 4.900 4.527 -0.000 0.000 0.299 95 F C 1.846 177.655 175.800 0.016 0.000 1.146 95 F CA -0.048 57.960 58.000 0.013 0.000 1.428 95 F CB -0.615 38.391 39.000 0.010 0.000 1.115 95 F HN 0.024 nan 8.300 nan 0.000 0.583 96 A N 1.163 124.064 122.820 0.135 0.000 2.451 96 A HA 0.395 4.715 4.320 -0.000 0.000 0.266 96 A C 0.827 178.452 177.584 0.069 0.000 1.119 96 A CA -0.033 52.063 52.037 0.099 0.000 0.786 96 A CB -0.445 18.602 19.000 0.078 0.000 1.061 96 A HN 0.307 nan 8.150 nan 0.000 0.503 97 T N 0.863 115.456 114.554 0.064 0.000 2.771 97 T HA 0.176 4.526 4.350 -0.000 0.000 0.290 97 T C 1.027 175.749 174.700 0.037 0.000 1.005 97 T CA -0.101 62.028 62.100 0.048 0.000 0.944 97 T CB 0.281 69.174 68.868 0.043 0.000 1.147 97 T HN 0.473 nan 8.240 nan 0.000 0.534 98 N N 0.247 118.965 118.700 0.030 0.000 2.188 98 N HA -0.040 4.700 4.740 -0.000 0.000 0.184 98 N C 2.208 177.728 175.510 0.016 0.000 1.018 98 N CA 1.268 54.332 53.050 0.023 0.000 0.858 98 N CB -0.779 37.719 38.487 0.019 0.000 0.989 98 N HN 0.588 nan 8.380 nan 0.000 0.426 99 S N 0.817 116.527 115.700 0.017 0.000 2.356 99 S HA -0.106 4.364 4.470 -0.000 0.000 0.223 99 S C 1.215 175.823 174.600 0.013 0.000 1.032 99 S CA 1.086 59.294 58.200 0.012 0.000 1.005 99 S CB -0.326 62.882 63.200 0.013 0.000 0.867 99 S HN 0.347 nan 8.310 nan 0.000 0.449 100 D N 1.006 121.420 120.400 0.022 0.000 2.133 100 D HA -0.103 4.537 4.640 -0.000 0.000 0.195 100 D C 2.054 178.364 176.300 0.017 0.000 0.997 100 D CA 1.003 55.018 54.000 0.025 0.000 0.840 100 D CB -0.580 40.245 40.800 0.042 0.000 0.947 100 D HN 0.374 nan 8.370 nan 0.000 0.452 101 C N 0.823 120.133 119.300 0.016 0.000 2.440 101 C HA -0.050 4.410 4.460 -0.000 0.000 0.278 101 C C 2.578 177.557 174.990 -0.019 0.000 1.295 101 C CA 0.198 59.217 59.018 0.001 0.000 1.738 101 C CB -0.760 26.984 27.740 0.007 0.000 1.987 101 C HN 0.400 nan 8.230 nan 0.000 0.492 102 E N 0.539 120.730 120.200 -0.013 0.000 2.110 102 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 102 E C 2.024 178.611 176.600 -0.021 0.000 0.988 102 E CA 0.902 57.289 56.400 -0.021 0.000 0.804 102 E CB -0.229 29.463 29.700 -0.014 0.000 0.745 102 E HN 0.610 nan 8.360 nan 0.000 0.458 103 L N 0.929 122.146 121.223 -0.011 0.000 2.046 103 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 103 L C 2.165 179.027 176.870 -0.014 0.000 1.077 103 L CA 1.161 55.995 54.840 -0.010 0.000 0.747 103 L CB -0.050 42.008 42.059 -0.002 0.000 0.896 103 L HN 0.121 nan 8.230 nan 0.000 0.432 104 I N -1.421 119.140 120.570 -0.015 0.000 2.286 104 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 104 I C 2.256 178.351 176.117 -0.036 0.000 1.115 104 I CA 0.953 62.241 61.300 -0.019 0.000 1.392 104 I CB -0.280 37.711 38.000 -0.016 0.000 1.065 104 I HN 0.103 nan 8.210 nan 0.000 0.418 105 V N 0.804 120.689 119.914 -0.049 0.000 2.453 105 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 105 V C 2.373 178.438 176.094 -0.047 0.000 1.048 105 V CA 1.654 63.917 62.300 -0.063 0.000 1.049 105 V CB -0.612 31.166 31.823 -0.075 0.000 0.672 105 V HN 0.380 nan 8.190 nan 0.000 0.457 106 K N 0.435 120.814 120.400 -0.035 0.000 2.097 106 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 106 K C 2.311 178.897 176.600 -0.024 0.000 1.049 106 K CA 1.411 57.681 56.287 -0.028 0.000 0.933 106 K CB -0.403 32.084 32.500 -0.021 0.000 0.717 106 K HN 0.465 nan 8.250 nan 0.000 0.442 107 A N 1.242 124.050 122.820 -0.021 0.000 1.933 107 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 107 A C 2.098 179.671 177.584 -0.018 0.000 1.175 107 A CA 1.510 53.538 52.037 -0.016 0.000 0.628 107 A CB -0.424 18.569 19.000 -0.012 0.000 0.814 107 A HN 0.195 nan 8.150 nan 0.000 0.444 108 M N -1.073 118.512 119.600 -0.026 0.000 2.200 108 M HA -0.172 4.308 4.480 -0.000 0.000 0.265 108 M C 2.408 178.693 176.300 -0.026 0.000 1.066 108 M CA 1.432 56.716 55.300 -0.026 0.000 1.127 108 M CB -0.392 32.185 32.600 -0.038 0.000 1.379 108 M HN 0.497 nan 8.290 nan 0.000 0.420 109 Q N -0.094 119.688 119.800 -0.030 0.000 2.079 109 Q HA -0.084 4.256 4.340 -0.000 0.000 0.200 109 Q C 2.237 178.225 176.000 -0.020 0.000 0.974 109 Q CA 1.445 57.231 55.803 -0.028 0.000 0.840 109 Q CB -0.455 28.264 28.738 -0.032 0.000 0.898 109 Q HN 0.659 nan 8.270 nan 0.000 0.430 110 G N 1.426 110.215 108.800 -0.019 0.000 2.418 110 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 110 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 110 G C 1.432 176.324 174.900 -0.013 0.000 1.158 110 G CA 0.631 45.722 45.100 -0.015 0.000 0.771 110 G HN 0.262 nan 8.290 nan 0.000 0.545 111 L N 0.144 121.359 121.223 -0.013 0.000 2.079 111 L HA 0.066 4.406 4.340 -0.000 0.000 0.210 111 L C 2.180 179.044 176.870 -0.009 0.000 1.081 111 L CA 1.573 56.407 54.840 -0.010 0.000 0.752 111 L CB -0.147 41.907 42.059 -0.008 0.000 0.896 111 L HN 0.215 nan 8.230 nan 0.000 0.433 112 L N -1.048 120.170 121.223 -0.009 0.000 2.640 112 L HA 0.142 4.482 4.340 -0.000 0.000 0.230 112 L C 0.988 177.854 176.870 -0.007 0.000 1.123 112 L CA -0.260 54.576 54.840 -0.006 0.000 0.900 112 L CB -0.343 41.714 42.059 -0.005 0.000 1.146 112 L HN 0.088 nan 8.230 nan 0.000 0.484 113 K N 1.271 121.665 120.400 -0.010 0.000 2.469 113 K HA -0.051 4.269 4.320 -0.000 0.000 0.274 113 K C -0.264 176.332 176.600 -0.007 0.000 0.983 113 K CA -0.238 56.043 56.287 -0.009 0.000 0.974 113 K CB 0.509 33.002 32.500 -0.011 0.000 0.913 113 K HN -0.129 nan 8.250 nan 0.000 0.493 114 D N 1.620 122.016 120.400 -0.006 0.000 2.493 114 D HA 0.083 4.723 4.640 -0.000 0.000 0.240 114 D C 0.997 177.294 176.300 -0.006 0.000 1.142 114 D CA 1.916 55.914 54.000 -0.004 0.000 0.872 114 D CB 0.544 41.342 40.800 -0.003 0.000 1.173 114 D HN 0.738 nan 8.370 nan 0.000 0.467 115 G N 2.742 111.539 108.800 -0.005 0.000 2.241 115 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.244 115 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.244 115 G C 0.529 175.421 174.900 -0.014 0.000 0.998 115 G CA -0.278 44.817 45.100 -0.008 0.000 0.621 115 G HN 0.545 nan 8.290 nan 0.000 0.519 116 N N 1.695 120.386 118.700 -0.015 0.000 2.467 116 N HA 0.371 5.111 4.740 -0.000 0.000 0.262 116 N C -0.571 174.924 175.510 -0.025 0.000 1.234 116 N CA -1.106 51.932 53.050 -0.020 0.000 0.952 116 N CB 1.239 39.716 38.487 -0.017 0.000 1.158 116 N HN 0.128 nan 8.380 nan 0.000 0.463 117 P HA -0.208 nan 4.420 nan 0.000 0.213 117 P C 1.450 178.730 177.300 -0.033 0.000 1.176 117 P CA 1.383 64.453 63.100 -0.050 0.000 0.919 117 P CB 0.212 31.874 31.700 -0.064 0.000 0.791 118 I N 1.077 121.634 120.570 -0.022 0.000 2.087 118 I HA -0.186 3.983 4.170 -0.000 0.000 0.240 118 I C -0.111 176.006 176.117 -0.001 0.000 1.054 118 I CA 2.574 63.869 61.300 -0.009 0.000 1.311 118 I CB -3.197 34.800 38.000 -0.004 0.000 1.024 118 I HN 0.125 nan 8.210 nan 0.000 0.402 119 P HA -0.054 nan 4.420 nan 0.000 0.219 119 P C 1.789 179.094 177.300 0.008 0.000 1.150 119 P CA 1.293 64.396 63.100 0.006 0.000 0.814 119 P CB -0.035 31.668 31.700 0.004 0.000 0.787 120 S N 0.244 115.945 115.700 0.002 0.000 2.402 120 S HA -0.050 4.420 4.470 -0.000 0.000 0.229 120 S C 2.187 176.801 174.600 0.023 0.000 1.021 120 S CA 1.282 59.486 58.200 0.008 0.000 0.974 120 S CB -0.788 62.409 63.200 -0.006 0.000 0.800 120 S HN 0.209 nan 8.310 nan 0.000 0.484 121 A N 1.736 124.567 122.820 0.020 0.000 1.854 121 A HA 0.049 4.369 4.320 -0.000 0.000 0.214 121 A C 2.045 179.655 177.584 0.043 0.000 1.192 121 A CA 0.951 53.014 52.037 0.044 0.000 0.611 121 A CB -0.719 18.299 19.000 0.031 0.000 0.832 121 A HN 0.438 nan 8.150 nan 0.000 0.442 122 I N 0.103 120.690 120.570 0.029 0.000 2.151 122 I HA -0.340 3.830 4.170 -0.000 0.000 0.243 122 I C 2.926 179.058 176.117 0.024 0.000 1.080 122 I CA 1.348 62.664 61.300 0.026 0.000 1.339 122 I CB -0.395 37.617 38.000 0.022 0.000 1.039 122 I HN 0.360 nan 8.210 nan 0.000 0.409 123 A N 0.433 123.267 122.820 0.024 0.000 2.019 123 A HA 0.016 4.336 4.320 -0.000 0.000 0.219 123 A C 2.137 179.735 177.584 0.024 0.000 1.164 123 A CA 1.628 53.678 52.037 0.022 0.000 0.644 123 A CB -0.523 18.489 19.000 0.020 0.000 0.805 123 A HN 0.455 nan 8.150 nan 0.000 0.449 124 A N -1.051 121.789 122.820 0.034 0.000 2.507 124 A HA 0.347 4.667 4.320 -0.000 0.000 0.270 124 A C 0.643 178.246 177.584 0.033 0.000 1.318 124 A CA 0.011 52.070 52.037 0.037 0.000 0.924 124 A CB -0.473 18.564 19.000 0.061 0.000 1.061 124 A HN 0.397 nan 8.150 nan 0.000 0.516 125 N N 0.097 118.812 118.700 0.025 0.000 2.708 125 N HA -0.142 4.598 4.740 -0.000 0.000 0.249 125 N C -0.200 175.326 175.510 0.027 0.000 1.097 125 N CA 1.332 54.392 53.050 0.017 0.000 0.710 125 N CB -1.050 37.438 38.487 0.002 0.000 1.032 125 N HN 0.538 nan 8.380 nan 0.000 0.551 126 S N -1.820 113.911 115.700 0.053 0.000 2.806 126 S HA 0.880 5.350 4.470 -0.000 0.000 0.315 126 S C 0.902 175.559 174.600 0.094 0.000 1.127 126 S CA -0.205 58.044 58.200 0.082 0.000 0.918 126 S CB 2.285 65.579 63.200 0.157 0.000 1.240 126 S HN 0.363 nan 8.310 nan 0.000 0.552 127 G N -0.188 108.693 108.800 0.135 0.000 2.971 127 G HA2 0.641 4.601 3.960 -0.000 0.000 0.235 127 G HA3 0.641 4.601 3.960 -0.000 0.000 0.235 127 G C -1.000 173.997 174.900 0.161 0.000 1.351 127 G CA -0.592 44.577 45.100 0.116 0.000 1.039 127 G HN 0.485 nan 8.290 nan 0.000 0.563 128 I N 0.670 121.302 120.570 0.103 0.000 2.428 128 I HA 0.491 4.661 4.170 -0.000 0.000 0.296 128 I C -0.319 175.864 176.117 0.111 0.000 0.985 128 I CA -0.546 60.766 61.300 0.021 0.000 1.260 128 I CB 0.591 38.581 38.000 -0.017 0.000 1.389 128 I HN 0.679 nan 8.210 nan 0.000 0.484 129 Y N 0.000 120.300 120.300 0.001 0.000 2.660 129 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 129 Y CA 0.000 58.100 58.100 0.000 0.000 1.940 129 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758