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 2c4z_1_A 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 0.000 177.624 177.584 0.067 0.000 1.274 1 A CA 0.000 52.067 52.037 0.050 0.000 0.836 1 A CB 0.000 19.029 19.000 0.049 0.000 0.831 2 S N -0.708 115.041 115.700 0.083 0.000 3.034 2 S HA 0.112 4.582 4.470 0.000 0.000 0.235 2 S C -0.484 174.197 174.600 0.134 0.000 0.575 2 S CA 0.609 58.879 58.200 0.116 0.000 1.138 2 S CB -1.102 62.170 63.200 0.119 0.000 0.907 2 S HN 2.148 nan 8.310 nan 0.000 0.590 3 N N 3.455 122.245 118.700 0.150 0.000 2.336 3 N HA 0.132 4.872 4.740 0.000 0.000 0.189 3 N C 0.183 175.867 175.510 0.290 0.000 1.113 3 N CA -0.066 53.083 53.050 0.164 0.000 0.858 3 N CB -0.073 38.481 38.487 0.112 0.000 0.970 3 N HN 0.435 nan 8.380 nan 0.000 0.471 4 F N 3.466 123.464 119.950 0.080 0.000 2.679 4 F HA 0.279 4.806 4.527 0.000 0.000 0.351 4 F C 0.243 176.101 175.800 0.097 0.000 1.279 4 F CA -0.986 57.037 58.000 0.038 0.000 1.227 4 F CB -1.256 37.651 39.000 -0.156 0.000 1.623 4 F HN 0.018 nan 8.300 nan 0.000 0.666 5 T N 1.056 115.909 114.554 0.497 0.000 2.926 5 T HA 0.512 4.862 4.350 0.000 0.000 0.289 5 T C -0.371 174.655 174.700 0.544 0.000 1.054 5 T CA -1.047 61.255 62.100 0.336 0.000 1.015 5 T CB 1.950 70.959 68.868 0.236 0.000 1.167 5 T HN 0.485 nan 8.240 nan 0.000 0.526 6 Q N 0.571 120.574 119.800 0.338 0.000 2.312 6 Q HA 0.620 4.960 4.340 0.000 0.000 0.236 6 Q C -0.928 175.282 176.000 0.350 0.000 0.965 6 Q CA -0.879 55.123 55.803 0.331 0.000 0.894 6 Q CB 0.568 29.380 28.738 0.124 0.000 1.225 6 Q HN 0.785 nan 8.270 nan 0.000 0.478 7 F N -2.586 117.390 119.950 0.045 0.000 2.741 7 F HA 0.574 5.101 4.527 0.000 0.000 0.313 7 F C -1.709 174.051 175.800 -0.067 0.000 1.153 7 F CA -1.566 56.416 58.000 -0.029 0.000 0.931 7 F CB 0.797 39.751 39.000 -0.077 0.000 1.335 7 F HN 0.260 nan 8.300 nan 0.000 0.460 8 V N 3.418 123.372 119.914 0.066 0.000 2.372 8 V HA 0.115 4.236 4.120 0.000 0.000 0.261 8 V C 0.761 176.833 176.094 -0.037 0.000 1.055 8 V CA -0.157 62.102 62.300 -0.067 0.000 0.930 8 V CB 0.508 32.323 31.823 -0.013 0.000 1.031 8 V HN 0.887 nan 8.190 nan 0.000 0.479 9 L N 6.633 127.702 121.223 -0.256 0.000 2.068 9 L HA 0.152 4.492 4.340 0.000 0.000 0.204 9 L C 0.808 177.621 176.870 -0.095 0.000 1.076 9 L CA 1.906 56.652 54.840 -0.157 0.000 0.753 9 L CB 0.382 42.254 42.059 -0.312 0.000 0.910 9 L HN 0.428 nan 8.230 nan 0.000 0.439 10 V N 1.218 121.029 119.914 -0.171 0.000 2.378 10 V HA 0.313 4.433 4.120 0.000 0.000 0.288 10 V C -1.076 174.963 176.094 -0.092 0.000 1.016 10 V CA -0.897 61.334 62.300 -0.116 0.000 0.840 10 V CB 1.151 32.881 31.823 -0.155 0.000 0.994 10 V HN 0.170 nan 8.190 nan 0.000 0.431 11 D N 4.110 124.481 120.400 -0.048 0.000 2.317 11 D HA 0.287 4.927 4.640 0.000 0.000 0.234 11 D C 0.003 176.286 176.300 -0.029 0.000 1.112 11 D CA -0.232 53.746 54.000 -0.036 0.000 0.840 11 D CB 0.897 41.686 40.800 -0.019 0.000 1.078 11 D HN 0.441 nan 8.370 nan 0.000 0.486 12 N N 2.912 121.592 118.700 -0.032 0.000 2.599 12 N HA 0.276 5.016 4.740 0.000 0.000 0.309 12 N C 0.010 175.509 175.510 -0.019 0.000 1.743 12 N CA -0.295 52.742 53.050 -0.022 0.000 0.918 12 N CB 1.102 39.574 38.487 -0.024 0.000 1.339 12 N HN 0.663 nan 8.380 nan 0.000 0.493 13 G N 0.681 109.470 108.800 -0.017 0.000 2.331 13 G HA2 -0.199 3.761 3.960 0.000 0.000 0.254 13 G HA3 -0.199 3.761 3.960 0.000 0.000 0.254 13 G C 1.082 175.972 174.900 -0.017 0.000 0.879 13 G CA 0.271 45.362 45.100 -0.014 0.000 1.287 13 G HN 0.632 nan 8.290 nan 0.000 0.383 14 G N 0.979 109.768 108.800 -0.019 0.000 2.475 14 G HA2 0.111 4.071 3.960 0.000 0.000 0.321 14 G HA3 0.111 4.071 3.960 0.000 0.000 0.321 14 G C 0.750 175.637 174.900 -0.022 0.000 0.922 14 G CA 1.610 46.697 45.100 -0.021 0.000 0.843 14 G HN 2.713 nan 8.290 nan 0.000 0.511 15 T N -4.799 109.740 114.554 -0.025 0.000 3.348 15 T HA 0.618 4.968 4.350 0.000 0.000 0.328 15 T C 0.711 175.395 174.700 -0.027 0.000 0.913 15 T CA 0.485 62.571 62.100 -0.023 0.000 1.043 15 T CB 1.260 70.118 68.868 -0.016 0.000 1.021 15 T HN 1.937 nan 8.240 nan 0.000 0.461 16 G N 2.153 110.933 108.800 -0.034 0.000 2.131 16 G HA2 -0.167 3.793 3.960 0.000 0.000 0.223 16 G HA3 -0.167 3.793 3.960 0.000 0.000 0.223 16 G C -0.439 174.426 174.900 -0.059 0.000 0.990 16 G CA -0.367 44.711 45.100 -0.038 0.000 0.671 16 G HN 0.815 nan 8.290 nan 0.000 0.521 17 D N 0.164 120.524 120.400 -0.067 0.000 2.390 17 D HA 0.405 5.046 4.640 0.000 0.000 0.249 17 D C 0.678 176.890 176.300 -0.146 0.000 1.144 17 D CA 0.051 53.995 54.000 -0.093 0.000 0.880 17 D CB 1.636 42.391 40.800 -0.075 0.000 1.182 17 D HN 0.121 nan 8.370 nan 0.000 0.451 18 V N 2.944 122.723 119.914 -0.224 0.000 2.372 18 V HA 0.209 4.329 4.120 0.000 0.000 0.261 18 V C 0.726 176.616 176.094 -0.340 0.000 1.055 18 V CA -0.266 61.813 62.300 -0.368 0.000 0.930 18 V CB 0.915 32.310 31.823 -0.713 0.000 1.031 18 V HN 0.554 nan 8.190 nan 0.000 0.479 19 T N 4.878 119.269 114.554 -0.271 0.000 2.859 19 T HA 0.662 5.012 4.350 0.000 0.000 0.281 19 T C -0.793 173.737 174.700 -0.283 0.000 1.005 19 T CA -0.404 61.542 62.100 -0.257 0.000 1.025 19 T CB 1.600 70.377 68.868 -0.153 0.000 0.977 19 T HN 0.340 nan 8.240 nan 0.000 0.458 20 V N 3.464 123.141 119.914 -0.396 0.000 2.680 20 V HA 0.884 5.004 4.120 0.000 0.000 0.309 20 V C -0.049 175.976 176.094 -0.115 0.000 1.052 20 V CA -0.499 61.615 62.300 -0.311 0.000 0.908 20 V CB 1.627 33.135 31.823 -0.525 0.000 1.001 20 V HN 1.240 nan 8.190 nan 0.000 0.431 21 A N 6.365 129.234 122.820 0.081 0.000 2.413 21 A HA 0.953 5.273 4.320 0.000 0.000 0.307 21 A C -2.993 174.648 177.584 0.094 0.000 1.087 21 A CA -2.045 50.083 52.037 0.151 0.000 0.750 21 A CB 1.969 20.977 19.000 0.013 0.000 1.296 21 A HN 0.616 nan 8.150 nan 0.000 0.423 22 P HA 0.054 nan 4.420 nan 0.000 0.262 22 P C 0.539 177.586 177.300 -0.421 0.000 1.182 22 P CA 0.831 63.486 63.100 -0.742 0.000 0.761 22 P CB 0.817 31.746 31.700 -1.286 0.000 0.795 23 S N 1.038 116.563 115.700 -0.291 0.000 2.679 23 S HA 0.253 4.723 4.470 0.000 0.000 0.258 23 S C 0.269 174.833 174.600 -0.060 0.000 1.068 23 S CA -0.187 57.937 58.200 -0.127 0.000 1.115 23 S CB -0.003 63.180 63.200 -0.028 0.000 1.078 23 S HN 0.441 nan 8.310 nan 0.000 0.603 24 N N -0.500 118.188 118.700 -0.019 0.000 3.340 24 N HA 0.337 5.077 4.740 0.000 0.000 0.234 24 N C -2.060 173.591 175.510 0.236 0.000 1.196 24 N CA -0.476 52.629 53.050 0.092 0.000 0.958 24 N CB 1.043 39.580 38.487 0.084 0.000 1.608 24 N HN 0.029 nan 8.380 nan 0.000 0.515 25 F N 1.187 121.192 119.950 0.092 0.000 2.859 25 F HA 0.548 5.075 4.527 0.000 0.000 0.324 25 F C 0.167 175.984 175.800 0.030 0.000 1.158 25 F CA -0.385 57.665 58.000 0.083 0.000 1.147 25 F CB -0.156 38.940 39.000 0.160 0.000 1.137 25 F HN 0.577 nan 8.300 nan 0.000 0.516 26 A N 1.168 124.117 122.820 0.215 0.000 2.511 26 A HA 0.260 4.580 4.320 0.000 0.000 0.242 26 A C 0.964 178.593 177.584 0.075 0.000 1.069 26 A CA 0.572 52.662 52.037 0.090 0.000 0.763 26 A CB -0.186 18.856 19.000 0.070 0.000 1.001 26 A HN 0.502 nan 8.150 nan 0.000 0.498 27 N N 0.724 119.428 118.700 0.006 0.000 2.747 27 N HA -0.208 4.532 4.740 0.000 0.000 0.249 27 N C 0.846 176.360 175.510 0.007 0.000 1.107 27 N CA 1.891 54.940 53.050 -0.001 0.000 0.707 27 N CB -1.493 37.009 38.487 0.025 0.000 1.054 27 N HN 2.125 nan 8.380 nan 0.000 0.555 28 G N -1.555 107.219 108.800 -0.042 0.000 2.179 28 G HA2 -0.316 3.644 3.960 0.000 0.000 0.257 28 G HA3 -0.316 3.644 3.960 0.000 0.000 0.257 28 G C -0.032 175.016 174.900 0.248 0.000 1.010 28 G CA 0.506 45.610 45.100 0.007 0.000 0.736 28 G HN 0.497 nan 8.290 nan 0.000 0.513 29 V N 0.708 120.795 119.914 0.288 0.000 2.350 29 V HA 0.736 4.856 4.120 0.000 0.000 0.285 29 V C 0.721 176.914 176.094 0.165 0.000 1.014 29 V CA -0.534 61.890 62.300 0.207 0.000 0.831 29 V CB 1.285 33.191 31.823 0.138 0.000 1.000 29 V HN 1.007 nan 8.190 nan 0.000 0.433 30 A N 4.425 127.163 122.820 -0.137 0.000 2.409 30 A HA 0.571 4.891 4.320 0.000 0.000 0.262 30 A C 0.067 177.506 177.584 -0.241 0.000 1.113 30 A CA -0.063 51.555 52.037 -0.699 0.000 0.790 30 A CB 0.356 18.509 19.000 -1.413 0.000 1.046 30 A HN 0.853 nan 8.150 nan 0.000 0.496 31 E N 2.314 122.427 120.200 -0.145 0.000 2.288 31 E HA 0.511 4.861 4.350 0.000 0.000 0.268 31 E C -1.625 175.026 176.600 0.085 0.000 0.885 31 E CA -0.575 55.894 56.400 0.114 0.000 0.767 31 E CB 1.293 31.069 29.700 0.126 0.000 1.220 31 E HN 0.758 nan 8.360 nan 0.000 0.427 32 W N 5.040 126.442 121.300 0.169 0.000 3.022 32 W HA 0.498 5.158 4.660 0.000 0.000 0.335 32 W C -0.348 176.199 176.519 0.047 0.000 1.133 32 W CA -0.689 56.724 57.345 0.113 0.000 1.219 32 W CB 1.711 31.249 29.460 0.130 0.000 1.409 32 W HN 0.495 nan 8.180 nan 0.000 0.507 33 I N -0.317 120.386 120.570 0.221 0.000 3.095 33 I HA 0.659 4.829 4.170 0.000 0.000 0.310 33 I C -0.077 176.081 176.117 0.068 0.000 1.196 33 I CA -0.901 60.479 61.300 0.133 0.000 0.985 33 I CB 2.010 40.067 38.000 0.096 0.000 1.250 33 I HN 0.205 nan 8.210 nan 0.000 0.446 34 S N 1.526 117.263 115.700 0.061 0.000 2.672 34 S HA 0.402 4.872 4.470 0.000 0.000 0.276 34 S C 0.093 174.703 174.600 0.016 0.000 1.207 34 S CA -0.689 57.516 58.200 0.008 0.000 1.002 34 S CB 1.348 64.561 63.200 0.020 0.000 0.998 34 S HN 0.624 nan 8.310 nan 0.000 0.542 35 S N 3.008 118.702 115.700 -0.009 0.000 2.962 35 S HA 0.263 4.733 4.470 0.000 0.000 0.320 35 S C -0.153 174.450 174.600 0.006 0.000 1.186 35 S CA -0.389 57.807 58.200 -0.006 0.000 1.180 35 S CB -1.411 61.778 63.200 -0.019 0.000 1.491 35 S HN 0.618 nan 8.310 nan 0.000 0.556 36 N N 0.368 119.077 118.700 0.015 0.000 2.934 36 N HA 0.243 4.983 4.740 0.000 0.000 0.253 36 N C -0.903 174.612 175.510 0.009 0.000 1.466 36 N CA -0.616 52.443 53.050 0.015 0.000 0.858 36 N CB 1.676 40.182 38.487 0.032 0.000 1.459 36 N HN 0.476 nan 8.380 nan 0.000 0.532 37 S N -0.041 115.660 115.700 0.002 0.000 2.564 37 S HA 0.182 4.652 4.470 0.000 0.000 0.278 37 S C 1.167 175.769 174.600 0.003 0.000 1.333 37 S CA -0.221 57.978 58.200 -0.000 0.000 1.048 37 S CB 1.656 64.852 63.200 -0.006 0.000 0.900 37 S HN 0.579 nan 8.310 nan 0.000 0.505 38 R N 1.846 122.350 120.500 0.008 0.000 2.211 38 R HA -0.124 4.216 4.340 0.000 0.000 0.240 38 R C 2.332 178.636 176.300 0.006 0.000 1.144 38 R CA 1.837 57.946 56.100 0.014 0.000 0.992 38 R CB -0.827 29.484 30.300 0.018 0.000 0.869 38 R HN 0.905 nan 8.270 nan 0.000 0.462 39 S N -1.350 114.347 115.700 -0.004 0.000 2.496 39 S HA -0.038 4.432 4.470 0.000 0.000 0.224 39 S C 1.301 175.877 174.600 -0.040 0.000 0.996 39 S CA 0.382 58.573 58.200 -0.014 0.000 0.927 39 S CB 0.171 63.363 63.200 -0.013 0.000 0.774 39 S HN 0.435 nan 8.310 nan 0.000 0.524 40 Q N 0.508 120.283 119.800 -0.042 0.000 2.171 40 Q HA 0.497 4.837 4.340 0.000 0.000 0.218 40 Q C 0.198 176.158 176.000 -0.067 0.000 0.822 40 Q CA -0.104 55.655 55.803 -0.074 0.000 0.987 40 Q CB 1.037 29.739 28.738 -0.060 0.000 1.144 40 Q HN 0.635 nan 8.270 nan 0.000 0.494 41 A N 0.411 123.216 122.820 -0.026 0.000 2.322 41 A HA 0.392 4.712 4.320 0.000 0.000 0.269 41 A C -0.936 176.656 177.584 0.013 0.000 1.094 41 A CA -0.263 51.795 52.037 0.034 0.000 0.807 41 A CB 0.216 19.249 19.000 0.055 0.000 1.047 41 A HN 0.176 nan 8.150 nan 0.000 0.487 42 Y N 0.629 120.901 120.300 -0.046 0.000 2.309 42 Y HA 0.437 4.987 4.550 0.000 0.000 0.327 42 Y C 0.722 176.617 175.900 -0.009 0.000 1.172 42 Y CA 0.800 58.871 58.100 -0.048 0.000 1.280 42 Y CB 1.015 39.435 38.460 -0.067 0.000 1.234 42 Y HN 0.669 nan 8.280 nan 0.000 0.512 43 K N 1.852 122.342 120.400 0.150 0.000 2.468 43 K HA 0.740 5.060 4.320 0.000 0.000 0.252 43 K C -2.214 174.491 176.600 0.176 0.000 0.932 43 K CA -0.636 55.745 56.287 0.156 0.000 0.794 43 K CB 1.566 34.137 32.500 0.119 0.000 1.241 43 K HN 0.467 nan 8.250 nan 0.000 0.428 44 V N 2.674 122.737 119.914 0.249 0.000 2.638 44 V HA 0.482 4.602 4.120 0.000 0.000 0.306 44 V C -0.540 175.805 176.094 0.419 0.000 1.052 44 V CA -0.720 61.737 62.300 0.262 0.000 0.885 44 V CB 1.721 33.644 31.823 0.166 0.000 0.999 44 V HN 0.991 nan 8.190 nan 0.000 0.424 45 T N 0.488 115.233 114.554 0.318 0.000 2.907 45 T HA 0.759 5.109 4.350 0.000 0.000 0.292 45 T C -0.836 174.034 174.700 0.284 0.000 1.043 45 T CA -0.758 61.539 62.100 0.330 0.000 1.003 45 T CB 1.802 70.799 68.868 0.216 0.000 1.084 45 T HN 0.887 nan 8.240 nan 0.000 0.483 46 C N 2.529 121.998 119.300 0.282 0.000 2.880 46 C HA 0.917 5.377 4.460 0.000 0.000 0.320 46 C C -0.942 174.131 174.990 0.137 0.000 1.176 46 C CA 0.123 59.270 59.018 0.216 0.000 1.390 46 C CB 0.705 28.610 27.740 0.276 0.000 1.846 46 C HN 1.486 nan 8.230 nan 0.000 0.478 47 S N 3.948 119.720 115.700 0.119 0.000 2.537 47 S HA 0.826 5.296 4.470 0.000 0.000 0.270 47 S C -1.478 173.114 174.600 -0.013 0.000 1.142 47 S CA -0.567 57.674 58.200 0.068 0.000 0.870 47 S CB 1.194 64.435 63.200 0.068 0.000 1.112 47 S HN 1.144 nan 8.310 nan 0.000 0.466 48 V N 2.182 122.032 119.914 -0.107 0.000 2.628 48 V HA 0.845 4.965 4.120 0.000 0.000 0.306 48 V C 0.008 175.986 176.094 -0.192 0.000 1.045 48 V CA -0.806 61.303 62.300 -0.318 0.000 0.905 48 V CB 1.642 33.159 31.823 -0.510 0.000 0.997 48 V HN 1.143 nan 8.190 nan 0.000 0.436 49 R N 2.561 122.944 120.500 -0.195 0.000 2.707 49 R HA 0.508 4.848 4.340 0.000 0.000 0.272 49 R C -1.032 175.201 176.300 -0.111 0.000 1.011 49 R CA -0.775 55.256 56.100 -0.115 0.000 0.893 49 R CB 1.983 32.243 30.300 -0.067 0.000 1.233 49 R HN 0.653 nan 8.270 nan 0.000 0.464 50 Q N 1.918 121.669 119.800 -0.082 0.000 3.181 50 Q HA 0.092 4.432 4.340 0.000 0.000 0.293 50 Q C 0.558 176.530 176.000 -0.047 0.000 1.406 50 Q CA 0.315 56.076 55.803 -0.069 0.000 1.026 50 Q CB 0.388 29.088 28.738 -0.062 0.000 1.630 50 Q HN 0.762 nan 8.270 nan 0.000 0.553 51 S N -0.077 115.599 115.700 -0.040 0.000 2.428 51 S HA -0.180 4.290 4.470 0.000 0.000 0.240 51 S C 0.924 175.517 174.600 -0.012 0.000 1.036 51 S CA 1.106 59.294 58.200 -0.021 0.000 1.009 51 S CB -0.141 63.053 63.200 -0.010 0.000 0.803 51 S HN 0.490 nan 8.310 nan 0.000 0.486 52 S N -1.708 113.983 115.700 -0.015 0.000 2.705 52 S HA 0.744 5.214 4.470 0.000 0.000 0.280 52 S C 0.765 175.356 174.600 -0.015 0.000 1.174 52 S CA -0.159 58.037 58.200 -0.007 0.000 0.823 52 S CB 0.807 64.011 63.200 0.007 0.000 1.162 52 S HN 0.568 nan 8.310 nan 0.000 0.487 53 A N 0.597 123.413 122.820 -0.006 0.000 1.972 53 A HA 0.044 4.364 4.320 0.000 0.000 0.219 53 A C 1.568 179.135 177.584 -0.029 0.000 1.169 53 A CA 1.432 53.461 52.037 -0.012 0.000 0.635 53 A CB -0.580 18.424 19.000 0.006 0.000 0.810 53 A HN 0.790 nan 8.150 nan 0.000 0.446 54 Q N -0.910 118.884 119.800 -0.011 0.000 2.135 54 Q HA 0.260 4.600 4.340 0.000 0.000 0.231 54 Q C -0.937 175.040 176.000 -0.038 0.000 0.817 54 Q CA -0.188 55.594 55.803 -0.035 0.000 1.073 54 Q CB 0.399 29.191 28.738 0.090 0.000 1.176 54 Q HN 0.683 nan 8.270 nan 0.000 0.478 55 N N 0.324 119.006 118.700 -0.030 0.000 2.357 55 N HA 0.505 5.245 4.740 0.000 0.000 0.284 55 N C -1.288 174.203 175.510 -0.032 0.000 1.236 55 N CA -0.725 52.317 53.050 -0.014 0.000 0.774 55 N CB 1.929 40.425 38.487 0.015 0.000 1.534 55 N HN -0.118 nan 8.380 nan 0.000 0.478 56 R N 1.080 121.569 120.500 -0.019 0.000 2.628 56 R HA 0.399 4.739 4.340 0.000 0.000 0.288 56 R C -1.188 175.102 176.300 -0.018 0.000 0.980 56 R CA -0.753 55.316 56.100 -0.052 0.000 0.891 56 R CB 2.314 32.572 30.300 -0.070 0.000 1.188 56 R HN 0.366 nan 8.270 nan 0.000 0.450 57 K N 2.837 123.195 120.400 -0.070 0.000 2.426 57 K HA 0.317 4.637 4.320 0.000 0.000 0.254 57 K C -1.494 175.070 176.600 -0.060 0.000 0.936 57 K CA -0.570 55.716 56.287 -0.001 0.000 0.801 57 K CB 1.051 33.556 32.500 0.008 0.000 1.139 57 K HN 0.437 nan 8.250 nan 0.000 0.424 58 Y N 1.321 121.628 120.300 0.012 0.000 2.323 58 Y HA 0.267 4.817 4.550 0.000 0.000 0.331 58 Y C 0.133 176.047 175.900 0.022 0.000 1.092 58 Y CA -0.234 57.876 58.100 0.016 0.000 1.150 58 Y CB 2.272 40.737 38.460 0.008 0.000 1.200 58 Y HN 0.404 nan 8.280 nan 0.000 0.472 59 T N 5.615 120.266 114.554 0.163 0.000 2.833 59 T HA 0.574 4.924 4.350 0.000 0.000 0.297 59 T C -0.512 174.267 174.700 0.131 0.000 1.015 59 T CA -0.467 61.704 62.100 0.120 0.000 0.963 59 T CB 0.006 68.922 68.868 0.081 0.000 0.955 59 T HN 0.352 nan 8.240 nan 0.000 0.449 60 I N 3.262 123.901 120.570 0.116 0.000 2.474 60 I HA 0.527 4.697 4.170 0.000 0.000 0.294 60 I C -0.089 176.089 176.117 0.102 0.000 1.005 60 I CA -0.863 60.501 61.300 0.107 0.000 1.113 60 I CB 1.847 39.889 38.000 0.069 0.000 1.289 60 I HN 0.269 nan 8.210 nan 0.000 0.436 61 K N 5.094 125.567 120.400 0.121 0.000 2.468 61 K HA 0.755 5.075 4.320 0.000 0.000 0.252 61 K C -1.566 175.115 176.600 0.134 0.000 0.932 61 K CA -0.752 55.614 56.287 0.131 0.000 0.794 61 K CB 3.171 35.760 32.500 0.148 0.000 1.241 61 K HN 0.239 nan 8.250 nan 0.000 0.428 62 V N 1.907 121.894 119.914 0.122 0.000 2.735 62 V HA 0.353 4.473 4.120 0.000 0.000 0.310 62 V C -0.803 175.330 176.094 0.065 0.000 1.061 62 V CA -0.843 61.519 62.300 0.103 0.000 0.913 62 V CB 2.022 33.897 31.823 0.088 0.000 1.005 62 V HN 0.738 nan 8.190 nan 0.000 0.428 63 E N 2.414 122.625 120.200 0.019 0.000 2.185 63 E HA 0.535 4.885 4.350 0.000 0.000 0.261 63 E C -1.497 174.986 176.600 -0.197 0.000 0.879 63 E CA -0.467 55.843 56.400 -0.149 0.000 0.756 63 E CB 2.402 32.018 29.700 -0.141 0.000 1.152 63 E HN 0.453 nan 8.360 nan 0.000 0.416 64 V N 5.859 125.619 119.914 -0.257 0.000 2.347 64 V HA 0.367 4.487 4.120 0.000 0.000 0.280 64 V C -2.049 173.767 176.094 -0.464 0.000 1.021 64 V CA -1.579 60.505 62.300 -0.360 0.000 0.847 64 V CB 1.098 32.861 31.823 -0.101 0.000 0.990 64 V HN 0.558 nan 8.190 nan 0.000 0.444 65 P HA 0.452 nan 4.420 nan 0.000 0.287 65 P C -1.360 175.553 177.300 -0.645 0.000 1.279 65 P CA -1.068 61.682 63.100 -0.584 0.000 0.867 65 P CB 2.155 33.551 31.700 -0.507 0.000 1.127 66 K N 2.454 122.365 120.400 -0.815 0.000 2.354 66 K HA 0.293 4.613 4.320 0.000 0.000 0.257 66 K C -0.395 175.860 176.600 -0.575 0.000 1.062 66 K CA -0.850 54.883 56.287 -0.923 0.000 0.971 66 K CB -0.635 30.703 32.500 -1.936 0.000 1.305 66 K HN 0.326 nan 8.250 nan 0.000 0.449 67 V N 1.651 121.350 119.914 -0.359 0.000 2.740 67 V HA 0.787 4.907 4.120 0.000 0.000 0.303 67 V C 0.101 176.085 176.094 -0.184 0.000 1.054 67 V CA -0.053 62.109 62.300 -0.229 0.000 1.106 67 V CB 0.551 32.288 31.823 -0.144 0.000 0.957 67 V HN 0.790 nan 8.190 nan 0.000 0.486 68 A N 3.233 125.971 122.820 -0.137 0.000 2.599 68 A HA 0.807 5.127 4.320 0.000 0.000 0.290 68 A C -0.333 177.214 177.584 -0.062 0.000 1.101 68 A CA -0.528 51.453 52.037 -0.094 0.000 0.674 68 A CB 1.593 20.535 19.000 -0.096 0.000 1.277 68 A HN 0.971 nan 8.150 nan 0.000 0.419 69 T N 1.626 116.156 114.554 -0.041 0.000 2.809 69 T HA 0.521 4.871 4.350 0.000 0.000 0.296 69 T C -0.368 174.320 174.700 -0.019 0.000 1.015 69 T CA -0.118 61.965 62.100 -0.028 0.000 0.954 69 T CB 0.931 69.786 68.868 -0.022 0.000 0.950 69 T HN 0.643 nan 8.240 nan 0.000 0.450 70 Q N 2.150 121.940 119.800 -0.016 0.000 2.245 70 Q HA 0.442 4.782 4.340 0.000 0.000 0.256 70 Q C -0.851 175.146 176.000 -0.005 0.000 0.942 70 Q CA -0.596 55.202 55.803 -0.008 0.000 0.896 70 Q CB 1.014 29.749 28.738 -0.006 0.000 1.272 70 Q HN 0.477 nan 8.270 nan 0.000 0.442 71 T N 3.450 118.004 114.554 -0.001 0.000 2.910 71 T HA 0.353 4.703 4.350 0.000 0.000 0.323 71 T C -0.779 173.922 174.700 0.002 0.000 1.091 71 T CA -0.385 61.715 62.100 0.000 0.000 0.960 71 T CB 0.338 69.207 68.868 0.001 0.000 1.024 71 T HN 0.340 nan 8.240 nan 0.000 0.509 72 V N 2.317 122.232 119.914 0.002 0.000 2.435 72 V HA 0.652 4.772 4.120 0.000 0.000 0.290 72 V C 1.209 177.305 176.094 0.003 0.000 1.030 72 V CA -0.600 61.702 62.300 0.004 0.000 0.881 72 V CB 1.177 33.003 31.823 0.004 0.000 0.983 72 V HN 1.047 nan 8.190 nan 0.000 0.445 73 G N 3.477 112.279 108.800 0.004 0.000 2.283 73 G HA2 0.020 3.980 3.960 0.000 0.000 0.280 73 G HA3 0.020 3.980 3.960 0.000 0.000 0.280 73 G C 1.117 176.019 174.900 0.002 0.000 1.029 73 G CA 0.590 45.692 45.100 0.003 0.000 0.840 73 G HN 2.375 nan 8.290 nan 0.000 0.505 74 G N -3.280 105.522 108.800 0.002 0.000 2.153 74 G HA2 0.025 3.985 3.960 0.000 0.000 0.252 74 G HA3 0.025 3.985 3.960 0.000 0.000 0.252 74 G C 0.259 175.159 174.900 0.001 0.000 0.994 74 G CA 0.682 45.783 45.100 0.002 0.000 0.698 74 G HN 1.720 nan 8.290 nan 0.000 0.521 75 V N -0.026 119.888 119.914 0.001 0.000 2.656 75 V HA 0.466 4.586 4.120 0.000 0.000 0.307 75 V C 0.130 176.223 176.094 -0.002 0.000 1.051 75 V CA -1.154 61.146 62.300 -0.001 0.000 0.893 75 V CB 1.992 33.814 31.823 -0.000 0.000 0.999 75 V HN 0.352 nan 8.190 nan 0.000 0.426 76 E N 4.316 124.514 120.200 -0.003 0.000 2.259 76 E HA 0.566 4.916 4.350 0.000 0.000 0.281 76 E C -1.211 175.385 176.600 -0.006 0.000 1.037 76 E CA -0.231 56.166 56.400 -0.005 0.000 0.854 76 E CB 1.333 31.029 29.700 -0.006 0.000 1.051 76 E HN 0.419 nan 8.360 nan 0.000 0.409 77 L N 4.743 125.961 121.223 -0.008 0.000 2.381 77 L HA 0.459 4.799 4.340 0.000 0.000 0.268 77 L C -2.301 174.559 176.870 -0.016 0.000 0.997 77 L CA -2.472 52.362 54.840 -0.010 0.000 0.818 77 L CB 2.214 44.269 42.059 -0.007 0.000 1.310 77 L HN 0.362 nan 8.230 nan 0.000 0.416 78 P HA 0.230 nan 4.420 nan 0.000 0.281 78 P C -0.883 176.398 177.300 -0.032 0.000 1.252 78 P CA -0.016 63.068 63.100 -0.026 0.000 0.778 78 P CB 2.457 34.144 31.700 -0.022 0.000 0.895 79 V N 2.305 122.191 119.914 -0.046 0.000 3.130 79 V HA 0.771 4.891 4.120 0.000 0.000 0.308 79 V C -1.593 174.447 176.094 -0.090 0.000 1.413 79 V CA -0.961 61.307 62.300 -0.052 0.000 1.053 79 V CB 2.132 33.934 31.823 -0.034 0.000 1.075 79 V HN 0.633 nan 8.190 nan 0.000 0.465 80 A N 0.611 123.374 122.820 -0.096 0.000 2.291 80 A HA 0.819 5.139 4.320 0.000 0.000 0.311 80 A C 0.766 178.264 177.584 -0.144 0.000 1.224 80 A CA 0.245 52.184 52.037 -0.164 0.000 0.821 80 A CB 1.262 20.163 19.000 -0.164 0.000 1.172 80 A HN 1.855 nan 8.150 nan 0.000 0.494 81 A N 3.158 125.838 122.820 -0.235 0.000 1.908 81 A HA 0.177 4.497 4.320 0.000 0.000 0.218 81 A C 0.860 178.456 177.584 0.020 0.000 1.181 81 A CA 1.769 53.721 52.037 -0.143 0.000 0.627 81 A CB -0.374 18.474 19.000 -0.253 0.000 0.818 81 A HN 1.485 nan 8.150 nan 0.000 0.445 82 W N -3.857 117.425 121.300 -0.031 0.000 2.982 82 W HA 0.718 5.378 4.660 0.000 0.000 0.344 82 W C -1.157 175.317 176.519 -0.075 0.000 1.215 82 W CA -1.169 56.163 57.345 -0.022 0.000 1.182 82 W CB 0.455 29.913 29.460 -0.005 0.000 1.437 82 W HN -0.076 nan 8.180 nan 0.000 0.570 83 R N 1.026 121.730 120.500 0.339 0.000 2.744 83 R HA 0.530 4.870 4.340 0.000 0.000 0.279 83 R C -0.817 175.502 176.300 0.032 0.000 0.977 83 R CA -0.761 55.343 56.100 0.008 0.000 0.906 83 R CB 2.601 32.708 30.300 -0.321 0.000 1.197 83 R HN 0.417 nan 8.270 nan 0.000 0.463 84 S N 1.816 117.464 115.700 -0.086 0.000 2.451 84 S HA 0.511 4.981 4.470 0.000 0.000 0.301 84 S C -1.379 173.065 174.600 -0.259 0.000 1.116 84 S CA -0.464 57.728 58.200 -0.012 0.000 1.093 84 S CB 0.429 63.704 63.200 0.125 0.000 1.017 84 S HN 0.391 nan 8.310 nan 0.000 0.482 85 Y N 3.443 123.788 120.300 0.076 0.000 2.352 85 Y HA 0.622 5.172 4.550 0.000 0.000 0.339 85 Y C -0.244 175.688 175.900 0.053 0.000 0.992 85 Y CA -1.017 57.119 58.100 0.061 0.000 1.100 85 Y CB 1.511 40.002 38.460 0.052 0.000 1.192 85 Y HN 0.541 nan 8.280 nan 0.000 0.458 86 L N 4.973 126.307 121.223 0.186 0.000 2.325 86 L HA 0.592 4.932 4.340 0.000 0.000 0.281 86 L C -1.456 175.491 176.870 0.128 0.000 1.004 86 L CA -0.584 54.333 54.840 0.128 0.000 0.823 86 L CB 0.847 42.959 42.059 0.088 0.000 1.236 86 L HN 0.582 nan 8.230 nan 0.000 0.415 87 N N 7.080 125.843 118.700 0.105 0.000 2.442 87 N HA 0.587 5.327 4.740 0.000 0.000 0.274 87 N C -1.158 174.392 175.510 0.068 0.000 1.002 87 N CA -0.320 52.784 53.050 0.090 0.000 0.910 87 N CB 2.005 40.539 38.487 0.078 0.000 1.244 87 N HN 0.760 nan 8.380 nan 0.000 0.492 88 M N -0.397 119.242 119.600 0.065 0.000 2.395 88 M HA 0.602 5.082 4.480 0.000 0.000 0.307 88 M C -1.132 175.205 176.300 0.062 0.000 1.091 88 M CA -0.627 54.704 55.300 0.053 0.000 0.919 88 M CB 2.693 35.316 32.600 0.038 0.000 1.662 88 M HN 0.067 nan 8.290 nan 0.000 0.440 89 E N 2.927 123.161 120.200 0.057 0.000 2.210 89 E HA 0.610 4.960 4.350 0.000 0.000 0.266 89 E C -1.831 174.811 176.600 0.071 0.000 0.883 89 E CA -0.993 55.450 56.400 0.071 0.000 0.761 89 E CB 3.158 32.894 29.700 0.059 0.000 1.156 89 E HN 0.655 nan 8.360 nan 0.000 0.412 90 L N 2.208 123.494 121.223 0.106 0.000 2.319 90 L HA 0.389 4.729 4.340 0.000 0.000 0.281 90 L C -0.976 175.978 176.870 0.140 0.000 1.005 90 L CA -0.085 54.814 54.840 0.098 0.000 0.828 90 L CB 1.859 43.956 42.059 0.062 0.000 1.227 90 L HN 0.388 nan 8.230 nan 0.000 0.415 91 T N 6.777 121.388 114.554 0.094 0.000 2.758 91 T HA 0.621 4.971 4.350 0.000 0.000 0.285 91 T C -0.148 174.604 174.700 0.088 0.000 0.981 91 T CA -0.036 62.118 62.100 0.089 0.000 0.965 91 T CB 0.413 69.317 68.868 0.060 0.000 0.927 91 T HN 0.413 nan 8.240 nan 0.000 0.448 92 I N 6.144 126.776 120.570 0.105 0.000 2.436 92 I HA 0.365 4.535 4.170 0.000 0.000 0.289 92 I C -2.131 174.028 176.117 0.071 0.000 1.010 92 I CA -2.831 58.525 61.300 0.093 0.000 1.098 92 I CB 2.468 40.541 38.000 0.122 0.000 1.266 92 I HN 0.331 nan 8.210 nan 0.000 0.434 93 P HA 0.102 nan 4.420 nan 0.000 0.271 93 P C 0.929 178.226 177.300 -0.005 0.000 1.218 93 P CA -0.133 63.023 63.100 0.093 0.000 0.780 93 P CB 0.970 32.804 31.700 0.223 0.000 0.901 94 I N -2.166 118.279 120.570 -0.208 0.000 2.850 94 I HA -0.153 4.017 4.170 0.000 0.000 0.266 94 I C 0.933 176.811 176.117 -0.399 0.000 1.257 94 I CA 1.231 62.322 61.300 -0.348 0.000 1.465 94 I CB -0.948 36.755 38.000 -0.495 0.000 1.091 94 I HN -0.004 nan 8.210 nan 0.000 0.467 95 F N 2.293 122.253 119.950 0.017 0.000 2.780 95 F HA 0.399 4.926 4.527 0.000 0.000 0.299 95 F C 1.805 177.614 175.800 0.015 0.000 1.146 95 F CA -0.063 57.946 58.000 0.014 0.000 1.428 95 F CB -0.521 38.486 39.000 0.011 0.000 1.115 95 F HN 0.020 nan 8.300 nan 0.000 0.583 96 A N 1.064 123.965 122.820 0.135 0.000 2.454 96 A HA 0.411 4.731 4.320 0.000 0.000 0.260 96 A C 0.787 178.407 177.584 0.061 0.000 1.106 96 A CA -0.082 52.011 52.037 0.093 0.000 0.780 96 A CB -0.316 18.728 19.000 0.073 0.000 1.044 96 A HN 0.296 nan 8.150 nan 0.000 0.498 97 T N 0.656 115.244 114.554 0.055 0.000 2.770 97 T HA 0.183 4.533 4.350 0.000 0.000 0.281 97 T C 1.028 175.745 174.700 0.028 0.000 0.981 97 T CA -0.311 61.812 62.100 0.039 0.000 0.955 97 T CB 0.346 69.237 68.868 0.037 0.000 1.060 97 T HN 0.503 nan 8.240 nan 0.000 0.531 98 N N 0.759 119.471 118.700 0.021 0.000 2.166 98 N HA -0.103 4.637 4.740 0.000 0.000 0.186 98 N C 2.245 177.759 175.510 0.007 0.000 1.019 98 N CA 1.613 54.671 53.050 0.013 0.000 0.856 98 N CB -0.731 37.762 38.487 0.011 0.000 0.993 98 N HN 0.813 nan 8.380 nan 0.000 0.426 99 S N 0.266 115.972 115.700 0.010 0.000 2.402 99 S HA -0.053 4.417 4.470 0.000 0.000 0.229 99 S C 1.369 175.972 174.600 0.005 0.000 1.021 99 S CA 0.833 59.036 58.200 0.005 0.000 0.974 99 S CB -0.103 63.101 63.200 0.007 0.000 0.800 99 S HN 0.104 nan 8.310 nan 0.000 0.484 100 D N 1.222 121.630 120.400 0.013 0.000 2.144 100 D HA 0.012 4.652 4.640 0.000 0.000 0.200 100 D C 1.949 178.253 176.300 0.006 0.000 0.978 100 D CA 0.943 54.953 54.000 0.016 0.000 0.833 100 D CB -0.567 40.253 40.800 0.032 0.000 0.961 100 D HN 0.454 nan 8.370 nan 0.000 0.470 101 C N 0.602 119.903 119.300 0.003 0.000 2.457 101 C HA -0.019 4.441 4.460 0.000 0.000 0.278 101 C C 2.577 177.547 174.990 -0.033 0.000 1.309 101 C CA 0.124 59.132 59.018 -0.015 0.000 1.735 101 C CB -0.666 27.067 27.740 -0.012 0.000 1.992 101 C HN 0.377 nan 8.230 nan 0.000 0.493 102 E N 0.399 120.585 120.200 -0.024 0.000 2.153 102 E HA -0.202 4.148 4.350 0.000 0.000 0.194 102 E C 1.940 178.522 176.600 -0.030 0.000 0.988 102 E CA 0.814 57.196 56.400 -0.030 0.000 0.811 102 E CB -0.138 29.550 29.700 -0.020 0.000 0.746 102 E HN 0.417 nan 8.360 nan 0.000 0.466 103 L N 0.554 121.765 121.223 -0.021 0.000 2.093 103 L HA -0.144 4.196 4.340 0.000 0.000 0.208 103 L C 1.890 178.745 176.870 -0.025 0.000 1.085 103 L CA 1.461 56.291 54.840 -0.018 0.000 0.755 103 L CB -0.195 41.858 42.059 -0.009 0.000 0.904 103 L HN 0.190 nan 8.230 nan 0.000 0.435 104 I N -2.114 118.438 120.570 -0.030 0.000 2.202 104 I HA -0.262 3.908 4.170 0.000 0.000 0.242 104 I C 2.295 178.379 176.117 -0.055 0.000 1.091 104 I CA 0.902 62.179 61.300 -0.038 0.000 1.368 104 I CB -0.406 37.566 38.000 -0.045 0.000 1.058 104 I HN 0.009 nan 8.210 nan 0.000 0.410 105 V N 1.101 120.974 119.914 -0.068 0.000 2.287 105 V HA -0.305 3.815 4.120 0.000 0.000 0.248 105 V C 2.428 178.486 176.094 -0.060 0.000 1.053 105 V CA 1.909 64.161 62.300 -0.080 0.000 1.027 105 V CB -0.744 31.026 31.823 -0.088 0.000 0.646 105 V HN 0.391 nan 8.190 nan 0.000 0.447 106 K N 0.167 120.538 120.400 -0.047 0.000 2.097 106 K HA -0.138 4.182 4.320 0.000 0.000 0.206 106 K C 2.291 178.872 176.600 -0.033 0.000 1.049 106 K CA 1.434 57.699 56.287 -0.037 0.000 0.933 106 K CB -0.414 32.068 32.500 -0.029 0.000 0.717 106 K HN 0.495 nan 8.250 nan 0.000 0.442 107 A N 1.270 124.071 122.820 -0.031 0.000 1.902 107 A HA -0.151 4.169 4.320 0.000 0.000 0.217 107 A C 2.099 179.666 177.584 -0.028 0.000 1.181 107 A CA 1.441 53.462 52.037 -0.026 0.000 0.623 107 A CB -0.417 18.570 19.000 -0.022 0.000 0.818 107 A HN 0.183 nan 8.150 nan 0.000 0.443 108 M N -0.916 118.661 119.600 -0.037 0.000 2.229 108 M HA -0.177 4.303 4.480 0.000 0.000 0.264 108 M C 2.304 178.582 176.300 -0.037 0.000 1.063 108 M CA 1.319 56.596 55.300 -0.038 0.000 1.114 108 M CB -0.395 32.173 32.600 -0.053 0.000 1.387 108 M HN 0.509 nan 8.290 nan 0.000 0.420 109 Q N -0.160 119.616 119.800 -0.040 0.000 2.083 109 Q HA -0.038 4.302 4.340 0.000 0.000 0.198 109 Q C 2.288 178.272 176.000 -0.027 0.000 0.969 109 Q CA 1.328 57.109 55.803 -0.037 0.000 0.838 109 Q CB -0.302 28.412 28.738 -0.040 0.000 0.900 109 Q HN 0.648 nan 8.270 nan 0.000 0.436 110 G N 1.245 110.030 108.800 -0.025 0.000 2.408 110 G HA2 -0.235 3.725 3.960 0.000 0.000 0.217 110 G HA3 -0.235 3.725 3.960 0.000 0.000 0.217 110 G C 1.419 176.308 174.900 -0.018 0.000 1.150 110 G CA 0.415 45.503 45.100 -0.021 0.000 0.776 110 G HN 0.228 nan 8.290 nan 0.000 0.542 111 L N 0.104 121.316 121.223 -0.019 0.000 2.079 111 L HA 0.077 4.417 4.340 0.000 0.000 0.210 111 L C 2.166 179.028 176.870 -0.014 0.000 1.081 111 L CA 1.533 56.364 54.840 -0.016 0.000 0.752 111 L CB -0.091 41.959 42.059 -0.015 0.000 0.896 111 L HN 0.197 nan 8.230 nan 0.000 0.433 112 L N -0.919 120.295 121.223 -0.014 0.000 2.667 112 L HA 0.138 4.478 4.340 0.000 0.000 0.232 112 L C 0.805 177.669 176.870 -0.010 0.000 1.138 112 L CA -0.265 54.569 54.840 -0.010 0.000 0.921 112 L CB -0.313 41.740 42.059 -0.009 0.000 1.180 112 L HN 0.085 nan 8.230 nan 0.000 0.487 113 K N 1.373 121.765 120.400 -0.013 0.000 2.448 113 K HA -0.004 4.316 4.320 0.000 0.000 0.278 113 K C -0.201 176.393 176.600 -0.010 0.000 1.009 113 K CA -0.427 55.852 56.287 -0.013 0.000 0.995 113 K CB 0.562 33.054 32.500 -0.014 0.000 0.917 113 K HN -0.042 nan 8.250 nan 0.000 0.481 114 D N 2.669 123.064 120.400 -0.008 0.000 2.571 114 D HA -0.010 4.630 4.640 0.000 0.000 0.231 114 D C 1.108 177.402 176.300 -0.010 0.000 1.133 114 D CA 1.911 55.907 54.000 -0.007 0.000 0.862 114 D CB 0.814 41.611 40.800 -0.005 0.000 1.179 114 D HN 0.876 nan 8.370 nan 0.000 0.474 115 G N 2.564 111.357 108.800 -0.011 0.000 2.268 115 G HA2 -0.265 3.695 3.960 0.000 0.000 0.240 115 G HA3 -0.265 3.695 3.960 0.000 0.000 0.240 115 G C 0.564 175.452 174.900 -0.020 0.000 1.010 115 G CA -0.245 44.847 45.100 -0.015 0.000 0.618 115 G HN 0.517 nan 8.290 nan 0.000 0.516 116 N N 1.618 120.307 118.700 -0.019 0.000 2.467 116 N HA 0.432 5.172 4.740 0.000 0.000 0.262 116 N C -0.995 174.498 175.510 -0.029 0.000 1.234 116 N CA -1.236 51.800 53.050 -0.024 0.000 0.952 116 N CB 0.875 39.350 38.487 -0.020 0.000 1.158 116 N HN 0.018 nan 8.380 nan 0.000 0.463 117 P HA -0.195 nan 4.420 nan 0.000 0.214 117 P C 1.398 178.676 177.300 -0.037 0.000 1.164 117 P CA 1.463 64.534 63.100 -0.049 0.000 0.942 117 P CB 0.184 31.854 31.700 -0.050 0.000 0.791 118 I N -0.313 120.243 120.570 -0.024 0.000 2.127 118 I HA -0.185 3.985 4.170 0.000 0.000 0.241 118 I C -0.402 175.711 176.117 -0.006 0.000 1.075 118 I CA 2.108 63.401 61.300 -0.013 0.000 1.334 118 I CB -2.095 35.901 38.000 -0.007 0.000 1.040 118 I HN 0.127 nan 8.210 nan 0.000 0.405 119 P HA -0.084 nan 4.420 nan 0.000 0.220 119 P C 1.565 178.866 177.300 0.001 0.000 1.148 119 P CA 1.382 64.482 63.100 0.001 0.000 0.803 119 P CB 0.016 31.715 31.700 -0.001 0.000 0.782 120 S N 0.221 115.916 115.700 -0.009 0.000 2.383 120 S HA -0.026 4.444 4.470 0.000 0.000 0.227 120 S C 2.208 176.807 174.600 -0.003 0.000 1.026 120 S CA 1.240 59.433 58.200 -0.010 0.000 0.981 120 S CB -0.772 62.411 63.200 -0.028 0.000 0.818 120 S HN 0.202 nan 8.310 nan 0.000 0.472 121 A N 1.681 124.498 122.820 -0.005 0.000 1.872 121 A HA 0.031 4.351 4.320 0.000 0.000 0.214 121 A C 2.047 179.646 177.584 0.025 0.000 1.187 121 A CA 0.995 53.040 52.037 0.014 0.000 0.614 121 A CB -0.738 18.269 19.000 0.011 0.000 0.826 121 A HN 0.445 nan 8.150 nan 0.000 0.442 122 I N 0.064 120.646 120.570 0.019 0.000 2.151 122 I HA -0.332 3.838 4.170 0.000 0.000 0.243 122 I C 2.858 178.989 176.117 0.024 0.000 1.080 122 I CA 1.356 62.669 61.300 0.022 0.000 1.339 122 I CB -0.361 37.652 38.000 0.021 0.000 1.039 122 I HN 0.354 nan 8.210 nan 0.000 0.409 123 A N 0.273 123.107 122.820 0.023 0.000 2.121 123 A HA 0.098 4.418 4.320 0.000 0.000 0.218 123 A C 2.145 179.745 177.584 0.027 0.000 1.154 123 A CA 1.503 53.556 52.037 0.026 0.000 0.679 123 A CB -0.466 18.548 19.000 0.023 0.000 0.795 123 A HN 0.461 nan 8.150 nan 0.000 0.458 124 A N -1.324 121.514 122.820 0.029 0.000 2.430 124 A HA 0.326 4.646 4.320 0.000 0.000 0.243 124 A C 0.702 178.308 177.584 0.037 0.000 1.254 124 A CA 0.153 52.211 52.037 0.036 0.000 0.914 124 A CB -0.268 18.759 19.000 0.045 0.000 0.998 124 A HN 0.383 nan 8.150 nan 0.000 0.515 125 N N 0.374 119.091 118.700 0.029 0.000 2.735 125 N HA -0.158 4.582 4.740 0.000 0.000 0.248 125 N C 0.132 175.661 175.510 0.031 0.000 1.083 125 N CA 1.224 54.286 53.050 0.019 0.000 0.703 125 N CB -1.238 37.253 38.487 0.007 0.000 1.005 125 N HN 0.864 nan 8.380 nan 0.000 0.550 126 S N -2.412 113.321 115.700 0.056 0.000 2.811 126 S HA 0.890 5.360 4.470 0.000 0.000 0.311 126 S C 0.550 175.209 174.600 0.099 0.000 1.152 126 S CA -0.095 58.159 58.200 0.089 0.000 0.864 126 S CB 2.445 65.746 63.200 0.169 0.000 1.226 126 S HN 0.198 nan 8.310 nan 0.000 0.541 127 G N -0.401 108.487 108.800 0.147 0.000 2.671 127 G HA2 0.602 4.562 3.960 0.000 0.000 0.275 127 G HA3 0.602 4.562 3.960 0.000 0.000 0.275 127 G C -0.780 174.229 174.900 0.181 0.000 1.368 127 G CA -0.906 44.273 45.100 0.133 0.000 1.044 127 G HN 0.618 nan 8.290 nan 0.000 0.543 128 I N 0.799 121.442 120.570 0.121 0.000 2.353 128 I HA 0.454 4.624 4.170 0.000 0.000 0.293 128 I C -0.398 175.793 176.117 0.125 0.000 0.992 128 I CA -0.474 60.847 61.300 0.036 0.000 1.268 128 I CB 0.368 38.368 38.000 0.001 0.000 1.387 128 I HN 0.664 nan 8.210 nan 0.000 0.478 129 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 58.099 58.100 -0.001 0.000 1.940 129 Y CB 0.000 38.459 38.460 -0.001 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758