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 2bs0_1_B DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSAQNRKYTI KVEVPKVATQ TVGGVELPVA AWRSYLAMKL 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 0.000 177.603 177.584 0.032 0.000 1.274 1 A CA 0.000 52.056 52.037 0.031 0.000 0.836 1 A CB 0.000 19.015 19.000 0.024 0.000 0.831 2 S N 0.612 116.338 115.700 0.043 0.000 3.705 2 S HA -0.075 4.395 4.470 -0.000 0.000 0.707 2 S C 0.065 174.710 174.600 0.075 0.000 0.491 2 S CA 0.385 58.612 58.200 0.046 0.000 1.234 2 S CB -1.813 61.404 63.200 0.027 0.000 0.642 2 S HN 1.141 nan 8.310 nan 0.000 0.917 3 N N 1.644 120.411 118.700 0.113 0.000 2.236 3 N HA 0.110 4.850 4.740 -0.000 0.000 0.196 3 N C 0.224 175.919 175.510 0.308 0.000 1.114 3 N CA -0.443 52.704 53.050 0.162 0.000 0.859 3 N CB 0.213 38.781 38.487 0.134 0.000 0.982 3 N HN 0.414 nan 8.380 nan 0.000 0.493 4 F N 4.149 124.132 119.950 0.055 0.000 2.652 4 F HA 0.202 4.729 4.527 -0.000 0.000 0.352 4 F C 0.276 176.136 175.800 0.101 0.000 1.259 4 F CA -0.718 57.306 58.000 0.041 0.000 1.249 4 F CB -0.999 37.854 39.000 -0.246 0.000 1.628 4 F HN 0.008 nan 8.300 nan 0.000 0.654 5 T N 0.850 115.627 114.554 0.371 0.000 2.907 5 T HA 0.335 4.685 4.350 -0.000 0.000 0.290 5 T C -0.469 174.527 174.700 0.492 0.000 1.066 5 T CA -1.005 61.231 62.100 0.228 0.000 1.012 5 T CB 1.724 70.688 68.868 0.160 0.000 1.184 5 T HN 0.451 nan 8.240 nan 0.000 0.522 6 Q N 0.617 120.587 119.800 0.284 0.000 2.392 6 Q HA 0.478 4.818 4.340 -0.000 0.000 0.262 6 Q C -1.220 174.967 176.000 0.311 0.000 1.003 6 Q CA -0.440 55.530 55.803 0.278 0.000 0.888 6 Q CB 0.174 28.971 28.738 0.098 0.000 1.260 6 Q HN 0.675 nan 8.270 nan 0.000 0.435 7 F N -0.392 119.555 119.950 -0.006 0.000 2.686 7 F HA 0.519 5.046 4.527 -0.000 0.000 0.311 7 F C -1.767 173.972 175.800 -0.102 0.000 1.128 7 F CA -1.354 56.603 58.000 -0.072 0.000 0.946 7 F CB 0.644 39.568 39.000 -0.126 0.000 1.336 7 F HN 0.147 nan 8.300 nan 0.000 0.457 8 V N 3.465 123.379 119.914 -0.000 0.000 2.405 8 V HA 0.099 4.219 4.120 -0.000 0.000 0.264 8 V C 0.683 176.701 176.094 -0.127 0.000 1.048 8 V CA -0.086 62.140 62.300 -0.123 0.000 0.966 8 V CB 0.651 32.451 31.823 -0.039 0.000 1.015 8 V HN 0.888 nan 8.190 nan 0.000 0.477 9 L N 6.655 127.673 121.223 -0.343 0.000 2.127 9 L HA 0.241 4.581 4.340 -0.000 0.000 0.203 9 L C 0.747 177.527 176.870 -0.150 0.000 1.080 9 L CA 1.726 56.415 54.840 -0.253 0.000 0.768 9 L CB 0.481 42.300 42.059 -0.400 0.000 0.924 9 L HN 0.433 nan 8.230 nan 0.000 0.444 10 V N 1.095 120.877 119.914 -0.220 0.000 2.376 10 V HA 0.303 4.423 4.120 -0.000 0.000 0.287 10 V C -1.154 174.874 176.094 -0.111 0.000 1.015 10 V CA -0.849 61.361 62.300 -0.150 0.000 0.834 10 V CB 1.192 32.891 31.823 -0.207 0.000 1.001 10 V HN 0.188 nan 8.190 nan 0.000 0.428 11 D N 3.784 124.148 120.400 -0.060 0.000 2.232 11 D HA 0.352 4.992 4.640 -0.000 0.000 0.242 11 D C 0.273 176.554 176.300 -0.032 0.000 1.093 11 D CA -0.167 53.806 54.000 -0.044 0.000 0.845 11 D CB 0.978 41.763 40.800 -0.025 0.000 1.124 11 D HN 0.434 nan 8.370 nan 0.000 0.467 12 N N 2.949 121.630 118.700 -0.032 0.000 2.433 12 N HA 0.240 4.980 4.740 -0.000 0.000 0.270 12 N C 0.041 175.541 175.510 -0.017 0.000 1.354 12 N CA -0.077 52.961 53.050 -0.020 0.000 0.889 12 N CB 1.340 39.815 38.487 -0.020 0.000 1.285 12 N HN 0.689 nan 8.380 nan 0.000 0.503 13 G N 0.632 109.423 108.800 -0.016 0.000 2.326 13 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.286 13 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.286 13 G C 1.058 175.950 174.900 -0.014 0.000 1.096 13 G CA 0.582 45.674 45.100 -0.013 0.000 1.003 13 G HN 0.685 nan 8.290 nan 0.000 0.503 14 G N -1.097 107.692 108.800 -0.018 0.000 2.779 14 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.230 14 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.230 14 G C 0.984 175.871 174.900 -0.021 0.000 1.243 14 G CA 1.501 46.590 45.100 -0.019 0.000 0.769 14 G HN 2.200 nan 8.290 nan 0.000 0.516 15 T N 0.568 115.111 114.554 -0.018 0.000 2.733 15 T HA 0.584 4.934 4.350 -0.000 0.000 0.294 15 T C 1.164 175.852 174.700 -0.019 0.000 0.956 15 T CA 1.461 63.551 62.100 -0.017 0.000 0.987 15 T CB 0.316 69.178 68.868 -0.011 0.000 0.920 15 T HN 2.259 nan 8.240 nan 0.000 0.470 16 G N 4.292 113.077 108.800 -0.024 0.000 2.131 16 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.223 16 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.223 16 G C -0.237 174.637 174.900 -0.044 0.000 0.990 16 G CA -0.254 44.832 45.100 -0.025 0.000 0.671 16 G HN 0.708 nan 8.290 nan 0.000 0.521 17 D N -0.284 120.082 120.400 -0.057 0.000 2.362 17 D HA 0.455 5.095 4.640 -0.000 0.000 0.242 17 D C 0.554 176.774 176.300 -0.133 0.000 1.132 17 D CA 0.103 54.051 54.000 -0.087 0.000 0.907 17 D CB 1.658 42.413 40.800 -0.076 0.000 1.195 17 D HN 0.144 nan 8.370 nan 0.000 0.429 18 V N 2.079 121.866 119.914 -0.212 0.000 2.347 18 V HA 0.263 4.383 4.120 -0.000 0.000 0.280 18 V C 0.545 176.440 176.094 -0.331 0.000 1.021 18 V CA -0.457 61.644 62.300 -0.331 0.000 0.847 18 V CB 1.560 32.996 31.823 -0.645 0.000 0.990 18 V HN 0.459 nan 8.190 nan 0.000 0.444 19 T N 4.373 118.773 114.554 -0.258 0.000 2.907 19 T HA 0.604 4.954 4.350 -0.000 0.000 0.284 19 T C -0.632 173.902 174.700 -0.277 0.000 1.004 19 T CA -0.201 61.747 62.100 -0.254 0.000 1.063 19 T CB 1.725 70.503 68.868 -0.149 0.000 0.992 19 T HN 0.367 nan 8.240 nan 0.000 0.483 20 V N 2.538 122.222 119.914 -0.383 0.000 2.531 20 V HA 0.798 4.918 4.120 -0.000 0.000 0.301 20 V C -0.456 175.591 176.094 -0.078 0.000 1.034 20 V CA -0.517 61.611 62.300 -0.288 0.000 0.865 20 V CB 1.502 33.012 31.823 -0.523 0.000 0.995 20 V HN 1.069 nan 8.190 nan 0.000 0.424 21 A N 7.247 130.137 122.820 0.117 0.000 2.380 21 A HA 0.978 5.298 4.320 -0.000 0.000 0.315 21 A C -2.927 174.748 177.584 0.151 0.000 1.101 21 A CA -2.103 50.047 52.037 0.187 0.000 0.771 21 A CB 1.782 20.805 19.000 0.038 0.000 1.287 21 A HN 0.625 nan 8.150 nan 0.000 0.436 22 P HA 0.006 nan 4.420 nan 0.000 0.261 22 P C 0.530 177.709 177.300 -0.202 0.000 1.173 22 P CA 0.966 63.724 63.100 -0.570 0.000 0.760 22 P CB 0.696 31.676 31.700 -1.199 0.000 0.783 23 S N 0.843 116.520 115.700 -0.039 0.000 2.744 23 S HA 0.243 4.713 4.470 -0.000 0.000 0.265 23 S C 0.263 174.916 174.600 0.088 0.000 1.065 23 S CA -0.209 58.013 58.200 0.036 0.000 1.191 23 S CB 0.039 63.284 63.200 0.076 0.000 1.150 23 S HN 0.446 nan 8.310 nan 0.000 0.646 24 N N -0.433 118.370 118.700 0.171 0.000 3.049 24 N HA 0.362 5.102 4.740 -0.000 0.000 0.244 24 N C -2.141 173.550 175.510 0.302 0.000 1.203 24 N CA -0.481 52.681 53.050 0.187 0.000 0.945 24 N CB 1.264 39.819 38.487 0.113 0.000 1.616 24 N HN 0.080 nan 8.380 nan 0.000 0.505 25 F N 1.399 121.374 119.950 0.042 0.000 2.837 25 F HA 0.561 5.088 4.527 0.000 0.000 0.328 25 F C 0.183 175.955 175.800 -0.046 0.000 1.173 25 F CA -0.235 57.741 58.000 -0.041 0.000 1.160 25 F CB 0.195 39.208 39.000 0.020 0.000 1.115 25 F HN 0.574 nan 8.300 nan 0.000 0.512 26 A N 1.010 123.793 122.820 -0.061 0.000 2.511 26 A HA 0.241 4.561 4.320 -0.000 0.000 0.242 26 A C 1.068 178.518 177.584 -0.223 0.000 1.069 26 A CA 0.624 52.597 52.037 -0.107 0.000 0.763 26 A CB -0.136 18.840 19.000 -0.041 0.000 1.001 26 A HN 0.576 nan 8.150 nan 0.000 0.498 27 N N 0.687 119.254 118.700 -0.223 0.000 2.828 27 N HA -0.237 4.503 4.740 -0.000 0.000 0.248 27 N C 0.934 176.224 175.510 -0.366 0.000 1.044 27 N CA 2.131 55.042 53.050 -0.230 0.000 0.851 27 N CB -1.407 36.986 38.487 -0.156 0.000 1.136 27 N HN 2.141 nan 8.380 nan 0.000 0.572 28 G N -1.396 106.993 108.800 -0.685 0.000 2.162 28 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.260 28 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.260 28 G C -0.009 174.387 174.900 -0.840 0.000 0.976 28 G CA 0.402 44.903 45.100 -0.999 0.000 0.655 28 G HN 0.448 nan 8.290 nan 0.000 0.533 29 V N 1.402 120.955 119.914 -0.603 0.000 2.348 29 V HA 0.684 4.804 4.120 -0.000 0.000 0.270 29 V C 0.923 176.852 176.094 -0.274 0.000 1.037 29 V CA -0.297 61.816 62.300 -0.312 0.000 0.872 29 V CB 1.089 32.817 31.823 -0.159 0.000 1.002 29 V HN 1.009 nan 8.190 nan 0.000 0.464 30 A N 4.803 127.482 122.820 -0.235 0.000 2.450 30 A HA 0.509 4.829 4.320 -0.000 0.000 0.255 30 A C 0.135 177.577 177.584 -0.235 0.000 1.096 30 A CA -0.125 51.618 52.037 -0.491 0.000 0.778 30 A CB 0.263 18.658 19.000 -1.009 0.000 1.031 30 A HN 0.862 nan 8.150 nan 0.000 0.494 31 E N 2.597 122.740 120.200 -0.096 0.000 2.248 31 E HA 0.469 4.819 4.350 -0.000 0.000 0.267 31 E C -1.596 175.121 176.600 0.195 0.000 0.877 31 E CA -0.547 55.946 56.400 0.155 0.000 0.759 31 E CB 1.191 30.986 29.700 0.157 0.000 1.182 31 E HN 0.757 nan 8.360 nan 0.000 0.418 32 W N 5.479 126.954 121.300 0.290 0.000 2.915 32 W HA 0.528 5.188 4.660 -0.000 0.000 0.337 32 W C -0.272 176.316 176.519 0.115 0.000 1.102 32 W CA -0.735 56.735 57.345 0.208 0.000 1.224 32 W CB 1.682 31.278 29.460 0.227 0.000 1.416 32 W HN 0.482 nan 8.180 nan 0.000 0.503 33 I N -0.359 120.379 120.570 0.280 0.000 2.994 33 I HA 0.591 4.761 4.170 -0.000 0.000 0.306 33 I C 0.104 176.286 176.117 0.109 0.000 1.195 33 I CA -0.859 60.548 61.300 0.178 0.000 1.001 33 I CB 1.922 40.005 38.000 0.139 0.000 1.244 33 I HN 0.220 nan 8.210 nan 0.000 0.437 34 S N 1.785 117.548 115.700 0.104 0.000 2.655 34 S HA 0.291 4.761 4.470 -0.000 0.000 0.265 34 S C 0.383 175.017 174.600 0.056 0.000 1.240 34 S CA -0.521 57.714 58.200 0.058 0.000 0.986 34 S CB 1.401 64.668 63.200 0.113 0.000 0.985 34 S HN 0.736 nan 8.310 nan 0.000 0.562 35 S N 1.863 117.581 115.700 0.031 0.000 4.139 35 S HA 0.298 4.768 4.470 -0.000 0.000 0.215 35 S C -0.483 174.137 174.600 0.032 0.000 1.390 35 S CA -0.605 57.610 58.200 0.024 0.000 0.885 35 S CB -1.937 61.267 63.200 0.006 0.000 1.560 35 S HN 0.629 nan 8.310 nan 0.000 0.449 36 N N 0.411 119.135 118.700 0.040 0.000 3.157 36 N HA 0.314 5.053 4.740 -0.000 0.000 0.291 36 N C -1.045 174.477 175.510 0.020 0.000 1.515 36 N CA -0.617 52.451 53.050 0.031 0.000 0.807 36 N CB 1.569 40.084 38.487 0.047 0.000 1.672 36 N HN 0.502 nan 8.380 nan 0.000 0.592 37 S N -0.278 115.424 115.700 0.004 0.000 2.592 37 S HA 0.273 4.743 4.470 -0.000 0.000 0.271 37 S C 1.038 175.642 174.600 0.006 0.000 1.326 37 S CA -0.486 57.713 58.200 -0.001 0.000 1.024 37 S CB 1.231 64.419 63.200 -0.020 0.000 0.921 37 S HN 0.441 nan 8.310 nan 0.000 0.527 38 R N 1.060 121.568 120.500 0.014 0.000 2.241 38 R HA -0.070 4.270 4.340 -0.000 0.000 0.224 38 R C 2.159 178.469 176.300 0.016 0.000 1.101 38 R CA 1.262 57.377 56.100 0.026 0.000 0.995 38 R CB -0.610 29.711 30.300 0.035 0.000 0.870 38 R HN 0.898 nan 8.270 nan 0.000 0.463 39 S N -0.096 115.603 115.700 -0.002 0.000 2.496 39 S HA -0.047 4.423 4.470 -0.000 0.000 0.224 39 S C 1.502 176.081 174.600 -0.036 0.000 0.996 39 S CA 0.355 58.547 58.200 -0.012 0.000 0.927 39 S CB 0.282 63.463 63.200 -0.032 0.000 0.774 39 S HN 0.337 nan 8.310 nan 0.000 0.524 40 Q N 0.291 120.066 119.800 -0.043 0.000 2.164 40 Q HA 0.503 4.843 4.340 -0.000 0.000 0.226 40 Q C 0.385 176.350 176.000 -0.057 0.000 0.813 40 Q CA -0.044 55.722 55.803 -0.061 0.000 0.978 40 Q CB 1.058 29.756 28.738 -0.066 0.000 1.149 40 Q HN 0.625 nan 8.270 nan 0.000 0.489 41 A N 0.344 123.152 122.820 -0.020 0.000 2.313 41 A HA 0.394 4.714 4.320 -0.000 0.000 0.261 41 A C -1.006 176.575 177.584 -0.004 0.000 1.090 41 A CA -0.160 51.900 52.037 0.037 0.000 0.807 41 A CB 0.222 19.265 19.000 0.071 0.000 1.055 41 A HN 0.199 nan 8.150 nan 0.000 0.492 42 Y N 0.296 120.595 120.300 -0.003 0.000 2.313 42 Y HA 0.481 5.031 4.550 -0.000 0.000 0.332 42 Y C 0.568 176.482 175.900 0.025 0.000 1.071 42 Y CA 0.450 58.545 58.100 -0.009 0.000 1.169 42 Y CB 1.317 39.756 38.460 -0.035 0.000 1.192 42 Y HN 0.667 nan 8.280 nan 0.000 0.487 43 K N 2.379 122.884 120.400 0.174 0.000 2.371 43 K HA 0.804 5.124 4.320 -0.000 0.000 0.251 43 K C -2.023 174.709 176.600 0.220 0.000 0.934 43 K CA -0.689 55.713 56.287 0.192 0.000 0.798 43 K CB 1.580 34.174 32.500 0.156 0.000 1.204 43 K HN 0.475 nan 8.250 nan 0.000 0.427 44 V N 2.584 122.686 119.914 0.314 0.000 2.638 44 V HA 0.483 4.603 4.120 -0.000 0.000 0.306 44 V C -0.694 175.720 176.094 0.534 0.000 1.052 44 V CA -0.690 61.829 62.300 0.365 0.000 0.885 44 V CB 1.889 33.901 31.823 0.315 0.000 0.999 44 V HN 1.015 nan 8.190 nan 0.000 0.424 45 T N 0.576 115.376 114.554 0.410 0.000 2.900 45 T HA 0.772 5.122 4.350 -0.000 0.000 0.295 45 T C -0.922 173.984 174.700 0.344 0.000 1.044 45 T CA -0.741 61.586 62.100 0.377 0.000 0.995 45 T CB 1.767 70.767 68.868 0.220 0.000 1.072 45 T HN 0.931 nan 8.240 nan 0.000 0.473 46 C N 2.413 121.903 119.300 0.316 0.000 3.082 46 C HA 0.935 5.395 4.460 -0.000 0.000 0.324 46 C C -1.178 173.903 174.990 0.152 0.000 1.210 46 C CA 0.265 59.444 59.018 0.268 0.000 1.366 46 C CB 0.729 28.701 27.740 0.386 0.000 1.756 46 C HN 1.616 nan 8.230 nan 0.000 0.485 47 S N 3.158 118.936 115.700 0.131 0.000 2.565 47 S HA 0.801 5.271 4.470 -0.000 0.000 0.274 47 S C -1.454 173.131 174.600 -0.025 0.000 1.144 47 S CA -0.601 57.617 58.200 0.031 0.000 0.849 47 S CB 0.864 64.044 63.200 -0.032 0.000 1.103 47 S HN 1.528 nan 8.310 nan 0.000 0.455 48 V N 0.626 120.451 119.914 -0.148 0.000 2.914 48 V HA 0.968 5.088 4.120 -0.000 0.000 0.314 48 V C -0.230 175.724 176.094 -0.233 0.000 1.084 48 V CA -0.970 61.119 62.300 -0.352 0.000 0.963 48 V CB 1.549 32.973 31.823 -0.665 0.000 1.025 48 V HN 1.347 nan 8.190 nan 0.000 0.432 49 R N 1.392 121.756 120.500 -0.227 0.000 2.712 49 R HA 0.498 4.838 4.340 -0.000 0.000 0.272 49 R C -1.504 174.711 176.300 -0.140 0.000 1.032 49 R CA -0.879 55.131 56.100 -0.151 0.000 0.874 49 R CB 1.951 32.187 30.300 -0.107 0.000 1.256 49 R HN 0.648 nan 8.270 nan 0.000 0.468 50 Q N 1.314 121.049 119.800 -0.108 0.000 2.337 50 Q HA 0.145 4.485 4.340 -0.000 0.000 0.255 50 Q C 0.341 176.299 176.000 -0.071 0.000 0.997 50 Q CA -0.016 55.731 55.803 -0.093 0.000 0.925 50 Q CB 1.214 29.901 28.738 -0.084 0.000 1.212 50 Q HN 0.809 nan 8.270 nan 0.000 0.436 51 S N 1.521 117.183 115.700 -0.062 0.000 2.428 51 S HA -0.017 4.453 4.470 -0.000 0.000 0.230 51 S C 0.731 175.312 174.600 -0.033 0.000 1.014 51 S CA 0.620 58.795 58.200 -0.042 0.000 0.957 51 S CB 0.080 63.262 63.200 -0.031 0.000 0.784 51 S HN 0.600 nan 8.310 nan 0.000 0.499 52 S N -0.929 114.749 115.700 -0.036 0.000 2.727 52 S HA 0.779 5.249 4.470 -0.000 0.000 0.278 52 S C 0.830 175.408 174.600 -0.036 0.000 1.186 52 S CA -0.394 57.789 58.200 -0.027 0.000 0.836 52 S CB 0.701 63.892 63.200 -0.014 0.000 1.186 52 S HN 0.462 nan 8.310 nan 0.000 0.499 53 A N 0.542 123.347 122.820 -0.025 0.000 1.908 53 A HA -0.052 4.268 4.320 -0.000 0.000 0.218 53 A C 1.923 179.476 177.584 -0.052 0.000 1.181 53 A CA 1.666 53.685 52.037 -0.029 0.000 0.627 53 A CB -0.830 18.166 19.000 -0.006 0.000 0.818 53 A HN 0.718 nan 8.150 nan 0.000 0.445 54 Q N -0.579 119.198 119.800 -0.037 0.000 2.319 54 Q HA 0.169 4.509 4.340 -0.000 0.000 0.209 54 Q C -0.517 175.421 176.000 -0.103 0.000 0.884 54 Q CA 0.110 55.872 55.803 -0.068 0.000 0.938 54 Q CB 0.336 29.110 28.738 0.060 0.000 1.098 54 Q HN 0.611 nan 8.270 nan 0.000 0.517 55 N N 0.727 119.386 118.700 -0.068 0.000 2.265 55 N HA 0.397 5.137 4.740 -0.000 0.000 0.300 55 N C -0.673 174.795 175.510 -0.069 0.000 1.148 55 N CA -0.472 52.544 53.050 -0.057 0.000 0.772 55 N CB 2.178 40.656 38.487 -0.016 0.000 1.434 55 N HN -0.094 nan 8.380 nan 0.000 0.481 56 R N 0.577 121.038 120.500 -0.065 0.000 2.787 56 R HA 0.483 4.823 4.340 -0.000 0.000 0.271 56 R C -0.613 175.647 176.300 -0.067 0.000 0.993 56 R CA -0.740 55.303 56.100 -0.094 0.000 0.993 56 R CB 2.015 32.244 30.300 -0.119 0.000 1.155 56 R HN 0.513 nan 8.270 nan 0.000 0.486 57 K N 1.683 122.014 120.400 -0.115 0.000 2.535 57 K HA 0.264 4.584 4.320 -0.000 0.000 0.250 57 K C -1.818 174.722 176.600 -0.100 0.000 0.948 57 K CA -0.490 55.770 56.287 -0.046 0.000 0.796 57 K CB 1.023 33.513 32.500 -0.016 0.000 1.216 57 K HN 0.385 nan 8.250 nan 0.000 0.432 58 Y N 1.550 121.853 120.300 0.006 0.000 2.308 58 Y HA 0.330 4.880 4.550 -0.000 0.000 0.329 58 Y C 0.094 176.006 175.900 0.021 0.000 1.111 58 Y CA -0.099 58.009 58.100 0.014 0.000 1.179 58 Y CB 2.307 40.778 38.460 0.018 0.000 1.201 58 Y HN 0.448 nan 8.280 nan 0.000 0.483 59 T N 5.606 120.263 114.554 0.172 0.000 2.864 59 T HA 0.539 4.889 4.350 -0.000 0.000 0.310 59 T C -0.542 174.243 174.700 0.142 0.000 1.040 59 T CA -0.476 61.696 62.100 0.121 0.000 0.977 59 T CB -0.078 68.831 68.868 0.068 0.000 0.976 59 T HN 0.356 nan 8.240 nan 0.000 0.459 60 I N 3.386 124.037 120.570 0.135 0.000 2.433 60 I HA 0.501 4.671 4.170 -0.000 0.000 0.292 60 I C -0.004 176.188 176.117 0.125 0.000 1.001 60 I CA -0.861 60.522 61.300 0.138 0.000 1.119 60 I CB 1.818 39.884 38.000 0.110 0.000 1.289 60 I HN 0.249 nan 8.210 nan 0.000 0.438 61 K N 5.045 125.535 120.400 0.149 0.000 2.371 61 K HA 0.817 5.137 4.320 -0.000 0.000 0.251 61 K C -1.466 175.232 176.600 0.162 0.000 0.934 61 K CA -0.785 55.590 56.287 0.148 0.000 0.798 61 K CB 3.200 35.789 32.500 0.148 0.000 1.204 61 K HN 0.254 nan 8.250 nan 0.000 0.427 62 V N 1.714 121.714 119.914 0.145 0.000 2.841 62 V HA 0.340 4.460 4.120 -0.000 0.000 0.310 62 V C -1.010 175.136 176.094 0.087 0.000 1.090 62 V CA -0.888 61.489 62.300 0.129 0.000 0.930 62 V CB 2.137 34.027 31.823 0.111 0.000 1.014 62 V HN 0.749 nan 8.190 nan 0.000 0.425 63 E N 2.071 122.296 120.200 0.042 0.000 2.199 63 E HA 0.672 5.022 4.350 -0.000 0.000 0.265 63 E C -1.612 174.888 176.600 -0.167 0.000 0.882 63 E CA -0.486 55.843 56.400 -0.117 0.000 0.759 63 E CB 2.560 32.200 29.700 -0.099 0.000 1.148 63 E HN 0.444 nan 8.360 nan 0.000 0.412 64 V N 5.193 124.947 119.914 -0.266 0.000 2.487 64 V HA 0.398 4.518 4.120 -0.000 0.000 0.298 64 V C -2.171 173.688 176.094 -0.392 0.000 1.028 64 V CA -1.874 60.208 62.300 -0.363 0.000 0.860 64 V CB 1.703 33.422 31.823 -0.173 0.000 0.991 64 V HN 0.592 nan 8.190 nan 0.000 0.427 65 P HA 0.207 nan 4.420 nan 0.000 0.278 65 P C -0.945 176.278 177.300 -0.129 0.000 1.238 65 P CA -0.635 62.303 63.100 -0.270 0.000 0.794 65 P CB 1.176 32.702 31.700 -0.290 0.000 0.955 66 K N 2.372 122.789 120.400 0.028 0.000 2.349 66 K HA 0.182 4.502 4.320 -0.000 0.000 0.288 66 K C 0.394 177.097 176.600 0.172 0.000 1.058 66 K CA -0.385 55.934 56.287 0.052 0.000 0.953 66 K CB 0.421 32.906 32.500 -0.025 0.000 0.997 66 K HN 0.141 nan 8.250 nan 0.000 0.477 67 V N 3.552 123.526 119.914 0.100 0.000 2.949 67 V HA 0.052 4.172 4.120 -0.000 0.000 0.245 67 V C 0.730 176.914 176.094 0.150 0.000 1.086 67 V CA 0.701 63.078 62.300 0.128 0.000 1.097 67 V CB -0.026 31.850 31.823 0.087 0.000 0.762 67 V HN 0.905 nan 8.190 nan 0.000 0.470 68 A N 1.200 124.079 122.820 0.099 0.000 2.545 68 A HA 0.333 4.653 4.320 -0.000 0.000 0.253 68 A C 1.369 179.043 177.584 0.149 0.000 1.074 68 A CA 0.926 53.012 52.037 0.082 0.000 0.760 68 A CB -0.700 18.312 19.000 0.021 0.000 1.005 68 A HN 1.443 nan 8.150 nan 0.000 0.506 69 T N -0.834 113.810 114.554 0.151 0.000 5.888 69 T HA -0.302 4.048 4.350 -0.000 0.000 0.275 69 T C 0.304 175.177 174.700 0.289 0.000 2.123 69 T CA 1.569 63.786 62.100 0.195 0.000 3.523 69 T CB -2.430 66.552 68.868 0.189 0.000 1.240 69 T HN 1.600 nan 8.240 nan 0.000 1.133 70 Q N 0.881 120.850 119.800 0.282 0.000 2.395 70 Q HA 0.376 4.716 4.340 -0.000 0.000 0.271 70 Q C -0.840 175.142 176.000 -0.030 0.000 1.026 70 Q CA 0.538 56.407 55.803 0.111 0.000 0.900 70 Q CB 0.598 29.412 28.738 0.127 0.000 1.266 70 Q HN 0.512 nan 8.270 nan 0.000 0.430 71 T N 3.778 118.233 114.554 -0.166 0.000 2.893 71 T HA 0.255 4.605 4.350 -0.000 0.000 0.324 71 T C -0.607 174.019 174.700 -0.123 0.000 1.082 71 T CA -0.563 61.467 62.100 -0.117 0.000 0.983 71 T CB 0.898 69.688 68.868 -0.131 0.000 1.005 71 T HN 0.477 nan 8.240 nan 0.000 0.475 72 V N 3.466 123.337 119.914 -0.070 0.000 2.539 72 V HA 0.267 4.386 4.120 -0.000 0.000 0.300 72 V C 1.633 177.689 176.094 -0.063 0.000 1.019 72 V CA 1.455 63.720 62.300 -0.058 0.000 1.160 72 V CB -0.147 31.660 31.823 -0.026 0.000 0.901 72 V HN 1.233 nan 8.190 nan 0.000 0.481 73 G N 3.620 112.377 108.800 -0.072 0.000 2.179 73 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.260 73 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.260 73 G C 0.543 175.394 174.900 -0.082 0.000 0.977 73 G CA 0.021 45.083 45.100 -0.064 0.000 0.641 73 G HN 1.339 nan 8.290 nan 0.000 0.533 74 G N -1.105 107.625 108.800 -0.118 0.000 2.580 74 G HA2 0.582 4.542 3.960 -0.000 0.000 0.278 74 G HA3 0.582 4.542 3.960 -0.000 0.000 0.278 74 G C -0.011 174.793 174.900 -0.161 0.000 1.212 74 G CA 0.075 45.096 45.100 -0.132 0.000 0.939 74 G HN 0.896 nan 8.290 nan 0.000 0.513 75 V N 1.260 121.090 119.914 -0.141 0.000 2.353 75 V HA 0.214 4.334 4.120 -0.000 0.000 0.264 75 V C -0.107 175.870 176.094 -0.196 0.000 1.049 75 V CA -0.190 62.029 62.300 -0.135 0.000 0.896 75 V CB 0.455 32.230 31.823 -0.079 0.000 1.025 75 V HN 0.690 nan 8.190 nan 0.000 0.475 76 E N 5.651 125.672 120.200 -0.300 0.000 2.113 76 E HA 0.560 4.910 4.350 -0.000 0.000 0.273 76 E C -1.234 175.251 176.600 -0.191 0.000 0.924 76 E CA -0.749 55.372 56.400 -0.465 0.000 0.764 76 E CB 1.874 30.836 29.700 -1.230 0.000 1.104 76 E HN 0.281 nan 8.360 nan 0.000 0.406 77 L N 3.823 125.051 121.223 0.008 0.000 2.370 77 L HA 0.516 4.856 4.340 -0.000 0.000 0.266 77 L C -2.085 174.925 176.870 0.233 0.000 1.002 77 L CA -2.407 52.508 54.840 0.125 0.000 0.818 77 L CB 0.968 43.066 42.059 0.064 0.000 1.325 77 L HN 0.477 nan 8.230 nan 0.000 0.418 78 P HA 0.218 nan 4.420 nan 0.000 0.278 78 P C 0.896 178.343 177.300 0.246 0.000 1.238 78 P CA -0.443 62.758 63.100 0.170 0.000 0.794 78 P CB 1.530 33.297 31.700 0.113 0.000 0.955 79 V N 2.235 122.259 119.914 0.183 0.000 2.380 79 V HA -0.290 3.830 4.120 -0.000 0.000 0.251 79 V C 2.571 178.804 176.094 0.233 0.000 1.063 79 V CA 2.626 65.050 62.300 0.206 0.000 1.055 79 V CB -1.488 30.425 31.823 0.150 0.000 0.657 79 V HN 0.784 nan 8.190 nan 0.000 0.455 80 A N -0.482 122.445 122.820 0.178 0.000 2.125 80 A HA 0.043 4.363 4.320 -0.000 0.000 0.219 80 A C 2.228 179.874 177.584 0.102 0.000 1.156 80 A CA 1.664 53.797 52.037 0.160 0.000 0.671 80 A CB -0.417 18.642 19.000 0.098 0.000 0.794 80 A HN 0.594 nan 8.150 nan 0.000 0.459 81 A N -2.541 120.323 122.820 0.073 0.000 2.147 81 A HA 0.193 4.513 4.320 -0.000 0.000 0.211 81 A C 1.321 178.712 177.584 -0.322 0.000 1.160 81 A CA 0.356 52.318 52.037 -0.126 0.000 0.781 81 A CB -0.424 18.473 19.000 -0.172 0.000 0.842 81 A HN 0.680 nan 8.150 nan 0.000 0.475 82 W N 0.105 121.404 121.300 -0.002 0.000 3.005 82 W HA 0.390 5.050 4.660 -0.000 0.000 0.374 82 W C 0.358 176.826 176.519 -0.085 0.000 1.076 82 W CA -0.279 57.044 57.345 -0.036 0.000 1.794 82 W CB 0.585 30.026 29.460 -0.033 0.000 1.113 82 W HN -0.018 nan 8.180 nan 0.000 0.584 83 R N -0.246 120.285 120.500 0.051 0.000 2.698 83 R HA 0.563 4.903 4.340 -0.000 0.000 0.275 83 R C -0.700 175.439 176.300 -0.269 0.000 1.001 83 R CA -0.695 55.309 56.100 -0.161 0.000 0.896 83 R CB 2.206 32.353 30.300 -0.254 0.000 1.218 83 R HN -0.313 nan 8.270 nan 0.000 0.462 84 S N 1.346 116.810 115.700 -0.393 0.000 2.501 84 S HA 0.569 5.039 4.470 -0.000 0.000 0.301 84 S C -1.433 172.903 174.600 -0.440 0.000 1.096 84 S CA -0.542 57.506 58.200 -0.253 0.000 1.063 84 S CB 0.796 63.925 63.200 -0.118 0.000 1.042 84 S HN 0.344 nan 8.310 nan 0.000 0.494 85 Y N 1.703 122.012 120.300 0.015 0.000 2.350 85 Y HA 0.626 5.176 4.550 0.000 0.000 0.338 85 Y C -0.428 175.490 175.900 0.030 0.000 0.961 85 Y CA -1.022 57.094 58.100 0.026 0.000 1.100 85 Y CB 1.171 39.647 38.460 0.027 0.000 1.179 85 Y HN 0.461 nan 8.280 nan 0.000 0.454 86 L N 3.300 124.623 121.223 0.167 0.000 2.322 86 L HA 0.949 5.289 4.340 -0.000 0.000 0.281 86 L C -0.874 176.070 176.870 0.123 0.000 1.014 86 L CA -0.745 54.167 54.840 0.119 0.000 0.815 86 L CB 1.296 43.406 42.059 0.085 0.000 1.247 86 L HN 0.683 nan 8.230 nan 0.000 0.421 87 A N 6.803 129.683 122.820 0.099 0.000 2.375 87 A HA 0.763 5.083 4.320 -0.000 0.000 0.291 87 A C -0.817 176.809 177.584 0.070 0.000 1.160 87 A CA -0.526 51.563 52.037 0.087 0.000 0.747 87 A CB 0.646 19.691 19.000 0.075 0.000 1.170 87 A HN 0.735 nan 8.150 nan 0.000 0.458 88 M N 1.927 121.571 119.600 0.072 0.000 2.436 88 M HA 0.465 4.945 4.480 -0.000 0.000 0.331 88 M C -0.512 175.830 176.300 0.070 0.000 1.135 88 M CA -0.180 55.157 55.300 0.062 0.000 0.987 88 M CB 2.276 34.908 32.600 0.055 0.000 1.687 88 M HN 0.557 nan 8.290 nan 0.000 0.445 89 K N 2.827 123.264 120.400 0.063 0.000 2.545 89 K HA 0.509 4.829 4.320 -0.000 0.000 0.252 89 K C -1.797 174.848 176.600 0.074 0.000 0.948 89 K CA -0.742 55.587 56.287 0.071 0.000 0.827 89 K CB 2.365 34.897 32.500 0.053 0.000 1.128 89 K HN 0.424 nan 8.250 nan 0.000 0.429 90 L N 2.825 124.114 121.223 0.110 0.000 2.294 90 L HA 0.351 4.691 4.340 -0.000 0.000 0.283 90 L C -0.855 176.097 176.870 0.137 0.000 1.015 90 L CA 0.145 55.053 54.840 0.112 0.000 0.831 90 L CB 1.569 43.693 42.059 0.108 0.000 1.217 90 L HN 0.466 nan 8.230 nan 0.000 0.420 91 T N 6.793 121.399 114.554 0.088 0.000 2.744 91 T HA 0.589 4.939 4.350 -0.000 0.000 0.291 91 T C -0.058 174.686 174.700 0.074 0.000 0.957 91 T CA 0.028 62.171 62.100 0.071 0.000 1.002 91 T CB 0.290 69.185 68.868 0.045 0.000 0.919 91 T HN 0.393 nan 8.240 nan 0.000 0.468 92 I N 5.471 126.088 120.570 0.078 0.000 2.447 92 I HA 0.325 4.495 4.170 -0.000 0.000 0.287 92 I C -2.458 173.679 176.117 0.033 0.000 1.023 92 I CA -2.812 58.531 61.300 0.072 0.000 1.083 92 I CB 2.254 40.321 38.000 0.112 0.000 1.245 92 I HN 0.283 nan 8.210 nan 0.000 0.434 93 P HA 0.043 nan 4.420 nan 0.000 0.266 93 P C 1.201 178.438 177.300 -0.104 0.000 1.195 93 P CA -0.065 63.043 63.100 0.014 0.000 0.768 93 P CB 0.521 32.317 31.700 0.160 0.000 0.838 94 I N -1.854 118.512 120.570 -0.340 0.000 3.010 94 I HA -0.169 4.001 4.170 -0.000 0.000 0.271 94 I C 0.582 176.414 176.117 -0.474 0.000 1.293 94 I CA 1.495 62.534 61.300 -0.436 0.000 1.452 94 I CB -0.770 36.903 38.000 -0.545 0.000 1.082 94 I HN 0.117 nan 8.210 nan 0.000 0.484 95 F N 2.260 122.218 119.950 0.014 0.000 2.789 95 F HA 0.419 4.946 4.527 -0.000 0.000 0.300 95 F C 1.812 177.622 175.800 0.016 0.000 1.132 95 F CA -0.243 57.765 58.000 0.013 0.000 1.404 95 F CB -0.585 38.421 39.000 0.010 0.000 1.114 95 F HN 0.012 nan 8.300 nan 0.000 0.584 96 A N 1.159 124.052 122.820 0.120 0.000 2.492 96 A HA 0.403 4.723 4.320 -0.000 0.000 0.254 96 A C 0.800 178.424 177.584 0.065 0.000 1.091 96 A CA -0.001 52.091 52.037 0.092 0.000 0.768 96 A CB -0.420 18.623 19.000 0.072 0.000 1.028 96 A HN 0.301 nan 8.150 nan 0.000 0.498 97 T N 0.716 115.307 114.554 0.063 0.000 2.824 97 T HA 0.207 4.557 4.350 -0.000 0.000 0.277 97 T C 1.038 175.761 174.700 0.038 0.000 0.975 97 T CA -0.362 61.766 62.100 0.047 0.000 0.966 97 T CB 0.414 69.308 68.868 0.044 0.000 1.054 97 T HN 0.488 nan 8.240 nan 0.000 0.533 98 N N 0.499 119.217 118.700 0.031 0.000 2.149 98 N HA -0.082 4.658 4.740 -0.000 0.000 0.188 98 N C 2.168 177.689 175.510 0.019 0.000 1.019 98 N CA 1.337 54.402 53.050 0.025 0.000 0.857 98 N CB -0.871 37.629 38.487 0.021 0.000 0.997 98 N HN 0.609 nan 8.380 nan 0.000 0.426 99 S N 0.852 116.563 115.700 0.019 0.000 2.356 99 S HA -0.105 4.365 4.470 -0.000 0.000 0.223 99 S C 1.253 175.862 174.600 0.015 0.000 1.032 99 S CA 1.043 59.252 58.200 0.015 0.000 1.005 99 S CB -0.255 62.955 63.200 0.015 0.000 0.867 99 S HN 0.356 nan 8.310 nan 0.000 0.449 100 D N 0.968 121.383 120.400 0.024 0.000 2.104 100 D HA -0.093 4.547 4.640 -0.000 0.000 0.194 100 D C 2.093 178.405 176.300 0.021 0.000 0.994 100 D CA 1.044 55.060 54.000 0.027 0.000 0.830 100 D CB -0.544 40.282 40.800 0.043 0.000 0.959 100 D HN 0.377 nan 8.370 nan 0.000 0.452 101 C N 0.930 120.243 119.300 0.021 0.000 2.435 101 C HA -0.062 4.397 4.460 -0.000 0.000 0.279 101 C C 2.601 177.584 174.990 -0.012 0.000 1.321 101 C CA 0.241 59.264 59.018 0.009 0.000 1.752 101 C CB -0.818 26.934 27.740 0.020 0.000 1.959 101 C HN 0.396 nan 8.230 nan 0.000 0.500 102 E N 0.531 120.726 120.200 -0.008 0.000 2.110 102 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 102 E C 2.074 178.663 176.600 -0.017 0.000 0.988 102 E CA 0.895 57.285 56.400 -0.016 0.000 0.804 102 E CB -0.224 29.470 29.700 -0.009 0.000 0.745 102 E HN 0.650 nan 8.360 nan 0.000 0.458 103 L N 0.822 122.040 121.223 -0.008 0.000 2.093 103 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 103 L C 2.175 179.038 176.870 -0.011 0.000 1.085 103 L CA 1.009 55.844 54.840 -0.007 0.000 0.755 103 L CB -0.047 42.013 42.059 0.001 0.000 0.904 103 L HN 0.140 nan 8.230 nan 0.000 0.435 104 I N -1.069 119.495 120.570 -0.011 0.000 2.208 104 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 104 I C 2.382 178.479 176.117 -0.033 0.000 1.097 104 I CA 1.095 62.386 61.300 -0.015 0.000 1.363 104 I CB -0.278 37.716 38.000 -0.011 0.000 1.051 104 I HN 0.100 nan 8.210 nan 0.000 0.413 105 V N 0.848 120.734 119.914 -0.046 0.000 2.295 105 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 105 V C 2.429 178.496 176.094 -0.044 0.000 1.049 105 V CA 1.831 64.094 62.300 -0.061 0.000 1.024 105 V CB -0.619 31.160 31.823 -0.072 0.000 0.648 105 V HN 0.379 nan 8.190 nan 0.000 0.447 106 K N 0.108 120.489 120.400 -0.033 0.000 2.103 106 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 106 K C 2.283 178.870 176.600 -0.021 0.000 1.048 106 K CA 1.491 57.763 56.287 -0.025 0.000 0.930 106 K CB -0.424 32.065 32.500 -0.019 0.000 0.716 106 K HN 0.489 nan 8.250 nan 0.000 0.444 107 A N 1.296 124.105 122.820 -0.019 0.000 1.902 107 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 107 A C 2.119 179.693 177.584 -0.016 0.000 1.181 107 A CA 1.551 53.579 52.037 -0.014 0.000 0.623 107 A CB -0.435 18.559 19.000 -0.010 0.000 0.818 107 A HN 0.195 nan 8.150 nan 0.000 0.443 108 M N -1.017 118.569 119.600 -0.023 0.000 2.175 108 M HA -0.199 4.281 4.480 -0.000 0.000 0.264 108 M C 2.402 178.688 176.300 -0.023 0.000 1.063 108 M CA 1.542 56.828 55.300 -0.024 0.000 1.119 108 M CB -0.437 32.141 32.600 -0.037 0.000 1.377 108 M HN 0.504 nan 8.290 nan 0.000 0.415 109 Q N -0.146 119.638 119.800 -0.027 0.000 2.079 109 Q HA -0.084 4.256 4.340 -0.000 0.000 0.200 109 Q C 2.248 178.238 176.000 -0.017 0.000 0.974 109 Q CA 1.416 57.204 55.803 -0.024 0.000 0.840 109 Q CB -0.409 28.312 28.738 -0.028 0.000 0.898 109 Q HN 0.666 nan 8.270 nan 0.000 0.430 110 G N 1.207 109.998 108.800 -0.016 0.000 2.408 110 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 110 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 110 G C 1.413 176.307 174.900 -0.011 0.000 1.150 110 G CA 0.534 45.626 45.100 -0.013 0.000 0.776 110 G HN 0.247 nan 8.290 nan 0.000 0.542 111 L N 0.191 121.407 121.223 -0.010 0.000 2.042 111 L HA 0.080 4.420 4.340 -0.000 0.000 0.210 111 L C 2.234 179.101 176.870 -0.006 0.000 1.076 111 L CA 1.580 56.415 54.840 -0.007 0.000 0.749 111 L CB -0.169 41.887 42.059 -0.006 0.000 0.893 111 L HN 0.199 nan 8.230 nan 0.000 0.432 112 L N -0.813 120.407 121.223 -0.006 0.000 2.607 112 L HA 0.118 4.458 4.340 -0.000 0.000 0.228 112 L C 0.915 177.783 176.870 -0.003 0.000 1.123 112 L CA -0.245 54.594 54.840 -0.002 0.000 0.890 112 L CB -0.370 41.689 42.059 -0.000 0.000 1.103 112 L HN 0.123 nan 8.230 nan 0.000 0.468 113 K N 1.424 121.820 120.400 -0.006 0.000 2.485 113 K HA -0.065 4.255 4.320 -0.000 0.000 0.277 113 K C -0.209 176.389 176.600 -0.004 0.000 0.990 113 K CA -0.224 56.059 56.287 -0.006 0.000 0.994 113 K CB 0.516 33.011 32.500 -0.008 0.000 0.906 113 K HN -0.126 nan 8.250 nan 0.000 0.488 114 D N 2.228 122.627 120.400 -0.003 0.000 2.487 114 D HA 0.096 4.736 4.640 -0.000 0.000 0.243 114 D C 0.956 177.254 176.300 -0.003 0.000 1.154 114 D CA 2.087 56.087 54.000 -0.001 0.000 0.876 114 D CB 0.418 41.218 40.800 0.000 0.000 1.161 114 D HN 0.724 nan 8.370 nan 0.000 0.478 115 G N 2.809 111.607 108.800 -0.002 0.000 2.232 115 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.226 115 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.226 115 G C 0.420 175.314 174.900 -0.011 0.000 0.996 115 G CA -0.357 44.740 45.100 -0.005 0.000 0.626 115 G HN 0.553 nan 8.290 nan 0.000 0.509 116 N N 1.403 120.097 118.700 -0.011 0.000 2.445 116 N HA 0.464 5.204 4.740 -0.000 0.000 0.264 116 N C -1.142 174.355 175.510 -0.021 0.000 1.227 116 N CA -1.366 51.674 53.050 -0.017 0.000 0.963 116 N CB 0.941 39.419 38.487 -0.014 0.000 1.188 116 N HN -0.022 nan 8.380 nan 0.000 0.491 117 P HA -0.187 nan 4.420 nan 0.000 0.214 117 P C 1.419 178.703 177.300 -0.026 0.000 1.172 117 P CA 1.242 64.316 63.100 -0.043 0.000 0.925 117 P CB 0.194 31.864 31.700 -0.050 0.000 0.793 118 I N -0.375 120.186 120.570 -0.015 0.000 2.091 118 I HA -0.178 3.992 4.170 -0.000 0.000 0.239 118 I C -0.439 175.681 176.117 0.005 0.000 1.061 118 I CA 2.459 63.758 61.300 -0.003 0.000 1.317 118 I CB -3.153 34.847 38.000 0.000 0.000 1.031 118 I HN 0.128 nan 8.210 nan 0.000 0.401 119 P HA -0.059 nan 4.420 nan 0.000 0.218 119 P C 1.774 179.083 177.300 0.014 0.000 1.149 119 P CA 1.300 64.407 63.100 0.010 0.000 0.817 119 P CB 0.011 31.716 31.700 0.007 0.000 0.785 120 S N 0.278 115.984 115.700 0.009 0.000 2.383 120 S HA -0.027 4.443 4.470 -0.000 0.000 0.227 120 S C 2.226 176.848 174.600 0.036 0.000 1.026 120 S CA 1.224 59.434 58.200 0.017 0.000 0.981 120 S CB -0.818 62.385 63.200 0.004 0.000 0.818 120 S HN 0.201 nan 8.310 nan 0.000 0.472 121 A N 1.748 124.587 122.820 0.033 0.000 1.855 121 A HA 0.012 4.332 4.320 -0.000 0.000 0.215 121 A C 2.061 179.677 177.584 0.053 0.000 1.191 121 A CA 1.064 53.138 52.037 0.061 0.000 0.613 121 A CB -0.752 18.276 19.000 0.047 0.000 0.829 121 A HN 0.442 nan 8.150 nan 0.000 0.442 122 I N 0.017 120.608 120.570 0.035 0.000 2.163 122 I HA -0.321 3.849 4.170 -0.000 0.000 0.243 122 I C 2.873 179.006 176.117 0.027 0.000 1.085 122 I CA 1.293 62.611 61.300 0.029 0.000 1.347 122 I CB -0.352 37.662 38.000 0.024 0.000 1.044 122 I HN 0.354 nan 8.210 nan 0.000 0.408 123 A N 0.312 123.148 122.820 0.027 0.000 2.125 123 A HA 0.058 4.378 4.320 -0.000 0.000 0.219 123 A C 2.053 179.652 177.584 0.025 0.000 1.156 123 A CA 1.580 53.632 52.037 0.024 0.000 0.671 123 A CB -0.492 18.522 19.000 0.023 0.000 0.794 123 A HN 0.463 nan 8.150 nan 0.000 0.459 124 A N -1.154 121.687 122.820 0.035 0.000 2.535 124 A HA 0.365 4.685 4.320 -0.000 0.000 0.273 124 A C 0.594 178.194 177.584 0.027 0.000 1.267 124 A CA -0.006 52.053 52.037 0.037 0.000 0.940 124 A CB -0.276 18.762 19.000 0.063 0.000 1.101 124 A HN 0.357 nan 8.150 nan 0.000 0.521 125 N N 0.239 118.952 118.700 0.021 0.000 2.721 125 N HA -0.135 4.605 4.740 -0.000 0.000 0.249 125 N C -0.337 175.185 175.510 0.019 0.000 1.072 125 N CA 1.343 54.400 53.050 0.012 0.000 0.710 125 N CB -1.143 37.341 38.487 -0.005 0.000 0.993 125 N HN 0.509 nan 8.380 nan 0.000 0.547 126 S N -1.731 113.998 115.700 0.048 0.000 2.709 126 S HA 0.868 5.338 4.470 -0.000 0.000 0.302 126 S C 0.898 175.557 174.600 0.097 0.000 1.127 126 S CA -0.207 58.039 58.200 0.076 0.000 0.905 126 S CB 2.438 65.727 63.200 0.147 0.000 1.151 126 S HN 0.370 nan 8.310 nan 0.000 0.510 127 G N -0.036 108.843 108.800 0.133 0.000 2.857 127 G HA2 0.627 4.587 3.960 -0.000 0.000 0.217 127 G HA3 0.627 4.587 3.960 -0.000 0.000 0.217 127 G C -0.962 174.041 174.900 0.172 0.000 1.357 127 G CA -0.564 44.605 45.100 0.116 0.000 1.033 127 G HN 0.501 nan 8.290 nan 0.000 0.571 128 I N 0.953 121.590 120.570 0.111 0.000 2.353 128 I HA 0.437 4.607 4.170 -0.000 0.000 0.293 128 I C -0.423 175.765 176.117 0.118 0.000 0.992 128 I CA -0.639 60.684 61.300 0.038 0.000 1.268 128 I CB 0.422 38.416 38.000 -0.010 0.000 1.387 128 I HN 0.626 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 58.100 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