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 2iz8_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 0.000 177.613 177.584 0.048 0.000 1.274 1 A CA 0.000 52.058 52.037 0.035 0.000 0.836 1 A CB 0.000 19.019 19.000 0.032 0.000 0.831 2 S N 1.896 117.628 115.700 0.054 0.000 3.480 2 S HA -0.044 4.426 4.470 -0.000 0.000 0.411 2 S C 1.031 175.686 174.600 0.092 0.000 1.164 2 S CA 1.048 59.291 58.200 0.073 0.000 1.084 2 S CB -0.254 62.985 63.200 0.065 0.000 0.759 2 S HN 0.758 nan 8.310 nan 0.000 0.515 3 N N 4.574 123.344 118.700 0.117 0.000 2.230 3 N HA 0.074 4.814 4.740 -0.000 0.000 0.202 3 N C -0.316 175.364 175.510 0.283 0.000 1.119 3 N CA -0.242 52.895 53.050 0.144 0.000 0.851 3 N CB 0.017 38.566 38.487 0.102 0.000 0.990 3 N HN 0.464 nan 8.380 nan 0.000 0.497 4 F N 3.104 123.086 119.950 0.054 0.000 2.567 4 F HA 0.414 4.941 4.527 0.000 0.000 0.352 4 F C -0.100 175.769 175.800 0.115 0.000 1.229 4 F CA -1.180 56.852 58.000 0.054 0.000 1.228 4 F CB -0.838 38.009 39.000 -0.255 0.000 1.568 4 F HN 0.069 nan 8.300 nan 0.000 0.634 5 T N 1.630 116.420 114.554 0.394 0.000 2.887 5 T HA 0.442 4.792 4.350 -0.000 0.000 0.292 5 T C -0.556 174.425 174.700 0.468 0.000 1.087 5 T CA -1.128 61.108 62.100 0.227 0.000 1.009 5 T CB 1.706 70.667 68.868 0.156 0.000 1.203 5 T HN 0.528 nan 8.240 nan 0.000 0.518 6 Q N 0.842 120.800 119.800 0.264 0.000 2.392 6 Q HA 0.547 4.887 4.340 -0.000 0.000 0.262 6 Q C -0.878 175.291 176.000 0.283 0.000 1.003 6 Q CA -0.650 55.304 55.803 0.253 0.000 0.888 6 Q CB 0.203 28.984 28.738 0.072 0.000 1.260 6 Q HN 0.769 nan 8.270 nan 0.000 0.435 7 F N -2.080 117.860 119.950 -0.017 0.000 2.715 7 F HA 0.649 5.176 4.527 -0.000 0.000 0.318 7 F C -1.529 174.212 175.800 -0.100 0.000 1.141 7 F CA -1.635 56.319 58.000 -0.077 0.000 0.950 7 F CB 0.908 39.827 39.000 -0.135 0.000 1.374 7 F HN 0.249 nan 8.300 nan 0.000 0.477 8 V N 2.914 122.861 119.914 0.054 0.000 2.385 8 V HA 0.140 4.260 4.120 -0.000 0.000 0.269 8 V C 0.485 176.547 176.094 -0.054 0.000 1.043 8 V CA -0.197 62.056 62.300 -0.077 0.000 0.906 8 V CB 0.774 32.581 31.823 -0.027 0.000 0.995 8 V HN 0.858 nan 8.190 nan 0.000 0.467 9 L N 6.438 127.516 121.223 -0.242 0.000 2.130 9 L HA 0.255 4.595 4.340 -0.000 0.000 0.200 9 L C 0.779 177.570 176.870 -0.133 0.000 1.075 9 L CA 1.746 56.482 54.840 -0.174 0.000 0.768 9 L CB 0.459 42.329 42.059 -0.314 0.000 0.933 9 L HN 0.432 nan 8.230 nan 0.000 0.451 10 V N 1.202 120.985 119.914 -0.218 0.000 2.334 10 V HA 0.272 4.392 4.120 -0.000 0.000 0.281 10 V C -1.104 174.924 176.094 -0.109 0.000 1.016 10 V CA -0.811 61.400 62.300 -0.149 0.000 0.832 10 V CB 1.045 32.751 31.823 -0.195 0.000 0.999 10 V HN 0.225 nan 8.190 nan 0.000 0.439 11 D N 4.056 124.420 120.400 -0.059 0.000 2.317 11 D HA 0.256 4.896 4.640 -0.000 0.000 0.234 11 D C 0.286 176.568 176.300 -0.031 0.000 1.112 11 D CA -0.109 53.865 54.000 -0.043 0.000 0.840 11 D CB 0.773 41.557 40.800 -0.027 0.000 1.078 11 D HN 0.396 nan 8.370 nan 0.000 0.486 12 N N 3.165 121.846 118.700 -0.032 0.000 2.467 12 N HA 0.238 4.978 4.740 -0.000 0.000 0.278 12 N C 0.083 175.584 175.510 -0.016 0.000 1.306 12 N CA -0.113 52.925 53.050 -0.020 0.000 0.905 12 N CB 1.062 39.538 38.487 -0.019 0.000 1.236 12 N HN 0.694 nan 8.380 nan 0.000 0.509 13 G N 0.665 109.455 108.800 -0.016 0.000 2.354 13 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.278 13 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.278 13 G C 1.177 176.068 174.900 -0.014 0.000 0.953 13 G CA 0.803 45.895 45.100 -0.013 0.000 1.346 13 G HN 0.664 nan 8.290 nan 0.000 0.467 14 G N 0.048 108.837 108.800 -0.018 0.000 3.246 14 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.227 14 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.227 14 G C 1.088 175.976 174.900 -0.019 0.000 1.291 14 G CA 1.544 46.633 45.100 -0.018 0.000 0.900 14 G HN 2.175 nan 8.290 nan 0.000 0.538 15 T N 0.862 115.407 114.554 -0.016 0.000 2.728 15 T HA 0.559 4.909 4.350 -0.000 0.000 0.296 15 T C 1.254 175.944 174.700 -0.016 0.000 0.940 15 T CA 1.513 63.605 62.100 -0.014 0.000 1.013 15 T CB 0.179 69.042 68.868 -0.009 0.000 0.912 15 T HN 2.260 nan 8.240 nan 0.000 0.484 16 G N 4.355 113.144 108.800 -0.019 0.000 2.141 16 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.231 16 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.231 16 G C -0.225 174.652 174.900 -0.039 0.000 0.984 16 G CA -0.208 44.880 45.100 -0.020 0.000 0.660 16 G HN 0.716 nan 8.290 nan 0.000 0.525 17 D N -0.133 120.237 120.400 -0.050 0.000 2.414 17 D HA 0.420 5.060 4.640 -0.000 0.000 0.242 17 D C 0.525 176.754 176.300 -0.119 0.000 1.129 17 D CA 0.164 54.117 54.000 -0.078 0.000 0.885 17 D CB 1.645 42.405 40.800 -0.066 0.000 1.198 17 D HN 0.130 nan 8.370 nan 0.000 0.437 18 V N 2.911 122.709 119.914 -0.193 0.000 2.328 18 V HA 0.239 4.359 4.120 -0.000 0.000 0.278 18 V C 0.372 176.284 176.094 -0.302 0.000 1.021 18 V CA -0.414 61.706 62.300 -0.299 0.000 0.838 18 V CB 1.474 32.940 31.823 -0.595 0.000 0.999 18 V HN 0.488 nan 8.190 nan 0.000 0.447 19 T N 4.777 119.191 114.554 -0.232 0.000 2.837 19 T HA 0.529 4.879 4.350 -0.000 0.000 0.285 19 T C -0.379 174.167 174.700 -0.256 0.000 0.984 19 T CA -0.210 61.751 62.100 -0.232 0.000 1.049 19 T CB 1.790 70.574 68.868 -0.141 0.000 0.947 19 T HN 0.341 nan 8.240 nan 0.000 0.472 20 V N 2.506 122.189 119.914 -0.384 0.000 2.513 20 V HA 0.853 4.973 4.120 -0.000 0.000 0.299 20 V C -0.318 175.671 176.094 -0.174 0.000 1.035 20 V CA -0.422 61.692 62.300 -0.311 0.000 0.889 20 V CB 1.493 33.014 31.823 -0.502 0.000 0.988 20 V HN 1.101 nan 8.190 nan 0.000 0.440 21 A N 6.886 129.734 122.820 0.046 0.000 2.469 21 A HA 0.956 5.276 4.320 -0.000 0.000 0.299 21 A C -2.991 174.662 177.584 0.114 0.000 1.098 21 A CA -2.028 50.087 52.037 0.130 0.000 0.737 21 A CB 1.978 20.983 19.000 0.008 0.000 1.312 21 A HN 0.627 nan 8.150 nan 0.000 0.414 22 P HA 0.031 nan 4.420 nan 0.000 0.262 22 P C 0.537 177.706 177.300 -0.218 0.000 1.182 22 P CA 1.057 63.845 63.100 -0.521 0.000 0.761 22 P CB 0.741 31.806 31.700 -1.058 0.000 0.795 23 S N 0.884 116.528 115.700 -0.093 0.000 2.733 23 S HA 0.249 4.719 4.470 -0.000 0.000 0.270 23 S C 0.185 174.813 174.600 0.047 0.000 1.062 23 S CA -0.218 57.979 58.200 -0.005 0.000 1.256 23 S CB -0.049 63.175 63.200 0.040 0.000 1.187 23 S HN 0.441 nan 8.310 nan 0.000 0.666 24 N N -0.048 118.715 118.700 0.104 0.000 3.049 24 N HA 0.313 5.053 4.740 -0.000 0.000 0.244 24 N C -2.017 173.652 175.510 0.264 0.000 1.203 24 N CA -0.586 52.555 53.050 0.151 0.000 0.945 24 N CB 0.895 39.447 38.487 0.108 0.000 1.616 24 N HN 0.193 nan 8.380 nan 0.000 0.505 25 F N 1.129 121.100 119.950 0.035 0.000 2.802 25 F HA 0.505 5.032 4.527 0.000 0.000 0.346 25 F C -0.027 175.752 175.800 -0.036 0.000 1.229 25 F CA -0.569 57.417 58.000 -0.024 0.000 1.142 25 F CB 0.542 39.566 39.000 0.039 0.000 1.146 25 F HN 0.604 nan 8.300 nan 0.000 0.510 26 A N 1.244 124.085 122.820 0.034 0.000 2.404 26 A HA 0.261 4.581 4.320 -0.000 0.000 0.273 26 A C 0.734 178.249 177.584 -0.116 0.000 1.144 26 A CA 0.176 52.169 52.037 -0.074 0.000 0.806 26 A CB -0.075 18.915 19.000 -0.017 0.000 1.080 26 A HN 0.667 nan 8.150 nan 0.000 0.509 27 N N 1.092 119.671 118.700 -0.201 0.000 2.882 27 N HA -0.193 4.547 4.740 -0.000 0.000 0.249 27 N C 0.894 176.282 175.510 -0.203 0.000 1.079 27 N CA 1.776 54.724 53.050 -0.170 0.000 0.800 27 N CB -1.295 37.141 38.487 -0.085 0.000 1.124 27 N HN 2.054 nan 8.380 nan 0.000 0.557 28 G N -1.262 107.294 108.800 -0.407 0.000 2.168 28 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.263 28 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.263 28 G C 0.068 174.992 174.900 0.040 0.000 0.977 28 G CA 0.530 45.440 45.100 -0.316 0.000 0.659 28 G HN 0.474 nan 8.290 nan 0.000 0.533 29 V N 1.586 121.523 119.914 0.037 0.000 2.320 29 V HA 0.665 4.785 4.120 -0.000 0.000 0.265 29 V C 0.960 177.133 176.094 0.131 0.000 1.048 29 V CA -0.342 62.011 62.300 0.088 0.000 0.865 29 V CB 0.725 32.581 31.823 0.054 0.000 1.043 29 V HN 0.949 nan 8.190 nan 0.000 0.474 30 A N 4.634 127.451 122.820 -0.005 0.000 2.440 30 A HA 0.503 4.823 4.320 -0.000 0.000 0.251 30 A C 0.197 177.633 177.584 -0.246 0.000 1.089 30 A CA -0.090 51.667 52.037 -0.467 0.000 0.779 30 A CB 0.304 18.537 19.000 -1.278 0.000 1.022 30 A HN 0.859 nan 8.150 nan 0.000 0.492 31 E N 2.543 122.643 120.200 -0.166 0.000 2.248 31 E HA 0.452 4.802 4.350 -0.000 0.000 0.267 31 E C -1.673 174.981 176.600 0.090 0.000 0.877 31 E CA -0.586 55.864 56.400 0.083 0.000 0.759 31 E CB 1.141 30.917 29.700 0.126 0.000 1.182 31 E HN 0.736 nan 8.360 nan 0.000 0.418 32 W N 6.147 127.583 121.300 0.227 0.000 2.656 32 W HA 0.506 5.166 4.660 -0.000 0.000 0.327 32 W C -0.287 176.275 176.519 0.072 0.000 1.041 32 W CA -0.750 56.688 57.345 0.155 0.000 1.229 32 W CB 1.596 31.156 29.460 0.167 0.000 1.397 32 W HN 0.509 nan 8.180 nan 0.000 0.479 33 I N 0.090 120.797 120.570 0.229 0.000 2.865 33 I HA 0.614 4.784 4.170 -0.000 0.000 0.302 33 I C 0.195 176.364 176.117 0.086 0.000 1.140 33 I CA -0.788 60.601 61.300 0.148 0.000 1.021 33 I CB 2.011 40.081 38.000 0.116 0.000 1.233 33 I HN 0.207 nan 8.210 nan 0.000 0.427 34 S N 2.191 117.945 115.700 0.090 0.000 2.655 34 S HA 0.234 4.704 4.470 -0.000 0.000 0.265 34 S C 0.467 175.095 174.600 0.048 0.000 1.240 34 S CA -0.508 57.724 58.200 0.053 0.000 0.986 34 S CB 1.326 64.599 63.200 0.122 0.000 0.985 34 S HN 0.727 nan 8.310 nan 0.000 0.562 35 S N 1.915 117.630 115.700 0.025 0.000 4.183 35 S HA 0.254 4.724 4.470 -0.000 0.000 0.195 35 S C -0.443 174.173 174.600 0.026 0.000 1.421 35 S CA -0.596 57.614 58.200 0.017 0.000 0.920 35 S CB -1.986 61.214 63.200 0.000 0.000 1.525 35 S HN 0.627 nan 8.310 nan 0.000 0.447 36 N N 0.328 119.048 118.700 0.034 0.000 2.902 36 N HA 0.291 5.031 4.740 -0.000 0.000 0.268 36 N C -0.953 174.564 175.510 0.012 0.000 1.450 36 N CA -0.667 52.398 53.050 0.024 0.000 0.819 36 N CB 1.561 40.071 38.487 0.037 0.000 1.540 36 N HN 0.450 nan 8.380 nan 0.000 0.545 37 S N -0.187 115.511 115.700 -0.004 0.000 2.579 37 S HA 0.201 4.671 4.470 -0.000 0.000 0.275 37 S C 1.085 175.683 174.600 -0.003 0.000 1.345 37 S CA -0.412 57.783 58.200 -0.009 0.000 1.031 37 S CB 1.118 64.302 63.200 -0.026 0.000 0.892 37 S HN 0.451 nan 8.310 nan 0.000 0.529 38 R N 0.967 121.470 120.500 0.004 0.000 2.237 38 R HA -0.066 4.274 4.340 -0.000 0.000 0.219 38 R C 2.299 178.600 176.300 0.002 0.000 1.080 38 R CA 1.197 57.305 56.100 0.013 0.000 0.995 38 R CB -0.562 29.753 30.300 0.024 0.000 0.875 38 R HN 0.905 nan 8.270 nan 0.000 0.462 39 S N 0.089 115.780 115.700 -0.014 0.000 2.461 39 S HA -0.078 4.392 4.470 -0.000 0.000 0.228 39 S C 1.430 176.000 174.600 -0.050 0.000 1.005 39 S CA 0.492 58.677 58.200 -0.024 0.000 0.942 39 S CB 0.242 63.418 63.200 -0.040 0.000 0.776 39 S HN 0.347 nan 8.310 nan 0.000 0.514 40 Q N 0.401 120.166 119.800 -0.059 0.000 2.139 40 Q HA 0.530 4.870 4.340 -0.000 0.000 0.219 40 Q C 0.146 176.094 176.000 -0.087 0.000 0.805 40 Q CA -0.116 55.636 55.803 -0.085 0.000 1.024 40 Q CB 1.164 29.849 28.738 -0.088 0.000 1.163 40 Q HN 0.609 nan 8.270 nan 0.000 0.485 41 A N 0.316 123.108 122.820 -0.047 0.000 2.271 41 A HA 0.495 4.815 4.320 -0.000 0.000 0.288 41 A C -1.053 176.511 177.584 -0.032 0.000 1.094 41 A CA -0.279 51.765 52.037 0.012 0.000 0.828 41 A CB 0.302 19.334 19.000 0.054 0.000 1.091 41 A HN 0.203 nan 8.150 nan 0.000 0.493 42 Y N 0.516 120.807 120.300 -0.015 0.000 2.316 42 Y HA 0.476 5.026 4.550 -0.000 0.000 0.331 42 Y C 0.622 176.528 175.900 0.010 0.000 1.083 42 Y CA 0.517 58.606 58.100 -0.018 0.000 1.206 42 Y CB 1.171 39.609 38.460 -0.037 0.000 1.195 42 Y HN 0.677 nan 8.280 nan 0.000 0.497 43 K N 1.943 122.436 120.400 0.155 0.000 2.375 43 K HA 0.829 5.149 4.320 -0.000 0.000 0.249 43 K C -2.035 174.684 176.600 0.198 0.000 0.942 43 K CA -0.732 55.655 56.287 0.167 0.000 0.806 43 K CB 1.687 34.263 32.500 0.126 0.000 1.227 43 K HN 0.468 nan 8.250 nan 0.000 0.430 44 V N 2.399 122.484 119.914 0.286 0.000 2.623 44 V HA 0.433 4.553 4.120 -0.000 0.000 0.304 44 V C -0.757 175.621 176.094 0.472 0.000 1.054 44 V CA -0.747 61.754 62.300 0.336 0.000 0.882 44 V CB 1.815 33.829 31.823 0.319 0.000 1.002 44 V HN 1.011 nan 8.190 nan 0.000 0.424 45 T N 0.468 115.239 114.554 0.362 0.000 2.907 45 T HA 0.785 5.135 4.350 -0.000 0.000 0.292 45 T C -0.831 174.058 174.700 0.315 0.000 1.043 45 T CA -0.789 61.512 62.100 0.335 0.000 1.003 45 T CB 1.812 70.808 68.868 0.213 0.000 1.084 45 T HN 1.035 nan 8.240 nan 0.000 0.483 46 C N 2.664 122.142 119.300 0.297 0.000 3.006 46 C HA 0.890 5.350 4.460 -0.000 0.000 0.359 46 C C -0.843 174.249 174.990 0.169 0.000 1.103 46 C CA 0.199 59.372 59.018 0.258 0.000 1.286 46 C CB 0.530 28.482 27.740 0.353 0.000 1.694 46 C HN 1.525 nan 8.230 nan 0.000 0.511 47 S N 3.674 119.451 115.700 0.128 0.000 2.607 47 S HA 0.909 5.379 4.470 -0.000 0.000 0.273 47 S C -1.382 173.175 174.600 -0.072 0.000 1.148 47 S CA -0.598 57.626 58.200 0.040 0.000 0.833 47 S CB 1.369 64.584 63.200 0.025 0.000 1.130 47 S HN 1.468 nan 8.310 nan 0.000 0.470 48 V N 0.873 120.675 119.914 -0.187 0.000 2.876 48 V HA 0.904 5.024 4.120 -0.000 0.000 0.312 48 V C -0.390 175.563 176.094 -0.234 0.000 1.085 48 V CA -0.954 61.102 62.300 -0.406 0.000 0.945 48 V CB 1.550 32.967 31.823 -0.675 0.000 1.017 48 V HN 1.267 nan 8.190 nan 0.000 0.428 49 R N 1.803 122.175 120.500 -0.214 0.000 2.716 49 R HA 0.649 4.989 4.340 -0.000 0.000 0.271 49 R C -1.222 175.012 176.300 -0.111 0.000 1.028 49 R CA -1.016 55.007 56.100 -0.128 0.000 0.883 49 R CB 1.865 32.114 30.300 -0.084 0.000 1.250 49 R HN 0.550 nan 8.270 nan 0.000 0.465 50 Q N 1.481 121.232 119.800 -0.081 0.000 2.472 50 Q HA 0.137 4.477 4.340 -0.000 0.000 0.227 50 Q C 0.467 176.438 176.000 -0.048 0.000 1.156 50 Q CA 0.199 55.962 55.803 -0.066 0.000 0.924 50 Q CB 1.010 29.712 28.738 -0.059 0.000 1.354 50 Q HN 0.805 nan 8.270 nan 0.000 0.525 51 S N 1.912 117.588 115.700 -0.040 0.000 2.359 51 S HA -0.145 4.325 4.470 -0.000 0.000 0.223 51 S C 0.928 175.518 174.600 -0.018 0.000 1.039 51 S CA 1.064 59.250 58.200 -0.023 0.000 1.042 51 S CB -0.357 62.837 63.200 -0.010 0.000 0.915 51 S HN 0.681 nan 8.310 nan 0.000 0.439 52 S N -0.723 114.967 115.700 -0.017 0.000 2.806 52 S HA 0.835 5.305 4.470 -0.000 0.000 0.306 52 S C 0.837 175.424 174.600 -0.021 0.000 1.167 52 S CA -0.389 57.804 58.200 -0.012 0.000 0.847 52 S CB 1.041 64.241 63.200 0.000 0.000 1.216 52 S HN 0.655 nan 8.310 nan 0.000 0.532 53 A N -0.178 122.633 122.820 -0.015 0.000 2.067 53 A HA 0.027 4.347 4.320 -0.000 0.000 0.219 53 A C 1.999 179.560 177.584 -0.038 0.000 1.158 53 A CA 1.688 53.710 52.037 -0.024 0.000 0.661 53 A CB -0.889 18.105 19.000 -0.009 0.000 0.801 53 A HN 0.732 nan 8.150 nan 0.000 0.452 54 Q N -0.551 119.240 119.800 -0.016 0.000 2.396 54 Q HA 0.161 4.501 4.340 -0.000 0.000 0.209 54 Q C -0.299 175.675 176.000 -0.043 0.000 0.906 54 Q CA 0.308 56.102 55.803 -0.015 0.000 0.927 54 Q CB 0.368 29.149 28.738 0.073 0.000 1.069 54 Q HN 0.606 nan 8.270 nan 0.000 0.523 55 N N -0.406 118.277 118.700 -0.028 0.000 2.469 55 N HA 0.443 5.183 4.740 -0.000 0.000 0.286 55 N C -1.056 174.434 175.510 -0.033 0.000 1.275 55 N CA -0.530 52.508 53.050 -0.020 0.000 0.790 55 N CB 1.516 40.011 38.487 0.012 0.000 1.446 55 N HN -0.063 nan 8.380 nan 0.000 0.501 56 R N 0.404 120.893 120.500 -0.019 0.000 2.854 56 R HA 0.480 4.820 4.340 -0.000 0.000 0.271 56 R C -0.733 175.563 176.300 -0.006 0.000 0.994 56 R CA -0.727 55.350 56.100 -0.038 0.000 0.945 56 R CB 2.559 32.836 30.300 -0.039 0.000 1.194 56 R HN 0.545 nan 8.270 nan 0.000 0.476 57 K N 2.099 122.465 120.400 -0.057 0.000 2.581 57 K HA 0.242 4.562 4.320 -0.000 0.000 0.249 57 K C -1.791 174.777 176.600 -0.053 0.000 0.966 57 K CA -0.548 55.743 56.287 0.007 0.000 0.811 57 K CB 1.176 33.684 32.500 0.013 0.000 1.223 57 K HN 0.430 nan 8.250 nan 0.000 0.438 58 Y N 1.533 121.843 120.300 0.016 0.000 2.313 58 Y HA 0.266 4.816 4.550 0.000 0.000 0.332 58 Y C 0.133 176.052 175.900 0.030 0.000 1.071 58 Y CA 0.011 58.125 58.100 0.024 0.000 1.169 58 Y CB 2.206 40.678 38.460 0.021 0.000 1.192 58 Y HN 0.421 nan 8.280 nan 0.000 0.487 59 T N 5.741 120.390 114.554 0.159 0.000 2.864 59 T HA 0.523 4.873 4.350 -0.000 0.000 0.310 59 T C -0.372 174.414 174.700 0.144 0.000 1.040 59 T CA -0.468 61.705 62.100 0.122 0.000 0.977 59 T CB -0.113 68.801 68.868 0.076 0.000 0.976 59 T HN 0.355 nan 8.240 nan 0.000 0.459 60 I N 3.254 123.909 120.570 0.141 0.000 2.412 60 I HA 0.483 4.653 4.170 -0.000 0.000 0.296 60 I C 0.109 176.303 176.117 0.128 0.000 0.987 60 I CA -0.797 60.588 61.300 0.142 0.000 1.180 60 I CB 1.538 39.606 38.000 0.112 0.000 1.340 60 I HN 0.250 nan 8.210 nan 0.000 0.455 61 K N 5.341 125.830 120.400 0.148 0.000 2.443 61 K HA 0.714 5.034 4.320 -0.000 0.000 0.252 61 K C -1.529 175.163 176.600 0.154 0.000 0.933 61 K CA -0.733 55.642 56.287 0.146 0.000 0.792 61 K CB 3.064 35.655 32.500 0.152 0.000 1.185 61 K HN 0.244 nan 8.250 nan 0.000 0.425 62 V N 2.261 122.255 119.914 0.133 0.000 2.656 62 V HA 0.314 4.434 4.120 -0.000 0.000 0.307 62 V C -0.712 175.425 176.094 0.071 0.000 1.051 62 V CA -0.818 61.552 62.300 0.116 0.000 0.893 62 V CB 1.952 33.835 31.823 0.101 0.000 0.999 62 V HN 0.732 nan 8.190 nan 0.000 0.426 63 E N 2.738 122.952 120.200 0.023 0.000 2.165 63 E HA 0.635 4.985 4.350 -0.000 0.000 0.266 63 E C -1.506 174.998 176.600 -0.160 0.000 0.889 63 E CA -0.457 55.855 56.400 -0.146 0.000 0.756 63 E CB 2.394 32.001 29.700 -0.156 0.000 1.131 63 E HN 0.469 nan 8.360 nan 0.000 0.411 64 V N 5.178 124.953 119.914 -0.231 0.000 2.540 64 V HA 0.415 4.535 4.120 -0.000 0.000 0.302 64 V C -2.106 173.787 176.094 -0.334 0.000 1.035 64 V CA -1.861 60.273 62.300 -0.276 0.000 0.873 64 V CB 1.565 33.325 31.823 -0.106 0.000 0.992 64 V HN 0.604 nan 8.190 nan 0.000 0.428 65 P HA 0.272 nan 4.420 nan 0.000 0.278 65 P C -1.113 176.116 177.300 -0.119 0.000 1.258 65 P CA -0.733 62.211 63.100 -0.259 0.000 0.811 65 P CB 1.461 32.980 31.700 -0.301 0.000 1.063 66 K N 1.207 121.632 120.400 0.042 0.000 2.258 66 K HA 0.270 4.590 4.320 -0.000 0.000 0.284 66 K C 0.326 177.040 176.600 0.190 0.000 1.051 66 K CA -0.502 55.843 56.287 0.095 0.000 0.923 66 K CB 0.673 33.222 32.500 0.080 0.000 1.046 66 K HN 0.131 nan 8.250 nan 0.000 0.474 67 V N 3.050 123.037 119.914 0.122 0.000 2.922 67 V HA 0.102 4.222 4.120 -0.000 0.000 0.242 67 V C 0.652 176.842 176.094 0.160 0.000 1.094 67 V CA 0.422 62.800 62.300 0.130 0.000 1.106 67 V CB 0.031 31.904 31.823 0.084 0.000 0.799 67 V HN 0.886 nan 8.190 nan 0.000 0.474 68 A N 1.632 124.527 122.820 0.126 0.000 2.553 68 A HA 0.318 4.638 4.320 -0.000 0.000 0.258 68 A C 1.347 179.042 177.584 0.185 0.000 1.069 68 A CA 1.063 53.165 52.037 0.108 0.000 0.767 68 A CB -0.936 18.095 19.000 0.051 0.000 0.997 68 A HN 1.545 nan 8.150 nan 0.000 0.512 69 T N -0.693 113.959 114.554 0.164 0.000 5.658 69 T HA -0.271 4.079 4.350 -0.000 0.000 0.271 69 T C 0.222 175.066 174.700 0.240 0.000 2.170 69 T CA 1.405 63.623 62.100 0.197 0.000 3.657 69 T CB -2.419 66.582 68.868 0.221 0.000 0.929 69 T HN 1.449 nan 8.240 nan 0.000 1.134 70 Q N 0.815 120.731 119.800 0.193 0.000 2.395 70 Q HA 0.369 4.709 4.340 -0.000 0.000 0.271 70 Q C -0.740 175.210 176.000 -0.083 0.000 1.026 70 Q CA 0.681 56.482 55.803 -0.003 0.000 0.900 70 Q CB 0.534 29.290 28.738 0.030 0.000 1.266 70 Q HN 0.553 nan 8.270 nan 0.000 0.430 71 T N 3.601 118.033 114.554 -0.204 0.000 2.963 71 T HA 0.237 4.587 4.350 -0.000 0.000 0.343 71 T C -0.531 174.089 174.700 -0.134 0.000 1.146 71 T CA -0.590 61.428 62.100 -0.137 0.000 1.016 71 T CB 0.759 69.538 68.868 -0.148 0.000 1.046 71 T HN 0.464 nan 8.240 nan 0.000 0.496 72 V N 3.443 123.307 119.914 -0.082 0.000 2.539 72 V HA 0.235 4.355 4.120 -0.000 0.000 0.294 72 V C 1.666 177.719 176.094 -0.068 0.000 0.994 72 V CA 1.520 63.780 62.300 -0.067 0.000 1.169 72 V CB -0.734 31.068 31.823 -0.035 0.000 0.898 72 V HN 1.237 nan 8.190 nan 0.000 0.471 73 G N 3.596 112.349 108.800 -0.079 0.000 2.241 73 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.244 73 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.244 73 G C 0.632 175.482 174.900 -0.084 0.000 0.998 73 G CA 0.055 45.114 45.100 -0.068 0.000 0.621 73 G HN 1.348 nan 8.290 nan 0.000 0.519 74 G N -0.658 108.075 108.800 -0.112 0.000 2.684 74 G HA2 0.517 4.477 3.960 -0.000 0.000 0.255 74 G HA3 0.517 4.477 3.960 -0.000 0.000 0.255 74 G C 0.091 174.902 174.900 -0.149 0.000 1.219 74 G CA 0.341 45.367 45.100 -0.123 0.000 0.901 74 G HN 1.000 nan 8.290 nan 0.000 0.548 75 V N 1.166 121.003 119.914 -0.129 0.000 2.348 75 V HA 0.240 4.360 4.120 -0.000 0.000 0.270 75 V C -0.138 175.854 176.094 -0.170 0.000 1.037 75 V CA -0.212 62.014 62.300 -0.123 0.000 0.872 75 V CB 0.726 32.507 31.823 -0.070 0.000 1.002 75 V HN 0.709 nan 8.190 nan 0.000 0.464 76 E N 5.914 125.962 120.200 -0.254 0.000 2.114 76 E HA 0.533 4.883 4.350 -0.000 0.000 0.266 76 E C -1.310 175.221 176.600 -0.114 0.000 0.896 76 E CA -0.748 55.433 56.400 -0.365 0.000 0.750 76 E CB 1.799 30.866 29.700 -1.054 0.000 1.121 76 E HN 0.299 nan 8.360 nan 0.000 0.413 77 L N 3.452 124.708 121.223 0.055 0.000 2.333 77 L HA 0.543 4.883 4.340 -0.000 0.000 0.269 77 L C -1.894 175.119 176.870 0.237 0.000 1.010 77 L CA -2.454 52.472 54.840 0.143 0.000 0.818 77 L CB 0.383 42.489 42.059 0.078 0.000 1.306 77 L HN 0.451 nan 8.230 nan 0.000 0.430 78 P HA 0.208 nan 4.420 nan 0.000 0.274 78 P C 0.777 178.218 177.300 0.236 0.000 1.231 78 P CA -0.435 62.761 63.100 0.160 0.000 0.790 78 P CB 1.417 33.180 31.700 0.105 0.000 0.951 79 V N 1.516 121.538 119.914 0.181 0.000 2.427 79 V HA -0.203 3.917 4.120 -0.000 0.000 0.248 79 V C 2.516 178.749 176.094 0.233 0.000 1.051 79 V CA 2.218 64.644 62.300 0.210 0.000 1.048 79 V CB -1.662 30.252 31.823 0.151 0.000 0.666 79 V HN 0.732 nan 8.190 nan 0.000 0.456 80 A N -0.090 122.835 122.820 0.176 0.000 2.216 80 A HA 0.138 4.458 4.320 -0.000 0.000 0.214 80 A C 2.196 179.843 177.584 0.106 0.000 1.160 80 A CA 1.499 53.635 52.037 0.164 0.000 0.725 80 A CB -0.418 18.638 19.000 0.094 0.000 0.784 80 A HN 0.575 nan 8.150 nan 0.000 0.472 81 A N -2.353 120.508 122.820 0.068 0.000 2.147 81 A HA 0.214 4.534 4.320 -0.000 0.000 0.211 81 A C 1.183 178.586 177.584 -0.303 0.000 1.160 81 A CA 0.230 52.185 52.037 -0.137 0.000 0.781 81 A CB -0.372 18.499 19.000 -0.215 0.000 0.842 81 A HN 0.668 nan 8.150 nan 0.000 0.475 82 W N 0.323 121.629 121.300 0.010 0.000 2.966 82 W HA 0.421 5.081 4.660 -0.000 0.000 0.406 82 W C 0.216 176.696 176.519 -0.065 0.000 1.027 82 W CA -0.302 57.029 57.345 -0.024 0.000 1.930 82 W CB 0.552 29.996 29.460 -0.027 0.000 1.144 82 W HN -0.018 nan 8.180 nan 0.000 0.626 83 R N -0.121 120.433 120.500 0.089 0.000 2.626 83 R HA 0.494 4.834 4.340 -0.000 0.000 0.274 83 R C -0.736 175.485 176.300 -0.132 0.000 1.031 83 R CA -0.632 55.410 56.100 -0.097 0.000 0.898 83 R CB 2.138 32.303 30.300 -0.224 0.000 1.222 83 R HN -0.278 nan 8.270 nan 0.000 0.455 84 S N 1.704 117.261 115.700 -0.238 0.000 2.501 84 S HA 0.553 5.023 4.470 -0.000 0.000 0.301 84 S C -1.253 173.202 174.600 -0.242 0.000 1.096 84 S CA -0.634 57.510 58.200 -0.094 0.000 1.063 84 S CB 0.837 64.009 63.200 -0.046 0.000 1.042 84 S HN 0.350 nan 8.310 nan 0.000 0.494 85 Y N 1.485 121.797 120.300 0.021 0.000 2.341 85 Y HA 0.604 5.154 4.550 0.000 0.000 0.338 85 Y C -0.261 175.660 175.900 0.034 0.000 0.965 85 Y CA -1.075 57.044 58.100 0.031 0.000 1.108 85 Y CB 1.061 39.540 38.460 0.032 0.000 1.180 85 Y HN 0.494 nan 8.280 nan 0.000 0.458 86 L N 3.642 124.962 121.223 0.163 0.000 2.344 86 L HA 0.607 4.947 4.340 -0.000 0.000 0.272 86 L C -0.835 176.112 176.870 0.129 0.000 1.035 86 L CA -0.501 54.411 54.840 0.119 0.000 0.807 86 L CB 1.397 43.508 42.059 0.086 0.000 1.237 86 L HN 0.743 nan 8.230 nan 0.000 0.442 87 N N 4.653 123.412 118.700 0.100 0.000 2.747 87 N HA 0.303 5.043 4.740 -0.000 0.000 0.262 87 N C -1.701 173.852 175.510 0.072 0.000 1.261 87 N CA -0.234 52.871 53.050 0.092 0.000 0.809 87 N CB 0.848 39.386 38.487 0.085 0.000 1.450 87 N HN 0.674 nan 8.380 nan 0.000 0.560 88 M N 1.176 120.821 119.600 0.074 0.000 2.423 88 M HA 0.409 4.889 4.480 -0.000 0.000 0.335 88 M C -0.314 176.030 176.300 0.073 0.000 1.177 88 M CA -0.300 55.039 55.300 0.064 0.000 1.038 88 M CB 1.845 34.478 32.600 0.055 0.000 1.641 88 M HN 0.104 nan 8.290 nan 0.000 0.455 89 E N 2.652 122.892 120.200 0.066 0.000 2.283 89 E HA 0.347 4.697 4.350 -0.000 0.000 0.258 89 E C -1.815 174.831 176.600 0.076 0.000 0.893 89 E CA -0.687 55.759 56.400 0.077 0.000 0.798 89 E CB 2.504 32.239 29.700 0.060 0.000 1.242 89 E HN 0.336 nan 8.360 nan 0.000 0.414 90 L N 2.940 124.228 121.223 0.109 0.000 2.280 90 L HA 0.388 4.728 4.340 -0.000 0.000 0.287 90 L C -0.674 176.276 176.870 0.133 0.000 1.023 90 L CA -0.024 54.875 54.840 0.099 0.000 0.819 90 L CB 1.514 43.614 42.059 0.069 0.000 1.212 90 L HN 0.310 nan 8.230 nan 0.000 0.420 91 T N 6.802 121.410 114.554 0.090 0.000 2.767 91 T HA 0.644 4.994 4.350 -0.000 0.000 0.284 91 T C -0.162 174.588 174.700 0.083 0.000 0.973 91 T CA -0.046 62.104 62.100 0.083 0.000 0.996 91 T CB 0.544 69.446 68.868 0.057 0.000 0.927 91 T HN 0.416 nan 8.240 nan 0.000 0.456 92 I N 4.858 125.483 120.570 0.092 0.000 2.468 92 I HA 0.318 4.488 4.170 -0.000 0.000 0.285 92 I C -2.537 173.617 176.117 0.061 0.000 1.039 92 I CA -2.693 58.657 61.300 0.083 0.000 1.074 92 I CB 2.304 40.369 38.000 0.108 0.000 1.228 92 I HN 0.305 nan 8.210 nan 0.000 0.436 93 P HA 0.024 nan 4.420 nan 0.000 0.266 93 P C 1.225 178.505 177.300 -0.034 0.000 1.193 93 P CA -0.002 63.139 63.100 0.069 0.000 0.770 93 P CB 0.557 32.378 31.700 0.202 0.000 0.836 94 I N -2.010 118.413 120.570 -0.245 0.000 2.850 94 I HA -0.159 4.011 4.170 -0.000 0.000 0.266 94 I C 0.833 176.702 176.117 -0.413 0.000 1.257 94 I CA 1.461 62.537 61.300 -0.373 0.000 1.465 94 I CB -0.789 36.908 38.000 -0.505 0.000 1.091 94 I HN 0.142 nan 8.210 nan 0.000 0.467 95 F N 2.334 122.294 119.950 0.017 0.000 2.780 95 F HA 0.386 4.913 4.527 -0.000 0.000 0.299 95 F C 1.826 177.636 175.800 0.015 0.000 1.146 95 F CA -0.027 57.982 58.000 0.014 0.000 1.428 95 F CB -0.431 38.576 39.000 0.011 0.000 1.115 95 F HN 0.010 nan 8.300 nan 0.000 0.583 96 A N 1.167 124.065 122.820 0.132 0.000 2.492 96 A HA 0.389 4.709 4.320 -0.000 0.000 0.254 96 A C 0.756 178.377 177.584 0.062 0.000 1.091 96 A CA 0.041 52.134 52.037 0.093 0.000 0.768 96 A CB -0.292 18.751 19.000 0.072 0.000 1.028 96 A HN 0.297 nan 8.150 nan 0.000 0.498 97 T N 0.617 115.205 114.554 0.057 0.000 2.849 97 T HA 0.240 4.590 4.350 -0.000 0.000 0.276 97 T C 1.035 175.752 174.700 0.029 0.000 0.971 97 T CA -0.144 61.980 62.100 0.041 0.000 0.949 97 T CB 0.434 69.325 68.868 0.038 0.000 1.093 97 T HN 0.478 nan 8.240 nan 0.000 0.545 98 N N 0.451 119.165 118.700 0.022 0.000 2.069 98 N HA -0.073 4.667 4.740 -0.000 0.000 0.191 98 N C 2.197 177.711 175.510 0.008 0.000 1.031 98 N CA 1.698 54.757 53.050 0.014 0.000 0.852 98 N CB -0.710 37.784 38.487 0.012 0.000 1.018 98 N HN 0.607 nan 8.380 nan 0.000 0.423 99 S N 0.483 116.189 115.700 0.010 0.000 2.368 99 S HA -0.109 4.361 4.470 -0.000 0.000 0.225 99 S C 1.221 175.824 174.600 0.006 0.000 1.030 99 S CA 1.051 59.255 58.200 0.006 0.000 0.999 99 S CB -0.308 62.897 63.200 0.008 0.000 0.844 99 S HN 0.351 nan 8.310 nan 0.000 0.459 100 D N 0.917 121.326 120.400 0.015 0.000 2.117 100 D HA -0.064 4.576 4.640 -0.000 0.000 0.197 100 D C 2.036 178.340 176.300 0.008 0.000 0.987 100 D CA 0.889 54.899 54.000 0.017 0.000 0.829 100 D CB -0.431 40.390 40.800 0.034 0.000 0.961 100 D HN 0.364 nan 8.370 nan 0.000 0.460 101 C N 0.963 120.266 119.300 0.005 0.000 2.435 101 C HA -0.050 4.410 4.460 -0.000 0.000 0.279 101 C C 2.526 177.498 174.990 -0.030 0.000 1.321 101 C CA 0.207 59.217 59.018 -0.013 0.000 1.752 101 C CB -0.721 27.012 27.740 -0.011 0.000 1.959 101 C HN 0.399 nan 8.230 nan 0.000 0.500 102 E N 0.484 120.670 120.200 -0.023 0.000 2.110 102 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 102 E C 2.020 178.603 176.600 -0.029 0.000 0.988 102 E CA 0.921 57.304 56.400 -0.029 0.000 0.804 102 E CB -0.244 29.444 29.700 -0.021 0.000 0.745 102 E HN 0.621 nan 8.360 nan 0.000 0.458 103 L N 0.890 122.102 121.223 -0.019 0.000 2.141 103 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 103 L C 2.102 178.960 176.870 -0.021 0.000 1.094 103 L CA 1.013 55.843 54.840 -0.016 0.000 0.763 103 L CB 0.014 42.069 42.059 -0.008 0.000 0.908 103 L HN 0.102 nan 8.230 nan 0.000 0.437 104 I N -1.672 118.884 120.570 -0.024 0.000 2.546 104 I HA -0.210 3.960 4.170 -0.000 0.000 0.255 104 I C 2.143 178.232 176.117 -0.047 0.000 1.163 104 I CA 0.557 61.839 61.300 -0.029 0.000 1.457 104 I CB -0.141 37.842 38.000 -0.028 0.000 1.092 104 I HN 0.075 nan 8.210 nan 0.000 0.434 105 V N 0.764 120.643 119.914 -0.058 0.000 2.407 105 V HA -0.194 3.926 4.120 -0.000 0.000 0.245 105 V C 2.368 178.430 176.094 -0.054 0.000 1.041 105 V CA 1.553 63.810 62.300 -0.072 0.000 1.040 105 V CB -0.535 31.238 31.823 -0.083 0.000 0.671 105 V HN 0.344 nan 8.190 nan 0.000 0.455 106 K N 0.407 120.782 120.400 -0.042 0.000 2.097 106 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 106 K C 2.289 178.872 176.600 -0.029 0.000 1.049 106 K CA 1.429 57.696 56.287 -0.033 0.000 0.933 106 K CB -0.369 32.115 32.500 -0.026 0.000 0.717 106 K HN 0.469 nan 8.250 nan 0.000 0.442 107 A N 1.264 124.068 122.820 -0.027 0.000 1.902 107 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 107 A C 2.095 179.665 177.584 -0.024 0.000 1.181 107 A CA 1.461 53.485 52.037 -0.021 0.000 0.623 107 A CB -0.401 18.588 19.000 -0.017 0.000 0.818 107 A HN 0.186 nan 8.150 nan 0.000 0.443 108 M N -0.980 118.601 119.600 -0.031 0.000 2.254 108 M HA -0.166 4.314 4.480 -0.000 0.000 0.265 108 M C 2.362 178.644 176.300 -0.031 0.000 1.066 108 M CA 1.256 56.537 55.300 -0.031 0.000 1.123 108 M CB -0.413 32.161 32.600 -0.043 0.000 1.388 108 M HN 0.504 nan 8.290 nan 0.000 0.425 109 Q N -0.027 119.752 119.800 -0.035 0.000 2.079 109 Q HA -0.089 4.251 4.340 -0.000 0.000 0.200 109 Q C 2.270 178.255 176.000 -0.024 0.000 0.974 109 Q CA 1.487 57.270 55.803 -0.033 0.000 0.840 109 Q CB -0.414 28.302 28.738 -0.036 0.000 0.898 109 Q HN 0.658 nan 8.270 nan 0.000 0.430 110 G N 1.298 110.084 108.800 -0.023 0.000 2.422 110 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 110 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 110 G C 1.425 176.315 174.900 -0.017 0.000 1.146 110 G CA 0.579 45.668 45.100 -0.019 0.000 0.769 110 G HN 0.232 nan 8.290 nan 0.000 0.547 111 L N 0.336 121.550 121.223 -0.016 0.000 2.021 111 L HA -0.039 4.301 4.340 -0.000 0.000 0.215 111 L C 2.331 179.193 176.870 -0.012 0.000 1.074 111 L CA 1.691 56.523 54.840 -0.014 0.000 0.760 111 L CB -0.226 41.826 42.059 -0.012 0.000 0.889 111 L HN 0.229 nan 8.230 nan 0.000 0.433 112 L N -0.995 120.220 121.223 -0.012 0.000 2.607 112 L HA 0.097 4.437 4.340 -0.000 0.000 0.228 112 L C 1.015 177.879 176.870 -0.010 0.000 1.123 112 L CA -0.217 54.618 54.840 -0.009 0.000 0.890 112 L CB -0.550 41.505 42.059 -0.007 0.000 1.103 112 L HN 0.112 nan 8.230 nan 0.000 0.468 113 K N 1.275 121.668 120.400 -0.013 0.000 2.469 113 K HA -0.041 4.279 4.320 -0.000 0.000 0.274 113 K C -0.182 176.412 176.600 -0.010 0.000 0.983 113 K CA -0.353 55.927 56.287 -0.012 0.000 0.974 113 K CB 0.513 33.005 32.500 -0.014 0.000 0.913 113 K HN -0.112 nan 8.250 nan 0.000 0.493 114 D N 1.912 122.308 120.400 -0.008 0.000 2.525 114 D HA 0.041 4.681 4.640 -0.000 0.000 0.235 114 D C 1.050 177.345 176.300 -0.008 0.000 1.137 114 D CA 1.882 55.879 54.000 -0.006 0.000 0.868 114 D CB 0.576 41.373 40.800 -0.005 0.000 1.180 114 D HN 0.781 nan 8.370 nan 0.000 0.465 115 G N 2.523 111.319 108.800 -0.007 0.000 2.199 115 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.254 115 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.254 115 G C 0.597 175.487 174.900 -0.017 0.000 0.982 115 G CA -0.093 45.001 45.100 -0.010 0.000 0.632 115 G HN 0.542 nan 8.290 nan 0.000 0.529 116 N N 1.242 119.931 118.700 -0.018 0.000 2.445 116 N HA 0.438 5.178 4.740 -0.000 0.000 0.264 116 N C -0.945 174.546 175.510 -0.032 0.000 1.227 116 N CA -1.358 51.678 53.050 -0.024 0.000 0.963 116 N CB 0.886 39.361 38.487 -0.021 0.000 1.188 116 N HN 0.013 nan 8.380 nan 0.000 0.491 117 P HA -0.171 nan 4.420 nan 0.000 0.208 117 P C 1.472 178.744 177.300 -0.047 0.000 1.180 117 P CA 1.127 64.190 63.100 -0.062 0.000 0.935 117 P CB 0.163 31.822 31.700 -0.069 0.000 0.785 118 I N -0.110 120.440 120.570 -0.033 0.000 2.074 118 I HA -0.214 3.956 4.170 -0.000 0.000 0.238 118 I C -0.431 175.680 176.117 -0.010 0.000 1.037 118 I CA 2.667 63.956 61.300 -0.019 0.000 1.301 118 I CB -3.214 34.779 38.000 -0.012 0.000 1.016 118 I HN 0.153 nan 8.210 nan 0.000 0.400 119 P HA -0.062 nan 4.420 nan 0.000 0.222 119 P C 1.692 178.992 177.300 0.001 0.000 1.147 119 P CA 1.267 64.367 63.100 -0.000 0.000 0.790 119 P CB 0.064 31.764 31.700 -0.001 0.000 0.780 120 S N 0.034 115.730 115.700 -0.007 0.000 2.406 120 S HA 0.072 4.542 4.470 -0.000 0.000 0.224 120 S C 2.210 176.814 174.600 0.007 0.000 1.030 120 S CA 0.935 59.133 58.200 -0.003 0.000 0.958 120 S CB -0.686 62.504 63.200 -0.017 0.000 0.811 120 S HN 0.178 nan 8.310 nan 0.000 0.489 121 A N 1.798 124.616 122.820 -0.003 0.000 1.873 121 A HA -0.015 4.305 4.320 -0.000 0.000 0.215 121 A C 2.031 179.634 177.584 0.032 0.000 1.186 121 A CA 1.114 53.162 52.037 0.018 0.000 0.616 121 A CB -0.764 18.235 19.000 -0.002 0.000 0.823 121 A HN 0.449 nan 8.150 nan 0.000 0.442 122 I N -0.010 120.572 120.570 0.021 0.000 2.127 122 I HA -0.302 3.868 4.170 -0.000 0.000 0.241 122 I C 2.733 178.864 176.117 0.024 0.000 1.075 122 I CA 1.258 62.572 61.300 0.023 0.000 1.334 122 I CB -0.339 37.673 38.000 0.019 0.000 1.040 122 I HN 0.341 nan 8.210 nan 0.000 0.405 123 A N 0.220 123.054 122.820 0.022 0.000 2.259 123 A HA 0.180 4.500 4.320 -0.000 0.000 0.212 123 A C 1.739 179.339 177.584 0.025 0.000 1.178 123 A CA 1.428 53.479 52.037 0.022 0.000 0.734 123 A CB -0.546 18.466 19.000 0.020 0.000 0.774 123 A HN 0.487 nan 8.150 nan 0.000 0.481 124 A N -1.196 121.644 122.820 0.033 0.000 2.624 124 A HA 0.391 4.711 4.320 -0.000 0.000 0.287 124 A C 0.546 178.153 177.584 0.039 0.000 1.087 124 A CA 0.107 52.167 52.037 0.039 0.000 0.964 124 A CB -0.027 19.007 19.000 0.057 0.000 1.231 124 A HN 0.300 nan 8.150 nan 0.000 0.551 125 N N 0.168 118.887 118.700 0.032 0.000 2.714 125 N HA -0.137 4.603 4.740 -0.000 0.000 0.250 125 N C -0.047 175.487 175.510 0.041 0.000 1.117 125 N CA 1.350 54.416 53.050 0.026 0.000 0.719 125 N CB -1.266 37.228 38.487 0.011 0.000 1.081 125 N HN 0.506 nan 8.380 nan 0.000 0.557 126 S N -1.496 114.246 115.700 0.069 0.000 2.766 126 S HA 0.860 5.330 4.470 -0.000 0.000 0.307 126 S C 1.007 175.673 174.600 0.110 0.000 1.121 126 S CA -0.134 58.135 58.200 0.115 0.000 0.980 126 S CB 2.319 65.653 63.200 0.222 0.000 1.159 126 S HN 0.405 nan 8.310 nan 0.000 0.546 127 G N -0.110 108.785 108.800 0.158 0.000 3.122 127 G HA2 0.619 4.579 3.960 -0.000 0.000 0.180 127 G HA3 0.619 4.579 3.960 -0.000 0.000 0.180 127 G C -1.071 173.898 174.900 0.116 0.000 1.279 127 G CA -0.543 44.624 45.100 0.111 0.000 0.987 127 G HN 0.494 nan 8.290 nan 0.000 0.589 128 I N 0.925 121.532 120.570 0.062 0.000 2.385 128 I HA 0.497 4.667 4.170 -0.000 0.000 0.294 128 I C -0.399 175.748 176.117 0.051 0.000 0.988 128 I CA -0.720 60.554 61.300 -0.043 0.000 1.265 128 I CB 0.435 38.409 38.000 -0.044 0.000 1.388 128 I HN 0.646 nan 8.210 nan 0.000 0.480 129 Y N 0.000 120.301 120.300 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 0.001 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