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 5msf_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 0.000 177.604 177.584 0.033 0.000 1.274 1 A CA 0.000 52.054 52.037 0.029 0.000 0.836 1 A CB 0.000 19.020 19.000 0.033 0.000 0.831 2 S N 0.100 115.828 115.700 0.045 0.000 2.708 2 S HA 0.045 4.515 4.470 -0.000 0.000 0.262 2 S C -0.106 174.545 174.600 0.086 0.000 0.611 2 S CA 0.368 58.601 58.200 0.055 0.000 0.698 2 S CB -1.452 61.769 63.200 0.036 0.000 1.138 2 S HN 1.306 nan 8.310 nan 0.000 0.545 3 N N 2.298 121.066 118.700 0.114 0.000 2.467 3 N HA 0.005 4.745 4.740 -0.000 0.000 0.184 3 N C 0.394 176.093 175.510 0.317 0.000 1.106 3 N CA -0.119 53.028 53.050 0.162 0.000 0.892 3 N CB 0.038 38.603 38.487 0.130 0.000 0.969 3 N HN 0.481 nan 8.380 nan 0.000 0.454 4 F N 4.140 124.120 119.950 0.050 0.000 2.678 4 F HA 0.138 4.665 4.527 -0.000 0.000 0.358 4 F C 0.494 176.335 175.800 0.068 0.000 1.256 4 F CA -0.693 57.314 58.000 0.011 0.000 1.278 4 F CB -1.264 37.560 39.000 -0.294 0.000 1.681 4 F HN -0.028 nan 8.300 nan 0.000 0.661 5 T N 0.809 115.611 114.554 0.414 0.000 2.907 5 T HA 0.459 4.809 4.350 -0.000 0.000 0.290 5 T C -0.402 174.610 174.700 0.520 0.000 1.066 5 T CA -1.093 61.163 62.100 0.259 0.000 1.012 5 T CB 1.914 70.892 68.868 0.184 0.000 1.184 5 T HN 0.471 nan 8.240 nan 0.000 0.522 6 Q N 0.676 120.667 119.800 0.319 0.000 2.417 6 Q HA 0.566 4.906 4.340 -0.000 0.000 0.241 6 Q C -0.999 175.214 176.000 0.356 0.000 1.008 6 Q CA -0.750 55.256 55.803 0.338 0.000 0.901 6 Q CB 0.404 29.218 28.738 0.127 0.000 1.259 6 Q HN 0.775 nan 8.270 nan 0.000 0.489 7 F N -2.259 117.705 119.950 0.024 0.000 2.711 7 F HA 0.574 5.101 4.527 -0.000 0.000 0.313 7 F C -1.720 174.030 175.800 -0.084 0.000 1.141 7 F CA -1.546 56.425 58.000 -0.049 0.000 0.941 7 F CB 0.763 39.701 39.000 -0.103 0.000 1.349 7 F HN 0.254 nan 8.300 nan 0.000 0.464 8 V N 3.242 123.179 119.914 0.038 0.000 2.389 8 V HA 0.128 4.248 4.120 -0.000 0.000 0.264 8 V C 0.649 176.693 176.094 -0.084 0.000 1.049 8 V CA -0.117 62.126 62.300 -0.096 0.000 0.932 8 V CB 0.656 32.463 31.823 -0.028 0.000 1.011 8 V HN 0.881 nan 8.190 nan 0.000 0.475 9 L N 6.600 127.639 121.223 -0.305 0.000 2.102 9 L HA 0.223 4.563 4.340 -0.000 0.000 0.202 9 L C 0.778 177.566 176.870 -0.137 0.000 1.076 9 L CA 1.765 56.472 54.840 -0.221 0.000 0.761 9 L CB 0.457 42.290 42.059 -0.377 0.000 0.921 9 L HN 0.429 nan 8.230 nan 0.000 0.444 10 V N 1.292 121.076 119.914 -0.216 0.000 2.350 10 V HA 0.288 4.408 4.120 -0.000 0.000 0.285 10 V C -1.084 174.944 176.094 -0.110 0.000 1.014 10 V CA -0.850 61.360 62.300 -0.150 0.000 0.831 10 V CB 1.085 32.781 31.823 -0.211 0.000 1.000 10 V HN 0.151 nan 8.190 nan 0.000 0.433 11 D N 4.124 124.489 120.400 -0.058 0.000 2.380 11 D HA 0.209 4.849 4.640 -0.000 0.000 0.230 11 D C 0.404 176.686 176.300 -0.031 0.000 1.154 11 D CA -0.073 53.902 54.000 -0.042 0.000 0.859 11 D CB 0.749 41.535 40.800 -0.022 0.000 1.045 11 D HN 0.372 nan 8.370 nan 0.000 0.495 12 N N 2.624 121.304 118.700 -0.034 0.000 2.321 12 N HA 0.231 4.971 4.740 -0.000 0.000 0.242 12 N C 0.245 175.745 175.510 -0.016 0.000 1.141 12 N CA 0.088 53.126 53.050 -0.021 0.000 0.864 12 N CB 0.731 39.205 38.487 -0.021 0.000 1.100 12 N HN 0.666 nan 8.380 nan 0.000 0.510 13 G N 0.346 109.136 108.800 -0.016 0.000 2.422 13 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.290 13 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.290 13 G C 1.079 175.971 174.900 -0.013 0.000 1.059 13 G CA 0.488 45.581 45.100 -0.012 0.000 1.242 13 G HN 0.622 nan 8.290 nan 0.000 0.520 14 G N -0.154 108.636 108.800 -0.017 0.000 3.718 14 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.224 14 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.224 14 G C 0.790 175.678 174.900 -0.019 0.000 1.328 14 G CA 1.180 46.270 45.100 -0.016 0.000 0.974 14 G HN 1.958 nan 8.290 nan 0.000 0.579 15 T N 1.490 116.035 114.554 -0.015 0.000 2.738 15 T HA 0.569 4.919 4.350 -0.000 0.000 0.298 15 T C 1.025 175.716 174.700 -0.016 0.000 0.962 15 T CA 1.079 63.171 62.100 -0.014 0.000 0.972 15 T CB 1.003 69.866 68.868 -0.009 0.000 0.928 15 T HN 2.113 nan 8.240 nan 0.000 0.474 16 G N 3.179 111.966 108.800 -0.021 0.000 2.135 16 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.183 16 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.183 16 G C -0.372 174.502 174.900 -0.043 0.000 1.004 16 G CA -0.817 44.270 45.100 -0.022 0.000 0.677 16 G HN 0.629 nan 8.290 nan 0.000 0.512 17 D N -0.074 120.293 120.400 -0.056 0.000 2.341 17 D HA 0.483 5.122 4.640 -0.000 0.000 0.245 17 D C 0.526 176.746 176.300 -0.134 0.000 1.106 17 D CA 0.073 54.021 54.000 -0.087 0.000 0.905 17 D CB 1.845 42.601 40.800 -0.073 0.000 1.202 17 D HN 0.139 nan 8.370 nan 0.000 0.426 18 V N 2.238 122.022 119.914 -0.217 0.000 2.370 18 V HA 0.334 4.454 4.120 -0.000 0.000 0.283 18 V C 0.397 176.295 176.094 -0.327 0.000 1.023 18 V CA -0.444 61.654 62.300 -0.337 0.000 0.857 18 V CB 1.685 33.095 31.823 -0.688 0.000 0.985 18 V HN 0.467 nan 8.190 nan 0.000 0.443 19 T N 4.635 119.033 114.554 -0.259 0.000 2.823 19 T HA 0.621 4.971 4.350 -0.000 0.000 0.279 19 T C -0.341 174.205 174.700 -0.257 0.000 0.998 19 T CA -0.391 61.556 62.100 -0.255 0.000 0.994 19 T CB 1.644 70.424 68.868 -0.146 0.000 0.960 19 T HN 0.654 nan 8.240 nan 0.000 0.448 20 V N 0.608 120.296 119.914 -0.377 0.000 2.581 20 V HA 1.027 5.147 4.120 -0.000 0.000 0.303 20 V C -0.244 175.825 176.094 -0.041 0.000 1.041 20 V CA -1.133 61.032 62.300 -0.224 0.000 0.907 20 V CB 1.134 32.758 31.823 -0.330 0.000 0.994 20 V HN 1.041 nan 8.190 nan 0.000 0.442 21 A N 4.372 127.277 122.820 0.141 0.000 2.423 21 A HA 0.996 5.316 4.320 -0.000 0.000 0.304 21 A C -3.018 174.643 177.584 0.128 0.000 1.104 21 A CA -2.286 49.870 52.037 0.197 0.000 0.757 21 A CB 1.703 20.728 19.000 0.041 0.000 1.313 21 A HN 0.730 nan 8.150 nan 0.000 0.423 22 P HA 0.009 nan 4.420 nan 0.000 0.260 22 P C 0.542 177.678 177.300 -0.272 0.000 1.172 22 P CA 0.980 63.693 63.100 -0.644 0.000 0.760 22 P CB 0.669 31.594 31.700 -1.291 0.000 0.773 23 S N 0.981 116.620 115.700 -0.102 0.000 2.679 23 S HA 0.245 4.715 4.470 -0.000 0.000 0.258 23 S C 0.326 174.958 174.600 0.053 0.000 1.068 23 S CA -0.192 58.005 58.200 -0.003 0.000 1.115 23 S CB 0.068 63.303 63.200 0.058 0.000 1.078 23 S HN 0.429 nan 8.310 nan 0.000 0.603 24 N N -0.454 118.325 118.700 0.131 0.000 3.049 24 N HA 0.384 5.124 4.740 -0.000 0.000 0.244 24 N C -2.190 173.525 175.510 0.342 0.000 1.203 24 N CA -0.496 52.664 53.050 0.183 0.000 0.945 24 N CB 1.313 39.876 38.487 0.126 0.000 1.616 24 N HN 0.070 nan 8.380 nan 0.000 0.505 25 F N 1.272 121.269 119.950 0.079 0.000 2.856 25 F HA 0.549 5.076 4.527 0.000 0.000 0.333 25 F C 0.012 175.810 175.800 -0.003 0.000 1.200 25 F CA -0.361 57.658 58.000 0.031 0.000 1.128 25 F CB 0.160 39.227 39.000 0.112 0.000 1.172 25 F HN 0.558 nan 8.300 nan 0.000 0.511 26 A N 1.233 124.051 122.820 -0.002 0.000 2.491 26 A HA 0.297 4.617 4.320 -0.000 0.000 0.261 26 A C 0.968 178.450 177.584 -0.170 0.000 1.101 26 A CA 0.512 52.505 52.037 -0.074 0.000 0.772 26 A CB -0.251 18.740 19.000 -0.015 0.000 1.043 26 A HN 0.533 nan 8.150 nan 0.000 0.501 27 N N 1.097 119.668 118.700 -0.214 0.000 2.818 27 N HA -0.208 4.532 4.740 -0.000 0.000 0.250 27 N C 0.951 176.264 175.510 -0.328 0.000 1.108 27 N CA 1.839 54.760 53.050 -0.216 0.000 0.745 27 N CB -1.310 37.098 38.487 -0.132 0.000 1.104 27 N HN 2.051 nan 8.380 nan 0.000 0.557 28 G N -1.488 106.939 108.800 -0.622 0.000 2.189 28 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.267 28 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.267 28 G C 0.108 174.673 174.900 -0.557 0.000 0.975 28 G CA 0.539 45.171 45.100 -0.780 0.000 0.644 28 G HN 0.470 nan 8.290 nan 0.000 0.537 29 V N 1.713 121.403 119.914 -0.374 0.000 2.372 29 V HA 0.641 4.761 4.120 -0.000 0.000 0.261 29 V C 0.957 176.997 176.094 -0.090 0.000 1.055 29 V CA -0.216 61.992 62.300 -0.154 0.000 0.930 29 V CB 0.810 32.592 31.823 -0.069 0.000 1.031 29 V HN 0.955 nan 8.190 nan 0.000 0.479 30 A N 4.921 127.701 122.820 -0.065 0.000 2.401 30 A HA 0.584 4.904 4.320 -0.000 0.000 0.259 30 A C 0.125 177.636 177.584 -0.122 0.000 1.103 30 A CA -0.225 51.642 52.037 -0.285 0.000 0.789 30 A CB 0.418 18.898 19.000 -0.868 0.000 1.035 30 A HN 0.860 nan 8.150 nan 0.000 0.491 31 E N 2.396 122.568 120.200 -0.046 0.000 2.292 31 E HA 0.461 4.811 4.350 -0.000 0.000 0.272 31 E C -1.655 175.077 176.600 0.220 0.000 0.881 31 E CA -0.546 55.973 56.400 0.198 0.000 0.754 31 E CB 1.274 31.089 29.700 0.192 0.000 1.201 31 E HN 0.761 nan 8.360 nan 0.000 0.425 32 W N 5.030 126.499 121.300 0.283 0.000 2.844 32 W HA 0.574 5.234 4.660 -0.000 0.000 0.340 32 W C -0.254 176.330 176.519 0.107 0.000 1.093 32 W CA -0.823 56.642 57.345 0.200 0.000 1.212 32 W CB 1.774 31.355 29.460 0.201 0.000 1.422 32 W HN 0.482 nan 8.180 nan 0.000 0.515 33 I N -0.811 119.926 120.570 0.280 0.000 3.006 33 I HA 0.523 4.693 4.170 -0.000 0.000 0.306 33 I C 0.041 176.223 176.117 0.108 0.000 1.250 33 I CA -0.865 60.541 61.300 0.177 0.000 0.996 33 I CB 1.729 39.813 38.000 0.139 0.000 1.261 33 I HN 0.212 nan 8.210 nan 0.000 0.442 34 S N 1.631 117.395 115.700 0.106 0.000 2.645 34 S HA 0.355 4.825 4.470 -0.000 0.000 0.266 34 S C 0.366 175.000 174.600 0.058 0.000 1.258 34 S CA -0.594 57.643 58.200 0.063 0.000 0.990 34 S CB 1.315 64.592 63.200 0.129 0.000 0.967 34 S HN 0.707 nan 8.310 nan 0.000 0.556 35 S N 2.135 117.854 115.700 0.032 0.000 3.919 35 S HA 0.299 4.769 4.470 -0.000 0.000 0.245 35 S C -0.481 174.138 174.600 0.032 0.000 1.344 35 S CA -0.553 57.662 58.200 0.024 0.000 0.896 35 S CB -1.875 61.328 63.200 0.007 0.000 1.557 35 S HN 0.634 nan 8.310 nan 0.000 0.468 36 N N 0.309 119.032 118.700 0.038 0.000 2.972 36 N HA 0.257 4.997 4.740 -0.000 0.000 0.262 36 N C -1.024 174.496 175.510 0.017 0.000 1.478 36 N CA -0.675 52.392 53.050 0.029 0.000 0.841 36 N CB 1.611 40.123 38.487 0.043 0.000 1.512 36 N HN 0.471 nan 8.380 nan 0.000 0.548 37 S N -0.065 115.635 115.700 0.000 0.000 2.572 37 S HA 0.182 4.652 4.470 -0.000 0.000 0.279 37 S C 1.160 175.762 174.600 0.003 0.000 1.341 37 S CA -0.360 57.837 58.200 -0.006 0.000 1.043 37 S CB 1.221 64.406 63.200 -0.025 0.000 0.887 37 S HN 0.455 nan 8.310 nan 0.000 0.516 38 R N 1.093 121.600 120.500 0.011 0.000 2.200 38 R HA -0.101 4.239 4.340 -0.000 0.000 0.234 38 R C 2.372 178.681 176.300 0.015 0.000 1.127 38 R CA 1.473 57.587 56.100 0.024 0.000 0.989 38 R CB -0.658 29.662 30.300 0.032 0.000 0.869 38 R HN 0.937 nan 8.270 nan 0.000 0.459 39 S N -0.376 115.321 115.700 -0.004 0.000 2.461 39 S HA -0.069 4.401 4.470 -0.000 0.000 0.228 39 S C 1.467 176.042 174.600 -0.041 0.000 1.005 39 S CA 0.479 58.670 58.200 -0.015 0.000 0.942 39 S CB 0.245 63.425 63.200 -0.034 0.000 0.776 39 S HN 0.339 nan 8.310 nan 0.000 0.514 40 Q N 0.437 120.208 119.800 -0.049 0.000 2.171 40 Q HA 0.508 4.848 4.340 -0.000 0.000 0.218 40 Q C 0.342 176.302 176.000 -0.066 0.000 0.822 40 Q CA -0.086 55.674 55.803 -0.071 0.000 0.987 40 Q CB 1.022 29.715 28.738 -0.076 0.000 1.144 40 Q HN 0.649 nan 8.270 nan 0.000 0.494 41 A N 0.299 123.102 122.820 -0.028 0.000 2.287 41 A HA 0.393 4.713 4.320 -0.000 0.000 0.273 41 A C -1.037 176.537 177.584 -0.018 0.000 1.091 41 A CA -0.188 51.865 52.037 0.027 0.000 0.817 41 A CB 0.247 19.287 19.000 0.066 0.000 1.069 41 A HN 0.217 nan 8.150 nan 0.000 0.492 42 Y N 0.455 120.754 120.300 -0.002 0.000 2.341 42 Y HA 0.454 5.004 4.550 -0.000 0.000 0.340 42 Y C 0.570 176.485 175.900 0.025 0.000 0.997 42 Y CA 0.463 58.558 58.100 -0.008 0.000 1.149 42 Y CB 1.259 39.698 38.460 -0.034 0.000 1.171 42 Y HN 0.676 nan 8.280 nan 0.000 0.494 43 K N 2.424 122.923 120.400 0.166 0.000 2.316 43 K HA 0.827 5.147 4.320 -0.000 0.000 0.251 43 K C -1.925 174.801 176.600 0.211 0.000 0.934 43 K CA -0.710 55.689 56.287 0.186 0.000 0.802 43 K CB 1.480 34.070 32.500 0.151 0.000 1.171 43 K HN 0.458 nan 8.250 nan 0.000 0.426 44 V N 2.636 122.729 119.914 0.298 0.000 2.686 44 V HA 0.440 4.560 4.120 -0.000 0.000 0.306 44 V C -0.779 175.613 176.094 0.498 0.000 1.065 44 V CA -0.738 61.763 62.300 0.336 0.000 0.894 44 V CB 1.861 33.849 31.823 0.276 0.000 1.004 44 V HN 1.025 nan 8.190 nan 0.000 0.424 45 T N 0.451 115.233 114.554 0.380 0.000 2.906 45 T HA 0.776 5.126 4.350 -0.000 0.000 0.295 45 T C -0.864 174.035 174.700 0.332 0.000 1.061 45 T CA -0.779 61.542 62.100 0.368 0.000 1.000 45 T CB 1.818 70.822 68.868 0.227 0.000 1.103 45 T HN 0.929 nan 8.240 nan 0.000 0.486 46 C N 2.494 121.987 119.300 0.322 0.000 2.985 46 C HA 0.912 5.372 4.460 -0.000 0.000 0.332 46 C C -0.968 174.126 174.990 0.174 0.000 1.164 46 C CA 0.174 59.353 59.018 0.267 0.000 1.347 46 C CB 0.643 28.595 27.740 0.354 0.000 1.764 46 C HN 1.522 nan 8.230 nan 0.000 0.489 47 S N 3.592 119.378 115.700 0.144 0.000 2.550 47 S HA 0.810 5.280 4.470 -0.000 0.000 0.270 47 S C -1.595 173.010 174.600 0.009 0.000 1.145 47 S CA -0.618 57.614 58.200 0.052 0.000 0.852 47 S CB 1.386 64.584 63.200 -0.002 0.000 1.119 47 S HN 1.888 nan 8.310 nan 0.000 0.465 48 V N 2.254 122.098 119.914 -0.117 0.000 2.841 48 V HA 0.945 5.065 4.120 -0.000 0.000 0.310 48 V C -1.016 174.932 176.094 -0.243 0.000 1.090 48 V CA -0.555 61.541 62.300 -0.339 0.000 0.930 48 V CB 1.850 33.220 31.823 -0.754 0.000 1.014 48 V HN 1.319 nan 8.190 nan 0.000 0.425 49 R N 3.845 124.205 120.500 -0.234 0.000 2.764 49 R HA 0.570 4.910 4.340 -0.000 0.000 0.270 49 R C -1.430 174.781 176.300 -0.148 0.000 1.014 49 R CA -0.951 55.055 56.100 -0.157 0.000 0.904 49 R CB 1.850 32.086 30.300 -0.106 0.000 1.236 49 R HN 0.605 nan 8.270 nan 0.000 0.466 50 Q N 1.342 121.074 119.800 -0.112 0.000 2.406 50 Q HA 0.142 4.482 4.340 -0.000 0.000 0.242 50 Q C 0.297 176.253 176.000 -0.073 0.000 1.036 50 Q CA -0.032 55.713 55.803 -0.096 0.000 0.904 50 Q CB 1.172 29.859 28.738 -0.085 0.000 1.244 50 Q HN 0.802 nan 8.270 nan 0.000 0.478 51 S N 1.778 117.439 115.700 -0.066 0.000 2.383 51 S HA -0.055 4.415 4.470 -0.000 0.000 0.227 51 S C 0.890 175.468 174.600 -0.036 0.000 1.026 51 S CA 0.748 58.921 58.200 -0.045 0.000 0.981 51 S CB -0.089 63.091 63.200 -0.034 0.000 0.818 51 S HN 0.637 nan 8.310 nan 0.000 0.472 52 S N -0.676 115.001 115.700 -0.038 0.000 2.819 52 S HA 0.808 5.278 4.470 -0.000 0.000 0.299 52 S C 0.858 175.434 174.600 -0.041 0.000 1.192 52 S CA -0.326 57.856 58.200 -0.030 0.000 0.847 52 S CB 0.802 63.992 63.200 -0.017 0.000 1.224 52 S HN 0.477 nan 8.310 nan 0.000 0.537 53 A N 0.248 123.049 122.820 -0.031 0.000 1.969 53 A HA 0.046 4.366 4.320 -0.000 0.000 0.218 53 A C 1.995 179.540 177.584 -0.065 0.000 1.169 53 A CA 1.204 53.217 52.037 -0.039 0.000 0.635 53 A CB -0.762 18.227 19.000 -0.018 0.000 0.810 53 A HN 0.742 nan 8.150 nan 0.000 0.445 54 Q N -0.587 119.184 119.800 -0.049 0.000 2.384 54 Q HA 0.126 4.466 4.340 -0.000 0.000 0.207 54 Q C -0.500 175.439 176.000 -0.102 0.000 0.904 54 Q CA 0.109 55.865 55.803 -0.078 0.000 0.933 54 Q CB 0.285 29.043 28.738 0.032 0.000 1.077 54 Q HN 0.550 nan 8.270 nan 0.000 0.522 55 N N 0.689 119.348 118.700 -0.067 0.000 2.292 55 N HA 0.390 5.130 4.740 -0.000 0.000 0.303 55 N C -0.766 174.702 175.510 -0.071 0.000 1.140 55 N CA -0.424 52.592 53.050 -0.056 0.000 0.788 55 N CB 1.931 40.407 38.487 -0.018 0.000 1.361 55 N HN -0.079 nan 8.380 nan 0.000 0.489 56 R N 0.612 121.072 120.500 -0.066 0.000 2.711 56 R HA 0.448 4.788 4.340 -0.000 0.000 0.284 56 R C -0.633 175.621 176.300 -0.076 0.000 0.968 56 R CA -0.655 55.385 56.100 -0.100 0.000 0.924 56 R CB 2.235 32.464 30.300 -0.119 0.000 1.162 56 R HN 0.424 nan 8.270 nan 0.000 0.465 57 K N 2.538 122.863 120.400 -0.125 0.000 2.541 57 K HA 0.274 4.594 4.320 -0.000 0.000 0.250 57 K C -1.650 174.884 176.600 -0.110 0.000 0.950 57 K CA -0.546 55.708 56.287 -0.056 0.000 0.805 57 K CB 1.241 33.726 32.500 -0.026 0.000 1.166 57 K HN 0.454 nan 8.250 nan 0.000 0.430 58 Y N 1.272 121.575 120.300 0.005 0.000 2.320 58 Y HA 0.233 4.783 4.550 -0.000 0.000 0.334 58 Y C 0.241 176.152 175.900 0.020 0.000 1.055 58 Y CA -0.006 58.102 58.100 0.013 0.000 1.143 58 Y CB 2.125 40.593 38.460 0.014 0.000 1.193 58 Y HN 0.364 nan 8.280 nan 0.000 0.477 59 T N 5.923 120.577 114.554 0.166 0.000 2.791 59 T HA 0.560 4.910 4.350 -0.000 0.000 0.288 59 T C -0.481 174.304 174.700 0.141 0.000 0.999 59 T CA -0.462 61.710 62.100 0.119 0.000 0.952 59 T CB 0.044 68.954 68.868 0.071 0.000 0.938 59 T HN 0.350 nan 8.240 nan 0.000 0.444 60 I N 3.389 124.036 120.570 0.129 0.000 2.433 60 I HA 0.491 4.661 4.170 -0.000 0.000 0.292 60 I C 0.014 176.202 176.117 0.119 0.000 1.001 60 I CA -0.781 60.596 61.300 0.129 0.000 1.119 60 I CB 1.768 39.825 38.000 0.096 0.000 1.289 60 I HN 0.271 nan 8.210 nan 0.000 0.438 61 K N 4.889 125.374 120.400 0.141 0.000 2.371 61 K HA 0.836 5.156 4.320 -0.000 0.000 0.251 61 K C -1.520 175.173 176.600 0.155 0.000 0.934 61 K CA -0.800 55.572 56.287 0.143 0.000 0.798 61 K CB 3.117 35.705 32.500 0.147 0.000 1.204 61 K HN 0.240 nan 8.250 nan 0.000 0.427 62 V N 1.829 121.828 119.914 0.142 0.000 2.760 62 V HA 0.323 4.443 4.120 -0.000 0.000 0.309 62 V C -1.089 175.060 176.094 0.092 0.000 1.077 62 V CA -0.884 61.491 62.300 0.126 0.000 0.910 62 V CB 2.140 34.026 31.823 0.105 0.000 1.008 62 V HN 0.749 nan 8.190 nan 0.000 0.424 63 E N 2.355 122.585 120.200 0.049 0.000 2.199 63 E HA 0.674 5.024 4.350 -0.000 0.000 0.265 63 E C -1.567 174.944 176.600 -0.148 0.000 0.882 63 E CA -0.558 55.781 56.400 -0.103 0.000 0.759 63 E CB 2.686 32.333 29.700 -0.089 0.000 1.148 63 E HN 0.423 nan 8.360 nan 0.000 0.412 64 V N 4.873 124.641 119.914 -0.244 0.000 2.487 64 V HA 0.388 4.508 4.120 -0.000 0.000 0.298 64 V C -2.171 173.698 176.094 -0.375 0.000 1.028 64 V CA -1.925 60.178 62.300 -0.329 0.000 0.860 64 V CB 1.690 33.422 31.823 -0.151 0.000 0.991 64 V HN 0.589 nan 8.190 nan 0.000 0.427 65 P HA 0.219 nan 4.420 nan 0.000 0.278 65 P C -0.986 176.232 177.300 -0.137 0.000 1.238 65 P CA -0.656 62.277 63.100 -0.278 0.000 0.794 65 P CB 1.140 32.652 31.700 -0.312 0.000 0.955 66 K N 2.177 122.597 120.400 0.032 0.000 2.312 66 K HA 0.206 4.526 4.320 -0.000 0.000 0.287 66 K C 0.416 177.128 176.600 0.187 0.000 1.062 66 K CA -0.422 55.909 56.287 0.073 0.000 0.934 66 K CB 0.440 32.955 32.500 0.025 0.000 1.027 66 K HN 0.130 nan 8.250 nan 0.000 0.478 67 V N 3.469 123.447 119.914 0.108 0.000 2.825 67 V HA 0.046 4.166 4.120 -0.000 0.000 0.246 67 V C 0.784 176.970 176.094 0.154 0.000 1.068 67 V CA 0.687 63.063 62.300 0.128 0.000 1.088 67 V CB -0.112 31.763 31.823 0.087 0.000 0.733 67 V HN 0.892 nan 8.190 nan 0.000 0.468 68 A N 1.267 124.154 122.820 0.111 0.000 2.545 68 A HA 0.322 4.642 4.320 -0.000 0.000 0.253 68 A C 1.385 179.069 177.584 0.166 0.000 1.074 68 A CA 0.951 53.044 52.037 0.093 0.000 0.760 68 A CB -0.735 18.283 19.000 0.030 0.000 1.005 68 A HN 1.463 nan 8.150 nan 0.000 0.506 69 T N -0.707 113.942 114.554 0.158 0.000 6.157 69 T HA -0.309 4.041 4.350 -0.000 0.000 0.281 69 T C 0.303 175.174 174.700 0.286 0.000 2.039 69 T CA 1.660 63.881 62.100 0.201 0.000 3.312 69 T CB -2.488 66.500 68.868 0.199 0.000 1.589 69 T HN 1.763 nan 8.240 nan 0.000 1.129 70 Q N 0.711 120.668 119.800 0.262 0.000 2.392 70 Q HA 0.393 4.733 4.340 -0.000 0.000 0.262 70 Q C -0.822 175.147 176.000 -0.052 0.000 1.003 70 Q CA 0.444 56.286 55.803 0.064 0.000 0.888 70 Q CB 0.667 29.451 28.738 0.077 0.000 1.260 70 Q HN 0.477 nan 8.270 nan 0.000 0.435 71 T N 3.990 118.433 114.554 -0.186 0.000 2.874 71 T HA 0.263 4.613 4.350 -0.000 0.000 0.321 71 T C -0.622 173.997 174.700 -0.134 0.000 1.075 71 T CA -0.559 61.464 62.100 -0.128 0.000 0.966 71 T CB 0.776 69.560 68.868 -0.140 0.000 1.001 71 T HN 0.493 nan 8.240 nan 0.000 0.476 72 V N 3.263 123.129 119.914 -0.079 0.000 2.584 72 V HA 0.246 4.366 4.120 -0.000 0.000 0.303 72 V C 1.657 177.710 176.094 -0.069 0.000 1.035 72 V CA 1.254 63.515 62.300 -0.066 0.000 1.172 72 V CB -0.116 31.688 31.823 -0.032 0.000 0.896 72 V HN 1.209 nan 8.190 nan 0.000 0.486 73 G N 3.453 112.208 108.800 -0.075 0.000 2.162 73 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.260 73 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.260 73 G C 0.520 175.370 174.900 -0.083 0.000 0.976 73 G CA 0.093 45.153 45.100 -0.066 0.000 0.655 73 G HN 1.373 nan 8.290 nan 0.000 0.533 74 G N -1.359 107.369 108.800 -0.120 0.000 2.522 74 G HA2 0.607 4.567 3.960 -0.000 0.000 0.304 74 G HA3 0.607 4.567 3.960 -0.000 0.000 0.304 74 G C -0.093 174.711 174.900 -0.160 0.000 1.210 74 G CA -0.024 44.997 45.100 -0.132 0.000 0.960 74 G HN 0.872 nan 8.290 nan 0.000 0.497 75 V N 1.104 120.934 119.914 -0.140 0.000 2.334 75 V HA 0.233 4.353 4.120 -0.000 0.000 0.267 75 V C -0.152 175.828 176.094 -0.190 0.000 1.040 75 V CA -0.207 62.013 62.300 -0.134 0.000 0.866 75 V CB 0.487 32.264 31.823 -0.077 0.000 1.019 75 V HN 0.692 nan 8.190 nan 0.000 0.468 76 E N 5.422 125.445 120.200 -0.295 0.000 2.092 76 E HA 0.555 4.905 4.350 -0.000 0.000 0.271 76 E C -1.203 175.291 176.600 -0.177 0.000 0.919 76 E CA -0.685 55.442 56.400 -0.454 0.000 0.760 76 E CB 1.740 30.705 29.700 -1.224 0.000 1.106 76 E HN 0.296 nan 8.360 nan 0.000 0.408 77 L N 3.929 125.168 121.223 0.028 0.000 2.370 77 L HA 0.535 4.875 4.340 -0.000 0.000 0.266 77 L C -2.146 174.874 176.870 0.249 0.000 1.002 77 L CA -2.462 52.462 54.840 0.139 0.000 0.818 77 L CB 0.940 43.043 42.059 0.073 0.000 1.325 77 L HN 0.456 nan 8.230 nan 0.000 0.418 78 P HA 0.248 nan 4.420 nan 0.000 0.282 78 P C 0.980 178.433 177.300 0.255 0.000 1.249 78 P CA -0.469 62.737 63.100 0.176 0.000 0.806 78 P CB 1.435 33.203 31.700 0.113 0.000 0.984 79 V N 2.339 122.370 119.914 0.196 0.000 2.317 79 V HA -0.319 3.801 4.120 -0.000 0.000 0.251 79 V C 2.527 178.763 176.094 0.237 0.000 1.065 79 V CA 2.761 65.191 62.300 0.216 0.000 1.049 79 V CB -1.536 30.382 31.823 0.159 0.000 0.651 79 V HN 0.786 nan 8.190 nan 0.000 0.450 80 A N -0.626 122.305 122.820 0.185 0.000 2.178 80 A HA 0.025 4.345 4.320 -0.000 0.000 0.218 80 A C 2.226 179.869 177.584 0.098 0.000 1.157 80 A CA 1.741 53.881 52.037 0.171 0.000 0.689 80 A CB -0.449 18.617 19.000 0.111 0.000 0.787 80 A HN 0.614 nan 8.150 nan 0.000 0.465 81 A N -2.371 120.483 122.820 0.057 0.000 2.095 81 A HA 0.173 4.493 4.320 -0.000 0.000 0.212 81 A C 1.350 178.729 177.584 -0.342 0.000 1.162 81 A CA 0.370 52.312 52.037 -0.159 0.000 0.753 81 A CB -0.418 18.441 19.000 -0.234 0.000 0.840 81 A HN 0.681 nan 8.150 nan 0.000 0.468 82 W N 0.256 121.551 121.300 -0.009 0.000 3.123 82 W HA 0.405 5.065 4.660 -0.000 0.000 0.383 82 W C 0.335 176.796 176.519 -0.097 0.000 1.102 82 W CA -0.270 57.048 57.345 -0.044 0.000 1.865 82 W CB 0.519 29.956 29.460 -0.038 0.000 1.111 82 W HN -0.007 nan 8.180 nan 0.000 0.621 83 R N -0.328 120.191 120.500 0.032 0.000 2.651 83 R HA 0.511 4.851 4.340 -0.000 0.000 0.278 83 R C -0.745 175.383 176.300 -0.287 0.000 1.010 83 R CA -0.681 55.309 56.100 -0.183 0.000 0.896 83 R CB 2.190 32.307 30.300 -0.305 0.000 1.211 83 R HN -0.305 nan 8.270 nan 0.000 0.456 84 S N 1.403 116.874 115.700 -0.382 0.000 2.501 84 S HA 0.561 5.031 4.470 -0.000 0.000 0.301 84 S C -1.410 172.948 174.600 -0.403 0.000 1.096 84 S CA -0.532 57.523 58.200 -0.241 0.000 1.063 84 S CB 0.784 63.916 63.200 -0.113 0.000 1.042 84 S HN 0.340 nan 8.310 nan 0.000 0.494 85 Y N 1.717 122.027 120.300 0.017 0.000 2.376 85 Y HA 0.623 5.173 4.550 0.000 0.000 0.340 85 Y C -0.413 175.505 175.900 0.030 0.000 0.965 85 Y CA -1.018 57.099 58.100 0.027 0.000 1.078 85 Y CB 1.214 39.691 38.460 0.028 0.000 1.193 85 Y HN 0.460 nan 8.280 nan 0.000 0.452 86 L N 4.301 125.627 121.223 0.171 0.000 2.333 86 L HA 0.620 4.960 4.340 -0.000 0.000 0.280 86 L C -1.273 175.670 176.870 0.123 0.000 1.004 86 L CA -0.535 54.377 54.840 0.119 0.000 0.820 86 L CB 1.298 43.408 42.059 0.084 0.000 1.247 86 L HN 0.682 nan 8.230 nan 0.000 0.416 87 N N 5.746 124.505 118.700 0.098 0.000 2.448 87 N HA 0.523 5.263 4.740 -0.000 0.000 0.279 87 N C -1.606 173.945 175.510 0.068 0.000 1.025 87 N CA -0.273 52.828 53.050 0.086 0.000 0.898 87 N CB 1.181 39.712 38.487 0.072 0.000 1.303 87 N HN 0.697 nan 8.380 nan 0.000 0.495 88 M N 1.546 121.187 119.600 0.070 0.000 2.383 88 M HA 0.376 4.856 4.480 -0.000 0.000 0.325 88 M C -0.593 175.748 176.300 0.068 0.000 1.092 88 M CA -0.553 54.783 55.300 0.060 0.000 0.961 88 M CB 2.114 34.746 32.600 0.053 0.000 1.672 88 M HN 0.321 nan 8.290 nan 0.000 0.438 89 E N 2.537 122.774 120.200 0.061 0.000 2.244 89 E HA 0.426 4.776 4.350 -0.000 0.000 0.260 89 E C -1.854 174.790 176.600 0.072 0.000 0.884 89 E CA -0.688 55.754 56.400 0.070 0.000 0.777 89 E CB 2.250 31.981 29.700 0.051 0.000 1.197 89 E HN 0.371 nan 8.360 nan 0.000 0.416 90 L N 3.521 124.808 121.223 0.107 0.000 2.298 90 L HA 0.432 4.772 4.340 -0.000 0.000 0.284 90 L C -0.866 176.082 176.870 0.129 0.000 1.013 90 L CA -0.028 54.878 54.840 0.110 0.000 0.824 90 L CB 1.598 43.725 42.059 0.114 0.000 1.221 90 L HN 0.355 nan 8.230 nan 0.000 0.418 91 T N 6.903 121.507 114.554 0.084 0.000 2.749 91 T HA 0.611 4.961 4.350 -0.000 0.000 0.287 91 T C -0.135 174.607 174.700 0.071 0.000 0.970 91 T CA -0.007 62.133 62.100 0.066 0.000 0.980 91 T CB 0.354 69.248 68.868 0.042 0.000 0.924 91 T HN 0.413 nan 8.240 nan 0.000 0.456 92 I N 5.561 126.174 120.570 0.072 0.000 2.439 92 I HA 0.321 4.491 4.170 -0.000 0.000 0.285 92 I C -2.454 173.681 176.117 0.031 0.000 1.021 92 I CA -2.791 58.551 61.300 0.069 0.000 1.091 92 I CB 2.118 40.184 38.000 0.109 0.000 1.242 92 I HN 0.288 nan 8.210 nan 0.000 0.439 93 P HA 0.020 nan 4.420 nan 0.000 0.265 93 P C 1.186 178.429 177.300 -0.095 0.000 1.187 93 P CA 0.002 63.113 63.100 0.017 0.000 0.766 93 P CB 0.504 32.303 31.700 0.166 0.000 0.820 94 I N -2.000 118.377 120.570 -0.321 0.000 3.010 94 I HA -0.179 3.991 4.170 -0.000 0.000 0.271 94 I C 0.731 176.586 176.117 -0.438 0.000 1.293 94 I CA 1.452 62.508 61.300 -0.405 0.000 1.452 94 I CB -0.827 36.869 38.000 -0.506 0.000 1.082 94 I HN 0.103 nan 8.210 nan 0.000 0.484 95 F N 2.232 122.190 119.950 0.013 0.000 2.664 95 F HA 0.394 4.921 4.527 -0.000 0.000 0.296 95 F C 1.946 177.755 175.800 0.015 0.000 1.125 95 F CA -0.179 57.828 58.000 0.012 0.000 1.444 95 F CB -0.641 38.365 39.000 0.009 0.000 1.114 95 F HN 0.011 nan 8.300 nan 0.000 0.576 96 A N 1.312 124.214 122.820 0.137 0.000 2.522 96 A HA 0.338 4.658 4.320 -0.000 0.000 0.256 96 A C 0.855 178.482 177.584 0.070 0.000 1.086 96 A CA 0.217 52.313 52.037 0.098 0.000 0.763 96 A CB -0.564 18.482 19.000 0.076 0.000 1.024 96 A HN 0.329 nan 8.150 nan 0.000 0.502 97 T N 0.869 115.463 114.554 0.066 0.000 2.810 97 T HA 0.214 4.564 4.350 -0.000 0.000 0.277 97 T C 1.067 175.790 174.700 0.039 0.000 0.973 97 T CA -0.234 61.896 62.100 0.050 0.000 0.949 97 T CB 0.404 69.299 68.868 0.045 0.000 1.075 97 T HN 0.492 nan 8.240 nan 0.000 0.537 98 N N 0.499 119.218 118.700 0.031 0.000 2.104 98 N HA -0.076 4.664 4.740 -0.000 0.000 0.190 98 N C 2.196 177.717 175.510 0.018 0.000 1.024 98 N CA 1.479 54.544 53.050 0.025 0.000 0.853 98 N CB -0.848 37.651 38.487 0.020 0.000 1.008 98 N HN 0.630 nan 8.380 nan 0.000 0.424 99 S N 0.857 116.568 115.700 0.018 0.000 2.356 99 S HA -0.113 4.357 4.470 -0.000 0.000 0.223 99 S C 1.270 175.879 174.600 0.015 0.000 1.032 99 S CA 1.095 59.303 58.200 0.013 0.000 1.005 99 S CB -0.344 62.864 63.200 0.014 0.000 0.867 99 S HN 0.337 nan 8.310 nan 0.000 0.449 100 D N 1.091 121.505 120.400 0.024 0.000 2.116 100 D HA -0.106 4.534 4.640 -0.000 0.000 0.193 100 D C 2.084 178.396 176.300 0.021 0.000 0.998 100 D CA 1.069 55.086 54.000 0.027 0.000 0.836 100 D CB -0.611 40.215 40.800 0.044 0.000 0.951 100 D HN 0.369 nan 8.370 nan 0.000 0.449 101 C N 0.698 120.011 119.300 0.021 0.000 2.422 101 C HA -0.066 4.394 4.460 -0.000 0.000 0.279 101 C C 2.604 177.587 174.990 -0.012 0.000 1.305 101 C CA 0.228 59.252 59.018 0.009 0.000 1.757 101 C CB -0.822 26.928 27.740 0.018 0.000 1.962 101 C HN 0.394 nan 8.230 nan 0.000 0.499 102 E N 0.426 120.620 120.200 -0.009 0.000 2.077 102 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 102 E C 2.015 178.604 176.600 -0.018 0.000 0.989 102 E CA 0.932 57.321 56.400 -0.018 0.000 0.800 102 E CB -0.210 29.484 29.700 -0.011 0.000 0.746 102 E HN 0.566 nan 8.360 nan 0.000 0.452 103 L N 0.799 122.017 121.223 -0.008 0.000 2.017 103 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 103 L C 2.106 178.970 176.870 -0.011 0.000 1.073 103 L CA 1.381 56.217 54.840 -0.007 0.000 0.745 103 L CB -0.129 41.931 42.059 0.001 0.000 0.894 103 L HN 0.155 nan 8.230 nan 0.000 0.432 104 I N -1.631 118.933 120.570 -0.009 0.000 2.208 104 I HA -0.315 3.855 4.170 -0.000 0.000 0.245 104 I C 2.296 178.395 176.117 -0.030 0.000 1.097 104 I CA 1.241 62.533 61.300 -0.013 0.000 1.363 104 I CB -0.319 37.677 38.000 -0.007 0.000 1.051 104 I HN 0.088 nan 8.210 nan 0.000 0.413 105 V N 0.679 120.566 119.914 -0.044 0.000 2.358 105 V HA -0.278 3.841 4.120 -0.000 0.000 0.246 105 V C 2.439 178.506 176.094 -0.044 0.000 1.047 105 V CA 1.741 64.005 62.300 -0.059 0.000 1.035 105 V CB -0.652 31.126 31.823 -0.074 0.000 0.658 105 V HN 0.370 nan 8.190 nan 0.000 0.452 106 K N 0.164 120.544 120.400 -0.033 0.000 2.032 106 K HA -0.202 4.118 4.320 -0.000 0.000 0.209 106 K C 2.318 178.905 176.600 -0.022 0.000 1.048 106 K CA 1.603 57.875 56.287 -0.026 0.000 0.927 106 K CB -0.467 32.021 32.500 -0.019 0.000 0.712 106 K HN 0.479 nan 8.250 nan 0.000 0.441 107 A N 1.238 124.046 122.820 -0.019 0.000 1.940 107 A HA -0.191 4.128 4.320 -0.000 0.000 0.219 107 A C 2.117 179.691 177.584 -0.016 0.000 1.176 107 A CA 1.630 53.658 52.037 -0.014 0.000 0.631 107 A CB -0.442 18.553 19.000 -0.009 0.000 0.814 107 A HN 0.226 nan 8.150 nan 0.000 0.446 108 M N -0.928 118.659 119.600 -0.023 0.000 2.175 108 M HA -0.198 4.282 4.480 -0.000 0.000 0.264 108 M C 2.429 178.714 176.300 -0.024 0.000 1.063 108 M CA 1.560 56.846 55.300 -0.024 0.000 1.119 108 M CB -0.368 32.210 32.600 -0.036 0.000 1.377 108 M HN 0.530 nan 8.290 nan 0.000 0.415 109 Q N -0.369 119.415 119.800 -0.028 0.000 2.079 109 Q HA -0.080 4.260 4.340 -0.000 0.000 0.200 109 Q C 2.204 178.193 176.000 -0.018 0.000 0.974 109 Q CA 1.434 57.221 55.803 -0.026 0.000 0.840 109 Q CB -0.500 28.220 28.738 -0.030 0.000 0.898 109 Q HN 0.648 nan 8.270 nan 0.000 0.430 110 G N 1.647 110.436 108.800 -0.017 0.000 2.418 110 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.217 110 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.217 110 G C 1.450 176.343 174.900 -0.012 0.000 1.158 110 G CA 0.714 45.806 45.100 -0.014 0.000 0.771 110 G HN 0.262 nan 8.290 nan 0.000 0.545 111 L N 0.123 121.340 121.223 -0.011 0.000 2.081 111 L HA 0.038 4.378 4.340 -0.000 0.000 0.212 111 L C 2.102 178.967 176.870 -0.007 0.000 1.080 111 L CA 1.605 56.439 54.840 -0.009 0.000 0.754 111 L CB -0.140 41.915 42.059 -0.007 0.000 0.893 111 L HN 0.213 nan 8.230 nan 0.000 0.433 112 L N -0.908 120.311 121.223 -0.007 0.000 2.700 112 L HA 0.166 4.506 4.340 -0.000 0.000 0.234 112 L C 0.879 177.746 176.870 -0.005 0.000 1.156 112 L CA -0.258 54.580 54.840 -0.004 0.000 0.946 112 L CB -0.396 41.662 42.059 -0.002 0.000 1.216 112 L HN 0.060 nan 8.230 nan 0.000 0.493 113 K N 1.266 121.662 120.400 -0.008 0.000 2.414 113 K HA -0.014 4.306 4.320 -0.000 0.000 0.272 113 K C -0.361 176.236 176.600 -0.006 0.000 0.993 113 K CA -0.213 56.069 56.287 -0.008 0.000 0.964 113 K CB 0.584 33.078 32.500 -0.009 0.000 0.925 113 K HN -0.098 nan 8.250 nan 0.000 0.487 114 D N 1.116 121.514 120.400 -0.004 0.000 2.488 114 D HA 0.099 4.739 4.640 -0.000 0.000 0.238 114 D C 0.997 177.295 176.300 -0.004 0.000 1.138 114 D CA 1.961 55.960 54.000 -0.002 0.000 0.873 114 D CB 0.521 41.321 40.800 -0.001 0.000 1.183 114 D HN 0.731 nan 8.370 nan 0.000 0.458 115 G N 2.320 111.118 108.800 -0.004 0.000 2.217 115 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.246 115 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.246 115 G C 0.494 175.386 174.900 -0.013 0.000 0.990 115 G CA -0.248 44.848 45.100 -0.007 0.000 0.627 115 G HN 0.538 nan 8.290 nan 0.000 0.522 116 N N 1.266 119.959 118.700 -0.013 0.000 2.483 116 N HA 0.461 5.201 4.740 -0.000 0.000 0.269 116 N C -1.003 174.493 175.510 -0.024 0.000 1.209 116 N CA -1.466 51.573 53.050 -0.019 0.000 0.969 116 N CB 1.033 39.511 38.487 -0.015 0.000 1.173 116 N HN -0.012 nan 8.380 nan 0.000 0.475 117 P HA -0.174 nan 4.420 nan 0.000 0.213 117 P C 1.412 178.693 177.300 -0.031 0.000 1.176 117 P CA 1.306 64.377 63.100 -0.048 0.000 0.919 117 P CB 0.186 31.851 31.700 -0.057 0.000 0.791 118 I N -0.330 120.228 120.570 -0.019 0.000 2.091 118 I HA -0.172 3.998 4.170 -0.000 0.000 0.239 118 I C -0.454 175.664 176.117 0.002 0.000 1.061 118 I CA 2.452 63.749 61.300 -0.006 0.000 1.317 118 I CB -3.195 34.803 38.000 -0.002 0.000 1.031 118 I HN 0.087 nan 8.210 nan 0.000 0.401 119 P HA -0.075 nan 4.420 nan 0.000 0.216 119 P C 1.910 179.216 177.300 0.010 0.000 1.150 119 P CA 1.484 64.588 63.100 0.007 0.000 0.837 119 P CB -0.089 31.613 31.700 0.005 0.000 0.786 120 S N 0.192 115.895 115.700 0.005 0.000 2.368 120 S HA -0.097 4.373 4.470 -0.000 0.000 0.225 120 S C 2.193 176.809 174.600 0.028 0.000 1.030 120 S CA 1.393 59.600 58.200 0.012 0.000 0.999 120 S CB -1.002 62.197 63.200 -0.001 0.000 0.844 120 S HN 0.204 nan 8.310 nan 0.000 0.459 121 A N 1.614 124.448 122.820 0.024 0.000 1.855 121 A HA -0.022 4.298 4.320 -0.000 0.000 0.215 121 A C 2.094 179.706 177.584 0.047 0.000 1.191 121 A CA 1.201 53.268 52.037 0.049 0.000 0.613 121 A CB -0.799 18.222 19.000 0.035 0.000 0.829 121 A HN 0.438 nan 8.150 nan 0.000 0.442 122 I N 0.010 120.598 120.570 0.031 0.000 2.118 122 I HA -0.331 3.839 4.170 -0.000 0.000 0.241 122 I C 2.862 178.995 176.117 0.025 0.000 1.070 122 I CA 1.337 62.653 61.300 0.027 0.000 1.327 122 I CB -0.273 37.741 38.000 0.022 0.000 1.034 122 I HN 0.351 nan 8.210 nan 0.000 0.405 123 A N 0.152 122.987 122.820 0.025 0.000 2.178 123 A HA 0.049 4.369 4.320 -0.000 0.000 0.218 123 A C 2.031 179.630 177.584 0.025 0.000 1.157 123 A CA 1.598 53.649 52.037 0.023 0.000 0.689 123 A CB -0.540 18.473 19.000 0.022 0.000 0.787 123 A HN 0.463 nan 8.150 nan 0.000 0.465 124 A N -1.301 121.540 122.820 0.035 0.000 2.535 124 A HA 0.376 4.695 4.320 -0.000 0.000 0.273 124 A C 0.644 178.247 177.584 0.031 0.000 1.267 124 A CA 0.068 52.128 52.037 0.038 0.000 0.940 124 A CB -0.250 18.787 19.000 0.062 0.000 1.101 124 A HN 0.347 nan 8.150 nan 0.000 0.521 125 N N 0.144 118.858 118.700 0.024 0.000 2.725 125 N HA -0.136 4.604 4.740 -0.000 0.000 0.249 125 N C -0.315 175.210 175.510 0.026 0.000 1.103 125 N CA 1.298 54.358 53.050 0.015 0.000 0.707 125 N CB -1.150 37.337 38.487 0.000 0.000 1.043 125 N HN 0.512 nan 8.380 nan 0.000 0.553 126 S N -1.779 113.953 115.700 0.053 0.000 2.715 126 S HA 0.866 5.336 4.470 -0.000 0.000 0.307 126 S C 0.913 175.572 174.600 0.098 0.000 1.119 126 S CA -0.204 58.046 58.200 0.084 0.000 0.937 126 S CB 2.344 65.639 63.200 0.158 0.000 1.150 126 S HN 0.364 nan 8.310 nan 0.000 0.521 127 G N -0.059 108.822 108.800 0.135 0.000 2.857 127 G HA2 0.629 4.589 3.960 -0.000 0.000 0.217 127 G HA3 0.629 4.589 3.960 -0.000 0.000 0.217 127 G C -0.900 174.101 174.900 0.168 0.000 1.357 127 G CA -0.571 44.599 45.100 0.117 0.000 1.033 127 G HN 0.501 nan 8.290 nan 0.000 0.571 128 I N 0.689 121.325 120.570 0.111 0.000 2.385 128 I HA 0.483 4.653 4.170 -0.000 0.000 0.294 128 I C -0.384 175.806 176.117 0.123 0.000 0.988 128 I CA -0.548 60.771 61.300 0.032 0.000 1.265 128 I CB 0.584 38.575 38.000 -0.014 0.000 1.388 128 I HN 0.673 nan 8.210 nan 0.000 0.480 129 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