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 1u1y_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSAQNRKYTI KVEVPKVATQ TVGGVELPVA AWRSYLNMEL TIPIFATNSD DATA SEQUENCE CELIVKAMQG LLKDGNPIPS AIAANSGIY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.626 177.584 0.070 0.000 1.274 1 A CA 0.000 52.068 52.037 0.052 0.000 0.836 1 A CB 0.000 19.031 19.000 0.051 0.000 0.831 2 S N -0.306 115.446 115.700 0.086 0.000 2.602 2 S HA 0.425 4.895 4.470 0.000 0.000 0.301 2 S C -0.949 173.736 174.600 0.141 0.000 1.091 2 S CA 0.325 58.597 58.200 0.121 0.000 0.895 2 S CB 0.751 64.028 63.200 0.128 0.000 1.090 2 S HN 1.535 nan 8.310 nan 0.000 0.449 3 N N 2.949 121.746 118.700 0.160 0.000 2.280 3 N HA 0.128 4.868 4.740 0.000 0.000 0.192 3 N C -0.096 175.593 175.510 0.299 0.000 1.109 3 N CA -0.150 53.003 53.050 0.173 0.000 0.855 3 N CB -0.108 38.448 38.487 0.116 0.000 0.974 3 N HN 0.412 nan 8.380 nan 0.000 0.482 4 F N 3.409 123.418 119.950 0.097 0.000 2.661 4 F HA 0.316 4.843 4.527 0.000 0.000 0.356 4 F C 0.223 176.093 175.800 0.116 0.000 1.244 4 F CA -1.073 56.960 58.000 0.055 0.000 1.290 4 F CB -1.139 37.781 39.000 -0.134 0.000 1.677 4 F HN 0.011 nan 8.300 nan 0.000 0.649 5 T N 0.673 115.551 114.554 0.539 0.000 2.926 5 T HA 0.544 4.894 4.350 0.000 0.000 0.289 5 T C -0.381 174.673 174.700 0.591 0.000 1.054 5 T CA -1.023 61.301 62.100 0.374 0.000 1.015 5 T CB 1.861 70.882 68.868 0.255 0.000 1.167 5 T HN 0.459 nan 8.240 nan 0.000 0.526 6 Q N 0.617 120.636 119.800 0.365 0.000 2.306 6 Q HA 0.626 4.966 4.340 0.000 0.000 0.241 6 Q C -0.880 175.323 176.000 0.339 0.000 0.948 6 Q CA -0.877 55.130 55.803 0.340 0.000 0.886 6 Q CB 0.510 29.326 28.738 0.130 0.000 1.227 6 Q HN 0.770 nan 8.270 nan 0.000 0.457 7 F N -1.767 118.204 119.950 0.035 0.000 2.686 7 F HA 0.576 5.103 4.527 0.000 0.000 0.311 7 F C -1.370 174.383 175.800 -0.077 0.000 1.128 7 F CA -1.657 56.318 58.000 -0.041 0.000 0.946 7 F CB 0.951 39.893 39.000 -0.098 0.000 1.336 7 F HN 0.455 nan 8.300 nan 0.000 0.457 8 V N 3.652 123.586 119.914 0.033 0.000 2.406 8 V HA 0.341 4.461 4.120 0.000 0.000 0.272 8 V C 0.095 176.156 176.094 -0.054 0.000 1.043 8 V CA -0.211 62.026 62.300 -0.104 0.000 0.915 8 V CB 0.988 32.780 31.823 -0.052 0.000 0.988 8 V HN 1.047 nan 8.190 nan 0.000 0.466 9 L N 6.641 127.719 121.223 -0.242 0.000 2.068 9 L HA 0.317 4.657 4.340 0.000 0.000 0.204 9 L C 0.783 177.592 176.870 -0.102 0.000 1.076 9 L CA 1.714 56.467 54.840 -0.145 0.000 0.753 9 L CB 0.354 42.236 42.059 -0.295 0.000 0.910 9 L HN 0.600 nan 8.230 nan 0.000 0.439 10 V N 1.240 121.049 119.914 -0.176 0.000 2.326 10 V HA 0.278 4.398 4.120 0.000 0.000 0.281 10 V C -0.960 175.079 176.094 -0.092 0.000 1.015 10 V CA -0.933 61.294 62.300 -0.121 0.000 0.823 10 V CB 0.966 32.693 31.823 -0.160 0.000 1.009 10 V HN 0.119 nan 8.190 nan 0.000 0.436 11 D N 4.126 124.496 120.400 -0.050 0.000 2.339 11 D HA 0.189 4.829 4.640 0.000 0.000 0.241 11 D C 0.386 176.668 176.300 -0.030 0.000 1.183 11 D CA 0.030 54.008 54.000 -0.037 0.000 0.859 11 D CB 0.765 41.553 40.800 -0.021 0.000 1.067 11 D HN 0.404 nan 8.370 nan 0.000 0.484 12 N N 2.550 121.229 118.700 -0.034 0.000 2.338 12 N HA 0.232 4.972 4.740 0.000 0.000 0.251 12 N C 0.301 175.800 175.510 -0.019 0.000 1.199 12 N CA 0.027 53.063 53.050 -0.024 0.000 0.879 12 N CB 0.868 39.339 38.487 -0.027 0.000 1.159 12 N HN 0.644 nan 8.380 nan 0.000 0.514 13 G N 0.436 109.225 108.800 -0.018 0.000 2.353 13 G HA2 -0.162 3.798 3.960 0.000 0.000 0.294 13 G HA3 -0.162 3.798 3.960 0.000 0.000 0.294 13 G C 1.088 175.978 174.900 -0.016 0.000 1.077 13 G CA 0.555 45.647 45.100 -0.014 0.000 1.098 13 G HN 0.635 nan 8.290 nan 0.000 0.511 14 G N -0.980 107.809 108.800 -0.019 0.000 2.382 14 G HA2 -0.011 3.949 3.960 0.000 0.000 0.259 14 G HA3 -0.011 3.949 3.960 0.000 0.000 0.259 14 G C 0.937 175.825 174.900 -0.022 0.000 1.009 14 G CA 1.834 46.922 45.100 -0.019 0.000 0.625 14 G HN 2.714 nan 8.290 nan 0.000 0.541 15 T N -3.507 111.034 114.554 -0.021 0.000 2.833 15 T HA 0.675 5.025 4.350 0.000 0.000 0.297 15 T C 1.004 175.690 174.700 -0.024 0.000 1.015 15 T CA 0.687 62.775 62.100 -0.020 0.000 0.963 15 T CB 1.415 70.275 68.868 -0.014 0.000 0.955 15 T HN 2.150 nan 8.240 nan 0.000 0.449 16 G N 2.512 111.294 108.800 -0.029 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 -0.374 174.495 174.900 -0.052 0.000 0.984 16 G CA -0.387 44.694 45.100 -0.032 0.000 0.660 16 G HN 0.814 nan 8.290 nan 0.000 0.525 17 D N 0.181 120.545 120.400 -0.061 0.000 2.425 17 D HA 0.402 5.042 4.640 0.000 0.000 0.247 17 D C 0.590 176.809 176.300 -0.134 0.000 1.147 17 D CA 0.160 54.108 54.000 -0.087 0.000 0.879 17 D CB 1.642 42.399 40.800 -0.071 0.000 1.179 17 D HN 0.114 nan 8.370 nan 0.000 0.456 18 V N 3.094 122.883 119.914 -0.208 0.000 2.334 18 V HA 0.221 4.341 4.120 0.000 0.000 0.267 18 V C 0.707 176.604 176.094 -0.329 0.000 1.040 18 V CA -0.474 61.623 62.300 -0.337 0.000 0.866 18 V CB 0.910 32.340 31.823 -0.655 0.000 1.019 18 V HN 0.610 nan 8.190 nan 0.000 0.468 19 T N 4.069 118.469 114.554 -0.256 0.000 2.867 19 T HA 0.687 5.037 4.350 0.000 0.000 0.282 19 T C -0.744 173.786 174.700 -0.283 0.000 1.000 19 T CA -0.478 61.469 62.100 -0.255 0.000 1.042 19 T CB 1.745 70.522 68.868 -0.151 0.000 0.973 19 T HN 0.313 nan 8.240 nan 0.000 0.465 20 V N 2.852 122.525 119.914 -0.402 0.000 2.680 20 V HA 0.866 4.986 4.120 0.000 0.000 0.309 20 V C -0.062 175.957 176.094 -0.126 0.000 1.052 20 V CA -0.454 61.657 62.300 -0.316 0.000 0.908 20 V CB 1.596 33.107 31.823 -0.520 0.000 1.001 20 V HN 1.338 nan 8.190 nan 0.000 0.431 21 A N 6.603 129.472 122.820 0.082 0.000 2.423 21 A HA 0.973 5.293 4.320 0.000 0.000 0.304 21 A C -2.985 174.664 177.584 0.107 0.000 1.104 21 A CA -2.022 50.115 52.037 0.167 0.000 0.757 21 A CB 1.974 20.988 19.000 0.024 0.000 1.313 21 A HN 0.611 nan 8.150 nan 0.000 0.423 22 P HA 0.065 nan 4.420 nan 0.000 0.262 22 P C 0.493 177.557 177.300 -0.393 0.000 1.182 22 P CA 0.746 63.432 63.100 -0.691 0.000 0.761 22 P CB 0.759 31.694 31.700 -1.274 0.000 0.795 23 S N 0.529 116.059 115.700 -0.283 0.000 2.684 23 S HA 0.251 4.721 4.470 0.000 0.000 0.268 23 S C 0.264 174.823 174.600 -0.068 0.000 1.075 23 S CA -0.198 57.926 58.200 -0.127 0.000 1.184 23 S CB 0.026 63.209 63.200 -0.028 0.000 1.129 23 S HN 0.454 nan 8.310 nan 0.000 0.630 24 N N -0.514 118.164 118.700 -0.037 0.000 3.171 24 N HA 0.385 5.125 4.740 0.000 0.000 0.239 24 N C -2.091 173.548 175.510 0.216 0.000 1.275 24 N CA -0.456 52.640 53.050 0.077 0.000 0.920 24 N CB 1.177 39.711 38.487 0.078 0.000 1.554 24 N HN 0.027 nan 8.380 nan 0.000 0.504 25 F N 0.892 120.896 119.950 0.089 0.000 2.936 25 F HA 0.523 5.050 4.527 0.000 0.000 0.334 25 F C 0.190 176.011 175.800 0.035 0.000 1.170 25 F CA -0.306 57.748 58.000 0.090 0.000 1.104 25 F CB -0.130 38.969 39.000 0.165 0.000 1.216 25 F HN 0.569 nan 8.300 nan 0.000 0.518 26 A N 1.145 124.102 122.820 0.227 0.000 2.540 26 A HA 0.235 4.555 4.320 0.000 0.000 0.239 26 A C 0.979 178.618 177.584 0.092 0.000 1.061 26 A CA 0.636 52.735 52.037 0.104 0.000 0.758 26 A CB -0.215 18.831 19.000 0.076 0.000 0.991 26 A HN 0.491 nan 8.150 nan 0.000 0.502 27 N N 0.738 119.453 118.700 0.025 0.000 2.747 27 N HA -0.218 4.522 4.740 0.000 0.000 0.249 27 N C 0.889 176.418 175.510 0.031 0.000 1.107 27 N CA 1.923 54.982 53.050 0.015 0.000 0.707 27 N CB -1.483 37.024 38.487 0.033 0.000 1.054 27 N HN 2.105 nan 8.380 nan 0.000 0.555 28 G N -1.749 107.052 108.800 0.002 0.000 2.168 28 G HA2 -0.331 3.629 3.960 0.000 0.000 0.257 28 G HA3 -0.331 3.629 3.960 0.000 0.000 0.257 28 G C 0.018 175.087 174.900 0.282 0.000 0.997 28 G CA 0.524 45.661 45.100 0.063 0.000 0.708 28 G HN 0.485 nan 8.290 nan 0.000 0.520 29 V N 0.998 121.088 119.914 0.293 0.000 2.313 29 V HA 0.714 4.834 4.120 0.000 0.000 0.278 29 V C 0.785 176.953 176.094 0.124 0.000 1.017 29 V CA -0.494 61.921 62.300 0.193 0.000 0.823 29 V CB 1.150 33.052 31.823 0.131 0.000 1.010 29 V HN 0.976 nan 8.190 nan 0.000 0.443 30 A N 4.558 127.267 122.820 -0.186 0.000 2.450 30 A HA 0.521 4.841 4.320 0.000 0.000 0.255 30 A C 0.136 177.551 177.584 -0.282 0.000 1.096 30 A CA -0.007 51.580 52.037 -0.750 0.000 0.778 30 A CB 0.296 18.416 19.000 -1.466 0.000 1.031 30 A HN 0.836 nan 8.150 nan 0.000 0.494 31 E N 2.639 122.740 120.200 -0.165 0.000 2.266 31 E HA 0.470 4.820 4.350 0.000 0.000 0.268 31 E C -1.576 175.070 176.600 0.077 0.000 0.879 31 E CA -0.544 55.911 56.400 0.091 0.000 0.762 31 E CB 1.252 31.020 29.700 0.113 0.000 1.199 31 E HN 0.765 nan 8.360 nan 0.000 0.422 32 W N 4.847 126.247 121.300 0.167 0.000 2.936 32 W HA 0.530 5.190 4.660 0.000 0.000 0.338 32 W C -0.301 176.246 176.519 0.046 0.000 1.121 32 W CA -0.769 56.644 57.345 0.113 0.000 1.209 32 W CB 1.763 31.295 29.460 0.121 0.000 1.420 32 W HN 0.476 nan 8.180 nan 0.000 0.516 33 I N -0.459 120.244 120.570 0.222 0.000 2.894 33 I HA 0.538 4.708 4.170 0.000 0.000 0.302 33 I C 0.094 176.254 176.117 0.071 0.000 1.188 33 I CA -0.834 60.546 61.300 0.134 0.000 1.014 33 I CB 1.879 39.937 38.000 0.097 0.000 1.242 33 I HN 0.212 nan 8.210 nan 0.000 0.430 34 S N 2.085 117.827 115.700 0.070 0.000 2.614 34 S HA 0.229 4.699 4.470 0.000 0.000 0.265 34 S C 0.494 175.108 174.600 0.023 0.000 1.303 34 S CA -0.473 57.739 58.200 0.020 0.000 1.000 34 S CB 1.357 64.601 63.200 0.073 0.000 0.935 34 S HN 0.755 nan 8.310 nan 0.000 0.551 35 S N 1.748 117.445 115.700 -0.004 0.000 4.117 35 S HA 0.228 4.698 4.470 0.000 0.000 0.191 35 S C -0.433 174.171 174.600 0.008 0.000 1.308 35 S CA -0.443 57.755 58.200 -0.003 0.000 0.906 35 S CB -1.994 61.195 63.200 -0.018 0.000 1.565 35 S HN 0.712 nan 8.310 nan 0.000 0.439 36 N N -0.084 118.627 118.700 0.019 0.000 3.102 36 N HA 0.421 5.161 4.740 0.000 0.000 0.299 36 N C -1.065 174.450 175.510 0.009 0.000 1.482 36 N CA -0.868 52.192 53.050 0.016 0.000 0.785 36 N CB 1.190 39.695 38.487 0.029 0.000 1.680 36 N HN 0.324 nan 8.380 nan 0.000 0.594 37 S N -0.357 115.344 115.700 0.001 0.000 2.576 37 S HA 0.191 4.661 4.470 0.000 0.000 0.276 37 S C 1.050 175.651 174.600 0.002 0.000 1.339 37 S CA -0.219 57.980 58.200 -0.001 0.000 1.039 37 S CB 1.256 64.452 63.200 -0.007 0.000 0.902 37 S HN 0.577 nan 8.310 nan 0.000 0.516 38 R N 1.702 122.206 120.500 0.006 0.000 2.200 38 R HA -0.093 4.247 4.340 0.000 0.000 0.234 38 R C 2.318 178.621 176.300 0.004 0.000 1.127 38 R CA 1.776 57.883 56.100 0.012 0.000 0.989 38 R CB -0.663 29.647 30.300 0.017 0.000 0.869 38 R HN 0.891 nan 8.270 nan 0.000 0.459 39 S N -1.416 114.280 115.700 -0.005 0.000 2.527 39 S HA -0.012 4.458 4.470 0.000 0.000 0.222 39 S C 1.323 175.897 174.600 -0.042 0.000 0.985 39 S CA 0.307 58.498 58.200 -0.015 0.000 0.921 39 S CB 0.259 63.451 63.200 -0.014 0.000 0.772 39 S HN 0.397 nan 8.310 nan 0.000 0.529 40 Q N 0.197 119.969 119.800 -0.046 0.000 2.149 40 Q HA 0.483 4.823 4.340 0.000 0.000 0.221 40 Q C 0.201 176.154 176.000 -0.079 0.000 0.807 40 Q CA -0.119 55.636 55.803 -0.081 0.000 1.000 40 Q CB 1.223 29.922 28.738 -0.066 0.000 1.157 40 Q HN 0.634 nan 8.270 nan 0.000 0.487 41 A N 0.316 123.116 122.820 -0.033 0.000 2.351 41 A HA 0.372 4.692 4.320 0.000 0.000 0.257 41 A C -0.938 176.648 177.584 0.003 0.000 1.087 41 A CA -0.171 51.882 52.037 0.026 0.000 0.798 41 A CB 0.201 19.232 19.000 0.052 0.000 1.033 41 A HN 0.191 nan 8.150 nan 0.000 0.488 42 Y N 0.715 120.990 120.300 -0.042 0.000 2.309 42 Y HA 0.399 4.949 4.550 0.000 0.000 0.327 42 Y C 0.798 176.696 175.900 -0.004 0.000 1.172 42 Y CA 0.751 58.825 58.100 -0.043 0.000 1.280 42 Y CB 1.024 39.446 38.460 -0.062 0.000 1.234 42 Y HN 0.595 nan 8.280 nan 0.000 0.512 43 K N 2.315 122.808 120.400 0.155 0.000 2.378 43 K HA 0.727 5.047 4.320 0.000 0.000 0.252 43 K C -2.048 174.660 176.600 0.181 0.000 0.931 43 K CA -0.677 55.706 56.287 0.159 0.000 0.794 43 K CB 1.794 34.368 32.500 0.125 0.000 1.181 43 K HN 0.476 nan 8.250 nan 0.000 0.425 44 V N 2.628 122.691 119.914 0.248 0.000 2.623 44 V HA 0.397 4.517 4.120 0.000 0.000 0.304 44 V C -0.492 175.856 176.094 0.424 0.000 1.054 44 V CA -0.740 61.722 62.300 0.269 0.000 0.882 44 V CB 1.841 33.777 31.823 0.189 0.000 1.002 44 V HN 0.998 nan 8.190 nan 0.000 0.424 45 T N 0.749 115.496 114.554 0.321 0.000 2.906 45 T HA 0.786 5.136 4.350 0.000 0.000 0.295 45 T C -0.841 174.026 174.700 0.279 0.000 1.061 45 T CA -0.748 61.547 62.100 0.324 0.000 1.000 45 T CB 1.848 70.841 68.868 0.208 0.000 1.103 45 T HN 0.887 nan 8.240 nan 0.000 0.486 46 C N 2.243 121.703 119.300 0.267 0.000 2.985 46 C HA 0.938 5.398 4.460 0.000 0.000 0.314 46 C C -1.078 173.991 174.990 0.131 0.000 1.215 46 C CA 0.246 59.388 59.018 0.207 0.000 1.414 46 C CB 0.827 28.729 27.740 0.269 0.000 1.842 46 C HN 1.597 nan 8.230 nan 0.000 0.477 47 S N 3.305 119.081 115.700 0.127 0.000 2.543 47 S HA 0.786 5.256 4.470 0.000 0.000 0.274 47 S C -1.547 173.056 174.600 0.005 0.000 1.149 47 S CA -0.551 57.696 58.200 0.078 0.000 0.866 47 S CB 0.987 64.231 63.200 0.074 0.000 1.111 47 S HN 1.402 nan 8.310 nan 0.000 0.457 48 V N 1.955 121.813 119.914 -0.092 0.000 2.680 48 V HA 0.904 5.024 4.120 0.000 0.000 0.309 48 V C -0.098 175.886 176.094 -0.184 0.000 1.052 48 V CA -0.881 61.238 62.300 -0.302 0.000 0.908 48 V CB 1.546 33.065 31.823 -0.508 0.000 1.001 48 V HN 1.231 nan 8.190 nan 0.000 0.431 49 R N 2.417 122.803 120.500 -0.190 0.000 2.707 49 R HA 0.552 4.892 4.340 0.000 0.000 0.272 49 R C -1.218 175.013 176.300 -0.116 0.000 1.011 49 R CA -0.877 55.153 56.100 -0.116 0.000 0.893 49 R CB 2.059 32.319 30.300 -0.067 0.000 1.233 49 R HN 0.586 nan 8.270 nan 0.000 0.464 50 Q N 1.947 121.694 119.800 -0.088 0.000 3.027 50 Q HA 0.079 4.419 4.340 0.000 0.000 0.260 50 Q C 0.861 176.829 176.000 -0.053 0.000 1.379 50 Q CA 0.362 56.119 55.803 -0.076 0.000 1.038 50 Q CB 0.468 29.166 28.738 -0.068 0.000 1.578 50 Q HN 0.805 nan 8.270 nan 0.000 0.571 51 S N 0.726 116.397 115.700 -0.048 0.000 2.381 51 S HA -0.214 4.256 4.470 0.000 0.000 0.230 51 S C 1.052 175.641 174.600 -0.019 0.000 1.052 51 S CA 1.387 59.571 58.200 -0.027 0.000 1.068 51 S CB -0.301 62.889 63.200 -0.016 0.000 0.918 51 S HN 0.563 nan 8.310 nan 0.000 0.448 52 S N -1.037 114.652 115.700 -0.019 0.000 2.841 52 S HA 0.794 5.264 4.470 0.000 0.000 0.318 52 S C 0.992 175.579 174.600 -0.020 0.000 1.127 52 S CA -0.165 58.029 58.200 -0.011 0.000 0.883 52 S CB 0.985 64.187 63.200 0.003 0.000 1.271 52 S HN 0.717 nan 8.310 nan 0.000 0.567 53 A N 0.084 122.898 122.820 -0.010 0.000 2.014 53 A HA 0.135 4.455 4.320 0.000 0.000 0.218 53 A C 1.733 179.297 177.584 -0.034 0.000 1.163 53 A CA 1.002 53.029 52.037 -0.016 0.000 0.652 53 A CB -0.578 18.423 19.000 0.002 0.000 0.808 53 A HN 0.801 nan 8.150 nan 0.000 0.449 54 Q N -0.532 119.256 119.800 -0.019 0.000 2.155 54 Q HA 0.164 4.504 4.340 0.000 0.000 0.220 54 Q C -1.203 174.749 176.000 -0.080 0.000 0.819 54 Q CA -0.107 55.666 55.803 -0.050 0.000 1.032 54 Q CB 0.268 29.058 28.738 0.087 0.000 1.151 54 Q HN 0.888 nan 8.270 nan 0.000 0.487 55 N N -0.947 117.717 118.700 -0.061 0.000 2.859 55 N HA 0.364 5.104 4.740 0.000 0.000 0.250 55 N C -1.416 174.065 175.510 -0.049 0.000 1.341 55 N CA -0.870 52.151 53.050 -0.049 0.000 0.881 55 N CB 1.027 39.517 38.487 0.005 0.000 1.516 55 N HN -0.151 nan 8.380 nan 0.000 0.503 56 R N -0.384 120.090 120.500 -0.043 0.000 2.732 56 R HA 0.603 4.943 4.340 0.000 0.000 0.278 56 R C -0.899 175.375 176.300 -0.043 0.000 0.976 56 R CA -1.006 55.048 56.100 -0.076 0.000 0.963 56 R CB 1.704 31.928 30.300 -0.127 0.000 1.150 56 R HN 0.685 nan 8.270 nan 0.000 0.478 57 K N 1.751 122.096 120.400 -0.092 0.000 2.426 57 K HA 0.301 4.621 4.320 0.000 0.000 0.254 57 K C -1.655 174.899 176.600 -0.078 0.000 0.936 57 K CA -0.509 55.765 56.287 -0.021 0.000 0.801 57 K CB 0.983 33.481 32.500 -0.003 0.000 1.139 57 K HN 0.441 nan 8.250 nan 0.000 0.424 58 Y N 1.673 121.979 120.300 0.010 0.000 2.330 58 Y HA 0.304 4.855 4.550 0.000 0.000 0.336 58 Y C -0.060 175.852 175.900 0.020 0.000 1.036 58 Y CA -0.258 57.850 58.100 0.013 0.000 1.125 58 Y CB 2.320 40.784 38.460 0.005 0.000 1.194 58 Y HN 0.445 nan 8.280 nan 0.000 0.469 59 T N 5.798 120.451 114.554 0.165 0.000 2.833 59 T HA 0.565 4.915 4.350 0.000 0.000 0.297 59 T C -0.534 174.243 174.700 0.129 0.000 1.015 59 T CA -0.444 61.728 62.100 0.119 0.000 0.963 59 T CB 0.105 69.021 68.868 0.081 0.000 0.955 59 T HN 0.341 nan 8.240 nan 0.000 0.449 60 I N 2.922 123.559 120.570 0.113 0.000 2.530 60 I HA 0.559 4.729 4.170 0.000 0.000 0.297 60 I C -0.019 176.158 176.117 0.101 0.000 1.011 60 I CA -0.747 60.615 61.300 0.104 0.000 1.107 60 I CB 1.918 39.958 38.000 0.066 0.000 1.285 60 I HN 0.264 nan 8.210 nan 0.000 0.436 61 K N 5.013 125.485 120.400 0.119 0.000 2.464 61 K HA 0.805 5.125 4.320 0.000 0.000 0.253 61 K C -1.966 174.714 176.600 0.134 0.000 0.933 61 K CA -0.555 55.809 56.287 0.128 0.000 0.801 61 K CB 2.448 35.033 32.500 0.142 0.000 1.271 61 K HN 0.408 nan 8.250 nan 0.000 0.430 62 V N 2.821 122.810 119.914 0.126 0.000 2.686 62 V HA 0.367 4.487 4.120 0.000 0.000 0.306 62 V C -1.153 174.994 176.094 0.087 0.000 1.065 62 V CA -0.832 61.536 62.300 0.113 0.000 0.894 62 V CB 1.953 33.833 31.823 0.095 0.000 1.004 62 V HN 0.816 nan 8.190 nan 0.000 0.424 63 E N 2.707 122.938 120.200 0.051 0.000 2.185 63 E HA 0.561 4.911 4.350 0.000 0.000 0.261 63 E C -1.446 175.065 176.600 -0.149 0.000 0.879 63 E CA -0.520 55.824 56.400 -0.093 0.000 0.756 63 E CB 2.551 32.200 29.700 -0.086 0.000 1.152 63 E HN 0.439 nan 8.360 nan 0.000 0.416 64 V N 5.863 125.646 119.914 -0.219 0.000 2.347 64 V HA 0.331 4.451 4.120 0.000 0.000 0.280 64 V C -2.082 173.739 176.094 -0.456 0.000 1.021 64 V CA -1.705 60.400 62.300 -0.326 0.000 0.847 64 V CB 1.096 32.876 31.823 -0.072 0.000 0.990 64 V HN 0.551 nan 8.190 nan 0.000 0.444 65 P HA 0.395 nan 4.420 nan 0.000 0.287 65 P C -1.179 175.730 177.300 -0.652 0.000 1.270 65 P CA -0.983 61.765 63.100 -0.587 0.000 0.844 65 P CB 1.633 33.023 31.700 -0.516 0.000 1.068 66 K N 2.889 122.805 120.400 -0.806 0.000 2.419 66 K HA 0.273 4.593 4.320 0.000 0.000 0.244 66 K C -0.486 175.764 176.600 -0.584 0.000 1.045 66 K CA -0.953 54.769 56.287 -0.941 0.000 1.004 66 K CB -0.843 30.447 32.500 -2.017 0.000 1.376 66 K HN 0.325 nan 8.250 nan 0.000 0.460 67 V N 1.536 121.226 119.914 -0.373 0.000 2.763 67 V HA 0.737 4.857 4.120 0.000 0.000 0.306 67 V C 0.145 176.127 176.094 -0.187 0.000 1.059 67 V CA -0.017 62.140 62.300 -0.238 0.000 1.138 67 V CB 0.440 32.169 31.823 -0.156 0.000 0.940 67 V HN 0.756 nan 8.190 nan 0.000 0.489 68 A N 3.324 126.060 122.820 -0.139 0.000 2.602 68 A HA 0.820 5.140 4.320 0.000 0.000 0.290 68 A C -0.313 177.233 177.584 -0.063 0.000 1.114 68 A CA -0.559 51.421 52.037 -0.095 0.000 0.683 68 A CB 1.689 20.632 19.000 -0.095 0.000 1.281 68 A HN 0.956 nan 8.150 nan 0.000 0.416 69 T N 1.617 116.145 114.554 -0.042 0.000 2.809 69 T HA 0.539 4.889 4.350 0.000 0.000 0.296 69 T C -0.330 174.358 174.700 -0.020 0.000 1.015 69 T CA -0.138 61.945 62.100 -0.029 0.000 0.954 69 T CB 0.982 69.837 68.868 -0.023 0.000 0.950 69 T HN 0.706 nan 8.240 nan 0.000 0.450 70 Q N 2.195 121.985 119.800 -0.017 0.000 2.266 70 Q HA 0.524 4.864 4.340 0.000 0.000 0.261 70 Q C -0.963 175.034 176.000 -0.005 0.000 0.985 70 Q CA -0.587 55.211 55.803 -0.008 0.000 0.873 70 Q CB 1.215 29.949 28.738 -0.006 0.000 1.306 70 Q HN 0.451 nan 8.270 nan 0.000 0.447 71 T N 3.408 117.962 114.554 -0.001 0.000 2.853 71 T HA 0.381 4.731 4.350 0.000 0.000 0.317 71 T C -0.996 173.705 174.700 0.002 0.000 1.059 71 T CA -0.442 61.657 62.100 -0.000 0.000 0.954 71 T CB 0.385 69.254 68.868 0.001 0.000 0.994 71 T HN 0.407 nan 8.240 nan 0.000 0.479 72 V N 2.203 122.118 119.914 0.002 0.000 2.370 72 V HA 0.656 4.776 4.120 0.000 0.000 0.283 72 V C 1.206 177.301 176.094 0.003 0.000 1.023 72 V CA -0.650 61.652 62.300 0.003 0.000 0.857 72 V CB 0.803 32.628 31.823 0.004 0.000 0.985 72 V HN 1.053 nan 8.190 nan 0.000 0.443 73 G N 3.504 112.306 108.800 0.003 0.000 2.221 73 G HA2 0.060 4.020 3.960 0.000 0.000 0.265 73 G HA3 0.060 4.020 3.960 0.000 0.000 0.265 73 G C 1.108 176.010 174.900 0.002 0.000 1.041 73 G CA 0.480 45.582 45.100 0.003 0.000 0.807 73 G HN 2.349 nan 8.290 nan 0.000 0.502 74 G N -3.271 105.530 108.800 0.002 0.000 2.162 74 G HA2 0.009 3.969 3.960 0.000 0.000 0.260 74 G HA3 0.009 3.969 3.960 0.000 0.000 0.260 74 G C 0.322 175.222 174.900 0.000 0.000 0.976 74 G CA 0.701 45.802 45.100 0.001 0.000 0.655 74 G HN 1.766 nan 8.290 nan 0.000 0.533 75 V N 0.163 120.077 119.914 0.000 0.000 2.604 75 V HA 0.531 4.651 4.120 0.000 0.000 0.305 75 V C 0.174 176.267 176.094 -0.002 0.000 1.043 75 V CA -1.131 61.169 62.300 -0.001 0.000 0.888 75 V CB 1.950 33.773 31.823 -0.001 0.000 0.995 75 V HN 0.332 nan 8.190 nan 0.000 0.429 76 E N 3.969 124.167 120.200 -0.003 0.000 2.259 76 E HA 0.605 4.955 4.350 0.000 0.000 0.281 76 E C -1.228 175.368 176.600 -0.007 0.000 1.027 76 E CA -0.284 56.112 56.400 -0.005 0.000 0.838 76 E CB 1.452 31.148 29.700 -0.006 0.000 1.066 76 E HN 0.445 nan 8.360 nan 0.000 0.401 77 L N 4.584 125.802 121.223 -0.009 0.000 2.401 77 L HA 0.455 4.795 4.340 0.000 0.000 0.266 77 L C -2.369 174.491 176.870 -0.016 0.000 0.991 77 L CA -2.471 52.363 54.840 -0.010 0.000 0.818 77 L CB 2.206 44.260 42.059 -0.007 0.000 1.321 77 L HN 0.367 nan 8.230 nan 0.000 0.413 78 P HA 0.210 nan 4.420 nan 0.000 0.282 78 P C -0.830 176.451 177.300 -0.033 0.000 1.274 78 P CA -0.137 62.947 63.100 -0.028 0.000 0.770 78 P CB 1.334 33.019 31.700 -0.024 0.000 0.867 79 V N 0.577 120.464 119.914 -0.045 0.000 3.084 79 V HA 0.989 5.109 4.120 0.000 0.000 0.311 79 V C -1.067 174.973 176.094 -0.089 0.000 1.311 79 V CA -1.608 60.662 62.300 -0.051 0.000 1.062 79 V CB 1.478 33.280 31.823 -0.034 0.000 1.113 79 V HN 0.509 nan 8.190 nan 0.000 0.468 80 A N -0.549 122.212 122.820 -0.098 0.000 2.319 80 A HA 0.885 5.205 4.320 0.000 0.000 0.310 80 A C 0.870 178.363 177.584 -0.152 0.000 1.152 80 A CA -0.089 51.844 52.037 -0.172 0.000 0.783 80 A CB 1.289 20.182 19.000 -0.178 0.000 1.184 80 A HN 2.095 nan 8.150 nan 0.000 0.474 81 A N 2.988 125.663 122.820 -0.241 0.000 1.908 81 A HA 0.206 4.526 4.320 0.000 0.000 0.218 81 A C 0.854 178.453 177.584 0.025 0.000 1.181 81 A CA 1.768 53.724 52.037 -0.137 0.000 0.627 81 A CB -0.376 18.497 19.000 -0.210 0.000 0.818 81 A HN 1.502 nan 8.150 nan 0.000 0.445 82 W N -3.921 117.359 121.300 -0.034 0.000 2.926 82 W HA 0.720 5.380 4.660 0.000 0.000 0.361 82 W C -1.112 175.353 176.519 -0.089 0.000 1.195 82 W CA -1.148 56.182 57.345 -0.025 0.000 1.177 82 W CB 0.448 29.904 29.460 -0.006 0.000 1.453 82 W HN -0.090 nan 8.180 nan 0.000 0.571 83 R N 0.916 121.614 120.500 0.331 0.000 2.725 83 R HA 0.521 4.861 4.340 0.000 0.000 0.277 83 R C -0.886 175.373 176.300 -0.068 0.000 0.987 83 R CA -0.740 55.324 56.100 -0.060 0.000 0.901 83 R CB 2.629 32.663 30.300 -0.444 0.000 1.207 83 R HN 0.419 nan 8.270 nan 0.000 0.463 84 S N 1.742 117.355 115.700 -0.145 0.000 2.462 84 S HA 0.503 4.973 4.470 0.000 0.000 0.294 84 S C -1.402 173.022 174.600 -0.294 0.000 1.144 84 S CA -0.444 57.725 58.200 -0.051 0.000 1.088 84 S CB 0.419 63.684 63.200 0.107 0.000 1.009 84 S HN 0.401 nan 8.310 nan 0.000 0.484 85 Y N 3.732 124.081 120.300 0.081 0.000 2.341 85 Y HA 0.587 5.137 4.550 0.000 0.000 0.338 85 Y C -0.249 175.685 175.900 0.056 0.000 0.965 85 Y CA -1.024 57.115 58.100 0.065 0.000 1.108 85 Y CB 1.414 39.908 38.460 0.056 0.000 1.180 85 Y HN 0.518 nan 8.280 nan 0.000 0.458 86 L N 4.244 125.576 121.223 0.181 0.000 2.305 86 L HA 0.568 4.908 4.340 0.000 0.000 0.284 86 L C -1.437 175.508 176.870 0.124 0.000 1.013 86 L CA -0.601 54.315 54.840 0.126 0.000 0.819 86 L CB 1.060 43.173 42.059 0.089 0.000 1.227 86 L HN 0.640 nan 8.230 nan 0.000 0.417 87 N N 6.068 124.829 118.700 0.102 0.000 2.399 87 N HA 0.747 5.487 4.740 0.000 0.000 0.284 87 N C -1.045 174.505 175.510 0.066 0.000 1.025 87 N CA -0.546 52.556 53.050 0.087 0.000 0.885 87 N CB 1.593 40.126 38.487 0.078 0.000 1.339 87 N HN 0.730 nan 8.380 nan 0.000 0.487 88 M N -0.352 119.286 119.600 0.064 0.000 2.518 88 M HA 0.605 5.085 4.480 0.000 0.000 0.300 88 M C -1.581 174.756 176.300 0.062 0.000 1.175 88 M CA -0.592 54.740 55.300 0.053 0.000 0.890 88 M CB 2.513 35.136 32.600 0.039 0.000 1.710 88 M HN 0.192 nan 8.290 nan 0.000 0.453 89 E N 2.576 122.810 120.200 0.057 0.000 2.234 89 E HA 0.597 4.947 4.350 0.000 0.000 0.266 89 E C -1.943 174.699 176.600 0.070 0.000 0.877 89 E CA -0.933 55.508 56.400 0.069 0.000 0.758 89 E CB 3.236 32.969 29.700 0.056 0.000 1.170 89 E HN 0.672 nan 8.360 nan 0.000 0.415 90 L N 2.338 123.624 121.223 0.105 0.000 2.343 90 L HA 0.384 4.724 4.340 0.000 0.000 0.278 90 L C -1.017 175.937 176.870 0.139 0.000 0.996 90 L CA -0.094 54.806 54.840 0.101 0.000 0.831 90 L CB 1.838 43.941 42.059 0.073 0.000 1.232 90 L HN 0.355 nan 8.230 nan 0.000 0.413 91 T N 6.790 121.399 114.554 0.092 0.000 2.743 91 T HA 0.613 4.963 4.350 0.000 0.000 0.292 91 T C -0.096 174.654 174.700 0.084 0.000 0.972 91 T CA 0.003 62.154 62.100 0.084 0.000 0.967 91 T CB 0.312 69.213 68.868 0.055 0.000 0.926 91 T HN 0.412 nan 8.240 nan 0.000 0.459 92 I N 6.179 126.808 120.570 0.098 0.000 2.406 92 I HA 0.360 4.530 4.170 0.000 0.000 0.290 92 I C -2.145 174.006 176.117 0.057 0.000 0.999 92 I CA -2.861 58.491 61.300 0.087 0.000 1.124 92 I CB 2.311 40.385 38.000 0.123 0.000 1.289 92 I HN 0.323 nan 8.210 nan 0.000 0.441 93 P HA 0.098 nan 4.420 nan 0.000 0.271 93 P C 0.918 178.189 177.300 -0.049 0.000 1.218 93 P CA -0.121 63.013 63.100 0.057 0.000 0.780 93 P CB 0.845 32.662 31.700 0.195 0.000 0.901 94 I N -2.361 118.048 120.570 -0.269 0.000 2.756 94 I HA -0.138 4.032 4.170 0.000 0.000 0.262 94 I C 1.028 176.894 176.117 -0.418 0.000 1.225 94 I CA 1.310 62.377 61.300 -0.388 0.000 1.472 94 I CB -0.970 36.710 38.000 -0.534 0.000 1.094 94 I HN -0.008 nan 8.210 nan 0.000 0.454 95 F N 2.304 122.263 119.950 0.016 0.000 2.811 95 F HA 0.405 4.932 4.527 0.000 0.000 0.301 95 F C 1.724 177.533 175.800 0.015 0.000 1.151 95 F CA -0.182 57.826 58.000 0.014 0.000 1.412 95 F CB -0.641 38.365 39.000 0.011 0.000 1.113 95 F HN 0.015 nan 8.300 nan 0.000 0.579 96 A N 1.006 123.899 122.820 0.122 0.000 2.409 96 A HA 0.432 4.752 4.320 0.000 0.000 0.267 96 A C 0.790 178.409 177.584 0.060 0.000 1.127 96 A CA -0.151 51.940 52.037 0.089 0.000 0.795 96 A CB -0.287 18.754 19.000 0.068 0.000 1.061 96 A HN 0.295 nan 8.150 nan 0.000 0.502 97 T N 0.727 115.314 114.554 0.056 0.000 2.771 97 T HA 0.178 4.528 4.350 0.000 0.000 0.290 97 T C 1.001 175.719 174.700 0.029 0.000 1.005 97 T CA -0.200 61.924 62.100 0.041 0.000 0.944 97 T CB 0.294 69.185 68.868 0.038 0.000 1.147 97 T HN 0.477 nan 8.240 nan 0.000 0.534 98 N N 0.652 119.366 118.700 0.022 0.000 2.188 98 N HA -0.083 4.657 4.740 0.000 0.000 0.184 98 N C 2.253 177.768 175.510 0.009 0.000 1.018 98 N CA 1.579 54.638 53.050 0.015 0.000 0.858 98 N CB -0.706 37.788 38.487 0.013 0.000 0.989 98 N HN 0.785 nan 8.380 nan 0.000 0.426 99 S N 0.223 115.929 115.700 0.011 0.000 2.383 99 S HA -0.065 4.405 4.470 0.000 0.000 0.227 99 S C 1.382 175.986 174.600 0.007 0.000 1.026 99 S CA 0.902 59.105 58.200 0.006 0.000 0.981 99 S CB -0.243 62.962 63.200 0.008 0.000 0.818 99 S HN 0.125 nan 8.310 nan 0.000 0.472 100 D N 1.280 121.689 120.400 0.015 0.000 2.144 100 D HA -0.029 4.611 4.640 0.000 0.000 0.199 100 D C 1.955 178.261 176.300 0.009 0.000 0.984 100 D CA 1.023 55.034 54.000 0.018 0.000 0.834 100 D CB -0.610 40.211 40.800 0.035 0.000 0.955 100 D HN 0.452 nan 8.370 nan 0.000 0.465 101 C N 0.706 120.010 119.300 0.006 0.000 2.450 101 C HA -0.010 4.450 4.460 0.000 0.000 0.279 101 C C 2.481 177.453 174.990 -0.029 0.000 1.335 101 C CA 0.113 59.125 59.018 -0.010 0.000 1.749 101 C CB -0.647 27.090 27.740 -0.005 0.000 1.963 101 C HN 0.395 nan 8.230 nan 0.000 0.501 102 E N 0.434 120.621 120.200 -0.022 0.000 2.150 102 E HA -0.182 4.168 4.350 0.000 0.000 0.193 102 E C 1.941 178.523 176.600 -0.029 0.000 0.985 102 E CA 0.720 57.102 56.400 -0.030 0.000 0.814 102 E CB -0.165 29.522 29.700 -0.021 0.000 0.752 102 E HN 0.398 nan 8.360 nan 0.000 0.466 103 L N 0.968 122.180 121.223 -0.020 0.000 2.046 103 L HA -0.171 4.169 4.340 0.000 0.000 0.208 103 L C 2.029 178.885 176.870 -0.023 0.000 1.077 103 L CA 1.505 56.335 54.840 -0.017 0.000 0.747 103 L CB -0.355 41.700 42.059 -0.007 0.000 0.896 103 L HN 0.152 nan 8.230 nan 0.000 0.432 104 I N -1.955 118.599 120.570 -0.028 0.000 2.179 104 I HA -0.290 3.880 4.170 0.000 0.000 0.242 104 I C 2.314 178.399 176.117 -0.053 0.000 1.088 104 I CA 1.030 62.308 61.300 -0.036 0.000 1.357 104 I CB -0.428 37.547 38.000 -0.042 0.000 1.051 104 I HN 0.018 nan 8.210 nan 0.000 0.409 105 V N 0.879 120.753 119.914 -0.067 0.000 2.343 105 V HA -0.293 3.827 4.120 0.000 0.000 0.247 105 V C 2.422 178.480 176.094 -0.060 0.000 1.051 105 V CA 1.869 64.122 62.300 -0.079 0.000 1.036 105 V CB -0.707 31.063 31.823 -0.089 0.000 0.654 105 V HN 0.379 nan 8.190 nan 0.000 0.451 106 K N 0.117 120.489 120.400 -0.046 0.000 2.097 106 K HA -0.088 4.232 4.320 0.000 0.000 0.206 106 K C 2.309 178.890 176.600 -0.033 0.000 1.049 106 K CA 1.393 57.658 56.287 -0.037 0.000 0.933 106 K CB -0.421 32.062 32.500 -0.028 0.000 0.717 106 K HN 0.476 nan 8.250 nan 0.000 0.442 107 A N 1.057 123.858 122.820 -0.030 0.000 1.902 107 A HA -0.171 4.149 4.320 0.000 0.000 0.217 107 A C 2.101 179.668 177.584 -0.028 0.000 1.181 107 A CA 1.493 53.516 52.037 -0.025 0.000 0.623 107 A CB -0.430 18.558 19.000 -0.021 0.000 0.818 107 A HN 0.191 nan 8.150 nan 0.000 0.443 108 M N -1.129 118.449 119.600 -0.037 0.000 2.175 108 M HA -0.202 4.278 4.480 0.000 0.000 0.264 108 M C 2.411 178.689 176.300 -0.038 0.000 1.063 108 M CA 1.529 56.806 55.300 -0.039 0.000 1.119 108 M CB -0.337 32.230 32.600 -0.054 0.000 1.377 108 M HN 0.506 nan 8.290 nan 0.000 0.415 109 Q N -0.414 119.361 119.800 -0.042 0.000 2.079 109 Q HA -0.077 4.263 4.340 0.000 0.000 0.200 109 Q C 2.202 178.185 176.000 -0.028 0.000 0.974 109 Q CA 1.393 57.173 55.803 -0.038 0.000 0.840 109 Q CB -0.302 28.410 28.738 -0.042 0.000 0.898 109 Q HN 0.658 nan 8.270 nan 0.000 0.430 110 G N 0.958 109.742 108.800 -0.026 0.000 2.408 110 G HA2 -0.244 3.716 3.960 0.000 0.000 0.217 110 G HA3 -0.244 3.716 3.960 0.000 0.000 0.217 110 G C 1.383 176.272 174.900 -0.019 0.000 1.150 110 G CA 0.473 45.561 45.100 -0.021 0.000 0.776 110 G HN 0.249 nan 8.290 nan 0.000 0.542 111 L N 0.194 121.406 121.223 -0.019 0.000 2.043 111 L HA 0.024 4.364 4.340 0.000 0.000 0.212 111 L C 2.170 179.032 176.870 -0.013 0.000 1.075 111 L CA 1.593 56.423 54.840 -0.015 0.000 0.752 111 L CB -0.123 41.927 42.059 -0.014 0.000 0.891 111 L HN 0.215 nan 8.230 nan 0.000 0.432 112 L N -1.089 120.126 121.223 -0.014 0.000 2.667 112 L HA 0.152 4.492 4.340 0.000 0.000 0.232 112 L C 0.802 177.666 176.870 -0.011 0.000 1.138 112 L CA -0.300 54.534 54.840 -0.011 0.000 0.921 112 L CB -0.408 41.645 42.059 -0.010 0.000 1.180 112 L HN 0.047 nan 8.230 nan 0.000 0.487 113 K N 1.269 121.661 120.400 -0.014 0.000 2.485 113 K HA -0.027 4.293 4.320 0.000 0.000 0.277 113 K C -0.095 176.499 176.600 -0.011 0.000 0.990 113 K CA -0.237 56.042 56.287 -0.013 0.000 0.994 113 K CB 0.448 32.939 32.500 -0.015 0.000 0.906 113 K HN -0.061 nan 8.250 nan 0.000 0.488 114 D N 2.651 123.046 120.400 -0.009 0.000 2.533 114 D HA 0.038 4.678 4.640 0.000 0.000 0.236 114 D C 1.121 177.415 176.300 -0.010 0.000 1.137 114 D CA 1.871 55.867 54.000 -0.007 0.000 0.867 114 D CB 0.810 41.607 40.800 -0.005 0.000 1.170 114 D HN 0.811 nan 8.370 nan 0.000 0.474 115 G N 2.691 111.485 108.800 -0.010 0.000 2.258 115 G HA2 -0.278 3.682 3.960 0.000 0.000 0.233 115 G HA3 -0.278 3.682 3.960 0.000 0.000 0.233 115 G C 0.651 175.539 174.900 -0.020 0.000 1.006 115 G CA -0.204 44.887 45.100 -0.014 0.000 0.620 115 G HN 0.524 nan 8.290 nan 0.000 0.511 116 N N 1.790 120.479 118.700 -0.018 0.000 2.399 116 N HA 0.407 5.147 4.740 0.000 0.000 0.250 116 N C -0.891 174.602 175.510 -0.027 0.000 1.272 116 N CA -1.110 51.926 53.050 -0.022 0.000 0.928 116 N CB 0.721 39.197 38.487 -0.019 0.000 1.158 116 N HN 0.057 nan 8.380 nan 0.000 0.463 117 P HA -0.150 nan 4.420 nan 0.000 0.213 117 P C 1.375 178.656 177.300 -0.032 0.000 1.176 117 P CA 1.256 64.329 63.100 -0.045 0.000 0.919 117 P CB 0.161 31.832 31.700 -0.048 0.000 0.791 118 I N 0.004 120.562 120.570 -0.020 0.000 2.091 118 I HA -0.204 3.966 4.170 0.000 0.000 0.239 118 I C -0.537 175.578 176.117 -0.003 0.000 1.061 118 I CA 2.457 63.752 61.300 -0.009 0.000 1.317 118 I CB -1.951 36.046 38.000 -0.004 0.000 1.031 118 I HN 0.115 nan 8.210 nan 0.000 0.401 119 P HA -0.111 nan 4.420 nan 0.000 0.218 119 P C 1.650 178.952 177.300 0.003 0.000 1.148 119 P CA 1.524 64.626 63.100 0.002 0.000 0.822 119 P CB -0.054 31.646 31.700 -0.000 0.000 0.784 120 S N 0.201 115.897 115.700 -0.006 0.000 2.355 120 S HA -0.074 4.396 4.470 0.000 0.000 0.222 120 S C 2.215 176.817 174.600 0.003 0.000 1.031 120 S CA 1.365 59.561 58.200 -0.006 0.000 0.993 120 S CB -0.983 62.203 63.200 -0.024 0.000 0.859 120 S HN 0.195 nan 8.310 nan 0.000 0.453 121 A N 1.544 124.365 122.820 0.001 0.000 1.877 121 A HA -0.055 4.265 4.320 0.000 0.000 0.216 121 A C 2.077 179.679 177.584 0.030 0.000 1.186 121 A CA 1.273 53.323 52.037 0.022 0.000 0.620 121 A CB -0.797 18.216 19.000 0.021 0.000 0.822 121 A HN 0.473 nan 8.150 nan 0.000 0.443 122 I N -0.143 120.440 120.570 0.022 0.000 2.163 122 I HA -0.303 3.867 4.170 0.000 0.000 0.243 122 I C 2.821 178.954 176.117 0.026 0.000 1.085 122 I CA 1.251 62.566 61.300 0.024 0.000 1.347 122 I CB -0.298 37.716 38.000 0.023 0.000 1.044 122 I HN 0.351 nan 8.210 nan 0.000 0.408 123 A N 0.232 123.067 122.820 0.025 0.000 2.168 123 A HA 0.152 4.472 4.320 0.000 0.000 0.215 123 A C 2.084 179.685 177.584 0.028 0.000 1.152 123 A CA 1.391 53.444 52.037 0.028 0.000 0.716 123 A CB -0.441 18.573 19.000 0.024 0.000 0.794 123 A HN 0.440 nan 8.150 nan 0.000 0.465 124 A N -1.102 121.736 122.820 0.031 0.000 2.465 124 A HA 0.331 4.651 4.320 0.000 0.000 0.255 124 A C 0.607 178.212 177.584 0.036 0.000 1.274 124 A CA -0.034 52.025 52.037 0.036 0.000 0.920 124 A CB -0.279 18.749 19.000 0.046 0.000 1.033 124 A HN 0.374 nan 8.150 nan 0.000 0.516 125 N N 0.599 119.316 118.700 0.027 0.000 2.725 125 N HA -0.156 4.584 4.740 0.000 0.000 0.251 125 N C -0.017 175.509 175.510 0.028 0.000 1.031 125 N CA 1.253 54.313 53.050 0.017 0.000 0.720 125 N CB -1.104 37.386 38.487 0.004 0.000 0.930 125 N HN 0.907 nan 8.380 nan 0.000 0.543 126 S N -2.375 113.355 115.700 0.051 0.000 2.720 126 S HA 0.864 5.334 4.470 0.000 0.000 0.287 126 S C 0.362 175.020 174.600 0.096 0.000 1.168 126 S CA -0.047 58.202 58.200 0.081 0.000 0.832 126 S CB 2.300 65.589 63.200 0.149 0.000 1.166 126 S HN 0.226 nan 8.310 nan 0.000 0.493 127 G N -0.332 108.552 108.800 0.140 0.000 2.671 127 G HA2 0.670 4.630 3.960 0.000 0.000 0.275 127 G HA3 0.670 4.630 3.960 0.000 0.000 0.275 127 G C -1.075 173.950 174.900 0.209 0.000 1.368 127 G CA -0.965 44.217 45.100 0.137 0.000 1.044 127 G HN 0.695 nan 8.290 nan 0.000 0.543 128 I N 0.183 120.844 120.570 0.151 0.000 2.437 128 I HA 0.552 4.722 4.170 0.000 0.000 0.298 128 I C -0.425 175.798 176.117 0.177 0.000 0.984 128 I CA -0.184 61.158 61.300 0.069 0.000 1.214 128 I CB 1.427 39.432 38.000 0.009 0.000 1.365 128 I HN 0.625 nan 8.210 nan 0.000 0.469 129 Y N 0.000 120.300 120.300 -0.001 0.000 2.660 129 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 129 Y CA 0.000 58.099 58.100 -0.001 0.000 1.940 129 Y CB 0.000 38.459 38.460 -0.001 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758