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 1bz1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVLSPADKTN VKAAWGKVGA HAGEYGAEAL ERMFLSFPTT KTYFPHFDLS DATA SEQUENCE HGSAQVKGHG KKVADALTNA VAHVDDMPNA LSALSDLHAH KLRVDPVNFK DATA SEQUENCE LLSHCLLVTL AAHLPAEFTP AVHASLDKFL ASVSTVLTSK YR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.291 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 2 V N -0.745 119.166 119.914 -0.004 0.000 3.048 2 V HA 0.633 4.753 4.120 -0.001 0.000 0.303 2 V C -1.202 174.901 176.094 0.015 0.000 1.214 2 V CA -0.937 61.366 62.300 0.004 0.000 0.984 2 V CB 1.737 33.561 31.823 0.002 0.000 1.054 2 V HN 0.995 nan 8.190 nan 0.000 0.430 3 L N 3.273 124.512 121.223 0.027 0.000 2.276 3 L HA 0.603 4.943 4.340 -0.001 0.000 0.286 3 L C 1.040 177.922 176.870 0.020 0.000 1.061 3 L CA -0.071 54.791 54.840 0.036 0.000 0.807 3 L CB 1.718 43.816 42.059 0.064 0.000 1.177 3 L HN 1.052 nan 8.230 nan 0.000 0.429 4 S N 2.980 118.689 115.700 0.014 0.000 2.634 4 S HA 0.322 4.792 4.470 -0.001 0.000 0.261 4 S C -1.929 172.672 174.600 0.003 0.000 1.271 4 S CA -1.088 57.116 58.200 0.005 0.000 0.985 4 S CB 0.849 64.050 63.200 0.002 0.000 0.968 4 S HN 0.410 nan 8.310 nan 0.000 0.568 5 P HA 0.083 nan 4.420 nan 0.000 0.219 5 P C 1.440 178.735 177.300 -0.009 0.000 1.150 5 P CA 1.531 64.628 63.100 -0.006 0.000 0.814 5 P CB -0.266 31.431 31.700 -0.005 0.000 0.787 6 A N 0.001 122.817 122.820 -0.007 0.000 1.930 6 A HA -0.196 4.123 4.320 -0.001 0.000 0.217 6 A C 2.011 179.588 177.584 -0.011 0.000 1.175 6 A CA 1.802 53.833 52.037 -0.009 0.000 0.627 6 A CB -1.344 17.651 19.000 -0.008 0.000 0.815 6 A HN 0.070 nan 8.150 nan 0.000 0.443 7 D N 0.208 120.605 120.400 -0.005 0.000 2.104 7 D HA -0.154 4.485 4.640 -0.001 0.000 0.194 7 D C 1.887 178.173 176.300 -0.025 0.000 0.994 7 D CA 1.621 55.620 54.000 -0.002 0.000 0.830 7 D CB -0.311 40.501 40.800 0.020 0.000 0.959 7 D HN 0.540 nan 8.370 nan 0.000 0.452 8 K N 0.112 120.495 120.400 -0.027 0.000 2.147 8 K HA -0.070 4.250 4.320 -0.001 0.000 0.205 8 K C 2.134 178.695 176.600 -0.065 0.000 1.049 8 K CA 1.098 57.349 56.287 -0.059 0.000 0.936 8 K CB -0.209 32.266 32.500 -0.041 0.000 0.722 8 K HN 0.043 nan 8.250 nan 0.000 0.446 9 T N 1.408 115.940 114.554 -0.038 0.000 2.821 9 T HA -0.056 4.294 4.350 -0.001 0.000 0.267 9 T C 1.526 176.211 174.700 -0.024 0.000 1.046 9 T CA 1.138 63.221 62.100 -0.028 0.000 1.139 9 T CB -0.170 68.688 68.868 -0.017 0.000 0.871 9 T HN 0.208 nan 8.240 nan 0.000 0.454 10 N N 0.980 119.666 118.700 -0.024 0.000 2.142 10 N HA -0.029 4.711 4.740 -0.001 0.000 0.186 10 N C 1.987 177.489 175.510 -0.013 0.000 1.023 10 N CA 0.658 53.701 53.050 -0.011 0.000 0.852 10 N CB -0.720 37.762 38.487 -0.008 0.000 0.998 10 N HN 0.200 nan 8.380 nan 0.000 0.424 11 V N 1.786 121.657 119.914 -0.072 0.000 2.295 11 V HA -0.211 3.909 4.120 -0.001 0.000 0.246 11 V C 2.185 178.237 176.094 -0.071 0.000 1.049 11 V CA 1.547 63.752 62.300 -0.158 0.000 1.024 11 V CB -0.406 31.145 31.823 -0.453 0.000 0.648 11 V HN 0.293 nan 8.190 nan 0.000 0.447 12 K N 0.179 120.531 120.400 -0.080 0.000 2.063 12 K HA -0.167 4.152 4.320 -0.001 0.000 0.208 12 K C 2.298 178.926 176.600 0.047 0.000 1.048 12 K CA 1.554 57.832 56.287 -0.015 0.000 0.928 12 K CB -0.438 32.040 32.500 -0.037 0.000 0.713 12 K HN 0.489 nan 8.250 nan 0.000 0.442 13 A N 1.482 124.321 122.820 0.032 0.000 1.855 13 A HA -0.106 4.213 4.320 -0.001 0.000 0.215 13 A C 2.392 180.018 177.584 0.071 0.000 1.191 13 A CA 1.860 53.922 52.037 0.042 0.000 0.613 13 A CB -0.778 18.239 19.000 0.029 0.000 0.829 13 A HN 0.332 nan 8.150 nan 0.000 0.442 14 A N -1.670 121.209 122.820 0.098 0.000 1.877 14 A HA -0.178 4.141 4.320 -0.001 0.000 0.216 14 A C 2.159 179.834 177.584 0.152 0.000 1.186 14 A CA 1.329 53.449 52.037 0.138 0.000 0.620 14 A CB -0.916 18.196 19.000 0.187 0.000 0.822 14 A HN 0.817 nan 8.150 nan 0.000 0.443 15 W N 0.755 122.055 121.300 -0.000 0.000 2.363 15 W HA -0.133 4.527 4.660 -0.001 0.000 0.296 15 W C 2.125 178.649 176.519 0.008 0.000 1.212 15 W CA 1.457 58.805 57.345 0.005 0.000 1.260 15 W CB -0.396 29.031 29.460 -0.054 0.000 1.131 15 W HN 0.408 nan 8.180 nan 0.000 0.530 16 G N 0.688 109.542 108.800 0.091 0.000 2.440 16 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.218 16 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.218 16 G C 1.642 176.511 174.900 -0.052 0.000 1.154 16 G CA 0.918 46.029 45.100 0.018 0.000 0.767 16 G HN 0.023 nan 8.290 nan 0.000 0.552 17 K N 0.387 120.767 120.400 -0.034 0.000 2.148 17 K HA 0.013 4.333 4.320 -0.001 0.000 0.204 17 K C 2.672 179.233 176.600 -0.065 0.000 1.050 17 K CA 0.646 56.919 56.287 -0.022 0.000 0.942 17 K CB -0.570 31.944 32.500 0.025 0.000 0.724 17 K HN 0.250 nan 8.250 nan 0.000 0.446 18 V N 0.187 119.985 119.914 -0.193 0.000 2.255 18 V HA -0.240 3.880 4.120 -0.001 0.000 0.247 18 V C 1.917 177.811 176.094 -0.333 0.000 1.051 18 V CA 1.981 64.082 62.300 -0.332 0.000 1.018 18 V CB -1.100 30.238 31.823 -0.808 0.000 0.641 18 V HN 0.683 nan 8.190 nan 0.000 0.445 19 G N -0.049 108.534 108.800 -0.361 0.000 2.634 19 G HA2 -0.376 3.583 3.960 -0.001 0.000 0.318 19 G HA3 -0.376 3.583 3.960 -0.001 0.000 0.318 19 G C 1.115 175.822 174.900 -0.322 0.000 1.207 19 G CA 0.808 45.752 45.100 -0.260 0.000 0.987 19 G HN 1.281 nan 8.290 nan 0.000 0.547 20 A N -0.888 121.714 122.820 -0.363 0.000 2.206 20 A HA 0.233 4.553 4.320 -0.001 0.000 0.211 20 A C 1.688 178.908 177.584 -0.607 0.000 1.158 20 A CA 1.782 53.561 52.037 -0.430 0.000 0.761 20 A CB -0.403 18.357 19.000 -0.401 0.000 0.801 20 A HN 0.711 nan 8.150 nan 0.000 0.473 21 H N -0.828 117.953 119.070 -0.482 0.000 2.539 21 H HA 0.287 4.843 4.556 -0.001 0.000 0.269 21 H C 2.232 177.053 175.328 -0.845 0.000 0.980 21 H CA 0.554 56.159 56.048 -0.738 0.000 1.152 21 H CB -0.117 28.878 29.762 -1.280 0.000 1.407 21 H HN 0.543 nan 8.280 nan 0.000 0.564 22 A N 1.097 123.603 122.820 -0.524 0.000 1.884 22 A HA -0.204 4.116 4.320 -0.001 0.000 0.219 22 A C 2.778 180.281 177.584 -0.135 0.000 1.197 22 A CA 1.992 53.823 52.037 -0.343 0.000 0.637 22 A CB -1.214 17.678 19.000 -0.181 0.000 0.827 22 A HN 0.466 nan 8.150 nan 0.000 0.450 23 G N -1.006 107.731 108.800 -0.105 0.000 2.422 23 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.218 23 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.218 23 G C 1.505 176.394 174.900 -0.019 0.000 1.146 23 G CA 1.103 46.184 45.100 -0.031 0.000 0.769 23 G HN 0.696 nan 8.290 nan 0.000 0.547 24 E N -0.605 119.558 120.200 -0.062 0.000 2.072 24 E HA -0.132 4.217 4.350 -0.001 0.000 0.190 24 E C 2.037 178.709 176.600 0.120 0.000 0.982 24 E CA 0.594 57.000 56.400 0.010 0.000 0.803 24 E CB -0.168 29.535 29.700 0.004 0.000 0.755 24 E HN 0.455 nan 8.360 nan 0.000 0.453 25 Y N 0.370 120.597 120.300 -0.122 0.000 2.242 25 Y HA -0.004 4.545 4.550 -0.001 0.000 0.291 25 Y C 2.541 178.411 175.900 -0.050 0.000 1.137 25 Y CA 0.994 59.002 58.100 -0.154 0.000 1.181 25 Y CB -1.279 37.050 38.460 -0.219 0.000 0.989 25 Y HN 0.162 nan 8.280 nan 0.000 0.527 26 G N -0.225 108.666 108.800 0.152 0.000 2.446 26 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.217 26 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.217 26 G C 1.975 176.911 174.900 0.060 0.000 1.168 26 G CA 1.363 46.527 45.100 0.107 0.000 0.771 26 G HN 0.454 nan 8.290 nan 0.000 0.551 27 A N 0.521 123.376 122.820 0.060 0.000 1.898 27 A HA 0.001 4.321 4.320 -0.001 0.000 0.216 27 A C 2.163 179.773 177.584 0.043 0.000 1.181 27 A CA 1.984 54.051 52.037 0.051 0.000 0.620 27 A CB -0.439 18.587 19.000 0.044 0.000 0.819 27 A HN 0.491 nan 8.150 nan 0.000 0.442 28 E N -0.060 120.175 120.200 0.059 0.000 2.077 28 E HA -0.113 4.236 4.350 -0.001 0.000 0.193 28 E C 2.128 178.732 176.600 0.006 0.000 0.989 28 E CA 0.976 57.409 56.400 0.054 0.000 0.800 28 E CB -0.255 29.489 29.700 0.073 0.000 0.746 28 E HN 0.523 nan 8.360 nan 0.000 0.452 29 A N 1.166 123.984 122.820 -0.003 0.000 1.908 29 A HA -0.173 4.146 4.320 -0.001 0.000 0.218 29 A C 2.207 179.723 177.584 -0.114 0.000 1.181 29 A CA 1.263 53.276 52.037 -0.039 0.000 0.627 29 A CB -0.691 18.308 19.000 -0.002 0.000 0.818 29 A HN 0.314 nan 8.150 nan 0.000 0.445 30 L N -0.981 120.148 121.223 -0.156 0.000 2.017 30 L HA -0.212 4.128 4.340 -0.001 0.000 0.208 30 L C 2.683 179.252 176.870 -0.501 0.000 1.073 30 L CA 1.895 56.481 54.840 -0.424 0.000 0.745 30 L CB -0.555 41.327 42.059 -0.295 0.000 0.894 30 L HN 0.625 nan 8.230 nan 0.000 0.432 31 E N 0.474 120.604 120.200 -0.117 0.000 2.085 31 E HA -0.244 4.105 4.350 -0.001 0.000 0.194 31 E C 2.338 178.947 176.600 0.015 0.000 0.994 31 E CA 1.179 57.618 56.400 0.066 0.000 0.801 31 E CB 0.092 29.877 29.700 0.141 0.000 0.743 31 E HN 0.340 nan 8.360 nan 0.000 0.453 32 R N -0.043 120.433 120.500 -0.040 0.000 2.081 32 R HA -0.124 4.215 4.340 -0.001 0.000 0.235 32 R C 2.570 178.841 176.300 -0.049 0.000 1.131 32 R CA 1.745 57.819 56.100 -0.044 0.000 0.960 32 R CB -0.358 29.909 30.300 -0.054 0.000 0.856 32 R HN 0.355 nan 8.270 nan 0.000 0.436 33 M N 0.050 119.599 119.600 -0.084 0.000 2.086 33 M HA -0.160 4.319 4.480 -0.001 0.000 0.261 33 M C 1.375 177.716 176.300 0.069 0.000 1.067 33 M CA 1.764 57.076 55.300 0.019 0.000 1.116 33 M CB -0.028 32.494 32.600 -0.129 0.000 1.348 33 M HN 0.018 nan 8.290 nan 0.000 0.407 34 F N 0.728 120.717 119.950 0.064 0.000 2.216 34 F HA -0.168 4.360 4.527 0.001 0.000 0.300 34 F C 2.089 177.902 175.800 0.022 0.000 1.085 34 F CA 1.173 59.200 58.000 0.044 0.000 1.326 34 F CB -1.040 37.961 39.000 0.002 0.000 1.027 34 F HN 0.176 nan 8.300 nan 0.000 0.497 35 L N -1.637 119.683 121.223 0.163 0.000 2.068 35 L HA -0.123 4.216 4.340 -0.001 0.000 0.204 35 L C 2.416 179.244 176.870 -0.070 0.000 1.076 35 L CA 1.095 55.963 54.840 0.046 0.000 0.753 35 L CB -0.734 41.333 42.059 0.013 0.000 0.910 35 L HN -0.016 nan 8.230 nan 0.000 0.439 36 S N -0.676 114.898 115.700 -0.211 0.000 2.395 36 S HA 0.033 4.502 4.470 -0.001 0.000 0.225 36 S C 0.303 174.471 174.600 -0.719 0.000 1.027 36 S CA 0.830 58.680 58.200 -0.583 0.000 0.965 36 S CB 0.047 62.674 63.200 -0.954 0.000 0.812 36 S HN 0.174 nan 8.310 nan 0.000 0.482 37 F N 1.132 121.137 119.950 0.091 0.000 2.550 37 F HA 0.401 4.927 4.527 -0.001 0.000 0.348 37 F C -2.203 173.681 175.800 0.139 0.000 1.219 37 F CA -2.653 55.406 58.000 0.099 0.000 1.203 37 F CB 0.949 40.004 39.000 0.091 0.000 1.436 37 F HN -0.037 nan 8.300 nan 0.000 0.541 38 P HA -0.159 nan 4.420 nan 0.000 0.221 38 P C 1.713 179.133 177.300 0.200 0.000 1.145 38 P CA 1.521 64.735 63.100 0.190 0.000 0.795 38 P CB -0.220 31.545 31.700 0.109 0.000 0.775 39 T N -3.161 111.517 114.554 0.208 0.000 2.929 39 T HA -0.135 4.214 4.350 -0.001 0.000 0.271 39 T C 1.650 176.489 174.700 0.231 0.000 1.085 39 T CA 1.861 64.064 62.100 0.171 0.000 1.125 39 T CB -1.738 67.219 68.868 0.149 0.000 0.874 39 T HN 0.261 nan 8.240 nan 0.000 0.494 40 T N -0.311 114.448 114.554 0.342 0.000 3.035 40 T HA 0.090 4.440 4.350 -0.001 0.000 0.268 40 T C 1.784 176.838 174.700 0.589 0.000 1.109 40 T CA 0.510 62.904 62.100 0.490 0.000 1.119 40 T CB -0.431 68.699 68.868 0.437 0.000 0.900 40 T HN 0.429 nan 8.240 nan 0.000 0.503 41 K N 1.317 121.954 120.400 0.393 0.000 2.362 41 K HA -0.067 4.253 4.320 -0.001 0.000 0.200 41 K C 2.602 179.279 176.600 0.129 0.000 1.046 41 K CA 1.535 57.940 56.287 0.198 0.000 0.952 41 K CB -0.435 32.077 32.500 0.019 0.000 0.753 41 K HN 0.694 nan 8.250 nan 0.000 0.466 42 T N -1.744 112.831 114.554 0.034 0.000 2.929 42 T HA -0.168 4.181 4.350 -0.001 0.000 0.271 42 T C 1.470 175.974 174.700 -0.327 0.000 1.085 42 T CA 0.974 62.961 62.100 -0.188 0.000 1.125 42 T CB -0.307 68.369 68.868 -0.320 0.000 0.874 42 T HN 0.192 nan 8.240 nan 0.000 0.494 43 Y N -0.120 120.192 120.300 0.019 0.000 2.466 43 Y HA 0.433 4.984 4.550 0.000 0.000 0.272 43 Y C 0.494 176.090 175.900 -0.506 0.000 1.169 43 Y CA -0.898 57.064 58.100 -0.230 0.000 1.285 43 Y CB 0.057 38.318 38.460 -0.330 0.000 1.078 43 Y HN 0.251 nan 8.280 nan 0.000 0.523 44 F N 0.299 120.239 119.950 -0.016 0.000 2.818 44 F HA 0.334 4.861 4.527 -0.001 0.000 0.369 44 F C -1.749 173.969 175.800 -0.137 0.000 1.327 44 F CA -1.907 55.939 58.000 -0.257 0.000 1.211 44 F CB 0.595 39.274 39.000 -0.535 0.000 1.036 44 F HN -0.110 nan 8.300 nan 0.000 0.510 45 P HA -0.158 nan 4.420 nan 0.000 0.229 45 P C 0.983 178.387 177.300 0.172 0.000 1.160 45 P CA 1.420 64.585 63.100 0.109 0.000 0.777 45 P CB -0.123 31.615 31.700 0.063 0.000 0.814 46 H N -3.022 116.110 119.070 0.104 0.000 2.539 46 H HA 0.251 4.806 4.556 -0.001 0.000 0.269 46 H C -0.176 175.353 175.328 0.335 0.000 0.980 46 H CA -0.621 55.530 56.048 0.173 0.000 1.152 46 H CB -0.640 29.215 29.762 0.154 0.000 1.407 46 H HN -0.003 nan 8.280 nan 0.000 0.564 47 F N 1.836 121.640 119.950 -0.243 0.000 2.507 47 F HA 0.254 4.780 4.527 -0.002 0.000 0.327 47 F C 0.150 175.876 175.800 -0.123 0.000 1.068 47 F CA -1.905 55.967 58.000 -0.214 0.000 0.965 47 F CB 1.681 40.541 39.000 -0.233 0.000 1.192 47 F HN -0.034 nan 8.300 nan 0.000 0.476 48 D N 2.857 123.252 120.400 -0.007 0.000 2.336 48 D HA 0.189 4.828 4.640 -0.001 0.000 0.249 48 D C 0.252 176.542 176.300 -0.016 0.000 1.213 48 D CA 0.226 54.210 54.000 -0.026 0.000 0.870 48 D CB 0.482 41.248 40.800 -0.056 0.000 1.076 48 D HN 0.492 nan 8.370 nan 0.000 0.483 49 L N 2.777 123.982 121.223 -0.031 0.000 2.653 49 L HA 0.096 4.436 4.340 -0.001 0.000 0.231 49 L C 0.884 177.747 176.870 -0.011 0.000 1.153 49 L CA -0.301 54.493 54.840 -0.076 0.000 0.933 49 L CB -0.421 41.468 42.059 -0.283 0.000 1.175 49 L HN 0.347 nan 8.230 nan 0.000 0.473 50 S N -1.565 114.138 115.700 0.005 0.000 2.568 50 S HA -0.033 4.437 4.470 -0.001 0.000 0.282 50 S C 0.113 174.753 174.600 0.067 0.000 1.338 50 S CA -0.452 57.772 58.200 0.041 0.000 1.045 50 S CB 0.397 63.614 63.200 0.027 0.000 0.873 50 S HN 0.365 nan 8.310 nan 0.000 0.516 51 H N 1.847 120.933 119.070 0.027 0.000 3.125 51 H HA 0.348 4.903 4.556 -0.001 0.000 0.310 51 H C 1.621 176.966 175.328 0.028 0.000 0.980 51 H CA 1.560 57.630 56.048 0.037 0.000 1.422 51 H CB -0.394 29.385 29.762 0.029 0.000 1.432 51 H HN 1.255 nan 8.280 nan 0.000 0.577 52 G N 3.358 111.830 108.800 -0.546 0.000 2.162 52 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.260 52 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.260 52 G C 0.452 175.257 174.900 -0.158 0.000 0.976 52 G CA 0.566 45.433 45.100 -0.389 0.000 0.655 52 G HN 1.149 nan 8.290 nan 0.000 0.533 53 S N -0.122 115.516 115.700 -0.102 0.000 2.558 53 S HA 0.539 5.008 4.470 -0.001 0.000 0.288 53 S C 1.824 176.374 174.600 -0.083 0.000 1.318 53 S CA 0.627 58.781 58.200 -0.077 0.000 1.056 53 S CB 1.504 64.664 63.200 -0.067 0.000 0.853 53 S HN 1.789 nan 8.310 nan 0.000 0.505 54 A N 2.993 125.759 122.820 -0.089 0.000 2.015 54 A HA -0.076 4.244 4.320 -0.001 0.000 0.219 54 A C 2.304 179.821 177.584 -0.111 0.000 1.163 54 A CA 1.551 53.539 52.037 -0.081 0.000 0.646 54 A CB -0.821 18.136 19.000 -0.072 0.000 0.806 54 A HN 0.955 nan 8.150 nan 0.000 0.448 55 Q N -0.646 119.028 119.800 -0.211 0.000 2.050 55 Q HA -0.116 4.223 4.340 -0.001 0.000 0.202 55 Q C 2.126 178.003 176.000 -0.205 0.000 0.980 55 Q CA 1.804 57.345 55.803 -0.437 0.000 0.840 55 Q CB -0.246 27.962 28.738 -0.885 0.000 0.898 55 Q HN 0.500 nan 8.270 nan 0.000 0.424 56 V N 0.988 120.879 119.914 -0.038 0.000 2.307 56 V HA -0.256 3.864 4.120 -0.001 0.000 0.245 56 V C 1.983 178.156 176.094 0.132 0.000 1.045 56 V CA 1.742 64.149 62.300 0.179 0.000 1.024 56 V CB -0.422 31.504 31.823 0.172 0.000 0.651 56 V HN 0.294 nan 8.190 nan 0.000 0.449 57 K N 0.397 120.821 120.400 0.040 0.000 2.032 57 K HA -0.144 4.175 4.320 -0.001 0.000 0.209 57 K C 2.271 178.902 176.600 0.052 0.000 1.048 57 K CA 1.641 57.944 56.287 0.027 0.000 0.927 57 K CB -0.738 31.756 32.500 -0.011 0.000 0.712 57 K HN 0.549 nan 8.250 nan 0.000 0.441 58 G N 0.403 109.235 108.800 0.053 0.000 2.418 58 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.217 58 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.217 58 G C 1.324 176.318 174.900 0.157 0.000 1.158 58 G CA 1.227 46.375 45.100 0.079 0.000 0.771 58 G HN 0.335 nan 8.290 nan 0.000 0.545 59 H N 0.811 119.975 119.070 0.158 0.000 2.353 59 H HA 0.004 4.561 4.556 0.000 0.000 0.300 59 H C 2.716 178.156 175.328 0.188 0.000 1.090 59 H CA 1.805 58.010 56.048 0.262 0.000 1.327 59 H CB -0.597 29.465 29.762 0.501 0.000 1.383 59 H HN 0.235 nan 8.280 nan 0.000 0.508 60 G N 0.174 109.015 108.800 0.068 0.000 2.440 60 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.218 60 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.218 60 G C 1.779 176.684 174.900 0.009 0.000 1.154 60 G CA 1.173 46.283 45.100 0.016 0.000 0.767 60 G HN 0.347 nan 8.290 nan 0.000 0.552 61 K N 0.940 121.355 120.400 0.024 0.000 2.057 61 K HA 0.015 4.334 4.320 -0.001 0.000 0.206 61 K C 2.417 179.038 176.600 0.035 0.000 1.050 61 K CA 1.368 57.673 56.287 0.031 0.000 0.935 61 K CB -0.305 32.213 32.500 0.031 0.000 0.715 61 K HN 0.298 nan 8.250 nan 0.000 0.439 62 K N -0.271 120.140 120.400 0.018 0.000 2.097 62 K HA -0.059 4.260 4.320 -0.001 0.000 0.205 62 K C 1.980 178.582 176.600 0.003 0.000 1.050 62 K CA 1.343 57.647 56.287 0.028 0.000 0.938 62 K CB -0.137 32.402 32.500 0.064 0.000 0.718 62 K HN -0.057 nan 8.250 nan 0.000 0.442 63 V N 1.568 121.433 119.914 -0.082 0.000 2.295 63 V HA -0.259 3.860 4.120 -0.001 0.000 0.246 63 V C 2.407 178.546 176.094 0.076 0.000 1.049 63 V CA 2.056 64.338 62.300 -0.030 0.000 1.024 63 V CB -0.734 31.037 31.823 -0.087 0.000 0.648 63 V HN 0.354 nan 8.190 nan 0.000 0.447 64 A N 0.046 122.940 122.820 0.124 0.000 1.883 64 A HA -0.281 4.038 4.320 -0.001 0.000 0.217 64 A C 1.984 179.725 177.584 0.262 0.000 1.186 64 A CA 2.211 54.406 52.037 0.263 0.000 0.624 64 A CB -0.717 18.402 19.000 0.200 0.000 0.822 64 A HN 0.540 nan 8.150 nan 0.000 0.444 65 D N -0.039 120.456 120.400 0.158 0.000 2.117 65 D HA -0.046 4.593 4.640 -0.001 0.000 0.197 65 D C 2.222 178.590 176.300 0.115 0.000 0.987 65 D CA 1.514 55.598 54.000 0.139 0.000 0.829 65 D CB -0.451 40.407 40.800 0.096 0.000 0.961 65 D HN 0.433 nan 8.370 nan 0.000 0.460 66 A N 0.473 123.345 122.820 0.087 0.000 1.902 66 A HA -0.142 4.177 4.320 -0.001 0.000 0.217 66 A C 2.056 179.650 177.584 0.018 0.000 1.181 66 A CA 0.920 52.991 52.037 0.056 0.000 0.623 66 A CB -0.548 18.483 19.000 0.052 0.000 0.818 66 A HN 0.140 nan 8.150 nan 0.000 0.443 67 L N -0.129 121.090 121.223 -0.006 0.000 2.056 67 L HA -0.100 4.240 4.340 -0.001 0.000 0.207 67 L C 2.688 179.387 176.870 -0.285 0.000 1.078 67 L CA 2.351 57.084 54.840 -0.179 0.000 0.749 67 L CB -1.554 40.332 42.059 -0.289 0.000 0.901 67 L HN 0.387 nan 8.230 nan 0.000 0.433 68 T N -0.615 113.906 114.554 -0.054 0.000 2.684 68 T HA -0.216 4.134 4.350 -0.001 0.000 0.267 68 T C 1.744 176.462 174.700 0.031 0.000 1.036 68 T CA 1.600 63.732 62.100 0.054 0.000 1.148 68 T CB -0.319 68.740 68.868 0.319 0.000 0.863 68 T HN 0.292 nan 8.240 nan 0.000 0.436 69 N N 1.569 120.320 118.700 0.085 0.000 2.104 69 N HA -0.083 4.657 4.740 -0.001 0.000 0.190 69 N C 1.873 177.502 175.510 0.198 0.000 1.024 69 N CA 1.733 54.883 53.050 0.167 0.000 0.853 69 N CB -0.514 38.046 38.487 0.122 0.000 1.008 69 N HN 0.381 nan 8.380 nan 0.000 0.424 70 A N -0.197 122.680 122.820 0.096 0.000 1.930 70 A HA -0.005 4.315 4.320 -0.001 0.000 0.217 70 A C 2.446 180.107 177.584 0.129 0.000 1.175 70 A CA 1.397 53.514 52.037 0.134 0.000 0.627 70 A CB -0.723 18.337 19.000 0.100 0.000 0.815 70 A HN 0.177 nan 8.150 nan 0.000 0.443 71 V N -0.033 119.866 119.914 -0.026 0.000 2.343 71 V HA -0.246 3.873 4.120 -0.001 0.000 0.247 71 V C 3.046 179.055 176.094 -0.142 0.000 1.051 71 V CA 1.869 64.040 62.300 -0.214 0.000 1.036 71 V CB -1.232 30.321 31.823 -0.450 0.000 0.654 71 V HN 0.596 nan 8.190 nan 0.000 0.451 72 A N -1.074 121.667 122.820 -0.131 0.000 1.978 72 A HA -0.197 4.122 4.320 -0.001 0.000 0.220 72 A C 1.631 178.878 177.584 -0.562 0.000 1.170 72 A CA 1.545 53.399 52.037 -0.305 0.000 0.636 72 A CB -0.475 18.342 19.000 -0.304 0.000 0.810 72 A HN 0.728 nan 8.150 nan 0.000 0.448 73 H N -1.486 117.587 119.070 0.005 0.000 2.528 73 H HA 0.253 4.808 4.556 -0.001 0.000 0.256 73 H C 1.084 176.425 175.328 0.021 0.000 1.204 73 H CA -0.085 55.969 56.048 0.011 0.000 0.955 73 H CB 0.239 30.009 29.762 0.013 0.000 1.817 73 H HN 0.206 nan 8.280 nan 0.000 0.579 74 V N 0.571 120.514 119.914 0.049 0.000 2.568 74 V HA -0.205 3.915 4.120 -0.001 0.000 0.253 74 V C 1.484 177.616 176.094 0.063 0.000 1.072 74 V CA 1.945 64.286 62.300 0.068 0.000 1.084 74 V CB 0.051 31.869 31.823 -0.008 0.000 0.676 74 V HN 0.442 nan 8.190 nan 0.000 0.469 75 D N -0.784 119.644 120.400 0.047 0.000 2.348 75 D HA 0.017 4.657 4.640 -0.001 0.000 0.211 75 D C 0.543 176.872 176.300 0.049 0.000 0.998 75 D CA 0.730 54.754 54.000 0.040 0.000 0.873 75 D CB 0.321 41.135 40.800 0.024 0.000 0.925 75 D HN 0.538 nan 8.370 nan 0.000 0.524 76 D N -0.168 120.276 120.400 0.073 0.000 2.968 76 D HA 0.143 4.783 4.640 -0.001 0.000 0.301 76 D C 1.185 177.519 176.300 0.058 0.000 1.226 76 D CA -0.106 53.929 54.000 0.059 0.000 0.746 76 D CB 0.111 40.947 40.800 0.060 0.000 1.278 76 D HN -0.217 nan 8.370 nan 0.000 0.544 77 M N 0.219 119.847 119.600 0.047 0.000 2.132 77 M HA 0.016 4.495 4.480 -0.001 0.000 0.263 77 M C -0.851 175.444 176.300 -0.008 0.000 1.065 77 M CA 1.523 56.839 55.300 0.028 0.000 1.122 77 M CB -0.908 31.698 32.600 0.010 0.000 1.365 77 M HN 0.186 nan 8.290 nan 0.000 0.411 78 P HA -0.149 nan 4.420 nan 0.000 0.215 78 P C 0.529 177.816 177.300 -0.021 0.000 1.157 78 P CA 1.539 64.624 63.100 -0.024 0.000 0.874 78 P CB -0.177 31.511 31.700 -0.020 0.000 0.790 79 N N -1.069 117.621 118.700 -0.017 0.000 2.171 79 N HA -0.060 4.679 4.740 -0.001 0.000 0.184 79 N C 1.788 177.268 175.510 -0.051 0.000 1.021 79 N CA 1.085 54.118 53.050 -0.028 0.000 0.854 79 N CB -0.612 37.860 38.487 -0.025 0.000 0.994 79 N HN -0.002 nan 8.380 nan 0.000 0.426 80 A N 0.579 123.364 122.820 -0.060 0.000 1.933 80 A HA -0.052 4.268 4.320 -0.001 0.000 0.218 80 A C 1.671 179.224 177.584 -0.052 0.000 1.175 80 A CA 1.138 53.115 52.037 -0.101 0.000 0.628 80 A CB -0.465 18.495 19.000 -0.066 0.000 0.814 80 A HN 0.240 nan 8.150 nan 0.000 0.444 81 L N -0.758 120.447 121.223 -0.028 0.000 2.700 81 L HA 0.110 4.450 4.340 -0.001 0.000 0.234 81 L C 2.171 179.038 176.870 -0.005 0.000 1.156 81 L CA 0.294 55.125 54.840 -0.016 0.000 0.946 81 L CB -0.042 41.996 42.059 -0.036 0.000 1.216 81 L HN 0.398 nan 8.230 nan 0.000 0.493 82 S N 1.302 116.997 115.700 -0.009 0.000 2.380 82 S HA -0.338 4.132 4.470 -0.001 0.000 0.229 82 S C 2.225 176.838 174.600 0.022 0.000 1.050 82 S CA 2.141 60.343 58.200 0.002 0.000 1.100 82 S CB 0.038 63.237 63.200 -0.001 0.000 0.984 82 S HN 0.567 nan 8.310 nan 0.000 0.434 83 A N 0.780 123.616 122.820 0.028 0.000 1.908 83 A HA -0.038 4.282 4.320 -0.001 0.000 0.218 83 A C 2.118 179.746 177.584 0.073 0.000 1.181 83 A CA 1.625 53.689 52.037 0.046 0.000 0.627 83 A CB -0.798 18.225 19.000 0.040 0.000 0.818 83 A HN 0.512 nan 8.150 nan 0.000 0.445 84 L N -0.415 120.863 121.223 0.092 0.000 2.093 84 L HA -0.062 4.278 4.340 -0.001 0.000 0.208 84 L C 2.755 179.764 176.870 0.232 0.000 1.085 84 L CA 2.091 57.041 54.840 0.183 0.000 0.755 84 L CB -0.959 41.185 42.059 0.141 0.000 0.904 84 L HN 0.414 nan 8.230 nan 0.000 0.435 85 S N -0.968 114.786 115.700 0.091 0.000 2.368 85 S HA -0.185 4.284 4.470 -0.001 0.000 0.225 85 S C 1.712 176.316 174.600 0.006 0.000 1.030 85 S CA 1.498 59.724 58.200 0.043 0.000 0.999 85 S CB -0.175 63.021 63.200 -0.007 0.000 0.844 85 S HN 0.481 nan 8.310 nan 0.000 0.459 86 D N 0.821 121.221 120.400 -0.001 0.000 2.117 86 D HA -0.069 4.571 4.640 -0.001 0.000 0.198 86 D C 1.970 178.208 176.300 -0.104 0.000 0.982 86 D CA 0.885 54.845 54.000 -0.067 0.000 0.828 86 D CB -0.426 40.439 40.800 0.108 0.000 0.967 86 D HN 0.348 nan 8.370 nan 0.000 0.464 87 L N 0.871 122.096 121.223 0.005 0.000 2.012 87 L HA -0.202 4.138 4.340 -0.001 0.000 0.210 87 L C 2.014 178.802 176.870 -0.136 0.000 1.073 87 L CA 1.996 56.812 54.840 -0.040 0.000 0.748 87 L CB -0.705 41.341 42.059 -0.021 0.000 0.891 87 L HN 0.019 nan 8.230 nan 0.000 0.431 88 H N -0.733 118.315 119.070 -0.038 0.000 2.363 88 H HA 0.099 4.655 4.556 -0.000 0.000 0.301 88 H C 2.168 177.331 175.328 -0.274 0.000 1.074 88 H CA 1.443 57.494 56.048 0.005 0.000 1.354 88 H CB -0.399 29.510 29.762 0.245 0.000 1.397 88 H HN 0.499 nan 8.280 nan 0.000 0.516 89 A N 0.499 123.116 122.820 -0.338 0.000 1.873 89 A HA -0.178 4.142 4.320 -0.001 0.000 0.215 89 A C 1.509 178.702 177.584 -0.653 0.000 1.186 89 A CA 1.796 53.338 52.037 -0.824 0.000 0.616 89 A CB -0.279 18.282 19.000 -0.730 0.000 0.823 89 A HN 0.472 nan 8.150 nan 0.000 0.442 90 H N -0.993 117.968 119.070 -0.182 0.000 2.582 90 H HA 0.148 4.703 4.556 -0.001 0.000 0.269 90 H C 1.328 176.583 175.328 -0.122 0.000 0.962 90 H CA 1.171 57.136 56.048 -0.137 0.000 1.230 90 H CB 0.241 29.954 29.762 -0.081 0.000 1.445 90 H HN 0.441 nan 8.280 nan 0.000 0.528 91 K N 0.634 121.008 120.400 -0.044 0.000 2.313 91 K HA 0.200 4.520 4.320 -0.001 0.000 0.215 91 K C 2.287 178.826 176.600 -0.102 0.000 1.109 91 K CA -0.032 56.218 56.287 -0.062 0.000 0.895 91 K CB -0.326 32.136 32.500 -0.063 0.000 1.234 91 K HN 0.089 nan 8.250 nan 0.000 0.463 92 L N 1.089 122.221 121.223 -0.151 0.000 2.017 92 L HA 0.021 4.360 4.340 -0.001 0.000 0.208 92 L C 0.510 177.338 176.870 -0.070 0.000 1.073 92 L CA 0.760 55.510 54.840 -0.150 0.000 0.745 92 L CB -0.554 41.345 42.059 -0.267 0.000 0.894 92 L HN 0.285 nan 8.230 nan 0.000 0.432 93 R N -0.384 120.055 120.500 -0.101 0.000 3.333 93 R HA -0.137 4.202 4.340 -0.001 0.000 0.256 93 R C -0.648 175.723 176.300 0.118 0.000 1.010 93 R CA -0.173 55.878 56.100 -0.083 0.000 0.680 93 R CB -2.058 28.205 30.300 -0.062 0.000 1.102 93 R HN 0.114 nan 8.270 nan 0.000 0.440 94 V N 1.264 121.263 119.914 0.142 0.000 2.521 94 V HA -0.008 4.112 4.120 -0.001 0.000 0.286 94 V C 1.225 177.468 176.094 0.248 0.000 1.034 94 V CA -0.099 62.146 62.300 -0.092 0.000 1.045 94 V CB 1.169 32.795 31.823 -0.328 0.000 0.974 94 V HN 0.215 nan 8.190 nan 0.000 0.480 95 D N 6.732 127.246 120.400 0.190 0.000 2.488 95 D HA 0.015 4.654 4.640 -0.001 0.000 0.238 95 D C -1.542 174.870 176.300 0.188 0.000 1.138 95 D CA -1.079 53.063 54.000 0.238 0.000 0.873 95 D CB 1.823 42.761 40.800 0.229 0.000 1.183 95 D HN 0.274 nan 8.370 nan 0.000 0.458 96 P HA -0.146 nan 4.420 nan 0.000 0.218 96 P C 1.534 178.925 177.300 0.152 0.000 1.146 96 P CA 0.449 63.597 63.100 0.081 0.000 0.813 96 P CB 0.282 31.877 31.700 -0.175 0.000 0.778 97 V N -0.301 119.660 119.914 0.079 0.000 2.469 97 V HA -0.276 3.844 4.120 -0.001 0.000 0.251 97 V C 1.750 177.848 176.094 0.007 0.000 1.064 97 V CA 2.113 64.434 62.300 0.036 0.000 1.066 97 V CB -1.498 30.340 31.823 0.026 0.000 0.667 97 V HN 0.190 nan 8.190 nan 0.000 0.461 98 N N -0.211 118.479 118.700 -0.016 0.000 2.309 98 N HA -0.103 4.636 4.740 -0.001 0.000 0.182 98 N C 1.540 176.913 175.510 -0.228 0.000 1.018 98 N CA 1.084 54.048 53.050 -0.143 0.000 0.876 98 N CB -0.307 38.048 38.487 -0.219 0.000 0.972 98 N HN 0.452 nan 8.380 nan 0.000 0.434 99 F N 1.436 121.320 119.950 -0.109 0.000 2.171 99 F HA -0.150 4.376 4.527 -0.001 0.000 0.300 99 F C 2.166 177.906 175.800 -0.101 0.000 1.090 99 F CA 0.978 58.909 58.000 -0.114 0.000 1.293 99 F CB -0.266 38.641 39.000 -0.155 0.000 1.013 99 F HN 0.071 nan 8.300 nan 0.000 0.486 100 K N 0.861 121.290 120.400 0.049 0.000 2.148 100 K HA -0.103 4.216 4.320 -0.001 0.000 0.204 100 K C 1.547 178.104 176.600 -0.072 0.000 1.050 100 K CA 1.614 57.893 56.287 -0.013 0.000 0.942 100 K CB -1.135 31.343 32.500 -0.038 0.000 0.724 100 K HN 0.294 nan 8.250 nan 0.000 0.446 101 L N 0.281 121.398 121.223 -0.175 0.000 2.044 101 L HA 0.005 4.344 4.340 -0.001 0.000 0.205 101 L C 2.559 179.391 176.870 -0.063 0.000 1.075 101 L CA 0.845 55.494 54.840 -0.318 0.000 0.747 101 L CB -0.599 41.136 42.059 -0.540 0.000 0.903 101 L HN 0.173 nan 8.230 nan 0.000 0.435 102 L N -0.340 120.846 121.223 -0.061 0.000 2.017 102 L HA -0.209 4.130 4.340 -0.001 0.000 0.208 102 L C 2.726 179.613 176.870 0.028 0.000 1.073 102 L CA 1.531 56.356 54.840 -0.025 0.000 0.745 102 L CB -0.154 41.856 42.059 -0.081 0.000 0.894 102 L HN 0.287 nan 8.230 nan 0.000 0.432 103 S N -1.070 114.656 115.700 0.043 0.000 2.365 103 S HA -0.304 4.165 4.470 -0.001 0.000 0.225 103 S C 1.777 176.446 174.600 0.116 0.000 1.039 103 S CA 1.718 59.963 58.200 0.075 0.000 1.033 103 S CB -0.558 62.683 63.200 0.068 0.000 0.887 103 S HN 0.633 nan 8.310 nan 0.000 0.447 104 H N 0.649 119.747 119.070 0.048 0.000 2.319 104 H HA -0.085 4.471 4.556 -0.001 0.000 0.299 104 H C 2.120 177.507 175.328 0.097 0.000 1.092 104 H CA 1.833 57.932 56.048 0.086 0.000 1.302 104 H CB -0.779 29.037 29.762 0.090 0.000 1.373 104 H HN 0.394 nan 8.280 nan 0.000 0.497 105 C N -0.030 119.267 119.300 -0.004 0.000 2.435 105 C HA -0.033 4.427 4.460 -0.001 0.000 0.279 105 C C 2.765 177.705 174.990 -0.084 0.000 1.321 105 C CA 0.379 59.348 59.018 -0.081 0.000 1.752 105 C CB -1.075 26.686 27.740 0.036 0.000 1.959 105 C HN 0.523 nan 8.230 nan 0.000 0.500 106 L N 0.131 121.345 121.223 -0.014 0.000 2.056 106 L HA -0.026 4.314 4.340 -0.001 0.000 0.207 106 L C 2.299 179.176 176.870 0.010 0.000 1.078 106 L CA 1.569 56.433 54.840 0.039 0.000 0.749 106 L CB -1.309 40.817 42.059 0.112 0.000 0.901 106 L HN 0.180 nan 8.230 nan 0.000 0.433 107 L N -1.265 119.957 121.223 -0.002 0.000 2.046 107 L HA -0.158 4.181 4.340 -0.001 0.000 0.208 107 L C 2.514 179.230 176.870 -0.256 0.000 1.077 107 L CA 1.367 56.193 54.840 -0.023 0.000 0.747 107 L CB -0.711 41.400 42.059 0.087 0.000 0.896 107 L HN 0.029 nan 8.230 nan 0.000 0.432 108 V N -1.119 118.613 119.914 -0.303 0.000 2.343 108 V HA -0.308 3.812 4.120 -0.001 0.000 0.247 108 V C 2.418 178.319 176.094 -0.322 0.000 1.051 108 V CA 2.135 64.227 62.300 -0.347 0.000 1.036 108 V CB -0.946 30.670 31.823 -0.345 0.000 0.654 108 V HN 0.494 nan 8.190 nan 0.000 0.451 109 T N 0.294 114.708 114.554 -0.234 0.000 2.708 109 T HA -0.141 4.208 4.350 -0.001 0.000 0.266 109 T C 1.894 176.436 174.700 -0.263 0.000 1.037 109 T CA 1.339 63.323 62.100 -0.193 0.000 1.146 109 T CB -0.322 68.472 68.868 -0.124 0.000 0.865 109 T HN 0.147 nan 8.240 nan 0.000 0.435 110 L N 1.332 122.396 121.223 -0.266 0.000 2.042 110 L HA -0.006 4.333 4.340 -0.001 0.000 0.210 110 L C 2.826 179.414 176.870 -0.470 0.000 1.076 110 L CA 1.674 56.358 54.840 -0.260 0.000 0.749 110 L CB -1.513 40.517 42.059 -0.048 0.000 0.893 110 L HN 0.258 nan 8.230 nan 0.000 0.432 111 A N -0.731 121.569 122.820 -0.867 0.000 1.883 111 A HA -0.209 4.110 4.320 -0.001 0.000 0.217 111 A C 2.441 179.699 177.584 -0.544 0.000 1.186 111 A CA 2.074 53.428 52.037 -1.139 0.000 0.624 111 A CB -0.964 17.326 19.000 -1.183 0.000 0.822 111 A HN 0.418 nan 8.150 nan 0.000 0.444 112 A N -2.025 120.521 122.820 -0.457 0.000 2.015 112 A HA -0.137 4.183 4.320 -0.001 0.000 0.219 112 A C 1.938 179.192 177.584 -0.550 0.000 1.163 112 A CA 1.512 53.284 52.037 -0.443 0.000 0.646 112 A CB -0.641 18.093 19.000 -0.443 0.000 0.806 112 A HN 0.714 nan 8.150 nan 0.000 0.448 113 H N -1.778 117.067 119.070 -0.375 0.000 2.750 113 H HA 0.309 4.864 4.556 -0.001 0.000 0.263 113 H C -0.115 175.103 175.328 -0.183 0.000 0.964 113 H CA 0.204 56.053 56.048 -0.332 0.000 1.205 113 H CB 0.414 29.781 29.762 -0.659 0.000 1.454 113 H HN 0.296 nan 8.280 nan 0.000 0.503 114 L N 3.557 124.742 121.223 -0.063 0.000 2.599 114 L HA 0.192 4.531 4.340 -0.001 0.000 0.241 114 L C -1.558 175.332 176.870 0.032 0.000 1.207 114 L CA -1.420 53.432 54.840 0.020 0.000 0.987 114 L CB 1.210 43.318 42.059 0.081 0.000 1.318 114 L HN -0.042 nan 8.230 nan 0.000 0.458 115 P HA -0.217 nan 4.420 nan 0.000 0.215 115 P C 1.427 178.764 177.300 0.061 0.000 1.157 115 P CA 1.501 64.613 63.100 0.019 0.000 0.868 115 P CB 0.496 32.189 31.700 -0.011 0.000 0.788 116 A N -0.025 122.827 122.820 0.053 0.000 1.929 116 A HA -0.144 4.176 4.320 -0.001 0.000 0.216 116 A C 1.993 179.622 177.584 0.074 0.000 1.176 116 A CA 1.563 53.632 52.037 0.055 0.000 0.628 116 A CB -0.945 18.078 19.000 0.039 0.000 0.816 116 A HN 0.143 nan 8.150 nan 0.000 0.444 117 E N -1.506 118.754 120.200 0.100 0.000 2.385 117 E HA 0.129 4.478 4.350 -0.001 0.000 0.194 117 E C 0.212 176.903 176.600 0.152 0.000 1.013 117 E CA -0.059 56.407 56.400 0.111 0.000 0.866 117 E CB -0.121 29.647 29.700 0.113 0.000 0.832 117 E HN 0.509 nan 8.360 nan 0.000 0.500 118 F N 2.755 122.718 119.950 0.022 0.000 2.666 118 F HA 0.096 4.622 4.527 -0.001 0.000 0.362 118 F C 0.460 176.291 175.800 0.051 0.000 1.190 118 F CA -0.405 57.610 58.000 0.026 0.000 1.328 118 F CB -0.666 38.324 39.000 -0.016 0.000 1.682 118 F HN -0.180 nan 8.300 nan 0.000 0.623 119 T N -0.073 114.428 114.554 -0.088 0.000 2.816 119 T HA 0.264 4.613 4.350 -0.001 0.000 0.282 119 T C -1.539 173.057 174.700 -0.174 0.000 0.993 119 T CA -1.590 60.462 62.100 -0.080 0.000 0.994 119 T CB 1.211 70.057 68.868 -0.037 0.000 1.025 119 T HN 0.049 nan 8.240 nan 0.000 0.529 120 P HA -0.044 nan 4.420 nan 0.000 0.215 120 P C 1.683 178.903 177.300 -0.133 0.000 1.153 120 P CA 1.644 64.676 63.100 -0.112 0.000 0.853 120 P CB -0.363 31.294 31.700 -0.071 0.000 0.788 121 A N -0.764 122.000 122.820 -0.094 0.000 1.902 121 A HA -0.144 4.175 4.320 -0.001 0.000 0.217 121 A C 2.334 179.873 177.584 -0.074 0.000 1.181 121 A CA 1.784 53.777 52.037 -0.073 0.000 0.623 121 A CB -1.649 17.323 19.000 -0.047 0.000 0.818 121 A HN 0.034 nan 8.150 nan 0.000 0.443 122 V N -0.485 119.371 119.914 -0.097 0.000 2.358 122 V HA -0.279 3.841 4.120 -0.001 0.000 0.246 122 V C 2.398 178.426 176.094 -0.109 0.000 1.047 122 V CA 2.191 64.443 62.300 -0.081 0.000 1.035 122 V CB -1.103 30.684 31.823 -0.059 0.000 0.658 122 V HN 0.857 nan 8.190 nan 0.000 0.452 123 H N 0.429 119.210 119.070 -0.482 0.000 2.319 123 H HA -0.244 4.312 4.556 -0.001 0.000 0.297 123 H C 2.252 177.484 175.328 -0.160 0.000 1.097 123 H CA 1.671 57.380 56.048 -0.564 0.000 1.285 123 H CB 0.059 29.331 29.762 -0.817 0.000 1.368 123 H HN 0.415 nan 8.280 nan 0.000 0.495 124 A N 0.078 122.864 122.820 -0.057 0.000 1.902 124 A HA -0.176 4.143 4.320 -0.001 0.000 0.217 124 A C 2.615 180.220 177.584 0.035 0.000 1.181 124 A CA 1.830 53.839 52.037 -0.046 0.000 0.623 124 A CB -0.788 18.162 19.000 -0.083 0.000 0.818 124 A HN 0.510 nan 8.150 nan 0.000 0.443 125 S N -0.208 115.512 115.700 0.033 0.000 2.368 125 S HA -0.071 4.399 4.470 -0.001 0.000 0.225 125 S C 1.823 176.506 174.600 0.138 0.000 1.030 125 S CA 1.399 59.636 58.200 0.062 0.000 0.999 125 S CB -0.438 62.778 63.200 0.027 0.000 0.844 125 S HN 0.504 nan 8.310 nan 0.000 0.459 126 L N 1.091 122.414 121.223 0.167 0.000 2.083 126 L HA -0.154 4.186 4.340 -0.001 0.000 0.209 126 L C 2.371 179.417 176.870 0.294 0.000 1.083 126 L CA 1.355 56.362 54.840 0.278 0.000 0.752 126 L CB -0.574 41.670 42.059 0.310 0.000 0.899 126 L HN 0.253 nan 8.230 nan 0.000 0.433 127 D N 0.276 120.821 120.400 0.242 0.000 2.104 127 D HA -0.197 4.443 4.640 -0.001 0.000 0.194 127 D C 2.172 178.552 176.300 0.133 0.000 0.994 127 D CA 1.424 55.544 54.000 0.200 0.000 0.830 127 D CB 0.157 41.077 40.800 0.201 0.000 0.959 127 D HN 0.117 nan 8.370 nan 0.000 0.452 128 K N -0.862 119.611 120.400 0.122 0.000 2.057 128 K HA -0.122 4.198 4.320 -0.001 0.000 0.207 128 K C 2.096 178.761 176.600 0.107 0.000 1.049 128 K CA 0.936 57.275 56.287 0.087 0.000 0.931 128 K CB -0.354 32.192 32.500 0.077 0.000 0.714 128 K HN 0.200 nan 8.250 nan 0.000 0.440 129 F N 2.036 121.992 119.950 0.011 0.000 2.102 129 F HA -0.167 4.360 4.527 -0.000 0.000 0.298 129 F C 1.722 177.509 175.800 -0.022 0.000 1.105 129 F CA 1.338 59.329 58.000 -0.014 0.000 1.239 129 F CB -0.336 38.654 39.000 -0.016 0.000 0.991 129 F HN -0.120 nan 8.300 nan 0.000 0.474 130 L N 0.110 121.240 121.223 -0.156 0.000 2.083 130 L HA -0.206 4.133 4.340 -0.001 0.000 0.209 130 L C 2.813 179.566 176.870 -0.195 0.000 1.083 130 L CA 1.187 55.885 54.840 -0.237 0.000 0.752 130 L CB -1.251 40.802 42.059 -0.011 0.000 0.899 130 L HN 0.296 nan 8.230 nan 0.000 0.433 131 A N -0.739 122.019 122.820 -0.105 0.000 1.933 131 A HA -0.172 4.147 4.320 -0.001 0.000 0.218 131 A C 2.508 180.001 177.584 -0.151 0.000 1.175 131 A CA 2.000 53.980 52.037 -0.095 0.000 0.628 131 A CB -0.497 18.477 19.000 -0.043 0.000 0.814 131 A HN 0.374 nan 8.150 nan 0.000 0.444 132 S N -0.475 115.123 115.700 -0.170 0.000 2.368 132 S HA -0.108 4.362 4.470 -0.001 0.000 0.224 132 S C 1.903 176.351 174.600 -0.254 0.000 1.029 132 S CA 1.324 59.419 58.200 -0.174 0.000 0.988 132 S CB -0.441 62.691 63.200 -0.115 0.000 0.838 132 S HN 0.330 nan 8.310 nan 0.000 0.462 133 V N 1.878 121.560 119.914 -0.387 0.000 2.295 133 V HA -0.178 3.942 4.120 -0.001 0.000 0.246 133 V C 2.449 178.355 176.094 -0.314 0.000 1.049 133 V CA 1.947 64.017 62.300 -0.384 0.000 1.024 133 V CB -0.953 30.552 31.823 -0.529 0.000 0.648 133 V HN 0.431 nan 8.190 nan 0.000 0.447 134 S N -0.333 115.193 115.700 -0.291 0.000 2.359 134 S HA -0.240 4.229 4.470 -0.001 0.000 0.224 134 S C 2.062 176.370 174.600 -0.487 0.000 1.035 134 S CA 2.098 60.078 58.200 -0.368 0.000 1.018 134 S CB -0.517 62.571 63.200 -0.186 0.000 0.876 134 S HN 0.691 nan 8.310 nan 0.000 0.448 135 T N 1.989 116.346 114.554 -0.327 0.000 2.746 135 T HA -0.050 4.299 4.350 -0.001 0.000 0.267 135 T C 1.936 176.470 174.700 -0.276 0.000 1.039 135 T CA 1.193 63.121 62.100 -0.287 0.000 1.142 135 T CB -0.393 68.363 68.868 -0.186 0.000 0.866 135 T HN 0.188 nan 8.240 nan 0.000 0.444 136 V N 1.521 121.289 119.914 -0.243 0.000 2.358 136 V HA -0.082 4.038 4.120 -0.001 0.000 0.246 136 V C 2.462 178.422 176.094 -0.224 0.000 1.047 136 V CA 1.375 63.562 62.300 -0.189 0.000 1.035 136 V CB -0.624 31.111 31.823 -0.147 0.000 0.658 136 V HN 0.454 nan 8.190 nan 0.000 0.452 137 L N 0.662 121.687 121.223 -0.331 0.000 2.191 137 L HA -0.121 4.218 4.340 -0.001 0.000 0.212 137 L C 2.283 178.938 176.870 -0.359 0.000 1.103 137 L CA 1.944 56.564 54.840 -0.366 0.000 0.769 137 L CB -0.735 41.024 42.059 -0.501 0.000 0.908 137 L HN 0.607 nan 8.230 nan 0.000 0.438 138 T N -5.436 108.796 114.554 -0.538 0.000 3.092 138 T HA 0.037 4.387 4.350 -0.001 0.000 0.258 138 T C 1.692 176.234 174.700 -0.264 0.000 1.031 138 T CA 0.373 62.087 62.100 -0.643 0.000 0.925 138 T CB 0.153 68.378 68.868 -1.072 0.000 1.036 138 T HN 0.295 nan 8.240 nan 0.000 0.544 139 S N 1.804 117.413 115.700 -0.153 0.000 2.447 139 S HA 0.045 4.514 4.470 -0.001 0.000 0.233 139 S C 1.539 176.145 174.600 0.010 0.000 1.006 139 S CA 0.203 58.356 58.200 -0.079 0.000 0.957 139 S CB -0.429 62.722 63.200 -0.082 0.000 0.773 139 S HN 0.575 nan 8.310 nan 0.000 0.507 140 K N -0.439 120.002 120.400 0.069 0.000 2.399 140 K HA 0.253 4.572 4.320 -0.001 0.000 0.204 140 K C 0.378 177.040 176.600 0.104 0.000 1.023 140 K CA -0.255 56.069 56.287 0.063 0.000 1.127 140 K CB -0.016 32.479 32.500 -0.009 0.000 0.856 140 K HN 0.248 nan 8.250 nan 0.000 0.514 141 Y N 2.076 122.331 120.300 -0.076 0.000 2.207 141 Y HA -0.214 4.336 4.550 -0.000 0.000 0.287 141 Y C 1.157 177.062 175.900 0.009 0.000 1.156 141 Y CA 1.086 59.161 58.100 -0.042 0.000 1.182 141 Y CB 0.025 38.460 38.460 -0.043 0.000 0.979 141 Y HN 0.150 nan 8.280 nan 0.000 0.521 142 R N 0.000 120.595 120.500 0.158 0.000 2.786 142 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 142 R CA 0.000 56.159 56.100 0.099 0.000 0.921 142 R CB 0.000 30.353 30.300 0.089 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535