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 3o4k_1_B DATA FIRST_RESID 1 DATA SEQUENCE EDPPAcGSIV PRREWRALAS EcRERLTRPV RYVVVSHTAG SHcDTPAScA DATA SEQUENCE QQAQNVQSYH VRNLGWcDVG YNFLIGEDGL VYEGRGWNIK GAHAGPTWNP DATA SEQUENCE ISIGISFMGN YMNRVPPPRA LRAAQNLLAc GVALGALRSN YEVKGHRDVQ DATA SEQUENCE PTLSPGDRLY EIIQTWSHYR A 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.605 176.600 0.008 0.000 1.382 1 E CA 0.000 56.405 56.400 0.008 0.000 0.976 1 E CB 0.000 29.704 29.700 0.007 0.000 0.812 2 D N 1.568 121.973 120.400 0.009 0.000 2.496 2 D HA 0.258 4.897 4.640 -0.001 0.000 0.283 2 D C -1.827 174.478 176.300 0.009 0.000 1.214 2 D CA -1.039 52.965 54.000 0.008 0.000 1.089 2 D CB -0.573 40.232 40.800 0.008 0.000 1.141 2 D HN -0.250 nan 8.370 nan 0.000 0.580 3 P HA 0.186 nan 4.420 nan 0.000 0.268 3 P C -2.146 175.161 177.300 0.013 0.000 1.208 3 P CA -0.577 62.528 63.100 0.008 0.000 0.777 3 P CB -0.538 31.165 31.700 0.005 0.000 0.875 4 P HA 0.198 nan 4.420 nan 0.000 0.000 4 P C -0.610 176.706 177.300 0.027 0.000 0.000 4 P CA -0.439 62.673 63.100 0.021 0.000 0.000 4 P CB 0.400 32.110 31.700 0.017 0.000 0.000 5 A N -0.168 122.678 122.820 0.042 0.000 2.386 5 A HA 0.316 4.635 4.320 -0.001 0.000 0.248 5 A C 0.960 178.569 177.584 0.043 0.000 1.082 5 A CA -0.401 51.672 52.037 0.060 0.000 0.789 5 A CB -0.729 18.333 19.000 0.103 0.000 1.025 5 A HN 0.756 nan 8.150 nan 0.000 0.490 6 c N -0.070 118.556 118.600 0.042 0.000 2.649 6 c HA 0.678 5.247 4.570 -0.001 0.000 0.377 6 c C 1.663 175.762 174.090 0.015 0.000 1.321 6 c CA 0.050 56.389 56.329 0.016 0.000 2.368 6 c CB -0.310 42.199 42.510 -0.003 0.000 2.597 6 c HN 2.479 nan 8.230 nan 0.000 0.678 7 G N 0.516 109.307 108.800 -0.015 0.000 2.184 7 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.264 7 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.264 7 G C 0.461 175.332 174.900 -0.048 0.000 0.975 7 G CA 0.686 45.762 45.100 -0.040 0.000 0.642 7 G HN 2.109 nan 8.290 nan 0.000 0.536 8 S N -0.801 114.882 115.700 -0.029 0.000 3.524 8 S HA -0.217 4.252 4.470 -0.001 0.000 0.377 8 S C 0.660 175.223 174.600 -0.062 0.000 0.949 8 S CA 1.094 59.273 58.200 -0.036 0.000 1.264 8 S CB -1.354 61.821 63.200 -0.041 0.000 0.918 8 S HN 1.050 nan 8.310 nan 0.000 0.517 9 I N 0.735 121.284 120.570 -0.035 0.000 2.496 9 I HA 0.168 4.338 4.170 -0.001 0.000 0.285 9 I C 0.811 176.904 176.117 -0.041 0.000 1.080 9 I CA -0.628 60.647 61.300 -0.041 0.000 1.404 9 I CB 0.729 38.763 38.000 0.057 0.000 1.403 9 I HN 0.027 nan 8.210 nan 0.000 0.539 10 V N 8.736 128.559 119.914 -0.152 0.000 2.446 10 V HA 0.090 4.209 4.120 -0.001 0.000 0.276 10 V C -1.892 174.284 176.094 0.136 0.000 1.030 10 V CA -1.232 61.018 62.300 -0.085 0.000 1.033 10 V CB 0.005 31.626 31.823 -0.337 0.000 0.993 10 V HN 0.611 nan 8.190 nan 0.000 0.477 11 P HA 0.165 nan 4.420 nan 0.000 0.270 11 P C 0.823 178.145 177.300 0.037 0.000 1.223 11 P CA -0.182 62.974 63.100 0.092 0.000 0.785 11 P CB 0.633 32.351 31.700 0.029 0.000 0.923 12 R N 1.457 121.898 120.500 -0.098 0.000 2.115 12 R HA -0.209 4.131 4.340 -0.001 0.000 0.239 12 R C 2.142 177.988 176.300 -0.758 0.000 1.133 12 R CA 1.851 57.621 56.100 -0.551 0.000 0.935 12 R CB -0.464 29.632 30.300 -0.340 0.000 0.853 12 R HN 0.458 nan 8.270 nan 0.000 0.433 13 R N 0.342 120.628 120.500 -0.357 0.000 2.152 13 R HA -0.163 4.177 4.340 -0.001 0.000 0.232 13 R C 2.253 178.452 176.300 -0.168 0.000 1.117 13 R CA 1.328 57.274 56.100 -0.256 0.000 0.981 13 R CB -0.168 30.049 30.300 -0.138 0.000 0.870 13 R HN 0.416 nan 8.270 nan 0.000 0.451 14 E N 0.597 120.744 120.200 -0.087 0.000 2.106 14 E HA -0.161 4.189 4.350 -0.001 0.000 0.192 14 E C 1.153 177.847 176.600 0.157 0.000 0.984 14 E CA 0.998 57.424 56.400 0.043 0.000 0.806 14 E CB 0.003 29.757 29.700 0.090 0.000 0.750 14 E HN 0.556 nan 8.360 nan 0.000 0.458 15 W N 0.474 121.840 121.300 0.110 0.000 3.447 15 W HA 0.320 4.980 4.660 -0.001 0.000 0.348 15 W C -0.641 175.924 176.519 0.076 0.000 1.220 15 W CA -0.414 57.012 57.345 0.135 0.000 1.809 15 W CB -0.416 29.189 29.460 0.241 0.000 1.040 15 W HN -0.068 nan 8.180 nan 0.000 0.735 16 R N 0.715 121.195 120.500 -0.033 0.000 3.264 16 R HA -0.166 4.174 4.340 -0.001 0.000 0.251 16 R C 0.391 176.538 176.300 -0.254 0.000 0.971 16 R CA 0.632 56.669 56.100 -0.106 0.000 0.658 16 R CB -1.974 28.348 30.300 0.036 0.000 1.095 16 R HN 0.307 nan 8.270 nan 0.000 0.443 17 A N 0.858 123.224 122.820 -0.757 0.000 2.351 17 A HA 0.475 4.795 4.320 -0.001 0.000 0.257 17 A C 0.708 178.085 177.584 -0.344 0.000 1.087 17 A CA -0.426 51.090 52.037 -0.868 0.000 0.798 17 A CB 0.470 18.516 19.000 -1.590 0.000 1.033 17 A HN 0.335 nan 8.150 nan 0.000 0.488 18 L N 1.302 122.429 121.223 -0.159 0.000 2.417 18 L HA 0.383 4.723 4.340 -0.001 0.000 0.268 18 L C 1.126 177.945 176.870 -0.086 0.000 1.158 18 L CA -0.322 54.474 54.840 -0.073 0.000 0.819 18 L CB 0.772 42.831 42.059 -0.001 0.000 1.112 18 L HN 0.834 nan 8.230 nan 0.000 0.458 19 A N 2.406 125.187 122.820 -0.064 0.000 2.511 19 A HA 0.200 4.520 4.320 -0.001 0.000 0.242 19 A C 0.338 177.909 177.584 -0.022 0.000 1.069 19 A CA 0.007 52.012 52.037 -0.054 0.000 0.763 19 A CB 0.359 19.335 19.000 -0.039 0.000 1.001 19 A HN 0.661 nan 8.150 nan 0.000 0.498 20 S N 0.521 116.210 115.700 -0.018 0.000 2.580 20 S HA 0.247 4.717 4.470 -0.001 0.000 0.274 20 S C 0.535 175.139 174.600 0.008 0.000 1.329 20 S CA -0.354 57.851 58.200 0.008 0.000 1.036 20 S CB 0.344 63.549 63.200 0.007 0.000 0.919 20 S HN 0.639 nan 8.310 nan 0.000 0.515 21 E N 1.879 122.091 120.200 0.019 0.000 2.603 21 E HA 0.159 4.509 4.350 -0.001 0.000 0.211 21 E C -0.211 176.395 176.600 0.009 0.000 0.995 21 E CA -0.088 56.320 56.400 0.013 0.000 0.990 21 E CB 0.215 29.927 29.700 0.020 0.000 1.036 21 E HN 0.556 nan 8.360 nan 0.000 0.475 22 c N 0.730 119.334 118.600 0.008 0.000 2.604 22 c HA 0.309 4.879 4.570 -0.001 0.000 0.396 22 c C 1.760 175.847 174.090 -0.006 0.000 1.282 22 c CA -0.220 56.106 56.329 -0.005 0.000 2.292 22 c CB 0.437 42.941 42.510 -0.010 0.000 2.633 22 c HN 0.399 nan 8.230 nan 0.000 0.620 23 R N -0.347 120.146 120.500 -0.012 0.000 2.573 23 R HA 0.101 4.441 4.340 -0.001 0.000 0.224 23 R C 0.020 176.315 176.300 -0.008 0.000 0.904 23 R CA -0.272 55.824 56.100 -0.007 0.000 0.995 23 R CB 0.141 30.437 30.300 -0.006 0.000 1.430 23 R HN 0.717 nan 8.270 nan 0.000 0.631 24 E N 2.524 122.713 120.200 -0.018 0.000 2.415 24 E HA 0.018 4.368 4.350 -0.001 0.000 0.263 24 E C -0.373 176.225 176.600 -0.004 0.000 0.995 24 E CA 0.640 57.030 56.400 -0.018 0.000 0.915 24 E CB 0.669 30.347 29.700 -0.036 0.000 0.951 24 E HN 0.043 nan 8.360 nan 0.000 0.449 25 R N 2.612 123.116 120.500 0.007 0.000 2.732 25 R HA 0.501 4.841 4.340 -0.001 0.000 0.278 25 R C -0.291 176.031 176.300 0.036 0.000 0.976 25 R CA -0.850 55.266 56.100 0.026 0.000 0.963 25 R CB 1.174 31.493 30.300 0.031 0.000 1.150 25 R HN 0.334 nan 8.270 nan 0.000 0.478 26 L N 0.434 121.693 121.223 0.061 0.000 2.375 26 L HA 0.395 4.734 4.340 -0.001 0.000 0.268 26 L C 0.135 177.050 176.870 0.076 0.000 1.058 26 L CA -0.524 54.363 54.840 0.078 0.000 0.803 26 L CB 1.818 43.949 42.059 0.120 0.000 1.212 26 L HN 0.556 nan 8.230 nan 0.000 0.451 27 T N 1.475 116.072 114.554 0.071 0.000 3.029 27 T HA 0.293 4.642 4.350 -0.001 0.000 0.346 27 T C -0.082 174.658 174.700 0.066 0.000 1.211 27 T CA -0.689 61.447 62.100 0.059 0.000 1.009 27 T CB -0.024 68.870 68.868 0.043 0.000 1.084 27 T HN 0.478 nan 8.240 nan 0.000 0.536 28 R N 3.070 123.612 120.500 0.070 0.000 2.643 28 R HA 0.418 4.758 4.340 -0.001 0.000 0.270 28 R C -2.345 173.973 176.300 0.029 0.000 1.061 28 R CA -1.355 54.780 56.100 0.057 0.000 1.107 28 R CB -0.498 29.832 30.300 0.050 0.000 0.999 28 R HN 0.217 nan 8.270 nan 0.000 0.460 29 P HA 0.044 nan 4.420 nan 0.000 0.276 29 P C -0.609 176.721 177.300 0.050 0.000 1.230 29 P CA -0.390 62.719 63.100 0.015 0.000 0.776 29 P CB 1.097 32.798 31.700 0.001 0.000 0.888 30 V N 4.651 124.609 119.914 0.074 0.000 2.686 30 V HA 0.224 4.344 4.120 -0.001 0.000 0.295 30 V C 2.011 178.169 176.094 0.107 0.000 1.057 30 V CA -0.195 62.178 62.300 0.121 0.000 1.012 30 V CB 1.155 33.090 31.823 0.186 0.000 1.006 30 V HN 0.613 nan 8.190 nan 0.000 0.477 31 R N 1.629 122.188 120.500 0.098 0.000 2.254 31 R HA 0.175 4.514 4.340 -0.001 0.000 0.195 31 R C -0.531 175.661 176.300 -0.180 0.000 0.957 31 R CA 0.473 56.540 56.100 -0.055 0.000 1.024 31 R CB 0.277 30.474 30.300 -0.171 0.000 0.952 31 R HN 0.689 nan 8.270 nan 0.000 0.484 32 Y N -1.460 118.995 120.300 0.259 0.000 2.536 32 Y HA 0.497 5.047 4.550 -0.000 0.000 0.347 32 Y C -0.817 175.233 175.900 0.250 0.000 1.000 32 Y CA -1.070 57.208 58.100 0.296 0.000 1.051 32 Y CB 2.437 41.138 38.460 0.402 0.000 1.259 32 Y HN -0.409 nan 8.280 nan 0.000 0.468 33 V N 3.261 123.422 119.914 0.413 0.000 2.524 33 V HA 0.433 4.553 4.120 -0.001 0.000 0.297 33 V C -1.065 175.160 176.094 0.219 0.000 1.035 33 V CA -0.850 61.612 62.300 0.270 0.000 0.867 33 V CB 1.658 33.605 31.823 0.207 0.000 1.004 33 V HN 0.527 nan 8.190 nan 0.000 0.426 34 V N 5.701 125.703 119.914 0.146 0.000 2.398 34 V HA 0.484 4.604 4.120 -0.001 0.000 0.286 34 V C -0.076 176.042 176.094 0.040 0.000 1.026 34 V CA -0.646 61.689 62.300 0.059 0.000 0.868 34 V CB 1.926 33.783 31.823 0.055 0.000 0.982 34 V HN 0.585 nan 8.190 nan 0.000 0.443 35 V N 4.957 124.915 119.914 0.074 0.000 2.370 35 V HA 0.651 4.771 4.120 -0.001 0.000 0.279 35 V C 0.316 176.490 176.094 0.132 0.000 1.029 35 V CA -0.075 62.301 62.300 0.125 0.000 0.870 35 V CB 1.416 33.316 31.823 0.129 0.000 0.984 35 V HN 1.062 nan 8.190 nan 0.000 0.451 36 S N 3.396 119.193 115.700 0.161 0.000 2.704 36 S HA 0.781 5.251 4.470 -0.001 0.000 0.296 36 S C -0.935 173.879 174.600 0.357 0.000 1.138 36 S CA -0.819 57.536 58.200 0.258 0.000 0.875 36 S CB 2.296 65.616 63.200 0.199 0.000 1.151 36 S HN 0.940 nan 8.310 nan 0.000 0.500 37 H N -1.204 118.017 119.070 0.252 0.000 2.621 37 H HA 0.559 5.115 4.556 -0.001 0.000 0.360 37 H C 0.803 176.238 175.328 0.180 0.000 1.163 37 H CA -0.209 56.001 56.048 0.270 0.000 1.194 37 H CB 0.739 30.724 29.762 0.371 0.000 1.649 37 H HN 0.767 nan 8.280 nan 0.000 0.532 38 T N -1.533 113.012 114.554 -0.015 0.000 3.055 38 T HA 0.161 4.511 4.350 -0.001 0.000 0.265 38 T C 1.381 175.960 174.700 -0.202 0.000 1.111 38 T CA 0.818 62.897 62.100 -0.034 0.000 1.118 38 T CB -0.640 68.207 68.868 -0.034 0.000 0.909 38 T HN 1.323 nan 8.240 nan 0.000 0.501 39 A N 0.107 122.555 122.820 -0.619 0.000 2.847 39 A HA 0.054 4.374 4.320 -0.001 0.000 0.263 39 A C 0.905 178.323 177.584 -0.275 0.000 1.391 39 A CA 1.075 52.768 52.037 -0.574 0.000 0.866 39 A CB -2.125 16.655 19.000 -0.366 0.000 1.057 39 A HN 1.231 nan 8.150 nan 0.000 0.673 40 G N -1.322 107.339 108.800 -0.233 0.000 2.971 40 G HA2 0.628 4.588 3.960 -0.001 0.000 0.235 40 G HA3 0.628 4.588 3.960 -0.001 0.000 0.235 40 G C 0.108 174.892 174.900 -0.193 0.000 1.351 40 G CA 0.282 45.270 45.100 -0.187 0.000 1.039 40 G HN 0.860 nan 8.290 nan 0.000 0.563 41 S N -0.099 115.488 115.700 -0.189 0.000 2.576 41 S HA 0.359 4.829 4.470 -0.001 0.000 0.276 41 S C -0.031 174.466 174.600 -0.173 0.000 1.339 41 S CA -0.296 57.764 58.200 -0.234 0.000 1.039 41 S CB 0.545 63.612 63.200 -0.222 0.000 0.902 41 S HN 0.789 nan 8.310 nan 0.000 0.516 42 H N -1.244 117.763 119.070 -0.106 0.000 2.508 42 H HA 0.745 5.301 4.556 -0.001 0.000 0.344 42 H C -0.141 175.161 175.328 -0.044 0.000 1.192 42 H CA -1.508 54.499 56.048 -0.068 0.000 1.290 42 H CB 0.231 29.958 29.762 -0.059 0.000 1.571 42 H HN 0.720 nan 8.280 nan 0.000 0.555 43 c N 1.499 120.237 118.600 0.230 0.000 2.888 43 c HA 0.504 5.073 4.570 -0.001 0.000 0.308 43 c C -0.129 174.033 174.090 0.119 0.000 1.213 43 c CA -0.428 55.984 56.329 0.139 0.000 1.461 43 c CB 1.912 44.427 42.510 0.009 0.000 1.934 43 c HN 1.061 nan 8.230 nan 0.000 0.474 44 D N 0.420 120.878 120.400 0.096 0.000 2.540 44 D HA 0.179 4.819 4.640 -0.001 0.000 0.229 44 D C 0.214 176.553 176.300 0.066 0.000 1.250 44 D CA 0.332 54.374 54.000 0.070 0.000 0.817 44 D CB 0.368 41.196 40.800 0.047 0.000 1.060 44 D HN 0.923 nan 8.370 nan 0.000 0.508 45 T N -3.850 110.744 114.554 0.067 0.000 2.903 45 T HA 0.457 4.806 4.350 -0.001 0.000 0.299 45 T C -2.458 172.296 174.700 0.091 0.000 1.093 45 T CA -1.654 60.488 62.100 0.070 0.000 1.002 45 T CB 2.530 71.431 68.868 0.056 0.000 1.127 45 T HN -0.441 nan 8.240 nan 0.000 0.488 46 P HA -0.113 nan 4.420 nan 0.000 0.216 46 P C 1.676 179.062 177.300 0.143 0.000 1.154 46 P CA 1.958 65.154 63.100 0.161 0.000 0.865 46 P CB -0.167 31.605 31.700 0.120 0.000 0.789 47 A N -0.208 122.669 122.820 0.094 0.000 1.873 47 A HA -0.191 4.129 4.320 -0.001 0.000 0.215 47 A C 2.389 180.002 177.584 0.048 0.000 1.186 47 A CA 2.423 54.505 52.037 0.075 0.000 0.616 47 A CB -1.624 17.410 19.000 0.056 0.000 0.823 47 A HN 0.338 nan 8.150 nan 0.000 0.442 48 S N -1.069 114.650 115.700 0.033 0.000 2.383 48 S HA -0.171 4.299 4.470 -0.001 0.000 0.227 48 S C 1.906 176.476 174.600 -0.049 0.000 1.026 48 S CA 1.348 59.549 58.200 0.001 0.000 0.981 48 S CB -1.196 62.013 63.200 0.015 0.000 0.818 48 S HN 0.546 nan 8.310 nan 0.000 0.472 49 c N 1.939 120.502 118.600 -0.061 0.000 2.450 49 c HA 0.346 4.916 4.570 -0.001 0.000 0.279 49 c C 3.258 177.082 174.090 -0.445 0.000 1.335 49 c CA 0.367 56.551 56.329 -0.242 0.000 1.749 49 c CB -1.620 40.783 42.510 -0.178 0.000 1.963 49 c HN 0.762 nan 8.230 nan 0.000 0.501 50 A N -0.039 122.690 122.820 -0.152 0.000 1.969 50 A HA -0.208 4.112 4.320 -0.001 0.000 0.218 50 A C 2.073 179.634 177.584 -0.038 0.000 1.169 50 A CA 1.878 53.901 52.037 -0.023 0.000 0.635 50 A CB -0.542 18.602 19.000 0.241 0.000 0.810 50 A HN 0.570 nan 8.150 nan 0.000 0.445 51 Q N -0.679 119.096 119.800 -0.040 0.000 2.119 51 Q HA -0.177 4.163 4.340 -0.001 0.000 0.201 51 Q C 2.112 178.057 176.000 -0.091 0.000 0.972 51 Q CA 2.056 57.845 55.803 -0.023 0.000 0.847 51 Q CB -0.308 28.421 28.738 -0.016 0.000 0.903 51 Q HN 0.574 nan 8.270 nan 0.000 0.433 52 Q N -0.520 119.174 119.800 -0.176 0.000 2.123 52 Q HA 0.081 4.420 4.340 -0.001 0.000 0.199 52 Q C 1.783 177.604 176.000 -0.298 0.000 0.966 52 Q CA 1.676 57.352 55.803 -0.211 0.000 0.845 52 Q CB -0.565 28.043 28.738 -0.217 0.000 0.907 52 Q HN 0.454 nan 8.270 nan 0.000 0.439 53 A N -0.093 122.430 122.820 -0.495 0.000 1.930 53 A HA -0.199 4.120 4.320 -0.001 0.000 0.217 53 A C 2.017 179.291 177.584 -0.518 0.000 1.175 53 A CA 1.420 52.999 52.037 -0.762 0.000 0.627 53 A CB -0.459 17.659 19.000 -1.469 0.000 0.815 53 A HN 0.473 nan 8.150 nan 0.000 0.443 54 Q N -0.487 119.227 119.800 -0.145 0.000 2.079 54 Q HA -0.182 4.158 4.340 -0.001 0.000 0.200 54 Q C 1.786 177.825 176.000 0.065 0.000 0.974 54 Q CA 1.513 57.434 55.803 0.197 0.000 0.840 54 Q CB -0.159 28.708 28.738 0.215 0.000 0.898 54 Q HN 0.656 nan 8.270 nan 0.000 0.430 55 N N -0.214 118.467 118.700 -0.032 0.000 2.084 55 N HA -0.134 4.605 4.740 -0.001 0.000 0.190 55 N C 1.810 177.282 175.510 -0.064 0.000 1.030 55 N CA 1.076 54.099 53.050 -0.045 0.000 0.849 55 N CB -0.495 37.943 38.487 -0.083 0.000 1.012 55 N HN 0.019 nan 8.380 nan 0.000 0.423 56 V N 1.374 121.212 119.914 -0.128 0.000 2.295 56 V HA -0.235 3.884 4.120 -0.001 0.000 0.246 56 V C 2.523 178.454 176.094 -0.271 0.000 1.049 56 V CA 1.696 63.882 62.300 -0.190 0.000 1.024 56 V CB -0.636 31.096 31.823 -0.152 0.000 0.648 56 V HN 0.406 nan 8.190 nan 0.000 0.447 57 Q N -0.232 119.507 119.800 -0.101 0.000 2.050 57 Q HA -0.245 4.094 4.340 -0.001 0.000 0.202 57 Q C 2.490 178.513 176.000 0.039 0.000 0.980 57 Q CA 2.190 58.017 55.803 0.040 0.000 0.840 57 Q CB -0.298 28.625 28.738 0.308 0.000 0.898 57 Q HN 0.585 nan 8.270 nan 0.000 0.424 58 S N -0.695 115.039 115.700 0.056 0.000 2.374 58 S HA -0.225 4.245 4.470 -0.001 0.000 0.227 58 S C 1.756 176.379 174.600 0.039 0.000 1.037 58 S CA 1.436 59.669 58.200 0.054 0.000 1.024 58 S CB -0.536 62.699 63.200 0.057 0.000 0.861 58 S HN 0.651 nan 8.310 nan 0.000 0.456 59 Y N 1.502 121.732 120.300 -0.117 0.000 2.163 59 Y HA -0.080 4.470 4.550 -0.001 0.000 0.288 59 Y C 2.118 177.946 175.900 -0.120 0.000 1.136 59 Y CA 2.119 60.145 58.100 -0.125 0.000 1.147 59 Y CB -0.930 37.444 38.460 -0.144 0.000 0.987 59 Y HN 0.548 nan 8.280 nan 0.000 0.509 60 H N -2.005 116.855 119.070 -0.351 0.000 2.389 60 H HA -0.103 4.453 4.556 -0.001 0.000 0.299 60 H C 2.195 177.266 175.328 -0.429 0.000 1.081 60 H CA 1.171 56.838 56.048 -0.635 0.000 1.345 60 H CB 0.137 29.753 29.762 -0.243 0.000 1.393 60 H HN 0.227 nan 8.280 nan 0.000 0.520 61 V N 0.683 120.576 119.914 -0.036 0.000 2.300 61 V HA -0.136 3.984 4.120 -0.001 0.000 0.241 61 V C 2.252 178.311 176.094 -0.059 0.000 1.034 61 V CA 1.421 63.723 62.300 0.003 0.000 1.021 61 V CB -0.238 31.622 31.823 0.061 0.000 0.662 61 V HN 0.298 nan 8.190 nan 0.000 0.458 62 R N 0.389 120.852 120.500 -0.062 0.000 2.073 62 R HA -0.059 4.280 4.340 -0.001 0.000 0.229 62 R C 2.116 178.351 176.300 -0.108 0.000 1.120 62 R CA 1.571 57.638 56.100 -0.056 0.000 0.967 62 R CB -0.289 30.000 30.300 -0.018 0.000 0.862 62 R HN 0.508 nan 8.270 nan 0.000 0.436 63 N N 0.342 118.921 118.700 -0.202 0.000 2.368 63 N HA 0.017 4.756 4.740 -0.001 0.000 0.178 63 N C 1.709 176.993 175.510 -0.377 0.000 1.021 63 N CA 0.875 53.767 53.050 -0.262 0.000 0.875 63 N CB 0.141 38.471 38.487 -0.261 0.000 1.020 63 N HN 0.131 nan 8.380 nan 0.000 0.433 64 L N 0.012 120.867 121.223 -0.614 0.000 2.558 64 L HA 0.231 4.571 4.340 -0.001 0.000 0.225 64 L C 0.984 177.613 176.870 -0.402 0.000 1.128 64 L CA 0.198 54.629 54.840 -0.682 0.000 0.868 64 L CB -0.284 40.946 42.059 -1.382 0.000 1.006 64 L HN 0.197 nan 8.230 nan 0.000 0.454 65 G N -0.909 107.751 108.800 -0.234 0.000 2.179 65 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.257 65 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.257 65 G C -0.126 174.869 174.900 0.157 0.000 1.010 65 G CA -0.276 44.807 45.100 -0.027 0.000 0.736 65 G HN 0.158 nan 8.290 nan 0.000 0.513 66 W N -0.757 120.506 121.300 -0.062 0.000 2.129 66 W HA 0.496 5.156 4.660 -0.001 0.000 0.349 66 W C 1.971 178.476 176.519 -0.023 0.000 1.279 66 W CA -0.977 56.337 57.345 -0.053 0.000 1.306 66 W CB -0.290 29.127 29.460 -0.073 0.000 1.140 66 W HN 0.517 nan 8.180 nan 0.000 0.613 67 c N -1.351 117.366 118.600 0.194 0.000 2.456 67 c HA 0.046 4.615 4.570 -0.001 0.000 0.279 67 c C 0.376 174.535 174.090 0.116 0.000 1.427 67 c CA 0.753 57.144 56.329 0.103 0.000 1.778 67 c CB -1.291 41.242 42.510 0.039 0.000 1.842 67 c HN 0.613 nan 8.230 nan 0.000 0.531 68 D N -2.057 118.452 120.400 0.182 0.000 2.804 68 D HA 0.211 4.850 4.640 -0.001 0.000 0.309 68 D C -1.026 175.453 176.300 0.299 0.000 1.311 68 D CA -0.335 53.777 54.000 0.187 0.000 0.765 68 D CB 1.175 42.044 40.800 0.116 0.000 1.293 68 D HN 0.068 nan 8.370 nan 0.000 0.434 69 V N 1.358 121.453 119.914 0.301 0.000 2.788 69 V HA 0.419 4.539 4.120 -0.001 0.000 0.307 69 V C 1.626 177.928 176.094 0.347 0.000 1.069 69 V CA 1.442 63.980 62.300 0.397 0.000 1.173 69 V CB 0.950 32.949 31.823 0.294 0.000 0.925 69 V HN 0.704 nan 8.190 nan 0.000 0.492 70 G N 5.401 114.461 108.800 0.433 0.000 2.440 70 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.218 70 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.218 70 G C 0.289 175.144 174.900 -0.074 0.000 1.154 70 G CA 0.687 45.764 45.100 -0.038 0.000 0.767 70 G HN 0.748 nan 8.290 nan 0.000 0.552 71 Y N 0.815 121.260 120.300 0.241 0.000 2.497 71 Y HA 0.178 4.728 4.550 -0.001 0.000 0.334 71 Y C 1.616 177.482 175.900 -0.058 0.000 1.199 71 Y CA -0.611 57.538 58.100 0.081 0.000 1.425 71 Y CB 0.361 38.856 38.460 0.058 0.000 1.291 71 Y HN -0.043 nan 8.280 nan 0.000 0.562 72 N N 1.200 119.889 118.700 -0.019 0.000 2.270 72 N HA -0.035 4.705 4.740 -0.001 0.000 0.181 72 N C -0.792 174.205 175.510 -0.854 0.000 1.016 72 N CA 1.160 53.974 53.050 -0.394 0.000 0.870 72 N CB 0.108 38.405 38.487 -0.317 0.000 0.979 72 N HN 0.411 nan 8.380 nan 0.000 0.431 73 F N -0.325 119.579 119.950 -0.077 0.000 2.641 73 F HA 0.417 4.944 4.527 -0.001 0.000 0.308 73 F C -0.942 174.793 175.800 -0.108 0.000 1.105 73 F CA -0.845 57.083 58.000 -0.120 0.000 0.964 73 F CB 1.258 40.106 39.000 -0.253 0.000 1.294 73 F HN -0.335 nan 8.300 nan 0.000 0.442 74 L N 4.158 125.442 121.223 0.101 0.000 2.346 74 L HA 0.624 4.964 4.340 -0.001 0.000 0.276 74 L C -0.917 175.929 176.870 -0.040 0.000 1.006 74 L CA -0.489 54.314 54.840 -0.061 0.000 0.817 74 L CB 1.612 43.596 42.059 -0.126 0.000 1.272 74 L HN 0.298 nan 8.230 nan 0.000 0.421 75 I N 1.938 122.377 120.570 -0.219 0.000 2.362 75 I HA 0.529 4.698 4.170 -0.001 0.000 0.289 75 I C 0.681 176.737 176.117 -0.102 0.000 0.994 75 I CA -0.305 60.836 61.300 -0.265 0.000 1.158 75 I CB 1.068 38.562 38.000 -0.844 0.000 1.315 75 I HN 0.639 nan 8.210 nan 0.000 0.451 76 G N 4.277 113.119 108.800 0.071 0.000 2.488 76 G HA2 0.410 4.369 3.960 -0.001 0.000 0.318 76 G HA3 0.410 4.369 3.960 -0.001 0.000 0.318 76 G C 0.363 175.334 174.900 0.117 0.000 1.188 76 G CA -0.317 44.840 45.100 0.094 0.000 0.944 76 G HN 0.675 nan 8.290 nan 0.000 0.495 77 E N -0.254 120.023 120.200 0.130 0.000 2.481 77 E HA -0.065 4.284 4.350 -0.001 0.000 0.195 77 E C 1.001 177.657 176.600 0.093 0.000 1.047 77 E CA 0.449 56.924 56.400 0.125 0.000 0.867 77 E CB 0.312 30.081 29.700 0.115 0.000 0.858 77 E HN 0.637 nan 8.360 nan 0.000 0.513 78 D N -0.021 120.441 120.400 0.104 0.000 2.363 78 D HA -0.037 4.603 4.640 -0.001 0.000 0.226 78 D C 1.324 177.669 176.300 0.076 0.000 1.020 78 D CA 0.778 54.834 54.000 0.093 0.000 0.892 78 D CB -0.084 40.790 40.800 0.123 0.000 0.900 78 D HN 0.175 nan 8.370 nan 0.000 0.531 79 G N -0.156 108.689 108.800 0.075 0.000 2.143 79 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.249 79 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.249 79 G C -0.031 174.878 174.900 0.015 0.000 0.981 79 G CA 0.365 45.491 45.100 0.044 0.000 0.665 79 G HN 0.415 nan 8.290 nan 0.000 0.528 80 L N -0.193 121.049 121.223 0.030 0.000 2.322 80 L HA 0.780 5.120 4.340 -0.001 0.000 0.269 80 L C 0.435 177.247 176.870 -0.096 0.000 1.012 80 L CA -1.456 53.341 54.840 -0.071 0.000 0.815 80 L CB 2.000 43.966 42.059 -0.155 0.000 1.295 80 L HN -0.086 nan 8.230 nan 0.000 0.438 81 V N 0.924 120.713 119.914 -0.210 0.000 2.483 81 V HA 0.352 4.472 4.120 -0.001 0.000 0.295 81 V C -1.006 174.922 176.094 -0.276 0.000 1.035 81 V CA -0.536 61.678 62.300 -0.143 0.000 0.896 81 V CB 1.466 33.200 31.823 -0.148 0.000 0.986 81 V HN 0.394 nan 8.190 nan 0.000 0.447 82 Y N 1.796 122.095 120.300 -0.002 0.000 2.335 82 Y HA 0.360 4.909 4.550 -0.000 0.000 0.338 82 Y C 0.553 176.558 175.900 0.175 0.000 0.977 82 Y CA -0.536 57.578 58.100 0.023 0.000 1.114 82 Y CB 1.361 39.651 38.460 -0.284 0.000 1.182 82 Y HN 0.662 nan 8.280 nan 0.000 0.463 83 E N 2.484 122.926 120.200 0.403 0.000 2.351 83 E HA 0.231 4.581 4.350 -0.001 0.000 0.266 83 E C 0.164 176.943 176.600 0.299 0.000 1.031 83 E CA 0.144 56.727 56.400 0.304 0.000 0.911 83 E CB 0.580 30.430 29.700 0.249 0.000 0.986 83 E HN 0.948 nan 8.360 nan 0.000 0.446 84 G N 4.186 112.949 108.800 -0.063 0.000 3.387 84 G HA2 0.020 3.979 3.960 -0.001 0.000 0.195 84 G HA3 0.020 3.979 3.960 -0.001 0.000 0.195 84 G C 0.713 175.561 174.900 -0.085 0.000 1.853 84 G CA -0.356 44.764 45.100 0.034 0.000 0.879 84 G HN 0.572 nan 8.290 nan 0.000 0.651 85 R N 0.375 120.766 120.500 -0.181 0.000 2.299 85 R HA 0.264 4.604 4.340 -0.001 0.000 0.197 85 R C 1.326 177.458 176.300 -0.280 0.000 0.971 85 R CA 0.588 56.596 56.100 -0.154 0.000 1.030 85 R CB -0.206 30.042 30.300 -0.086 0.000 0.932 85 R HN 0.760 nan 8.270 nan 0.000 0.477 86 G N 0.251 108.658 108.800 -0.656 0.000 2.632 86 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.224 86 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.224 86 G C 0.070 174.649 174.900 -0.534 0.000 1.341 86 G CA -0.087 44.555 45.100 -0.763 0.000 0.880 86 G HN 0.380 nan 8.290 nan 0.000 0.566 87 W N 0.136 121.476 121.300 0.066 0.000 2.453 87 W HA 0.113 4.773 4.660 -0.000 0.000 0.289 87 W C 2.568 179.135 176.519 0.080 0.000 1.215 87 W CA 0.737 58.177 57.345 0.159 0.000 1.297 87 W CB -0.049 29.525 29.460 0.190 0.000 1.113 87 W HN 0.463 nan 8.180 nan 0.000 0.551 88 N N 0.045 118.905 118.700 0.266 0.000 2.424 88 N HA 0.022 4.761 4.740 -0.001 0.000 0.178 88 N C 0.264 175.830 175.510 0.094 0.000 1.060 88 N CA 0.799 53.947 53.050 0.163 0.000 0.901 88 N CB 0.333 38.898 38.487 0.131 0.000 0.979 88 N HN -0.016 nan 8.380 nan 0.000 0.451 89 I N 1.712 122.315 120.570 0.054 0.000 2.354 89 I HA 0.146 4.315 4.170 -0.001 0.000 0.292 89 I C 0.698 176.826 176.117 0.019 0.000 0.989 89 I CA -0.994 60.319 61.300 0.021 0.000 1.188 89 I CB 1.479 39.474 38.000 -0.009 0.000 1.342 89 I HN -0.102 nan 8.210 nan 0.000 0.457 90 K N 4.575 124.985 120.400 0.018 0.000 2.451 90 K HA 0.281 4.600 4.320 -0.001 0.000 0.280 90 K C 0.366 176.955 176.600 -0.017 0.000 1.020 90 K CA 0.006 56.303 56.287 0.016 0.000 1.008 90 K CB 0.666 33.159 32.500 -0.011 0.000 0.917 90 K HN 0.853 nan 8.250 nan 0.000 0.478 91 G N 1.789 110.607 108.800 0.030 0.000 2.537 91 G HA2 0.574 4.534 3.960 -0.001 0.000 0.297 91 G HA3 0.574 4.534 3.960 -0.001 0.000 0.297 91 G C -1.112 173.673 174.900 -0.193 0.000 1.310 91 G CA -0.581 44.529 45.100 0.017 0.000 1.027 91 G HN 0.730 nan 8.290 nan 0.000 0.505 92 A N -0.526 122.123 122.820 -0.284 0.000 2.943 92 A HA 0.619 4.938 4.320 -0.001 0.000 0.327 92 A C -0.098 177.224 177.584 -0.437 0.000 1.141 92 A CA -0.252 51.439 52.037 -0.577 0.000 0.773 92 A CB -0.047 18.307 19.000 -1.077 0.000 1.143 92 A HN 1.021 nan 8.150 nan 0.000 0.463 93 H N -2.062 116.905 119.070 -0.172 0.000 3.899 93 H HA 0.548 5.103 4.556 -0.001 0.000 0.260 93 H C 0.573 175.884 175.328 -0.029 0.000 1.122 93 H CA 0.676 56.686 56.048 -0.063 0.000 1.165 93 H CB 0.555 30.347 29.762 0.050 0.000 1.503 93 H HN 0.540 nan 8.280 nan 0.000 0.671 94 A N 0.893 123.548 122.820 -0.275 0.000 2.605 94 A HA 0.705 5.024 4.320 -0.001 0.000 0.292 94 A C 1.043 178.678 177.584 0.085 0.000 1.055 94 A CA 0.148 52.196 52.037 0.018 0.000 0.969 94 A CB -0.391 18.670 19.000 0.101 0.000 1.236 94 A HN 1.044 nan 8.150 nan 0.000 0.534 95 G N 0.493 109.284 108.800 -0.016 0.000 2.795 95 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.664 95 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.664 95 G C -1.393 173.492 174.900 -0.025 0.000 1.381 95 G CA -0.211 44.896 45.100 0.011 0.000 0.853 95 G HN 0.152 nan 8.290 nan 0.000 0.545 96 P HA -0.074 nan 4.420 nan 0.000 0.220 96 P C 1.657 178.902 177.300 -0.092 0.000 1.148 96 P CA 2.297 65.354 63.100 -0.072 0.000 0.803 96 P CB -0.112 31.553 31.700 -0.058 0.000 0.782 97 T N -1.875 112.623 114.554 -0.094 0.000 2.809 97 T HA -0.076 4.274 4.350 -0.001 0.000 0.260 97 T C 1.429 175.885 174.700 -0.407 0.000 1.039 97 T CA 1.153 63.090 62.100 -0.272 0.000 1.141 97 T CB -0.796 67.866 68.868 -0.343 0.000 0.869 97 T HN 0.191 nan 8.240 nan 0.000 0.437 98 W N 1.701 122.947 121.300 -0.090 0.000 2.737 98 W HA 0.241 4.900 4.660 -0.001 0.000 0.262 98 W C 2.048 178.513 176.519 -0.091 0.000 1.282 98 W CA -0.524 56.768 57.345 -0.089 0.000 1.386 98 W CB -0.325 29.092 29.460 -0.071 0.000 1.099 98 W HN 0.129 nan 8.180 nan 0.000 0.621 99 N N 0.653 119.351 118.700 -0.004 0.000 2.166 99 N HA -0.108 4.632 4.740 -0.001 0.000 0.186 99 N C -1.130 174.373 175.510 -0.012 0.000 1.019 99 N CA 1.277 54.248 53.050 -0.132 0.000 0.856 99 N CB -1.861 36.476 38.487 -0.251 0.000 0.993 99 N HN 0.127 nan 8.380 nan 0.000 0.426 100 P HA 0.090 nan 4.420 nan 0.000 0.236 100 P C 1.072 178.409 177.300 0.061 0.000 1.177 100 P CA 0.663 63.767 63.100 0.006 0.000 0.773 100 P CB -0.039 31.640 31.700 -0.035 0.000 0.878 101 I N -4.868 115.762 120.570 0.100 0.000 4.154 101 I HA 0.332 4.502 4.170 -0.001 0.000 0.334 101 I C 0.150 176.475 176.117 0.346 0.000 1.371 101 I CA -0.364 61.048 61.300 0.186 0.000 1.110 101 I CB 0.254 38.336 38.000 0.138 0.000 1.085 101 I HN -0.189 nan 8.210 nan 0.000 0.398 102 S N 0.613 116.527 115.700 0.355 0.000 2.667 102 S HA 0.682 5.151 4.470 -0.001 0.000 0.292 102 S C -0.795 174.027 174.600 0.370 0.000 1.126 102 S CA -0.769 57.689 58.200 0.431 0.000 0.881 102 S CB 2.510 66.028 63.200 0.530 0.000 1.132 102 S HN 0.066 nan 8.310 nan 0.000 0.492 103 I N 1.572 122.332 120.570 0.318 0.000 2.354 103 I HA 0.474 4.644 4.170 -0.001 0.000 0.292 103 I C 0.657 176.804 176.117 0.050 0.000 0.989 103 I CA -0.223 61.218 61.300 0.235 0.000 1.188 103 I CB 0.897 39.081 38.000 0.307 0.000 1.342 103 I HN 1.008 nan 8.210 nan 0.000 0.457 104 G N 7.684 116.323 108.800 -0.267 0.000 2.347 104 G HA2 0.618 4.578 3.960 -0.001 0.000 0.314 104 G HA3 0.618 4.578 3.960 -0.001 0.000 0.314 104 G C -0.350 174.417 174.900 -0.221 0.000 1.126 104 G CA -0.411 44.239 45.100 -0.750 0.000 0.929 104 G HN 0.619 nan 8.290 nan 0.000 0.441 105 I N 0.334 120.856 120.570 -0.080 0.000 2.377 105 I HA 0.773 4.943 4.170 -0.001 0.000 0.293 105 I C -0.314 175.750 176.117 -0.089 0.000 0.987 105 I CA -0.726 60.558 61.300 -0.026 0.000 1.185 105 I CB 2.372 40.380 38.000 0.014 0.000 1.341 105 I HN 0.289 nan 8.210 nan 0.000 0.455 106 S N 5.751 121.296 115.700 -0.259 0.000 2.519 106 S HA 0.601 5.071 4.470 -0.001 0.000 0.309 106 S C -0.851 173.621 174.600 -0.213 0.000 1.100 106 S CA -0.531 57.463 58.200 -0.344 0.000 1.059 106 S CB 0.655 63.106 63.200 -1.249 0.000 1.008 106 S HN 0.494 nan 8.310 nan 0.000 0.478 107 F N 4.299 124.230 119.950 -0.032 0.000 2.445 107 F HA 0.338 4.865 4.527 -0.001 0.000 0.359 107 F C 1.027 176.937 175.800 0.182 0.000 1.101 107 F CA -0.377 57.673 58.000 0.084 0.000 1.177 107 F CB 0.801 39.825 39.000 0.041 0.000 1.110 107 F HN 0.328 nan 8.300 nan 0.000 0.522 108 M N 4.308 124.028 119.600 0.201 0.000 2.350 108 M HA 0.389 4.869 4.480 -0.001 0.000 0.338 108 M C 0.489 176.892 176.300 0.172 0.000 1.559 108 M CA 0.252 55.607 55.300 0.091 0.000 1.217 108 M CB -0.343 32.224 32.600 -0.054 0.000 1.808 108 M HN 0.866 nan 8.290 nan 0.000 0.458 109 G N 2.471 111.280 108.800 0.017 0.000 2.361 109 G HA2 -0.093 3.867 3.960 -0.001 0.000 0.331 109 G HA3 -0.093 3.867 3.960 -0.001 0.000 0.331 109 G C -1.913 172.700 174.900 -0.478 0.000 1.324 109 G CA -0.989 43.985 45.100 -0.209 0.000 0.984 109 G HN 0.589 nan 8.290 nan 0.000 0.586 110 N N -0.354 118.029 118.700 -0.528 0.000 2.419 110 N HA 0.534 5.273 4.740 -0.001 0.000 0.277 110 N C -0.826 174.427 175.510 -0.430 0.000 1.006 110 N CA -0.494 52.382 53.050 -0.291 0.000 0.923 110 N CB 0.988 39.389 38.487 -0.144 0.000 1.140 110 N HN 0.448 nan 8.380 nan 0.000 0.488 111 Y N 2.887 123.410 120.300 0.372 0.000 2.734 111 Y HA 0.269 4.819 4.550 -0.000 0.000 0.278 111 Y C 1.527 177.436 175.900 0.015 0.000 1.108 111 Y CA -0.396 57.770 58.100 0.110 0.000 1.211 111 Y CB 0.345 38.819 38.460 0.024 0.000 1.182 111 Y HN 0.440 nan 8.280 nan 0.000 0.547 112 M N -0.230 119.425 119.600 0.092 0.000 2.156 112 M HA -0.088 4.391 4.480 -0.001 0.000 0.264 112 M C 0.320 176.644 176.300 0.040 0.000 1.067 112 M CA 1.699 57.022 55.300 0.039 0.000 1.131 112 M CB -0.554 32.068 32.600 0.036 0.000 1.368 112 M HN 0.390 nan 8.290 nan 0.000 0.416 113 N N -0.564 118.163 118.700 0.046 0.000 2.351 113 N HA 0.218 4.957 4.740 -0.001 0.000 0.254 113 N C -0.706 174.837 175.510 0.054 0.000 1.241 113 N CA -0.086 52.987 53.050 0.038 0.000 0.883 113 N CB 1.059 39.560 38.487 0.024 0.000 1.202 113 N HN 0.065 nan 8.380 nan 0.000 0.512 114 R N 0.581 121.140 120.500 0.100 0.000 2.668 114 R HA 0.449 4.789 4.340 -0.001 0.000 0.272 114 R C -1.250 175.198 176.300 0.245 0.000 1.019 114 R CA -0.882 55.304 56.100 0.144 0.000 0.894 114 R CB 2.307 32.685 30.300 0.130 0.000 1.228 114 R HN -0.072 nan 8.270 nan 0.000 0.460 115 V N -0.061 119.941 119.914 0.148 0.000 2.547 115 V HA 0.673 4.792 4.120 -0.001 0.000 0.299 115 V C -2.224 173.890 176.094 0.034 0.000 1.040 115 V CA -2.108 60.218 62.300 0.042 0.000 0.913 115 V CB 1.398 33.212 31.823 -0.016 0.000 0.992 115 V HN 0.648 nan 8.190 nan 0.000 0.449 116 P HA 0.387 nan 4.420 nan 0.000 0.277 116 P C -2.690 174.601 177.300 -0.015 0.000 1.240 116 P CA -1.660 61.364 63.100 -0.126 0.000 0.798 116 P CB 0.456 31.899 31.700 -0.429 0.000 0.979 117 P HA 0.074 nan 4.420 nan 0.000 0.268 117 P C -2.039 175.294 177.300 0.056 0.000 1.208 117 P CA -1.065 62.061 63.100 0.044 0.000 0.777 117 P CB -0.568 31.162 31.700 0.050 0.000 0.875 118 P HA -0.187 nan 4.420 nan 0.000 0.216 118 P C 1.653 178.988 177.300 0.057 0.000 1.150 118 P CA 1.876 65.005 63.100 0.049 0.000 0.843 118 P CB -0.190 31.528 31.700 0.030 0.000 0.787 119 R N -0.491 120.039 120.500 0.050 0.000 2.115 119 R HA 0.029 4.369 4.340 -0.001 0.000 0.230 119 R C 2.118 178.457 176.300 0.064 0.000 1.111 119 R CA 1.532 57.658 56.100 0.043 0.000 0.976 119 R CB -1.459 28.862 30.300 0.034 0.000 0.870 119 R HN 0.037 nan 8.270 nan 0.000 0.445 120 A N 2.012 124.893 122.820 0.102 0.000 1.930 120 A HA 0.008 4.327 4.320 -0.001 0.000 0.217 120 A C 2.297 180.023 177.584 0.237 0.000 1.175 120 A CA 0.941 53.065 52.037 0.144 0.000 0.627 120 A CB -0.403 18.724 19.000 0.212 0.000 0.815 120 A HN 0.274 nan 8.150 nan 0.000 0.443 121 L N -1.225 120.157 121.223 0.265 0.000 2.093 121 L HA -0.136 4.204 4.340 -0.001 0.000 0.208 121 L C 2.835 179.794 176.870 0.149 0.000 1.085 121 L CA 1.147 56.186 54.840 0.331 0.000 0.755 121 L CB -0.476 41.737 42.059 0.258 0.000 0.904 121 L HN 0.336 nan 8.230 nan 0.000 0.435 122 R N 0.034 120.571 120.500 0.061 0.000 2.075 122 R HA -0.101 4.239 4.340 -0.001 0.000 0.232 122 R C 2.444 178.724 176.300 -0.033 0.000 1.126 122 R CA 1.270 57.361 56.100 -0.015 0.000 0.963 122 R CB -0.408 29.884 30.300 -0.014 0.000 0.858 122 R HN 0.339 nan 8.270 nan 0.000 0.435 123 A N 1.151 123.962 122.820 -0.014 0.000 1.933 123 A HA -0.127 4.192 4.320 -0.001 0.000 0.218 123 A C 2.324 179.860 177.584 -0.080 0.000 1.175 123 A CA 1.722 53.726 52.037 -0.054 0.000 0.628 123 A CB -0.484 18.481 19.000 -0.058 0.000 0.814 123 A HN 0.405 nan 8.150 nan 0.000 0.444 124 A N -0.803 121.997 122.820 -0.034 0.000 1.898 124 A HA -0.160 4.160 4.320 -0.001 0.000 0.216 124 A C 2.142 179.688 177.584 -0.063 0.000 1.181 124 A CA 1.487 53.523 52.037 -0.002 0.000 0.620 124 A CB -0.457 18.724 19.000 0.300 0.000 0.819 124 A HN 0.568 nan 8.150 nan 0.000 0.442 125 Q N -0.452 119.250 119.800 -0.163 0.000 2.079 125 Q HA -0.188 4.152 4.340 -0.001 0.000 0.200 125 Q C 1.891 177.795 176.000 -0.160 0.000 0.974 125 Q CA 1.596 57.234 55.803 -0.274 0.000 0.840 125 Q CB -0.532 27.995 28.738 -0.351 0.000 0.898 125 Q HN 0.707 nan 8.270 nan 0.000 0.430 126 N N 1.108 119.735 118.700 -0.122 0.000 2.166 126 N HA -0.143 4.597 4.740 -0.001 0.000 0.186 126 N C 1.666 177.121 175.510 -0.091 0.000 1.019 126 N CA 0.518 53.511 53.050 -0.096 0.000 0.856 126 N CB -0.160 38.279 38.487 -0.079 0.000 0.993 126 N HN 0.151 nan 8.380 nan 0.000 0.426 127 L N 0.410 121.567 121.223 -0.109 0.000 2.017 127 L HA 0.012 4.352 4.340 -0.001 0.000 0.208 127 L C 1.899 178.748 176.870 -0.034 0.000 1.073 127 L CA 1.478 56.244 54.840 -0.123 0.000 0.745 127 L CB -0.568 41.340 42.059 -0.252 0.000 0.894 127 L HN 0.220 nan 8.230 nan 0.000 0.432 128 L N -0.554 120.626 121.223 -0.072 0.000 2.093 128 L HA -0.142 4.197 4.340 -0.001 0.000 0.208 128 L C 2.689 179.462 176.870 -0.162 0.000 1.085 128 L CA 1.089 55.851 54.840 -0.131 0.000 0.755 128 L CB -1.053 40.897 42.059 -0.181 0.000 0.904 128 L HN 0.402 nan 8.230 nan 0.000 0.435 129 A N -0.566 122.191 122.820 -0.105 0.000 1.930 129 A HA -0.263 4.057 4.320 -0.001 0.000 0.217 129 A C 2.471 179.986 177.584 -0.114 0.000 1.175 129 A CA 1.658 53.644 52.037 -0.085 0.000 0.627 129 A CB -1.149 17.807 19.000 -0.073 0.000 0.815 129 A HN 0.618 nan 8.150 nan 0.000 0.443 130 c N -0.315 118.219 118.600 -0.110 0.000 2.432 130 c HA 0.159 4.729 4.570 -0.001 0.000 0.282 130 c C 2.710 176.633 174.090 -0.278 0.000 1.388 130 c CA 0.811 57.067 56.329 -0.121 0.000 1.777 130 c CB -1.619 40.866 42.510 -0.042 0.000 1.882 130 c HN 0.557 nan 8.230 nan 0.000 0.520 131 G N 0.426 108.964 108.800 -0.435 0.000 2.421 131 G HA2 -0.041 3.919 3.960 -0.001 0.000 0.217 131 G HA3 -0.041 3.919 3.960 -0.001 0.000 0.217 131 G C 1.674 176.195 174.900 -0.632 0.000 1.143 131 G CA 1.254 45.726 45.100 -1.046 0.000 0.784 131 G HN 0.465 nan 8.290 nan 0.000 0.541 132 V N 1.348 121.058 119.914 -0.340 0.000 2.346 132 V HA -0.016 4.104 4.120 -0.001 0.000 0.244 132 V C 3.284 179.276 176.094 -0.171 0.000 1.037 132 V CA 1.769 63.956 62.300 -0.188 0.000 1.029 132 V CB -0.653 31.133 31.823 -0.062 0.000 0.663 132 V HN 0.426 nan 8.190 nan 0.000 0.454 133 A N -0.541 122.182 122.820 -0.161 0.000 1.978 133 A HA -0.174 4.146 4.320 -0.001 0.000 0.220 133 A C 2.197 179.694 177.584 -0.144 0.000 1.170 133 A CA 1.782 53.745 52.037 -0.123 0.000 0.636 133 A CB -0.486 18.454 19.000 -0.100 0.000 0.810 133 A HN 0.505 nan 8.150 nan 0.000 0.448 134 L N -2.059 119.026 121.223 -0.230 0.000 2.270 134 L HA 0.159 4.498 4.340 -0.001 0.000 0.210 134 L C 1.749 178.492 176.870 -0.212 0.000 1.104 134 L CA 0.811 55.512 54.840 -0.232 0.000 0.804 134 L CB 0.020 41.856 42.059 -0.371 0.000 0.937 134 L HN 0.605 nan 8.230 nan 0.000 0.450 135 G N -1.310 107.348 108.800 -0.238 0.000 2.144 135 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.218 135 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.218 135 G C 0.818 175.608 174.900 -0.184 0.000 0.988 135 G CA 0.344 45.346 45.100 -0.164 0.000 0.659 135 G HN 0.401 nan 8.290 nan 0.000 0.522 136 A N -0.872 121.742 122.820 -0.344 0.000 1.984 136 A HA 0.687 5.006 4.320 -0.001 0.000 0.214 136 A C 1.168 178.643 177.584 -0.182 0.000 1.173 136 A CA 1.000 52.861 52.037 -0.293 0.000 0.673 136 A CB 0.178 18.799 19.000 -0.630 0.000 0.830 136 A HN 0.659 nan 8.150 nan 0.000 0.453 137 L N 0.026 121.088 121.223 -0.268 0.000 2.330 137 L HA 0.384 4.724 4.340 -0.001 0.000 0.271 137 L C -0.027 176.826 176.870 -0.027 0.000 1.013 137 L CA -0.977 53.785 54.840 -0.132 0.000 0.816 137 L CB 1.599 43.496 42.059 -0.271 0.000 1.287 137 L HN 0.212 nan 8.230 nan 0.000 0.435 138 R N 0.682 121.226 120.500 0.073 0.000 2.449 138 R HA 0.000 4.340 4.340 -0.001 0.000 0.296 138 R C 1.359 177.769 176.300 0.183 0.000 1.047 138 R CA 0.219 56.381 56.100 0.104 0.000 1.018 138 R CB 0.744 31.107 30.300 0.105 0.000 0.962 138 R HN 0.826 nan 8.270 nan 0.000 0.428 139 S N 2.442 118.205 115.700 0.106 0.000 2.407 139 S HA -0.208 4.261 4.470 -0.001 0.000 0.235 139 S C 0.873 175.574 174.600 0.168 0.000 1.036 139 S CA 1.430 59.699 58.200 0.115 0.000 1.013 139 S CB -0.266 62.964 63.200 0.050 0.000 0.820 139 S HN 0.783 nan 8.310 nan 0.000 0.476 140 N N 1.102 119.878 118.700 0.126 0.000 2.990 140 N HA 0.216 4.956 4.740 -0.001 0.000 0.288 140 N C -0.367 175.178 175.510 0.060 0.000 1.624 140 N CA -0.833 52.252 53.050 0.059 0.000 0.961 140 N CB -0.182 38.296 38.487 -0.016 0.000 1.259 140 N HN 0.629 nan 8.380 nan 0.000 0.489 141 Y N 0.181 120.592 120.300 0.186 0.000 2.262 141 Y HA 0.584 5.133 4.550 -0.001 0.000 0.368 141 Y C -0.200 175.797 175.900 0.162 0.000 1.352 141 Y CA -0.784 57.389 58.100 0.122 0.000 1.760 141 Y CB 0.470 38.996 38.460 0.109 0.000 1.627 141 Y HN 0.104 nan 8.280 nan 0.000 0.606 142 E N -0.011 120.390 120.200 0.336 0.000 2.308 142 E HA 0.550 4.899 4.350 -0.001 0.000 0.275 142 E C -1.789 175.049 176.600 0.396 0.000 0.890 142 E CA -1.055 55.476 56.400 0.219 0.000 0.754 142 E CB 2.827 32.537 29.700 0.017 0.000 1.207 142 E HN 0.428 nan 8.360 nan 0.000 0.426 143 V N 3.112 123.213 119.914 0.313 0.000 2.459 143 V HA 0.383 4.502 4.120 -0.001 0.000 0.295 143 V C -0.223 175.806 176.094 -0.108 0.000 1.029 143 V CA -0.652 61.804 62.300 0.260 0.000 0.874 143 V CB 1.477 33.568 31.823 0.447 0.000 0.985 143 V HN 0.516 nan 8.190 nan 0.000 0.438 144 K N 2.459 122.818 120.400 -0.069 0.000 2.340 144 K HA 0.669 4.988 4.320 -0.001 0.000 0.244 144 K C 0.083 176.635 176.600 -0.080 0.000 0.973 144 K CA -0.482 55.657 56.287 -0.246 0.000 0.828 144 K CB 2.498 34.807 32.500 -0.317 0.000 1.226 144 K HN 0.800 nan 8.250 nan 0.000 0.437 145 G N -0.771 108.039 108.800 0.017 0.000 2.462 145 G HA2 0.144 4.103 3.960 -0.001 0.000 0.319 145 G HA3 0.144 4.103 3.960 -0.001 0.000 0.319 145 G C 0.537 175.477 174.900 0.066 0.000 1.171 145 G CA -0.217 44.985 45.100 0.170 0.000 0.920 145 G HN 0.817 nan 8.290 nan 0.000 0.499 146 H N 0.061 119.117 119.070 -0.024 0.000 2.387 146 H HA -0.123 4.433 4.556 -0.001 0.000 0.299 146 H C 2.609 177.866 175.328 -0.117 0.000 1.090 146 H CA 1.427 57.447 56.048 -0.045 0.000 1.332 146 H CB 0.324 30.107 29.762 0.035 0.000 1.386 146 H HN 0.547 nan 8.280 nan 0.000 0.516 147 R N 0.136 120.577 120.500 -0.098 0.000 2.280 147 R HA -0.050 4.290 4.340 -0.001 0.000 0.207 147 R C 0.615 176.819 176.300 -0.160 0.000 1.043 147 R CA 1.304 57.270 56.100 -0.224 0.000 1.006 147 R CB 0.091 30.145 30.300 -0.411 0.000 0.885 147 R HN 0.316 nan 8.270 nan 0.000 0.467 148 D N 1.115 121.448 120.400 -0.112 0.000 2.347 148 D HA -0.052 4.588 4.640 -0.001 0.000 0.213 148 D C 1.673 177.873 176.300 -0.166 0.000 0.985 148 D CA 1.057 55.006 54.000 -0.084 0.000 0.879 148 D CB 0.721 41.495 40.800 -0.044 0.000 0.919 148 D HN 0.359 nan 8.370 nan 0.000 0.526 149 V N -3.905 115.869 119.914 -0.233 0.000 3.485 149 V HA 0.298 4.417 4.120 -0.001 0.000 0.280 149 V C 0.242 176.306 176.094 -0.051 0.000 1.495 149 V CA -0.203 61.908 62.300 -0.315 0.000 1.018 149 V CB 0.609 31.747 31.823 -1.142 0.000 0.818 149 V HN -0.164 nan 8.190 nan 0.000 0.436 150 Q N 1.343 121.131 119.800 -0.021 0.000 2.456 150 Q HA 0.442 4.781 4.340 -0.001 0.000 0.284 150 Q C -3.012 172.948 176.000 -0.066 0.000 1.061 150 Q CA -1.716 54.095 55.803 0.013 0.000 0.799 150 Q CB 3.062 31.848 28.738 0.080 0.000 1.445 150 Q HN 0.143 nan 8.270 nan 0.000 0.411 151 P HA 0.061 nan 4.420 nan 0.000 0.247 151 P C -0.736 176.497 177.300 -0.112 0.000 1.756 151 P CA 0.285 63.343 63.100 -0.070 0.000 1.117 151 P CB 0.112 31.794 31.700 -0.030 0.000 1.869 152 T N 1.681 116.125 114.554 -0.183 0.000 2.885 152 T HA 0.283 4.632 4.350 -0.001 0.000 0.322 152 T C 0.758 175.327 174.700 -0.218 0.000 1.387 152 T CA -0.602 61.371 62.100 -0.210 0.000 1.041 152 T CB 0.940 69.592 68.868 -0.360 0.000 1.287 152 T HN 0.027 nan 8.240 nan 0.000 0.491 153 L N 2.178 123.309 121.223 -0.154 0.000 2.610 153 L HA 0.219 4.559 4.340 -0.001 0.000 0.232 153 L C 1.587 178.324 176.870 -0.222 0.000 1.149 153 L CA 0.071 54.810 54.840 -0.168 0.000 0.872 153 L CB -0.125 41.877 42.059 -0.096 0.000 0.992 153 L HN 0.586 nan 8.230 nan 0.000 0.447 154 S N 1.238 116.825 115.700 -0.188 0.000 2.572 154 S HA 0.118 4.588 4.470 -0.001 0.000 0.279 154 S C -1.597 172.910 174.600 -0.155 0.000 1.341 154 S CA -1.069 57.021 58.200 -0.183 0.000 1.043 154 S CB 0.702 64.032 63.200 0.215 0.000 0.887 154 S HN 0.014 nan 8.310 nan 0.000 0.516 155 P HA 0.262 nan 4.420 nan 0.000 0.255 155 P C 0.353 177.301 177.300 -0.587 0.000 1.427 155 P CA 0.289 63.217 63.100 -0.286 0.000 0.863 155 P CB -0.829 30.873 31.700 0.004 0.000 1.444 156 G N 0.883 109.360 108.800 -0.538 0.000 2.712 156 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.686 156 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.686 156 G C 0.046 174.898 174.900 -0.079 0.000 1.181 156 G CA -0.498 44.438 45.100 -0.272 0.000 0.762 156 G HN -0.021 nan 8.290 nan 0.000 0.641 157 D N 0.647 121.028 120.400 -0.031 0.000 2.092 157 D HA -0.113 4.527 4.640 -0.001 0.000 0.193 157 D C 2.604 178.926 176.300 0.038 0.000 0.994 157 D CA 1.422 55.438 54.000 0.027 0.000 0.828 157 D CB 0.012 40.820 40.800 0.013 0.000 0.963 157 D HN 0.447 nan 8.370 nan 0.000 0.450 158 R N 0.228 120.739 120.500 0.018 0.000 2.070 158 R HA -0.098 4.242 4.340 -0.001 0.000 0.233 158 R C 2.375 178.629 176.300 -0.076 0.000 1.137 158 R CA 0.467 56.561 56.100 -0.010 0.000 0.945 158 R CB -1.215 29.101 30.300 0.027 0.000 0.845 158 R HN 0.241 nan 8.270 nan 0.000 0.430 159 L N 0.378 121.543 121.223 -0.096 0.000 2.131 159 L HA -0.160 4.179 4.340 -0.001 0.000 0.210 159 L C 2.222 178.942 176.870 -0.250 0.000 1.092 159 L CA 1.560 56.235 54.840 -0.275 0.000 0.759 159 L CB -0.788 41.040 42.059 -0.385 0.000 0.903 159 L HN 0.115 nan 8.230 nan 0.000 0.435 160 Y N 1.322 121.475 120.300 -0.244 0.000 2.200 160 Y HA -0.230 4.320 4.550 -0.001 0.000 0.290 160 Y C 2.481 178.239 175.900 -0.237 0.000 1.137 160 Y CA 2.125 60.093 58.100 -0.219 0.000 1.163 160 Y CB -0.374 37.998 38.460 -0.148 0.000 0.988 160 Y HN 0.588 nan 8.280 nan 0.000 0.518 161 E N -0.458 119.565 120.200 -0.296 0.000 2.204 161 E HA -0.179 4.171 4.350 -0.001 0.000 0.194 161 E C 2.098 178.468 176.600 -0.384 0.000 0.989 161 E CA 1.633 57.811 56.400 -0.371 0.000 0.824 161 E CB -0.620 28.974 29.700 -0.176 0.000 0.756 161 E HN 0.569 nan 8.360 nan 0.000 0.477 162 I N 2.136 122.497 120.570 -0.348 0.000 2.233 162 I HA -0.188 3.982 4.170 -0.001 0.000 0.243 162 I C 2.813 178.608 176.117 -0.537 0.000 1.093 162 I CA 1.039 62.151 61.300 -0.314 0.000 1.380 162 I CB -0.387 37.468 38.000 -0.241 0.000 1.067 162 I HN 0.174 nan 8.210 nan 0.000 0.413 163 I N -1.174 118.907 120.570 -0.816 0.000 2.756 163 I HA -0.229 3.941 4.170 -0.001 0.000 0.262 163 I C 2.094 177.710 176.117 -0.835 0.000 1.225 163 I CA 1.283 61.810 61.300 -1.288 0.000 1.472 163 I CB -0.592 36.780 38.000 -1.046 0.000 1.094 163 I HN 0.295 nan 8.210 nan 0.000 0.454 164 Q N 1.359 120.642 119.800 -0.862 0.000 2.297 164 Q HA -0.104 4.236 4.340 -0.001 0.000 0.204 164 Q C 2.154 177.770 176.000 -0.640 0.000 0.962 164 Q CA 1.913 57.022 55.803 -1.157 0.000 0.879 164 Q CB -0.069 28.082 28.738 -0.978 0.000 0.947 164 Q HN 0.785 nan 8.270 nan 0.000 0.462 165 T N -2.908 111.445 114.554 -0.334 0.000 3.113 165 T HA -0.033 4.316 4.350 -0.001 0.000 0.256 165 T C 0.192 174.987 174.700 0.158 0.000 1.131 165 T CA -0.422 61.631 62.100 -0.079 0.000 1.074 165 T CB -0.021 68.833 68.868 -0.024 0.000 0.944 165 T HN 0.067 nan 8.240 nan 0.000 0.516 166 W N 3.082 124.344 121.300 -0.064 0.000 2.137 166 W HA 0.389 5.049 4.660 -0.000 0.000 0.344 166 W C 1.894 178.463 176.519 0.083 0.000 1.286 166 W CA -0.947 56.427 57.345 0.049 0.000 1.240 166 W CB 0.406 29.947 29.460 0.134 0.000 1.141 166 W HN 0.313 nan 8.180 nan 0.000 0.579 167 S N 0.286 116.148 115.700 0.269 0.000 2.453 167 S HA -0.209 4.261 4.470 -0.001 0.000 0.231 167 S C 1.187 175.876 174.600 0.149 0.000 1.005 167 S CA 1.399 59.697 58.200 0.163 0.000 0.949 167 S CB -0.386 62.877 63.200 0.104 0.000 0.774 167 S HN 0.592 nan 8.310 nan 0.000 0.510 168 H N -0.826 118.318 119.070 0.125 0.000 2.586 168 H HA 0.389 4.944 4.556 -0.001 0.000 0.273 168 H C -0.076 175.353 175.328 0.170 0.000 0.997 168 H CA -0.667 55.391 56.048 0.016 0.000 1.177 168 H CB -0.093 29.534 29.762 -0.224 0.000 1.471 168 H HN 0.538 nan 8.280 nan 0.000 0.538 169 Y N 1.607 122.053 120.300 0.244 0.000 2.578 169 Y HA 0.127 4.677 4.550 -0.001 0.000 0.339 169 Y C -0.006 175.961 175.900 0.112 0.000 1.231 169 Y CA 0.123 58.336 58.100 0.188 0.000 1.461 169 Y CB 0.428 38.963 38.460 0.125 0.000 1.323 169 Y HN -0.023 nan 8.280 nan 0.000 0.590 170 R N 3.923 124.310 120.500 -0.188 0.000 2.575 170 R HA 0.518 4.858 4.340 -0.001 0.000 0.293 170 R C -0.361 175.885 176.300 -0.091 0.000 0.983 170 R CA -0.569 55.521 56.100 -0.016 0.000 0.887 170 R CB 1.551 31.874 30.300 0.037 0.000 1.184 170 R HN 0.886 nan 8.270 nan 0.000 0.445 171 A N 0.000 122.910 122.820 0.150 0.000 2.254 171 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 171 A CA 0.000 52.155 52.037 0.197 0.000 0.836 171 A CB 0.000 19.099 19.000 0.165 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486