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 3cxa_1_C 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 0.000 176.589 176.600 -0.018 0.000 1.382 1 E CA 0.000 56.392 56.400 -0.014 0.000 0.976 1 E CB 0.000 29.691 29.700 -0.015 0.000 0.812 2 D N 3.973 124.363 120.400 -0.016 0.000 2.697 2 D HA -0.121 4.519 4.640 -0.000 0.000 0.238 2 D C -2.197 174.090 176.300 -0.021 0.000 1.152 2 D CA 0.473 54.462 54.000 -0.018 0.000 0.666 2 D CB -0.328 40.460 40.800 -0.020 0.000 1.037 2 D HN 0.385 nan 8.370 nan 0.000 0.423 3 P HA -0.127 nan 4.420 nan 0.000 0.224 3 P C -1.604 175.681 177.300 -0.024 0.000 1.015 3 P CA -0.419 62.670 63.100 -0.018 0.000 0.910 3 P CB 0.112 31.804 31.700 -0.013 0.000 0.849 4 P HA -0.320 nan 4.420 nan 0.000 0.221 4 P C 0.794 178.071 177.300 -0.038 0.000 1.151 4 P CA 2.303 65.376 63.100 -0.045 0.000 0.843 4 P CB -0.315 31.351 31.700 -0.056 0.000 0.778 5 A N -2.634 120.171 122.820 -0.025 0.000 2.826 5 A HA -0.286 4.034 4.320 -0.000 0.000 0.274 5 A C 1.329 178.899 177.584 -0.023 0.000 1.443 5 A CA 1.301 53.326 52.037 -0.021 0.000 0.833 5 A CB -2.422 16.565 19.000 -0.022 0.000 1.023 5 A HN 0.568 nan 8.150 nan 0.000 0.600 6 c N -2.823 115.764 118.600 -0.021 0.000 3.642 6 c HA 0.602 5.172 4.570 -0.000 0.000 0.305 6 c C 1.365 175.452 174.090 -0.005 0.000 1.492 6 c CA -0.026 56.290 56.329 -0.021 0.000 1.809 6 c CB -0.798 41.692 42.510 -0.034 0.000 2.639 6 c HN 1.863 nan 8.230 nan 0.000 0.672 7 G N 2.158 110.965 108.800 0.012 0.000 2.404 7 G HA2 0.400 4.360 3.960 -0.000 0.000 0.289 7 G HA3 0.400 4.360 3.960 -0.000 0.000 0.289 7 G C 0.498 175.399 174.900 0.002 0.000 1.074 7 G CA 0.816 45.932 45.100 0.027 0.000 1.210 7 G HN 1.100 nan 8.290 nan 0.000 0.434 8 S N 1.652 117.342 115.700 -0.018 0.000 2.825 8 S HA 0.346 4.816 4.470 -0.000 0.000 0.242 8 S C -0.149 174.409 174.600 -0.071 0.000 0.980 8 S CA -0.571 57.604 58.200 -0.041 0.000 1.107 8 S CB -0.132 63.039 63.200 -0.049 0.000 1.172 8 S HN 0.259 nan 8.310 nan 0.000 0.483 9 I N 1.280 121.823 120.570 -0.044 0.000 2.437 9 I HA 0.444 4.614 4.170 -0.000 0.000 0.298 9 I C -0.022 176.067 176.117 -0.047 0.000 0.984 9 I CA -0.974 60.293 61.300 -0.055 0.000 1.214 9 I CB 1.775 39.792 38.000 0.029 0.000 1.365 9 I HN 0.065 nan 8.210 nan 0.000 0.469 10 V N 7.515 127.351 119.914 -0.130 0.000 2.455 10 V HA 0.252 4.372 4.120 -0.000 0.000 0.273 10 V C -2.078 174.121 176.094 0.175 0.000 1.045 10 V CA -1.395 60.873 62.300 -0.054 0.000 0.976 10 V CB 0.553 32.208 31.823 -0.281 0.000 0.993 10 V HN 0.611 nan 8.190 nan 0.000 0.475 11 P HA 0.268 nan 4.420 nan 0.000 0.272 11 P C 0.749 178.076 177.300 0.045 0.000 1.230 11 P CA -0.382 62.786 63.100 0.114 0.000 0.788 11 P CB 0.697 32.423 31.700 0.043 0.000 0.949 12 R N 1.179 121.620 120.500 -0.098 0.000 2.113 12 R HA -0.247 4.093 4.340 -0.000 0.000 0.244 12 R C 2.186 178.124 176.300 -0.603 0.000 1.142 12 R CA 1.825 57.595 56.100 -0.550 0.000 0.953 12 R CB -0.524 29.567 30.300 -0.349 0.000 0.860 12 R HN 0.400 nan 8.270 nan 0.000 0.438 13 R N 1.366 121.703 120.500 -0.273 0.000 2.112 13 R HA -0.226 4.114 4.340 -0.000 0.000 0.242 13 R C 2.062 178.284 176.300 -0.131 0.000 1.137 13 R CA 2.244 58.235 56.100 -0.182 0.000 0.944 13 R CB -0.346 29.901 30.300 -0.089 0.000 0.857 13 R HN 0.323 nan 8.270 nan 0.000 0.435 14 E N -0.407 119.766 120.200 -0.045 0.000 2.153 14 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 14 E C 1.054 177.752 176.600 0.164 0.000 0.988 14 E CA 1.394 57.832 56.400 0.063 0.000 0.811 14 E CB -0.182 29.583 29.700 0.108 0.000 0.746 14 E HN 0.714 nan 8.360 nan 0.000 0.466 15 W N -0.161 121.200 121.300 0.101 0.000 3.316 15 W HA 0.356 5.016 4.660 -0.000 0.000 0.327 15 W C -0.525 176.036 176.519 0.071 0.000 1.232 15 W CA -0.317 57.102 57.345 0.125 0.000 1.805 15 W CB -0.050 29.547 29.460 0.229 0.000 1.090 15 W HN -0.101 nan 8.180 nan 0.000 0.654 16 R N 0.666 121.080 120.500 -0.144 0.000 3.261 16 R HA -0.159 4.181 4.340 -0.000 0.000 0.257 16 R C 0.293 176.392 176.300 -0.334 0.000 1.014 16 R CA 0.784 56.774 56.100 -0.183 0.000 0.681 16 R CB -2.177 28.117 30.300 -0.010 0.000 1.155 16 R HN 0.278 nan 8.270 nan 0.000 0.424 17 A N 0.561 122.889 122.820 -0.820 0.000 2.445 17 A HA 0.418 4.738 4.320 -0.000 0.000 0.242 17 A C 0.721 178.109 177.584 -0.328 0.000 1.075 17 A CA -0.287 51.256 52.037 -0.823 0.000 0.777 17 A CB 0.391 18.668 19.000 -1.206 0.000 1.013 17 A HN 0.331 nan 8.150 nan 0.000 0.493 18 L N 1.080 122.209 121.223 -0.156 0.000 2.464 18 L HA 0.362 4.702 4.340 -0.000 0.000 0.264 18 L C 1.177 177.998 176.870 -0.083 0.000 1.199 18 L CA -0.341 54.455 54.840 -0.073 0.000 0.818 18 L CB 0.601 42.658 42.059 -0.004 0.000 1.102 18 L HN 0.848 nan 8.230 nan 0.000 0.473 19 A N 1.916 124.701 122.820 -0.057 0.000 2.498 19 A HA 0.218 4.538 4.320 -0.000 0.000 0.239 19 A C 0.218 177.787 177.584 -0.025 0.000 1.068 19 A CA 0.015 52.023 52.037 -0.049 0.000 0.766 19 A CB 0.397 19.376 19.000 -0.035 0.000 1.003 19 A HN 0.625 nan 8.150 nan 0.000 0.497 20 S N 0.538 116.223 115.700 -0.025 0.000 2.562 20 S HA 0.290 4.760 4.470 -0.000 0.000 0.275 20 S C 0.515 175.113 174.600 -0.004 0.000 1.281 20 S CA -0.428 57.768 58.200 -0.006 0.000 1.045 20 S CB 0.480 63.674 63.200 -0.011 0.000 0.962 20 S HN 0.667 nan 8.310 nan 0.000 0.503 21 E N 1.951 122.154 120.200 0.004 0.000 2.501 21 E HA 0.153 4.503 4.350 -0.000 0.000 0.201 21 E C -0.315 176.280 176.600 -0.008 0.000 1.016 21 E CA -0.227 56.173 56.400 0.000 0.000 0.920 21 E CB 0.323 30.028 29.700 0.008 0.000 1.023 21 E HN 0.586 nan 8.360 nan 0.000 0.474 22 c N 1.205 119.798 118.600 -0.012 0.000 2.601 22 c HA 0.318 4.888 4.570 -0.000 0.000 0.409 22 c C 1.400 175.477 174.090 -0.022 0.000 1.293 22 c CA -0.546 55.767 56.329 -0.026 0.000 2.101 22 c CB 0.323 42.812 42.510 -0.033 0.000 2.639 22 c HN 0.378 nan 8.230 nan 0.000 0.592 23 R N 0.185 120.670 120.500 -0.025 0.000 2.526 23 R HA 0.172 4.512 4.340 -0.000 0.000 0.346 23 R C -0.183 176.107 176.300 -0.016 0.000 0.926 23 R CA -0.107 55.983 56.100 -0.017 0.000 1.147 23 R CB -0.010 30.281 30.300 -0.014 0.000 1.629 23 R HN 0.753 nan 8.270 nan 0.000 0.516 24 E N 1.970 122.155 120.200 -0.025 0.000 2.259 24 E HA 0.188 4.538 4.350 -0.000 0.000 0.281 24 E C -0.331 176.264 176.600 -0.010 0.000 1.037 24 E CA 0.018 56.405 56.400 -0.022 0.000 0.854 24 E CB 0.862 30.539 29.700 -0.038 0.000 1.051 24 E HN -0.065 nan 8.360 nan 0.000 0.409 25 R N 2.662 123.164 120.500 0.003 0.000 2.573 25 R HA 0.463 4.803 4.340 -0.000 0.000 0.272 25 R C -0.196 176.123 176.300 0.032 0.000 1.009 25 R CA -0.754 55.358 56.100 0.020 0.000 1.059 25 R CB 1.022 31.337 30.300 0.025 0.000 1.112 25 R HN 0.367 nan 8.270 nan 0.000 0.517 26 L N 0.247 121.503 121.223 0.055 0.000 2.421 26 L HA 0.337 4.677 4.340 -0.000 0.000 0.263 26 L C 0.196 177.108 176.870 0.070 0.000 1.122 26 L CA -0.320 54.566 54.840 0.076 0.000 0.804 26 L CB 1.567 43.695 42.059 0.116 0.000 1.150 26 L HN 0.528 nan 8.230 nan 0.000 0.457 27 T N 2.085 116.681 114.554 0.071 0.000 2.758 27 T HA 0.391 4.741 4.350 -0.000 0.000 0.285 27 T C -0.385 174.356 174.700 0.068 0.000 0.981 27 T CA -0.653 61.482 62.100 0.057 0.000 0.965 27 T CB 0.593 69.488 68.868 0.045 0.000 0.927 27 T HN 0.488 nan 8.240 nan 0.000 0.448 28 R N 2.811 123.344 120.500 0.056 0.000 2.540 28 R HA 0.668 5.008 4.340 -0.000 0.000 0.287 28 R C -2.857 173.457 176.300 0.024 0.000 0.980 28 R CA -2.043 54.085 56.100 0.047 0.000 0.966 28 R CB -0.271 30.052 30.300 0.038 0.000 1.106 28 R HN 0.272 nan 8.270 nan 0.000 0.480 29 P HA 0.064 nan 4.420 nan 0.000 0.268 29 P C -0.769 176.560 177.300 0.048 0.000 1.205 29 P CA -0.445 62.663 63.100 0.015 0.000 0.771 29 P CB 0.684 32.385 31.700 0.002 0.000 0.858 30 V N 3.833 123.790 119.914 0.071 0.000 2.481 30 V HA 0.268 4.388 4.120 -0.000 0.000 0.286 30 V C 1.703 177.857 176.094 0.100 0.000 1.042 30 V CA -0.270 62.104 62.300 0.122 0.000 0.928 30 V CB 1.369 33.305 31.823 0.188 0.000 0.986 30 V HN 0.585 nan 8.190 nan 0.000 0.462 31 R N 2.961 123.513 120.500 0.086 0.000 2.090 31 R HA 0.092 4.432 4.340 -0.000 0.000 0.219 31 R C -0.225 176.005 176.300 -0.117 0.000 1.100 31 R CA 0.722 56.771 56.100 -0.086 0.000 0.991 31 R CB 0.172 30.292 30.300 -0.299 0.000 0.893 31 R HN 0.645 nan 8.270 nan 0.000 0.443 32 Y N -0.669 119.802 120.300 0.285 0.000 2.496 32 Y HA 0.506 5.056 4.550 -0.000 0.000 0.331 32 Y C -0.469 175.605 175.900 0.291 0.000 1.140 32 Y CA -1.070 57.223 58.100 0.322 0.000 1.166 32 Y CB 2.033 40.748 38.460 0.424 0.000 1.249 32 Y HN -0.332 nan 8.280 nan 0.000 0.479 33 V N 2.708 122.887 119.914 0.443 0.000 2.525 33 V HA 0.420 4.540 4.120 -0.000 0.000 0.299 33 V C -1.035 175.222 176.094 0.272 0.000 1.034 33 V CA -0.881 61.611 62.300 0.320 0.000 0.863 33 V CB 1.791 33.794 31.823 0.300 0.000 0.999 33 V HN 0.528 nan 8.190 nan 0.000 0.423 34 V N 5.820 125.850 119.914 0.193 0.000 2.384 34 V HA 0.456 4.576 4.120 -0.000 0.000 0.287 34 V C -0.090 176.064 176.094 0.100 0.000 1.020 34 V CA -0.637 61.742 62.300 0.131 0.000 0.850 34 V CB 1.816 33.719 31.823 0.134 0.000 0.987 34 V HN 0.590 nan 8.190 nan 0.000 0.436 35 V N 5.145 125.143 119.914 0.140 0.000 2.439 35 V HA 0.658 4.778 4.120 -0.000 0.000 0.282 35 V C 0.412 176.591 176.094 0.142 0.000 1.039 35 V CA -0.003 62.388 62.300 0.151 0.000 0.913 35 V CB 1.533 33.442 31.823 0.143 0.000 0.983 35 V HN 1.067 nan 8.190 nan 0.000 0.460 36 S N 3.284 119.065 115.700 0.136 0.000 2.740 36 S HA 0.806 5.276 4.470 -0.000 0.000 0.300 36 S C -0.801 173.959 174.600 0.267 0.000 1.147 36 S CA -0.884 57.436 58.200 0.201 0.000 0.871 36 S CB 2.015 65.256 63.200 0.069 0.000 1.173 36 S HN 1.007 nan 8.310 nan 0.000 0.510 37 H N -2.653 116.518 119.070 0.168 0.000 2.865 37 H HA 0.636 5.192 4.556 -0.000 0.000 0.372 37 H C 0.746 176.166 175.328 0.154 0.000 1.173 37 H CA -0.480 55.681 56.048 0.188 0.000 1.147 37 H CB 1.543 31.482 29.762 0.295 0.000 1.805 37 H HN 0.656 nan 8.280 nan 0.000 0.553 38 T N -0.888 113.681 114.554 0.025 0.000 3.023 38 T HA 0.126 4.476 4.350 -0.000 0.000 0.266 38 T C 1.637 176.210 174.700 -0.210 0.000 1.093 38 T CA 0.478 62.565 62.100 -0.021 0.000 1.129 38 T CB -0.411 68.462 68.868 0.009 0.000 0.899 38 T HN 1.354 nan 8.240 nan 0.000 0.491 39 A N 0.315 122.795 122.820 -0.567 0.000 2.945 39 A HA -0.002 4.318 4.320 -0.000 0.000 0.263 39 A C 1.033 178.478 177.584 -0.231 0.000 1.293 39 A CA 1.246 52.937 52.037 -0.578 0.000 0.944 39 A CB -2.230 16.466 19.000 -0.508 0.000 1.093 39 A HN 1.177 nan 8.150 nan 0.000 0.786 40 G N -0.755 107.949 108.800 -0.159 0.000 2.736 40 G HA2 0.662 4.622 3.960 -0.000 0.000 0.229 40 G HA3 0.662 4.622 3.960 -0.000 0.000 0.229 40 G C 0.331 175.184 174.900 -0.079 0.000 1.380 40 G CA 0.458 45.489 45.100 -0.114 0.000 1.040 40 G HN 1.634 nan 8.290 nan 0.000 0.568 41 S N -0.421 115.237 115.700 -0.070 0.000 2.601 41 S HA 0.364 4.834 4.470 -0.000 0.000 0.271 41 S C 0.116 174.708 174.600 -0.014 0.000 1.305 41 S CA -0.678 57.489 58.200 -0.056 0.000 1.022 41 S CB 0.782 63.913 63.200 -0.114 0.000 0.940 41 S HN 0.884 nan 8.310 nan 0.000 0.525 42 H N -0.838 118.182 119.070 -0.083 0.000 2.481 42 H HA 0.617 5.173 4.556 -0.000 0.000 0.339 42 H C -0.134 175.179 175.328 -0.024 0.000 1.131 42 H CA -1.088 54.935 56.048 -0.043 0.000 1.301 42 H CB 0.549 30.277 29.762 -0.056 0.000 1.476 42 H HN 0.936 nan 8.280 nan 0.000 0.529 43 c N 2.476 121.123 118.600 0.078 0.000 2.561 43 c HA 0.396 4.966 4.570 -0.000 0.000 0.319 43 c C 0.490 174.629 174.090 0.083 0.000 1.198 43 c CA -0.551 55.784 56.329 0.010 0.000 1.665 43 c CB 1.611 44.093 42.510 -0.046 0.000 2.258 43 c HN 0.961 nan 8.230 nan 0.000 0.493 44 D N 0.243 120.680 120.400 0.063 0.000 2.500 44 D HA 0.156 4.796 4.640 -0.000 0.000 0.218 44 D C 0.558 176.898 176.300 0.067 0.000 1.140 44 D CA 0.406 54.458 54.000 0.086 0.000 0.830 44 D CB 0.017 40.873 40.800 0.093 0.000 1.055 44 D HN 0.826 nan 8.370 nan 0.000 0.512 45 T N -3.066 111.520 114.554 0.052 0.000 2.932 45 T HA 0.518 4.868 4.350 -0.000 0.000 0.289 45 T C -2.337 172.410 174.700 0.078 0.000 1.039 45 T CA -1.965 60.169 62.100 0.056 0.000 1.024 45 T CB 2.725 71.616 68.868 0.039 0.000 1.090 45 T HN -0.410 nan 8.240 nan 0.000 0.496 46 P HA 0.097 nan 4.420 nan 0.000 0.223 46 P C 1.343 178.721 177.300 0.130 0.000 1.151 46 P CA 0.803 63.990 63.100 0.145 0.000 0.787 46 P CB -0.094 31.671 31.700 0.107 0.000 0.788 47 A N 0.092 122.960 122.820 0.080 0.000 1.874 47 A HA -0.109 4.211 4.320 -0.000 0.000 0.214 47 A C 2.334 179.941 177.584 0.038 0.000 1.189 47 A CA 1.882 53.956 52.037 0.063 0.000 0.615 47 A CB -1.428 17.599 19.000 0.044 0.000 0.830 47 A HN 0.295 nan 8.150 nan 0.000 0.443 48 S N -1.038 114.672 115.700 0.017 0.000 2.428 48 S HA -0.151 4.319 4.470 -0.000 0.000 0.230 48 S C 1.860 176.426 174.600 -0.055 0.000 1.014 48 S CA 1.284 59.474 58.200 -0.017 0.000 0.957 48 S CB -1.086 62.100 63.200 -0.024 0.000 0.784 48 S HN 0.531 nan 8.310 nan 0.000 0.499 49 c N 1.905 120.469 118.600 -0.060 0.000 2.475 49 c HA 0.360 4.930 4.570 -0.000 0.000 0.279 49 c C 3.270 177.162 174.090 -0.330 0.000 1.322 49 c CA 0.351 56.552 56.329 -0.212 0.000 1.734 49 c CB -1.545 40.865 42.510 -0.166 0.000 2.005 49 c HN 0.750 nan 8.230 nan 0.000 0.495 50 A N -0.402 122.364 122.820 -0.090 0.000 2.076 50 A HA -0.222 4.098 4.320 -0.000 0.000 0.220 50 A C 2.025 179.621 177.584 0.019 0.000 1.160 50 A CA 1.759 53.818 52.037 0.037 0.000 0.653 50 A CB -0.400 18.725 19.000 0.208 0.000 0.801 50 A HN 0.586 nan 8.150 nan 0.000 0.455 51 Q N -1.039 118.744 119.800 -0.029 0.000 2.089 51 Q HA -0.014 4.326 4.340 -0.000 0.000 0.195 51 Q C 2.252 178.213 176.000 -0.065 0.000 0.963 51 Q CA 1.215 57.011 55.803 -0.011 0.000 0.834 51 Q CB -0.266 28.464 28.738 -0.013 0.000 0.906 51 Q HN 0.577 nan 8.270 nan 0.000 0.452 52 Q N -0.373 119.343 119.800 -0.140 0.000 2.124 52 Q HA -0.035 4.305 4.340 -0.000 0.000 0.202 52 Q C 1.893 177.746 176.000 -0.245 0.000 0.977 52 Q CA 1.436 57.138 55.803 -0.169 0.000 0.850 52 Q CB -0.360 28.268 28.738 -0.184 0.000 0.901 52 Q HN 0.405 nan 8.270 nan 0.000 0.429 53 A N 0.826 123.382 122.820 -0.440 0.000 1.908 53 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 53 A C 2.057 179.428 177.584 -0.354 0.000 1.181 53 A CA 1.610 53.224 52.037 -0.704 0.000 0.627 53 A CB -0.498 17.659 19.000 -1.405 0.000 0.818 53 A HN 0.412 nan 8.150 nan 0.000 0.445 54 Q N -0.475 119.318 119.800 -0.012 0.000 2.119 54 Q HA -0.159 4.181 4.340 -0.000 0.000 0.201 54 Q C 1.923 177.998 176.000 0.126 0.000 0.972 54 Q CA 1.571 57.520 55.803 0.244 0.000 0.847 54 Q CB -0.250 28.623 28.738 0.226 0.000 0.903 54 Q HN 0.818 nan 8.270 nan 0.000 0.433 55 N N -0.389 118.333 118.700 0.038 0.000 2.080 55 N HA -0.135 4.605 4.740 -0.000 0.000 0.189 55 N C 1.896 177.450 175.510 0.074 0.000 1.036 55 N CA 1.146 54.221 53.050 0.042 0.000 0.846 55 N CB 0.028 38.512 38.487 -0.005 0.000 1.015 55 N HN -0.028 nan 8.380 nan 0.000 0.423 56 V N 1.772 121.700 119.914 0.023 0.000 2.252 56 V HA -0.305 3.815 4.120 -0.000 0.000 0.249 56 V C 2.528 178.631 176.094 0.015 0.000 1.056 56 V CA 1.763 64.093 62.300 0.051 0.000 1.022 56 V CB -0.735 31.066 31.823 -0.036 0.000 0.641 56 V HN 0.419 nan 8.190 nan 0.000 0.445 57 Q N -0.538 119.269 119.800 0.011 0.000 2.135 57 Q HA -0.245 4.095 4.340 -0.000 0.000 0.204 57 Q C 2.501 178.585 176.000 0.140 0.000 0.981 57 Q CA 2.140 57.992 55.803 0.081 0.000 0.856 57 Q CB -0.207 28.689 28.738 0.263 0.000 0.902 57 Q HN 0.621 nan 8.270 nan 0.000 0.425 58 S N -0.489 115.301 115.700 0.149 0.000 2.356 58 S HA -0.194 4.276 4.470 -0.000 0.000 0.223 58 S C 1.752 176.449 174.600 0.162 0.000 1.032 58 S CA 1.270 59.553 58.200 0.138 0.000 1.005 58 S CB -0.524 62.747 63.200 0.118 0.000 0.867 58 S HN 0.665 nan 8.310 nan 0.000 0.449 59 Y N 1.368 121.708 120.300 0.067 0.000 2.333 59 Y HA -0.088 4.462 4.550 0.000 0.000 0.290 59 Y C 2.030 177.956 175.900 0.043 0.000 1.144 59 Y CA 1.991 60.122 58.100 0.051 0.000 1.228 59 Y CB -0.692 37.810 38.460 0.071 0.000 0.985 59 Y HN 0.520 nan 8.280 nan 0.000 0.542 60 H N -1.449 117.468 119.070 -0.255 0.000 2.355 60 H HA -0.040 4.516 4.556 -0.000 0.000 0.303 60 H C 2.301 177.496 175.328 -0.222 0.000 1.061 60 H CA 1.714 57.510 56.048 -0.421 0.000 1.368 60 H CB 0.041 29.734 29.762 -0.115 0.000 1.412 60 H HN 0.389 nan 8.280 nan 0.000 0.523 61 V N -0.658 119.315 119.914 0.099 0.000 2.649 61 V HA -0.016 4.104 4.120 -0.000 0.000 0.248 61 V C 2.061 178.174 176.094 0.032 0.000 1.054 61 V CA 0.985 63.342 62.300 0.094 0.000 1.073 61 V CB -0.194 31.698 31.823 0.115 0.000 0.699 61 V HN 0.176 nan 8.190 nan 0.000 0.463 62 R N 0.461 120.971 120.500 0.017 0.000 2.090 62 R HA 0.119 4.459 4.340 -0.000 0.000 0.219 62 R C 2.221 178.507 176.300 -0.024 0.000 1.100 62 R CA 1.303 57.409 56.100 0.010 0.000 0.991 62 R CB -0.317 30.003 30.300 0.035 0.000 0.893 62 R HN 0.538 nan 8.270 nan 0.000 0.443 63 N N 0.830 119.489 118.700 -0.067 0.000 2.258 63 N HA -0.009 4.731 4.740 -0.000 0.000 0.183 63 N C 1.888 177.281 175.510 -0.194 0.000 1.029 63 N CA 1.008 54.000 53.050 -0.097 0.000 0.857 63 N CB 0.016 38.471 38.487 -0.053 0.000 1.008 63 N HN 0.115 nan 8.380 nan 0.000 0.433 64 L N 0.076 121.068 121.223 -0.386 0.000 2.418 64 L HA 0.199 4.539 4.340 -0.000 0.000 0.218 64 L C 1.010 177.750 176.870 -0.216 0.000 1.125 64 L CA 0.346 54.899 54.840 -0.479 0.000 0.835 64 L CB -0.537 40.847 42.059 -1.125 0.000 0.953 64 L HN 0.204 nan 8.230 nan 0.000 0.454 65 G N -0.675 108.067 108.800 -0.097 0.000 2.246 65 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.273 65 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.273 65 G C -0.278 174.750 174.900 0.215 0.000 1.055 65 G CA -0.352 44.778 45.100 0.050 0.000 0.851 65 G HN 0.165 nan 8.290 nan 0.000 0.500 66 W N -0.882 120.382 121.300 -0.060 0.000 2.215 66 W HA 0.510 5.170 4.660 0.000 0.000 0.342 66 W C 2.035 178.543 176.519 -0.018 0.000 1.237 66 W CA -1.101 56.214 57.345 -0.050 0.000 1.283 66 W CB 0.148 29.568 29.460 -0.067 0.000 1.131 66 W HN 0.584 nan 8.180 nan 0.000 0.606 67 c N -0.910 117.772 118.600 0.136 0.000 2.419 67 c HA -0.014 4.556 4.570 -0.000 0.000 0.283 67 c C 0.401 174.541 174.090 0.084 0.000 1.373 67 c CA 1.082 57.451 56.329 0.065 0.000 1.781 67 c CB -1.231 41.275 42.510 -0.007 0.000 1.886 67 c HN 0.625 nan 8.230 nan 0.000 0.520 68 D N -2.362 118.122 120.400 0.140 0.000 2.808 68 D HA 0.219 4.859 4.640 -0.000 0.000 0.294 68 D C -1.004 175.437 176.300 0.235 0.000 1.278 68 D CA -0.292 53.795 54.000 0.145 0.000 0.756 68 D CB 1.068 41.915 40.800 0.079 0.000 1.271 68 D HN 0.100 nan 8.370 nan 0.000 0.425 69 V N 1.114 121.148 119.914 0.200 0.000 2.814 69 V HA 0.398 4.518 4.120 -0.000 0.000 0.307 69 V C 1.593 177.818 176.094 0.218 0.000 1.089 69 V CA 1.532 63.930 62.300 0.163 0.000 1.212 69 V CB 1.078 32.927 31.823 0.043 0.000 0.912 69 V HN 0.722 nan 8.190 nan 0.000 0.497 70 G N 4.968 113.991 108.800 0.372 0.000 2.572 70 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.216 70 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.216 70 G C 0.303 175.189 174.900 -0.023 0.000 1.133 70 G CA 0.194 45.376 45.100 0.138 0.000 0.791 70 G HN 0.709 nan 8.290 nan 0.000 0.538 71 Y N -0.525 119.890 120.300 0.191 0.000 2.374 71 Y HA 0.347 4.897 4.550 0.000 0.000 0.322 71 Y C 1.317 177.180 175.900 -0.062 0.000 1.275 71 Y CA -0.810 57.320 58.100 0.051 0.000 1.307 71 Y CB 0.985 39.449 38.460 0.006 0.000 1.282 71 Y HN -0.116 nan 8.280 nan 0.000 0.509 72 N N -0.166 118.536 118.700 0.003 0.000 2.368 72 N HA 0.133 4.873 4.740 -0.000 0.000 0.176 72 N C -1.192 173.888 175.510 -0.716 0.000 1.021 72 N CA 0.660 53.506 53.050 -0.340 0.000 0.888 72 N CB 0.299 38.597 38.487 -0.315 0.000 0.995 72 N HN 0.373 nan 8.380 nan 0.000 0.437 73 F N -0.507 119.386 119.950 -0.095 0.000 2.619 73 F HA 0.494 5.021 4.527 -0.000 0.000 0.308 73 F C -1.283 174.431 175.800 -0.142 0.000 1.097 73 F CA -1.086 56.831 58.000 -0.138 0.000 0.953 73 F CB 1.563 40.410 39.000 -0.255 0.000 1.287 73 F HN -0.328 nan 8.300 nan 0.000 0.446 74 L N 3.438 124.699 121.223 0.063 0.000 2.362 74 L HA 0.595 4.935 4.340 -0.000 0.000 0.275 74 L C -0.709 176.112 176.870 -0.082 0.000 0.998 74 L CA -0.272 54.507 54.840 -0.101 0.000 0.820 74 L CB 1.789 43.736 42.059 -0.187 0.000 1.270 74 L HN 0.414 nan 8.230 nan 0.000 0.415 75 I N 1.965 122.382 120.570 -0.256 0.000 2.359 75 I HA 0.660 4.830 4.170 -0.000 0.000 0.294 75 I C 0.652 176.675 176.117 -0.157 0.000 0.987 75 I CA -0.238 60.877 61.300 -0.309 0.000 1.225 75 I CB 1.676 39.167 38.000 -0.847 0.000 1.366 75 I HN 0.682 nan 8.210 nan 0.000 0.466 76 G N 3.390 112.194 108.800 0.007 0.000 2.454 76 G HA2 0.351 4.311 3.960 -0.000 0.000 0.329 76 G HA3 0.351 4.311 3.960 -0.000 0.000 0.329 76 G C 0.167 175.133 174.900 0.110 0.000 1.177 76 G CA -0.392 44.748 45.100 0.068 0.000 0.951 76 G HN 0.698 nan 8.290 nan 0.000 0.485 77 E N 0.185 120.477 120.200 0.153 0.000 2.516 77 E HA -0.088 4.262 4.350 -0.000 0.000 0.199 77 E C 0.893 177.568 176.600 0.124 0.000 1.069 77 E CA 0.534 57.033 56.400 0.166 0.000 0.876 77 E CB 0.331 30.161 29.700 0.216 0.000 0.843 77 E HN 0.653 nan 8.360 nan 0.000 0.530 78 D N -0.178 120.292 120.400 0.117 0.000 2.347 78 D HA -0.031 4.609 4.640 -0.000 0.000 0.213 78 D C 1.389 177.735 176.300 0.077 0.000 0.985 78 D CA 0.792 54.853 54.000 0.103 0.000 0.879 78 D CB 0.037 40.918 40.800 0.136 0.000 0.919 78 D HN 0.169 nan 8.370 nan 0.000 0.526 79 G N -0.043 108.799 108.800 0.069 0.000 2.141 79 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.242 79 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.242 79 G C -0.143 174.755 174.900 -0.003 0.000 0.982 79 G CA 0.342 45.463 45.100 0.034 0.000 0.662 79 G HN 0.396 nan 8.290 nan 0.000 0.527 80 L N -0.091 121.133 121.223 0.003 0.000 2.333 80 L HA 0.782 5.122 4.340 -0.000 0.000 0.269 80 L C 0.332 177.122 176.870 -0.134 0.000 1.010 80 L CA -1.385 53.394 54.840 -0.101 0.000 0.818 80 L CB 2.279 44.231 42.059 -0.178 0.000 1.306 80 L HN -0.073 nan 8.230 nan 0.000 0.430 81 V N 1.650 121.423 119.914 -0.235 0.000 2.427 81 V HA 0.353 4.473 4.120 -0.000 0.000 0.286 81 V C -0.994 174.938 176.094 -0.270 0.000 1.034 81 V CA -0.514 61.680 62.300 -0.177 0.000 0.893 81 V CB 1.292 32.997 31.823 -0.197 0.000 0.982 81 V HN 0.383 nan 8.190 nan 0.000 0.452 82 Y N 2.192 122.464 120.300 -0.048 0.000 2.331 82 Y HA 0.369 4.919 4.550 -0.000 0.000 0.338 82 Y C 0.532 176.526 175.900 0.157 0.000 0.992 82 Y CA -0.732 57.347 58.100 -0.034 0.000 1.121 82 Y CB 1.172 39.389 38.460 -0.404 0.000 1.184 82 Y HN 0.634 nan 8.280 nan 0.000 0.469 83 E N 2.065 122.524 120.200 0.431 0.000 2.324 83 E HA 0.308 4.658 4.350 -0.000 0.000 0.271 83 E C 0.068 176.859 176.600 0.318 0.000 1.028 83 E CA 0.201 56.793 56.400 0.319 0.000 0.890 83 E CB 0.673 30.537 29.700 0.273 0.000 1.004 83 E HN 0.974 nan 8.360 nan 0.000 0.431 84 G N 4.082 112.852 108.800 -0.050 0.000 2.930 84 G HA2 0.034 3.994 3.960 -0.000 0.000 0.209 84 G HA3 0.034 3.994 3.960 -0.000 0.000 0.209 84 G C 0.789 175.642 174.900 -0.078 0.000 2.018 84 G CA -0.289 44.845 45.100 0.057 0.000 0.751 84 G HN 0.535 nan 8.290 nan 0.000 0.770 85 R N 0.302 120.690 120.500 -0.185 0.000 2.276 85 R HA 0.309 4.649 4.340 -0.000 0.000 0.196 85 R C 1.256 177.395 176.300 -0.269 0.000 0.961 85 R CA 0.588 56.594 56.100 -0.157 0.000 1.024 85 R CB -0.011 30.236 30.300 -0.089 0.000 0.940 85 R HN 0.741 nan 8.270 nan 0.000 0.480 86 G N 0.224 108.654 108.800 -0.617 0.000 2.725 86 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.220 86 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.220 86 G C -0.055 174.571 174.900 -0.457 0.000 1.357 86 G CA -0.156 44.525 45.100 -0.698 0.000 0.866 86 G HN 0.408 nan 8.290 nan 0.000 0.548 87 W N 0.313 121.631 121.300 0.030 0.000 2.678 87 W HA 0.134 4.794 4.660 -0.000 0.000 0.256 87 W C 2.357 178.914 176.519 0.063 0.000 1.280 87 W CA 0.601 58.023 57.345 0.128 0.000 1.345 87 W CB 0.057 29.616 29.460 0.164 0.000 1.118 87 W HN 0.468 nan 8.180 nan 0.000 0.629 88 N N -0.129 118.701 118.700 0.218 0.000 2.545 88 N HA 0.117 4.857 4.740 -0.000 0.000 0.190 88 N C 0.355 175.913 175.510 0.080 0.000 1.043 88 N CA 0.304 53.441 53.050 0.145 0.000 0.879 88 N CB 0.056 38.616 38.487 0.123 0.000 1.210 88 N HN 0.021 nan 8.380 nan 0.000 0.437 89 I N 2.443 123.035 120.570 0.037 0.000 2.529 89 I HA -0.014 4.156 4.170 -0.000 0.000 0.284 89 I C 0.913 177.039 176.117 0.016 0.000 1.082 89 I CA -0.309 60.999 61.300 0.013 0.000 1.406 89 I CB 0.808 38.802 38.000 -0.011 0.000 1.405 89 I HN -0.036 nan 8.210 nan 0.000 0.548 90 K N 5.743 126.151 120.400 0.014 0.000 2.416 90 K HA 0.219 4.539 4.320 -0.000 0.000 0.283 90 K C 0.274 176.870 176.600 -0.006 0.000 1.037 90 K CA -0.202 56.097 56.287 0.019 0.000 0.995 90 K CB 0.651 33.148 32.500 -0.004 0.000 0.938 90 K HN 0.772 nan 8.250 nan 0.000 0.475 91 G N 2.008 110.840 108.800 0.054 0.000 2.535 91 G HA2 0.516 4.476 3.960 -0.000 0.000 0.282 91 G HA3 0.516 4.476 3.960 -0.000 0.000 0.282 91 G C -1.039 173.798 174.900 -0.105 0.000 1.350 91 G CA -0.470 44.667 45.100 0.062 0.000 1.039 91 G HN 0.741 nan 8.290 nan 0.000 0.509 92 A N -0.708 122.015 122.820 -0.161 0.000 2.745 92 A HA 0.620 4.940 4.320 -0.000 0.000 0.301 92 A C -0.290 177.171 177.584 -0.204 0.000 1.188 92 A CA -0.202 51.582 52.037 -0.422 0.000 0.746 92 A CB 0.145 18.581 19.000 -0.941 0.000 1.207 92 A HN 1.196 nan 8.150 nan 0.000 0.432 93 H N -1.672 117.374 119.070 -0.040 0.000 3.770 93 H HA 0.574 5.130 4.556 0.000 0.000 0.264 93 H C 0.325 175.713 175.328 0.100 0.000 1.164 93 H CA 0.677 56.757 56.048 0.053 0.000 1.158 93 H CB 0.295 30.114 29.762 0.094 0.000 1.653 93 H HN 0.693 nan 8.280 nan 0.000 0.795 94 A N 0.353 123.114 122.820 -0.099 0.000 2.716 94 A HA 0.687 5.007 4.320 -0.000 0.000 0.252 94 A C 1.021 178.695 177.584 0.150 0.000 1.144 94 A CA 0.303 52.420 52.037 0.133 0.000 0.995 94 A CB -0.008 19.102 19.000 0.183 0.000 1.252 94 A HN 1.188 nan 8.150 nan 0.000 0.593 95 G N -0.318 108.513 108.800 0.051 0.000 2.612 95 G HA2 0.055 4.015 3.960 -0.000 0.000 0.686 95 G HA3 0.055 4.015 3.960 -0.000 0.000 0.686 95 G C -2.094 172.814 174.900 0.013 0.000 1.274 95 G CA -0.221 44.916 45.100 0.063 0.000 0.849 95 G HN -0.023 nan 8.290 nan 0.000 0.595 96 P HA -0.037 nan 4.420 nan 0.000 0.221 96 P C 1.825 179.084 177.300 -0.067 0.000 1.145 96 P CA 2.347 65.421 63.100 -0.043 0.000 0.795 96 P CB 0.023 31.702 31.700 -0.036 0.000 0.775 97 T N -3.074 111.439 114.554 -0.069 0.000 2.852 97 T HA -0.067 4.283 4.350 -0.000 0.000 0.256 97 T C 1.296 175.777 174.700 -0.364 0.000 1.038 97 T CA 0.951 62.906 62.100 -0.241 0.000 1.141 97 T CB -0.855 67.817 68.868 -0.327 0.000 0.869 97 T HN 0.168 nan 8.240 nan 0.000 0.439 98 W N 1.755 123.019 121.300 -0.059 0.000 2.630 98 W HA 0.280 4.940 4.660 0.000 0.000 0.271 98 W C 2.172 178.665 176.519 -0.043 0.000 1.244 98 W CA -0.533 56.783 57.345 -0.048 0.000 1.353 98 W CB -0.494 28.950 29.460 -0.027 0.000 1.080 98 W HN 0.097 nan 8.180 nan 0.000 0.594 99 N N 0.755 119.479 118.700 0.040 0.000 2.094 99 N HA -0.165 4.575 4.740 -0.000 0.000 0.191 99 N C -1.078 174.439 175.510 0.012 0.000 1.023 99 N CA 1.621 54.609 53.050 -0.103 0.000 0.857 99 N CB -1.940 36.425 38.487 -0.203 0.000 1.013 99 N HN 0.140 nan 8.380 nan 0.000 0.426 100 P HA 0.014 nan 4.420 nan 0.000 0.225 100 P C 1.139 178.487 177.300 0.081 0.000 1.156 100 P CA 0.660 63.774 63.100 0.022 0.000 0.787 100 P CB 0.071 31.758 31.700 -0.021 0.000 0.802 101 I N -2.821 117.826 120.570 0.130 0.000 3.936 101 I HA 0.323 4.493 4.170 -0.000 0.000 0.330 101 I C -0.413 175.941 176.117 0.395 0.000 1.509 101 I CA -0.402 61.035 61.300 0.229 0.000 1.126 101 I CB -0.797 37.326 38.000 0.205 0.000 1.115 101 I HN -0.161 nan 8.210 nan 0.000 0.424 102 S N 0.420 116.349 115.700 0.381 0.000 2.588 102 S HA 0.700 5.170 4.470 -0.000 0.000 0.269 102 S C -0.836 174.008 174.600 0.408 0.000 1.157 102 S CA -0.797 57.677 58.200 0.456 0.000 0.824 102 S CB 1.711 65.258 63.200 0.579 0.000 1.126 102 S HN 0.169 nan 8.310 nan 0.000 0.464 103 I N 1.135 121.909 120.570 0.339 0.000 2.437 103 I HA 0.583 4.753 4.170 -0.000 0.000 0.298 103 I C 0.603 176.750 176.117 0.050 0.000 0.984 103 I CA -0.783 60.660 61.300 0.238 0.000 1.214 103 I CB 1.813 39.968 38.000 0.259 0.000 1.365 103 I HN 0.935 nan 8.210 nan 0.000 0.469 104 G N 7.173 115.831 108.800 -0.235 0.000 2.716 104 G HA2 0.584 4.544 3.960 -0.000 0.000 0.333 104 G HA3 0.584 4.544 3.960 -0.000 0.000 0.333 104 G C -0.404 174.409 174.900 -0.144 0.000 1.168 104 G CA -0.395 44.362 45.100 -0.571 0.000 1.064 104 G HN 0.630 nan 8.290 nan 0.000 0.479 105 I N 0.198 120.747 120.570 -0.035 0.000 2.440 105 I HA 0.803 4.973 4.170 -0.000 0.000 0.294 105 I C -0.128 175.945 176.117 -0.073 0.000 0.995 105 I CA -0.655 60.641 61.300 -0.007 0.000 1.306 105 I CB 2.199 40.218 38.000 0.031 0.000 1.407 105 I HN 0.258 nan 8.210 nan 0.000 0.501 106 S N 5.000 120.571 115.700 -0.214 0.000 2.571 106 S HA 0.605 5.075 4.470 -0.000 0.000 0.284 106 S C -0.937 173.557 174.600 -0.175 0.000 1.128 106 S CA -0.536 57.501 58.200 -0.271 0.000 0.970 106 S CB 0.728 63.332 63.200 -0.993 0.000 1.039 106 S HN 0.451 nan 8.310 nan 0.000 0.485 107 F N 3.827 123.727 119.950 -0.083 0.000 2.427 107 F HA 0.392 4.918 4.527 -0.000 0.000 0.352 107 F C 0.992 176.855 175.800 0.106 0.000 1.100 107 F CA -0.394 57.606 58.000 0.000 0.000 1.191 107 F CB 0.786 39.727 39.000 -0.100 0.000 1.128 107 F HN 0.456 nan 8.300 nan 0.000 0.533 108 M N 4.145 123.861 119.600 0.195 0.000 3.011 108 M HA 0.412 4.892 4.480 -0.000 0.000 0.292 108 M C 0.451 176.887 176.300 0.227 0.000 1.440 108 M CA 0.122 55.497 55.300 0.125 0.000 1.552 108 M CB -0.494 32.087 32.600 -0.032 0.000 1.187 108 M HN 0.789 nan 8.290 nan 0.000 0.520 109 G N 0.945 109.888 108.800 0.240 0.000 2.321 109 G HA2 0.110 4.069 3.960 -0.000 0.000 0.296 109 G HA3 0.110 4.069 3.960 -0.000 0.000 0.296 109 G C -1.935 172.864 174.900 -0.168 0.000 1.287 109 G CA -0.792 44.288 45.100 -0.035 0.000 0.846 109 G HN 0.410 nan 8.290 nan 0.000 0.508 110 N N 0.075 118.534 118.700 -0.402 0.000 2.564 110 N HA 0.347 5.087 4.740 -0.000 0.000 0.248 110 N C -1.003 174.322 175.510 -0.308 0.000 0.986 110 N CA -0.359 52.621 53.050 -0.116 0.000 0.921 110 N CB 0.895 39.329 38.487 -0.089 0.000 1.136 110 N HN 0.445 nan 8.380 nan 0.000 0.509 111 Y N 2.507 122.928 120.300 0.202 0.000 2.718 111 Y HA 0.218 4.768 4.550 -0.000 0.000 0.322 111 Y C 1.853 177.697 175.900 -0.093 0.000 1.122 111 Y CA -0.379 57.701 58.100 -0.033 0.000 1.348 111 Y CB 0.302 38.689 38.460 -0.122 0.000 1.174 111 Y HN 0.418 nan 8.280 nan 0.000 0.523 112 M N 0.023 119.640 119.600 0.028 0.000 2.077 112 M HA -0.143 4.337 4.480 -0.000 0.000 0.261 112 M C 0.321 176.616 176.300 -0.008 0.000 1.070 112 M CA 1.772 57.072 55.300 0.000 0.000 1.125 112 M CB -0.549 32.065 32.600 0.022 0.000 1.339 112 M HN 0.337 nan 8.290 nan 0.000 0.409 113 N N -0.075 118.617 118.700 -0.014 0.000 2.541 113 N HA 0.246 4.986 4.740 -0.000 0.000 0.297 113 N C -0.835 174.663 175.510 -0.021 0.000 1.503 113 N CA -0.064 52.975 53.050 -0.017 0.000 0.919 113 N CB 0.909 39.385 38.487 -0.018 0.000 1.305 113 N HN 0.083 nan 8.380 nan 0.000 0.501 114 R N -0.326 120.173 120.500 -0.002 0.000 2.734 114 R HA 0.565 4.905 4.340 -0.000 0.000 0.271 114 R C -1.461 174.909 176.300 0.117 0.000 1.021 114 R CA -0.919 55.191 56.100 0.017 0.000 0.893 114 R CB 2.048 32.300 30.300 -0.080 0.000 1.244 114 R HN -0.073 nan 8.270 nan 0.000 0.464 115 V N 0.123 120.099 119.914 0.103 0.000 2.540 115 V HA 0.546 4.666 4.120 -0.000 0.000 0.302 115 V C -2.325 173.829 176.094 0.099 0.000 1.035 115 V CA -2.215 60.124 62.300 0.065 0.000 0.873 115 V CB 1.531 33.356 31.823 0.003 0.000 0.992 115 V HN 0.659 nan 8.190 nan 0.000 0.428 116 P HA 0.339 nan 4.420 nan 0.000 0.276 116 P C -2.692 174.637 177.300 0.049 0.000 1.230 116 P CA -1.318 61.773 63.100 -0.015 0.000 0.776 116 P CB 0.332 31.802 31.700 -0.383 0.000 0.888 117 P HA -0.021 nan 4.420 nan 0.000 0.267 117 P C -1.783 175.566 177.300 0.082 0.000 1.195 117 P CA -0.549 62.602 63.100 0.085 0.000 0.773 117 P CB -0.709 31.049 31.700 0.098 0.000 0.837 118 P HA -0.218 nan 4.420 nan 0.000 0.215 118 P C 1.426 178.766 177.300 0.067 0.000 1.157 118 P CA 1.798 64.935 63.100 0.062 0.000 0.874 118 P CB -0.222 31.504 31.700 0.043 0.000 0.790 119 R N -0.278 120.257 120.500 0.058 0.000 2.139 119 R HA -0.109 4.231 4.340 -0.000 0.000 0.243 119 R C 2.052 178.387 176.300 0.058 0.000 1.145 119 R CA 1.802 57.930 56.100 0.048 0.000 0.976 119 R CB -1.533 28.793 30.300 0.043 0.000 0.866 119 R HN 0.093 nan 8.270 nan 0.000 0.449 120 A N 1.657 124.535 122.820 0.096 0.000 1.898 120 A HA 0.051 4.371 4.320 -0.000 0.000 0.214 120 A C 2.263 179.964 177.584 0.194 0.000 1.183 120 A CA 0.754 52.865 52.037 0.124 0.000 0.622 120 A CB -0.329 18.786 19.000 0.190 0.000 0.824 120 A HN 0.260 nan 8.150 nan 0.000 0.444 121 L N -0.928 120.435 121.223 0.233 0.000 2.056 121 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 121 L C 2.877 179.833 176.870 0.145 0.000 1.078 121 L CA 1.208 56.225 54.840 0.295 0.000 0.749 121 L CB -0.389 41.809 42.059 0.231 0.000 0.901 121 L HN 0.342 nan 8.230 nan 0.000 0.433 122 R N -0.320 120.220 120.500 0.066 0.000 2.073 122 R HA -0.170 4.170 4.340 -0.000 0.000 0.234 122 R C 2.381 178.664 176.300 -0.027 0.000 1.134 122 R CA 1.484 57.583 56.100 -0.001 0.000 0.952 122 R CB -0.531 29.768 30.300 -0.002 0.000 0.850 122 R HN 0.367 nan 8.270 nan 0.000 0.433 123 A N 1.051 123.858 122.820 -0.021 0.000 1.940 123 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 123 A C 2.323 179.850 177.584 -0.096 0.000 1.176 123 A CA 1.814 53.811 52.037 -0.066 0.000 0.631 123 A CB -0.549 18.405 19.000 -0.076 0.000 0.814 123 A HN 0.442 nan 8.150 nan 0.000 0.446 124 A N -1.057 121.730 122.820 -0.055 0.000 1.841 124 A HA -0.183 4.137 4.320 -0.000 0.000 0.214 124 A C 2.144 179.691 177.584 -0.062 0.000 1.195 124 A CA 2.007 54.028 52.037 -0.027 0.000 0.611 124 A CB -0.695 18.463 19.000 0.262 0.000 0.835 124 A HN 0.493 nan 8.150 nan 0.000 0.443 125 Q N -0.109 119.606 119.800 -0.141 0.000 2.152 125 Q HA -0.220 4.120 4.340 -0.000 0.000 0.206 125 Q C 1.906 177.807 176.000 -0.164 0.000 0.985 125 Q CA 2.201 57.826 55.803 -0.295 0.000 0.863 125 Q CB -0.392 28.130 28.738 -0.360 0.000 0.904 125 Q HN 0.726 nan 8.270 nan 0.000 0.422 126 N N -0.922 117.708 118.700 -0.118 0.000 2.080 126 N HA -0.136 4.604 4.740 -0.000 0.000 0.189 126 N C 1.395 176.850 175.510 -0.092 0.000 1.036 126 N CA 1.040 54.035 53.050 -0.092 0.000 0.846 126 N CB -0.357 38.082 38.487 -0.079 0.000 1.015 126 N HN 0.294 nan 8.380 nan 0.000 0.423 127 L N 0.966 122.119 121.223 -0.118 0.000 1.997 127 L HA -0.157 4.183 4.340 -0.000 0.000 0.216 127 L C 1.948 178.791 176.870 -0.045 0.000 1.074 127 L CA 1.672 56.429 54.840 -0.139 0.000 0.763 127 L CB -0.914 40.979 42.059 -0.277 0.000 0.890 127 L HN 0.305 nan 8.230 nan 0.000 0.434 128 L N -0.795 120.377 121.223 -0.085 0.000 2.042 128 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 128 L C 2.685 179.444 176.870 -0.185 0.000 1.076 128 L CA 1.298 56.036 54.840 -0.171 0.000 0.749 128 L CB -1.076 40.859 42.059 -0.206 0.000 0.893 128 L HN 0.438 nan 8.230 nan 0.000 0.432 129 A N -0.934 121.827 122.820 -0.099 0.000 1.940 129 A HA -0.290 4.030 4.320 -0.000 0.000 0.219 129 A C 2.488 180.009 177.584 -0.105 0.000 1.176 129 A CA 1.939 53.934 52.037 -0.071 0.000 0.631 129 A CB -1.281 17.689 19.000 -0.050 0.000 0.814 129 A HN 0.579 nan 8.150 nan 0.000 0.446 130 c N -0.743 117.801 118.600 -0.094 0.000 2.432 130 c HA 0.017 4.587 4.570 -0.000 0.000 0.277 130 c C 2.985 176.892 174.090 -0.305 0.000 1.249 130 c CA 1.071 57.334 56.329 -0.110 0.000 1.725 130 c CB -1.622 40.901 42.510 0.022 0.000 2.028 130 c HN 0.653 nan 8.230 nan 0.000 0.477 131 G N 0.176 108.747 108.800 -0.382 0.000 2.529 131 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.219 131 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.219 131 G C 1.710 176.284 174.900 -0.543 0.000 1.177 131 G CA 1.655 46.258 45.100 -0.828 0.000 0.773 131 G HN 0.445 nan 8.290 nan 0.000 0.573 132 V N 1.661 121.385 119.914 -0.317 0.000 2.287 132 V HA -0.158 3.962 4.120 -0.000 0.000 0.248 132 V C 3.359 179.348 176.094 -0.174 0.000 1.053 132 V CA 2.159 64.349 62.300 -0.184 0.000 1.027 132 V CB -1.086 30.701 31.823 -0.060 0.000 0.646 132 V HN 0.521 nan 8.190 nan 0.000 0.447 133 A N -0.232 122.485 122.820 -0.172 0.000 1.908 133 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 133 A C 2.199 179.681 177.584 -0.169 0.000 1.181 133 A CA 1.965 53.919 52.037 -0.139 0.000 0.627 133 A CB -0.547 18.385 19.000 -0.115 0.000 0.818 133 A HN 0.530 nan 8.150 nan 0.000 0.445 134 L N -1.965 119.099 121.223 -0.266 0.000 2.240 134 L HA 0.141 4.481 4.340 -0.000 0.000 0.211 134 L C 1.847 178.568 176.870 -0.248 0.000 1.106 134 L CA 0.750 55.424 54.840 -0.277 0.000 0.793 134 L CB -0.244 41.550 42.059 -0.442 0.000 0.927 134 L HN 0.621 nan 8.230 nan 0.000 0.446 135 G N -1.176 107.463 108.800 -0.268 0.000 2.159 135 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.227 135 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.227 135 G C 0.933 175.714 174.900 -0.199 0.000 0.986 135 G CA 0.350 45.339 45.100 -0.185 0.000 0.651 135 G HN 0.371 nan 8.290 nan 0.000 0.523 136 A N -0.640 121.969 122.820 -0.352 0.000 1.929 136 A HA 0.592 4.912 4.320 -0.000 0.000 0.216 136 A C 1.251 178.757 177.584 -0.130 0.000 1.176 136 A CA 1.205 53.081 52.037 -0.268 0.000 0.628 136 A CB 0.010 18.680 19.000 -0.551 0.000 0.816 136 A HN 0.729 nan 8.150 nan 0.000 0.444 137 L N -0.028 121.068 121.223 -0.212 0.000 2.331 137 L HA 0.386 4.726 4.340 -0.000 0.000 0.275 137 L C 0.123 176.961 176.870 -0.054 0.000 1.022 137 L CA -1.017 53.758 54.840 -0.107 0.000 0.812 137 L CB 1.335 43.240 42.059 -0.256 0.000 1.257 137 L HN 0.213 nan 8.230 nan 0.000 0.435 138 R N 0.531 121.049 120.500 0.030 0.000 2.643 138 R HA 0.024 4.364 4.340 -0.000 0.000 0.270 138 R C 1.331 177.698 176.300 0.110 0.000 1.061 138 R CA 0.258 56.389 56.100 0.050 0.000 1.107 138 R CB 0.798 31.129 30.300 0.052 0.000 0.999 138 R HN 0.861 nan 8.270 nan 0.000 0.460 139 S N 1.717 117.462 115.700 0.075 0.000 2.387 139 S HA -0.253 4.217 4.470 -0.000 0.000 0.230 139 S C 0.928 175.625 174.600 0.162 0.000 1.035 139 S CA 1.698 59.961 58.200 0.104 0.000 1.014 139 S CB -0.518 62.717 63.200 0.058 0.000 0.836 139 S HN 0.865 nan 8.310 nan 0.000 0.466 140 N N 0.700 119.472 118.700 0.120 0.000 3.170 140 N HA 0.315 5.055 4.740 -0.000 0.000 0.305 140 N C -0.278 175.276 175.510 0.072 0.000 1.499 140 N CA -1.087 52.028 53.050 0.108 0.000 1.110 140 N CB -0.069 38.452 38.487 0.057 0.000 1.390 140 N HN 0.616 nan 8.380 nan 0.000 0.508 141 Y N -0.744 119.550 120.300 -0.009 0.000 2.330 141 Y HA 0.330 4.880 4.550 -0.000 0.000 0.341 141 Y C -0.104 175.837 175.900 0.069 0.000 1.278 141 Y CA -0.912 57.158 58.100 -0.049 0.000 1.453 141 Y CB 0.599 38.998 38.460 -0.101 0.000 1.342 141 Y HN 0.149 nan 8.280 nan 0.000 0.590 142 E N 1.659 121.949 120.200 0.151 0.000 2.145 142 E HA 0.458 4.808 4.350 -0.000 0.000 0.270 142 E C -1.234 175.576 176.600 0.349 0.000 0.906 142 E CA -0.934 55.574 56.400 0.180 0.000 0.761 142 E CB 2.179 31.969 29.700 0.150 0.000 1.116 142 E HN 0.522 nan 8.360 nan 0.000 0.408 143 V N 3.256 123.372 119.914 0.336 0.000 2.644 143 V HA 0.371 4.491 4.120 -0.000 0.000 0.295 143 V C -0.020 176.193 176.094 0.199 0.000 1.053 143 V CA -0.282 62.251 62.300 0.388 0.000 0.987 143 V CB 1.513 33.666 31.823 0.551 0.000 1.006 143 V HN 0.587 nan 8.190 nan 0.000 0.472 144 K N 1.114 121.626 120.400 0.187 0.000 2.532 144 K HA 0.668 4.988 4.320 -0.000 0.000 0.265 144 K C -0.155 176.556 176.600 0.184 0.000 0.948 144 K CA -0.183 56.140 56.287 0.060 0.000 0.842 144 K CB 2.075 34.502 32.500 -0.122 0.000 1.392 144 K HN 0.859 nan 8.250 nan 0.000 0.436 145 G N 0.224 109.199 108.800 0.292 0.000 2.507 145 G HA2 0.095 4.055 3.960 -0.000 0.000 0.271 145 G HA3 0.095 4.055 3.960 -0.000 0.000 0.271 145 G C 0.180 175.215 174.900 0.224 0.000 1.189 145 G CA -0.052 45.253 45.100 0.341 0.000 0.859 145 G HN 0.870 nan 8.290 nan 0.000 0.542 146 H N 0.633 119.759 119.070 0.092 0.000 2.357 146 H HA -0.099 4.457 4.556 -0.000 0.000 0.301 146 H C 2.555 177.884 175.328 0.001 0.000 1.082 146 H CA 1.206 57.292 56.048 0.063 0.000 1.342 146 H CB 0.268 30.104 29.762 0.125 0.000 1.389 146 H HN 0.539 nan 8.280 nan 0.000 0.511 147 R N 0.407 120.882 120.500 -0.042 0.000 2.285 147 R HA -0.084 4.256 4.340 -0.000 0.000 0.213 147 R C 0.562 176.798 176.300 -0.106 0.000 1.068 147 R CA 1.324 57.316 56.100 -0.179 0.000 1.004 147 R CB -0.159 29.953 30.300 -0.313 0.000 0.873 147 R HN 0.345 nan 8.270 nan 0.000 0.467 148 D N 1.306 121.692 120.400 -0.023 0.000 2.312 148 D HA -0.076 4.564 4.640 -0.000 0.000 0.211 148 D C 1.740 177.988 176.300 -0.087 0.000 0.964 148 D CA 1.231 55.223 54.000 -0.013 0.000 0.877 148 D CB 0.462 41.278 40.800 0.026 0.000 0.924 148 D HN 0.338 nan 8.370 nan 0.000 0.515 149 V N -3.584 116.261 119.914 -0.115 0.000 3.502 149 V HA 0.284 4.404 4.120 -0.000 0.000 0.288 149 V C -0.003 176.095 176.094 0.007 0.000 1.461 149 V CA -0.089 62.132 62.300 -0.131 0.000 1.029 149 V CB 0.646 32.185 31.823 -0.472 0.000 0.843 149 V HN -0.167 nan 8.190 nan 0.000 0.438 150 Q N 0.744 120.532 119.800 -0.021 0.000 2.416 150 Q HA 0.473 4.813 4.340 -0.000 0.000 0.281 150 Q C -3.071 172.870 176.000 -0.098 0.000 1.067 150 Q CA -1.616 54.169 55.803 -0.031 0.000 0.809 150 Q CB 2.412 31.128 28.738 -0.036 0.000 1.418 150 Q HN 0.142 nan 8.270 nan 0.000 0.411 151 P HA 0.212 nan 4.420 nan 0.000 0.244 151 P C -0.753 176.485 177.300 -0.103 0.000 1.769 151 P CA 0.360 63.417 63.100 -0.073 0.000 1.102 151 P CB 0.310 31.990 31.700 -0.034 0.000 1.937 152 T N 1.173 115.627 114.554 -0.167 0.000 2.778 152 T HA 0.331 4.681 4.350 -0.000 0.000 0.293 152 T C 0.401 175.008 174.700 -0.156 0.000 1.144 152 T CA -0.336 61.665 62.100 -0.165 0.000 1.010 152 T CB 1.014 69.723 68.868 -0.264 0.000 1.325 152 T HN -0.153 nan 8.240 nan 0.000 0.515 153 L N 1.343 122.516 121.223 -0.083 0.000 2.477 153 L HA 0.416 4.756 4.340 -0.000 0.000 0.220 153 L C 1.130 177.952 176.870 -0.080 0.000 1.106 153 L CA 0.884 55.680 54.840 -0.073 0.000 0.851 153 L CB -0.369 41.690 42.059 -0.000 0.000 0.994 153 L HN 0.497 nan 8.230 nan 0.000 0.462 154 S N 1.616 117.332 115.700 0.026 0.000 2.566 154 S HA 0.053 4.523 4.470 -0.000 0.000 0.280 154 S C -1.678 172.902 174.600 -0.034 0.000 1.343 154 S CA -0.493 57.765 58.200 0.097 0.000 1.036 154 S CB 0.224 63.737 63.200 0.523 0.000 0.866 154 S HN 0.185 nan 8.310 nan 0.000 0.526 155 P HA 0.190 nan 4.420 nan 0.000 0.255 155 P C 0.337 177.229 177.300 -0.680 0.000 1.357 155 P CA 0.266 63.238 63.100 -0.214 0.000 0.839 155 P CB -0.472 31.167 31.700 -0.101 0.000 1.356 156 G N 0.497 108.950 108.800 -0.578 0.000 2.640 156 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.686 156 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.686 156 G C -0.194 174.609 174.900 -0.163 0.000 1.229 156 G CA -0.447 44.401 45.100 -0.419 0.000 0.796 156 G HN -0.055 nan 8.290 nan 0.000 0.654 157 D N 0.170 120.514 120.400 -0.093 0.000 2.103 157 D HA -0.093 4.547 4.640 -0.000 0.000 0.190 157 D C 2.590 178.877 176.300 -0.021 0.000 0.997 157 D CA 1.672 55.648 54.000 -0.040 0.000 0.833 157 D CB 0.082 40.862 40.800 -0.034 0.000 0.961 157 D HN 0.379 nan 8.370 nan 0.000 0.447 158 R N -0.323 120.153 120.500 -0.040 0.000 2.115 158 R HA 0.036 4.376 4.340 -0.000 0.000 0.230 158 R C 1.961 178.182 176.300 -0.132 0.000 1.111 158 R CA 0.306 56.369 56.100 -0.062 0.000 0.976 158 R CB -0.635 29.644 30.300 -0.035 0.000 0.870 158 R HN 0.196 nan 8.270 nan 0.000 0.445 159 L N -0.796 120.325 121.223 -0.169 0.000 2.109 159 L HA -0.084 4.256 4.340 -0.000 0.000 0.207 159 L C 1.838 178.500 176.870 -0.347 0.000 1.086 159 L CA 1.594 56.229 54.840 -0.342 0.000 0.760 159 L CB -0.619 41.166 42.059 -0.456 0.000 0.910 159 L HN 0.203 nan 8.230 nan 0.000 0.437 160 Y N 0.584 120.683 120.300 -0.334 0.000 2.274 160 Y HA -0.199 4.351 4.550 -0.000 0.000 0.290 160 Y C 2.287 177.979 175.900 -0.346 0.000 1.145 160 Y CA 1.968 59.878 58.100 -0.317 0.000 1.203 160 Y CB -0.068 38.261 38.460 -0.218 0.000 0.984 160 Y HN 0.397 nan 8.280 nan 0.000 0.533 161 E N -0.539 119.483 120.200 -0.296 0.000 2.152 161 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 161 E C 1.996 178.349 176.600 -0.413 0.000 0.983 161 E CA 0.915 57.110 56.400 -0.341 0.000 0.818 161 E CB -0.004 29.591 29.700 -0.176 0.000 0.758 161 E HN 0.399 nan 8.360 nan 0.000 0.467 162 I N 1.217 121.542 120.570 -0.407 0.000 2.252 162 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 162 I C 2.487 178.187 176.117 -0.695 0.000 1.102 162 I CA 1.066 62.123 61.300 -0.406 0.000 1.385 162 I CB -1.019 36.775 38.000 -0.342 0.000 1.064 162 I HN 0.184 nan 8.210 nan 0.000 0.414 163 I N -0.336 119.643 120.570 -0.984 0.000 2.493 163 I HA -0.172 3.998 4.170 -0.000 0.000 0.254 163 I C 2.152 177.656 176.117 -1.021 0.000 1.160 163 I CA 1.283 61.787 61.300 -1.327 0.000 1.445 163 I CB -1.202 36.149 38.000 -1.082 0.000 1.086 163 I HN 0.154 nan 8.210 nan 0.000 0.433 164 Q N 0.619 119.738 119.800 -1.134 0.000 2.437 164 Q HA -0.089 4.251 4.340 -0.000 0.000 0.210 164 Q C 1.803 177.464 176.000 -0.564 0.000 0.972 164 Q CA 1.454 56.476 55.803 -1.302 0.000 0.903 164 Q CB -0.275 27.839 28.738 -1.041 0.000 0.967 164 Q HN 0.612 nan 8.270 nan 0.000 0.486 165 T N -0.351 113.979 114.554 -0.373 0.000 2.976 165 T HA -0.040 4.310 4.350 -0.000 0.000 0.257 165 T C 0.079 174.856 174.700 0.128 0.000 1.051 165 T CA -0.064 61.980 62.100 -0.093 0.000 1.141 165 T CB 0.069 68.909 68.868 -0.046 0.000 0.881 165 T HN 0.221 nan 8.240 nan 0.000 0.461 166 W N 2.536 123.786 121.300 -0.083 0.000 2.317 166 W HA 0.075 4.735 4.660 -0.000 0.000 0.350 166 W C 2.004 178.535 176.519 0.020 0.000 1.258 166 W CA -0.586 56.761 57.345 0.004 0.000 1.336 166 W CB -0.300 29.201 29.460 0.069 0.000 1.201 166 W HN 0.188 nan 8.180 nan 0.000 0.599 167 S N 0.241 116.052 115.700 0.185 0.000 2.436 167 S HA -0.174 4.296 4.470 -0.000 0.000 0.228 167 S C 1.127 175.664 174.600 -0.104 0.000 1.014 167 S CA 1.290 59.482 58.200 -0.013 0.000 0.950 167 S CB -0.487 62.615 63.200 -0.163 0.000 0.784 167 S HN 0.575 nan 8.310 nan 0.000 0.504 168 H N -0.521 118.581 119.070 0.052 0.000 2.526 168 H HA 0.353 4.909 4.556 -0.000 0.000 0.274 168 H C -0.137 175.250 175.328 0.097 0.000 0.999 168 H CA -0.223 55.781 56.048 -0.072 0.000 1.157 168 H CB -0.157 29.334 29.762 -0.452 0.000 1.407 168 H HN 0.524 nan 8.280 nan 0.000 0.568 169 Y N 1.477 121.872 120.300 0.158 0.000 2.397 169 Y HA 0.289 4.839 4.550 0.000 0.000 0.335 169 Y C 0.107 176.052 175.900 0.075 0.000 1.213 169 Y CA -0.631 57.538 58.100 0.115 0.000 1.391 169 Y CB 0.452 38.937 38.460 0.042 0.000 1.293 169 Y HN 0.038 nan 8.280 nan 0.000 0.557 170 R N 4.110 124.222 120.500 -0.647 0.000 2.510 170 R HA 0.619 4.959 4.340 -0.000 0.000 0.287 170 R C -0.804 175.171 176.300 -0.541 0.000 1.084 170 R CA -0.009 55.874 56.100 -0.361 0.000 0.934 170 R CB 0.684 30.925 30.300 -0.098 0.000 1.201 170 R HN 0.936 nan 8.270 nan 0.000 0.431 171 A N 0.000 122.677 122.820 -0.238 0.000 2.254 171 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 171 A CA 0.000 51.992 52.037 -0.076 0.000 0.836 171 A CB 0.000 19.021 19.000 0.035 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486