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 2r2k_1_D 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 0.000 176.592 176.600 -0.014 0.000 1.382 1 E CA 0.000 56.393 56.400 -0.011 0.000 0.976 1 E CB 0.000 29.694 29.700 -0.011 0.000 0.812 2 D N -0.012 120.379 120.400 -0.015 0.000 2.530 2 D HA 0.238 4.879 4.640 0.000 0.000 0.253 2 D C -2.118 174.168 176.300 -0.023 0.000 1.338 2 D CA -0.209 53.779 54.000 -0.019 0.000 0.806 2 D CB 0.950 41.739 40.800 -0.018 0.000 1.160 2 D HN 0.079 nan 8.370 nan 0.000 0.514 3 P HA 0.048 nan 4.420 nan 0.000 0.273 3 P C -1.818 175.465 177.300 -0.029 0.000 1.252 3 P CA -0.685 62.401 63.100 -0.022 0.000 0.809 3 P CB -0.039 31.651 31.700 -0.017 0.000 1.017 4 P HA -0.280 nan 4.420 nan 0.000 0.219 4 P C 0.427 177.705 177.300 -0.037 0.000 1.161 4 P CA 2.472 65.548 63.100 -0.041 0.000 0.909 4 P CB -0.570 31.112 31.700 -0.030 0.000 0.793 5 A N -3.617 119.188 122.820 -0.025 0.000 2.704 5 A HA -0.275 4.046 4.320 0.000 0.000 0.299 5 A C 0.801 178.370 177.584 -0.025 0.000 1.507 5 A CA 0.750 52.773 52.037 -0.022 0.000 0.776 5 A CB -2.457 16.528 19.000 -0.024 0.000 1.027 5 A HN 0.368 nan 8.150 nan 0.000 0.475 6 c N -1.145 117.443 118.600 -0.020 0.000 2.553 6 c HA 0.585 5.155 4.570 0.000 0.000 0.345 6 c C 2.025 176.109 174.090 -0.011 0.000 1.369 6 c CA 0.237 56.556 56.329 -0.015 0.000 2.447 6 c CB 0.320 42.834 42.510 0.008 0.000 2.358 6 c HN 1.109 nan 8.230 nan 0.000 0.676 7 G N 0.480 109.272 108.800 -0.013 0.000 2.486 7 G HA2 0.361 4.322 3.960 0.000 0.000 0.272 7 G HA3 0.361 4.322 3.960 0.000 0.000 0.272 7 G C -0.630 174.261 174.900 -0.015 0.000 1.426 7 G CA -0.042 45.043 45.100 -0.026 0.000 1.058 7 G HN 0.718 nan 8.290 nan 0.000 0.531 8 S N -0.286 115.395 115.700 -0.032 0.000 2.601 8 S HA 0.429 4.900 4.470 0.000 0.000 0.312 8 S C -0.652 173.917 174.600 -0.051 0.000 1.107 8 S CA -0.233 57.949 58.200 -0.030 0.000 1.129 8 S CB 0.676 63.854 63.200 -0.038 0.000 0.982 8 S HN 0.339 nan 8.310 nan 0.000 0.469 9 I N 3.138 123.701 120.570 -0.012 0.000 2.331 9 I HA 0.263 4.434 4.170 0.000 0.000 0.292 9 I C 0.023 176.132 176.117 -0.014 0.000 0.998 9 I CA -0.479 60.820 61.300 -0.002 0.000 1.267 9 I CB 1.434 39.508 38.000 0.123 0.000 1.386 9 I HN 0.239 nan 8.210 nan 0.000 0.476 10 V N 9.372 129.219 119.914 -0.112 0.000 2.446 10 V HA 0.169 4.289 4.120 0.000 0.000 0.276 10 V C -1.930 174.247 176.094 0.138 0.000 1.030 10 V CA -1.188 61.068 62.300 -0.073 0.000 1.033 10 V CB 0.163 31.777 31.823 -0.348 0.000 0.993 10 V HN 0.619 nan 8.190 nan 0.000 0.477 11 P HA 0.288 nan 4.420 nan 0.000 0.274 11 P C 0.674 178.047 177.300 0.122 0.000 1.246 11 P CA -0.469 62.710 63.100 0.130 0.000 0.795 11 P CB 0.786 32.517 31.700 0.051 0.000 1.006 12 R N 0.643 121.114 120.500 -0.049 0.000 2.080 12 R HA -0.165 4.176 4.340 0.000 0.000 0.236 12 R C 2.254 178.155 176.300 -0.664 0.000 1.137 12 R CA 1.706 57.468 56.100 -0.563 0.000 0.943 12 R CB -0.503 29.565 30.300 -0.386 0.000 0.846 12 R HN 0.440 nan 8.270 nan 0.000 0.431 13 R N 0.597 120.915 120.500 -0.305 0.000 2.113 13 R HA -0.226 4.114 4.340 0.000 0.000 0.244 13 R C 2.298 178.509 176.300 -0.149 0.000 1.142 13 R CA 1.879 57.854 56.100 -0.208 0.000 0.953 13 R CB -0.351 29.886 30.300 -0.104 0.000 0.860 13 R HN 0.376 nan 8.270 nan 0.000 0.438 14 E N 0.109 120.275 120.200 -0.058 0.000 2.160 14 E HA -0.187 4.163 4.350 0.000 0.000 0.195 14 E C 1.107 177.807 176.600 0.167 0.000 0.991 14 E CA 1.321 57.759 56.400 0.064 0.000 0.810 14 E CB 0.035 29.804 29.700 0.116 0.000 0.742 14 E HN 0.593 nan 8.360 nan 0.000 0.466 15 W N -0.548 120.806 121.300 0.089 0.000 3.102 15 W HA 0.395 5.056 4.660 0.000 0.000 0.401 15 W C -0.551 176.002 176.519 0.056 0.000 1.070 15 W CA -0.636 56.770 57.345 0.103 0.000 1.921 15 W CB -0.303 29.265 29.460 0.181 0.000 1.118 15 W HN -0.129 nan 8.180 nan 0.000 0.647 16 R N 1.263 121.644 120.500 -0.198 0.000 3.251 16 R HA -0.168 4.172 4.340 0.000 0.000 0.249 16 R C 0.591 176.681 176.300 -0.351 0.000 0.949 16 R CA 0.693 56.655 56.100 -0.230 0.000 0.645 16 R CB -1.732 28.534 30.300 -0.056 0.000 1.065 16 R HN 0.302 nan 8.270 nan 0.000 0.452 17 A N 0.753 123.071 122.820 -0.837 0.000 2.425 17 A HA 0.338 4.658 4.320 0.000 0.000 0.242 17 A C 0.849 178.237 177.584 -0.327 0.000 1.077 17 A CA -0.205 51.353 52.037 -0.798 0.000 0.781 17 A CB 0.390 18.597 19.000 -1.323 0.000 1.020 17 A HN 0.360 nan 8.150 nan 0.000 0.494 18 L N 0.797 121.931 121.223 -0.148 0.000 2.472 18 L HA 0.391 4.731 4.340 0.000 0.000 0.260 18 L C 1.176 177.995 176.870 -0.084 0.000 1.209 18 L CA -0.272 54.523 54.840 -0.075 0.000 0.817 18 L CB 0.517 42.571 42.059 -0.008 0.000 1.106 18 L HN 0.828 nan 8.230 nan 0.000 0.479 19 A N 1.588 124.373 122.820 -0.059 0.000 2.520 19 A HA 0.161 4.482 4.320 0.000 0.000 0.245 19 A C 0.318 177.888 177.584 -0.024 0.000 1.072 19 A CA 0.020 52.027 52.037 -0.049 0.000 0.761 19 A CB 0.232 19.211 19.000 -0.035 0.000 1.004 19 A HN 0.612 nan 8.150 nan 0.000 0.499 20 S N 1.009 116.695 115.700 -0.024 0.000 2.531 20 S HA 0.155 4.625 4.470 0.000 0.000 0.279 20 S C 0.808 175.410 174.600 0.003 0.000 1.305 20 S CA -0.353 57.846 58.200 -0.002 0.000 1.058 20 S CB 0.183 63.379 63.200 -0.007 0.000 0.899 20 S HN 0.654 nan 8.310 nan 0.000 0.493 21 E N 2.358 122.567 120.200 0.015 0.000 2.476 21 E HA 0.082 4.432 4.350 0.000 0.000 0.199 21 E C 0.269 176.874 176.600 0.008 0.000 1.021 21 E CA 0.008 56.416 56.400 0.013 0.000 0.907 21 E CB 0.055 29.770 29.700 0.025 0.000 0.974 21 E HN 0.620 nan 8.360 nan 0.000 0.489 22 c N 1.153 119.756 118.600 0.005 0.000 2.676 22 c HA 0.239 4.809 4.570 0.000 0.000 0.416 22 c C 1.665 175.751 174.090 -0.006 0.000 1.299 22 c CA -0.183 56.142 56.329 -0.007 0.000 2.048 22 c CB 0.195 42.698 42.510 -0.012 0.000 2.713 22 c HN 0.363 nan 8.230 nan 0.000 0.624 23 R N -0.532 119.962 120.500 -0.010 0.000 2.568 23 R HA 0.101 4.442 4.340 0.000 0.000 0.254 23 R C 0.228 176.525 176.300 -0.005 0.000 0.925 23 R CA -0.129 55.968 56.100 -0.005 0.000 1.025 23 R CB 0.281 30.578 30.300 -0.005 0.000 1.428 23 R HN 0.765 nan 8.270 nan 0.000 0.573 24 E N 1.413 121.606 120.200 -0.013 0.000 2.392 24 E HA 0.037 4.387 4.350 0.000 0.000 0.264 24 E C -0.496 176.107 176.600 0.005 0.000 1.024 24 E CA 0.326 56.720 56.400 -0.010 0.000 0.903 24 E CB 0.964 30.648 29.700 -0.027 0.000 0.963 24 E HN -0.122 nan 8.360 nan 0.000 0.432 25 R N 2.394 122.902 120.500 0.014 0.000 2.562 25 R HA 0.366 4.706 4.340 0.000 0.000 0.298 25 R C -1.060 175.266 176.300 0.044 0.000 0.961 25 R CA -0.466 55.652 56.100 0.031 0.000 0.881 25 R CB 0.793 31.110 30.300 0.029 0.000 1.159 25 R HN 0.401 nan 8.270 nan 0.000 0.450 26 L N 2.095 123.358 121.223 0.068 0.000 2.399 26 L HA 0.452 4.792 4.340 0.000 0.000 0.266 26 L C 0.115 177.033 176.870 0.080 0.000 1.114 26 L CA -0.517 54.376 54.840 0.088 0.000 0.804 26 L CB 1.759 43.897 42.059 0.131 0.000 1.146 26 L HN 0.757 nan 8.230 nan 0.000 0.451 27 T N -0.400 114.200 114.554 0.076 0.000 2.853 27 T HA 0.350 4.700 4.350 0.000 0.000 0.317 27 T C -0.014 174.726 174.700 0.066 0.000 1.059 27 T CA -1.020 61.117 62.100 0.060 0.000 0.954 27 T CB 0.347 69.243 68.868 0.046 0.000 0.994 27 T HN 0.600 nan 8.240 nan 0.000 0.479 28 R N 2.816 123.352 120.500 0.059 0.000 2.641 28 R HA 0.413 4.753 4.340 0.000 0.000 0.269 28 R C -2.280 174.035 176.300 0.024 0.000 1.074 28 R CA -1.316 54.811 56.100 0.044 0.000 1.133 28 R CB -0.484 29.830 30.300 0.023 0.000 1.029 28 R HN 0.368 nan 8.270 nan 0.000 0.488 29 P HA 0.120 nan 4.420 nan 0.000 0.280 29 P C -0.443 176.885 177.300 0.048 0.000 1.244 29 P CA -0.529 62.577 63.100 0.010 0.000 0.784 29 P CB 1.225 32.919 31.700 -0.009 0.000 0.913 30 V N 4.097 124.054 119.914 0.071 0.000 2.775 30 V HA 0.204 4.324 4.120 0.000 0.000 0.299 30 V C 2.053 178.211 176.094 0.107 0.000 1.062 30 V CA -0.146 62.232 62.300 0.130 0.000 1.063 30 V CB 0.966 32.908 31.823 0.199 0.000 0.994 30 V HN 0.673 nan 8.190 nan 0.000 0.483 31 R N 1.830 122.393 120.500 0.106 0.000 2.175 31 R HA 0.159 4.499 4.340 0.000 0.000 0.202 31 R C -0.254 175.955 176.300 -0.150 0.000 1.018 31 R CA 0.287 56.339 56.100 -0.080 0.000 1.029 31 R CB 0.283 30.408 30.300 -0.293 0.000 0.959 31 R HN 0.687 nan 8.270 nan 0.000 0.480 32 Y N -0.599 119.883 120.300 0.302 0.000 2.528 32 Y HA 0.525 5.075 4.550 0.000 0.000 0.335 32 Y C -0.510 175.578 175.900 0.312 0.000 1.093 32 Y CA -1.042 57.266 58.100 0.347 0.000 1.134 32 Y CB 2.178 40.906 38.460 0.448 0.000 1.253 32 Y HN -0.353 nan 8.280 nan 0.000 0.478 33 V N 2.446 122.638 119.914 0.463 0.000 2.623 33 V HA 0.382 4.503 4.120 0.000 0.000 0.304 33 V C -1.139 175.132 176.094 0.296 0.000 1.054 33 V CA -0.917 61.584 62.300 0.336 0.000 0.882 33 V CB 1.799 33.806 31.823 0.305 0.000 1.002 33 V HN 0.514 nan 8.190 nan 0.000 0.424 34 V N 5.389 125.435 119.914 0.221 0.000 2.334 34 V HA 0.375 4.495 4.120 0.000 0.000 0.281 34 V C 0.068 176.239 176.094 0.129 0.000 1.016 34 V CA -0.657 61.743 62.300 0.167 0.000 0.832 34 V CB 1.654 33.602 31.823 0.209 0.000 0.999 34 V HN 0.613 nan 8.190 nan 0.000 0.439 35 V N 5.307 125.316 119.914 0.158 0.000 2.488 35 V HA 0.396 4.517 4.120 0.000 0.000 0.277 35 V C 0.557 176.730 176.094 0.133 0.000 1.046 35 V CA 0.413 62.805 62.300 0.154 0.000 0.986 35 V CB 1.215 33.097 31.823 0.099 0.000 0.989 35 V HN 1.022 nan 8.190 nan 0.000 0.475 36 S N 3.290 119.067 115.700 0.128 0.000 2.823 36 S HA 0.775 5.245 4.470 0.000 0.000 0.316 36 S C -0.718 174.043 174.600 0.269 0.000 1.116 36 S CA -0.780 57.521 58.200 0.168 0.000 0.911 36 S CB 1.805 65.045 63.200 0.066 0.000 1.276 36 S HN 1.029 nan 8.310 nan 0.000 0.565 37 H N -2.291 116.873 119.070 0.156 0.000 3.087 37 H HA 0.420 4.977 4.556 0.000 0.000 0.348 37 H C 0.325 175.760 175.328 0.178 0.000 1.092 37 H CA -0.504 55.659 56.048 0.192 0.000 1.285 37 H CB 0.703 30.643 29.762 0.298 0.000 1.875 37 H HN 0.521 nan 8.280 nan 0.000 0.512 38 T N 0.873 115.436 114.554 0.015 0.000 2.977 38 T HA 0.005 4.355 4.350 0.000 0.000 0.271 38 T C 1.722 176.328 174.700 -0.156 0.000 1.105 38 T CA 0.675 62.784 62.100 0.015 0.000 1.116 38 T CB -0.432 68.452 68.868 0.026 0.000 0.878 38 T HN 1.523 nan 8.240 nan 0.000 0.509 39 A N 0.102 122.607 122.820 -0.524 0.000 2.861 39 A HA -0.016 4.305 4.320 0.000 0.000 0.261 39 A C 1.078 178.526 177.584 -0.226 0.000 1.351 39 A CA 1.339 53.043 52.037 -0.555 0.000 0.904 39 A CB -2.153 16.588 19.000 -0.431 0.000 1.076 39 A HN 1.154 nan 8.150 nan 0.000 0.729 40 G N -0.855 107.848 108.800 -0.163 0.000 3.019 40 G HA2 0.665 4.625 3.960 0.000 0.000 0.152 40 G HA3 0.665 4.625 3.960 0.000 0.000 0.152 40 G C 0.307 175.144 174.900 -0.105 0.000 1.320 40 G CA 0.545 45.574 45.100 -0.119 0.000 1.013 40 G HN 1.689 nan 8.290 nan 0.000 0.593 41 S N -0.084 115.552 115.700 -0.106 0.000 2.585 41 S HA 0.457 4.927 4.470 0.000 0.000 0.277 41 S C 0.217 174.745 174.600 -0.119 0.000 1.241 41 S CA -0.661 57.460 58.200 -0.132 0.000 1.041 41 S CB 0.916 64.008 63.200 -0.179 0.000 0.987 41 S HN 0.882 nan 8.310 nan 0.000 0.512 42 H N -0.582 118.427 119.070 -0.102 0.000 2.437 42 H HA 0.725 5.282 4.556 0.000 0.000 0.338 42 H C 0.150 175.451 175.328 -0.044 0.000 1.495 42 H CA -0.803 55.205 56.048 -0.066 0.000 1.453 42 H CB 0.333 30.062 29.762 -0.055 0.000 1.707 42 H HN 1.030 nan 8.280 nan 0.000 0.655 43 c N -0.643 118.014 118.600 0.095 0.000 3.239 43 c HA 0.362 4.932 4.570 0.000 0.000 0.329 43 c C -0.736 173.415 174.090 0.101 0.000 1.252 43 c CA -0.552 55.789 56.329 0.020 0.000 1.323 43 c CB 1.437 43.915 42.510 -0.054 0.000 1.663 43 c HN 0.973 nan 8.230 nan 0.000 0.487 44 D N -0.010 120.437 120.400 0.078 0.000 2.636 44 D HA 0.318 4.958 4.640 0.000 0.000 0.270 44 D C 0.157 176.497 176.300 0.068 0.000 1.430 44 D CA 0.257 54.311 54.000 0.090 0.000 0.796 44 D CB 0.233 41.096 40.800 0.106 0.000 1.117 44 D HN 1.057 nan 8.370 nan 0.000 0.480 45 T N -3.825 110.764 114.554 0.058 0.000 2.909 45 T HA 0.498 4.848 4.350 0.000 0.000 0.299 45 T C -2.518 172.232 174.700 0.084 0.000 1.073 45 T CA -1.938 60.198 62.100 0.060 0.000 0.999 45 T CB 2.684 71.577 68.868 0.042 0.000 1.098 45 T HN -0.404 nan 8.240 nan 0.000 0.477 46 P HA 0.071 nan 4.420 nan 0.000 0.225 46 P C 1.355 178.745 177.300 0.151 0.000 1.148 46 P CA 0.892 64.098 63.100 0.176 0.000 0.779 46 P CB -0.064 31.714 31.700 0.129 0.000 0.780 47 A N -0.073 122.799 122.820 0.087 0.000 1.903 47 A HA -0.094 4.226 4.320 0.000 0.000 0.213 47 A C 2.316 179.918 177.584 0.030 0.000 1.185 47 A CA 1.810 53.886 52.037 0.064 0.000 0.628 47 A CB -1.275 17.752 19.000 0.046 0.000 0.830 47 A HN 0.307 nan 8.150 nan 0.000 0.446 48 S N -1.289 114.415 115.700 0.006 0.000 2.414 48 S HA -0.117 4.354 4.470 0.000 0.000 0.227 48 S C 1.828 176.373 174.600 -0.091 0.000 1.022 48 S CA 1.140 59.319 58.200 -0.034 0.000 0.958 48 S CB -1.010 62.168 63.200 -0.037 0.000 0.797 48 S HN 0.506 nan 8.310 nan 0.000 0.493 49 c N 1.933 120.464 118.600 -0.116 0.000 2.446 49 c HA 0.363 4.934 4.570 0.000 0.000 0.279 49 c C 3.206 176.966 174.090 -0.550 0.000 1.366 49 c CA 0.410 56.542 56.329 -0.327 0.000 1.763 49 c CB -1.539 40.784 42.510 -0.312 0.000 1.929 49 c HN 0.763 nan 8.230 nan 0.000 0.509 50 A N -0.549 122.121 122.820 -0.250 0.000 1.969 50 A HA -0.167 4.153 4.320 0.000 0.000 0.218 50 A C 2.233 179.790 177.584 -0.045 0.000 1.169 50 A CA 1.235 53.224 52.037 -0.080 0.000 0.635 50 A CB -0.467 18.654 19.000 0.201 0.000 0.810 50 A HN 0.603 nan 8.150 nan 0.000 0.445 51 Q N -0.722 119.047 119.800 -0.052 0.000 2.016 51 Q HA -0.181 4.159 4.340 0.000 0.000 0.200 51 Q C 2.298 178.254 176.000 -0.073 0.000 0.978 51 Q CA 1.429 57.217 55.803 -0.024 0.000 0.833 51 Q CB -0.368 28.353 28.738 -0.029 0.000 0.895 51 Q HN 0.620 nan 8.270 nan 0.000 0.427 52 Q N -0.022 119.687 119.800 -0.151 0.000 2.077 52 Q HA -0.153 4.188 4.340 0.000 0.000 0.206 52 Q C 1.953 177.825 176.000 -0.213 0.000 0.989 52 Q CA 1.691 57.389 55.803 -0.174 0.000 0.853 52 Q CB -0.440 28.169 28.738 -0.215 0.000 0.907 52 Q HN 0.392 nan 8.270 nan 0.000 0.418 53 A N 0.615 123.208 122.820 -0.378 0.000 1.986 53 A HA -0.270 4.051 4.320 0.000 0.000 0.220 53 A C 2.029 179.486 177.584 -0.211 0.000 1.171 53 A CA 1.924 53.630 52.037 -0.551 0.000 0.640 53 A CB -0.484 17.818 19.000 -1.163 0.000 0.811 53 A HN 0.495 nan 8.150 nan 0.000 0.451 54 Q N -0.552 119.271 119.800 0.038 0.000 2.083 54 Q HA -0.122 4.218 4.340 0.000 0.000 0.198 54 Q C 1.881 177.948 176.000 0.113 0.000 0.969 54 Q CA 1.219 57.145 55.803 0.204 0.000 0.838 54 Q CB -0.185 28.672 28.738 0.199 0.000 0.900 54 Q HN 0.676 nan 8.270 nan 0.000 0.436 55 N N 0.464 119.191 118.700 0.045 0.000 2.013 55 N HA -0.156 4.584 4.740 0.000 0.000 0.195 55 N C 1.948 177.517 175.510 0.098 0.000 1.051 55 N CA 1.392 54.472 53.050 0.050 0.000 0.851 55 N CB -0.870 37.615 38.487 -0.003 0.000 1.044 55 N HN 0.020 nan 8.380 nan 0.000 0.422 56 V N 1.678 121.621 119.914 0.048 0.000 2.278 56 V HA -0.288 3.832 4.120 0.000 0.000 0.251 56 V C 2.621 178.726 176.094 0.018 0.000 1.062 56 V CA 1.928 64.267 62.300 0.065 0.000 1.038 56 V CB -0.710 31.092 31.823 -0.036 0.000 0.646 56 V HN 0.427 nan 8.190 nan 0.000 0.447 57 Q N 0.217 120.037 119.800 0.032 0.000 2.020 57 Q HA -0.223 4.118 4.340 0.000 0.000 0.202 57 Q C 2.512 178.603 176.000 0.151 0.000 0.982 57 Q CA 2.503 58.365 55.803 0.099 0.000 0.838 57 Q CB -0.176 28.724 28.738 0.269 0.000 0.899 57 Q HN 0.821 nan 8.270 nan 0.000 0.423 58 S N -0.138 115.656 115.700 0.156 0.000 2.370 58 S HA -0.237 4.233 4.470 0.000 0.000 0.226 58 S C 1.904 176.593 174.600 0.147 0.000 1.033 58 S CA 1.316 59.596 58.200 0.133 0.000 1.011 58 S CB -1.037 62.231 63.200 0.113 0.000 0.852 58 S HN 0.621 nan 8.310 nan 0.000 0.457 59 Y N 2.688 123.034 120.300 0.076 0.000 2.224 59 Y HA -0.164 4.387 4.550 0.000 0.000 0.289 59 Y C 2.293 178.214 175.900 0.035 0.000 1.146 59 Y CA 1.734 59.867 58.100 0.055 0.000 1.182 59 Y CB -0.919 37.595 38.460 0.091 0.000 0.983 59 Y HN 0.453 nan 8.280 nan 0.000 0.524 60 H N -2.013 116.884 119.070 -0.289 0.000 2.470 60 H HA -0.062 4.495 4.556 0.000 0.000 0.289 60 H C 2.225 177.400 175.328 -0.256 0.000 1.033 60 H CA 1.125 56.917 56.048 -0.426 0.000 1.331 60 H CB 0.236 29.952 29.762 -0.078 0.000 1.414 60 H HN 0.376 nan 8.280 nan 0.000 0.545 61 V N 1.474 121.408 119.914 0.033 0.000 2.672 61 V HA -0.088 4.032 4.120 0.000 0.000 0.242 61 V C 2.287 178.376 176.094 -0.009 0.000 1.059 61 V CA 1.041 63.373 62.300 0.053 0.000 1.081 61 V CB 0.028 31.908 31.823 0.095 0.000 0.752 61 V HN 0.403 nan 8.190 nan 0.000 0.472 62 R N -0.881 119.605 120.500 -0.024 0.000 2.225 62 R HA 0.186 4.526 4.340 0.000 0.000 0.194 62 R C 1.664 177.923 176.300 -0.068 0.000 0.957 62 R CA 1.054 57.138 56.100 -0.026 0.000 1.042 62 R CB -0.567 29.738 30.300 0.007 0.000 1.004 62 R HN 0.487 nan 8.270 nan 0.000 0.509 63 N N 1.117 119.745 118.700 -0.120 0.000 2.220 63 N HA 0.069 4.810 4.740 0.000 0.000 0.182 63 N C 1.598 176.941 175.510 -0.278 0.000 1.023 63 N CA 0.790 53.753 53.050 -0.146 0.000 0.856 63 N CB 0.138 38.580 38.487 -0.075 0.000 0.997 63 N HN 0.092 nan 8.380 nan 0.000 0.429 64 L N -0.282 120.635 121.223 -0.510 0.000 2.509 64 L HA 0.265 4.606 4.340 0.000 0.000 0.222 64 L C 0.883 177.481 176.870 -0.455 0.000 1.123 64 L CA 0.026 54.457 54.840 -0.682 0.000 0.856 64 L CB -0.164 41.049 42.059 -1.409 0.000 0.985 64 L HN 0.185 nan 8.230 nan 0.000 0.456 65 G N -0.301 108.348 108.800 -0.252 0.000 2.272 65 G HA2 -0.228 3.732 3.960 0.000 0.000 0.280 65 G HA3 -0.228 3.732 3.960 0.000 0.000 0.280 65 G C -0.430 174.569 174.900 0.165 0.000 1.067 65 G CA -0.352 44.726 45.100 -0.037 0.000 0.902 65 G HN 0.154 nan 8.290 nan 0.000 0.500 66 W N -1.272 119.994 121.300 -0.055 0.000 2.436 66 W HA 0.571 5.231 4.660 0.001 0.000 0.347 66 W C 1.830 178.340 176.519 -0.014 0.000 1.136 66 W CA -1.248 56.073 57.345 -0.040 0.000 1.286 66 W CB 0.272 29.701 29.460 -0.051 0.000 1.253 66 W HN 0.601 nan 8.180 nan 0.000 0.617 67 c N -0.990 117.727 118.600 0.195 0.000 2.449 67 c HA 0.075 4.645 4.570 0.000 0.000 0.283 67 c C 0.220 174.367 174.090 0.096 0.000 1.453 67 c CA 0.725 57.113 56.329 0.098 0.000 1.779 67 c CB -1.389 41.140 42.510 0.033 0.000 1.779 67 c HN 0.585 nan 8.230 nan 0.000 0.546 68 D N -2.208 118.280 120.400 0.146 0.000 2.913 68 D HA 0.149 4.790 4.640 0.000 0.000 0.293 68 D C -0.977 175.442 176.300 0.198 0.000 1.238 68 D CA -0.313 53.767 54.000 0.134 0.000 0.738 68 D CB 1.047 41.894 40.800 0.078 0.000 1.254 68 D HN 0.099 nan 8.370 nan 0.000 0.429 69 V N 1.589 121.607 119.914 0.172 0.000 2.814 69 V HA 0.370 4.490 4.120 0.000 0.000 0.307 69 V C 1.710 177.891 176.094 0.146 0.000 1.089 69 V CA 1.600 63.974 62.300 0.123 0.000 1.212 69 V CB 0.952 32.813 31.823 0.063 0.000 0.912 69 V HN 0.719 nan 8.190 nan 0.000 0.497 70 G N 5.319 114.280 108.800 0.268 0.000 2.422 70 G HA2 -0.171 3.789 3.960 0.000 0.000 0.218 70 G HA3 -0.171 3.789 3.960 0.000 0.000 0.218 70 G C 0.377 175.222 174.900 -0.092 0.000 1.146 70 G CA 0.625 45.797 45.100 0.121 0.000 0.769 70 G HN 0.741 nan 8.290 nan 0.000 0.547 71 Y N -0.080 120.304 120.300 0.139 0.000 2.301 71 Y HA 0.280 4.830 4.550 0.000 0.000 0.328 71 Y C 1.426 177.281 175.900 -0.075 0.000 1.242 71 Y CA -0.597 57.518 58.100 0.024 0.000 1.323 71 Y CB 0.807 39.262 38.460 -0.008 0.000 1.266 71 Y HN -0.083 nan 8.280 nan 0.000 0.527 72 N N 0.376 119.088 118.700 0.021 0.000 2.290 72 N HA 0.068 4.808 4.740 0.000 0.000 0.179 72 N C -1.082 174.055 175.510 -0.622 0.000 1.016 72 N CA 0.910 53.806 53.050 -0.256 0.000 0.871 72 N CB 0.175 38.560 38.487 -0.169 0.000 0.987 72 N HN 0.394 nan 8.380 nan 0.000 0.431 73 F N -0.643 119.244 119.950 -0.104 0.000 2.601 73 F HA 0.501 5.028 4.527 0.000 0.000 0.309 73 F C -1.137 174.578 175.800 -0.141 0.000 1.089 73 F CA -0.926 56.981 58.000 -0.154 0.000 0.940 73 F CB 1.748 40.583 39.000 -0.275 0.000 1.273 73 F HN -0.317 nan 8.300 nan 0.000 0.450 74 L N 3.917 125.166 121.223 0.043 0.000 2.376 74 L HA 0.557 4.897 4.340 0.000 0.000 0.275 74 L C -1.005 175.819 176.870 -0.077 0.000 0.987 74 L CA -0.557 54.224 54.840 -0.098 0.000 0.828 74 L CB 1.532 43.487 42.059 -0.174 0.000 1.249 74 L HN 0.375 nan 8.230 nan 0.000 0.409 75 I N 2.283 122.719 120.570 -0.224 0.000 2.472 75 I HA 0.572 4.742 4.170 0.000 0.000 0.290 75 I C 0.910 176.934 176.117 -0.155 0.000 1.016 75 I CA 0.207 61.320 61.300 -0.313 0.000 1.348 75 I CB 1.225 38.675 38.000 -0.916 0.000 1.417 75 I HN 0.561 nan 8.210 nan 0.000 0.521 76 G N 3.182 111.974 108.800 -0.014 0.000 2.453 76 G HA2 0.446 4.406 3.960 0.000 0.000 0.323 76 G HA3 0.446 4.406 3.960 0.000 0.000 0.323 76 G C 0.078 175.026 174.900 0.081 0.000 1.198 76 G CA -0.421 44.713 45.100 0.057 0.000 0.959 76 G HN 0.679 nan 8.290 nan 0.000 0.482 77 E N 0.179 120.457 120.200 0.129 0.000 2.511 77 E HA -0.063 4.287 4.350 0.000 0.000 0.196 77 E C 0.927 177.595 176.600 0.113 0.000 1.066 77 E CA 0.508 56.996 56.400 0.146 0.000 0.871 77 E CB 0.376 30.195 29.700 0.197 0.000 0.863 77 E HN 0.654 nan 8.360 nan 0.000 0.520 78 D N -0.154 120.312 120.400 0.111 0.000 2.347 78 D HA -0.035 4.605 4.640 0.000 0.000 0.215 78 D C 1.354 177.699 176.300 0.074 0.000 0.976 78 D CA 0.818 54.878 54.000 0.099 0.000 0.884 78 D CB -0.003 40.874 40.800 0.128 0.000 0.915 78 D HN 0.170 nan 8.370 nan 0.000 0.526 79 G N -0.289 108.550 108.800 0.064 0.000 2.141 79 G HA2 -0.203 3.758 3.960 0.000 0.000 0.231 79 G HA3 -0.203 3.758 3.960 0.000 0.000 0.231 79 G C -0.187 174.708 174.900 -0.009 0.000 0.984 79 G CA 0.118 45.233 45.100 0.025 0.000 0.660 79 G HN 0.382 nan 8.290 nan 0.000 0.525 80 L N 0.538 121.766 121.223 0.008 0.000 2.346 80 L HA 0.674 5.014 4.340 0.000 0.000 0.276 80 L C 0.334 177.128 176.870 -0.128 0.000 1.006 80 L CA -1.364 53.414 54.840 -0.103 0.000 0.817 80 L CB 2.269 44.208 42.059 -0.200 0.000 1.272 80 L HN -0.085 nan 8.230 nan 0.000 0.421 81 V N 2.835 122.627 119.914 -0.203 0.000 2.406 81 V HA 0.212 4.333 4.120 0.000 0.000 0.272 81 V C -0.786 175.189 176.094 -0.198 0.000 1.043 81 V CA -0.296 61.923 62.300 -0.135 0.000 0.915 81 V CB 0.767 32.503 31.823 -0.146 0.000 0.988 81 V HN 0.371 nan 8.190 nan 0.000 0.466 82 Y N 2.601 122.856 120.300 -0.076 0.000 2.335 82 Y HA 0.306 4.856 4.550 0.000 0.000 0.339 82 Y C 0.713 176.597 175.900 -0.026 0.000 0.987 82 Y CA -0.633 57.390 58.100 -0.128 0.000 1.140 82 Y CB 0.931 39.126 38.460 -0.442 0.000 1.173 82 Y HN 0.612 nan 8.280 nan 0.000 0.486 83 E N 2.352 122.693 120.200 0.235 0.000 2.493 83 E HA 0.120 4.471 4.350 0.000 0.000 0.255 83 E C 0.353 177.028 176.600 0.125 0.000 0.999 83 E CA 0.202 56.677 56.400 0.125 0.000 0.934 83 E CB 0.622 30.424 29.700 0.171 0.000 0.940 83 E HN 0.985 nan 8.360 nan 0.000 0.473 84 G N 3.958 112.632 108.800 -0.211 0.000 3.411 84 G HA2 -0.025 3.935 3.960 0.000 0.000 0.186 84 G HA3 -0.025 3.935 3.960 0.000 0.000 0.186 84 G C 0.551 175.374 174.900 -0.129 0.000 1.766 84 G CA -0.319 44.741 45.100 -0.067 0.000 0.971 84 G HN 0.679 nan 8.290 nan 0.000 0.590 85 R N 0.238 120.631 120.500 -0.179 0.000 2.320 85 R HA 0.400 4.741 4.340 0.000 0.000 0.211 85 R C 1.078 177.233 176.300 -0.242 0.000 0.931 85 R CA 0.492 56.507 56.100 -0.141 0.000 1.071 85 R CB -0.494 29.770 30.300 -0.060 0.000 1.025 85 R HN 0.997 nan 8.270 nan 0.000 0.495 86 G N 1.179 109.637 108.800 -0.570 0.000 2.642 86 G HA2 -0.307 3.653 3.960 0.000 0.000 0.231 86 G HA3 -0.307 3.653 3.960 0.000 0.000 0.231 86 G C -0.153 174.547 174.900 -0.334 0.000 1.338 86 G CA -0.067 44.648 45.100 -0.643 0.000 0.883 86 G HN 0.416 nan 8.290 nan 0.000 0.570 87 W N 0.428 121.775 121.300 0.078 0.000 2.905 87 W HA 0.197 4.857 4.660 0.000 0.000 0.251 87 W C 2.226 178.798 176.519 0.089 0.000 1.305 87 W CA 0.424 57.868 57.345 0.165 0.000 1.465 87 W CB 0.153 29.718 29.460 0.176 0.000 1.122 87 W HN 0.444 nan 8.180 nan 0.000 0.659 88 N N -0.178 118.673 118.700 0.251 0.000 2.257 88 N HA 0.111 4.852 4.740 0.000 0.000 0.200 88 N C -0.252 175.320 175.510 0.102 0.000 1.163 88 N CA 0.342 53.492 53.050 0.165 0.000 0.891 88 N CB 0.525 39.091 38.487 0.132 0.000 1.067 88 N HN -0.008 nan 8.380 nan 0.000 0.497 89 I N 1.691 122.302 120.570 0.069 0.000 2.331 89 I HA 0.123 4.293 4.170 0.000 0.000 0.292 89 I C 0.752 176.895 176.117 0.043 0.000 0.998 89 I CA -0.632 60.691 61.300 0.037 0.000 1.267 89 I CB 1.172 39.176 38.000 0.005 0.000 1.386 89 I HN -0.219 nan 8.210 nan 0.000 0.476 90 K N 4.305 124.728 120.400 0.038 0.000 2.447 90 K HA 0.331 4.651 4.320 0.000 0.000 0.281 90 K C 0.239 176.846 176.600 0.013 0.000 1.031 90 K CA 0.047 56.358 56.287 0.040 0.000 1.019 90 K CB 0.278 32.783 32.500 0.008 0.000 0.918 90 K HN 0.911 nan 8.250 nan 0.000 0.476 91 G N 1.644 110.487 108.800 0.072 0.000 2.471 91 G HA2 0.603 4.564 3.960 0.000 0.000 0.332 91 G HA3 0.603 4.564 3.960 0.000 0.000 0.332 91 G C -1.329 173.556 174.900 -0.025 0.000 1.176 91 G CA -0.794 44.345 45.100 0.066 0.000 0.949 91 G HN 0.689 nan 8.290 nan 0.000 0.488 92 A N 0.192 122.916 122.820 -0.160 0.000 2.273 92 A HA 0.649 4.969 4.320 0.000 0.000 0.320 92 A C 0.171 177.676 177.584 -0.132 0.000 1.358 92 A CA -0.406 51.413 52.037 -0.362 0.000 0.910 92 A CB 0.037 18.478 19.000 -0.933 0.000 1.159 92 A HN 1.121 nan 8.150 nan 0.000 0.526 93 H N -0.530 118.510 119.070 -0.050 0.000 3.881 93 H HA 0.538 5.094 4.556 0.000 0.000 0.256 93 H C 0.285 175.676 175.328 0.105 0.000 1.069 93 H CA 0.532 56.593 56.048 0.022 0.000 1.145 93 H CB 0.617 30.418 29.762 0.064 0.000 1.445 93 H HN 0.700 nan 8.280 nan 0.000 0.700 94 A N 1.298 124.034 122.820 -0.139 0.000 3.292 94 A HA 0.660 4.980 4.320 0.000 0.000 0.231 94 A C 0.797 178.445 177.584 0.107 0.000 0.952 94 A CA 0.003 52.109 52.037 0.115 0.000 1.044 94 A CB -0.524 18.581 19.000 0.174 0.000 1.236 94 A HN 1.139 nan 8.150 nan 0.000 0.525 95 G N 1.341 110.177 108.800 0.060 0.000 2.801 95 G HA2 -0.139 3.821 3.960 0.000 0.000 0.686 95 G HA3 -0.139 3.821 3.960 0.000 0.000 0.686 95 G C -1.062 173.852 174.900 0.023 0.000 1.507 95 G CA -0.241 44.896 45.100 0.062 0.000 0.980 95 G HN 0.361 nan 8.290 nan 0.000 0.589 96 P HA -0.128 nan 4.420 nan 0.000 0.224 96 P C 1.474 178.739 177.300 -0.059 0.000 1.142 96 P CA 1.974 65.049 63.100 -0.041 0.000 0.778 96 P CB -0.051 31.627 31.700 -0.036 0.000 0.764 97 T N -2.673 111.854 114.554 -0.046 0.000 2.976 97 T HA -0.023 4.327 4.350 0.000 0.000 0.257 97 T C 1.289 175.760 174.700 -0.382 0.000 1.051 97 T CA 0.991 62.966 62.100 -0.207 0.000 1.141 97 T CB -0.460 68.283 68.868 -0.209 0.000 0.881 97 T HN 0.209 nan 8.240 nan 0.000 0.461 98 W N 1.401 122.648 121.300 -0.089 0.000 2.735 98 W HA 0.316 4.977 4.660 0.000 0.000 0.264 98 W C 2.120 178.592 176.519 -0.078 0.000 1.233 98 W CA -0.650 56.640 57.345 -0.092 0.000 1.408 98 W CB -0.413 29.006 29.460 -0.070 0.000 1.038 98 W HN 0.050 nan 8.180 nan 0.000 0.603 99 N N 1.267 119.977 118.700 0.017 0.000 2.069 99 N HA -0.200 4.540 4.740 0.000 0.000 0.196 99 N C -0.756 174.771 175.510 0.028 0.000 1.024 99 N CA 2.186 55.166 53.050 -0.118 0.000 0.869 99 N CB -2.049 36.317 38.487 -0.202 0.000 1.035 99 N HN 0.170 nan 8.380 nan 0.000 0.434 100 P HA -0.005 nan 4.420 nan 0.000 0.225 100 P C 1.133 178.487 177.300 0.091 0.000 1.156 100 P CA 1.007 64.128 63.100 0.036 0.000 0.787 100 P CB -0.035 31.659 31.700 -0.009 0.000 0.802 101 I N -3.280 117.362 120.570 0.121 0.000 3.927 101 I HA 0.315 4.485 4.170 0.000 0.000 0.332 101 I C 0.043 176.396 176.117 0.393 0.000 1.485 101 I CA -0.547 60.880 61.300 0.212 0.000 1.131 101 I CB 0.117 38.209 38.000 0.153 0.000 1.092 101 I HN -0.160 nan 8.210 nan 0.000 0.410 102 S N 0.385 116.319 115.700 0.390 0.000 2.588 102 S HA 0.630 5.100 4.470 0.000 0.000 0.275 102 S C -0.971 173.898 174.600 0.448 0.000 1.130 102 S CA -0.756 57.739 58.200 0.492 0.000 0.855 102 S CB 2.595 66.160 63.200 0.609 0.000 1.116 102 S HN 0.179 nan 8.310 nan 0.000 0.472 103 I N 1.483 122.269 120.570 0.360 0.000 2.392 103 I HA 0.552 4.722 4.170 0.000 0.000 0.295 103 I C 0.339 176.447 176.117 -0.015 0.000 0.985 103 I CA -0.454 60.987 61.300 0.234 0.000 1.221 103 I CB 1.516 39.680 38.000 0.273 0.000 1.366 103 I HN 1.032 nan 8.210 nan 0.000 0.467 104 G N 7.988 116.615 108.800 -0.288 0.000 2.415 104 G HA2 0.554 4.514 3.960 0.000 0.000 0.317 104 G HA3 0.554 4.514 3.960 0.000 0.000 0.317 104 G C -0.690 174.155 174.900 -0.092 0.000 1.152 104 G CA -0.430 44.319 45.100 -0.585 0.000 0.956 104 G HN 0.624 nan 8.290 nan 0.000 0.458 105 I N 0.392 120.948 120.570 -0.024 0.000 2.378 105 I HA 0.782 4.952 4.170 0.000 0.000 0.291 105 I C -0.440 175.655 176.117 -0.037 0.000 0.992 105 I CA -0.777 60.533 61.300 0.017 0.000 1.154 105 I CB 2.463 40.488 38.000 0.042 0.000 1.315 105 I HN 0.281 nan 8.210 nan 0.000 0.448 106 S N 5.805 121.375 115.700 -0.218 0.000 2.478 106 S HA 0.618 5.088 4.470 0.000 0.000 0.312 106 S C -0.930 173.606 174.600 -0.108 0.000 1.094 106 S CA -0.459 57.543 58.200 -0.329 0.000 1.081 106 S CB 0.682 63.098 63.200 -1.306 0.000 1.007 106 S HN 0.470 nan 8.310 nan 0.000 0.475 107 F N 4.352 124.267 119.950 -0.059 0.000 2.421 107 F HA 0.371 4.898 4.527 0.000 0.000 0.358 107 F C 0.944 176.851 175.800 0.178 0.000 1.115 107 F CA -0.423 57.610 58.000 0.056 0.000 1.160 107 F CB 0.776 39.767 39.000 -0.016 0.000 1.123 107 F HN 0.443 nan 8.300 nan 0.000 0.508 108 M N 4.301 124.024 119.600 0.204 0.000 2.522 108 M HA 0.361 4.841 4.480 0.000 0.000 0.333 108 M C 0.663 177.080 176.300 0.194 0.000 1.632 108 M CA 0.508 55.877 55.300 0.114 0.000 1.293 108 M CB -0.624 31.956 32.600 -0.033 0.000 1.857 108 M HN 0.852 nan 8.290 nan 0.000 0.456 109 G N 2.503 111.357 108.800 0.090 0.000 2.340 109 G HA2 -0.071 3.889 3.960 0.000 0.000 0.282 109 G HA3 -0.071 3.889 3.960 0.000 0.000 0.282 109 G C -1.962 172.795 174.900 -0.239 0.000 1.312 109 G CA -0.935 44.096 45.100 -0.116 0.000 0.942 109 G HN 0.591 nan 8.290 nan 0.000 0.495 110 N N -0.305 118.145 118.700 -0.417 0.000 2.399 110 N HA 0.529 5.269 4.740 0.000 0.000 0.284 110 N C -1.352 173.976 175.510 -0.303 0.000 1.025 110 N CA -0.472 52.493 53.050 -0.143 0.000 0.885 110 N CB 1.434 39.868 38.487 -0.089 0.000 1.339 110 N HN 0.479 nan 8.380 nan 0.000 0.487 111 Y N 3.299 123.758 120.300 0.265 0.000 2.685 111 Y HA 0.290 4.840 4.550 0.000 0.000 0.339 111 Y C 1.488 177.369 175.900 -0.031 0.000 0.961 111 Y CA -0.516 57.609 58.100 0.042 0.000 1.330 111 Y CB 0.556 38.992 38.460 -0.040 0.000 1.269 111 Y HN 0.412 nan 8.280 nan 0.000 0.566 112 M N 0.613 120.264 119.600 0.085 0.000 2.236 112 M HA -0.033 4.447 4.480 0.000 0.000 0.266 112 M C 0.612 176.926 176.300 0.023 0.000 1.070 112 M CA 1.430 56.752 55.300 0.036 0.000 1.137 112 M CB -0.342 32.281 32.600 0.038 0.000 1.378 112 M HN 0.561 nan 8.290 nan 0.000 0.426 113 N N -0.426 118.288 118.700 0.024 0.000 2.466 113 N HA 0.185 4.925 4.740 0.000 0.000 0.272 113 N C -0.299 175.220 175.510 0.015 0.000 1.455 113 N CA -0.141 52.917 53.050 0.013 0.000 0.875 113 N CB 1.375 39.865 38.487 0.004 0.000 1.372 113 N HN 0.167 nan 8.380 nan 0.000 0.492 114 R N 1.365 121.893 120.500 0.046 0.000 2.522 114 R HA 0.280 4.621 4.340 0.000 0.000 0.283 114 R C -1.303 175.105 176.300 0.180 0.000 1.074 114 R CA -0.514 55.622 56.100 0.061 0.000 0.925 114 R CB 2.017 32.301 30.300 -0.026 0.000 1.205 114 R HN 0.014 nan 8.270 nan 0.000 0.436 115 V N 1.981 121.957 119.914 0.104 0.000 2.539 115 V HA 0.646 4.766 4.120 0.000 0.000 0.292 115 V C -2.383 173.768 176.094 0.096 0.000 1.045 115 V CA -2.168 60.169 62.300 0.062 0.000 0.945 115 V CB 0.941 32.763 31.823 -0.002 0.000 0.993 115 V HN 0.657 nan 8.190 nan 0.000 0.464 116 P HA 0.388 nan 4.420 nan 0.000 0.272 116 P C -2.656 174.691 177.300 0.077 0.000 1.223 116 P CA -1.090 62.045 63.100 0.058 0.000 0.784 116 P CB -0.219 31.415 31.700 -0.110 0.000 0.923 117 P HA 0.106 nan 4.420 nan 0.000 0.272 117 P C -1.881 175.468 177.300 0.082 0.000 1.230 117 P CA -1.141 62.007 63.100 0.080 0.000 0.788 117 P CB -0.537 31.212 31.700 0.081 0.000 0.949 118 P HA -0.202 nan 4.420 nan 0.000 0.216 118 P C 1.415 178.751 177.300 0.061 0.000 1.157 118 P CA 1.699 64.834 63.100 0.058 0.000 0.880 118 P CB -0.036 31.687 31.700 0.039 0.000 0.791 119 R N -0.405 120.126 120.500 0.053 0.000 2.143 119 R HA -0.214 4.126 4.340 0.000 0.000 0.239 119 R C 2.370 178.698 176.300 0.047 0.000 1.126 119 R CA 2.224 58.349 56.100 0.041 0.000 0.927 119 R CB -1.587 28.738 30.300 0.043 0.000 0.860 119 R HN 0.136 nan 8.270 nan 0.000 0.433 120 A N 0.984 123.853 122.820 0.080 0.000 1.884 120 A HA -0.212 4.109 4.320 0.000 0.000 0.219 120 A C 2.248 179.917 177.584 0.142 0.000 1.197 120 A CA 1.803 53.893 52.037 0.089 0.000 0.637 120 A CB -0.888 18.232 19.000 0.200 0.000 0.827 120 A HN 0.273 nan 8.150 nan 0.000 0.450 121 L N -1.520 119.841 121.223 0.230 0.000 2.079 121 L HA -0.211 4.129 4.340 0.000 0.000 0.210 121 L C 2.904 179.835 176.870 0.101 0.000 1.081 121 L CA 1.592 56.595 54.840 0.271 0.000 0.752 121 L CB -0.584 41.612 42.059 0.228 0.000 0.896 121 L HN 0.408 nan 8.230 nan 0.000 0.433 122 R N -0.157 120.364 120.500 0.036 0.000 2.073 122 R HA -0.059 4.281 4.340 0.000 0.000 0.229 122 R C 2.457 178.721 176.300 -0.059 0.000 1.120 122 R CA 1.182 57.266 56.100 -0.027 0.000 0.967 122 R CB -0.318 29.971 30.300 -0.018 0.000 0.862 122 R HN 0.324 nan 8.270 nan 0.000 0.436 123 A N 1.195 123.982 122.820 -0.054 0.000 1.933 123 A HA -0.106 4.215 4.320 0.000 0.000 0.218 123 A C 2.326 179.827 177.584 -0.138 0.000 1.175 123 A CA 1.674 53.653 52.037 -0.097 0.000 0.628 123 A CB -0.492 18.447 19.000 -0.102 0.000 0.814 123 A HN 0.391 nan 8.150 nan 0.000 0.444 124 A N -0.921 121.826 122.820 -0.122 0.000 1.873 124 A HA -0.198 4.122 4.320 0.000 0.000 0.215 124 A C 2.129 179.628 177.584 -0.143 0.000 1.186 124 A CA 1.731 53.701 52.037 -0.112 0.000 0.616 124 A CB -0.517 18.561 19.000 0.130 0.000 0.823 124 A HN 0.606 nan 8.150 nan 0.000 0.442 125 Q N -1.034 118.643 119.800 -0.204 0.000 2.172 125 Q HA -0.121 4.219 4.340 0.000 0.000 0.200 125 Q C 1.970 177.857 176.000 -0.188 0.000 0.964 125 Q CA 1.196 56.822 55.803 -0.295 0.000 0.855 125 Q CB -0.133 28.375 28.738 -0.383 0.000 0.918 125 Q HN 0.722 nan 8.270 nan 0.000 0.444 126 N N 0.197 118.810 118.700 -0.145 0.000 2.120 126 N HA -0.175 4.566 4.740 0.000 0.000 0.188 126 N C 1.443 176.886 175.510 -0.111 0.000 1.024 126 N CA 0.726 53.709 53.050 -0.112 0.000 0.852 126 N CB -0.076 38.354 38.487 -0.095 0.000 1.003 126 N HN 0.143 nan 8.380 nan 0.000 0.424 127 L N 0.299 121.435 121.223 -0.145 0.000 2.131 127 L HA 0.004 4.344 4.340 0.000 0.000 0.210 127 L C 1.652 178.487 176.870 -0.058 0.000 1.092 127 L CA 1.394 56.137 54.840 -0.162 0.000 0.759 127 L CB -0.318 41.529 42.059 -0.354 0.000 0.903 127 L HN 0.254 nan 8.230 nan 0.000 0.435 128 L N -1.089 120.062 121.223 -0.121 0.000 2.095 128 L HA -0.050 4.290 4.340 0.000 0.000 0.204 128 L C 2.675 179.435 176.870 -0.184 0.000 1.080 128 L CA 0.916 55.651 54.840 -0.175 0.000 0.759 128 L CB -0.945 40.991 42.059 -0.205 0.000 0.914 128 L HN 0.314 nan 8.230 nan 0.000 0.439 129 A N -0.492 122.251 122.820 -0.128 0.000 1.908 129 A HA -0.304 4.016 4.320 0.000 0.000 0.218 129 A C 2.524 180.039 177.584 -0.115 0.000 1.181 129 A CA 1.960 53.938 52.037 -0.098 0.000 0.627 129 A CB -1.308 17.646 19.000 -0.077 0.000 0.818 129 A HN 0.612 nan 8.150 nan 0.000 0.445 130 c N -0.423 118.115 118.600 -0.102 0.000 2.432 130 c HA 0.024 4.594 4.570 0.000 0.000 0.277 130 c C 2.944 176.881 174.090 -0.256 0.000 1.249 130 c CA 1.303 57.569 56.329 -0.106 0.000 1.725 130 c CB -1.661 40.843 42.510 -0.010 0.000 2.028 130 c HN 0.619 nan 8.230 nan 0.000 0.477 131 G N 0.280 108.879 108.800 -0.336 0.000 2.513 131 G HA2 -0.224 3.736 3.960 0.000 0.000 0.219 131 G HA3 -0.224 3.736 3.960 0.000 0.000 0.219 131 G C 1.718 176.251 174.900 -0.612 0.000 1.160 131 G CA 1.626 46.194 45.100 -0.886 0.000 0.767 131 G HN 0.507 nan 8.290 nan 0.000 0.571 132 V N 1.360 121.060 119.914 -0.357 0.000 2.358 132 V HA -0.050 4.070 4.120 0.000 0.000 0.246 132 V C 3.292 179.274 176.094 -0.186 0.000 1.047 132 V CA 1.831 64.001 62.300 -0.216 0.000 1.035 132 V CB -0.749 31.023 31.823 -0.085 0.000 0.658 132 V HN 0.490 nan 8.190 nan 0.000 0.452 133 A N -0.461 122.251 122.820 -0.180 0.000 2.019 133 A HA -0.098 4.222 4.320 0.000 0.000 0.219 133 A C 2.042 179.529 177.584 -0.162 0.000 1.164 133 A CA 1.510 53.464 52.037 -0.138 0.000 0.644 133 A CB -0.414 18.519 19.000 -0.111 0.000 0.805 133 A HN 0.546 nan 8.150 nan 0.000 0.449 134 L N -1.670 119.400 121.223 -0.254 0.000 2.607 134 L HA 0.246 4.586 4.340 0.000 0.000 0.228 134 L C 1.617 178.343 176.870 -0.241 0.000 1.123 134 L CA 0.441 55.127 54.840 -0.257 0.000 0.890 134 L CB -0.014 41.821 42.059 -0.374 0.000 1.103 134 L HN 0.538 nan 8.230 nan 0.000 0.468 135 G N 0.060 108.724 108.800 -0.226 0.000 2.148 135 G HA2 -0.367 3.593 3.960 0.000 0.000 0.254 135 G HA3 -0.367 3.593 3.960 0.000 0.000 0.254 135 G C 1.023 175.806 174.900 -0.195 0.000 0.981 135 G CA 0.606 45.607 45.100 -0.165 0.000 0.670 135 G HN 0.438 nan 8.290 nan 0.000 0.528 136 A N -0.746 121.861 122.820 -0.355 0.000 1.855 136 A HA 0.597 4.917 4.320 0.000 0.000 0.213 136 A C 1.314 178.759 177.584 -0.232 0.000 1.195 136 A CA 1.176 52.991 52.037 -0.371 0.000 0.610 136 A CB 0.052 18.494 19.000 -0.931 0.000 0.837 136 A HN 0.710 nan 8.150 nan 0.000 0.444 137 L N -0.174 120.854 121.223 -0.325 0.000 2.334 137 L HA 0.377 4.717 4.340 0.000 0.000 0.275 137 L C 0.565 177.380 176.870 -0.091 0.000 1.036 137 L CA -0.821 53.912 54.840 -0.179 0.000 0.807 137 L CB 1.439 43.292 42.059 -0.344 0.000 1.231 137 L HN 0.414 nan 8.230 nan 0.000 0.438 138 R N 0.774 121.282 120.500 0.014 0.000 2.543 138 R HA 0.036 4.376 4.340 0.000 0.000 0.277 138 R C 1.284 177.670 176.300 0.143 0.000 1.074 138 R CA 0.423 56.556 56.100 0.056 0.000 1.076 138 R CB 1.093 31.428 30.300 0.059 0.000 0.993 138 R HN 0.831 nan 8.270 nan 0.000 0.459 139 S N 3.168 118.932 115.700 0.107 0.000 2.374 139 S HA -0.264 4.206 4.470 0.000 0.000 0.227 139 S C 1.015 175.750 174.600 0.226 0.000 1.037 139 S CA 1.582 59.876 58.200 0.157 0.000 1.024 139 S CB -0.636 62.613 63.200 0.081 0.000 0.861 139 S HN 0.902 nan 8.310 nan 0.000 0.456 140 N N 0.796 119.577 118.700 0.135 0.000 2.466 140 N HA 0.101 4.841 4.740 0.000 0.000 0.251 140 N C 0.066 175.618 175.510 0.071 0.000 1.164 140 N CA -0.769 52.325 53.050 0.072 0.000 0.888 140 N CB -0.374 38.116 38.487 0.005 0.000 1.177 140 N HN 0.713 nan 8.380 nan 0.000 0.498 141 Y N 0.190 120.566 120.300 0.128 0.000 2.607 141 Y HA 0.157 4.708 4.550 0.000 0.000 0.348 141 Y C -0.209 175.793 175.900 0.170 0.000 1.261 141 Y CA -0.612 57.525 58.100 0.062 0.000 1.480 141 Y CB 0.445 38.910 38.460 0.008 0.000 1.358 141 Y HN 0.080 nan 8.280 nan 0.000 0.630 142 E N 1.335 121.638 120.200 0.171 0.000 2.256 142 E HA 0.608 4.958 4.350 0.000 0.000 0.267 142 E C -1.505 175.304 176.600 0.349 0.000 0.892 142 E CA -1.254 55.236 56.400 0.150 0.000 0.775 142 E CB 2.661 32.402 29.700 0.067 0.000 1.207 142 E HN 0.509 nan 8.360 nan 0.000 0.420 143 V N 2.689 122.781 119.914 0.296 0.000 2.448 143 V HA 0.365 4.485 4.120 0.000 0.000 0.295 143 V C -0.377 175.794 176.094 0.129 0.000 1.025 143 V CA -0.603 61.908 62.300 0.351 0.000 0.859 143 V CB 1.527 33.677 31.823 0.546 0.000 0.988 143 V HN 0.566 nan 8.190 nan 0.000 0.431 144 K N 2.093 122.569 120.400 0.127 0.000 2.340 144 K HA 0.739 5.059 4.320 0.000 0.000 0.244 144 K C 0.195 176.886 176.600 0.151 0.000 0.973 144 K CA -0.495 55.792 56.287 -0.000 0.000 0.828 144 K CB 2.209 34.615 32.500 -0.158 0.000 1.226 144 K HN 0.842 nan 8.250 nan 0.000 0.437 145 G N -0.401 108.558 108.800 0.265 0.000 2.476 145 G HA2 0.037 3.997 3.960 0.000 0.000 0.286 145 G HA3 0.037 3.997 3.960 0.000 0.000 0.286 145 G C 0.267 175.288 174.900 0.202 0.000 1.177 145 G CA -0.094 45.194 45.100 0.313 0.000 0.870 145 G HN 0.887 nan 8.290 nan 0.000 0.528 146 H N 0.712 119.825 119.070 0.072 0.000 2.353 146 H HA -0.153 4.403 4.556 0.000 0.000 0.300 146 H C 2.619 177.936 175.328 -0.019 0.000 1.090 146 H CA 1.523 57.601 56.048 0.051 0.000 1.327 146 H CB 0.311 30.144 29.762 0.118 0.000 1.383 146 H HN 0.610 nan 8.280 nan 0.000 0.508 147 R N 0.202 120.669 120.500 -0.054 0.000 2.237 147 R HA -0.078 4.263 4.340 0.000 0.000 0.219 147 R C 0.875 177.097 176.300 -0.130 0.000 1.080 147 R CA 1.497 57.484 56.100 -0.188 0.000 0.995 147 R CB -0.038 30.067 30.300 -0.325 0.000 0.875 147 R HN 0.288 nan 8.270 nan 0.000 0.462 148 D N 0.977 121.344 120.400 -0.055 0.000 2.347 148 D HA -0.049 4.592 4.640 0.000 0.000 0.215 148 D C 1.516 177.731 176.300 -0.141 0.000 0.976 148 D CA 1.091 55.065 54.000 -0.043 0.000 0.884 148 D CB 0.703 41.517 40.800 0.023 0.000 0.915 148 D HN 0.362 nan 8.370 nan 0.000 0.526 149 V N -4.079 115.725 119.914 -0.183 0.000 3.382 149 V HA 0.348 4.468 4.120 0.000 0.000 0.296 149 V C 0.138 176.188 176.094 -0.075 0.000 1.529 149 V CA -0.330 61.815 62.300 -0.260 0.000 1.048 149 V CB 0.412 31.774 31.823 -0.768 0.000 0.878 149 V HN -0.161 nan 8.190 nan 0.000 0.442 150 Q N 0.371 120.127 119.800 -0.074 0.000 2.472 150 Q HA 0.417 4.757 4.340 0.000 0.000 0.281 150 Q C -3.123 172.804 176.000 -0.122 0.000 0.997 150 Q CA -1.654 54.111 55.803 -0.064 0.000 0.828 150 Q CB 3.150 31.859 28.738 -0.049 0.000 1.443 150 Q HN 0.081 nan 8.270 nan 0.000 0.390 151 P HA 0.088 nan 4.420 nan 0.000 0.268 151 P C -0.862 176.369 177.300 -0.115 0.000 1.282 151 P CA 0.641 63.693 63.100 -0.080 0.000 0.880 151 P CB 0.407 32.084 31.700 -0.039 0.000 0.971 152 T N 2.342 116.806 114.554 -0.150 0.000 2.770 152 T HA 0.228 4.579 4.350 0.000 0.000 0.323 152 T C 0.045 174.664 174.700 -0.134 0.000 1.683 152 T CA -0.446 61.566 62.100 -0.148 0.000 1.024 152 T CB 0.444 69.146 68.868 -0.278 0.000 1.557 152 T HN -0.136 nan 8.240 nan 0.000 0.494 153 L N 2.135 123.318 121.223 -0.066 0.000 2.477 153 L HA 0.394 4.734 4.340 0.000 0.000 0.220 153 L C 1.586 178.395 176.870 -0.102 0.000 1.106 153 L CA 0.818 55.612 54.840 -0.078 0.000 0.851 153 L CB -0.252 41.799 42.059 -0.013 0.000 0.994 153 L HN 0.670 nan 8.230 nan 0.000 0.462 154 S N 0.648 116.349 115.700 0.003 0.000 2.558 154 S HA 0.042 4.512 4.470 0.000 0.000 0.288 154 S C -1.524 173.042 174.600 -0.056 0.000 1.318 154 S CA -0.803 57.425 58.200 0.047 0.000 1.056 154 S CB 0.631 64.125 63.200 0.491 0.000 0.853 154 S HN 0.038 nan 8.310 nan 0.000 0.505 155 P HA 0.257 nan 4.420 nan 0.000 0.241 155 P C 0.328 177.131 177.300 -0.829 0.000 1.191 155 P CA 0.612 63.504 63.100 -0.347 0.000 0.771 155 P CB -0.369 31.249 31.700 -0.137 0.000 0.929 156 G N 0.264 108.758 108.800 -0.510 0.000 2.764 156 G HA2 -0.111 3.849 3.960 0.000 0.000 0.678 156 G HA3 -0.111 3.849 3.960 0.000 0.000 0.678 156 G C -0.078 174.740 174.900 -0.136 0.000 1.341 156 G CA -0.473 44.438 45.100 -0.315 0.000 0.836 156 G HN -0.137 nan 8.290 nan 0.000 0.632 157 D N 0.666 121.018 120.400 -0.079 0.000 2.172 157 D HA -0.149 4.492 4.640 0.000 0.000 0.196 157 D C 2.426 178.721 176.300 -0.007 0.000 0.999 157 D CA 1.235 55.220 54.000 -0.026 0.000 0.856 157 D CB 0.163 40.949 40.800 -0.024 0.000 0.934 157 D HN 0.389 nan 8.370 nan 0.000 0.453 158 R N 0.030 120.510 120.500 -0.033 0.000 2.062 158 R HA 0.001 4.341 4.340 0.000 0.000 0.226 158 R C 2.367 178.578 176.300 -0.148 0.000 1.125 158 R CA 0.180 56.242 56.100 -0.063 0.000 0.966 158 R CB -1.048 29.237 30.300 -0.025 0.000 0.861 158 R HN 0.224 nan 8.270 nan 0.000 0.433 159 L N 0.340 121.442 121.223 -0.202 0.000 2.131 159 L HA -0.157 4.183 4.340 0.000 0.000 0.210 159 L C 2.135 178.786 176.870 -0.365 0.000 1.092 159 L CA 1.539 56.140 54.840 -0.398 0.000 0.759 159 L CB -0.684 41.032 42.059 -0.572 0.000 0.903 159 L HN 0.114 nan 8.230 nan 0.000 0.435 160 Y N 0.483 120.573 120.300 -0.350 0.000 2.242 160 Y HA -0.205 4.345 4.550 0.000 0.000 0.291 160 Y C 2.380 178.056 175.900 -0.373 0.000 1.137 160 Y CA 1.988 59.889 58.100 -0.331 0.000 1.181 160 Y CB -0.102 38.224 38.460 -0.223 0.000 0.989 160 Y HN 0.360 nan 8.280 nan 0.000 0.527 161 E N -0.615 119.407 120.200 -0.296 0.000 2.150 161 E HA -0.174 4.176 4.350 0.000 0.000 0.193 161 E C 1.904 178.247 176.600 -0.428 0.000 0.985 161 E CA 1.154 57.344 56.400 -0.350 0.000 0.814 161 E CB -0.105 29.487 29.700 -0.179 0.000 0.752 161 E HN 0.398 nan 8.360 nan 0.000 0.466 162 I N 1.029 121.345 120.570 -0.423 0.000 2.233 162 I HA -0.219 3.951 4.170 0.000 0.000 0.243 162 I C 2.411 178.073 176.117 -0.759 0.000 1.093 162 I CA 0.992 62.039 61.300 -0.422 0.000 1.380 162 I CB -0.606 37.192 38.000 -0.336 0.000 1.067 162 I HN 0.188 nan 8.210 nan 0.000 0.413 163 I N -1.680 118.242 120.570 -1.081 0.000 2.676 163 I HA -0.179 3.992 4.170 0.000 0.000 0.259 163 I C 1.969 177.386 176.117 -1.166 0.000 1.194 163 I CA 1.202 61.541 61.300 -1.601 0.000 1.473 163 I CB -0.680 36.537 38.000 -1.304 0.000 1.096 163 I HN 0.228 nan 8.210 nan 0.000 0.443 164 Q N 0.760 119.819 119.800 -1.235 0.000 2.436 164 Q HA -0.089 4.251 4.340 0.000 0.000 0.209 164 Q C 1.931 177.536 176.000 -0.658 0.000 0.965 164 Q CA 1.465 56.379 55.803 -1.482 0.000 0.910 164 Q CB 0.016 28.010 28.738 -1.239 0.000 0.980 164 Q HN 0.545 nan 8.270 nan 0.000 0.491 165 T N -0.226 114.068 114.554 -0.433 0.000 2.978 165 T HA -0.050 4.301 4.350 0.000 0.000 0.262 165 T C -0.035 174.734 174.700 0.114 0.000 1.063 165 T CA 0.068 62.095 62.100 -0.121 0.000 1.140 165 T CB 0.081 68.912 68.868 -0.060 0.000 0.886 165 T HN 0.217 nan 8.240 nan 0.000 0.470 166 W N 3.608 124.869 121.300 -0.065 0.000 2.209 166 W HA 0.300 4.960 4.660 0.000 0.000 0.344 166 W C 0.975 177.536 176.519 0.069 0.000 1.285 166 W CA -1.457 55.909 57.345 0.034 0.000 1.267 166 W CB -0.565 28.954 29.460 0.098 0.000 1.167 166 W HN 0.116 nan 8.180 nan 0.000 0.574 167 S N 1.907 117.765 115.700 0.263 0.000 2.580 167 S HA 0.270 4.741 4.470 0.000 0.000 0.274 167 S C 0.426 175.103 174.600 0.127 0.000 1.329 167 S CA 0.338 58.580 58.200 0.070 0.000 1.036 167 S CB 1.157 64.318 63.200 -0.066 0.000 0.919 167 S HN 0.699 nan 8.310 nan 0.000 0.515 168 H N -1.255 117.807 119.070 -0.013 0.000 4.199 168 H HA -0.197 4.359 4.556 0.000 0.000 0.124 168 H C -0.431 174.930 175.328 0.055 0.000 0.666 168 H CA 1.275 57.235 56.048 -0.145 0.000 1.223 168 H CB -1.608 27.893 29.762 -0.434 0.000 0.616 168 H HN 0.846 nan 8.280 nan 0.000 0.619 169 Y N 2.991 123.385 120.300 0.157 0.000 2.402 169 Y HA 0.452 5.002 4.550 0.000 0.000 0.333 169 Y C 0.512 176.442 175.900 0.050 0.000 1.076 169 Y CA 0.236 58.401 58.100 0.108 0.000 1.299 169 Y CB 0.509 38.988 38.460 0.031 0.000 1.197 169 Y HN 0.181 nan 8.280 nan 0.000 0.517 170 R N 5.073 125.259 120.500 -0.522 0.000 2.584 170 R HA 0.625 4.965 4.340 0.000 0.000 0.276 170 R C -0.560 175.509 176.300 -0.386 0.000 1.046 170 R CA -0.067 55.858 56.100 -0.292 0.000 0.906 170 R CB 1.332 31.580 30.300 -0.086 0.000 1.215 170 R HN 1.095 nan 8.270 nan 0.000 0.449 171 A N 0.000 122.715 122.820 -0.174 0.000 2.254 171 A HA 0.000 4.320 4.320 0.000 0.000 0.244 171 A CA 0.000 51.994 52.037 -0.072 0.000 0.836 171 A CB 0.000 19.003 19.000 0.005 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486