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 2vn6_1_A DATA FIRST_RESID 2 DATA SEQUENCE TVLPKDIPGD SLKVTVGTAN GKPGDTVTVP VTFADVAKMK NVGTCNFYLG DATA SEQUENCE YDASLLEVVS VDAGPIVKNA AVNFSSSASN GTISFLFLDN TITDELITAD DATA SEQUENCE GVFANIKFKL KSVTAKTTTP VTFKDGGAFG DGTMSKIASV TKTNGSVTID DATA SEQUENCE P 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.695 174.700 -0.009 0.000 1.109 2 T CA 0.000 62.096 62.100 -0.008 0.000 1.349 2 T CB 0.000 68.864 68.868 -0.006 0.000 0.612 3 V N 1.362 121.270 119.914 -0.010 0.000 2.962 3 V HA 0.923 5.043 4.120 0.001 0.000 0.313 3 V C -0.841 175.245 176.094 -0.012 0.000 1.099 3 V CA -1.099 61.194 62.300 -0.012 0.000 0.971 3 V CB 1.989 33.803 31.823 -0.015 0.000 1.028 3 V HN 0.818 nan 8.190 nan 0.000 0.430 4 L N 2.092 123.307 121.223 -0.014 0.000 2.304 4 L HA 0.578 4.918 4.340 0.001 0.000 0.268 4 L C -1.712 175.148 176.870 -0.017 0.000 1.010 4 L CA -1.936 52.895 54.840 -0.014 0.000 0.813 4 L CB 2.538 44.590 42.059 -0.012 0.000 1.315 4 L HN 0.398 nan 8.230 nan 0.000 0.445 5 P HA -0.175 nan 4.420 nan 0.000 0.218 5 P C 0.964 178.250 177.300 -0.023 0.000 1.148 5 P CA 1.220 64.308 63.100 -0.020 0.000 0.822 5 P CB 0.069 31.758 31.700 -0.018 0.000 0.784 6 K N -0.673 119.714 120.400 -0.022 0.000 2.281 6 K HA -0.145 4.176 4.320 0.001 0.000 0.203 6 K C 0.991 177.573 176.600 -0.029 0.000 1.046 6 K CA 1.601 57.873 56.287 -0.024 0.000 0.938 6 K CB -0.648 31.841 32.500 -0.020 0.000 0.737 6 K HN 0.119 nan 8.250 nan 0.000 0.458 7 D N 0.646 121.030 120.400 -0.027 0.000 2.348 7 D HA 0.054 4.694 4.640 0.001 0.000 0.211 7 D C 0.270 176.549 176.300 -0.035 0.000 0.998 7 D CA 0.510 54.493 54.000 -0.029 0.000 0.873 7 D CB 0.403 41.190 40.800 -0.023 0.000 0.925 7 D HN 0.224 nan 8.370 nan 0.000 0.524 8 I N 3.316 123.865 120.570 -0.035 0.000 2.563 8 I HA 0.204 4.374 4.170 0.001 0.000 0.276 8 I C -2.307 173.784 176.117 -0.042 0.000 1.074 8 I CA -1.681 59.597 61.300 -0.037 0.000 1.124 8 I CB 1.160 39.142 38.000 -0.030 0.000 1.225 8 I HN -0.280 nan 8.210 nan 0.000 0.482 9 P HA 0.310 nan 4.420 nan 0.000 0.274 9 P C 0.524 177.791 177.300 -0.054 0.000 1.237 9 P CA -0.032 63.034 63.100 -0.057 0.000 0.793 9 P CB 2.070 33.724 31.700 -0.076 0.000 0.977 10 G N 0.637 109.407 108.800 -0.051 0.000 2.728 10 G HA2 0.040 4.000 3.960 0.001 0.000 0.223 10 G HA3 0.040 4.000 3.960 0.001 0.000 0.223 10 G C -0.272 174.595 174.900 -0.055 0.000 1.379 10 G CA -0.000 45.072 45.100 -0.046 0.000 0.870 10 G HN 0.453 nan 8.290 nan 0.000 0.591 11 D N 0.771 121.138 120.400 -0.055 0.000 2.383 11 D HA 0.526 5.166 4.640 0.001 0.000 0.252 11 D C -0.397 175.851 176.300 -0.087 0.000 1.166 11 D CA 0.600 54.562 54.000 -0.064 0.000 0.879 11 D CB 1.559 42.327 40.800 -0.054 0.000 1.164 11 D HN 0.073 nan 8.370 nan 0.000 0.462 12 S N 1.513 117.148 115.700 -0.108 0.000 2.533 12 S HA 0.376 4.846 4.470 0.001 0.000 0.271 12 S C -1.318 173.169 174.600 -0.188 0.000 1.143 12 S CA -0.858 57.250 58.200 -0.153 0.000 0.891 12 S CB 1.017 64.120 63.200 -0.162 0.000 1.105 12 S HN 0.325 nan 8.310 nan 0.000 0.468 13 L N 4.467 125.535 121.223 -0.259 0.000 2.410 13 L HA 0.516 4.856 4.340 0.001 0.000 0.273 13 L C -0.562 176.072 176.870 -0.392 0.000 1.144 13 L CA 0.400 55.038 54.840 -0.337 0.000 0.863 13 L CB 0.248 42.033 42.059 -0.457 0.000 1.140 13 L HN 0.451 nan 8.230 nan 0.000 0.463 14 K N 5.341 125.554 120.400 -0.311 0.000 2.234 14 K HA 0.470 4.791 4.320 0.001 0.000 0.277 14 K C -1.178 175.248 176.600 -0.292 0.000 1.038 14 K CA -0.443 55.683 56.287 -0.267 0.000 0.888 14 K CB 1.658 34.074 32.500 -0.141 0.000 1.091 14 K HN 0.426 nan 8.250 nan 0.000 0.467 15 V N 2.932 122.642 119.914 -0.340 0.000 2.407 15 V HA 0.348 4.469 4.120 0.001 0.000 0.291 15 V C -0.377 175.717 176.094 -0.001 0.000 1.018 15 V CA -0.699 61.479 62.300 -0.203 0.000 0.842 15 V CB 1.729 33.271 31.823 -0.468 0.000 0.996 15 V HN 0.702 nan 8.190 nan 0.000 0.426 16 T N 4.002 118.632 114.554 0.126 0.000 2.840 16 T HA 0.472 4.823 4.350 0.001 0.000 0.287 16 T C -0.274 174.526 174.700 0.167 0.000 0.991 16 T CA -0.449 61.738 62.100 0.145 0.000 0.964 16 T CB 1.754 70.669 68.868 0.078 0.000 0.954 16 T HN 0.300 nan 8.240 nan 0.000 0.438 17 V N 3.460 123.484 119.914 0.183 0.000 2.488 17 V HA 0.525 4.645 4.120 0.001 0.000 0.277 17 V C 1.250 177.409 176.094 0.108 0.000 1.046 17 V CA -0.229 62.142 62.300 0.118 0.000 0.986 17 V CB 1.004 32.870 31.823 0.072 0.000 0.989 17 V HN 1.032 nan 8.190 nan 0.000 0.475 18 G N 3.863 112.723 108.800 0.099 0.000 2.494 18 G HA2 0.588 4.548 3.960 0.001 0.000 0.270 18 G HA3 0.588 4.548 3.960 0.001 0.000 0.270 18 G C 0.053 175.003 174.900 0.084 0.000 1.423 18 G CA 0.335 45.484 45.100 0.083 0.000 1.055 18 G HN 0.859 nan 8.290 nan 0.000 0.536 19 T N -4.095 110.501 114.554 0.070 0.000 2.906 19 T HA 0.777 5.128 4.350 0.001 0.000 0.295 19 T C -0.569 174.167 174.700 0.061 0.000 1.075 19 T CA -0.037 62.100 62.100 0.062 0.000 1.005 19 T CB 1.970 70.865 68.868 0.045 0.000 1.136 19 T HN 1.782 nan 8.240 nan 0.000 0.498 20 A N 1.630 124.483 122.820 0.056 0.000 2.606 20 A HA 0.888 5.208 4.320 0.001 0.000 0.293 20 A C -1.256 176.349 177.584 0.036 0.000 1.082 20 A CA -1.042 51.027 52.037 0.054 0.000 0.685 20 A CB 1.466 20.516 19.000 0.083 0.000 1.284 20 A HN 1.429 nan 8.150 nan 0.000 0.408 21 N N -0.861 117.858 118.700 0.032 0.000 2.494 21 N HA 0.822 5.562 4.740 0.001 0.000 0.270 21 N C -0.349 175.175 175.510 0.023 0.000 1.285 21 N CA -0.010 53.053 53.050 0.022 0.000 0.812 21 N CB 1.900 40.398 38.487 0.017 0.000 1.557 21 N HN 1.590 nan 8.380 nan 0.000 0.487 22 G N -0.497 108.315 108.800 0.018 0.000 2.340 22 G HA2 0.397 4.357 3.960 0.001 0.000 0.299 22 G HA3 0.397 4.357 3.960 0.001 0.000 0.299 22 G C -1.951 172.958 174.900 0.015 0.000 1.291 22 G CA -1.003 44.108 45.100 0.019 0.000 0.841 22 G HN 0.815 nan 8.290 nan 0.000 0.500 23 K N -0.408 120.001 120.400 0.015 0.000 2.166 23 K HA 0.688 5.009 4.320 0.001 0.000 0.245 23 K C -2.853 173.756 176.600 0.016 0.000 0.967 23 K CA -1.805 54.490 56.287 0.013 0.000 0.863 23 K CB 2.126 34.633 32.500 0.012 0.000 1.107 23 K HN 0.139 nan 8.250 nan 0.000 0.436 24 P HA -0.102 nan 4.420 nan 0.000 0.261 24 P C 0.595 177.907 177.300 0.019 0.000 1.173 24 P CA 1.658 64.768 63.100 0.017 0.000 0.760 24 P CB 0.302 32.010 31.700 0.014 0.000 0.783 25 G N 2.106 110.921 108.800 0.024 0.000 2.234 25 G HA2 -0.190 3.771 3.960 0.001 0.000 0.235 25 G HA3 -0.190 3.771 3.960 0.001 0.000 0.235 25 G C 0.025 174.941 174.900 0.026 0.000 0.997 25 G CA -0.282 44.833 45.100 0.024 0.000 0.623 25 G HN 0.496 nan 8.290 nan 0.000 0.514 26 D N 1.302 121.719 120.400 0.027 0.000 2.382 26 D HA 0.507 5.148 4.640 0.001 0.000 0.240 26 D C 0.422 176.746 176.300 0.041 0.000 1.146 26 D CA 0.808 54.826 54.000 0.030 0.000 0.897 26 D CB 0.922 41.739 40.800 0.029 0.000 1.197 26 D HN 0.102 nan 8.370 nan 0.000 0.432 27 T N 0.827 115.404 114.554 0.038 0.000 2.771 27 T HA 0.508 4.859 4.350 0.001 0.000 0.281 27 T C -0.022 174.707 174.700 0.049 0.000 0.982 27 T CA -0.731 61.397 62.100 0.047 0.000 0.978 27 T CB 0.964 69.848 68.868 0.028 0.000 0.930 27 T HN 0.222 nan 8.240 nan 0.000 0.447 28 V N 1.159 121.120 119.914 0.078 0.000 3.046 28 V HA 0.857 4.977 4.120 0.001 0.000 0.316 28 V C -0.220 175.922 176.094 0.080 0.000 1.104 28 V CA -0.824 61.523 62.300 0.077 0.000 1.006 28 V CB 2.028 33.907 31.823 0.094 0.000 1.058 28 V HN 0.733 nan 8.190 nan 0.000 0.440 29 T N 2.082 116.670 114.554 0.057 0.000 2.797 29 T HA 0.650 5.001 4.350 0.001 0.000 0.279 29 T C -0.546 174.197 174.700 0.071 0.000 0.991 29 T CA -0.302 61.817 62.100 0.031 0.000 0.979 29 T CB 1.409 70.277 68.868 0.001 0.000 0.943 29 T HN 0.709 nan 8.240 nan 0.000 0.444 30 V N 7.130 127.093 119.914 0.081 0.000 2.350 30 V HA 0.399 4.519 4.120 0.001 0.000 0.285 30 V C -2.097 174.043 176.094 0.076 0.000 1.014 30 V CA -1.981 60.395 62.300 0.125 0.000 0.831 30 V CB 1.481 33.468 31.823 0.274 0.000 1.000 30 V HN 0.703 nan 8.190 nan 0.000 0.433 31 P HA 0.351 nan 4.420 nan 0.000 0.281 31 P C -0.936 176.413 177.300 0.082 0.000 1.249 31 P CA -0.329 62.802 63.100 0.051 0.000 0.810 31 P CB 1.893 33.614 31.700 0.036 0.000 1.008 32 V N 2.427 122.396 119.914 0.091 0.000 2.357 32 V HA 0.336 4.456 4.120 0.001 0.000 0.284 32 V C 0.289 176.470 176.094 0.145 0.000 1.018 32 V CA -0.139 62.242 62.300 0.135 0.000 0.841 32 V CB 1.275 33.196 31.823 0.162 0.000 0.991 32 V HN 0.552 nan 8.190 nan 0.000 0.437 33 T N 5.525 120.177 114.554 0.163 0.000 2.823 33 T HA 0.657 5.007 4.350 0.001 0.000 0.279 33 T C -0.709 174.183 174.700 0.320 0.000 0.998 33 T CA -0.278 61.913 62.100 0.153 0.000 0.994 33 T CB 1.069 69.996 68.868 0.098 0.000 0.960 33 T HN 0.242 nan 8.240 nan 0.000 0.448 34 F N 1.881 121.838 119.950 0.012 0.000 2.422 34 F HA 0.771 5.299 4.527 0.000 0.000 0.333 34 F C 0.507 176.282 175.800 -0.042 0.000 1.095 34 F CA -1.833 56.138 58.000 -0.048 0.000 1.038 34 F CB 1.173 40.145 39.000 -0.047 0.000 1.156 34 F HN 0.685 nan 8.300 nan 0.000 0.483 35 A N 1.727 124.597 122.820 0.083 0.000 2.515 35 A HA 0.686 5.007 4.320 0.001 0.000 0.296 35 A C -0.541 177.021 177.584 -0.037 0.000 1.094 35 A CA -0.686 51.365 52.037 0.024 0.000 0.718 35 A CB 0.982 19.984 19.000 0.003 0.000 1.307 35 A HN 0.759 nan 8.150 nan 0.000 0.408 36 D N 0.101 120.487 120.400 -0.024 0.000 2.870 36 D HA -0.158 4.483 4.640 0.001 0.000 0.228 36 D C 1.113 177.388 176.300 -0.042 0.000 1.147 36 D CA 1.126 55.101 54.000 -0.041 0.000 0.757 36 D CB -1.797 38.961 40.800 -0.069 0.000 1.091 36 D HN 0.344 nan 8.370 nan 0.000 0.429 37 V N 0.241 120.151 119.914 -0.006 0.000 2.261 37 V HA -0.281 3.840 4.120 0.001 0.000 0.246 37 V C 2.721 178.822 176.094 0.012 0.000 1.047 37 V CA 2.601 64.908 62.300 0.012 0.000 1.015 37 V CB -0.528 31.344 31.823 0.082 0.000 0.642 37 V HN 0.521 nan 8.190 nan 0.000 0.446 38 A N -0.390 122.440 122.820 0.017 0.000 1.902 38 A HA -0.255 4.065 4.320 0.001 0.000 0.217 38 A C 2.344 179.929 177.584 0.002 0.000 1.181 38 A CA 2.097 54.143 52.037 0.015 0.000 0.623 38 A CB -0.537 18.473 19.000 0.016 0.000 0.818 38 A HN 0.525 nan 8.150 nan 0.000 0.443 39 K N -1.056 119.338 120.400 -0.009 0.000 2.074 39 K HA -0.155 4.165 4.320 0.001 0.000 0.209 39 K C 1.156 177.742 176.600 -0.023 0.000 1.048 39 K CA 1.727 58.003 56.287 -0.018 0.000 0.926 39 K CB -0.179 32.303 32.500 -0.029 0.000 0.713 39 K HN 0.360 nan 8.250 nan 0.000 0.444 40 M N 1.127 120.707 119.600 -0.032 0.000 2.568 40 M HA 0.060 4.540 4.480 0.001 0.000 0.226 40 M C -0.321 175.972 176.300 -0.013 0.000 1.148 40 M CA 0.668 55.945 55.300 -0.039 0.000 1.007 40 M CB -0.249 32.306 32.600 -0.076 0.000 1.651 40 M HN 0.095 nan 8.290 nan 0.000 0.488 41 K N 1.260 121.661 120.400 0.002 0.000 3.218 41 K HA -0.163 4.158 4.320 0.001 0.000 0.276 41 K C -0.614 176.009 176.600 0.038 0.000 1.173 41 K CA 0.187 56.486 56.287 0.018 0.000 0.812 41 K CB -1.709 30.800 32.500 0.016 0.000 1.275 41 K HN 0.499 nan 8.250 nan 0.000 0.504 42 N N -2.284 116.442 118.700 0.043 0.000 5.971 42 N HA -0.172 4.569 4.740 0.001 0.000 0.390 42 N C -0.624 174.946 175.510 0.099 0.000 1.130 42 N CA 1.004 54.099 53.050 0.076 0.000 2.259 42 N CB -0.166 38.375 38.487 0.090 0.000 0.654 42 N HN 0.030 nan 8.380 nan 0.000 0.614 43 V N 0.621 120.629 119.914 0.156 0.000 2.409 43 V HA 0.633 4.754 4.120 0.001 0.000 0.291 43 V C 1.350 177.657 176.094 0.356 0.000 1.020 43 V CA 0.347 62.781 62.300 0.223 0.000 0.848 43 V CB 1.343 33.315 31.823 0.249 0.000 0.990 43 V HN 0.946 nan 8.190 nan 0.000 0.430 44 G N 2.744 111.739 108.800 0.324 0.000 2.709 44 G HA2 0.285 4.245 3.960 0.001 0.000 0.208 44 G HA3 0.285 4.245 3.960 0.001 0.000 0.208 44 G C 0.487 175.569 174.900 0.305 0.000 1.129 44 G CA 0.712 46.008 45.100 0.327 0.000 0.793 44 G HN 0.637 nan 8.290 nan 0.000 0.524 45 T N -0.794 113.950 114.554 0.315 0.000 2.942 45 T HA 0.469 4.820 4.350 0.001 0.000 0.327 45 T C -1.523 173.317 174.700 0.233 0.000 1.360 45 T CA -0.067 62.168 62.100 0.225 0.000 1.055 45 T CB 0.931 69.822 68.868 0.038 0.000 1.261 45 T HN 0.747 nan 8.240 nan 0.000 0.485 46 C N 3.614 123.039 119.300 0.208 0.000 3.285 46 C HA 0.930 5.391 4.460 0.001 0.000 0.325 46 C C -1.480 173.464 174.990 -0.076 0.000 1.304 46 C CA -1.007 57.970 59.018 -0.068 0.000 1.319 46 C CB 1.298 28.931 27.740 -0.179 0.000 1.640 46 C HN 1.066 nan 8.230 nan 0.000 0.477 47 N N 0.403 118.957 118.700 -0.244 0.000 2.324 47 N HA 0.812 5.553 4.740 0.001 0.000 0.285 47 N C -1.109 174.270 175.510 -0.218 0.000 1.076 47 N CA -0.315 52.593 53.050 -0.237 0.000 0.864 47 N CB 2.512 40.878 38.487 -0.202 0.000 1.632 47 N HN 1.222 nan 8.380 nan 0.000 0.478 48 F N -1.205 118.510 119.950 -0.391 0.000 2.831 48 F HA 0.702 5.230 4.527 0.001 0.000 0.318 48 F C -2.178 173.375 175.800 -0.412 0.000 1.174 48 F CA -1.157 56.680 58.000 -0.271 0.000 0.918 48 F CB 1.140 40.251 39.000 0.185 0.000 1.364 48 F HN 0.294 nan 8.300 nan 0.000 0.475 49 Y N 1.207 121.823 120.300 0.526 0.000 2.457 49 Y HA 0.720 5.270 4.550 0.001 0.000 0.343 49 Y C -1.053 175.072 175.900 0.375 0.000 0.994 49 Y CA -1.108 57.206 58.100 0.358 0.000 1.031 49 Y CB 2.169 40.765 38.460 0.227 0.000 1.246 49 Y HN 0.554 nan 8.280 nan 0.000 0.449 50 L N 2.571 124.075 121.223 0.469 0.000 2.346 50 L HA 0.817 5.158 4.340 0.001 0.000 0.276 50 L C 0.365 177.441 176.870 0.342 0.000 1.006 50 L CA -0.950 54.079 54.840 0.316 0.000 0.817 50 L CB 2.087 44.330 42.059 0.306 0.000 1.272 50 L HN 0.888 nan 8.230 nan 0.000 0.421 51 G N 1.623 110.585 108.800 0.270 0.000 2.367 51 G HA2 0.579 4.539 3.960 0.001 0.000 0.314 51 G HA3 0.579 4.539 3.960 0.001 0.000 0.314 51 G C -1.409 173.669 174.900 0.298 0.000 1.130 51 G CA -0.193 45.049 45.100 0.237 0.000 0.864 51 G HN 0.616 nan 8.290 nan 0.000 0.486 52 Y N -0.660 119.699 120.300 0.099 0.000 2.615 52 Y HA 0.640 5.190 4.550 0.001 0.000 0.341 52 Y C -1.134 174.776 175.900 0.017 0.000 1.089 52 Y CA -1.713 56.413 58.100 0.044 0.000 1.049 52 Y CB 1.874 40.375 38.460 0.068 0.000 1.296 52 Y HN 0.374 nan 8.280 nan 0.000 0.470 53 D N 1.518 121.912 120.400 -0.010 0.000 2.411 53 D HA 0.339 4.979 4.640 0.001 0.000 0.225 53 D C 0.632 176.899 176.300 -0.055 0.000 1.156 53 D CA 0.210 54.159 54.000 -0.085 0.000 0.874 53 D CB 1.534 42.318 40.800 -0.028 0.000 1.034 53 D HN 0.844 nan 8.370 nan 0.000 0.502 54 A N 2.828 125.528 122.820 -0.199 0.000 2.168 54 A HA -0.104 4.216 4.320 0.001 0.000 0.215 54 A C 1.994 179.594 177.584 0.026 0.000 1.152 54 A CA 1.217 53.223 52.037 -0.051 0.000 0.716 54 A CB -0.259 18.656 19.000 -0.141 0.000 0.794 54 A HN 0.548 nan 8.150 nan 0.000 0.465 55 S N -0.883 114.813 115.700 -0.007 0.000 2.522 55 S HA 0.120 4.590 4.470 0.001 0.000 0.227 55 S C 1.408 176.019 174.600 0.019 0.000 0.986 55 S CA 1.006 59.209 58.200 0.006 0.000 0.929 55 S CB -0.277 62.919 63.200 -0.008 0.000 0.769 55 S HN 0.467 nan 8.310 nan 0.000 0.529 56 L N -0.543 120.695 121.223 0.024 0.000 2.685 56 L HA 0.519 4.859 4.340 0.001 0.000 0.235 56 L C -0.095 176.789 176.870 0.024 0.000 1.070 56 L CA 0.093 54.942 54.840 0.015 0.000 0.888 56 L CB 0.259 42.312 42.059 -0.010 0.000 1.203 56 L HN 0.197 nan 8.230 nan 0.000 0.499 57 L N 0.159 121.426 121.223 0.074 0.000 2.408 57 L HA 0.435 4.775 4.340 0.001 0.000 0.268 57 L C -0.558 176.473 176.870 0.269 0.000 0.986 57 L CA -0.331 54.566 54.840 0.094 0.000 0.820 57 L CB 2.783 44.732 42.059 -0.183 0.000 1.303 57 L HN -0.058 nan 8.230 nan 0.000 0.411 58 E N 2.166 122.515 120.200 0.248 0.000 2.151 58 E HA 0.373 4.723 4.350 0.001 0.000 0.275 58 E C -1.300 175.439 176.600 0.232 0.000 0.936 58 E CA -0.730 55.813 56.400 0.239 0.000 0.777 58 E CB 2.081 31.865 29.700 0.140 0.000 1.108 58 E HN 0.337 nan 8.360 nan 0.000 0.401 59 V N 5.676 125.681 119.914 0.152 0.000 2.439 59 V HA -0.011 4.110 4.120 0.001 0.000 0.271 59 V C 1.095 177.155 176.094 -0.056 0.000 1.040 59 V CA 0.026 62.277 62.300 -0.082 0.000 1.002 59 V CB 1.065 32.778 31.823 -0.182 0.000 1.000 59 V HN 0.689 nan 8.190 nan 0.000 0.477 60 V N 3.806 123.661 119.914 -0.099 0.000 2.575 60 V HA 0.117 4.237 4.120 0.001 0.000 0.242 60 V C 0.809 176.849 176.094 -0.089 0.000 1.045 60 V CA 1.396 63.658 62.300 -0.063 0.000 1.065 60 V CB 0.639 32.436 31.823 -0.044 0.000 0.717 60 V HN 0.966 nan 8.190 nan 0.000 0.467 61 S N -1.499 114.116 115.700 -0.141 0.000 2.567 61 S HA 0.691 5.162 4.470 0.001 0.000 0.270 61 S C -1.394 173.103 174.600 -0.173 0.000 1.152 61 S CA -0.647 57.476 58.200 -0.129 0.000 0.835 61 S CB 2.259 65.402 63.200 -0.095 0.000 1.115 61 S HN -0.059 nan 8.310 nan 0.000 0.459 62 V N 1.997 121.832 119.914 -0.132 0.000 2.525 62 V HA 0.610 4.730 4.120 0.001 0.000 0.299 62 V C -1.346 174.729 176.094 -0.033 0.000 1.034 62 V CA -0.507 61.732 62.300 -0.101 0.000 0.863 62 V CB 1.630 33.364 31.823 -0.148 0.000 0.999 62 V HN 0.974 nan 8.190 nan 0.000 0.423 63 D N 2.615 122.973 120.400 -0.071 0.000 2.575 63 D HA 0.669 5.309 4.640 0.001 0.000 0.236 63 D C 0.073 176.112 176.300 -0.434 0.000 1.075 63 D CA -0.251 53.645 54.000 -0.174 0.000 0.860 63 D CB 2.600 43.298 40.800 -0.170 0.000 1.475 63 D HN 0.685 nan 8.370 nan 0.000 0.474 64 A N 0.818 123.104 122.820 -0.890 0.000 2.483 64 A HA 0.535 4.855 4.320 0.001 0.000 0.238 64 A C 0.761 177.944 177.584 -0.668 0.000 1.070 64 A CA 0.279 51.509 52.037 -1.345 0.000 0.770 64 A CB 0.216 18.329 19.000 -1.477 0.000 1.008 64 A HN 0.523 nan 8.150 nan 0.000 0.497 65 G N 0.062 108.498 108.800 -0.607 0.000 2.535 65 G HA2 0.526 4.487 3.960 0.001 0.000 0.303 65 G HA3 0.526 4.487 3.960 0.001 0.000 0.303 65 G C -1.583 173.146 174.900 -0.285 0.000 1.237 65 G CA -0.878 44.013 45.100 -0.348 0.000 0.986 65 G HN 0.502 nan 8.290 nan 0.000 0.494 66 P HA -0.012 nan 4.420 nan 0.000 0.237 66 P C 1.637 178.868 177.300 -0.115 0.000 1.178 66 P CA 0.500 63.519 63.100 -0.135 0.000 0.766 66 P CB 0.024 31.669 31.700 -0.093 0.000 0.876 67 I N -3.691 116.799 120.570 -0.133 0.000 3.251 67 I HA 0.077 4.248 4.170 0.001 0.000 0.277 67 I C 0.195 176.243 176.117 -0.115 0.000 1.268 67 I CA 0.229 61.470 61.300 -0.098 0.000 1.449 67 I CB -0.295 37.658 38.000 -0.080 0.000 1.083 67 I HN -0.360 nan 8.210 nan 0.000 0.464 68 V N 3.422 123.229 119.914 -0.177 0.000 2.385 68 V HA 0.241 4.361 4.120 0.001 0.000 0.269 68 V C 0.150 176.222 176.094 -0.037 0.000 1.043 68 V CA -0.496 61.709 62.300 -0.158 0.000 0.906 68 V CB 0.737 32.390 31.823 -0.283 0.000 0.995 68 V HN 0.256 nan 8.190 nan 0.000 0.467 69 K N 3.884 124.326 120.400 0.071 0.000 2.174 69 K HA 0.295 4.615 4.320 0.001 0.000 0.275 69 K C 0.713 177.390 176.600 0.128 0.000 1.015 69 K CA -0.494 55.845 56.287 0.086 0.000 0.933 69 K CB 0.247 32.809 32.500 0.103 0.000 1.025 69 K HN 0.598 nan 8.250 nan 0.000 0.463 70 N N 1.487 120.231 118.700 0.073 0.000 2.714 70 N HA -0.257 4.483 4.740 0.001 0.000 0.252 70 N C 0.346 175.916 175.510 0.100 0.000 1.014 70 N CA 0.718 53.811 53.050 0.072 0.000 0.735 70 N CB -0.885 37.646 38.487 0.074 0.000 0.924 70 N HN 0.781 nan 8.380 nan 0.000 0.540 71 A N 0.051 122.915 122.820 0.073 0.000 1.972 71 A HA 0.086 4.407 4.320 0.001 0.000 0.219 71 A C 2.434 180.092 177.584 0.123 0.000 1.169 71 A CA 2.095 54.194 52.037 0.103 0.000 0.635 71 A CB -0.816 18.137 19.000 -0.078 0.000 0.810 71 A HN 0.859 nan 8.150 nan 0.000 0.446 72 A N -0.734 122.123 122.820 0.061 0.000 1.986 72 A HA -0.032 4.288 4.320 0.001 0.000 0.220 72 A C 2.155 179.774 177.584 0.058 0.000 1.171 72 A CA 2.087 54.155 52.037 0.052 0.000 0.640 72 A CB -0.595 18.419 19.000 0.023 0.000 0.811 72 A HN 0.434 nan 8.150 nan 0.000 0.451 73 V N -0.224 119.726 119.914 0.060 0.000 2.672 73 V HA -0.053 4.068 4.120 0.001 0.000 0.242 73 V C 1.760 177.881 176.094 0.044 0.000 1.059 73 V CA 1.517 63.841 62.300 0.039 0.000 1.081 73 V CB -0.582 31.256 31.823 0.024 0.000 0.752 73 V HN 0.503 nan 8.190 nan 0.000 0.472 74 N N -0.790 117.967 118.700 0.094 0.000 2.424 74 N HA 0.115 4.855 4.740 0.001 0.000 0.178 74 N C -0.027 175.596 175.510 0.188 0.000 1.060 74 N CA 0.334 53.421 53.050 0.062 0.000 0.901 74 N CB 0.394 38.954 38.487 0.121 0.000 0.979 74 N HN 0.490 nan 8.380 nan 0.000 0.451 75 F N 1.246 121.257 119.950 0.101 0.000 2.520 75 F HA 0.509 5.036 4.527 0.001 0.000 0.322 75 F C -0.498 175.312 175.800 0.016 0.000 1.103 75 F CA -0.827 57.243 58.000 0.118 0.000 0.926 75 F CB 1.332 40.373 39.000 0.068 0.000 1.154 75 F HN -0.166 nan 8.300 nan 0.000 0.453 76 S N 2.909 118.269 115.700 -0.565 0.000 2.546 76 S HA 0.849 5.319 4.470 0.001 0.000 0.274 76 S C -1.034 173.139 174.600 -0.713 0.000 1.121 76 S CA -0.531 57.410 58.200 -0.431 0.000 0.887 76 S CB 1.507 64.573 63.200 -0.222 0.000 1.094 76 S HN 0.972 nan 8.310 nan 0.000 0.474 77 S N 0.284 115.719 115.700 -0.442 0.000 2.588 77 S HA 0.944 5.414 4.470 0.001 0.000 0.275 77 S C -0.757 173.662 174.600 -0.301 0.000 1.130 77 S CA -0.403 57.507 58.200 -0.484 0.000 0.855 77 S CB 1.428 64.363 63.200 -0.442 0.000 1.116 77 S HN 1.976 nan 8.310 nan 0.000 0.472 78 S N 0.167 115.678 115.700 -0.314 0.000 2.588 78 S HA 0.902 5.372 4.470 0.001 0.000 0.269 78 S C -1.044 173.462 174.600 -0.157 0.000 1.157 78 S CA -0.673 57.418 58.200 -0.182 0.000 0.824 78 S CB 1.081 64.212 63.200 -0.114 0.000 1.126 78 S HN 2.069 nan 8.310 nan 0.000 0.464 79 A N 0.550 123.329 122.820 -0.069 0.000 2.398 79 A HA 0.907 5.227 4.320 0.001 0.000 0.301 79 A C -0.533 177.085 177.584 0.057 0.000 1.041 79 A CA -0.593 51.456 52.037 0.020 0.000 0.711 79 A CB 1.638 20.663 19.000 0.042 0.000 1.240 79 A HN 1.458 nan 8.150 nan 0.000 0.420 80 S N 2.211 117.960 115.700 0.082 0.000 2.566 80 S HA 0.508 4.978 4.470 0.001 0.000 0.273 80 S C -0.515 174.107 174.600 0.036 0.000 1.157 80 S CA -0.517 57.714 58.200 0.051 0.000 0.938 80 S CB 0.449 63.663 63.200 0.023 0.000 1.087 80 S HN 0.947 nan 8.310 nan 0.000 0.474 81 N N 2.616 121.321 118.700 0.008 0.000 2.727 81 N HA -0.191 4.549 4.740 0.001 0.000 0.249 81 N C 0.774 176.216 175.510 -0.114 0.000 1.048 81 N CA 1.722 54.747 53.050 -0.042 0.000 0.714 81 N CB -1.577 36.892 38.487 -0.030 0.000 0.959 81 N HN 1.658 nan 8.380 nan 0.000 0.544 82 G N -2.412 106.254 108.800 -0.224 0.000 2.143 82 G HA2 -0.290 3.670 3.960 0.001 0.000 0.249 82 G HA3 -0.290 3.670 3.960 0.001 0.000 0.249 82 G C 0.005 174.776 174.900 -0.214 0.000 0.981 82 G CA 0.636 45.385 45.100 -0.585 0.000 0.665 82 G HN 0.559 nan 8.290 nan 0.000 0.528 83 T N 0.771 115.369 114.554 0.073 0.000 2.841 83 T HA 0.622 4.972 4.350 0.001 0.000 0.285 83 T C 0.181 175.038 174.700 0.261 0.000 0.991 83 T CA -0.412 61.810 62.100 0.204 0.000 0.966 83 T CB 1.691 70.635 68.868 0.126 0.000 0.962 83 T HN 0.335 nan 8.240 nan 0.000 0.438 84 I N 2.567 123.310 120.570 0.289 0.000 2.336 84 I HA 0.357 4.527 4.170 0.001 0.000 0.292 84 I C 0.397 176.487 176.117 -0.044 0.000 0.991 84 I CA -0.496 60.834 61.300 0.050 0.000 1.227 84 I CB 1.354 39.344 38.000 -0.017 0.000 1.366 84 I HN 0.488 nan 8.210 nan 0.000 0.466 85 S N 5.886 121.448 115.700 -0.229 0.000 2.489 85 S HA 0.650 5.121 4.470 0.001 0.000 0.291 85 S C -0.661 173.511 174.600 -0.714 0.000 1.151 85 S CA -0.445 57.589 58.200 -0.277 0.000 1.082 85 S CB 0.808 63.965 63.200 -0.073 0.000 1.019 85 S HN 0.275 nan 8.310 nan 0.000 0.492 86 F N 2.054 121.641 119.950 -0.604 0.000 2.520 86 F HA 0.688 5.215 4.527 0.001 0.000 0.322 86 F C -0.438 175.012 175.800 -0.583 0.000 1.103 86 F CA -0.967 56.629 58.000 -0.673 0.000 0.926 86 F CB 1.558 39.999 39.000 -0.931 0.000 1.154 86 F HN 0.319 nan 8.300 nan 0.000 0.453 87 L N 4.650 125.679 121.223 -0.323 0.000 2.470 87 L HA 0.632 4.973 4.340 0.001 0.000 0.268 87 L C -2.117 174.742 176.870 -0.018 0.000 0.964 87 L CA -0.608 54.134 54.840 -0.163 0.000 0.839 87 L CB 1.625 43.571 42.059 -0.188 0.000 1.276 87 L HN 0.510 nan 8.230 nan 0.000 0.403 88 F N 6.380 126.371 119.950 0.069 0.000 2.540 88 F HA 0.834 5.361 4.527 0.000 0.000 0.317 88 F C -1.970 173.909 175.800 0.131 0.000 1.104 88 F CA -0.823 57.298 58.000 0.202 0.000 0.913 88 F CB 1.836 41.155 39.000 0.530 0.000 1.170 88 F HN 0.521 nan 8.300 nan 0.000 0.450 89 L N 5.719 126.424 121.223 -0.864 0.000 2.505 89 L HA 0.378 4.718 4.340 0.001 0.000 0.266 89 L C -1.512 174.808 176.870 -0.916 0.000 0.954 89 L CA -0.456 53.913 54.840 -0.785 0.000 0.852 89 L CB 1.537 43.408 42.059 -0.312 0.000 1.282 89 L HN 0.652 nan 8.230 nan 0.000 0.403 90 D N 2.748 122.702 120.400 -0.744 0.000 2.346 90 D HA 0.054 4.694 4.640 0.001 0.000 0.267 90 D C 0.484 176.690 176.300 -0.157 0.000 1.320 90 D CA 0.409 54.239 54.000 -0.284 0.000 0.951 90 D CB 0.633 41.421 40.800 -0.019 0.000 1.079 90 D HN 0.580 nan 8.370 nan 0.000 0.509 91 N N 1.398 120.025 118.700 -0.122 0.000 2.550 91 N HA -0.102 4.638 4.740 0.001 0.000 0.186 91 N C 1.462 176.951 175.510 -0.035 0.000 1.110 91 N CA 1.058 54.064 53.050 -0.074 0.000 0.912 91 N CB 0.123 38.577 38.487 -0.056 0.000 0.968 91 N HN 0.559 nan 8.380 nan 0.000 0.448 92 T N -2.645 111.899 114.554 -0.017 0.000 3.081 92 T HA 0.169 4.520 4.350 0.001 0.000 0.250 92 T C 1.116 175.819 174.700 0.005 0.000 1.100 92 T CA -0.087 62.014 62.100 0.002 0.000 1.038 92 T CB 0.198 69.077 68.868 0.018 0.000 0.962 92 T HN 0.020 nan 8.240 nan 0.000 0.516 93 I N 1.114 121.682 120.570 -0.003 0.000 4.124 93 I HA -0.329 3.841 4.170 0.001 0.000 0.108 93 I C 1.652 177.789 176.117 0.032 0.000 0.470 93 I CA 2.288 63.592 61.300 0.007 0.000 1.213 93 I CB -2.532 35.470 38.000 0.004 0.000 1.074 93 I HN 0.665 nan 8.210 nan 0.000 0.185 94 T N -4.164 110.412 114.554 0.036 0.000 2.959 94 T HA 0.224 4.574 4.350 0.001 0.000 0.254 94 T C 0.959 175.692 174.700 0.056 0.000 1.003 94 T CA 0.602 62.730 62.100 0.046 0.000 0.950 94 T CB 0.564 69.453 68.868 0.034 0.000 1.090 94 T HN 0.171 nan 8.240 nan 0.000 0.503 95 D N 1.685 122.118 120.400 0.055 0.000 2.417 95 D HA 0.173 4.813 4.640 0.001 0.000 0.207 95 D C 0.652 176.997 176.300 0.075 0.000 1.075 95 D CA 0.327 54.361 54.000 0.056 0.000 0.851 95 D CB 0.495 41.320 40.800 0.041 0.000 0.976 95 D HN 0.577 nan 8.370 nan 0.000 0.505 96 E N 0.525 120.787 120.200 0.103 0.000 3.575 96 E HA 0.221 4.572 4.350 0.001 0.000 0.201 96 E C -0.160 176.586 176.600 0.243 0.000 0.999 96 E CA -0.134 56.353 56.400 0.145 0.000 1.315 96 E CB 1.029 30.809 29.700 0.134 0.000 1.146 96 E HN 0.074 nan 8.360 nan 0.000 0.453 97 L N 0.945 122.294 121.223 0.210 0.000 2.464 97 L HA 0.285 4.626 4.340 0.001 0.000 0.264 97 L C 0.548 177.554 176.870 0.228 0.000 1.199 97 L CA -0.355 54.648 54.840 0.271 0.000 0.818 97 L CB 0.569 42.739 42.059 0.185 0.000 1.102 97 L HN 0.167 nan 8.230 nan 0.000 0.473 98 I N 1.241 121.939 120.570 0.213 0.000 2.379 98 I HA 0.022 4.193 4.170 0.001 0.000 0.290 98 I C 0.904 177.088 176.117 0.112 0.000 1.063 98 I CA 0.241 61.594 61.300 0.089 0.000 1.351 98 I CB 0.919 38.924 38.000 0.008 0.000 1.410 98 I HN 0.769 nan 8.210 nan 0.000 0.505 99 T N 1.471 116.075 114.554 0.082 0.000 3.004 99 T HA 0.479 4.830 4.350 0.001 0.000 0.266 99 T C 0.269 175.003 174.700 0.057 0.000 0.986 99 T CA -0.244 61.898 62.100 0.071 0.000 0.902 99 T CB 0.512 69.416 68.868 0.061 0.000 1.118 99 T HN 0.520 nan 8.240 nan 0.000 0.522 100 A N 1.036 123.889 122.820 0.055 0.000 2.380 100 A HA 0.709 5.029 4.320 0.001 0.000 0.315 100 A C -1.178 176.443 177.584 0.062 0.000 1.101 100 A CA -0.733 51.330 52.037 0.044 0.000 0.771 100 A CB 1.037 20.052 19.000 0.025 0.000 1.287 100 A HN 0.204 nan 8.150 nan 0.000 0.436 101 D N 0.054 120.488 120.400 0.056 0.000 2.372 101 D HA 0.560 5.200 4.640 0.001 0.000 0.243 101 D C 0.755 177.083 176.300 0.047 0.000 1.121 101 D CA 1.810 55.852 54.000 0.071 0.000 0.898 101 D CB 1.250 42.080 40.800 0.049 0.000 1.202 101 D HN 1.094 nan 8.370 nan 0.000 0.428 102 G N -0.697 108.136 108.800 0.055 0.000 2.339 102 G HA2 0.080 4.040 3.960 0.001 0.000 0.275 102 G HA3 0.080 4.040 3.960 0.001 0.000 0.275 102 G C -1.377 173.520 174.900 -0.005 0.000 1.323 102 G CA -0.802 44.308 45.100 0.016 0.000 0.927 102 G HN 0.394 nan 8.290 nan 0.000 0.486 103 V N 1.612 121.503 119.914 -0.039 0.000 2.470 103 V HA 0.331 4.451 4.120 0.001 0.000 0.276 103 V C 1.276 177.287 176.094 -0.137 0.000 1.040 103 V CA 0.467 62.731 62.300 -0.061 0.000 1.008 103 V CB 0.816 32.603 31.823 -0.060 0.000 0.990 103 V HN 0.713 nan 8.190 nan 0.000 0.477 104 F N 4.718 124.442 119.950 -0.377 0.000 2.270 104 F HA 0.470 4.997 4.527 0.000 0.000 0.295 104 F C 0.971 176.596 175.800 -0.291 0.000 1.087 104 F CA 0.764 58.445 58.000 -0.531 0.000 1.365 104 F CB 0.271 38.660 39.000 -1.018 0.000 1.056 104 F HN 0.523 nan 8.300 nan 0.000 0.506 105 A N 0.047 122.737 122.820 -0.216 0.000 2.594 105 A HA 0.568 4.888 4.320 0.001 0.000 0.295 105 A C -1.483 176.069 177.584 -0.052 0.000 1.071 105 A CA -0.795 51.123 52.037 -0.197 0.000 0.685 105 A CB 0.692 19.760 19.000 0.113 0.000 1.285 105 A HN 0.282 nan 8.150 nan 0.000 0.405 106 N N 0.339 118.994 118.700 -0.075 0.000 2.407 106 N HA 0.594 5.335 4.740 0.001 0.000 0.277 106 N C -1.244 174.228 175.510 -0.062 0.000 0.995 106 N CA -0.284 52.733 53.050 -0.054 0.000 0.903 106 N CB 1.722 40.157 38.487 -0.086 0.000 1.218 106 N HN 0.571 nan 8.380 nan 0.000 0.487 107 I N 1.883 122.400 120.570 -0.089 0.000 2.336 107 I HA 0.250 4.420 4.170 0.001 0.000 0.292 107 I C 0.043 175.950 176.117 -0.349 0.000 0.991 107 I CA -0.542 60.589 61.300 -0.281 0.000 1.227 107 I CB 1.073 38.803 38.000 -0.451 0.000 1.366 107 I HN 0.225 nan 8.210 nan 0.000 0.466 108 K N 6.121 126.313 120.400 -0.347 0.000 2.234 108 K HA 0.504 4.824 4.320 0.001 0.000 0.277 108 K C -1.285 175.122 176.600 -0.321 0.000 1.038 108 K CA -0.429 55.716 56.287 -0.237 0.000 0.888 108 K CB 1.122 33.546 32.500 -0.126 0.000 1.091 108 K HN 0.277 nan 8.250 nan 0.000 0.467 109 F N 2.096 122.015 119.950 -0.051 0.000 2.458 109 F HA 0.333 4.860 4.527 0.001 0.000 0.336 109 F C 0.423 176.209 175.800 -0.024 0.000 1.114 109 F CA -0.832 57.134 58.000 -0.057 0.000 0.987 109 F CB 1.556 40.521 39.000 -0.059 0.000 1.130 109 F HN 0.228 nan 8.300 nan 0.000 0.458 110 K N 3.140 123.654 120.400 0.190 0.000 2.201 110 K HA 0.527 4.848 4.320 0.001 0.000 0.278 110 K C -1.221 175.444 176.600 0.108 0.000 1.027 110 K CA -0.709 55.647 56.287 0.115 0.000 0.909 110 K CB 0.760 33.306 32.500 0.077 0.000 1.062 110 K HN 0.460 nan 8.250 nan 0.000 0.465 111 L N 4.564 125.831 121.223 0.073 0.000 2.290 111 L HA 0.275 4.616 4.340 0.001 0.000 0.284 111 L C 0.173 177.065 176.870 0.038 0.000 1.078 111 L CA 0.320 55.187 54.840 0.045 0.000 0.815 111 L CB 1.011 43.089 42.059 0.031 0.000 1.162 111 L HN 0.601 nan 8.230 nan 0.000 0.435 112 K N 0.773 121.192 120.400 0.032 0.000 2.148 112 K HA 0.529 4.849 4.320 0.001 0.000 0.239 112 K C 0.093 176.704 176.600 0.018 0.000 1.018 112 K CA -0.696 55.609 56.287 0.029 0.000 0.923 112 K CB 0.852 33.373 32.500 0.034 0.000 1.117 112 K HN 0.666 nan 8.250 nan 0.000 0.477 113 S N -0.081 115.629 115.700 0.017 0.000 2.564 113 S HA 0.360 4.830 4.470 0.001 0.000 0.278 113 S C 0.018 174.624 174.600 0.009 0.000 1.333 113 S CA -0.879 57.329 58.200 0.012 0.000 1.048 113 S CB 0.444 63.651 63.200 0.011 0.000 0.900 113 S HN 0.427 nan 8.310 nan 0.000 0.505 114 V N -0.768 119.150 119.914 0.007 0.000 3.078 114 V HA 0.725 4.845 4.120 0.001 0.000 0.311 114 V C 0.670 176.766 176.094 0.004 0.000 1.138 114 V CA -0.304 61.999 62.300 0.004 0.000 1.007 114 V CB 1.197 33.021 31.823 0.002 0.000 1.045 114 V HN 1.018 nan 8.190 nan 0.000 0.432 115 T N -1.521 113.035 114.554 0.003 0.000 3.037 115 T HA 0.695 5.045 4.350 0.001 0.000 0.251 115 T C 0.550 175.252 174.700 0.003 0.000 1.079 115 T CA 0.641 62.742 62.100 0.003 0.000 1.067 115 T CB 0.220 69.090 68.868 0.003 0.000 0.948 115 T HN 1.805 nan 8.240 nan 0.000 0.496 116 A N 0.680 123.502 122.820 0.003 0.000 2.587 116 A HA 0.637 4.957 4.320 0.001 0.000 0.293 116 A C -0.617 176.968 177.584 0.002 0.000 1.087 116 A CA -1.077 50.961 52.037 0.003 0.000 0.692 116 A CB 1.237 20.239 19.000 0.002 0.000 1.291 116 A HN 0.236 nan 8.150 nan 0.000 0.407 117 K N 0.847 121.249 120.400 0.003 0.000 2.504 117 K HA 0.223 4.544 4.320 0.001 0.000 0.278 117 K C -0.825 175.776 176.600 0.001 0.000 1.025 117 K CA 1.079 57.367 56.287 0.002 0.000 1.093 117 K CB 0.040 32.542 32.500 0.003 0.000 0.873 117 K HN 0.626 nan 8.250 nan 0.000 0.483 118 T N 3.161 117.714 114.554 -0.001 0.000 2.921 118 T HA 0.208 4.558 4.350 0.001 0.000 0.297 118 T C -1.108 173.588 174.700 -0.006 0.000 1.013 118 T CA -0.638 61.461 62.100 -0.003 0.000 0.990 118 T CB 1.808 70.674 68.868 -0.005 0.000 1.023 118 T HN 0.469 nan 8.240 nan 0.000 0.447 119 T N 2.512 117.063 114.554 -0.004 0.000 2.770 119 T HA 0.584 4.934 4.350 0.001 0.000 0.283 119 T C -0.193 174.502 174.700 -0.008 0.000 0.988 119 T CA -0.400 61.697 62.100 -0.005 0.000 0.957 119 T CB 1.351 70.220 68.868 0.002 0.000 0.930 119 T HN 0.573 nan 8.240 nan 0.000 0.443 120 T N 5.410 119.952 114.554 -0.020 0.000 2.812 120 T HA 0.582 4.932 4.350 0.001 0.000 0.282 120 T C -2.728 171.960 174.700 -0.019 0.000 0.990 120 T CA -2.276 59.811 62.100 -0.022 0.000 0.960 120 T CB 1.077 69.921 68.868 -0.039 0.000 0.948 120 T HN 0.243 nan 8.240 nan 0.000 0.438 121 P HA 0.412 nan 4.420 nan 0.000 0.282 121 P C -1.128 176.202 177.300 0.049 0.000 1.249 121 P CA -0.476 62.642 63.100 0.031 0.000 0.806 121 P CB 1.124 32.852 31.700 0.045 0.000 0.984 122 V N 2.875 122.831 119.914 0.070 0.000 2.350 122 V HA 0.421 4.541 4.120 0.001 0.000 0.285 122 V C 0.491 176.648 176.094 0.104 0.000 1.014 122 V CA -0.239 62.131 62.300 0.117 0.000 0.831 122 V CB 1.162 33.070 31.823 0.142 0.000 1.000 122 V HN 0.787 nan 8.190 nan 0.000 0.433 123 T N 1.354 115.979 114.554 0.118 0.000 2.893 123 T HA 0.714 5.065 4.350 0.001 0.000 0.291 123 T C -0.559 174.218 174.700 0.128 0.000 1.028 123 T CA -0.593 61.588 62.100 0.135 0.000 0.995 123 T CB 1.312 70.270 68.868 0.151 0.000 1.051 123 T HN 0.108 nan 8.240 nan 0.000 0.470 124 F N 2.692 122.750 119.950 0.180 0.000 2.538 124 F HA 0.387 4.914 4.527 0.001 0.000 0.371 124 F C 1.218 177.142 175.800 0.207 0.000 1.087 124 F CA 0.289 58.419 58.000 0.218 0.000 1.250 124 F CB 0.687 39.778 39.000 0.151 0.000 1.110 124 F HN 0.681 nan 8.300 nan 0.000 0.570 125 K N 1.010 121.663 120.400 0.422 0.000 2.512 125 K HA 0.455 4.775 4.320 0.001 0.000 0.263 125 K C -1.041 175.762 176.600 0.338 0.000 0.966 125 K CA -0.917 55.553 56.287 0.304 0.000 0.851 125 K CB 2.056 34.681 32.500 0.208 0.000 1.395 125 K HN 0.437 nan 8.250 nan 0.000 0.440 126 D N -0.175 120.345 120.400 0.201 0.000 3.099 126 D HA -0.135 4.506 4.640 0.001 0.000 0.213 126 D C 0.627 177.045 176.300 0.197 0.000 1.121 126 D CA 2.099 56.148 54.000 0.082 0.000 0.951 126 D CB -1.363 39.319 40.800 -0.196 0.000 1.102 126 D HN 1.267 nan 8.370 nan 0.000 0.423 127 G N -1.000 107.980 108.800 0.300 0.000 2.593 127 G HA2 0.340 4.301 3.960 0.001 0.000 0.237 127 G HA3 0.340 4.301 3.960 0.001 0.000 0.237 127 G C 0.519 175.678 174.900 0.432 0.000 1.312 127 G CA 0.636 45.919 45.100 0.304 0.000 0.896 127 G HN 1.479 nan 8.290 nan 0.000 0.574 128 G N -2.287 106.700 108.800 0.312 0.000 2.278 128 G HA2 0.653 4.613 3.960 0.001 0.000 0.265 128 G HA3 0.653 4.613 3.960 0.001 0.000 0.265 128 G C -0.433 174.528 174.900 0.101 0.000 1.329 128 G CA 1.073 46.303 45.100 0.216 0.000 1.017 128 G HN 2.942 nan 8.290 nan 0.000 0.472 129 A N -1.127 121.644 122.820 -0.082 0.000 2.547 129 A HA 0.833 5.154 4.320 0.001 0.000 0.297 129 A C -1.739 175.633 177.584 -0.352 0.000 1.056 129 A CA -0.495 51.500 52.037 -0.070 0.000 0.688 129 A CB 1.122 20.106 19.000 -0.027 0.000 1.282 129 A HN 1.476 nan 8.150 nan 0.000 0.400 130 F N 1.147 121.110 119.950 0.022 0.000 2.539 130 F HA 0.608 5.135 4.527 0.000 0.000 0.328 130 F C 0.778 176.577 175.800 -0.002 0.000 1.148 130 F CA -0.260 57.734 58.000 -0.010 0.000 0.940 130 F CB 2.742 41.670 39.000 -0.120 0.000 1.194 130 F HN 0.800 nan 8.300 nan 0.000 0.438 131 G N 2.005 110.898 108.800 0.155 0.000 2.416 131 G HA2 0.503 4.463 3.960 0.001 0.000 0.329 131 G HA3 0.503 4.463 3.960 0.001 0.000 0.329 131 G C -1.006 173.969 174.900 0.125 0.000 1.173 131 G CA -0.662 44.507 45.100 0.115 0.000 0.929 131 G HN 0.555 nan 8.290 nan 0.000 0.475 132 D N 0.338 120.791 120.400 0.089 0.000 2.376 132 D HA 0.290 4.930 4.640 0.001 0.000 0.268 132 D C 1.714 178.072 176.300 0.098 0.000 1.252 132 D CA 0.134 54.183 54.000 0.083 0.000 1.041 132 D CB -0.017 40.812 40.800 0.047 0.000 1.109 132 D HN 0.420 nan 8.370 nan 0.000 0.552 133 G N -2.143 106.709 108.800 0.086 0.000 2.625 133 G HA2 -0.098 3.863 3.960 0.001 0.000 0.214 133 G HA3 -0.098 3.863 3.960 0.001 0.000 0.214 133 G C 1.128 176.069 174.900 0.069 0.000 1.132 133 G CA 1.163 46.317 45.100 0.090 0.000 0.782 133 G HN 0.689 nan 8.290 nan 0.000 0.538 134 T N -3.137 111.450 114.554 0.055 0.000 3.092 134 T HA 0.293 4.643 4.350 0.001 0.000 0.258 134 T C 1.364 176.088 174.700 0.041 0.000 1.031 134 T CA 0.064 62.190 62.100 0.042 0.000 0.925 134 T CB -0.008 68.879 68.868 0.032 0.000 1.036 134 T HN 0.129 nan 8.240 nan 0.000 0.544 135 M N 0.250 119.881 119.600 0.053 0.000 2.899 135 M HA -0.150 4.330 4.480 0.001 0.000 0.195 135 M C -0.189 176.137 176.300 0.043 0.000 0.603 135 M CA 0.356 55.685 55.300 0.050 0.000 0.712 135 M CB -3.202 29.417 32.600 0.033 0.000 2.569 135 M HN 0.393 nan 8.290 nan 0.000 0.406 136 S N 0.524 116.249 115.700 0.043 0.000 2.616 136 S HA 0.436 4.906 4.470 0.001 0.000 0.277 136 S C 0.492 175.117 174.600 0.042 0.000 1.234 136 S CA -0.871 57.350 58.200 0.035 0.000 1.028 136 S CB 2.560 65.776 63.200 0.027 0.000 0.988 136 S HN 0.324 nan 8.310 nan 0.000 0.522 137 K N 2.350 122.773 120.400 0.038 0.000 2.472 137 K HA 0.072 4.392 4.320 0.001 0.000 0.280 137 K C -0.516 176.104 176.600 0.034 0.000 1.028 137 K CA 0.075 56.390 56.287 0.046 0.000 1.045 137 K CB -0.005 32.518 32.500 0.038 0.000 0.902 137 K HN 0.507 nan 8.250 nan 0.000 0.478 138 I N 4.746 125.342 120.570 0.042 0.000 2.533 138 I HA -0.071 4.099 4.170 0.001 0.000 0.284 138 I C 1.404 177.505 176.117 -0.026 0.000 1.109 138 I CA -0.056 61.243 61.300 -0.002 0.000 1.412 138 I CB 1.289 39.274 38.000 -0.024 0.000 1.396 138 I HN 0.828 nan 8.210 nan 0.000 0.543 139 A N 4.611 127.408 122.820 -0.038 0.000 2.015 139 A HA -0.054 4.266 4.320 0.001 0.000 0.219 139 A C 1.113 178.658 177.584 -0.065 0.000 1.163 139 A CA 1.103 53.117 52.037 -0.040 0.000 0.646 139 A CB -0.007 18.972 19.000 -0.034 0.000 0.806 139 A HN 0.630 nan 8.150 nan 0.000 0.448 140 S N -1.288 114.351 115.700 -0.101 0.000 2.572 140 S HA 0.543 5.013 4.470 0.001 0.000 0.274 140 S C -1.522 172.945 174.600 -0.221 0.000 1.150 140 S CA -0.471 57.647 58.200 -0.138 0.000 0.944 140 S CB 1.565 64.695 63.200 -0.117 0.000 1.071 140 S HN 0.328 nan 8.310 nan 0.000 0.479 141 V N 4.224 123.964 119.914 -0.291 0.000 2.525 141 V HA 0.477 4.597 4.120 0.001 0.000 0.299 141 V C -0.210 175.621 176.094 -0.439 0.000 1.034 141 V CA -0.645 61.369 62.300 -0.476 0.000 0.863 141 V CB 1.933 33.296 31.823 -0.766 0.000 0.999 141 V HN 0.906 nan 8.190 nan 0.000 0.423 142 T N 5.430 119.737 114.554 -0.411 0.000 2.738 142 T HA 0.354 4.704 4.350 0.001 0.000 0.298 142 T C -0.129 174.313 174.700 -0.431 0.000 0.962 142 T CA -0.411 61.486 62.100 -0.339 0.000 0.972 142 T CB 0.219 68.949 68.868 -0.231 0.000 0.928 142 T HN 0.510 nan 8.240 nan 0.000 0.474 143 K N 2.987 123.086 120.400 -0.502 0.000 2.263 143 K HA 0.437 4.757 4.320 0.001 0.000 0.272 143 K C -0.299 176.092 176.600 -0.349 0.000 1.033 143 K CA -0.550 55.283 56.287 -0.756 0.000 0.884 143 K CB 1.172 32.859 32.500 -1.355 0.000 1.107 143 K HN 0.390 nan 8.250 nan 0.000 0.460 144 T N 2.782 117.286 114.554 -0.084 0.000 2.770 144 T HA 0.254 4.604 4.350 0.001 0.000 0.283 144 T C -0.127 174.736 174.700 0.272 0.000 0.988 144 T CA -0.938 61.210 62.100 0.080 0.000 0.957 144 T CB 0.654 69.542 68.868 0.034 0.000 0.930 144 T HN 0.403 nan 8.240 nan 0.000 0.443 145 N N 1.490 120.335 118.700 0.241 0.000 2.444 145 N HA 0.535 5.276 4.740 0.001 0.000 0.255 145 N C 0.607 176.200 175.510 0.138 0.000 1.255 145 N CA -0.104 53.080 53.050 0.224 0.000 0.933 145 N CB 0.911 39.508 38.487 0.183 0.000 1.143 145 N HN 0.801 nan 8.380 nan 0.000 0.453 146 G N -1.347 107.520 108.800 0.113 0.000 3.251 146 G HA2 0.704 4.665 3.960 0.001 0.000 0.248 146 G HA3 0.704 4.665 3.960 0.001 0.000 0.248 146 G C -1.152 173.790 174.900 0.069 0.000 1.320 146 G CA -0.406 44.747 45.100 0.089 0.000 0.982 146 G HN 0.709 nan 8.290 nan 0.000 0.575 147 S N -2.577 113.157 115.700 0.055 0.000 2.595 147 S HA 0.615 5.085 4.470 0.001 0.000 0.270 147 S C -1.746 172.858 174.600 0.006 0.000 1.145 147 S CA -0.662 57.552 58.200 0.023 0.000 0.825 147 S CB 1.562 64.775 63.200 0.022 0.000 1.107 147 S HN 1.036 nan 8.310 nan 0.000 0.461 148 V N 1.269 121.160 119.914 -0.038 0.000 2.656 148 V HA 0.692 4.812 4.120 0.001 0.000 0.307 148 V C -0.422 175.654 176.094 -0.031 0.000 1.051 148 V CA -0.446 61.829 62.300 -0.043 0.000 0.893 148 V CB 2.054 33.805 31.823 -0.120 0.000 0.999 148 V HN 1.033 nan 8.190 nan 0.000 0.426 149 T N 5.914 120.461 114.554 -0.010 0.000 2.758 149 T HA 0.642 4.992 4.350 0.001 0.000 0.285 149 T C -0.286 174.411 174.700 -0.004 0.000 0.981 149 T CA -0.081 62.016 62.100 -0.006 0.000 0.965 149 T CB 0.609 69.480 68.868 0.003 0.000 0.927 149 T HN 0.410 nan 8.240 nan 0.000 0.448 150 I N 3.221 123.787 120.570 -0.007 0.000 2.330 150 I HA 0.353 4.524 4.170 0.001 0.000 0.289 150 I C -0.326 175.792 176.117 0.002 0.000 1.001 150 I CA -0.700 60.598 61.300 -0.002 0.000 1.193 150 I CB 1.295 39.291 38.000 -0.006 0.000 1.345 150 I HN 0.442 nan 8.210 nan 0.000 0.461 151 D N 9.328 129.731 120.400 0.005 0.000 2.453 151 D HA 0.391 5.031 4.640 0.001 0.000 0.238 151 D C -2.376 173.927 176.300 0.006 0.000 1.088 151 D CA -1.754 52.249 54.000 0.005 0.000 0.854 151 D CB 1.900 42.704 40.800 0.006 0.000 1.076 151 D HN 0.179 nan 8.370 nan 0.000 0.533 152 P HA 0.000 nan 4.420 nan 0.000 0.216 152 P CA 0.000 63.104 63.100 0.006 0.000 0.800 152 P CB 0.000 31.703 31.700 0.005 0.000 0.726