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 3mmg_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKALLKGVRD FNPISACVCL LENSSDGHSE RLFGIGFGPY IIANQHLFRR DATA SEQUENCE NNGELTIKTM HGEFAVANST QLQMKPVEGR DIIVIKMAKD FPPFPQKLKF DATA SEQUENCE RQPTIKDRVC MVSTNFQQKS VSSLVSESSH IVHKEDTSFW QHWITTKDGQ DATA SEQUENCE AGSPLVSIID GNILGIHSLT HTTNGSNYFV EFPEKFVATY LDAADGWCKN DATA SEQUENCE WKFNADKISW GSFTLVE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.601 174.600 0.002 0.000 1.055 1 S CA 0.000 58.200 58.200 0.001 0.000 1.107 1 S CB 0.000 63.201 63.200 0.002 0.000 0.593 2 K N 0.703 121.104 120.400 0.002 0.000 2.485 2 K HA 0.528 4.841 4.320 -0.012 0.000 0.277 2 K C -0.001 176.603 176.600 0.006 0.000 0.990 2 K CA 0.220 56.509 56.287 0.003 0.000 0.994 2 K CB 0.379 32.881 32.500 0.004 0.000 0.906 2 K HN 0.678 nan 8.250 nan 0.000 0.488 3 A N 1.705 124.530 122.820 0.008 0.000 2.567 3 A HA 0.260 4.573 4.320 -0.012 0.000 0.289 3 A C 0.258 177.851 177.584 0.014 0.000 1.177 3 A CA -0.761 51.282 52.037 0.010 0.000 0.694 3 A CB 0.502 19.508 19.000 0.009 0.000 1.292 3 A HN 0.596 nan 8.150 nan 0.000 0.425 4 L N 0.161 121.395 121.223 0.017 0.000 2.021 4 L HA -0.036 4.297 4.340 -0.012 0.000 0.215 4 L C 0.480 177.368 176.870 0.029 0.000 1.074 4 L CA 2.081 56.936 54.840 0.025 0.000 0.760 4 L CB -0.720 41.355 42.059 0.026 0.000 0.889 4 L HN 0.550 nan 8.230 nan 0.000 0.433 5 L N 0.534 121.771 121.223 0.025 0.000 2.343 5 L HA 0.294 4.627 4.340 -0.012 0.000 0.275 5 L C 0.388 177.269 176.870 0.020 0.000 1.056 5 L CA -1.004 53.850 54.840 0.025 0.000 0.804 5 L CB 0.670 42.741 42.059 0.020 0.000 1.203 5 L HN -0.101 nan 8.230 nan 0.000 0.440 6 K N 1.418 121.831 120.400 0.021 0.000 2.295 6 K HA 0.276 4.589 4.320 -0.012 0.000 0.270 6 K C 0.355 176.964 176.600 0.014 0.000 1.011 6 K CA -0.108 56.189 56.287 0.016 0.000 0.953 6 K CB 1.094 33.605 32.500 0.019 0.000 0.956 6 K HN 0.787 nan 8.250 nan 0.000 0.477 7 G N 0.117 108.919 108.800 0.003 0.000 2.553 7 G HA2 0.250 4.202 3.960 -0.012 0.000 0.278 7 G HA3 0.250 4.202 3.960 -0.012 0.000 0.278 7 G C -0.218 174.680 174.900 -0.002 0.000 1.349 7 G CA -0.510 44.590 45.100 -0.000 0.000 1.037 7 G HN 0.429 nan 8.290 nan 0.000 0.508 8 V N -1.819 118.091 119.914 -0.007 0.000 2.694 8 V HA 0.465 4.578 4.120 -0.012 0.000 0.306 8 V C 0.282 176.339 176.094 -0.062 0.000 1.054 8 V CA -0.216 62.078 62.300 -0.010 0.000 1.161 8 V CB 0.318 32.136 31.823 -0.009 0.000 0.916 8 V HN 0.869 nan 8.190 nan 0.000 0.490 9 R N 2.558 122.997 120.500 -0.101 0.000 2.744 9 R HA 0.445 4.777 4.340 -0.012 0.000 0.279 9 R C -1.249 174.806 176.300 -0.409 0.000 0.977 9 R CA -0.721 55.187 56.100 -0.320 0.000 0.906 9 R CB 1.948 31.927 30.300 -0.534 0.000 1.197 9 R HN 0.898 nan 8.270 nan 0.000 0.463 10 D N 3.742 123.884 120.400 -0.429 0.000 2.396 10 D HA 0.149 4.781 4.640 -0.012 0.000 0.225 10 D C -0.321 175.736 176.300 -0.405 0.000 1.121 10 D CA -0.186 53.642 54.000 -0.287 0.000 0.853 10 D CB 0.491 41.193 40.800 -0.165 0.000 1.043 10 D HN 0.500 nan 8.370 nan 0.000 0.500 11 F N 1.998 121.919 119.950 -0.049 0.000 2.664 11 F HA 0.179 4.700 4.527 -0.009 0.000 0.303 11 F C 2.031 177.802 175.800 -0.049 0.000 1.092 11 F CA -0.524 57.441 58.000 -0.058 0.000 1.305 11 F CB 0.107 39.065 39.000 -0.069 0.000 1.054 11 F HN 0.279 nan 8.300 nan 0.000 0.565 12 N N 1.482 120.234 118.700 0.088 0.000 2.166 12 N HA -0.107 4.625 4.740 -0.012 0.000 0.186 12 N C -0.865 174.671 175.510 0.044 0.000 1.019 12 N CA 1.398 54.481 53.050 0.056 0.000 0.856 12 N CB -1.384 37.119 38.487 0.027 0.000 0.993 12 N HN 0.210 nan 8.380 nan 0.000 0.426 13 P HA -0.049 nan 4.420 nan 0.000 0.218 13 P C 1.545 178.874 177.300 0.049 0.000 1.148 13 P CA 0.840 63.958 63.100 0.030 0.000 0.822 13 P CB 0.025 31.725 31.700 0.000 0.000 0.784 14 I N -1.151 119.447 120.570 0.046 0.000 2.163 14 I HA -0.222 3.941 4.170 -0.012 0.000 0.240 14 I C 2.247 178.403 176.117 0.066 0.000 1.081 14 I CA 1.453 62.781 61.300 0.045 0.000 1.353 14 I CB -0.904 37.121 38.000 0.041 0.000 1.054 14 I HN -0.102 nan 8.210 nan 0.000 0.407 15 S N 0.816 116.552 115.700 0.059 0.000 2.387 15 S HA -0.230 4.233 4.470 -0.012 0.000 0.230 15 S C 2.212 176.859 174.600 0.079 0.000 1.035 15 S CA 1.441 59.665 58.200 0.041 0.000 1.014 15 S CB -0.449 62.754 63.200 0.004 0.000 0.836 15 S HN 0.560 nan 8.310 nan 0.000 0.466 16 A N -0.326 122.554 122.820 0.099 0.000 2.070 16 A HA -0.115 4.197 4.320 -0.012 0.000 0.220 16 A C 2.010 179.776 177.584 0.302 0.000 1.159 16 A CA 1.276 53.407 52.037 0.157 0.000 0.656 16 A CB -0.740 18.337 19.000 0.129 0.000 0.800 16 A HN 0.638 nan 8.150 nan 0.000 0.453 17 C N -1.129 118.332 119.300 0.268 0.000 2.906 17 C HA 0.337 4.790 4.460 -0.012 0.000 0.274 17 C C 0.869 175.977 174.990 0.196 0.000 1.257 17 C CA -0.677 58.514 59.018 0.289 0.000 1.695 17 C CB -1.108 26.727 27.740 0.158 0.000 1.958 17 C HN 0.286 nan 8.230 nan 0.000 0.619 18 V N 1.983 122.045 119.914 0.247 0.000 2.614 18 V HA 0.336 4.448 4.120 -0.012 0.000 0.291 18 V C 0.358 176.738 176.094 0.476 0.000 1.049 18 V CA -0.071 62.402 62.300 0.289 0.000 1.038 18 V CB 0.270 32.232 31.823 0.232 0.000 0.980 18 V HN 0.644 nan 8.190 nan 0.000 0.481 19 C N 4.427 124.005 119.300 0.462 0.000 2.898 19 C HA 0.757 5.210 4.460 -0.012 0.000 0.304 19 C C -0.589 174.570 174.990 0.282 0.000 1.237 19 C CA -1.346 57.953 59.018 0.469 0.000 1.529 19 C CB 0.542 28.549 27.740 0.444 0.000 2.021 19 C HN 0.735 nan 8.230 nan 0.000 0.474 20 L N 2.206 123.442 121.223 0.021 0.000 2.305 20 L HA 0.542 4.875 4.340 -0.012 0.000 0.281 20 L C -0.332 176.445 176.870 -0.156 0.000 1.085 20 L CA -0.200 54.492 54.840 -0.247 0.000 0.813 20 L CB 0.756 42.553 42.059 -0.436 0.000 1.157 20 L HN 0.614 nan 8.230 nan 0.000 0.436 21 L N 3.926 125.043 121.223 -0.177 0.000 2.333 21 L HA 0.505 4.837 4.340 -0.012 0.000 0.280 21 L C -0.271 176.519 176.870 -0.134 0.000 1.004 21 L CA -0.330 54.451 54.840 -0.099 0.000 0.820 21 L CB 1.893 43.909 42.059 -0.072 0.000 1.247 21 L HN 0.615 nan 8.230 nan 0.000 0.416 22 E N 3.147 123.294 120.200 -0.087 0.000 2.191 22 E HA 0.250 4.592 4.350 -0.012 0.000 0.263 22 E C -1.232 175.347 176.600 -0.035 0.000 0.881 22 E CA -0.663 55.687 56.400 -0.083 0.000 0.757 22 E CB 1.550 31.200 29.700 -0.085 0.000 1.147 22 E HN 0.451 nan 8.360 nan 0.000 0.414 23 N N 2.789 121.467 118.700 -0.037 0.000 2.558 23 N HA 0.161 4.894 4.740 -0.012 0.000 0.242 23 N C -1.737 173.796 175.510 0.039 0.000 0.979 23 N CA -0.205 52.856 53.050 0.018 0.000 0.931 23 N CB 1.665 40.145 38.487 -0.012 0.000 1.122 23 N HN 0.270 nan 8.380 nan 0.000 0.508 24 S N 1.885 117.612 115.700 0.046 0.000 2.442 24 S HA 0.734 5.197 4.470 -0.012 0.000 0.297 24 S C -0.505 174.134 174.600 0.065 0.000 1.131 24 S CA -0.460 57.762 58.200 0.036 0.000 1.092 24 S CB 0.084 63.292 63.200 0.014 0.000 0.998 24 S HN 0.606 nan 8.310 nan 0.000 0.478 25 S N 2.915 118.661 115.700 0.077 0.000 2.697 25 S HA 0.480 4.943 4.470 -0.012 0.000 0.289 25 S C -1.065 173.577 174.600 0.070 0.000 1.149 25 S CA -0.998 57.251 58.200 0.082 0.000 0.850 25 S CB 1.023 64.284 63.200 0.102 0.000 1.151 25 S HN 0.624 nan 8.310 nan 0.000 0.491 26 D N 0.464 120.899 120.400 0.059 0.000 2.426 26 D HA 0.384 5.017 4.640 -0.012 0.000 0.261 26 D C 1.511 177.848 176.300 0.062 0.000 1.245 26 D CA 1.924 55.953 54.000 0.048 0.000 0.917 26 D CB -0.433 40.389 40.800 0.038 0.000 1.123 26 D HN 1.240 nan 8.370 nan 0.000 0.508 27 G N 3.119 111.952 108.800 0.055 0.000 2.162 27 G HA2 -0.289 3.664 3.960 -0.012 0.000 0.260 27 G HA3 -0.289 3.664 3.960 -0.012 0.000 0.260 27 G C 0.188 175.161 174.900 0.122 0.000 0.976 27 G CA 0.670 45.810 45.100 0.066 0.000 0.655 27 G HN 0.907 nan 8.290 nan 0.000 0.533 28 H N -0.787 118.287 119.070 0.007 0.000 3.087 28 H HA 0.624 5.173 4.556 -0.012 0.000 0.348 28 H C -0.974 174.355 175.328 0.002 0.000 1.092 28 H CA 0.211 56.262 56.048 0.004 0.000 1.285 28 H CB 1.788 31.554 29.762 0.007 0.000 1.875 28 H HN 0.344 nan 8.280 nan 0.000 0.512 29 S N 3.638 119.037 115.700 -0.502 0.000 2.552 29 S HA 0.297 4.760 4.470 -0.012 0.000 0.314 29 S C -0.948 173.429 174.600 -0.371 0.000 1.099 29 S CA -0.717 57.315 58.200 -0.279 0.000 1.070 29 S CB 0.973 64.065 63.200 -0.179 0.000 0.998 29 S HN 0.667 nan 8.310 nan 0.000 0.474 30 E N 3.210 123.349 120.200 -0.101 0.000 2.152 30 E HA 0.322 4.664 4.350 -0.012 0.000 0.285 30 E C -0.465 176.084 176.600 -0.085 0.000 1.043 30 E CA -0.180 56.204 56.400 -0.026 0.000 0.839 30 E CB 0.458 30.183 29.700 0.043 0.000 1.069 30 E HN 0.426 nan 8.360 nan 0.000 0.399 31 R N 5.100 125.547 120.500 -0.088 0.000 2.337 31 R HA 0.472 4.804 4.340 -0.012 0.000 0.319 31 R C -0.583 175.649 176.300 -0.115 0.000 0.954 31 R CA -0.473 55.552 56.100 -0.125 0.000 0.840 31 R CB 0.624 30.847 30.300 -0.129 0.000 1.164 31 R HN 0.539 nan 8.270 nan 0.000 0.472 32 L N 1.710 122.833 121.223 -0.166 0.000 2.194 32 L HA 0.646 4.979 4.340 -0.012 0.000 0.248 32 L C -0.544 176.179 176.870 -0.244 0.000 1.071 32 L CA -1.083 53.698 54.840 -0.099 0.000 0.901 32 L CB 1.155 43.170 42.059 -0.073 0.000 1.497 32 L HN 0.258 nan 8.230 nan 0.000 0.442 33 F N -0.702 119.276 119.950 0.047 0.000 2.497 33 F HA 0.766 5.285 4.527 -0.013 0.000 0.331 33 F C 0.722 176.563 175.800 0.068 0.000 1.060 33 F CA -0.340 57.707 58.000 0.079 0.000 0.989 33 F CB 2.018 41.082 39.000 0.107 0.000 1.245 33 F HN 0.387 nan 8.300 nan 0.000 0.486 34 G N 0.449 109.424 108.800 0.292 0.000 2.798 34 G HA2 0.731 4.684 3.960 -0.012 0.000 0.286 34 G HA3 0.731 4.684 3.960 -0.012 0.000 0.286 34 G C -1.846 173.179 174.900 0.208 0.000 1.389 34 G CA -0.785 44.440 45.100 0.208 0.000 0.894 34 G HN 0.504 nan 8.290 nan 0.000 0.488 35 I N 0.913 121.581 120.570 0.163 0.000 2.418 35 I HA 0.447 4.610 4.170 -0.012 0.000 0.287 35 I C 0.742 176.833 176.117 -0.043 0.000 1.008 35 I CA -0.767 60.603 61.300 0.116 0.000 1.104 35 I CB 1.995 40.147 38.000 0.252 0.000 1.264 35 I HN 0.567 nan 8.210 nan 0.000 0.438 36 G N 5.133 113.637 108.800 -0.493 0.000 2.415 36 G HA2 0.540 4.493 3.960 -0.012 0.000 0.269 36 G HA3 0.540 4.493 3.960 -0.012 0.000 0.269 36 G C -1.348 173.358 174.900 -0.324 0.000 1.209 36 G CA -0.066 44.348 45.100 -1.144 0.000 0.835 36 G HN 0.463 nan 8.290 nan 0.000 0.534 37 F N 1.837 121.753 119.950 -0.057 0.000 2.839 37 F HA 0.488 5.015 4.527 -0.001 0.000 0.344 37 F C 0.715 176.693 175.800 0.297 0.000 1.242 37 F CA 0.483 58.611 58.000 0.214 0.000 1.091 37 F CB 0.891 40.050 39.000 0.265 0.000 1.374 37 F HN 1.256 nan 8.300 nan 0.000 0.553 38 G N 6.667 115.538 108.800 0.119 0.000 2.634 38 G HA2 -0.295 3.657 3.960 -0.012 0.000 0.309 38 G HA3 -0.295 3.657 3.960 -0.012 0.000 0.309 38 G C -1.999 172.948 174.900 0.079 0.000 1.265 38 G CA 0.110 45.254 45.100 0.074 0.000 0.998 38 G HN 0.549 nan 8.290 nan 0.000 0.551 39 P HA 0.207 nan 4.420 nan 0.000 0.255 39 P C -0.418 176.607 177.300 -0.459 0.000 1.301 39 P CA 0.517 63.386 63.100 -0.385 0.000 0.817 39 P CB -0.131 31.226 31.700 -0.571 0.000 1.259 40 Y N 0.148 120.520 120.300 0.119 0.000 2.420 40 Y HA 0.444 4.986 4.550 -0.014 0.000 0.334 40 Y C 0.908 176.857 175.900 0.082 0.000 1.094 40 Y CA -1.484 56.673 58.100 0.095 0.000 1.126 40 Y CB 1.393 39.967 38.460 0.189 0.000 1.217 40 Y HN -0.257 nan 8.280 nan 0.000 0.462 41 I N 4.341 125.040 120.570 0.215 0.000 2.406 41 I HA 0.336 4.499 4.170 -0.012 0.000 0.290 41 I C -0.450 175.783 176.117 0.193 0.000 0.999 41 I CA -1.019 60.371 61.300 0.150 0.000 1.124 41 I CB 1.288 39.353 38.000 0.108 0.000 1.289 41 I HN 0.560 nan 8.210 nan 0.000 0.441 42 I N 5.373 126.055 120.570 0.186 0.000 2.336 42 I HA 0.660 4.823 4.170 -0.012 0.000 0.292 42 I C 0.340 176.554 176.117 0.161 0.000 0.991 42 I CA -0.039 61.381 61.300 0.201 0.000 1.227 42 I CB 1.622 39.781 38.000 0.265 0.000 1.366 42 I HN 0.745 nan 8.210 nan 0.000 0.466 43 A N 4.804 127.689 122.820 0.108 0.000 2.583 43 A HA 0.628 4.941 4.320 -0.012 0.000 0.289 43 A C -1.038 176.536 177.584 -0.018 0.000 1.151 43 A CA -0.899 51.166 52.037 0.046 0.000 0.695 43 A CB 0.889 19.897 19.000 0.014 0.000 1.290 43 A HN 0.671 nan 8.150 nan 0.000 0.419 44 N N 0.589 119.232 118.700 -0.096 0.000 2.518 44 N HA 0.250 4.983 4.740 -0.012 0.000 0.266 44 N C 0.877 176.338 175.510 -0.082 0.000 1.196 44 N CA -0.115 52.861 53.050 -0.123 0.000 0.947 44 N CB 0.630 38.907 38.487 -0.350 0.000 1.098 44 N HN 0.676 nan 8.380 nan 0.000 0.450 45 Q N 0.635 120.496 119.800 0.101 0.000 2.152 45 Q HA -0.257 4.076 4.340 -0.012 0.000 0.206 45 Q C 1.440 177.555 176.000 0.193 0.000 0.985 45 Q CA 1.266 57.279 55.803 0.349 0.000 0.863 45 Q CB -0.227 28.905 28.738 0.656 0.000 0.904 45 Q HN 0.758 nan 8.270 nan 0.000 0.422 46 H N -0.025 119.003 119.070 -0.069 0.000 2.561 46 H HA -0.052 4.497 4.556 -0.012 0.000 0.278 46 H C 1.947 177.069 175.328 -0.345 0.000 1.014 46 H CA 0.556 56.337 56.048 -0.444 0.000 1.211 46 H CB -0.059 29.570 29.762 -0.221 0.000 1.365 46 H HN 0.207 nan 8.280 nan 0.000 0.594 47 L N 0.710 121.601 121.223 -0.554 0.000 2.187 47 L HA -0.109 4.223 4.340 -0.012 0.000 0.213 47 L C 0.832 177.319 176.870 -0.637 0.000 1.100 47 L CA 1.530 55.983 54.840 -0.646 0.000 0.765 47 L CB -0.669 40.856 42.059 -0.889 0.000 0.904 47 L HN 0.170 nan 8.230 nan 0.000 0.437 48 F N -1.398 118.545 119.950 -0.012 0.000 2.750 48 F HA 0.303 4.822 4.527 -0.013 0.000 0.297 48 F C 1.860 177.639 175.800 -0.035 0.000 1.138 48 F CA -0.419 57.630 58.000 0.083 0.000 1.346 48 F CB -0.210 38.994 39.000 0.340 0.000 0.965 48 F HN -0.139 nan 8.300 nan 0.000 0.514 49 R N 0.745 121.138 120.500 -0.179 0.000 2.119 49 R HA -0.096 4.237 4.340 -0.012 0.000 0.246 49 R C 0.648 176.970 176.300 0.037 0.000 1.146 49 R CA 1.238 57.212 56.100 -0.209 0.000 0.962 49 R CB -0.103 30.061 30.300 -0.227 0.000 0.863 49 R HN 0.237 nan 8.270 nan 0.000 0.442 50 R N 1.575 122.096 120.500 0.034 0.000 2.265 50 R HA 0.129 4.462 4.340 -0.012 0.000 0.319 50 R C -0.452 175.921 176.300 0.121 0.000 1.006 50 R CA -0.682 55.448 56.100 0.051 0.000 0.880 50 R CB 0.924 31.226 30.300 0.003 0.000 1.077 50 R HN 0.025 nan 8.270 nan 0.000 0.454 51 N N 1.578 120.337 118.700 0.098 0.000 2.508 51 N HA -0.050 4.682 4.740 -0.012 0.000 0.264 51 N C -0.300 175.272 175.510 0.103 0.000 1.216 51 N CA 0.386 53.498 53.050 0.103 0.000 0.943 51 N CB 0.381 38.903 38.487 0.058 0.000 1.113 51 N HN 0.500 nan 8.380 nan 0.000 0.447 52 N N -0.816 117.951 118.700 0.111 0.000 2.747 52 N HA -0.130 4.603 4.740 -0.012 0.000 0.249 52 N C -0.474 175.102 175.510 0.110 0.000 1.107 52 N CA 1.120 54.228 53.050 0.096 0.000 0.707 52 N CB -1.495 37.032 38.487 0.066 0.000 1.054 52 N HN 0.638 nan 8.380 nan 0.000 0.555 53 G N -0.365 108.525 108.800 0.151 0.000 2.503 53 G HA2 0.396 4.348 3.960 -0.012 0.000 0.257 53 G HA3 0.396 4.348 3.960 -0.012 0.000 0.257 53 G C -0.173 174.809 174.900 0.138 0.000 1.214 53 G CA -0.497 44.687 45.100 0.140 0.000 0.839 53 G HN 0.277 nan 8.290 nan 0.000 0.559 54 E N -0.071 120.192 120.200 0.105 0.000 2.194 54 E HA 0.208 4.550 4.350 -0.012 0.000 0.284 54 E C -0.762 175.901 176.600 0.104 0.000 1.035 54 E CA -0.531 55.927 56.400 0.097 0.000 0.836 54 E CB 1.932 31.674 29.700 0.069 0.000 1.070 54 E HN 0.214 nan 8.360 nan 0.000 0.401 55 L N 3.202 124.504 121.223 0.131 0.000 2.282 55 L HA 0.322 4.655 4.340 -0.012 0.000 0.288 55 L C -0.664 176.278 176.870 0.120 0.000 1.033 55 L CA 0.111 55.035 54.840 0.140 0.000 0.807 55 L CB 1.670 43.858 42.059 0.215 0.000 1.209 55 L HN 0.335 nan 8.230 nan 0.000 0.423 56 T N 6.333 120.937 114.554 0.082 0.000 2.807 56 T HA 0.638 4.981 4.350 -0.012 0.000 0.279 56 T C -0.482 174.264 174.700 0.078 0.000 0.993 56 T CA -0.092 62.052 62.100 0.073 0.000 0.970 56 T CB 0.971 69.844 68.868 0.009 0.000 0.950 56 T HN 0.397 nan 8.240 nan 0.000 0.441 57 I N 2.927 123.591 120.570 0.158 0.000 2.410 57 I HA 0.412 4.575 4.170 -0.012 0.000 0.286 57 I C 0.029 176.213 176.117 0.112 0.000 1.009 57 I CA -0.629 60.797 61.300 0.210 0.000 1.111 57 I CB 1.547 39.821 38.000 0.457 0.000 1.262 57 I HN 0.294 nan 8.210 nan 0.000 0.443 58 K N 5.293 125.655 120.400 -0.063 0.000 2.213 58 K HA 0.653 4.966 4.320 -0.012 0.000 0.270 58 K C -0.291 176.225 176.600 -0.140 0.000 1.002 58 K CA -0.307 55.821 56.287 -0.265 0.000 0.868 58 K CB 1.132 33.299 32.500 -0.555 0.000 1.093 58 K HN 0.762 nan 8.250 nan 0.000 0.454 59 T N 0.530 115.073 114.554 -0.019 0.000 2.864 59 T HA 0.231 4.573 4.350 -0.012 0.000 0.289 59 T C 1.223 176.129 174.700 0.344 0.000 1.082 59 T CA -0.932 61.342 62.100 0.290 0.000 1.009 59 T CB 1.040 69.975 68.868 0.112 0.000 1.234 59 T HN 0.726 nan 8.240 nan 0.000 0.526 60 M N 0.851 120.711 119.600 0.433 0.000 2.460 60 M HA 0.022 4.495 4.480 -0.012 0.000 0.263 60 M C 1.325 177.746 176.300 0.201 0.000 1.071 60 M CA 1.336 56.819 55.300 0.304 0.000 1.096 60 M CB -0.707 32.041 32.600 0.245 0.000 1.408 60 M HN 0.787 nan 8.290 nan 0.000 0.463 61 H N -1.037 118.080 119.070 0.078 0.000 2.592 61 H HA 0.703 5.256 4.556 -0.005 0.000 0.279 61 H C 0.232 175.552 175.328 -0.012 0.000 1.089 61 H CA 0.357 56.410 56.048 0.008 0.000 1.150 61 H CB 0.048 29.782 29.762 -0.047 0.000 1.575 61 H HN 0.456 nan 8.280 nan 0.000 0.547 62 G N 0.384 108.991 108.800 -0.321 0.000 2.352 62 G HA2 0.097 4.050 3.960 -0.012 0.000 0.302 62 G HA3 0.097 4.050 3.960 -0.012 0.000 0.302 62 G C -2.030 172.213 174.900 -1.095 0.000 1.370 62 G CA -0.900 43.798 45.100 -0.669 0.000 0.918 62 G HN 0.246 nan 8.290 nan 0.000 0.610 63 E N -0.525 118.927 120.200 -1.246 0.000 2.199 63 E HA 0.684 5.027 4.350 -0.012 0.000 0.265 63 E C -1.479 174.522 176.600 -0.999 0.000 0.882 63 E CA -0.825 55.035 56.400 -0.901 0.000 0.759 63 E CB 1.168 30.597 29.700 -0.452 0.000 1.148 63 E HN 0.322 nan 8.360 nan 0.000 0.412 64 F N 2.621 122.520 119.950 -0.084 0.000 2.496 64 F HA 0.459 4.978 4.527 -0.014 0.000 0.341 64 F C 0.185 176.022 175.800 0.062 0.000 1.134 64 F CA -0.915 57.070 58.000 -0.026 0.000 0.968 64 F CB 1.952 40.926 39.000 -0.043 0.000 1.205 64 F HN 0.485 nan 8.300 nan 0.000 0.436 65 A N 2.966 125.884 122.820 0.164 0.000 2.923 65 A HA 0.447 4.760 4.320 -0.012 0.000 0.306 65 A C 1.125 178.799 177.584 0.149 0.000 1.542 65 A CA -0.328 51.781 52.037 0.120 0.000 1.225 65 A CB -0.394 18.638 19.000 0.053 0.000 1.147 65 A HN 0.871 nan 8.150 nan 0.000 0.542 66 V N -0.519 119.507 119.914 0.187 0.000 3.141 66 V HA 0.291 4.404 4.120 -0.012 0.000 0.265 66 V C 1.287 177.452 176.094 0.118 0.000 1.126 66 V CA 1.106 63.507 62.300 0.168 0.000 1.141 66 V CB -1.919 30.015 31.823 0.185 0.000 0.743 66 V HN 2.295 nan 8.190 nan 0.000 0.492 67 A N 0.875 123.760 122.820 0.108 0.000 5.570 67 A HA -0.323 3.990 4.320 -0.012 0.000 0.277 67 A C 0.510 178.151 177.584 0.095 0.000 2.110 67 A CA 0.976 53.066 52.037 0.088 0.000 0.715 67 A CB -2.257 16.785 19.000 0.070 0.000 1.145 67 A HN 0.885 nan 8.150 nan 0.000 0.356 68 N N 0.976 119.724 118.700 0.080 0.000 2.417 68 N HA 0.165 4.898 4.740 -0.012 0.000 0.272 68 N C 1.516 177.077 175.510 0.085 0.000 1.304 68 N CA 1.149 54.248 53.050 0.081 0.000 0.906 68 N CB 0.619 39.143 38.487 0.062 0.000 1.135 68 N HN 1.246 nan 8.380 nan 0.000 0.483 69 S N 1.673 117.441 115.700 0.114 0.000 2.447 69 S HA -0.147 4.315 4.470 -0.012 0.000 0.233 69 S C 1.693 176.296 174.600 0.005 0.000 1.006 69 S CA 1.469 59.726 58.200 0.094 0.000 0.957 69 S CB -0.576 62.751 63.200 0.212 0.000 0.773 69 S HN 0.666 nan 8.310 nan 0.000 0.507 70 T N 0.578 115.147 114.554 0.025 0.000 3.051 70 T HA -0.121 4.221 4.350 -0.012 0.000 0.269 70 T C 1.800 176.513 174.700 0.022 0.000 1.127 70 T CA 1.042 63.151 62.100 0.016 0.000 1.107 70 T CB -0.675 68.212 68.868 0.032 0.000 0.898 70 T HN 0.841 nan 8.240 nan 0.000 0.517 71 Q N 0.573 120.388 119.800 0.025 0.000 2.451 71 Q HA 0.232 4.564 4.340 -0.012 0.000 0.206 71 Q C 0.503 176.513 176.000 0.016 0.000 0.947 71 Q CA 0.061 55.878 55.803 0.024 0.000 0.937 71 Q CB -0.431 28.323 28.738 0.027 0.000 1.025 71 Q HN 0.484 nan 8.270 nan 0.000 0.511 72 L N 2.261 123.489 121.223 0.008 0.000 2.350 72 L HA 0.233 4.566 4.340 -0.012 0.000 0.275 72 L C 0.232 177.115 176.870 0.021 0.000 1.099 72 L CA -0.719 54.119 54.840 -0.003 0.000 0.808 72 L CB 1.186 43.239 42.059 -0.009 0.000 1.149 72 L HN 0.144 nan 8.230 nan 0.000 0.442 73 Q N 3.389 123.196 119.800 0.013 0.000 2.313 73 Q HA 0.378 4.711 4.340 -0.012 0.000 0.266 73 Q C -0.735 175.409 176.000 0.240 0.000 0.989 73 Q CA 0.471 56.336 55.803 0.104 0.000 0.890 73 Q CB 1.223 29.943 28.738 -0.030 0.000 1.200 73 Q HN 0.528 nan 8.270 nan 0.000 0.396 74 M N 1.816 121.633 119.600 0.362 0.000 2.593 74 M HA 0.436 4.909 4.480 -0.012 0.000 0.290 74 M C -0.856 175.525 176.300 0.136 0.000 1.244 74 M CA -0.711 54.763 55.300 0.290 0.000 0.857 74 M CB 2.681 35.256 32.600 -0.042 0.000 1.738 74 M HN 0.315 nan 8.290 nan 0.000 0.461 75 K N 3.140 123.427 120.400 -0.188 0.000 2.656 75 K HA 0.463 4.776 4.320 -0.012 0.000 0.241 75 K C -2.759 173.618 176.600 -0.372 0.000 0.967 75 K CA -1.493 54.503 56.287 -0.485 0.000 0.946 75 K CB 1.735 33.577 32.500 -1.097 0.000 1.164 75 K HN 0.214 nan 8.250 nan 0.000 0.459 76 P HA 0.036 nan 4.420 nan 0.000 0.275 76 P C -0.292 176.925 177.300 -0.139 0.000 1.228 76 P CA -0.435 62.450 63.100 -0.359 0.000 0.786 76 P CB 1.220 32.711 31.700 -0.349 0.000 0.927 77 V N 3.721 123.512 119.914 -0.205 0.000 2.338 77 V HA 0.055 4.168 4.120 -0.012 0.000 0.255 77 V C 0.989 177.031 176.094 -0.086 0.000 1.082 77 V CA -0.206 61.955 62.300 -0.232 0.000 0.951 77 V CB -0.690 30.855 31.823 -0.463 0.000 1.102 77 V HN 0.483 nan 8.190 nan 0.000 0.489 78 E N 3.248 123.458 120.200 0.016 0.000 2.414 78 E HA 0.252 4.595 4.350 -0.012 0.000 0.263 78 E C 1.325 177.908 176.600 -0.029 0.000 1.000 78 E CA 1.047 57.460 56.400 0.021 0.000 0.914 78 E CB 1.062 30.791 29.700 0.048 0.000 0.948 78 E HN 0.938 nan 8.360 nan 0.000 0.444 79 G N 3.030 111.800 108.800 -0.050 0.000 2.194 79 G HA2 -0.276 3.677 3.960 -0.012 0.000 0.236 79 G HA3 -0.276 3.677 3.960 -0.012 0.000 0.236 79 G C 0.318 175.084 174.900 -0.223 0.000 0.987 79 G CA 0.517 45.547 45.100 -0.117 0.000 0.635 79 G HN 0.594 nan 8.290 nan 0.000 0.520 80 R N -0.757 119.615 120.500 -0.215 0.000 2.817 80 R HA 0.640 4.973 4.340 -0.012 0.000 0.268 80 R C -1.175 174.998 176.300 -0.211 0.000 1.027 80 R CA -0.483 55.417 56.100 -0.334 0.000 0.928 80 R CB 0.647 30.717 30.300 -0.383 0.000 1.228 80 R HN -0.063 nan 8.270 nan 0.000 0.469 81 D N 1.224 121.487 120.400 -0.228 0.000 3.032 81 D HA 0.294 4.927 4.640 -0.012 0.000 0.241 81 D C -0.613 175.659 176.300 -0.047 0.000 1.196 81 D CA -0.080 53.926 54.000 0.010 0.000 0.927 81 D CB -0.373 40.527 40.800 0.167 0.000 1.129 81 D HN 0.391 nan 8.370 nan 0.000 0.458 82 I N 0.891 121.381 120.570 -0.133 0.000 2.545 82 I HA 0.443 4.606 4.170 -0.012 0.000 0.292 82 I C -0.511 175.515 176.117 -0.151 0.000 1.040 82 I CA -1.135 60.052 61.300 -0.188 0.000 1.068 82 I CB 2.397 40.161 38.000 -0.392 0.000 1.251 82 I HN -0.078 nan 8.210 nan 0.000 0.424 83 I N 5.295 125.802 120.570 -0.105 0.000 2.769 83 I HA 0.549 4.712 4.170 -0.012 0.000 0.298 83 I C -1.415 174.686 176.117 -0.026 0.000 1.128 83 I CA -0.663 60.548 61.300 -0.148 0.000 1.031 83 I CB 2.383 40.252 38.000 -0.219 0.000 1.235 83 I HN 0.207 nan 8.210 nan 0.000 0.423 84 V N 7.303 127.200 119.914 -0.029 0.000 2.459 84 V HA 0.513 4.626 4.120 -0.012 0.000 0.295 84 V C -0.262 175.994 176.094 0.270 0.000 1.029 84 V CA -0.455 61.919 62.300 0.124 0.000 0.874 84 V CB 1.553 33.408 31.823 0.053 0.000 0.985 84 V HN 0.431 nan 8.190 nan 0.000 0.438 85 I N 3.998 124.753 120.570 0.307 0.000 2.433 85 I HA 0.480 4.643 4.170 -0.012 0.000 0.292 85 I C -0.063 176.185 176.117 0.218 0.000 1.001 85 I CA -0.566 60.889 61.300 0.258 0.000 1.119 85 I CB 1.745 39.856 38.000 0.186 0.000 1.289 85 I HN 0.495 nan 8.210 nan 0.000 0.438 86 K N 6.632 127.054 120.400 0.036 0.000 2.201 86 K HA 0.486 4.799 4.320 -0.012 0.000 0.278 86 K C -0.600 175.865 176.600 -0.224 0.000 1.027 86 K CA -0.663 55.507 56.287 -0.195 0.000 0.909 86 K CB 0.833 32.940 32.500 -0.655 0.000 1.062 86 K HN 0.488 nan 8.250 nan 0.000 0.465 87 M N 2.533 121.946 119.600 -0.310 0.000 2.291 87 M HA 0.265 4.738 4.480 -0.012 0.000 0.324 87 M C 0.397 176.566 176.300 -0.217 0.000 1.148 87 M CA -0.498 54.597 55.300 -0.342 0.000 1.104 87 M CB 1.056 33.215 32.600 -0.735 0.000 1.483 87 M HN 0.756 nan 8.290 nan 0.000 0.467 88 A N 1.696 124.449 122.820 -0.112 0.000 2.475 88 A HA 0.043 4.356 4.320 -0.012 0.000 0.239 88 A C 1.283 178.843 177.584 -0.039 0.000 1.087 88 A CA 0.062 52.064 52.037 -0.058 0.000 0.779 88 A CB 0.021 19.019 19.000 -0.003 0.000 1.036 88 A HN 0.961 nan 8.150 nan 0.000 0.506 89 K N -0.362 120.011 120.400 -0.045 0.000 2.209 89 K HA -0.144 4.169 4.320 -0.012 0.000 0.204 89 K C 0.482 177.070 176.600 -0.021 0.000 1.048 89 K CA 1.762 58.023 56.287 -0.042 0.000 0.940 89 K CB -0.033 32.440 32.500 -0.044 0.000 0.729 89 K HN 0.752 nan 8.250 nan 0.000 0.451 90 D N -0.211 120.185 120.400 -0.007 0.000 2.363 90 D HA -0.081 4.552 4.640 -0.012 0.000 0.226 90 D C -0.296 175.966 176.300 -0.064 0.000 1.020 90 D CA 0.337 54.326 54.000 -0.019 0.000 0.892 90 D CB 0.054 40.853 40.800 -0.001 0.000 0.900 90 D HN 0.130 nan 8.370 nan 0.000 0.531 91 F N 3.287 123.098 119.950 -0.232 0.000 2.424 91 F HA 0.233 4.751 4.527 -0.015 0.000 0.356 91 F C -2.013 173.568 175.800 -0.366 0.000 1.110 91 F CA -2.322 55.413 58.000 -0.442 0.000 1.161 91 F CB 1.066 39.852 39.000 -0.357 0.000 1.115 91 F HN -0.228 nan 8.300 nan 0.000 0.507 92 P HA 0.152 nan 4.420 nan 0.000 0.271 92 P C -2.767 174.517 177.300 -0.026 0.000 1.233 92 P CA -1.231 61.746 63.100 -0.205 0.000 0.764 92 P CB 0.470 32.070 31.700 -0.166 0.000 0.825 93 P HA 0.196 nan 4.420 nan 0.000 0.274 93 P C -0.326 176.917 177.300 -0.094 0.000 1.237 93 P CA -0.189 62.954 63.100 0.073 0.000 0.793 93 P CB 0.587 32.292 31.700 0.009 0.000 0.977 94 F N 1.044 121.042 119.950 0.079 0.000 2.375 94 F HA 0.318 4.834 4.527 -0.018 0.000 0.313 94 F C -1.106 174.632 175.800 -0.104 0.000 1.176 94 F CA -1.590 56.421 58.000 0.019 0.000 1.142 94 F CB -0.611 38.484 39.000 0.158 0.000 1.275 94 F HN 0.249 nan 8.300 nan 0.000 0.544 95 P HA 0.038 nan 4.420 nan 0.000 0.275 95 P C -1.278 175.828 177.300 -0.322 0.000 1.270 95 P CA -0.143 62.906 63.100 -0.084 0.000 0.791 95 P CB 0.522 32.197 31.700 -0.042 0.000 1.089 96 Q N -0.656 118.874 119.800 -0.449 0.000 2.215 96 Q HA 0.191 4.524 4.340 -0.012 0.000 0.337 96 Q C 0.561 176.327 176.000 -0.390 0.000 0.887 96 Q CA -0.119 55.075 55.803 -1.015 0.000 1.134 96 Q CB 0.584 28.951 28.738 -0.619 0.000 1.303 96 Q HN 0.403 nan 8.270 nan 0.000 0.421 97 K N -0.138 120.165 120.400 -0.161 0.000 2.370 97 K HA 0.227 4.540 4.320 -0.012 0.000 0.194 97 K C 0.403 177.091 176.600 0.147 0.000 1.070 97 K CA -0.036 56.278 56.287 0.043 0.000 0.998 97 K CB 0.867 33.368 32.500 0.002 0.000 0.911 97 K HN 0.169 nan 8.250 nan 0.000 0.533 98 L N 2.632 123.986 121.223 0.219 0.000 2.514 98 L HA -0.034 4.299 4.340 -0.012 0.000 0.280 98 L C 0.289 177.191 176.870 0.053 0.000 1.223 98 L CA 0.376 55.262 54.840 0.077 0.000 0.864 98 L CB 0.095 42.148 42.059 -0.010 0.000 1.118 98 L HN -0.051 nan 8.230 nan 0.000 0.494 99 K N 3.222 123.517 120.400 -0.175 0.000 2.182 99 K HA 0.557 4.870 4.320 -0.012 0.000 0.262 99 K C -0.975 175.380 176.600 -0.408 0.000 0.957 99 K CA -0.396 55.815 56.287 -0.127 0.000 0.842 99 K CB 1.673 34.142 32.500 -0.052 0.000 1.099 99 K HN 0.176 nan 8.250 nan 0.000 0.438 100 F N 1.870 121.761 119.950 -0.097 0.000 2.520 100 F HA 0.534 5.053 4.527 -0.013 0.000 0.322 100 F C 0.615 176.376 175.800 -0.066 0.000 1.103 100 F CA -0.863 57.018 58.000 -0.198 0.000 0.926 100 F CB 1.835 40.595 39.000 -0.401 0.000 1.154 100 F HN 0.466 nan 8.300 nan 0.000 0.453 101 R N 0.664 121.239 120.500 0.126 0.000 2.766 101 R HA 0.504 4.837 4.340 -0.012 0.000 0.270 101 R C -1.647 174.729 176.300 0.126 0.000 1.035 101 R CA -1.241 54.934 56.100 0.124 0.000 0.911 101 R CB 1.354 31.696 30.300 0.069 0.000 1.243 101 R HN 0.588 nan 8.270 nan 0.000 0.460 102 Q N 0.928 120.792 119.800 0.106 0.000 2.340 102 Q HA 0.293 4.626 4.340 -0.012 0.000 0.249 102 Q C -2.058 173.935 176.000 -0.012 0.000 0.957 102 Q CA -1.762 54.089 55.803 0.080 0.000 0.882 102 Q CB 0.947 29.745 28.738 0.100 0.000 1.235 102 Q HN 0.382 nan 8.270 nan 0.000 0.439 103 P HA 0.052 nan 4.420 nan 0.000 0.274 103 P C -0.669 176.500 177.300 -0.217 0.000 1.246 103 P CA -0.191 62.697 63.100 -0.355 0.000 0.795 103 P CB 0.789 31.891 31.700 -0.997 0.000 1.006 104 T N -2.855 111.627 114.554 -0.120 0.000 2.887 104 T HA 0.453 4.796 4.350 -0.012 0.000 0.292 104 T C 1.177 175.973 174.700 0.161 0.000 1.087 104 T CA -0.871 61.285 62.100 0.092 0.000 1.009 104 T CB 0.612 69.531 68.868 0.085 0.000 1.203 104 T HN 0.375 nan 8.240 nan 0.000 0.518 105 I N -1.197 119.530 120.570 0.262 0.000 3.334 105 I HA 0.196 4.359 4.170 -0.012 0.000 0.282 105 I C 2.002 178.226 176.117 0.178 0.000 1.313 105 I CA 0.646 62.108 61.300 0.271 0.000 1.396 105 I CB -0.325 37.818 38.000 0.238 0.000 1.054 105 I HN 0.610 nan 8.210 nan 0.000 0.495 106 K N 1.283 121.759 120.400 0.127 0.000 2.243 106 K HA -0.004 4.309 4.320 -0.012 0.000 0.201 106 K C 0.327 176.985 176.600 0.097 0.000 1.051 106 K CA 0.329 56.675 56.287 0.098 0.000 0.970 106 K CB 0.188 32.730 32.500 0.069 0.000 0.755 106 K HN 0.344 nan 8.250 nan 0.000 0.465 107 D N 1.391 121.841 120.400 0.083 0.000 2.372 107 D HA 0.080 4.713 4.640 -0.012 0.000 0.243 107 D C -0.204 176.159 176.300 0.105 0.000 1.121 107 D CA 0.434 54.469 54.000 0.058 0.000 0.898 107 D CB 0.972 41.768 40.800 -0.007 0.000 1.202 107 D HN 0.136 nan 8.370 nan 0.000 0.428 108 R N 0.187 120.732 120.500 0.075 0.000 2.803 108 R HA 0.634 4.966 4.340 -0.012 0.000 0.276 108 R C -0.658 175.648 176.300 0.011 0.000 0.978 108 R CA -1.093 55.049 56.100 0.070 0.000 0.939 108 R CB 2.088 32.411 30.300 0.039 0.000 1.179 108 R HN 0.268 nan 8.270 nan 0.000 0.472 109 V N -1.776 118.128 119.914 -0.015 0.000 2.823 109 V HA 0.745 4.858 4.120 -0.012 0.000 0.312 109 V C -0.098 175.914 176.094 -0.137 0.000 1.072 109 V CA -1.018 61.221 62.300 -0.101 0.000 0.937 109 V CB 1.419 33.111 31.823 -0.219 0.000 1.013 109 V HN 1.051 nan 8.190 nan 0.000 0.430 110 C N 3.173 122.361 119.300 -0.188 0.000 2.595 110 C HA 0.849 5.302 4.460 -0.012 0.000 0.338 110 C C -0.022 174.760 174.990 -0.348 0.000 1.219 110 C CA -0.874 57.979 59.018 -0.275 0.000 1.811 110 C CB 1.369 28.895 27.740 -0.357 0.000 2.313 110 C HN 1.226 nan 8.230 nan 0.000 0.499 111 M N 2.291 121.678 119.600 -0.355 0.000 2.233 111 M HA 0.655 5.128 4.480 -0.012 0.000 0.355 111 M C -1.161 174.919 176.300 -0.366 0.000 1.191 111 M CA -0.084 55.006 55.300 -0.350 0.000 1.101 111 M CB 1.079 33.481 32.600 -0.331 0.000 1.592 111 M HN 0.747 nan 8.290 nan 0.000 0.461 112 V N 3.562 123.284 119.914 -0.321 0.000 2.680 112 V HA 0.709 4.822 4.120 -0.012 0.000 0.309 112 V C -0.442 175.494 176.094 -0.263 0.000 1.052 112 V CA -0.331 61.793 62.300 -0.294 0.000 0.908 112 V CB 1.880 33.573 31.823 -0.217 0.000 1.001 112 V HN 0.999 nan 8.190 nan 0.000 0.431 113 S N 2.435 117.986 115.700 -0.248 0.000 2.880 113 S HA 0.803 5.265 4.470 -0.012 0.000 0.308 113 S C -1.027 173.487 174.600 -0.144 0.000 1.195 113 S CA -0.344 57.685 58.200 -0.285 0.000 0.866 113 S CB 2.443 65.359 63.200 -0.474 0.000 1.254 113 S HN 0.758 nan 8.310 nan 0.000 0.571 114 T N 2.461 116.972 114.554 -0.072 0.000 3.105 114 T HA 0.492 4.835 4.350 -0.012 0.000 0.321 114 T C -1.737 172.917 174.700 -0.077 0.000 1.135 114 T CA -0.701 61.328 62.100 -0.117 0.000 1.053 114 T CB 1.208 69.971 68.868 -0.174 0.000 1.133 114 T HN 0.467 nan 8.240 nan 0.000 0.463 115 N N 1.707 120.311 118.700 -0.159 0.000 2.408 115 N HA 0.543 5.275 4.740 -0.012 0.000 0.280 115 N C -1.222 174.176 175.510 -0.186 0.000 1.002 115 N CA -0.583 52.445 53.050 -0.038 0.000 0.907 115 N CB 0.630 39.125 38.487 0.013 0.000 1.161 115 N HN 0.405 nan 8.380 nan 0.000 0.488 116 F N 1.512 121.503 119.950 0.068 0.000 2.411 116 F HA 0.350 4.869 4.527 -0.012 0.000 0.350 116 F C 1.146 176.962 175.800 0.026 0.000 1.114 116 F CA -0.348 57.680 58.000 0.046 0.000 1.135 116 F CB 0.959 39.981 39.000 0.037 0.000 1.120 116 F HN 0.214 nan 8.300 nan 0.000 0.495 117 Q N 1.012 120.887 119.800 0.124 0.000 2.962 117 Q HA 0.288 4.621 4.340 -0.012 0.000 0.282 117 Q C 0.871 176.912 176.000 0.068 0.000 1.058 117 Q CA -0.939 54.908 55.803 0.074 0.000 0.854 117 Q CB 1.279 30.036 28.738 0.032 0.000 1.441 117 Q HN 0.652 nan 8.270 nan 0.000 0.497 118 Q N 0.329 120.153 119.800 0.040 0.000 2.046 118 Q HA -0.114 4.218 4.340 -0.012 0.000 0.200 118 Q C 0.685 176.701 176.000 0.027 0.000 0.975 118 Q CA 1.597 57.418 55.803 0.029 0.000 0.836 118 Q CB 0.315 29.063 28.738 0.017 0.000 0.896 118 Q HN 0.344 nan 8.270 nan 0.000 0.428 119 K N -0.623 119.791 120.400 0.023 0.000 2.402 119 K HA 0.164 4.477 4.320 -0.012 0.000 0.204 119 K C -0.219 176.395 176.600 0.023 0.000 1.056 119 K CA 0.301 56.599 56.287 0.019 0.000 1.069 119 K CB 1.471 33.978 32.500 0.011 0.000 0.888 119 K HN 0.146 nan 8.250 nan 0.000 0.546 120 S N -0.618 115.098 115.700 0.027 0.000 2.636 120 S HA 0.529 4.992 4.470 -0.012 0.000 0.268 120 S C -0.770 173.828 174.600 -0.004 0.000 1.159 120 S CA -0.975 57.234 58.200 0.015 0.000 0.815 120 S CB 1.428 64.629 63.200 0.002 0.000 1.130 120 S HN -0.044 nan 8.310 nan 0.000 0.471 121 V N -0.791 119.093 119.914 -0.051 0.000 3.046 121 V HA 1.011 5.124 4.120 -0.012 0.000 0.316 121 V C -0.234 175.785 176.094 -0.125 0.000 1.104 121 V CA -0.284 61.915 62.300 -0.169 0.000 1.006 121 V CB 1.331 32.940 31.823 -0.356 0.000 1.058 121 V HN 1.568 nan 8.190 nan 0.000 0.440 122 S N 1.198 116.809 115.700 -0.147 0.000 2.566 122 S HA 0.775 5.238 4.470 -0.012 0.000 0.298 122 S C -0.158 174.382 174.600 -0.100 0.000 1.083 122 S CA -0.074 58.073 58.200 -0.088 0.000 0.978 122 S CB 1.506 64.674 63.200 -0.054 0.000 1.073 122 S HN 1.895 nan 8.310 nan 0.000 0.491 123 S N 1.908 117.572 115.700 -0.059 0.000 2.586 123 S HA 0.714 5.177 4.470 -0.012 0.000 0.274 123 S C -0.443 174.121 174.600 -0.060 0.000 1.281 123 S CA -0.826 57.343 58.200 -0.051 0.000 1.035 123 S CB -0.094 63.103 63.200 -0.005 0.000 0.962 123 S HN 0.720 nan 8.310 nan 0.000 0.512 124 L N 2.258 123.427 121.223 -0.090 0.000 2.381 124 L HA 0.847 5.180 4.340 -0.012 0.000 0.268 124 L C -0.755 176.006 176.870 -0.181 0.000 0.997 124 L CA -1.030 53.743 54.840 -0.113 0.000 0.818 124 L CB 1.981 43.974 42.059 -0.110 0.000 1.310 124 L HN 0.602 nan 8.230 nan 0.000 0.416 125 V N 1.287 121.079 119.914 -0.204 0.000 2.888 125 V HA 0.662 4.775 4.120 -0.012 0.000 0.309 125 V C -0.159 175.779 176.094 -0.261 0.000 1.114 125 V CA -0.170 61.927 62.300 -0.338 0.000 0.940 125 V CB 2.623 34.125 31.823 -0.535 0.000 1.021 125 V HN 0.958 nan 8.190 nan 0.000 0.426 126 S N 4.381 119.910 115.700 -0.285 0.000 2.713 126 S HA 0.573 5.036 4.470 -0.012 0.000 0.277 126 S C 0.038 174.536 174.600 -0.170 0.000 1.168 126 S CA -0.621 57.462 58.200 -0.195 0.000 0.994 126 S CB 1.038 64.126 63.200 -0.186 0.000 1.054 126 S HN 0.824 nan 8.310 nan 0.000 0.555 127 E N 0.942 121.078 120.200 -0.107 0.000 2.422 127 E HA 0.215 4.557 4.350 -0.012 0.000 0.260 127 E C 0.190 176.733 176.600 -0.096 0.000 1.108 127 E CA -0.029 56.322 56.400 -0.082 0.000 0.943 127 E CB 0.518 30.191 29.700 -0.045 0.000 0.961 127 E HN 0.740 nan 8.360 nan 0.000 0.443 128 S N 0.669 116.317 115.700 -0.086 0.000 2.601 128 S HA 0.349 4.812 4.470 -0.012 0.000 0.271 128 S C -0.156 174.380 174.600 -0.105 0.000 1.305 128 S CA -0.778 57.365 58.200 -0.095 0.000 1.022 128 S CB 1.715 64.870 63.200 -0.076 0.000 0.940 128 S HN 0.317 nan 8.310 nan 0.000 0.525 129 S N 0.758 116.411 115.700 -0.078 0.000 2.548 129 S HA 0.425 4.888 4.470 -0.012 0.000 0.286 129 S C -0.776 173.818 174.600 -0.010 0.000 1.098 129 S CA -0.803 57.385 58.200 -0.020 0.000 0.930 129 S CB 0.500 63.838 63.200 0.229 0.000 1.070 129 S HN 0.789 nan 8.310 nan 0.000 0.480 130 H N 2.981 122.197 119.070 0.244 0.000 2.757 130 H HA 0.444 4.993 4.556 -0.012 0.000 0.370 130 H C 0.372 176.017 175.328 0.528 0.000 1.172 130 H CA 0.311 56.522 56.048 0.271 0.000 1.426 130 H CB 0.360 30.188 29.762 0.110 0.000 1.438 130 H HN 0.703 nan 8.280 nan 0.000 0.612 131 I N -1.840 119.118 120.570 0.645 0.000 2.828 131 I HA 0.617 4.780 4.170 -0.012 0.000 0.302 131 I C -1.063 175.494 176.117 0.733 0.000 1.101 131 I CA -1.127 60.615 61.300 0.736 0.000 1.031 131 I CB 2.466 40.882 38.000 0.693 0.000 1.231 131 I HN 0.125 nan 8.210 nan 0.000 0.427 132 V N 2.772 123.093 119.914 0.678 0.000 2.612 132 V HA 0.274 4.387 4.120 -0.012 0.000 0.301 132 V C -0.724 175.457 176.094 0.144 0.000 1.059 132 V CA -0.461 62.098 62.300 0.430 0.000 0.886 132 V CB 1.532 33.586 31.823 0.385 0.000 1.007 132 V HN 0.879 nan 8.190 nan 0.000 0.426 133 H N 3.668 122.455 119.070 -0.470 0.000 2.764 133 H HA 0.411 4.960 4.556 -0.012 0.000 0.341 133 H C 0.003 175.039 175.328 -0.487 0.000 1.072 133 H CA 0.104 55.484 56.048 -1.114 0.000 1.444 133 H CB 0.917 29.735 29.762 -1.573 0.000 1.458 133 H HN 0.602 nan 8.280 nan 0.000 0.572 134 K N 4.082 123.891 120.400 -0.986 0.000 2.267 134 K HA 0.104 4.417 4.320 -0.012 0.000 0.282 134 K C -0.416 175.601 176.600 -0.972 0.000 1.078 134 K CA -0.387 55.472 56.287 -0.713 0.000 0.903 134 K CB 0.231 32.478 32.500 -0.421 0.000 1.111 134 K HN 0.732 nan 8.250 nan 0.000 0.475 135 E N 3.374 123.216 120.200 -0.596 0.000 2.502 135 E HA -0.134 4.209 4.350 -0.012 0.000 0.261 135 E C -0.566 175.868 176.600 -0.277 0.000 0.974 135 E CA 0.712 56.900 56.400 -0.353 0.000 0.936 135 E CB 0.290 29.881 29.700 -0.182 0.000 0.926 135 E HN 0.727 nan 8.360 nan 0.000 0.459 136 D N 1.500 121.819 120.400 -0.135 0.000 3.041 136 D HA -0.165 4.468 4.640 -0.012 0.000 0.220 136 D C -0.138 176.095 176.300 -0.112 0.000 1.157 136 D CA 1.573 55.520 54.000 -0.088 0.000 0.876 136 D CB -1.658 39.092 40.800 -0.084 0.000 1.107 136 D HN 0.606 nan 8.370 nan 0.000 0.422 137 T N -5.075 109.383 114.554 -0.161 0.000 2.838 137 T HA 0.583 4.926 4.350 -0.012 0.000 0.292 137 T C 0.668 175.290 174.700 -0.130 0.000 1.113 137 T CA -0.407 61.594 62.100 -0.165 0.000 1.008 137 T CB 1.956 70.786 68.868 -0.063 0.000 1.259 137 T HN -0.244 nan 8.240 nan 0.000 0.520 138 S N -0.155 115.367 115.700 -0.298 0.000 2.597 138 S HA 0.370 4.833 4.470 -0.012 0.000 0.224 138 S C -0.600 173.864 174.600 -0.226 0.000 0.955 138 S CA -0.484 57.583 58.200 -0.222 0.000 0.933 138 S CB -0.679 62.319 63.200 -0.337 0.000 0.788 138 S HN 0.499 nan 8.310 nan 0.000 0.488 139 F N 0.886 120.805 119.950 -0.053 0.000 2.385 139 F HA 0.508 5.028 4.527 -0.012 0.000 0.336 139 F C -0.216 175.519 175.800 -0.108 0.000 1.100 139 F CA -1.260 56.731 58.000 -0.014 0.000 1.116 139 F CB 0.665 39.703 39.000 0.064 0.000 1.166 139 F HN 0.120 nan 8.300 nan 0.000 0.511 140 W N 2.092 123.301 121.300 -0.153 0.000 2.702 140 W HA 0.473 5.128 4.660 -0.009 0.000 0.331 140 W C -0.395 176.053 176.519 -0.118 0.000 1.049 140 W CA -0.876 56.318 57.345 -0.252 0.000 1.230 140 W CB 1.189 30.191 29.460 -0.762 0.000 1.408 140 W HN 0.368 nan 8.180 nan 0.000 0.492 141 Q N 2.973 122.893 119.800 0.199 0.000 2.352 141 Q HA 0.266 4.598 4.340 -0.012 0.000 0.260 141 Q C -0.439 175.467 176.000 -0.157 0.000 0.976 141 Q CA 0.200 55.830 55.803 -0.289 0.000 0.881 141 Q CB 0.697 29.134 28.738 -0.502 0.000 1.235 141 Q HN 0.650 nan 8.270 nan 0.000 0.419 142 H N -0.476 118.337 119.070 -0.428 0.000 2.977 142 H HA 0.375 4.925 4.556 -0.011 0.000 0.350 142 H C -1.146 173.917 175.328 -0.442 0.000 1.238 142 H CA -0.970 55.001 56.048 -0.128 0.000 1.124 142 H CB 0.633 30.545 29.762 0.250 0.000 1.866 142 H HN 0.644 nan 8.280 nan 0.000 0.550 143 W N 1.526 122.935 121.300 0.182 0.000 2.771 143 W HA 0.350 5.002 4.660 -0.013 0.000 0.412 143 W C -0.706 175.880 176.519 0.112 0.000 0.965 143 W CA -0.316 57.071 57.345 0.069 0.000 2.045 143 W CB 0.624 30.119 29.460 0.057 0.000 1.176 143 W HN 0.361 nan 8.180 nan 0.000 0.634 144 I N 1.316 122.132 120.570 0.411 0.000 2.371 144 I HA 0.066 4.228 4.170 -0.012 0.000 0.290 144 I C 0.978 177.165 176.117 0.117 0.000 1.028 144 I CA 0.159 61.583 61.300 0.207 0.000 1.345 144 I CB 0.962 39.005 38.000 0.072 0.000 1.407 144 I HN -0.309 nan 8.210 nan 0.000 0.501 145 T N 5.098 119.683 114.554 0.052 0.000 2.866 145 T HA 0.127 4.470 4.350 -0.012 0.000 0.293 145 T C 0.310 174.995 174.700 -0.025 0.000 1.005 145 T CA 0.131 62.240 62.100 0.014 0.000 1.162 145 T CB -0.125 68.751 68.868 0.013 0.000 0.968 145 T HN 0.813 nan 8.240 nan 0.000 0.530 146 T N 1.493 116.026 114.554 -0.034 0.000 2.903 146 T HA 0.659 5.002 4.350 -0.012 0.000 0.299 146 T C -0.830 173.878 174.700 0.013 0.000 1.093 146 T CA -1.243 60.821 62.100 -0.060 0.000 1.002 146 T CB 2.026 70.770 68.868 -0.206 0.000 1.127 146 T HN 0.398 nan 8.240 nan 0.000 0.488 147 K N 0.814 121.240 120.400 0.042 0.000 2.221 147 K HA 0.439 4.752 4.320 -0.012 0.000 0.243 147 K C -0.854 175.815 176.600 0.116 0.000 0.968 147 K CA -1.072 55.258 56.287 0.071 0.000 0.846 147 K CB 1.090 33.631 32.500 0.069 0.000 1.141 147 K HN 0.618 nan 8.250 nan 0.000 0.434 148 D N 0.488 120.951 120.400 0.105 0.000 2.533 148 D HA 0.061 4.693 4.640 -0.012 0.000 0.236 148 D C 1.143 177.522 176.300 0.131 0.000 1.137 148 D CA 1.576 55.646 54.000 0.118 0.000 0.867 148 D CB 0.837 41.684 40.800 0.078 0.000 1.170 148 D HN 0.836 nan 8.370 nan 0.000 0.474 149 G N 2.336 111.237 108.800 0.168 0.000 2.316 149 G HA2 -0.259 3.694 3.960 -0.012 0.000 0.203 149 G HA3 -0.259 3.694 3.960 -0.012 0.000 0.203 149 G C 0.831 175.931 174.900 0.332 0.000 0.999 149 G CA -0.160 45.042 45.100 0.170 0.000 0.649 149 G HN 0.500 nan 8.290 nan 0.000 0.489 150 Q N 0.497 120.516 119.800 0.365 0.000 2.319 150 Q HA 0.590 4.923 4.340 -0.012 0.000 0.202 150 Q C 1.378 177.660 176.000 0.469 0.000 0.896 150 Q CA 0.344 56.399 55.803 0.420 0.000 0.942 150 Q CB 0.812 29.645 28.738 0.159 0.000 1.083 150 Q HN 0.760 nan 8.270 nan 0.000 0.510 151 A N 0.214 123.325 122.820 0.485 0.000 2.531 151 A HA 0.347 4.660 4.320 -0.012 0.000 0.236 151 A C 1.267 179.052 177.584 0.334 0.000 1.062 151 A CA 1.051 53.337 52.037 0.414 0.000 0.760 151 A CB -0.260 18.963 19.000 0.372 0.000 0.995 151 A HN 0.527 nan 8.150 nan 0.000 0.501 152 G N 1.188 110.149 108.800 0.268 0.000 2.213 152 G HA2 -0.207 3.746 3.960 -0.012 0.000 0.236 152 G HA3 -0.207 3.746 3.960 -0.012 0.000 0.236 152 G C 0.496 175.532 174.900 0.227 0.000 0.991 152 G CA 0.300 45.534 45.100 0.223 0.000 0.629 152 G HN 1.317 nan 8.290 nan 0.000 0.517 153 S N 3.768 119.573 115.700 0.175 0.000 2.516 153 S HA 0.456 4.919 4.470 -0.012 0.000 0.282 153 S C -1.740 172.856 174.600 -0.006 0.000 1.286 153 S CA -0.322 57.859 58.200 -0.032 0.000 1.066 153 S CB 1.374 64.439 63.200 -0.226 0.000 0.884 153 S HN 0.439 nan 8.310 nan 0.000 0.491 154 P HA 0.117 nan 4.420 nan 0.000 0.268 154 P C -0.966 176.231 177.300 -0.170 0.000 1.205 154 P CA -0.355 62.726 63.100 -0.031 0.000 0.771 154 P CB 0.387 32.076 31.700 -0.019 0.000 0.858 155 L N 3.909 124.978 121.223 -0.257 0.000 2.272 155 L HA 0.368 4.701 4.340 -0.012 0.000 0.289 155 L C 0.174 176.851 176.870 -0.322 0.000 1.032 155 L CA -0.614 53.963 54.840 -0.438 0.000 0.810 155 L CB 1.394 42.903 42.059 -0.917 0.000 1.205 155 L HN 0.142 nan 8.230 nan 0.000 0.422 156 V N 2.209 121.983 119.914 -0.234 0.000 2.495 156 V HA 0.321 4.433 4.120 -0.012 0.000 0.298 156 V C 0.505 176.566 176.094 -0.055 0.000 1.031 156 V CA -0.695 61.545 62.300 -0.099 0.000 0.871 156 V CB 1.973 33.823 31.823 0.045 0.000 0.988 156 V HN 0.876 nan 8.190 nan 0.000 0.432 157 S N 3.531 119.200 115.700 -0.051 0.000 2.533 157 S HA 0.174 4.637 4.470 -0.012 0.000 0.282 157 S C 0.977 175.597 174.600 0.033 0.000 1.304 157 S CA -0.459 57.725 58.200 -0.026 0.000 1.063 157 S CB 0.294 63.471 63.200 -0.039 0.000 0.881 157 S HN 0.659 nan 8.310 nan 0.000 0.493 158 I N 4.461 125.058 120.570 0.045 0.000 3.564 158 I HA 0.148 4.311 4.170 -0.012 0.000 0.294 158 I C 1.186 177.311 176.117 0.013 0.000 1.289 158 I CA 0.607 61.945 61.300 0.062 0.000 1.325 158 I CB -0.448 37.602 38.000 0.083 0.000 1.039 158 I HN 0.480 nan 8.210 nan 0.000 0.474 159 I N 2.587 123.159 120.570 0.004 0.000 2.235 159 I HA -0.100 4.063 4.170 -0.012 0.000 0.241 159 I C 1.437 177.539 176.117 -0.025 0.000 1.085 159 I CA 1.514 62.812 61.300 -0.005 0.000 1.378 159 I CB -1.025 36.977 38.000 0.003 0.000 1.076 159 I HN 0.489 nan 8.210 nan 0.000 0.415 160 D N -1.261 119.118 120.400 -0.035 0.000 2.538 160 D HA 0.175 4.808 4.640 -0.012 0.000 0.241 160 D C 1.368 177.623 176.300 -0.075 0.000 1.297 160 D CA 0.529 54.499 54.000 -0.050 0.000 0.804 160 D CB 0.026 40.805 40.800 -0.035 0.000 1.122 160 D HN 0.339 nan 8.370 nan 0.000 0.519 161 G N 0.525 109.278 108.800 -0.078 0.000 2.166 161 G HA2 -0.346 3.606 3.960 -0.012 0.000 0.260 161 G HA3 -0.346 3.606 3.960 -0.012 0.000 0.260 161 G C -0.013 174.831 174.900 -0.093 0.000 0.986 161 G CA 0.170 45.212 45.100 -0.097 0.000 0.683 161 G HN 0.436 nan 8.290 nan 0.000 0.527 162 N N -0.057 118.588 118.700 -0.092 0.000 2.508 162 N HA 0.452 5.185 4.740 -0.012 0.000 0.264 162 N C 0.807 176.220 175.510 -0.162 0.000 1.216 162 N CA -0.172 52.798 53.050 -0.134 0.000 0.943 162 N CB 0.522 38.955 38.487 -0.089 0.000 1.113 162 N HN 0.328 nan 8.380 nan 0.000 0.447 163 I N 2.311 122.707 120.570 -0.290 0.000 2.416 163 I HA 0.026 4.189 4.170 -0.012 0.000 0.288 163 I C 1.089 177.159 176.117 -0.078 0.000 1.051 163 I CA -0.064 61.082 61.300 -0.257 0.000 1.375 163 I CB 0.580 38.271 38.000 -0.515 0.000 1.407 163 I HN 0.378 nan 8.210 nan 0.000 0.516 164 L N 5.738 126.953 121.223 -0.013 0.000 2.556 164 L HA 0.440 4.773 4.340 -0.012 0.000 0.226 164 L C 0.931 177.961 176.870 0.266 0.000 1.089 164 L CA -0.017 54.864 54.840 0.067 0.000 0.864 164 L CB 0.063 42.054 42.059 -0.113 0.000 1.067 164 L HN 0.815 nan 8.230 nan 0.000 0.477 165 G N 0.727 109.669 108.800 0.236 0.000 2.349 165 G HA2 0.468 4.421 3.960 -0.012 0.000 0.294 165 G HA3 0.468 4.421 3.960 -0.012 0.000 0.294 165 G C -1.852 173.109 174.900 0.102 0.000 1.380 165 G CA -0.562 44.630 45.100 0.153 0.000 0.811 165 G HN 0.003 nan 8.290 nan 0.000 0.519 166 I N -2.380 118.229 120.570 0.066 0.000 2.730 166 I HA 0.704 4.867 4.170 -0.012 0.000 0.298 166 I C -0.173 176.094 176.117 0.250 0.000 1.089 166 I CA -1.307 60.068 61.300 0.124 0.000 1.041 166 I CB 2.219 40.283 38.000 0.107 0.000 1.235 166 I HN 0.649 nan 8.210 nan 0.000 0.423 167 H N 3.081 122.250 119.070 0.165 0.000 2.871 167 H HA 0.266 4.815 4.556 -0.013 0.000 0.355 167 H C 0.332 175.852 175.328 0.320 0.000 1.092 167 H CA 1.157 57.372 56.048 0.279 0.000 1.420 167 H CB 1.326 31.212 29.762 0.207 0.000 1.400 167 H HN 0.768 nan 8.280 nan 0.000 0.604 168 S N 2.962 118.434 115.700 -0.379 0.000 3.624 168 S HA 0.321 4.783 4.470 -0.012 0.000 0.244 168 S C -0.573 173.870 174.600 -0.261 0.000 1.115 168 S CA -0.291 57.865 58.200 -0.074 0.000 0.820 168 S CB 0.170 63.549 63.200 0.298 0.000 0.964 168 S HN 0.450 nan 8.310 nan 0.000 0.508 169 L N 1.170 122.216 121.223 -0.295 0.000 2.323 169 L HA 0.704 5.037 4.340 -0.012 0.000 0.265 169 L C -0.548 176.275 176.870 -0.079 0.000 1.012 169 L CA -0.608 54.092 54.840 -0.233 0.000 0.820 169 L CB 2.173 43.972 42.059 -0.434 0.000 1.334 169 L HN 0.207 nan 8.230 nan 0.000 0.427 170 T N -1.123 113.392 114.554 -0.065 0.000 2.903 170 T HA 0.283 4.626 4.350 -0.012 0.000 0.299 170 T C -0.955 173.732 174.700 -0.021 0.000 1.093 170 T CA -0.467 61.644 62.100 0.017 0.000 1.002 170 T CB 1.139 70.037 68.868 0.051 0.000 1.127 170 T HN 0.546 nan 8.240 nan 0.000 0.488 171 H N 1.949 121.000 119.070 -0.032 0.000 2.815 171 H HA 0.138 4.687 4.556 -0.012 0.000 0.350 171 H C 1.484 176.778 175.328 -0.056 0.000 1.080 171 H CA 1.278 57.296 56.048 -0.049 0.000 1.433 171 H CB 1.528 31.302 29.762 0.020 0.000 1.432 171 H HN 0.878 nan 8.280 nan 0.000 0.592 172 T N -0.202 114.161 114.554 -0.317 0.000 3.035 172 T HA -0.120 4.223 4.350 -0.012 0.000 0.268 172 T C 1.562 176.282 174.700 0.033 0.000 1.109 172 T CA 1.400 63.418 62.100 -0.137 0.000 1.119 172 T CB -0.118 68.623 68.868 -0.211 0.000 0.900 172 T HN 0.683 nan 8.240 nan 0.000 0.503 173 T N -0.691 114.019 114.554 0.261 0.000 3.010 173 T HA 0.118 4.461 4.350 -0.012 0.000 0.252 173 T C 1.532 176.336 174.700 0.173 0.000 0.963 173 T CA 0.355 62.580 62.100 0.208 0.000 0.952 173 T CB -0.403 68.568 68.868 0.172 0.000 1.182 173 T HN 0.475 nan 8.240 nan 0.000 0.495 174 N N 1.327 120.137 118.700 0.185 0.000 2.254 174 N HA 0.331 5.064 4.740 -0.012 0.000 0.190 174 N C 1.629 177.121 175.510 -0.030 0.000 1.107 174 N CA 0.760 53.769 53.050 -0.069 0.000 0.869 174 N CB -0.087 38.214 38.487 -0.310 0.000 0.983 174 N HN 0.677 nan 8.380 nan 0.000 0.487 175 G N -0.696 108.134 108.800 0.050 0.000 2.179 175 G HA2 -0.309 3.644 3.960 -0.012 0.000 0.260 175 G HA3 -0.309 3.644 3.960 -0.012 0.000 0.260 175 G C -0.044 174.826 174.900 -0.050 0.000 0.977 175 G CA 0.342 45.455 45.100 0.022 0.000 0.641 175 G HN 0.449 nan 8.290 nan 0.000 0.533 176 S N 0.789 116.436 115.700 -0.087 0.000 2.558 176 S HA 0.358 4.821 4.470 -0.012 0.000 0.287 176 S C 0.445 174.814 174.600 -0.384 0.000 1.321 176 S CA 0.150 58.174 58.200 -0.293 0.000 1.048 176 S CB 0.599 63.666 63.200 -0.221 0.000 0.844 176 S HN 0.507 nan 8.310 nan 0.000 0.512 177 N N 0.815 119.046 118.700 -0.782 0.000 2.272 177 N HA 0.556 5.289 4.740 -0.012 0.000 0.305 177 N C -1.615 173.261 175.510 -1.057 0.000 1.103 177 N CA -0.377 52.264 53.050 -0.682 0.000 0.791 177 N CB 1.332 39.393 38.487 -0.711 0.000 1.356 177 N HN 0.491 nan 8.380 nan 0.000 0.486 178 Y N 0.444 120.647 120.300 -0.162 0.000 2.470 178 Y HA 0.422 4.964 4.550 -0.012 0.000 0.341 178 Y C -0.241 175.861 175.900 0.337 0.000 1.021 178 Y CA -1.190 56.921 58.100 0.019 0.000 1.025 178 Y CB 1.190 39.570 38.460 -0.134 0.000 1.266 178 Y HN 0.430 nan 8.280 nan 0.000 0.448 179 F N 0.724 121.027 119.950 0.588 0.000 2.497 179 F HA 0.859 5.380 4.527 -0.010 0.000 0.331 179 F C -1.121 174.954 175.800 0.459 0.000 1.060 179 F CA -1.564 56.716 58.000 0.466 0.000 0.989 179 F CB 0.880 40.098 39.000 0.363 0.000 1.245 179 F HN 0.286 nan 8.300 nan 0.000 0.486 180 V N 2.491 122.674 119.914 0.450 0.000 2.435 180 V HA 0.375 4.488 4.120 -0.012 0.000 0.290 180 V C -0.534 175.609 176.094 0.082 0.000 1.030 180 V CA -0.475 61.869 62.300 0.073 0.000 0.881 180 V CB 1.155 32.873 31.823 -0.175 0.000 0.983 180 V HN 0.996 nan 8.190 nan 0.000 0.445 181 E N 5.729 125.957 120.200 0.047 0.000 2.343 181 E HA 0.363 4.706 4.350 -0.012 0.000 0.269 181 E C -0.878 175.570 176.600 -0.253 0.000 1.047 181 E CA -0.543 55.899 56.400 0.070 0.000 0.874 181 E CB 0.804 30.628 29.700 0.206 0.000 1.033 181 E HN 0.526 nan 8.360 nan 0.000 0.409 182 F N 2.643 122.543 119.950 -0.083 0.000 2.506 182 F HA 0.183 4.706 4.527 -0.007 0.000 0.351 182 F C -1.469 174.257 175.800 -0.124 0.000 1.136 182 F CA -1.548 56.287 58.000 -0.275 0.000 1.298 182 F CB 0.419 39.206 39.000 -0.355 0.000 1.145 182 F HN 0.440 nan 8.300 nan 0.000 0.593 183 P HA 0.061 nan 4.420 nan 0.000 0.278 183 P C -0.830 176.584 177.300 0.189 0.000 1.266 183 P CA -0.582 62.586 63.100 0.112 0.000 0.807 183 P CB 0.645 32.416 31.700 0.120 0.000 1.094 184 E N 0.579 120.872 120.200 0.154 0.000 2.413 184 E HA -0.068 4.275 4.350 -0.012 0.000 0.263 184 E C -0.021 176.680 176.600 0.169 0.000 1.015 184 E CA 0.079 56.564 56.400 0.142 0.000 0.916 184 E CB -0.120 29.640 29.700 0.099 0.000 0.947 184 E HN 0.278 nan 8.360 nan 0.000 0.440 185 K N 2.621 123.109 120.400 0.146 0.000 3.077 185 K HA -0.266 4.047 4.320 -0.012 0.000 0.264 185 K C 0.386 177.071 176.600 0.142 0.000 1.008 185 K CA 0.432 56.786 56.287 0.112 0.000 0.740 185 K CB -1.391 31.145 32.500 0.060 0.000 1.273 185 K HN 0.526 nan 8.250 nan 0.000 0.477 186 F N 0.578 120.547 119.950 0.032 0.000 2.075 186 F HA -0.231 4.287 4.527 -0.014 0.000 0.297 186 F C 2.028 177.769 175.800 -0.100 0.000 1.113 186 F CA 2.027 60.028 58.000 0.002 0.000 1.218 186 F CB -0.283 38.636 39.000 -0.135 0.000 0.984 186 F HN -0.018 nan 8.300 nan 0.000 0.472 187 V N 0.901 120.583 119.914 -0.385 0.000 2.255 187 V HA -0.337 3.776 4.120 -0.012 0.000 0.247 187 V C 2.816 178.715 176.094 -0.325 0.000 1.051 187 V CA 2.055 64.038 62.300 -0.527 0.000 1.018 187 V CB -1.784 29.880 31.823 -0.265 0.000 0.641 187 V HN 0.521 nan 8.190 nan 0.000 0.445 188 A N -0.211 122.515 122.820 -0.157 0.000 1.883 188 A HA -0.245 4.068 4.320 -0.012 0.000 0.217 188 A C 2.388 179.866 177.584 -0.176 0.000 1.186 188 A CA 2.737 54.708 52.037 -0.111 0.000 0.624 188 A CB -0.999 17.971 19.000 -0.050 0.000 0.822 188 A HN 0.537 nan 8.150 nan 0.000 0.444 189 T N -2.125 112.303 114.554 -0.209 0.000 2.896 189 T HA -0.008 4.335 4.350 -0.012 0.000 0.263 189 T C 1.552 175.894 174.700 -0.598 0.000 1.050 189 T CA 1.609 63.498 62.100 -0.352 0.000 1.140 189 T CB -0.279 68.401 68.868 -0.313 0.000 0.877 189 T HN 0.577 nan 8.240 nan 0.000 0.457 190 Y N -0.147 119.849 120.300 -0.506 0.000 2.558 190 Y HA 0.429 4.971 4.550 -0.014 0.000 0.273 190 Y C 1.921 177.411 175.900 -0.683 0.000 1.100 190 Y CA -0.017 57.703 58.100 -0.634 0.000 1.276 190 Y CB 0.184 38.206 38.460 -0.730 0.000 1.196 190 Y HN 0.049 nan 8.280 nan 0.000 0.527 191 L N -0.986 119.896 121.223 -0.569 0.000 2.269 191 L HA 0.038 4.370 4.340 -0.012 0.000 0.200 191 L C 1.295 178.055 176.870 -0.184 0.000 1.069 191 L CA 0.619 55.118 54.840 -0.569 0.000 0.804 191 L CB -0.233 41.468 42.059 -0.597 0.000 0.987 191 L HN -0.014 nan 8.230 nan 0.000 0.468 192 D N 1.211 121.546 120.400 -0.107 0.000 2.224 192 D HA 0.023 4.656 4.640 -0.012 0.000 0.205 192 D C 0.993 177.310 176.300 0.028 0.000 0.965 192 D CA 0.529 54.546 54.000 0.028 0.000 0.852 192 D CB 0.042 40.849 40.800 0.011 0.000 0.947 192 D HN 0.182 nan 8.370 nan 0.000 0.494 193 A N 0.462 123.249 122.820 -0.056 0.000 2.451 193 A HA 0.447 4.760 4.320 -0.012 0.000 0.266 193 A C 1.363 178.989 177.584 0.070 0.000 1.119 193 A CA 0.355 52.359 52.037 -0.054 0.000 0.786 193 A CB 0.638 19.523 19.000 -0.192 0.000 1.061 193 A HN 0.133 nan 8.150 nan 0.000 0.503 194 A N 2.525 125.402 122.820 0.095 0.000 2.014 194 A HA 0.082 4.395 4.320 -0.012 0.000 0.218 194 A C 0.780 178.495 177.584 0.218 0.000 1.163 194 A CA 0.986 53.132 52.037 0.181 0.000 0.652 194 A CB -0.214 18.851 19.000 0.107 0.000 0.808 194 A HN 0.760 nan 8.150 nan 0.000 0.449 195 D N -2.334 118.112 120.400 0.077 0.000 2.423 195 D HA 0.457 5.090 4.640 -0.012 0.000 0.255 195 D C 1.149 177.387 176.300 -0.103 0.000 1.174 195 D CA 1.008 55.026 54.000 0.029 0.000 1.008 195 D CB 0.735 41.516 40.800 -0.032 0.000 1.101 195 D HN 0.398 nan 8.370 nan 0.000 0.516 196 G N -0.563 108.174 108.800 -0.105 0.000 2.141 196 G HA2 -0.240 3.713 3.960 -0.012 0.000 0.242 196 G HA3 -0.240 3.713 3.960 -0.012 0.000 0.242 196 G C -0.342 174.382 174.900 -0.294 0.000 0.982 196 G CA -0.187 44.772 45.100 -0.234 0.000 0.662 196 G HN 0.342 nan 8.290 nan 0.000 0.527 197 W N 0.073 121.360 121.300 -0.020 0.000 2.375 197 W HA 0.644 5.296 4.660 -0.014 0.000 0.336 197 W C 0.927 177.454 176.519 0.014 0.000 1.160 197 W CA -0.075 57.267 57.345 -0.005 0.000 1.266 197 W CB 1.210 30.675 29.460 0.008 0.000 1.195 197 W HN 0.814 nan 8.180 nan 0.000 0.599 198 C N 0.075 119.556 119.300 0.302 0.000 3.239 198 C HA 0.493 4.946 4.460 -0.012 0.000 0.317 198 C C 0.294 175.402 174.990 0.196 0.000 1.310 198 C CA -1.281 57.861 59.018 0.207 0.000 1.371 198 C CB 1.763 29.599 27.740 0.159 0.000 1.714 198 C HN 0.899 nan 8.230 nan 0.000 0.473 199 K N 0.157 120.644 120.400 0.144 0.000 2.353 199 K HA 0.203 4.516 4.320 -0.012 0.000 0.195 199 K C 0.751 177.422 176.600 0.119 0.000 1.031 199 K CA 0.224 56.580 56.287 0.116 0.000 1.079 199 K CB 0.116 32.661 32.500 0.075 0.000 0.857 199 K HN 0.607 nan 8.250 nan 0.000 0.535 200 N N 0.146 118.927 118.700 0.134 0.000 2.238 200 N HA -0.015 4.718 4.740 -0.012 0.000 0.222 200 N C -0.698 174.888 175.510 0.127 0.000 1.133 200 N CA -0.138 52.974 53.050 0.103 0.000 0.854 200 N CB 0.320 38.848 38.487 0.067 0.000 1.041 200 N HN 0.157 nan 8.380 nan 0.000 0.510 201 W N 2.928 124.237 121.300 0.015 0.000 2.210 201 W HA 0.100 4.754 4.660 -0.010 0.000 0.330 201 W C 0.281 176.815 176.519 0.025 0.000 1.334 201 W CA 0.203 57.560 57.345 0.020 0.000 1.227 201 W CB 0.491 29.966 29.460 0.024 0.000 1.178 201 W HN -0.204 nan 8.180 nan 0.000 0.560 202 K N 6.451 126.285 120.400 -0.943 0.000 2.422 202 K HA 0.330 4.643 4.320 -0.012 0.000 0.251 202 K C -1.225 174.545 176.600 -1.384 0.000 0.933 202 K CA -0.990 54.767 56.287 -0.883 0.000 0.798 202 K CB 0.958 33.232 32.500 -0.377 0.000 1.238 202 K HN 0.338 nan 8.250 nan 0.000 0.428 203 F N 3.458 122.734 119.950 -1.124 0.000 2.572 203 F HA 0.225 4.744 4.527 -0.012 0.000 0.370 203 F C -0.330 175.308 175.800 -0.269 0.000 1.103 203 F CA 0.531 58.166 58.000 -0.609 0.000 1.286 203 F CB 0.486 39.445 39.000 -0.069 0.000 1.105 203 F HN 0.592 nan 8.300 nan 0.000 0.583 204 N N 4.358 122.465 118.700 -0.987 0.000 2.571 204 N HA 0.330 5.063 4.740 -0.012 0.000 0.286 204 N C 0.056 175.106 175.510 -0.767 0.000 1.138 204 N CA 0.122 52.751 53.050 -0.703 0.000 0.859 204 N CB 1.484 39.766 38.487 -0.342 0.000 1.414 204 N HN 0.689 nan 8.380 nan 0.000 0.529 205 A N 2.476 124.873 122.820 -0.706 0.000 2.024 205 A HA -0.133 4.179 4.320 -0.012 0.000 0.220 205 A C 1.274 178.976 177.584 0.197 0.000 1.164 205 A CA 1.491 53.456 52.037 -0.120 0.000 0.643 205 A CB -0.199 18.895 19.000 0.158 0.000 0.806 205 A HN 0.691 nan 8.150 nan 0.000 0.451 206 D N -0.205 120.221 120.400 0.044 0.000 2.309 206 D HA -0.073 4.560 4.640 -0.012 0.000 0.212 206 D C 1.481 177.832 176.300 0.084 0.000 0.968 206 D CA 0.948 55.010 54.000 0.104 0.000 0.882 206 D CB -0.105 40.705 40.800 0.017 0.000 0.918 206 D HN 0.526 nan 8.370 nan 0.000 0.503 207 K N -0.188 120.220 120.400 0.013 0.000 2.404 207 K HA 0.174 4.487 4.320 -0.012 0.000 0.194 207 K C 0.603 177.189 176.600 -0.024 0.000 1.023 207 K CA -0.007 56.279 56.287 -0.002 0.000 1.094 207 K CB 1.053 33.548 32.500 -0.009 0.000 0.841 207 K HN 0.139 nan 8.250 nan 0.000 0.523 208 I N 1.150 121.697 120.570 -0.038 0.000 2.428 208 I HA 0.027 4.190 4.170 -0.012 0.000 0.296 208 I C 0.083 175.929 176.117 -0.452 0.000 0.985 208 I CA -0.350 60.780 61.300 -0.283 0.000 1.260 208 I CB 1.781 39.547 38.000 -0.390 0.000 1.389 208 I HN -0.133 nan 8.210 nan 0.000 0.484 209 S N 4.414 119.844 115.700 -0.451 0.000 2.474 209 S HA 0.099 4.562 4.470 -0.012 0.000 0.276 209 S C -0.003 174.371 174.600 -0.378 0.000 1.227 209 S CA -0.287 57.732 58.200 -0.301 0.000 1.050 209 S CB 0.267 63.348 63.200 -0.199 0.000 0.939 209 S HN 0.550 nan 8.310 nan 0.000 0.490 210 W N 2.400 123.767 121.300 0.112 0.000 3.058 210 W HA 0.314 4.967 4.660 -0.011 0.000 0.306 210 W C 1.616 178.156 176.519 0.035 0.000 1.188 210 W CA 0.076 57.538 57.345 0.196 0.000 1.651 210 W CB -0.244 29.311 29.460 0.158 0.000 1.051 210 W HN 1.035 nan 8.180 nan 0.000 0.592 211 G N 1.723 110.586 108.800 0.106 0.000 2.651 211 G HA2 -0.482 3.471 3.960 -0.012 0.000 0.315 211 G HA3 -0.482 3.471 3.960 -0.012 0.000 0.315 211 G C 1.164 176.033 174.900 -0.052 0.000 1.258 211 G CA 1.681 46.747 45.100 -0.057 0.000 1.002 211 G HN 0.479 nan 8.290 nan 0.000 0.551 212 S N 0.090 115.668 115.700 -0.204 0.000 2.631 212 S HA 0.450 4.913 4.470 -0.012 0.000 0.217 212 S C 0.789 175.339 174.600 -0.084 0.000 0.958 212 S CA 0.016 58.129 58.200 -0.144 0.000 0.920 212 S CB -0.199 62.900 63.200 -0.167 0.000 0.776 212 S HN 0.487 nan 8.310 nan 0.000 0.517 213 F N 2.266 122.215 119.950 -0.001 0.000 2.459 213 F HA 0.282 4.801 4.527 -0.012 0.000 0.346 213 F C 0.771 176.499 175.800 -0.119 0.000 1.128 213 F CA -0.452 57.510 58.000 -0.063 0.000 1.268 213 F CB 0.839 39.839 39.000 -0.000 0.000 1.161 213 F HN -0.013 nan 8.300 nan 0.000 0.583 214 T N 4.800 119.359 114.554 0.009 0.000 2.788 214 T HA 0.276 4.619 4.350 -0.012 0.000 0.296 214 T C -0.572 173.905 174.700 -0.372 0.000 1.009 214 T CA -0.534 61.453 62.100 -0.188 0.000 0.949 214 T CB 0.868 69.651 68.868 -0.140 0.000 0.946 214 T HN 0.278 nan 8.240 nan 0.000 0.453 215 L N 5.692 126.529 121.223 -0.643 0.000 2.360 215 L HA 0.412 4.745 4.340 -0.012 0.000 0.276 215 L C -0.530 176.081 176.870 -0.431 0.000 1.121 215 L CA 0.054 54.460 54.840 -0.724 0.000 0.845 215 L CB 0.459 41.800 42.059 -1.196 0.000 1.143 215 L HN 0.405 nan 8.230 nan 0.000 0.452 216 V N 5.958 125.671 119.914 -0.336 0.000 2.318 216 V HA 0.485 4.598 4.120 -0.012 0.000 0.271 216 V C 0.270 176.255 176.094 -0.181 0.000 1.030 216 V CA -0.570 61.594 62.300 -0.227 0.000 0.844 216 V CB 0.645 32.350 31.823 -0.197 0.000 1.015 216 V HN 0.767 nan 8.190 nan 0.000 0.460 217 E N 0.000 120.116 120.200 -0.141 0.000 2.725 217 E HA 0.000 4.343 4.350 -0.012 0.000 0.291 217 E CA 0.000 56.346 56.400 -0.090 0.000 0.976 217 E CB 0.000 29.670 29.700 -0.050 0.000 0.812 217 E HN 0.000 nan 8.360 nan 0.000 0.440