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 1e2d_1_A DATA FIRST_RESID 4 DATA SEQUENCE RRGALIVLEG VDRAGKSTQS RKLVEALCAA GHRAELLRFP ERSTEIGKLL DATA SEQUENCE SSYLQKKSDV EDHSVHLLFS ANRWEQVPLI KEKLSQGVTL VVDRYAFSGV DATA SEQUENCE AFTGAKENFS LDWCKQPDVG LPKPDLVLFL QLQLADAAKR GAFGHERYEN DATA SEQUENCE GAFQERALRC FHQLMKDTTL NWKMVDASKS IEAVHEDIRV LSEDAIATAT DATA SEQUENCE EKPLGELWK 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.304 176.300 0.006 0.000 0.893 4 R CA 0.000 56.104 56.100 0.007 0.000 0.921 4 R CB 0.000 30.306 30.300 0.011 0.000 0.687 5 R N 0.837 121.337 120.500 0.001 0.000 2.738 5 R HA 0.457 4.797 4.340 -0.001 0.000 0.268 5 R C 0.353 176.649 176.300 -0.008 0.000 1.062 5 R CA -0.028 56.070 56.100 -0.004 0.000 1.158 5 R CB 0.481 30.776 30.300 -0.009 0.000 1.046 5 R HN 0.438 nan 8.270 nan 0.000 0.493 6 G N -0.069 108.724 108.800 -0.013 0.000 2.599 6 G HA2 0.448 4.408 3.960 -0.001 0.000 0.264 6 G HA3 0.448 4.408 3.960 -0.001 0.000 0.264 6 G C -0.782 174.091 174.900 -0.044 0.000 1.200 6 G CA -0.515 44.570 45.100 -0.024 0.000 0.896 6 G HN 0.833 nan 8.290 nan 0.000 0.536 7 A N -0.580 122.201 122.820 -0.065 0.000 2.282 7 A HA 0.647 4.967 4.320 -0.001 0.000 0.319 7 A C -0.698 176.828 177.584 -0.097 0.000 1.121 7 A CA -0.532 51.456 52.037 -0.081 0.000 0.836 7 A CB 1.410 20.354 19.000 -0.094 0.000 1.146 7 A HN 0.972 nan 8.150 nan 0.000 0.494 8 L N 2.334 123.488 121.223 -0.115 0.000 2.294 8 L HA 0.635 4.974 4.340 -0.001 0.000 0.283 8 L C -1.099 175.666 176.870 -0.175 0.000 1.015 8 L CA 0.028 54.775 54.840 -0.155 0.000 0.831 8 L CB 0.336 42.285 42.059 -0.183 0.000 1.217 8 L HN 0.529 nan 8.230 nan 0.000 0.420 9 I N 5.640 126.112 120.570 -0.164 0.000 2.389 9 I HA 0.455 4.624 4.170 -0.001 0.000 0.288 9 I C -0.707 175.321 176.117 -0.148 0.000 0.999 9 I CA -0.782 60.429 61.300 -0.147 0.000 1.129 9 I CB 1.960 39.891 38.000 -0.115 0.000 1.288 9 I HN 0.238 nan 8.210 nan 0.000 0.444 10 V N 7.219 127.045 119.914 -0.147 0.000 2.581 10 V HA 0.460 4.580 4.120 -0.001 0.000 0.303 10 V C -0.360 175.713 176.094 -0.035 0.000 1.041 10 V CA -0.651 61.597 62.300 -0.086 0.000 0.907 10 V CB 2.162 33.955 31.823 -0.050 0.000 0.994 10 V HN 0.384 nan 8.190 nan 0.000 0.442 11 L N 4.810 126.042 121.223 0.016 0.000 2.313 11 L HA 0.637 4.977 4.340 -0.001 0.000 0.283 11 L C 0.076 176.988 176.870 0.069 0.000 1.013 11 L CA 0.144 54.993 54.840 0.014 0.000 0.816 11 L CB 1.497 43.551 42.059 -0.008 0.000 1.236 11 L HN 0.566 nan 8.230 nan 0.000 0.419 12 E N 1.424 121.653 120.200 0.048 0.000 2.378 12 E HA 0.918 5.268 4.350 -0.001 0.000 0.265 12 E C -0.470 175.889 176.600 -0.401 0.000 0.932 12 E CA -0.797 55.625 56.400 0.037 0.000 0.795 12 E CB 2.551 32.458 29.700 0.345 0.000 1.296 12 E HN 0.633 nan 8.360 nan 0.000 0.438 13 G N -0.688 107.663 108.800 -0.749 0.000 2.321 13 G HA2 0.289 4.249 3.960 -0.001 0.000 0.298 13 G HA3 0.289 4.249 3.960 -0.001 0.000 0.298 13 G C -0.621 173.890 174.900 -0.648 0.000 1.385 13 G CA -0.303 44.056 45.100 -1.235 0.000 0.856 13 G HN 0.417 nan 8.290 nan 0.000 0.584 14 V N -1.273 118.351 119.914 -0.482 0.000 3.133 14 V HA 0.608 4.727 4.120 -0.001 0.000 0.305 14 V C 0.666 176.759 176.094 -0.001 0.000 1.084 14 V CA -0.194 62.053 62.300 -0.089 0.000 1.089 14 V CB 1.325 33.150 31.823 0.002 0.000 1.073 14 V HN 0.825 nan 8.190 nan 0.000 0.477 15 D N 1.300 121.776 120.400 0.126 0.000 2.533 15 D HA 0.126 4.765 4.640 -0.001 0.000 0.236 15 D C 1.094 177.428 176.300 0.057 0.000 1.137 15 D CA 1.049 55.135 54.000 0.144 0.000 0.867 15 D CB 0.034 40.983 40.800 0.250 0.000 1.170 15 D HN 0.749 nan 8.370 nan 0.000 0.474 16 R N 1.514 122.036 120.500 0.037 0.000 3.994 16 R HA -0.274 4.066 4.340 -0.001 0.000 0.403 16 R C 1.233 177.521 176.300 -0.020 0.000 1.126 16 R CA 0.797 56.898 56.100 0.002 0.000 1.143 16 R CB -1.989 28.301 30.300 -0.017 0.000 1.695 16 R HN 0.433 nan 8.270 nan 0.000 0.555 17 A N 0.440 123.237 122.820 -0.039 0.000 2.067 17 A HA 0.237 4.557 4.320 -0.001 0.000 0.219 17 A C 1.645 179.194 177.584 -0.058 0.000 1.158 17 A CA 1.796 53.793 52.037 -0.067 0.000 0.661 17 A CB 0.016 18.934 19.000 -0.137 0.000 0.801 17 A HN 1.020 nan 8.150 nan 0.000 0.452 18 G N -1.306 107.466 108.800 -0.046 0.000 2.157 18 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.118 18 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.118 18 G C 0.615 175.495 174.900 -0.034 0.000 1.032 18 G CA 0.420 45.500 45.100 -0.033 0.000 0.697 18 G HN 0.399 nan 8.290 nan 0.000 0.495 19 K N 0.418 120.794 120.400 -0.040 0.000 2.032 19 K HA -0.079 4.240 4.320 -0.001 0.000 0.209 19 K C 2.577 179.170 176.600 -0.012 0.000 1.048 19 K CA 1.885 58.154 56.287 -0.030 0.000 0.927 19 K CB -0.182 32.308 32.500 -0.017 0.000 0.712 19 K HN 0.326 nan 8.250 nan 0.000 0.441 20 S N 0.203 115.899 115.700 -0.007 0.000 2.371 20 S HA -0.085 4.385 4.470 -0.001 0.000 0.224 20 S C 2.033 176.624 174.600 -0.015 0.000 1.029 20 S CA 1.407 59.603 58.200 -0.007 0.000 0.978 20 S CB -0.224 62.975 63.200 -0.002 0.000 0.833 20 S HN 0.320 nan 8.310 nan 0.000 0.466 21 T N 2.545 117.089 114.554 -0.017 0.000 2.674 21 T HA -0.098 4.252 4.350 -0.001 0.000 0.265 21 T C 1.945 176.630 174.700 -0.026 0.000 1.039 21 T CA 1.112 63.197 62.100 -0.025 0.000 1.150 21 T CB -0.280 68.574 68.868 -0.024 0.000 0.864 21 T HN 0.309 nan 8.240 nan 0.000 0.427 22 Q N 1.062 120.856 119.800 -0.010 0.000 2.172 22 Q HA -0.036 4.304 4.340 -0.001 0.000 0.200 22 Q C 2.770 178.783 176.000 0.021 0.000 0.964 22 Q CA 1.481 57.295 55.803 0.018 0.000 0.855 22 Q CB -0.605 28.149 28.738 0.028 0.000 0.918 22 Q HN 0.702 nan 8.270 nan 0.000 0.444 23 S N 0.592 116.292 115.700 -0.001 0.000 2.383 23 S HA -0.087 4.383 4.470 -0.001 0.000 0.227 23 S C 1.963 176.556 174.600 -0.011 0.000 1.026 23 S CA 0.523 58.720 58.200 -0.005 0.000 0.981 23 S CB -0.180 63.012 63.200 -0.013 0.000 0.818 23 S HN 0.256 nan 8.310 nan 0.000 0.472 24 R N 1.442 121.929 120.500 -0.022 0.000 2.073 24 R HA 0.053 4.392 4.340 -0.001 0.000 0.234 24 R C 2.562 178.836 176.300 -0.044 0.000 1.134 24 R CA 1.607 57.687 56.100 -0.033 0.000 0.952 24 R CB -0.281 29.995 30.300 -0.040 0.000 0.850 24 R HN 0.467 nan 8.270 nan 0.000 0.433 25 K N 0.405 120.762 120.400 -0.072 0.000 2.148 25 K HA -0.123 4.196 4.320 -0.001 0.000 0.204 25 K C 2.026 178.607 176.600 -0.032 0.000 1.050 25 K CA 0.767 56.954 56.287 -0.165 0.000 0.942 25 K CB -0.147 32.122 32.500 -0.385 0.000 0.724 25 K HN 0.031 nan 8.250 nan 0.000 0.446 26 L N 0.889 122.161 121.223 0.082 0.000 2.056 26 L HA -0.135 4.204 4.340 -0.001 0.000 0.207 26 L C 1.943 178.859 176.870 0.076 0.000 1.078 26 L CA 1.490 56.424 54.840 0.155 0.000 0.749 26 L CB -0.305 41.800 42.059 0.077 0.000 0.901 26 L HN -0.132 nan 8.230 nan 0.000 0.433 27 V N 0.130 120.060 119.914 0.026 0.000 2.407 27 V HA -0.287 3.833 4.120 -0.001 0.000 0.248 27 V C 2.603 178.709 176.094 0.021 0.000 1.055 27 V CA 1.943 64.248 62.300 0.010 0.000 1.049 27 V CB -0.764 31.053 31.823 -0.010 0.000 0.662 27 V HN 0.655 nan 8.190 nan 0.000 0.455 28 E N 0.634 120.841 120.200 0.011 0.000 2.077 28 E HA -0.226 4.124 4.350 -0.001 0.000 0.193 28 E C 2.181 178.804 176.600 0.039 0.000 0.989 28 E CA 1.492 57.896 56.400 0.007 0.000 0.800 28 E CB -0.213 29.470 29.700 -0.028 0.000 0.746 28 E HN 0.550 nan 8.360 nan 0.000 0.452 29 A N 1.074 123.942 122.820 0.081 0.000 1.929 29 A HA -0.063 4.257 4.320 -0.001 0.000 0.216 29 A C 2.226 179.882 177.584 0.120 0.000 1.176 29 A CA 0.827 52.943 52.037 0.132 0.000 0.628 29 A CB -0.505 18.665 19.000 0.282 0.000 0.816 29 A HN 0.316 nan 8.150 nan 0.000 0.444 30 L N -0.905 120.384 121.223 0.110 0.000 2.093 30 L HA -0.217 4.122 4.340 -0.001 0.000 0.208 30 L C 2.601 179.574 176.870 0.171 0.000 1.085 30 L CA 1.089 56.021 54.840 0.153 0.000 0.755 30 L CB -0.572 41.509 42.059 0.036 0.000 0.904 30 L HN 0.472 nan 8.230 nan 0.000 0.435 31 C N -0.343 119.013 119.300 0.094 0.000 2.435 31 C HA -0.053 4.407 4.460 -0.001 0.000 0.279 31 C C 3.005 178.022 174.990 0.045 0.000 1.321 31 C CA 0.642 59.700 59.018 0.067 0.000 1.752 31 C CB -0.921 26.841 27.740 0.037 0.000 1.959 31 C HN 0.588 nan 8.230 nan 0.000 0.500 32 A N -0.065 122.783 122.820 0.046 0.000 2.119 32 A HA 0.312 4.632 4.320 -0.001 0.000 0.217 32 A C 1.916 179.512 177.584 0.020 0.000 1.153 32 A CA 1.455 53.509 52.037 0.028 0.000 0.692 32 A CB -0.349 18.669 19.000 0.031 0.000 0.799 32 A HN 0.564 nan 8.150 nan 0.000 0.458 33 A N -1.597 121.245 122.820 0.037 0.000 2.507 33 A HA 0.474 4.793 4.320 -0.001 0.000 0.270 33 A C 1.516 179.030 177.584 -0.117 0.000 1.318 33 A CA 0.829 52.862 52.037 -0.006 0.000 0.924 33 A CB -0.997 18.034 19.000 0.052 0.000 1.061 33 A HN 1.706 nan 8.150 nan 0.000 0.516 34 G N -0.786 107.963 108.800 -0.084 0.000 2.176 34 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.253 34 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.253 34 G C 0.220 175.029 174.900 -0.152 0.000 0.979 34 G CA 0.334 45.357 45.100 -0.128 0.000 0.641 34 G HN 0.674 nan 8.290 nan 0.000 0.530 35 H N 0.228 119.296 119.070 -0.005 0.000 2.547 35 H HA 0.464 5.020 4.556 -0.000 0.000 0.362 35 H C 0.706 176.030 175.328 -0.008 0.000 1.181 35 H CA -0.059 55.985 56.048 -0.007 0.000 1.376 35 H CB 0.643 30.400 29.762 -0.009 0.000 1.488 35 H HN 0.222 nan 8.280 nan 0.000 0.583 36 R N 0.769 121.350 120.500 0.136 0.000 2.207 36 R HA 0.570 4.910 4.340 -0.001 0.000 0.334 36 R C -0.776 175.556 176.300 0.052 0.000 1.013 36 R CA -0.441 55.698 56.100 0.065 0.000 0.858 36 R CB 1.039 31.363 30.300 0.038 0.000 1.094 36 R HN 0.609 nan 8.270 nan 0.000 0.457 37 A N 3.154 125.994 122.820 0.033 0.000 2.486 37 A HA 0.533 4.853 4.320 -0.001 0.000 0.300 37 A C -1.119 176.461 177.584 -0.006 0.000 1.048 37 A CA -0.797 51.242 52.037 0.003 0.000 0.696 37 A CB 1.653 20.652 19.000 -0.002 0.000 1.278 37 A HN 0.681 nan 8.150 nan 0.000 0.405 38 E N 0.324 120.511 120.200 -0.021 0.000 2.367 38 E HA 0.501 4.851 4.350 -0.001 0.000 0.273 38 E C -1.645 174.932 176.600 -0.039 0.000 0.903 38 E CA -0.945 55.440 56.400 -0.026 0.000 0.764 38 E CB 2.661 32.347 29.700 -0.025 0.000 1.252 38 E HN 0.494 nan 8.360 nan 0.000 0.446 39 L N 2.684 123.881 121.223 -0.043 0.000 2.307 39 L HA 0.509 4.849 4.340 -0.001 0.000 0.282 39 L C -1.488 175.332 176.870 -0.082 0.000 1.051 39 L CA -0.079 54.727 54.840 -0.056 0.000 0.804 39 L CB 0.601 42.631 42.059 -0.049 0.000 1.197 39 L HN 0.476 nan 8.230 nan 0.000 0.431 40 L N 4.981 126.140 121.223 -0.106 0.000 2.327 40 L HA 0.759 5.098 4.340 -0.001 0.000 0.258 40 L C -0.771 175.963 176.870 -0.228 0.000 1.024 40 L CA -1.041 53.684 54.840 -0.191 0.000 0.825 40 L CB 2.083 44.023 42.059 -0.199 0.000 1.386 40 L HN 0.663 nan 8.230 nan 0.000 0.417 41 R N 0.762 121.019 120.500 -0.406 0.000 2.739 41 R HA 0.592 4.932 4.340 -0.001 0.000 0.271 41 R C -2.336 173.585 176.300 -0.631 0.000 1.010 41 R CA -0.575 55.337 56.100 -0.313 0.000 0.897 41 R CB 1.597 31.814 30.300 -0.139 0.000 1.236 41 R HN 0.337 nan 8.270 nan 0.000 0.466 42 F N 1.535 121.536 119.950 0.086 0.000 2.556 42 F HA 0.539 5.066 4.527 -0.000 0.000 0.314 42 F C -1.963 173.907 175.800 0.117 0.000 1.106 42 F CA -2.076 55.989 58.000 0.107 0.000 0.911 42 F CB 2.342 41.409 39.000 0.112 0.000 1.190 42 F HN 0.360 nan 8.300 nan 0.000 0.448 43 P HA 0.073 nan 4.420 nan 0.000 0.272 43 P C -0.840 176.547 177.300 0.145 0.000 1.223 43 P CA -0.243 63.084 63.100 0.378 0.000 0.784 43 P CB 1.177 33.105 31.700 0.380 0.000 0.923 44 E N 1.770 122.040 120.200 0.118 0.000 1.993 44 E HA 0.125 4.475 4.350 -0.001 0.000 0.271 44 E C 0.562 177.180 176.600 0.029 0.000 1.008 44 E CA -0.198 56.185 56.400 -0.029 0.000 0.814 44 E CB -0.017 29.637 29.700 -0.076 0.000 1.098 44 E HN 0.186 nan 8.360 nan 0.000 0.407 45 R N 2.087 122.596 120.500 0.015 0.000 2.313 45 R HA 0.010 4.350 4.340 -0.001 0.000 0.199 45 R C 1.350 177.656 176.300 0.010 0.000 0.958 45 R CA 0.846 56.958 56.100 0.020 0.000 1.047 45 R CB 0.106 30.420 30.300 0.024 0.000 0.955 45 R HN 0.491 nan 8.270 nan 0.000 0.481 46 S N -0.246 115.456 115.700 0.003 0.000 2.527 46 S HA -0.059 4.410 4.470 -0.001 0.000 0.222 46 S C 1.219 175.824 174.600 0.008 0.000 0.985 46 S CA 0.267 58.468 58.200 0.002 0.000 0.921 46 S CB -0.150 63.046 63.200 -0.006 0.000 0.772 46 S HN 0.279 nan 8.310 nan 0.000 0.529 47 T N -0.501 114.062 114.554 0.015 0.000 2.862 47 T HA 0.439 4.789 4.350 -0.001 0.000 0.276 47 T C 0.759 175.466 174.700 0.012 0.000 0.974 47 T CA -0.640 61.471 62.100 0.019 0.000 0.966 47 T CB 0.857 69.746 68.868 0.034 0.000 1.072 47 T HN 0.172 nan 8.240 nan 0.000 0.538 48 E N -0.062 120.145 120.200 0.011 0.000 2.058 48 E HA -0.097 4.252 4.350 -0.001 0.000 0.194 48 E C 1.986 178.584 176.600 -0.004 0.000 0.997 48 E CA 1.319 57.721 56.400 0.004 0.000 0.801 48 E CB -0.377 29.327 29.700 0.006 0.000 0.746 48 E HN 0.599 nan 8.360 nan 0.000 0.450 49 I N 0.733 121.301 120.570 -0.003 0.000 2.252 49 I HA -0.170 3.999 4.170 -0.001 0.000 0.245 49 I C 2.520 178.612 176.117 -0.042 0.000 1.102 49 I CA 1.082 62.367 61.300 -0.024 0.000 1.385 49 I CB -0.476 37.518 38.000 -0.010 0.000 1.064 49 I HN 0.183 nan 8.210 nan 0.000 0.414 50 G N 0.849 109.642 108.800 -0.011 0.000 2.422 50 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.218 50 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.218 50 G C 1.723 176.614 174.900 -0.014 0.000 1.146 50 G CA 0.621 45.718 45.100 -0.006 0.000 0.769 50 G HN 0.327 nan 8.290 nan 0.000 0.547 51 K N -0.157 120.237 120.400 -0.009 0.000 2.097 51 K HA 0.137 4.457 4.320 -0.001 0.000 0.205 51 K C 2.445 179.039 176.600 -0.010 0.000 1.050 51 K CA 0.518 56.803 56.287 -0.004 0.000 0.938 51 K CB -0.221 32.279 32.500 0.000 0.000 0.718 51 K HN 0.263 nan 8.250 nan 0.000 0.442 52 L N 0.721 121.927 121.223 -0.028 0.000 2.017 52 L HA -0.192 4.147 4.340 -0.001 0.000 0.208 52 L C 2.278 179.119 176.870 -0.048 0.000 1.073 52 L CA 1.174 55.993 54.840 -0.035 0.000 0.745 52 L CB -0.502 41.522 42.059 -0.059 0.000 0.894 52 L HN 0.173 nan 8.230 nan 0.000 0.432 53 L N -1.048 120.103 121.223 -0.120 0.000 2.083 53 L HA -0.201 4.138 4.340 -0.001 0.000 0.209 53 L C 2.857 179.730 176.870 0.006 0.000 1.083 53 L CA 1.173 55.904 54.840 -0.182 0.000 0.752 53 L CB -0.502 41.328 42.059 -0.383 0.000 0.899 53 L HN 0.230 nan 8.230 nan 0.000 0.433 54 S N -0.857 114.850 115.700 0.011 0.000 2.368 54 S HA -0.226 4.244 4.470 -0.001 0.000 0.225 54 S C 2.323 176.944 174.600 0.034 0.000 1.030 54 S CA 1.741 59.963 58.200 0.037 0.000 0.999 54 S CB -0.191 63.025 63.200 0.027 0.000 0.844 54 S HN 0.454 nan 8.310 nan 0.000 0.459 55 S N -0.402 115.320 115.700 0.036 0.000 2.370 55 S HA -0.187 4.283 4.470 -0.001 0.000 0.226 55 S C 1.742 176.369 174.600 0.044 0.000 1.033 55 S CA 1.647 59.868 58.200 0.034 0.000 1.011 55 S CB -0.852 62.369 63.200 0.035 0.000 0.852 55 S HN 0.737 nan 8.310 nan 0.000 0.457 56 Y N 1.926 122.193 120.300 -0.056 0.000 2.097 56 Y HA -0.087 4.463 4.550 -0.001 0.000 0.282 56 Y C 1.952 177.797 175.900 -0.092 0.000 1.152 56 Y CA 1.971 60.032 58.100 -0.066 0.000 1.136 56 Y CB -0.627 37.792 38.460 -0.068 0.000 0.975 56 Y HN 0.283 nan 8.280 nan 0.000 0.498 57 L N -0.031 121.117 121.223 -0.125 0.000 2.191 57 L HA -0.225 4.115 4.340 -0.001 0.000 0.212 57 L C 2.228 178.922 176.870 -0.293 0.000 1.103 57 L CA 1.411 56.088 54.840 -0.271 0.000 0.769 57 L CB -0.475 41.575 42.059 -0.015 0.000 0.908 57 L HN 0.324 nan 8.230 nan 0.000 0.438 58 Q N -0.024 119.670 119.800 -0.176 0.000 2.444 58 Q HA -0.026 4.314 4.340 -0.001 0.000 0.206 58 Q C 0.129 176.056 176.000 -0.121 0.000 0.948 58 Q CA 0.011 55.735 55.803 -0.131 0.000 0.946 58 Q CB 0.367 29.099 28.738 -0.010 0.000 1.027 58 Q HN 0.267 nan 8.270 nan 0.000 0.513 59 K N -0.718 119.565 120.400 -0.196 0.000 3.230 59 K HA -0.237 4.083 4.320 -0.001 0.000 0.285 59 K C 0.232 176.791 176.600 -0.068 0.000 1.196 59 K CA 0.745 56.930 56.287 -0.171 0.000 0.838 59 K CB -1.151 31.255 32.500 -0.157 0.000 1.262 59 K HN 0.200 nan 8.250 nan 0.000 0.492 60 K N 0.840 121.219 120.400 -0.036 0.000 2.418 60 K HA -0.010 4.310 4.320 -0.001 0.000 0.195 60 K C 0.717 177.323 176.600 0.010 0.000 1.035 60 K CA 0.966 57.252 56.287 -0.002 0.000 1.003 60 K CB 0.296 32.803 32.500 0.010 0.000 0.793 60 K HN 0.441 nan 8.250 nan 0.000 0.494 61 S N -0.199 115.512 115.700 0.018 0.000 2.570 61 S HA 0.339 4.809 4.470 -0.001 0.000 0.270 61 S C -1.699 172.962 174.600 0.101 0.000 1.149 61 S CA -1.248 56.985 58.200 0.055 0.000 0.837 61 S CB 2.161 65.403 63.200 0.070 0.000 1.124 61 S HN -0.110 nan 8.310 nan 0.000 0.465 62 D N 0.776 121.248 120.400 0.119 0.000 2.185 62 D HA 0.663 5.303 4.640 -0.001 0.000 0.247 62 D C -0.813 175.600 176.300 0.189 0.000 1.027 62 D CA -0.310 53.801 54.000 0.186 0.000 0.861 62 D CB 2.088 42.955 40.800 0.111 0.000 1.202 62 D HN 0.439 nan 8.370 nan 0.000 0.453 63 V N 1.224 121.274 119.914 0.226 0.000 2.709 63 V HA 0.130 4.250 4.120 -0.001 0.000 0.308 63 V C 0.274 176.396 176.094 0.046 0.000 1.062 63 V CA -0.983 61.334 62.300 0.030 0.000 0.901 63 V CB 2.352 34.051 31.823 -0.205 0.000 1.003 63 V HN 0.437 nan 8.190 nan 0.000 0.425 64 E N 2.531 122.772 120.200 0.068 0.000 2.452 64 E HA -0.050 4.300 4.350 -0.001 0.000 0.261 64 E C 0.432 177.118 176.600 0.143 0.000 0.987 64 E CA 0.140 56.615 56.400 0.126 0.000 0.926 64 E CB 0.988 30.770 29.700 0.137 0.000 0.934 64 E HN 0.669 nan 8.360 nan 0.000 0.452 65 D N 3.576 124.087 120.400 0.184 0.000 2.158 65 D HA -0.190 4.449 4.640 -0.001 0.000 0.197 65 D C 1.455 177.841 176.300 0.143 0.000 0.995 65 D CA 1.492 55.565 54.000 0.122 0.000 0.846 65 D CB -0.067 40.802 40.800 0.116 0.000 0.941 65 D HN 0.578 nan 8.370 nan 0.000 0.456 66 H N -0.195 119.075 119.070 0.333 0.000 2.333 66 H HA -0.005 4.551 4.556 -0.001 0.000 0.302 66 H C 2.252 177.813 175.328 0.388 0.000 1.075 66 H CA 1.369 57.673 56.048 0.426 0.000 1.348 66 H CB -0.422 29.503 29.762 0.271 0.000 1.393 66 H HN -0.038 nan 8.280 nan 0.000 0.509 67 S N -0.064 115.850 115.700 0.355 0.000 2.365 67 S HA -0.189 4.281 4.470 -0.001 0.000 0.225 67 S C 2.354 177.023 174.600 0.116 0.000 1.039 67 S CA 1.361 59.682 58.200 0.201 0.000 1.033 67 S CB -0.668 62.600 63.200 0.113 0.000 0.887 67 S HN 0.274 nan 8.310 nan 0.000 0.447 68 V N 0.991 120.927 119.914 0.036 0.000 2.548 68 V HA -0.082 4.038 4.120 -0.001 0.000 0.249 68 V C 2.221 178.399 176.094 0.140 0.000 1.055 68 V CA 2.540 64.772 62.300 -0.114 0.000 1.065 68 V CB -0.738 30.799 31.823 -0.475 0.000 0.681 68 V HN 0.776 nan 8.190 nan 0.000 0.462 69 H N -0.199 118.994 119.070 0.205 0.000 2.353 69 H HA -0.117 4.439 4.556 -0.000 0.000 0.300 69 H C 1.990 177.471 175.328 0.255 0.000 1.090 69 H CA 2.412 58.636 56.048 0.295 0.000 1.327 69 H CB -0.171 29.779 29.762 0.313 0.000 1.383 69 H HN 0.420 nan 8.280 nan 0.000 0.508 70 L N -0.319 121.048 121.223 0.241 0.000 2.093 70 L HA -0.132 4.208 4.340 -0.001 0.000 0.208 70 L C 2.447 179.339 176.870 0.037 0.000 1.085 70 L CA 0.723 55.631 54.840 0.114 0.000 0.755 70 L CB -0.335 41.836 42.059 0.186 0.000 0.904 70 L HN 0.322 nan 8.230 nan 0.000 0.435 71 L N -1.395 119.832 121.223 0.006 0.000 2.046 71 L HA -0.218 4.122 4.340 -0.001 0.000 0.208 71 L C 2.553 179.369 176.870 -0.089 0.000 1.077 71 L CA 1.274 56.069 54.840 -0.075 0.000 0.747 71 L CB -0.502 41.447 42.059 -0.183 0.000 0.896 71 L HN 0.122 nan 8.230 nan 0.000 0.432 72 F N -0.327 119.582 119.950 -0.068 0.000 2.161 72 F HA -0.260 4.266 4.527 -0.001 0.000 0.300 72 F C 2.984 178.693 175.800 -0.152 0.000 1.089 72 F CA 1.777 59.725 58.000 -0.086 0.000 1.282 72 F CB -0.672 38.261 39.000 -0.111 0.000 1.010 72 F HN 0.024 nan 8.300 nan 0.000 0.485 73 S N -0.366 115.330 115.700 -0.006 0.000 2.371 73 S HA -0.110 4.360 4.470 -0.001 0.000 0.224 73 S C 2.336 176.984 174.600 0.080 0.000 1.029 73 S CA 1.002 59.165 58.200 -0.061 0.000 0.978 73 S CB -0.562 62.607 63.200 -0.052 0.000 0.833 73 S HN 0.278 nan 8.310 nan 0.000 0.466 74 A N 2.130 125.021 122.820 0.118 0.000 1.940 74 A HA -0.152 4.167 4.320 -0.001 0.000 0.219 74 A C 2.072 179.733 177.584 0.128 0.000 1.176 74 A CA 1.770 53.901 52.037 0.157 0.000 0.631 74 A CB -1.093 17.950 19.000 0.073 0.000 0.814 74 A HN 0.775 nan 8.150 nan 0.000 0.446 75 N N -0.594 118.152 118.700 0.076 0.000 2.309 75 N HA -0.143 4.597 4.740 -0.001 0.000 0.182 75 N C 1.920 177.512 175.510 0.137 0.000 1.018 75 N CA 0.962 54.085 53.050 0.121 0.000 0.876 75 N CB -0.089 38.477 38.487 0.132 0.000 0.972 75 N HN 0.541 nan 8.380 nan 0.000 0.434 76 R N -0.594 119.828 120.500 -0.130 0.000 2.062 76 R HA -0.062 4.278 4.340 -0.001 0.000 0.226 76 R C 2.009 178.161 176.300 -0.246 0.000 1.125 76 R CA 1.403 57.202 56.100 -0.501 0.000 0.966 76 R CB -0.349 29.355 30.300 -0.993 0.000 0.861 76 R HN 0.299 nan 8.270 nan 0.000 0.433 77 W N 2.058 123.281 121.300 -0.128 0.000 2.342 77 W HA -0.219 4.441 4.660 -0.001 0.000 0.297 77 W C 2.209 178.724 176.519 -0.007 0.000 1.213 77 W CA 1.521 58.824 57.345 -0.070 0.000 1.251 77 W CB -0.079 29.337 29.460 -0.073 0.000 1.136 77 W HN 0.310 nan 8.180 nan 0.000 0.526 78 E N -0.502 119.838 120.200 0.232 0.000 2.268 78 E HA -0.215 4.135 4.350 -0.001 0.000 0.195 78 E C 1.561 178.253 176.600 0.153 0.000 0.995 78 E CA 0.948 57.450 56.400 0.170 0.000 0.836 78 E CB -0.367 29.411 29.700 0.131 0.000 0.763 78 E HN 0.244 nan 8.360 nan 0.000 0.491 79 Q N 0.512 120.417 119.800 0.175 0.000 2.360 79 Q HA 0.113 4.452 4.340 -0.001 0.000 0.202 79 Q C 2.097 178.177 176.000 0.134 0.000 0.915 79 Q CA 0.135 56.045 55.803 0.177 0.000 0.943 79 Q CB 0.746 29.674 28.738 0.316 0.000 1.064 79 Q HN 0.233 nan 8.270 nan 0.000 0.511 80 V N 1.726 121.706 119.914 0.110 0.000 2.343 80 V HA -0.192 3.928 4.120 -0.001 0.000 0.247 80 V C -0.726 175.420 176.094 0.087 0.000 1.051 80 V CA 1.905 64.251 62.300 0.077 0.000 1.036 80 V CB -1.437 30.438 31.823 0.087 0.000 0.654 80 V HN 0.223 nan 8.190 nan 0.000 0.451 81 P HA -0.168 nan 4.420 nan 0.000 0.215 81 P C 1.914 179.248 177.300 0.055 0.000 1.153 81 P CA 1.279 64.423 63.100 0.073 0.000 0.853 81 P CB -0.072 31.670 31.700 0.071 0.000 0.788 82 L N -0.953 120.305 121.223 0.058 0.000 2.056 82 L HA -0.112 4.228 4.340 -0.001 0.000 0.207 82 L C 2.229 179.121 176.870 0.036 0.000 1.078 82 L CA 1.700 56.566 54.840 0.043 0.000 0.749 82 L CB -1.121 40.966 42.059 0.046 0.000 0.901 82 L HN -0.157 nan 8.230 nan 0.000 0.433 83 I N -0.340 120.258 120.570 0.047 0.000 2.163 83 I HA -0.345 3.824 4.170 -0.001 0.000 0.243 83 I C 2.441 178.565 176.117 0.012 0.000 1.085 83 I CA 1.686 63.003 61.300 0.029 0.000 1.347 83 I CB -0.367 37.656 38.000 0.038 0.000 1.044 83 I HN 0.259 nan 8.210 nan 0.000 0.408 84 K N 0.185 120.597 120.400 0.019 0.000 2.147 84 K HA -0.229 4.091 4.320 -0.001 0.000 0.205 84 K C 2.041 178.649 176.600 0.013 0.000 1.049 84 K CA 1.329 57.624 56.287 0.014 0.000 0.936 84 K CB -0.158 32.358 32.500 0.026 0.000 0.722 84 K HN 0.356 nan 8.250 nan 0.000 0.446 85 E N 1.247 121.457 120.200 0.018 0.000 2.047 85 E HA -0.183 4.167 4.350 -0.001 0.000 0.191 85 E C 1.729 178.334 176.600 0.008 0.000 0.987 85 E CA 1.102 57.511 56.400 0.014 0.000 0.799 85 E CB 0.283 29.994 29.700 0.018 0.000 0.752 85 E HN 0.067 nan 8.360 nan 0.000 0.449 86 K N 0.505 120.909 120.400 0.006 0.000 2.002 86 K HA -0.147 4.172 4.320 -0.001 0.000 0.209 86 K C 2.376 178.973 176.600 -0.005 0.000 1.048 86 K CA 1.003 57.289 56.287 -0.000 0.000 0.930 86 K CB -0.529 31.969 32.500 -0.004 0.000 0.714 86 K HN 0.274 nan 8.250 nan 0.000 0.438 87 L N 1.587 122.804 121.223 -0.010 0.000 2.042 87 L HA -0.214 4.126 4.340 -0.001 0.000 0.210 87 L C 2.676 179.542 176.870 -0.008 0.000 1.076 87 L CA 1.761 56.591 54.840 -0.016 0.000 0.749 87 L CB -0.817 41.227 42.059 -0.025 0.000 0.893 87 L HN 0.255 nan 8.230 nan 0.000 0.432 88 S N -0.877 114.821 115.700 -0.003 0.000 2.442 88 S HA -0.220 4.250 4.470 -0.001 0.000 0.236 88 S C 1.742 176.343 174.600 0.002 0.000 1.007 88 S CA 0.880 59.081 58.200 0.001 0.000 0.965 88 S CB -0.302 62.901 63.200 0.005 0.000 0.773 88 S HN 0.515 nan 8.310 nan 0.000 0.504 89 Q N 0.482 120.284 119.800 0.003 0.000 2.403 89 Q HA 0.315 4.655 4.340 -0.001 0.000 0.203 89 Q C 1.202 177.206 176.000 0.005 0.000 0.932 89 Q CA 0.308 56.114 55.803 0.004 0.000 0.945 89 Q CB 0.102 28.842 28.738 0.004 0.000 1.045 89 Q HN 0.804 nan 8.270 nan 0.000 0.511 90 G N 0.169 108.971 108.800 0.004 0.000 2.131 90 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.223 90 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.223 90 G C -0.093 174.814 174.900 0.012 0.000 0.990 90 G CA -0.202 44.903 45.100 0.009 0.000 0.671 90 G HN 0.182 nan 8.290 nan 0.000 0.521 91 V N 1.631 121.547 119.914 0.002 0.000 2.432 91 V HA 0.532 4.652 4.120 -0.001 0.000 0.275 91 V C 0.959 177.043 176.094 -0.017 0.000 1.043 91 V CA 0.039 62.339 62.300 0.000 0.000 0.925 91 V CB 1.457 33.278 31.823 -0.003 0.000 0.985 91 V HN 0.293 nan 8.190 nan 0.000 0.466 92 T N 7.088 121.627 114.554 -0.025 0.000 2.869 92 T HA 0.516 4.866 4.350 -0.001 0.000 0.295 92 T C -0.184 174.482 174.700 -0.058 0.000 0.987 92 T CA -0.048 62.017 62.100 -0.058 0.000 1.109 92 T CB 0.333 69.142 68.868 -0.097 0.000 0.932 92 T HN 0.354 nan 8.240 nan 0.000 0.518 93 L N 3.508 124.689 121.223 -0.071 0.000 2.313 93 L HA 0.553 4.893 4.340 -0.001 0.000 0.283 93 L C -0.520 176.297 176.870 -0.089 0.000 1.013 93 L CA -1.032 53.765 54.840 -0.071 0.000 0.816 93 L CB 1.749 43.766 42.059 -0.071 0.000 1.236 93 L HN 0.317 nan 8.230 nan 0.000 0.419 94 V N 4.679 124.548 119.914 -0.074 0.000 2.328 94 V HA 0.337 4.456 4.120 -0.001 0.000 0.278 94 V C -0.046 176.010 176.094 -0.064 0.000 1.021 94 V CA -0.519 61.739 62.300 -0.071 0.000 0.838 94 V CB 1.853 33.645 31.823 -0.052 0.000 0.999 94 V HN 0.421 nan 8.190 nan 0.000 0.447 95 V N 3.774 123.649 119.914 -0.065 0.000 2.384 95 V HA 0.366 4.485 4.120 -0.001 0.000 0.287 95 V C -0.154 175.958 176.094 0.031 0.000 1.020 95 V CA -0.664 61.621 62.300 -0.025 0.000 0.850 95 V CB 1.930 33.732 31.823 -0.035 0.000 0.987 95 V HN 0.839 nan 8.190 nan 0.000 0.436 96 D N 6.217 126.637 120.400 0.032 0.000 2.422 96 D HA 0.356 4.995 4.640 -0.001 0.000 0.227 96 D C 0.323 176.709 176.300 0.143 0.000 1.190 96 D CA 0.084 54.119 54.000 0.059 0.000 0.905 96 D CB -0.159 40.648 40.800 0.012 0.000 1.034 96 D HN 0.587 nan 8.370 nan 0.000 0.507 97 R N 0.992 121.616 120.500 0.207 0.000 0.959 97 R HA -0.234 4.106 4.340 -0.001 0.000 0.432 97 R C -1.363 175.215 176.300 0.464 0.000 1.366 97 R CA 0.175 56.461 56.100 0.310 0.000 1.194 97 R CB -0.936 29.515 30.300 0.252 0.000 3.435 97 R HN 0.556 nan 8.270 nan 0.000 0.516 98 Y N -0.341 120.085 120.300 0.209 0.000 3.129 98 Y HA 0.542 5.091 4.550 -0.000 0.000 0.266 98 Y C 0.637 176.415 175.900 -0.205 0.000 2.052 98 Y CA 0.378 58.460 58.100 -0.029 0.000 1.035 98 Y CB 0.014 38.435 38.460 -0.064 0.000 2.140 98 Y HN 0.580 nan 8.280 nan 0.000 0.420 99 A N 0.216 122.521 122.820 -0.859 0.000 2.067 99 A HA -0.049 4.271 4.320 -0.001 0.000 0.219 99 A C 1.627 179.018 177.584 -0.321 0.000 1.158 99 A CA 1.647 53.224 52.037 -0.766 0.000 0.661 99 A CB -1.187 17.116 19.000 -1.162 0.000 0.801 99 A HN 0.525 nan 8.150 nan 0.000 0.452 100 F N 0.155 120.236 119.950 0.218 0.000 2.146 100 F HA -0.087 4.440 4.527 -0.001 0.000 0.298 100 F C 2.738 178.715 175.800 0.295 0.000 1.096 100 F CA 1.333 59.591 58.000 0.429 0.000 1.275 100 F CB -0.858 38.545 39.000 0.673 0.000 1.008 100 F HN 0.102 nan 8.300 nan 0.000 0.480 101 S N 0.169 116.175 115.700 0.511 0.000 2.368 101 S HA -0.097 4.373 4.470 -0.001 0.000 0.224 101 S C 2.520 177.211 174.600 0.151 0.000 1.029 101 S CA 1.122 59.580 58.200 0.431 0.000 0.988 101 S CB -1.059 62.345 63.200 0.340 0.000 0.838 101 S HN 0.495 nan 8.310 nan 0.000 0.462 102 G N 1.395 110.200 108.800 0.007 0.000 2.491 102 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.218 102 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.218 102 G C 1.456 176.424 174.900 0.114 0.000 1.180 102 G CA 1.347 46.402 45.100 -0.075 0.000 0.774 102 G HN 0.437 nan 8.290 nan 0.000 0.562 103 V N 1.426 121.427 119.914 0.145 0.000 2.358 103 V HA -0.057 4.063 4.120 -0.001 0.000 0.246 103 V C 3.307 179.371 176.094 -0.050 0.000 1.047 103 V CA 1.949 64.323 62.300 0.123 0.000 1.035 103 V CB -0.830 31.062 31.823 0.115 0.000 0.658 103 V HN 0.499 nan 8.190 nan 0.000 0.452 104 A N -0.508 122.190 122.820 -0.204 0.000 1.902 104 A HA -0.164 4.156 4.320 -0.001 0.000 0.217 104 A C 2.037 179.360 177.584 -0.435 0.000 1.181 104 A CA 1.744 53.487 52.037 -0.489 0.000 0.623 104 A CB -0.665 17.584 19.000 -1.252 0.000 0.818 104 A HN 0.460 nan 8.150 nan 0.000 0.443 105 F N 0.239 120.011 119.950 -0.297 0.000 2.163 105 F HA -0.074 4.453 4.527 -0.000 0.000 0.297 105 F C 2.727 178.407 175.800 -0.200 0.000 1.094 105 F CA 1.884 59.727 58.000 -0.262 0.000 1.290 105 F CB -0.584 38.235 39.000 -0.302 0.000 1.017 105 F HN 0.123 nan 8.300 nan 0.000 0.483 106 T N -1.026 113.513 114.554 -0.025 0.000 2.942 106 T HA -0.047 4.303 4.350 -0.001 0.000 0.265 106 T C 2.301 176.805 174.700 -0.327 0.000 1.062 106 T CA 1.175 63.132 62.100 -0.237 0.000 1.139 106 T CB -0.790 67.918 68.868 -0.266 0.000 0.883 106 T HN 0.396 nan 8.240 nan 0.000 0.468 107 G N 1.003 109.678 108.800 -0.210 0.000 2.470 107 G HA2 -0.011 3.948 3.960 -0.001 0.000 0.220 107 G HA3 -0.011 3.948 3.960 -0.001 0.000 0.220 107 G C 1.638 176.420 174.900 -0.197 0.000 1.121 107 G CA 0.770 45.779 45.100 -0.152 0.000 0.766 107 G HN 0.564 nan 8.290 nan 0.000 0.553 108 A N -0.124 122.487 122.820 -0.347 0.000 2.119 108 A HA 0.253 4.573 4.320 -0.001 0.000 0.216 108 A C 1.388 178.813 177.584 -0.264 0.000 1.152 108 A CA 0.453 52.192 52.037 -0.497 0.000 0.708 108 A CB 0.009 18.316 19.000 -1.155 0.000 0.805 108 A HN 0.367 nan 8.150 nan 0.000 0.460 109 K N 1.241 121.602 120.400 -0.065 0.000 2.168 109 K HA 0.259 4.578 4.320 -0.001 0.000 0.258 109 K C -0.340 176.361 176.600 0.168 0.000 1.010 109 K CA -0.516 55.848 56.287 0.128 0.000 0.929 109 K CB 0.529 33.086 32.500 0.095 0.000 0.998 109 K HN 0.206 nan 8.250 nan 0.000 0.479 110 E N 2.145 122.448 120.200 0.172 0.000 2.392 110 E HA -0.050 4.300 4.350 -0.001 0.000 0.264 110 E C -0.082 176.587 176.600 0.115 0.000 1.024 110 E CA 0.241 56.708 56.400 0.112 0.000 0.903 110 E CB 0.318 30.062 29.700 0.073 0.000 0.963 110 E HN 0.547 nan 8.360 nan 0.000 0.432 111 N N 1.040 119.743 118.700 0.005 0.000 2.818 111 N HA -0.220 4.520 4.740 -0.001 0.000 0.250 111 N C -1.115 174.189 175.510 -0.343 0.000 1.108 111 N CA 0.773 53.734 53.050 -0.148 0.000 0.745 111 N CB -1.489 36.877 38.487 -0.201 0.000 1.104 111 N HN 0.300 nan 8.380 nan 0.000 0.557 112 F N 1.051 120.921 119.950 -0.133 0.000 2.460 112 F HA 0.318 4.845 4.527 -0.000 0.000 0.341 112 F C 0.883 176.635 175.800 -0.080 0.000 1.130 112 F CA -0.689 57.216 58.000 -0.158 0.000 0.962 112 F CB 1.281 40.172 39.000 -0.181 0.000 1.171 112 F HN -0.035 nan 8.300 nan 0.000 0.436 113 S N 3.088 118.845 115.700 0.096 0.000 2.592 113 S HA 0.232 4.701 4.470 -0.001 0.000 0.271 113 S C 0.950 175.613 174.600 0.104 0.000 1.326 113 S CA -0.725 57.522 58.200 0.078 0.000 1.024 113 S CB 1.211 64.451 63.200 0.067 0.000 0.921 113 S HN 0.616 nan 8.310 nan 0.000 0.527 114 L N 1.520 122.756 121.223 0.022 0.000 2.083 114 L HA -0.017 4.322 4.340 -0.001 0.000 0.209 114 L C 2.229 179.072 176.870 -0.044 0.000 1.083 114 L CA 2.022 56.843 54.840 -0.032 0.000 0.752 114 L CB -1.145 40.863 42.059 -0.084 0.000 0.899 114 L HN 1.017 nan 8.230 nan 0.000 0.433 115 D N -1.856 118.534 120.400 -0.017 0.000 2.092 115 D HA -0.326 4.314 4.640 -0.001 0.000 0.193 115 D C 2.060 178.383 176.300 0.038 0.000 0.994 115 D CA 1.647 55.632 54.000 -0.024 0.000 0.828 115 D CB -0.318 40.486 40.800 0.007 0.000 0.963 115 D HN 0.378 nan 8.370 nan 0.000 0.450 116 W N 0.317 121.602 121.300 -0.024 0.000 2.338 116 W HA -0.204 4.455 4.660 -0.000 0.000 0.304 116 W C 2.294 178.834 176.519 0.035 0.000 1.212 116 W CA 1.300 58.657 57.345 0.021 0.000 1.264 116 W CB -0.399 29.084 29.460 0.038 0.000 1.142 116 W HN 0.117 nan 8.180 nan 0.000 0.512 117 C N 0.342 119.794 119.300 0.252 0.000 2.435 117 C HA -0.102 4.357 4.460 -0.001 0.000 0.279 117 C C 2.484 177.535 174.990 0.100 0.000 1.321 117 C CA 1.281 60.352 59.018 0.089 0.000 1.752 117 C CB -1.163 26.599 27.740 0.038 0.000 1.959 117 C HN 0.303 nan 8.230 nan 0.000 0.500 118 K N 0.128 120.482 120.400 -0.076 0.000 2.103 118 K HA -0.099 4.221 4.320 -0.001 0.000 0.204 118 K C 2.311 178.911 176.600 -0.000 0.000 1.052 118 K CA 0.831 57.013 56.287 -0.175 0.000 0.945 118 K CB -0.121 32.003 32.500 -0.626 0.000 0.722 118 K HN 0.416 nan 8.250 nan 0.000 0.443 119 Q N 0.351 120.091 119.800 -0.100 0.000 2.062 119 Q HA -0.157 4.183 4.340 -0.001 0.000 0.209 119 Q C -0.760 175.239 176.000 -0.002 0.000 0.996 119 Q CA 1.769 57.526 55.803 -0.076 0.000 0.859 119 Q CB -1.734 26.890 28.738 -0.189 0.000 0.920 119 Q HN 0.290 nan 8.270 nan 0.000 0.415 120 P HA -0.108 nan 4.420 nan 0.000 0.218 120 P C 0.427 177.882 177.300 0.259 0.000 1.148 120 P CA 1.305 64.433 63.100 0.047 0.000 0.822 120 P CB -0.040 31.652 31.700 -0.013 0.000 0.784 121 D N -1.400 119.113 120.400 0.188 0.000 2.339 121 D HA 0.041 4.680 4.640 -0.001 0.000 0.217 121 D C 0.272 176.668 176.300 0.161 0.000 1.050 121 D CA 0.102 54.155 54.000 0.088 0.000 0.856 121 D CB 0.121 40.846 40.800 -0.124 0.000 0.922 121 D HN -0.007 nan 8.370 nan 0.000 0.518 122 V N 0.537 120.630 119.914 0.298 0.000 2.599 122 V HA 0.278 4.398 4.120 -0.001 0.000 0.300 122 V C 1.634 177.901 176.094 0.288 0.000 1.034 122 V CA 1.425 63.898 62.300 0.288 0.000 1.115 122 V CB 0.824 32.786 31.823 0.231 0.000 0.934 122 V HN 0.509 nan 8.190 nan 0.000 0.485 123 G N 3.925 112.836 108.800 0.185 0.000 2.213 123 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.226 123 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.226 123 G C 0.177 175.129 174.900 0.087 0.000 0.992 123 G CA -0.022 45.213 45.100 0.225 0.000 0.632 123 G HN 0.553 nan 8.290 nan 0.000 0.511 124 L N 1.702 122.765 121.223 -0.266 0.000 2.482 124 L HA 0.262 4.601 4.340 -0.001 0.000 0.273 124 L C -1.522 175.189 176.870 -0.264 0.000 1.228 124 L CA -1.430 53.035 54.840 -0.625 0.000 0.827 124 L CB 0.231 41.797 42.059 -0.822 0.000 1.099 124 L HN -0.048 nan 8.230 nan 0.000 0.494 125 P HA -0.036 nan 4.420 nan 0.000 0.261 125 P C -0.993 176.264 177.300 -0.072 0.000 1.183 125 P CA 0.256 63.304 63.100 -0.086 0.000 0.761 125 P CB 0.308 31.969 31.700 -0.066 0.000 0.785 126 K N 5.906 126.255 120.400 -0.084 0.000 2.297 126 K HA 0.276 4.596 4.320 -0.001 0.000 0.286 126 K C -2.365 174.167 176.600 -0.114 0.000 1.053 126 K CA -2.119 54.110 56.287 -0.096 0.000 0.940 126 K CB 0.084 32.536 32.500 -0.079 0.000 1.019 126 K HN 0.257 nan 8.250 nan 0.000 0.475 127 P HA -0.021 nan 4.420 nan 0.000 0.266 127 P C -0.496 176.715 177.300 -0.148 0.000 1.195 127 P CA -0.009 62.981 63.100 -0.183 0.000 0.768 127 P CB 0.594 32.185 31.700 -0.182 0.000 0.838 128 D N 1.078 121.394 120.400 -0.141 0.000 2.323 128 D HA 0.060 4.699 4.640 -0.001 0.000 0.209 128 D C 0.263 176.489 176.300 -0.124 0.000 0.973 128 D CA 1.018 54.952 54.000 -0.111 0.000 0.874 128 D CB 0.303 41.047 40.800 -0.093 0.000 0.930 128 D HN 0.125 nan 8.370 nan 0.000 0.521 129 L N 0.451 121.580 121.223 -0.157 0.000 2.543 129 L HA 0.275 4.615 4.340 -0.001 0.000 0.265 129 L C -1.704 175.031 176.870 -0.225 0.000 0.945 129 L CA -0.678 54.065 54.840 -0.162 0.000 0.869 129 L CB 2.305 44.295 42.059 -0.115 0.000 1.294 129 L HN -0.359 nan 8.230 nan 0.000 0.405 130 V N 6.158 125.878 119.914 -0.323 0.000 2.350 130 V HA 0.473 4.593 4.120 -0.001 0.000 0.285 130 V C -0.046 175.941 176.094 -0.179 0.000 1.014 130 V CA -0.457 61.576 62.300 -0.445 0.000 0.831 130 V CB 1.279 32.383 31.823 -1.198 0.000 1.000 130 V HN 0.631 nan 8.190 nan 0.000 0.433 131 L N 5.093 126.283 121.223 -0.055 0.000 2.292 131 L HA 0.520 4.860 4.340 -0.001 0.000 0.284 131 L C -0.613 176.352 176.870 0.158 0.000 1.065 131 L CA -0.165 54.709 54.840 0.056 0.000 0.806 131 L CB 1.067 43.127 42.059 0.002 0.000 1.175 131 L HN 0.562 nan 8.230 nan 0.000 0.431 132 F N 4.306 124.307 119.950 0.085 0.000 2.403 132 F HA 0.459 4.986 4.527 -0.000 0.000 0.355 132 F C -0.707 175.081 175.800 -0.019 0.000 1.119 132 F CA -0.806 57.218 58.000 0.040 0.000 1.007 132 F CB 0.959 39.991 39.000 0.053 0.000 1.194 132 F HN 0.158 nan 8.300 nan 0.000 0.443 133 L N 6.168 127.086 121.223 -0.509 0.000 2.407 133 L HA 0.253 4.592 4.340 -0.001 0.000 0.282 133 L C 0.028 176.654 176.870 -0.407 0.000 1.110 133 L CA 0.419 55.057 54.840 -0.336 0.000 0.863 133 L CB 0.559 42.463 42.059 -0.258 0.000 1.207 133 L HN 0.554 nan 8.230 nan 0.000 0.454 134 Q N 3.382 123.107 119.800 -0.125 0.000 2.235 134 Q HA 0.705 5.045 4.340 -0.001 0.000 0.250 134 Q C -1.085 174.909 176.000 -0.010 0.000 0.909 134 Q CA -0.789 55.011 55.803 -0.004 0.000 0.910 134 Q CB 2.409 31.226 28.738 0.131 0.000 1.223 134 Q HN 0.369 nan 8.270 nan 0.000 0.432 135 L N 1.676 122.905 121.223 0.012 0.000 2.588 135 L HA 0.203 4.543 4.340 -0.001 0.000 0.263 135 L C -1.307 175.583 176.870 0.033 0.000 0.935 135 L CA -0.433 54.413 54.840 0.010 0.000 0.891 135 L CB 2.157 44.207 42.059 -0.015 0.000 1.318 135 L HN 0.503 nan 8.230 nan 0.000 0.409 136 Q N 3.693 123.511 119.800 0.030 0.000 2.392 136 Q HA 0.207 4.547 4.340 -0.001 0.000 0.262 136 Q C 1.055 177.074 176.000 0.031 0.000 1.003 136 Q CA 0.100 55.924 55.803 0.034 0.000 0.888 136 Q CB 1.272 30.025 28.738 0.025 0.000 1.260 136 Q HN 0.779 nan 8.270 nan 0.000 0.435 137 L N 1.374 122.622 121.223 0.042 0.000 2.127 137 L HA -0.259 4.081 4.340 -0.001 0.000 0.211 137 L C 2.071 178.953 176.870 0.019 0.000 1.089 137 L CA 1.467 56.331 54.840 0.042 0.000 0.757 137 L CB -0.416 41.684 42.059 0.068 0.000 0.899 137 L HN 0.759 nan 8.230 nan 0.000 0.434 138 A N -0.315 122.515 122.820 0.017 0.000 1.933 138 A HA -0.213 4.106 4.320 -0.001 0.000 0.218 138 A C 1.919 179.502 177.584 -0.003 0.000 1.175 138 A CA 1.917 53.958 52.037 0.007 0.000 0.628 138 A CB -0.378 18.628 19.000 0.010 0.000 0.814 138 A HN 0.363 nan 8.150 nan 0.000 0.444 139 D N -0.108 120.291 120.400 -0.001 0.000 2.194 139 D HA 0.072 4.711 4.640 -0.001 0.000 0.204 139 D C 2.135 178.424 176.300 -0.018 0.000 0.964 139 D CA 1.217 55.212 54.000 -0.007 0.000 0.846 139 D CB -0.326 40.473 40.800 -0.003 0.000 0.962 139 D HN 0.424 nan 8.370 nan 0.000 0.490 140 A N 1.166 123.976 122.820 -0.017 0.000 1.969 140 A HA 0.030 4.349 4.320 -0.001 0.000 0.218 140 A C 2.285 179.826 177.584 -0.071 0.000 1.169 140 A CA 1.619 53.634 52.037 -0.035 0.000 0.635 140 A CB -0.472 18.516 19.000 -0.020 0.000 0.810 140 A HN 0.206 nan 8.150 nan 0.000 0.445 141 A N 0.264 123.042 122.820 -0.070 0.000 2.019 141 A HA -0.142 4.178 4.320 -0.001 0.000 0.219 141 A C 1.949 179.489 177.584 -0.074 0.000 1.164 141 A CA 1.616 53.596 52.037 -0.095 0.000 0.644 141 A CB -0.363 18.604 19.000 -0.056 0.000 0.805 141 A HN 0.588 nan 8.150 nan 0.000 0.449 142 K N -0.800 119.570 120.400 -0.049 0.000 2.418 142 K HA 0.071 4.391 4.320 -0.001 0.000 0.195 142 K C 1.414 177.991 176.600 -0.039 0.000 1.035 142 K CA 0.399 56.664 56.287 -0.037 0.000 1.003 142 K CB 0.111 32.597 32.500 -0.023 0.000 0.793 142 K HN 0.362 nan 8.250 nan 0.000 0.494 143 R N 0.648 121.118 120.500 -0.049 0.000 2.317 143 R HA 0.107 4.447 4.340 -0.001 0.000 0.208 143 R C 0.498 176.767 176.300 -0.050 0.000 0.914 143 R CA 0.102 56.176 56.100 -0.042 0.000 1.060 143 R CB 0.831 31.108 30.300 -0.037 0.000 1.015 143 R HN 0.205 nan 8.270 nan 0.000 0.498 144 G N -0.553 108.202 108.800 -0.074 0.000 2.324 144 G HA2 0.435 4.395 3.960 -0.001 0.000 0.293 144 G HA3 0.435 4.395 3.960 -0.001 0.000 0.293 144 G C -1.985 172.837 174.900 -0.130 0.000 1.297 144 G CA -0.349 44.705 45.100 -0.077 0.000 0.853 144 G HN 0.128 nan 8.290 nan 0.000 0.535 145 A N -0.832 121.924 122.820 -0.108 0.000 2.413 145 A HA 0.828 5.148 4.320 -0.001 0.000 0.307 145 A C -0.719 176.819 177.584 -0.076 0.000 1.087 145 A CA -0.688 51.273 52.037 -0.128 0.000 0.750 145 A CB 0.963 19.948 19.000 -0.025 0.000 1.296 145 A HN 1.044 nan 8.150 nan 0.000 0.423 146 F N 1.174 121.158 119.950 0.056 0.000 2.602 146 F HA 0.364 4.891 4.527 -0.000 0.000 0.367 146 F C 1.421 177.260 175.800 0.066 0.000 1.126 146 F CA 1.495 59.533 58.000 0.063 0.000 1.321 146 F CB 0.505 39.543 39.000 0.063 0.000 1.094 146 F HN 0.699 nan 8.300 nan 0.000 0.594 147 G N 1.003 109.982 108.800 0.299 0.000 2.671 147 G HA2 0.281 4.241 3.960 -0.001 0.000 0.275 147 G HA3 0.281 4.241 3.960 -0.001 0.000 0.275 147 G C 0.328 175.335 174.900 0.178 0.000 1.368 147 G CA -0.296 44.942 45.100 0.229 0.000 1.044 147 G HN 0.818 nan 8.290 nan 0.000 0.543 148 H N -1.639 117.453 119.070 0.038 0.000 2.548 148 H HA 0.284 4.839 4.556 -0.001 0.000 0.268 148 H C 0.375 175.680 175.328 -0.038 0.000 0.975 148 H CA 0.319 56.367 56.048 -0.001 0.000 1.195 148 H CB 0.121 29.879 29.762 -0.007 0.000 1.397 148 H HN 0.346 nan 8.280 nan 0.000 0.572 149 E N 1.313 121.140 120.200 -0.621 0.000 2.392 149 E HA 0.098 4.447 4.350 -0.001 0.000 0.256 149 E C 0.010 176.411 176.600 -0.333 0.000 1.145 149 E CA -0.728 55.365 56.400 -0.511 0.000 0.929 149 E CB 0.619 30.065 29.700 -0.424 0.000 0.998 149 E HN 0.243 nan 8.360 nan 0.000 0.442 150 R N 0.892 121.127 120.500 -0.442 0.000 2.640 150 R HA -0.086 4.254 4.340 -0.001 0.000 0.270 150 R C -0.563 175.431 176.300 -0.511 0.000 1.024 150 R CA 0.522 56.227 56.100 -0.659 0.000 1.085 150 R CB -0.121 29.540 30.300 -1.064 0.000 0.963 150 R HN 0.630 nan 8.270 nan 0.000 0.426 151 Y N -1.921 118.210 120.300 -0.280 0.000 4.929 151 Y HA -0.270 4.279 4.550 -0.001 0.000 0.253 151 Y C 0.601 176.473 175.900 -0.047 0.000 0.946 151 Y CA 1.161 59.102 58.100 -0.265 0.000 1.905 151 Y CB -2.477 36.000 38.460 0.028 0.000 1.400 151 Y HN 0.796 nan 8.280 nan 0.000 0.531 152 E N 1.488 121.697 120.200 0.014 0.000 2.467 152 E HA 0.473 4.823 4.350 -0.001 0.000 0.321 152 E C 0.197 176.514 176.600 -0.472 0.000 1.388 152 E CA 0.267 56.673 56.400 0.010 0.000 1.508 152 E CB -1.173 28.585 29.700 0.097 0.000 1.250 152 E HN 0.688 nan 8.360 nan 0.000 0.500 153 N N -2.558 115.779 118.700 -0.605 0.000 2.405 153 N HA 0.482 5.222 4.740 -0.001 0.000 0.274 153 N C 1.073 176.274 175.510 -0.516 0.000 1.170 153 N CA -0.238 52.293 53.050 -0.866 0.000 0.848 153 N CB 1.387 39.659 38.487 -0.358 0.000 1.629 153 N HN 0.010 nan 8.380 nan 0.000 0.481 154 G N 0.455 109.000 108.800 -0.426 0.000 2.440 154 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.218 154 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.218 154 G C 1.263 176.194 174.900 0.051 0.000 1.154 154 G CA 1.057 46.176 45.100 0.031 0.000 0.767 154 G HN 0.829 nan 8.290 nan 0.000 0.552 155 A N 0.148 122.985 122.820 0.027 0.000 1.933 155 A HA 0.094 4.413 4.320 -0.001 0.000 0.218 155 A C 2.178 179.790 177.584 0.046 0.000 1.175 155 A CA 1.515 53.575 52.037 0.039 0.000 0.628 155 A CB -0.490 18.535 19.000 0.042 0.000 0.814 155 A HN 0.398 nan 8.150 nan 0.000 0.444 156 F N 0.320 120.237 119.950 -0.055 0.000 2.206 156 F HA -0.124 4.403 4.527 -0.001 0.000 0.298 156 F C 2.500 178.238 175.800 -0.103 0.000 1.090 156 F CA 1.737 59.698 58.000 -0.064 0.000 1.323 156 F CB -0.046 38.946 39.000 -0.013 0.000 1.028 156 F HN 0.176 nan 8.300 nan 0.000 0.492 157 Q N 0.412 120.285 119.800 0.122 0.000 2.170 157 Q HA -0.220 4.120 4.340 -0.001 0.000 0.203 157 Q C 2.203 178.179 176.000 -0.041 0.000 0.976 157 Q CA 1.374 57.211 55.803 0.058 0.000 0.858 157 Q CB -0.630 28.249 28.738 0.234 0.000 0.907 157 Q HN 0.527 nan 8.270 nan 0.000 0.433 158 E N 1.293 121.479 120.200 -0.023 0.000 2.110 158 E HA -0.165 4.185 4.350 -0.001 0.000 0.193 158 E C 1.859 178.392 176.600 -0.111 0.000 0.988 158 E CA 0.830 57.214 56.400 -0.025 0.000 0.804 158 E CB 0.143 29.843 29.700 -0.001 0.000 0.745 158 E HN 0.306 nan 8.360 nan 0.000 0.458 159 R N -0.011 120.346 120.500 -0.238 0.000 2.092 159 R HA -0.035 4.305 4.340 -0.001 0.000 0.231 159 R C 2.468 178.528 176.300 -0.399 0.000 1.119 159 R CA 1.148 57.059 56.100 -0.315 0.000 0.970 159 R CB -0.310 29.745 30.300 -0.409 0.000 0.864 159 R HN 0.111 nan 8.270 nan 0.000 0.440 160 A N 1.273 123.741 122.820 -0.586 0.000 1.930 160 A HA -0.143 4.177 4.320 -0.001 0.000 0.217 160 A C 2.079 179.549 177.584 -0.188 0.000 1.175 160 A CA 0.965 52.632 52.037 -0.617 0.000 0.627 160 A CB -0.419 17.939 19.000 -1.070 0.000 0.815 160 A HN 0.227 nan 8.150 nan 0.000 0.443 161 L N -0.020 121.216 121.223 0.022 0.000 2.042 161 L HA -0.170 4.169 4.340 -0.001 0.000 0.210 161 L C 2.447 179.443 176.870 0.210 0.000 1.076 161 L CA 1.827 56.822 54.840 0.259 0.000 0.749 161 L CB -0.481 41.722 42.059 0.239 0.000 0.893 161 L HN 0.283 nan 8.230 nan 0.000 0.432 162 R N -0.930 119.605 120.500 0.060 0.000 2.105 162 R HA -0.157 4.183 4.340 -0.001 0.000 0.239 162 R C 2.309 178.603 176.300 -0.010 0.000 1.135 162 R CA 1.682 57.801 56.100 0.033 0.000 0.967 162 R CB -1.697 28.575 30.300 -0.047 0.000 0.861 162 R HN 0.462 nan 8.270 nan 0.000 0.442 163 C N 0.150 119.383 119.300 -0.112 0.000 2.429 163 C HA -0.051 4.409 4.460 -0.001 0.000 0.277 163 C C 2.582 177.482 174.990 -0.151 0.000 1.262 163 C CA 0.198 59.114 59.018 -0.169 0.000 1.733 163 C CB -1.199 26.368 27.740 -0.289 0.000 2.010 163 C HN 0.300 nan 8.230 nan 0.000 0.483 164 F N 0.455 120.325 119.950 -0.134 0.000 2.126 164 F HA -0.160 4.367 4.527 -0.001 0.000 0.299 164 F C 2.666 178.131 175.800 -0.559 0.000 1.096 164 F CA 1.741 59.572 58.000 -0.283 0.000 1.255 164 F CB -0.897 37.893 39.000 -0.350 0.000 0.997 164 F HN 0.415 nan 8.300 nan 0.000 0.479 165 H N -0.142 118.823 119.070 -0.176 0.000 2.423 165 H HA -0.110 4.446 4.556 -0.000 0.000 0.297 165 H C 2.093 177.281 175.328 -0.234 0.000 1.075 165 H CA 1.555 57.434 56.048 -0.280 0.000 1.342 165 H CB -0.345 29.299 29.762 -0.197 0.000 1.395 165 H HN 0.441 nan 8.280 nan 0.000 0.530 166 Q N 0.315 120.079 119.800 -0.060 0.000 2.124 166 Q HA -0.087 4.252 4.340 -0.001 0.000 0.202 166 Q C 2.563 178.513 176.000 -0.083 0.000 0.977 166 Q CA 0.840 56.600 55.803 -0.071 0.000 0.850 166 Q CB -0.005 28.695 28.738 -0.063 0.000 0.901 166 Q HN 0.406 nan 8.270 nan 0.000 0.429 167 L N -0.089 121.092 121.223 -0.070 0.000 2.131 167 L HA -0.146 4.194 4.340 -0.001 0.000 0.210 167 L C 2.308 179.125 176.870 -0.088 0.000 1.092 167 L CA 0.897 55.784 54.840 0.078 0.000 0.759 167 L CB -0.279 41.986 42.059 0.342 0.000 0.903 167 L HN 0.308 nan 8.230 nan 0.000 0.435 168 M N -0.681 118.561 119.600 -0.597 0.000 2.557 168 M HA -0.139 4.341 4.480 -0.001 0.000 0.259 168 M C 1.769 177.778 176.300 -0.485 0.000 1.086 168 M CA 1.273 55.885 55.300 -1.147 0.000 1.096 168 M CB -0.121 31.744 32.600 -1.225 0.000 1.424 168 M HN 0.088 nan 8.290 nan 0.000 0.488 169 K N -0.072 120.200 120.400 -0.213 0.000 2.439 169 K HA -0.059 4.261 4.320 -0.001 0.000 0.197 169 K C 0.383 176.996 176.600 0.022 0.000 1.041 169 K CA 0.313 56.551 56.287 -0.082 0.000 0.970 169 K CB -0.070 32.399 32.500 -0.051 0.000 0.773 169 K HN 0.136 nan 8.250 nan 0.000 0.479 170 D N 1.653 122.120 120.400 0.113 0.000 2.367 170 D HA -0.043 4.596 4.640 -0.001 0.000 0.255 170 D C 0.880 177.347 176.300 0.278 0.000 1.300 170 D CA 0.237 54.382 54.000 0.241 0.000 0.959 170 D CB 0.997 42.052 40.800 0.426 0.000 1.064 170 D HN 0.190 nan 8.370 nan 0.000 0.509 171 T N -0.313 114.349 114.554 0.181 0.000 3.098 171 T HA -0.168 4.181 4.350 -0.001 0.000 0.266 171 T C 1.633 176.430 174.700 0.162 0.000 1.145 171 T CA 1.333 63.529 62.100 0.160 0.000 1.092 171 T CB -0.392 68.536 68.868 0.100 0.000 0.908 171 T HN 0.366 nan 8.240 nan 0.000 0.526 172 T N -0.287 114.379 114.554 0.187 0.000 3.072 172 T HA 0.263 4.613 4.350 -0.001 0.000 0.266 172 T C 0.540 175.313 174.700 0.122 0.000 1.127 172 T CA 0.082 62.272 62.100 0.150 0.000 1.107 172 T CB -0.449 68.523 68.868 0.174 0.000 0.910 172 T HN 0.410 nan 8.240 nan 0.000 0.513 173 L N 1.751 123.071 121.223 0.162 0.000 2.334 173 L HA 0.486 4.825 4.340 -0.001 0.000 0.276 173 L C 0.145 177.011 176.870 -0.007 0.000 1.014 173 L CA -1.090 53.758 54.840 0.013 0.000 0.815 173 L CB 1.484 43.467 42.059 -0.127 0.000 1.268 173 L HN -0.062 nan 8.230 nan 0.000 0.428 174 N N 2.118 120.750 118.700 -0.113 0.000 2.895 174 N HA 0.060 4.800 4.740 -0.001 0.000 0.277 174 N C -1.226 174.225 175.510 -0.098 0.000 1.185 174 N CA -0.268 52.746 53.050 -0.059 0.000 1.106 174 N CB -0.077 38.369 38.487 -0.068 0.000 1.422 174 N HN 0.289 nan 8.380 nan 0.000 0.521 175 W N 2.741 124.011 121.300 -0.051 0.000 2.272 175 W HA 0.347 5.007 4.660 -0.000 0.000 0.318 175 W C 0.416 176.913 176.519 -0.036 0.000 1.255 175 W CA -0.516 56.788 57.345 -0.069 0.000 1.200 175 W CB 0.877 30.286 29.460 -0.086 0.000 1.170 175 W HN -0.060 nan 8.180 nan 0.000 0.549 176 K N 4.471 125.015 120.400 0.240 0.000 2.471 176 K HA 0.386 4.706 4.320 -0.001 0.000 0.252 176 K C -0.486 176.225 176.600 0.184 0.000 0.938 176 K CA -0.987 55.393 56.287 0.156 0.000 0.796 176 K CB 1.733 34.279 32.500 0.076 0.000 1.161 176 K HN 0.265 nan 8.250 nan 0.000 0.425 177 M N 2.283 121.972 119.600 0.148 0.000 2.211 177 M HA 0.302 4.782 4.480 -0.001 0.000 0.356 177 M C 0.036 176.395 176.300 0.098 0.000 1.216 177 M CA -0.767 54.625 55.300 0.154 0.000 1.134 177 M CB 0.663 33.332 32.600 0.115 0.000 1.564 177 M HN 0.165 nan 8.290 nan 0.000 0.463 178 V N 2.121 122.086 119.914 0.085 0.000 2.540 178 V HA 0.205 4.325 4.120 -0.001 0.000 0.302 178 V C -0.367 175.741 176.094 0.023 0.000 1.035 178 V CA -1.003 61.318 62.300 0.035 0.000 0.873 178 V CB 2.039 33.865 31.823 0.006 0.000 0.992 178 V HN 0.753 nan 8.190 nan 0.000 0.428 179 D N 4.080 124.491 120.400 0.019 0.000 2.435 179 D HA 0.324 4.964 4.640 -0.001 0.000 0.230 179 D C 0.845 177.145 176.300 0.001 0.000 1.215 179 D CA -0.038 53.971 54.000 0.014 0.000 0.947 179 D CB 1.388 42.198 40.800 0.017 0.000 1.048 179 D HN 0.645 nan 8.370 nan 0.000 0.512 180 A N 2.849 125.661 122.820 -0.013 0.000 2.259 180 A HA 0.012 4.332 4.320 -0.001 0.000 0.208 180 A C 1.855 179.430 177.584 -0.014 0.000 1.201 180 A CA 0.556 52.579 52.037 -0.023 0.000 0.824 180 A CB -0.350 18.617 19.000 -0.055 0.000 0.838 180 A HN 0.510 nan 8.150 nan 0.000 0.485 181 S N -0.480 115.217 115.700 -0.005 0.000 2.527 181 S HA 0.080 4.549 4.470 -0.001 0.000 0.222 181 S C 0.861 175.461 174.600 -0.000 0.000 0.985 181 S CA -0.022 58.177 58.200 -0.002 0.000 0.921 181 S CB -0.092 63.110 63.200 0.003 0.000 0.772 181 S HN 0.552 nan 8.310 nan 0.000 0.529 182 K N 2.195 122.596 120.400 0.002 0.000 2.273 182 K HA 0.327 4.646 4.320 -0.001 0.000 0.240 182 K C 0.687 177.290 176.600 0.005 0.000 1.056 182 K CA 0.062 56.352 56.287 0.005 0.000 0.910 182 K CB 0.113 32.618 32.500 0.007 0.000 1.196 182 K HN 0.379 nan 8.250 nan 0.000 0.509 183 S N -0.343 115.362 115.700 0.008 0.000 2.580 183 S HA 0.017 4.487 4.470 -0.001 0.000 0.266 183 S C 1.423 176.032 174.600 0.015 0.000 1.354 183 S CA -0.398 57.808 58.200 0.009 0.000 1.008 183 S CB 0.144 63.350 63.200 0.010 0.000 0.898 183 S HN 0.511 nan 8.310 nan 0.000 0.555 184 I N 0.941 121.517 120.570 0.010 0.000 2.208 184 I HA -0.166 4.004 4.170 -0.001 0.000 0.245 184 I C 2.593 178.737 176.117 0.044 0.000 1.097 184 I CA 1.506 62.815 61.300 0.014 0.000 1.363 184 I CB -0.377 37.619 38.000 -0.007 0.000 1.051 184 I HN 0.685 nan 8.210 nan 0.000 0.413 185 E N 0.789 121.014 120.200 0.042 0.000 2.072 185 E HA -0.177 4.173 4.350 -0.001 0.000 0.191 185 E C 2.321 178.979 176.600 0.096 0.000 0.985 185 E CA 1.451 57.901 56.400 0.083 0.000 0.801 185 E CB -0.335 29.397 29.700 0.053 0.000 0.750 185 E HN 0.498 nan 8.360 nan 0.000 0.452 186 A N 0.994 123.845 122.820 0.052 0.000 1.902 186 A HA -0.126 4.194 4.320 -0.001 0.000 0.217 186 A C 2.607 180.209 177.584 0.030 0.000 1.181 186 A CA 1.408 53.465 52.037 0.033 0.000 0.623 186 A CB -0.637 18.374 19.000 0.019 0.000 0.818 186 A HN 0.136 nan 8.150 nan 0.000 0.443 187 V N -0.215 119.723 119.914 0.039 0.000 2.407 187 V HA -0.279 3.841 4.120 -0.001 0.000 0.248 187 V C 2.482 178.606 176.094 0.050 0.000 1.055 187 V CA 2.473 64.792 62.300 0.031 0.000 1.049 187 V CB -1.060 30.778 31.823 0.026 0.000 0.662 187 V HN 0.880 nan 8.190 nan 0.000 0.455 188 H N 0.816 119.877 119.070 -0.014 0.000 2.353 188 H HA -0.200 4.356 4.556 -0.001 0.000 0.300 188 H C 2.183 177.504 175.328 -0.011 0.000 1.090 188 H CA 2.296 58.335 56.048 -0.014 0.000 1.327 188 H CB -0.065 29.689 29.762 -0.013 0.000 1.383 188 H HN 0.433 nan 8.280 nan 0.000 0.508 189 E N 0.292 120.393 120.200 -0.165 0.000 2.077 189 E HA -0.146 4.204 4.350 -0.001 0.000 0.193 189 E C 1.704 178.204 176.600 -0.166 0.000 0.989 189 E CA 1.670 57.935 56.400 -0.225 0.000 0.800 189 E CB -0.309 29.345 29.700 -0.076 0.000 0.746 189 E HN 0.567 nan 8.360 nan 0.000 0.452 190 D N -0.034 120.311 120.400 -0.091 0.000 2.097 190 D HA -0.150 4.489 4.640 -0.001 0.000 0.195 190 D C 2.078 178.333 176.300 -0.076 0.000 0.989 190 D CA 1.209 55.172 54.000 -0.062 0.000 0.827 190 D CB -0.232 40.552 40.800 -0.028 0.000 0.966 190 D HN 0.314 nan 8.370 nan 0.000 0.456 191 I N 0.475 120.994 120.570 -0.086 0.000 2.202 191 I HA -0.214 3.956 4.170 -0.001 0.000 0.242 191 I C 2.652 178.698 176.117 -0.118 0.000 1.091 191 I CA 0.791 62.045 61.300 -0.077 0.000 1.368 191 I CB -0.157 37.822 38.000 -0.036 0.000 1.058 191 I HN -0.075 nan 8.210 nan 0.000 0.410 192 R N 0.748 121.113 120.500 -0.225 0.000 2.096 192 R HA -0.141 4.199 4.340 -0.001 0.000 0.235 192 R C 2.252 178.471 176.300 -0.133 0.000 1.127 192 R CA 1.395 57.363 56.100 -0.220 0.000 0.968 192 R CB -0.091 29.959 30.300 -0.416 0.000 0.861 192 R HN 0.171 nan 8.270 nan 0.000 0.440 193 V N 1.301 121.143 119.914 -0.120 0.000 2.427 193 V HA -0.222 3.898 4.120 -0.001 0.000 0.248 193 V C 2.307 178.368 176.094 -0.056 0.000 1.051 193 V CA 1.496 63.754 62.300 -0.070 0.000 1.048 193 V CB -0.303 31.485 31.823 -0.059 0.000 0.666 193 V HN 0.327 nan 8.190 nan 0.000 0.456 194 L N -0.340 120.848 121.223 -0.058 0.000 2.083 194 L HA -0.138 4.202 4.340 -0.001 0.000 0.209 194 L C 2.590 179.425 176.870 -0.058 0.000 1.083 194 L CA 1.546 56.359 54.840 -0.046 0.000 0.752 194 L CB -0.597 41.441 42.059 -0.036 0.000 0.899 194 L HN 0.291 nan 8.230 nan 0.000 0.433 195 S N -0.669 114.985 115.700 -0.075 0.000 2.368 195 S HA -0.140 4.330 4.470 -0.001 0.000 0.224 195 S C 1.846 176.380 174.600 -0.111 0.000 1.029 195 S CA 0.928 59.070 58.200 -0.096 0.000 0.988 195 S CB -0.165 62.972 63.200 -0.106 0.000 0.838 195 S HN 0.394 nan 8.310 nan 0.000 0.462 196 E N 1.065 121.212 120.200 -0.089 0.000 2.118 196 E HA -0.204 4.146 4.350 -0.001 0.000 0.195 196 E C 1.757 178.335 176.600 -0.037 0.000 0.992 196 E CA 1.241 57.606 56.400 -0.058 0.000 0.804 196 E CB -0.357 29.346 29.700 0.007 0.000 0.741 196 E HN 0.485 nan 8.360 nan 0.000 0.458 197 D N 0.353 120.732 120.400 -0.035 0.000 2.117 197 D HA -0.086 4.554 4.640 -0.001 0.000 0.198 197 D C 1.885 178.165 176.300 -0.032 0.000 0.982 197 D CA 1.522 55.508 54.000 -0.024 0.000 0.828 197 D CB -0.022 40.766 40.800 -0.021 0.000 0.967 197 D HN 0.111 nan 8.370 nan 0.000 0.464 198 A N 0.093 122.883 122.820 -0.050 0.000 1.933 198 A HA -0.087 4.233 4.320 -0.001 0.000 0.218 198 A C 2.402 179.949 177.584 -0.062 0.000 1.175 198 A CA 1.026 53.029 52.037 -0.057 0.000 0.628 198 A CB -0.764 18.193 19.000 -0.071 0.000 0.814 198 A HN 0.377 nan 8.150 nan 0.000 0.444 199 I N -0.271 120.248 120.570 -0.084 0.000 2.226 199 I HA -0.292 3.878 4.170 -0.001 0.000 0.245 199 I C 2.956 179.056 176.117 -0.029 0.000 1.100 199 I CA 1.045 62.291 61.300 -0.089 0.000 1.374 199 I CB -0.309 37.573 38.000 -0.197 0.000 1.057 199 I HN 0.368 nan 8.210 nan 0.000 0.413 200 A N 0.794 123.609 122.820 -0.008 0.000 1.877 200 A HA -0.230 4.090 4.320 -0.001 0.000 0.216 200 A C 2.458 180.042 177.584 -0.000 0.000 1.186 200 A CA 2.455 54.500 52.037 0.013 0.000 0.620 200 A CB -1.198 17.813 19.000 0.019 0.000 0.822 200 A HN 0.515 nan 8.150 nan 0.000 0.443 201 T N -2.537 112.010 114.554 -0.011 0.000 2.951 201 T HA 0.177 4.527 4.350 -0.001 0.000 0.268 201 T C 1.881 176.572 174.700 -0.016 0.000 1.073 201 T CA 1.404 63.497 62.100 -0.011 0.000 1.134 201 T CB -0.461 68.399 68.868 -0.014 0.000 0.884 201 T HN 0.552 nan 8.240 nan 0.000 0.479 202 A N 2.359 125.165 122.820 -0.025 0.000 1.978 202 A HA -0.056 4.264 4.320 -0.001 0.000 0.220 202 A C 2.661 180.234 177.584 -0.018 0.000 1.170 202 A CA 2.176 54.197 52.037 -0.028 0.000 0.636 202 A CB -1.599 17.375 19.000 -0.042 0.000 0.810 202 A HN 0.768 nan 8.150 nan 0.000 0.448 203 T N -2.382 112.166 114.554 -0.010 0.000 3.139 203 T HA -0.054 4.296 4.350 -0.001 0.000 0.267 203 T C 1.161 175.859 174.700 -0.003 0.000 1.164 203 T CA 1.497 63.595 62.100 -0.003 0.000 1.075 203 T CB -0.275 68.596 68.868 0.005 0.000 0.904 203 T HN 0.671 nan 8.240 nan 0.000 0.540 204 E N 0.444 120.641 120.200 -0.004 0.000 2.431 204 E HA 0.237 4.587 4.350 -0.001 0.000 0.200 204 E C 0.883 177.481 176.600 -0.003 0.000 0.995 204 E CA 0.322 56.720 56.400 -0.002 0.000 0.915 204 E CB 0.432 30.132 29.700 -0.001 0.000 0.930 204 E HN 0.681 nan 8.360 nan 0.000 0.496 205 K N 2.131 122.528 120.400 -0.006 0.000 2.371 205 K HA 0.469 4.788 4.320 -0.001 0.000 0.251 205 K C -2.970 173.626 176.600 -0.007 0.000 0.934 205 K CA -2.141 54.144 56.287 -0.004 0.000 0.798 205 K CB 0.512 33.009 32.500 -0.005 0.000 1.204 205 K HN -0.236 nan 8.250 nan 0.000 0.427 206 P HA 0.105 nan 4.420 nan 0.000 0.269 206 P C -0.139 177.155 177.300 -0.009 0.000 1.217 206 P CA -0.679 62.419 63.100 -0.004 0.000 0.783 206 P CB 0.339 32.041 31.700 0.002 0.000 0.898 207 L N 1.845 123.060 121.223 -0.012 0.000 2.513 207 L HA 0.322 4.662 4.340 -0.001 0.000 0.272 207 L C 0.771 177.633 176.870 -0.015 0.000 1.187 207 L CA 0.678 55.505 54.840 -0.021 0.000 0.895 207 L CB -0.586 41.461 42.059 -0.021 0.000 1.147 207 L HN 0.477 nan 8.230 nan 0.000 0.483 208 G N 4.094 112.880 108.800 -0.022 0.000 2.563 208 G HA2 0.381 4.340 3.960 -0.001 0.000 0.283 208 G HA3 0.381 4.340 3.960 -0.001 0.000 0.283 208 G C -0.917 173.973 174.900 -0.017 0.000 1.309 208 G CA -0.589 44.503 45.100 -0.013 0.000 1.022 208 G HN 0.727 nan 8.290 nan 0.000 0.501 209 E N -0.824 119.374 120.200 -0.004 0.000 2.187 209 E HA 0.297 4.647 4.350 -0.001 0.000 0.268 209 E C -0.963 175.622 176.600 -0.026 0.000 0.896 209 E CA -0.809 55.589 56.400 -0.004 0.000 0.766 209 E CB 2.516 32.239 29.700 0.040 0.000 1.142 209 E HN 0.249 nan 8.360 nan 0.000 0.408 210 L N 3.709 124.870 121.223 -0.104 0.000 2.410 210 L HA 0.076 4.416 4.340 -0.001 0.000 0.273 210 L C -0.341 176.518 176.870 -0.019 0.000 1.152 210 L CA 0.363 55.064 54.840 -0.232 0.000 0.855 210 L CB -0.195 41.555 42.059 -0.514 0.000 1.129 210 L HN 0.719 nan 8.230 nan 0.000 0.463 211 W N 4.067 125.401 121.300 0.056 0.000 4.849 211 W HA -0.275 4.385 4.660 -0.000 0.000 0.358 211 W C 0.398 176.946 176.519 0.049 0.000 1.331 211 W CA 0.950 58.331 57.345 0.059 0.000 0.844 211 W CB -1.817 27.671 29.460 0.047 0.000 2.434 211 W HN 0.731 nan 8.180 nan 0.000 1.458 212 K N 0.000 120.533 120.400 0.221 0.000 2.780 212 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 212 K CA 0.000 56.376 56.287 0.149 0.000 0.838 212 K CB 0.000 32.575 32.500 0.126 0.000 1.064 212 K HN 0.000 nan 8.250 nan 0.000 0.543