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 1e9c_1_A DATA FIRST_RESID 4 DATA SEQUENCE RRGALIVLEG VDRAGKSTQS RKLVEALCAA GHRAELLRFP ERSTEIGKLL DATA SEQUENCE SSYLQKKSDV EDHSVHLLFS ANRWEQVPLI KEKLSQGVTL VVDRYAFSGV DATA SEQUENCE AYTGAKENFS LDWCKQPDVG LPKPDLVLFL QLQLADAAKR GAFGHERYEN DATA SEQUENCE GAFQERALRC FHQLMKDTTL NWKMVDASKS IEAVHEDIRV LSEDAIATAT DATA SEQUENCE EKPLKELWK 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 0.000 176.303 176.300 0.005 0.000 0.893 4 R CA 0.000 56.104 56.100 0.006 0.000 0.921 4 R CB 0.000 30.306 30.300 0.010 0.000 0.687 5 R N 0.963 121.463 120.500 0.001 0.000 2.679 5 R HA 0.513 4.853 4.340 -0.001 0.000 0.269 5 R C 0.329 176.625 176.300 -0.007 0.000 1.076 5 R CA -0.108 55.990 56.100 -0.003 0.000 1.160 5 R CB 0.490 30.785 30.300 -0.008 0.000 1.054 5 R HN 0.488 nan 8.270 nan 0.000 0.507 6 G N -0.251 108.542 108.800 -0.012 0.000 2.616 6 G HA2 0.454 4.414 3.960 -0.001 0.000 0.268 6 G HA3 0.454 4.414 3.960 -0.001 0.000 0.268 6 G C -0.849 174.027 174.900 -0.041 0.000 1.213 6 G CA -0.546 44.541 45.100 -0.022 0.000 0.926 6 G HN 0.820 nan 8.290 nan 0.000 0.523 7 A N -0.751 122.032 122.820 -0.061 0.000 2.295 7 A HA 0.634 4.954 4.320 -0.001 0.000 0.318 7 A C -0.748 176.780 177.584 -0.094 0.000 1.134 7 A CA -0.526 51.464 52.037 -0.078 0.000 0.827 7 A CB 1.431 20.376 19.000 -0.092 0.000 1.136 7 A HN 0.874 nan 8.150 nan 0.000 0.493 8 L N 2.665 123.821 121.223 -0.111 0.000 2.277 8 L HA 0.590 4.929 4.340 -0.001 0.000 0.284 8 L C -0.985 175.782 176.870 -0.171 0.000 1.028 8 L CA -0.029 54.722 54.840 -0.148 0.000 0.835 8 L CB 0.240 42.195 42.059 -0.173 0.000 1.215 8 L HN 0.532 nan 8.230 nan 0.000 0.425 9 I N 5.654 126.127 120.570 -0.161 0.000 2.362 9 I HA 0.431 4.600 4.170 -0.001 0.000 0.289 9 I C -0.631 175.391 176.117 -0.158 0.000 0.994 9 I CA -0.732 60.476 61.300 -0.153 0.000 1.158 9 I CB 1.813 39.741 38.000 -0.120 0.000 1.315 9 I HN 0.228 nan 8.210 nan 0.000 0.451 10 V N 7.293 127.108 119.914 -0.165 0.000 2.513 10 V HA 0.434 4.554 4.120 -0.001 0.000 0.299 10 V C -0.245 175.814 176.094 -0.058 0.000 1.035 10 V CA -0.671 61.565 62.300 -0.106 0.000 0.889 10 V CB 2.031 33.805 31.823 -0.081 0.000 0.988 10 V HN 0.381 nan 8.190 nan 0.000 0.440 11 L N 4.654 125.879 121.223 0.004 0.000 2.317 11 L HA 0.657 4.997 4.340 -0.001 0.000 0.281 11 L C 0.134 177.048 176.870 0.073 0.000 1.024 11 L CA 0.222 55.066 54.840 0.007 0.000 0.810 11 L CB 1.401 43.458 42.059 -0.004 0.000 1.240 11 L HN 0.571 nan 8.230 nan 0.000 0.427 12 E N 1.126 121.356 120.200 0.050 0.000 2.410 12 E HA 0.895 5.245 4.350 -0.001 0.000 0.269 12 E C -0.596 175.855 176.600 -0.248 0.000 0.937 12 E CA -0.679 55.784 56.400 0.104 0.000 0.793 12 E CB 2.519 32.419 29.700 0.333 0.000 1.314 12 E HN 0.644 nan 8.360 nan 0.000 0.447 13 G N -0.618 107.945 108.800 -0.396 0.000 2.350 13 G HA2 0.258 4.218 3.960 -0.001 0.000 0.304 13 G HA3 0.258 4.218 3.960 -0.001 0.000 0.304 13 G C -0.496 174.327 174.900 -0.128 0.000 1.421 13 G CA -0.317 44.335 45.100 -0.747 0.000 0.934 13 G HN 0.452 nan 8.290 nan 0.000 0.632 14 V N -1.466 118.443 119.914 -0.008 0.000 3.441 14 V HA 0.615 4.734 4.120 -0.001 0.000 0.300 14 V C 0.509 176.767 176.094 0.272 0.000 1.091 14 V CA -0.272 62.223 62.300 0.325 0.000 1.099 14 V CB 0.688 32.676 31.823 0.275 0.000 1.138 14 V HN 0.690 nan 8.190 nan 0.000 0.471 15 D N 0.724 121.347 120.400 0.371 0.000 2.455 15 D HA 0.351 4.991 4.640 -0.001 0.000 0.241 15 D C 0.785 177.192 176.300 0.177 0.000 1.138 15 D CA 0.789 54.957 54.000 0.280 0.000 0.877 15 D CB 0.091 41.109 40.800 0.364 0.000 1.187 15 D HN 0.701 nan 8.370 nan 0.000 0.451 16 R N 1.376 121.939 120.500 0.105 0.000 3.936 16 R HA -0.262 4.078 4.340 -0.001 0.000 0.366 16 R C 0.933 177.237 176.300 0.006 0.000 1.158 16 R CA 0.571 56.694 56.100 0.038 0.000 0.969 16 R CB -1.859 28.443 30.300 0.004 0.000 1.504 16 R HN 0.482 nan 8.270 nan 0.000 0.538 17 A N 0.272 123.092 122.820 -0.000 0.000 2.121 17 A HA 0.264 4.584 4.320 -0.001 0.000 0.218 17 A C 1.749 179.299 177.584 -0.058 0.000 1.154 17 A CA 1.794 53.796 52.037 -0.058 0.000 0.679 17 A CB 0.027 18.942 19.000 -0.143 0.000 0.795 17 A HN 1.015 nan 8.150 nan 0.000 0.458 18 G N -1.225 107.555 108.800 -0.032 0.000 2.168 18 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.197 18 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.197 18 G C 0.829 175.715 174.900 -0.024 0.000 0.997 18 G CA 0.530 45.614 45.100 -0.027 0.000 0.658 18 G HN 0.470 nan 8.290 nan 0.000 0.513 19 K N 0.669 121.056 120.400 -0.021 0.000 2.044 19 K HA -0.068 4.252 4.320 -0.001 0.000 0.210 19 K C 2.613 179.212 176.600 -0.001 0.000 1.049 19 K CA 1.828 58.108 56.287 -0.011 0.000 0.927 19 K CB -0.266 32.241 32.500 0.011 0.000 0.713 19 K HN 0.318 nan 8.250 nan 0.000 0.443 20 S N 0.356 116.057 115.700 0.003 0.000 2.368 20 S HA -0.105 4.364 4.470 -0.001 0.000 0.224 20 S C 2.075 176.667 174.600 -0.012 0.000 1.029 20 S CA 1.576 59.775 58.200 -0.002 0.000 0.988 20 S CB -0.312 62.889 63.200 0.002 0.000 0.838 20 S HN 0.334 nan 8.310 nan 0.000 0.462 21 T N 2.453 116.998 114.554 -0.014 0.000 2.684 21 T HA -0.115 4.234 4.350 -0.001 0.000 0.267 21 T C 1.940 176.625 174.700 -0.024 0.000 1.036 21 T CA 1.162 63.248 62.100 -0.024 0.000 1.148 21 T CB -0.302 68.552 68.868 -0.023 0.000 0.863 21 T HN 0.301 nan 8.240 nan 0.000 0.436 22 Q N 0.865 120.660 119.800 -0.008 0.000 2.172 22 Q HA 0.045 4.385 4.340 -0.001 0.000 0.200 22 Q C 2.692 178.703 176.000 0.020 0.000 0.964 22 Q CA 0.944 56.758 55.803 0.018 0.000 0.855 22 Q CB -0.496 28.256 28.738 0.024 0.000 0.918 22 Q HN 0.486 nan 8.270 nan 0.000 0.444 23 S N 0.990 116.690 115.700 0.000 0.000 2.368 23 S HA -0.079 4.390 4.470 -0.001 0.000 0.224 23 S C 1.917 176.510 174.600 -0.013 0.000 1.029 23 S CA 0.840 59.036 58.200 -0.006 0.000 0.988 23 S CB -0.114 63.078 63.200 -0.014 0.000 0.838 23 S HN 0.348 nan 8.310 nan 0.000 0.462 24 R N 1.405 121.891 120.500 -0.024 0.000 2.073 24 R HA -0.012 4.327 4.340 -0.001 0.000 0.234 24 R C 2.389 178.662 176.300 -0.046 0.000 1.134 24 R CA 1.233 57.312 56.100 -0.034 0.000 0.952 24 R CB -0.275 30.001 30.300 -0.040 0.000 0.850 24 R HN 0.363 nan 8.270 nan 0.000 0.433 25 K N 0.507 120.864 120.400 -0.073 0.000 2.057 25 K HA -0.154 4.165 4.320 -0.001 0.000 0.207 25 K C 2.099 178.678 176.600 -0.036 0.000 1.049 25 K CA 1.026 57.213 56.287 -0.167 0.000 0.931 25 K CB -0.261 32.020 32.500 -0.366 0.000 0.714 25 K HN 0.026 nan 8.250 nan 0.000 0.440 26 L N 1.048 122.320 121.223 0.080 0.000 2.046 26 L HA -0.153 4.187 4.340 -0.001 0.000 0.208 26 L C 2.002 178.913 176.870 0.068 0.000 1.077 26 L CA 1.488 56.415 54.840 0.145 0.000 0.747 26 L CB -0.320 41.780 42.059 0.069 0.000 0.896 26 L HN -0.105 nan 8.230 nan 0.000 0.432 27 V N -0.141 119.785 119.914 0.020 0.000 2.343 27 V HA -0.292 3.827 4.120 -0.001 0.000 0.247 27 V C 2.579 178.685 176.094 0.019 0.000 1.051 27 V CA 1.903 64.207 62.300 0.007 0.000 1.036 27 V CB -0.664 31.152 31.823 -0.011 0.000 0.654 27 V HN 0.621 nan 8.190 nan 0.000 0.451 28 E N 0.447 120.651 120.200 0.007 0.000 2.058 28 E HA -0.273 4.076 4.350 -0.001 0.000 0.194 28 E C 2.225 178.847 176.600 0.036 0.000 0.997 28 E CA 1.660 58.062 56.400 0.004 0.000 0.801 28 E CB -0.258 29.421 29.700 -0.034 0.000 0.746 28 E HN 0.556 nan 8.360 nan 0.000 0.450 29 A N 0.984 123.848 122.820 0.074 0.000 1.902 29 A HA -0.150 4.169 4.320 -0.001 0.000 0.217 29 A C 2.247 179.903 177.584 0.121 0.000 1.181 29 A CA 1.334 53.448 52.037 0.128 0.000 0.623 29 A CB -0.687 18.475 19.000 0.270 0.000 0.818 29 A HN 0.324 nan 8.150 nan 0.000 0.443 30 L N -0.898 120.392 121.223 0.113 0.000 2.046 30 L HA -0.242 4.097 4.340 -0.001 0.000 0.208 30 L C 2.738 179.721 176.870 0.188 0.000 1.077 30 L CA 1.283 56.226 54.840 0.172 0.000 0.747 30 L CB -0.784 41.290 42.059 0.026 0.000 0.896 30 L HN 0.479 nan 8.230 nan 0.000 0.432 31 C N -0.121 119.239 119.300 0.100 0.000 2.429 31 C HA -0.121 4.339 4.460 -0.001 0.000 0.277 31 C C 3.114 178.132 174.990 0.047 0.000 1.262 31 C CA 0.746 59.804 59.018 0.067 0.000 1.733 31 C CB -1.020 26.742 27.740 0.036 0.000 2.010 31 C HN 0.611 nan 8.230 nan 0.000 0.483 32 A N -0.013 122.836 122.820 0.047 0.000 2.067 32 A HA 0.220 4.540 4.320 -0.001 0.000 0.219 32 A C 2.036 179.632 177.584 0.020 0.000 1.158 32 A CA 1.627 53.682 52.037 0.029 0.000 0.661 32 A CB -0.454 18.564 19.000 0.029 0.000 0.801 32 A HN 0.599 nan 8.150 nan 0.000 0.452 33 A N -1.611 121.232 122.820 0.039 0.000 2.337 33 A HA 0.450 4.770 4.320 -0.001 0.000 0.227 33 A C 1.581 179.083 177.584 -0.136 0.000 1.259 33 A CA 0.931 52.962 52.037 -0.009 0.000 0.870 33 A CB -0.996 18.041 19.000 0.062 0.000 0.927 33 A HN 1.774 nan 8.150 nan 0.000 0.497 34 G N -0.715 108.032 108.800 -0.088 0.000 2.143 34 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.249 34 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.249 34 G C 0.072 174.888 174.900 -0.140 0.000 0.981 34 G CA 0.277 45.309 45.100 -0.115 0.000 0.665 34 G HN 0.685 nan 8.290 nan 0.000 0.528 35 H N -0.231 118.836 119.070 -0.005 0.000 2.562 35 H HA 0.367 4.923 4.556 -0.000 0.000 0.352 35 H C 0.823 176.146 175.328 -0.008 0.000 1.125 35 H CA -0.217 55.826 56.048 -0.007 0.000 1.379 35 H CB 0.955 30.712 29.762 -0.009 0.000 1.464 35 H HN 0.282 nan 8.280 nan 0.000 0.563 36 R N 1.561 122.136 120.500 0.125 0.000 2.220 36 R HA 0.460 4.800 4.340 -0.001 0.000 0.340 36 R C -1.200 175.128 176.300 0.048 0.000 1.076 36 R CA -0.370 55.768 56.100 0.062 0.000 0.920 36 R CB -0.169 30.153 30.300 0.037 0.000 1.062 36 R HN 0.682 nan 8.270 nan 0.000 0.469 37 A N 4.211 127.051 122.820 0.033 0.000 2.414 37 A HA 0.513 4.832 4.320 -0.001 0.000 0.306 37 A C -1.195 176.385 177.584 -0.007 0.000 1.054 37 A CA -0.763 51.275 52.037 0.002 0.000 0.724 37 A CB 1.638 20.634 19.000 -0.006 0.000 1.267 37 A HN 0.770 nan 8.150 nan 0.000 0.418 38 E N 0.148 120.336 120.200 -0.021 0.000 2.343 38 E HA 0.497 4.846 4.350 -0.001 0.000 0.270 38 E C -1.680 174.897 176.600 -0.038 0.000 0.895 38 E CA -0.915 55.470 56.400 -0.025 0.000 0.767 38 E CB 2.642 32.328 29.700 -0.024 0.000 1.248 38 E HN 0.500 nan 8.360 nan 0.000 0.440 39 L N 2.701 123.899 121.223 -0.042 0.000 2.282 39 L HA 0.437 4.777 4.340 -0.001 0.000 0.288 39 L C -1.732 175.090 176.870 -0.080 0.000 1.033 39 L CA -0.292 54.515 54.840 -0.055 0.000 0.807 39 L CB 0.557 42.587 42.059 -0.047 0.000 1.209 39 L HN 0.380 nan 8.230 nan 0.000 0.423 40 L N 5.209 126.370 121.223 -0.104 0.000 2.309 40 L HA 0.805 5.144 4.340 -0.001 0.000 0.261 40 L C -0.480 176.252 176.870 -0.230 0.000 1.021 40 L CA -0.526 54.202 54.840 -0.187 0.000 0.823 40 L CB 1.715 43.654 42.059 -0.200 0.000 1.366 40 L HN 0.701 nan 8.230 nan 0.000 0.423 41 R N 0.386 120.640 120.500 -0.410 0.000 2.739 41 R HA 0.642 4.981 4.340 -0.001 0.000 0.271 41 R C -2.216 173.690 176.300 -0.657 0.000 1.010 41 R CA -0.448 55.455 56.100 -0.328 0.000 0.897 41 R CB 1.253 31.465 30.300 -0.147 0.000 1.236 41 R HN 0.327 nan 8.270 nan 0.000 0.466 42 F N 1.523 121.533 119.950 0.101 0.000 2.556 42 F HA 0.530 5.057 4.527 -0.000 0.000 0.314 42 F C -2.000 173.885 175.800 0.143 0.000 1.106 42 F CA -2.120 55.955 58.000 0.126 0.000 0.911 42 F CB 2.412 41.494 39.000 0.137 0.000 1.190 42 F HN 0.360 nan 8.300 nan 0.000 0.448 43 P HA 0.060 nan 4.420 nan 0.000 0.275 43 P C -0.741 176.651 177.300 0.154 0.000 1.228 43 P CA -0.230 63.101 63.100 0.385 0.000 0.786 43 P CB 1.223 33.139 31.700 0.360 0.000 0.927 44 E N 2.477 122.756 120.200 0.131 0.000 1.996 44 E HA 0.085 4.435 4.350 -0.001 0.000 0.280 44 E C 0.531 177.149 176.600 0.029 0.000 1.092 44 E CA -0.067 56.322 56.400 -0.018 0.000 0.862 44 E CB -0.112 29.555 29.700 -0.055 0.000 1.066 44 E HN 0.196 nan 8.360 nan 0.000 0.396 45 R N 2.240 122.747 120.500 0.013 0.000 2.319 45 R HA 0.019 4.359 4.340 -0.001 0.000 0.204 45 R C 1.322 177.624 176.300 0.003 0.000 0.954 45 R CA 0.800 56.907 56.100 0.012 0.000 1.066 45 R CB 0.081 30.388 30.300 0.012 0.000 0.991 45 R HN 0.495 nan 8.270 nan 0.000 0.486 46 S N -0.567 115.133 115.700 0.000 0.000 2.478 46 S HA -0.054 4.416 4.470 -0.001 0.000 0.222 46 S C 1.325 175.928 174.600 0.006 0.000 1.008 46 S CA 0.206 58.406 58.200 -0.001 0.000 0.928 46 S CB -0.083 63.113 63.200 -0.007 0.000 0.781 46 S HN 0.277 nan 8.310 nan 0.000 0.518 47 T N 0.263 114.825 114.554 0.014 0.000 2.732 47 T HA 0.369 4.719 4.350 -0.001 0.000 0.287 47 T C 0.828 175.534 174.700 0.010 0.000 0.993 47 T CA -0.427 61.684 62.100 0.018 0.000 0.966 47 T CB 0.506 69.395 68.868 0.035 0.000 1.047 47 T HN 0.249 nan 8.240 nan 0.000 0.527 48 E N -0.123 120.083 120.200 0.010 0.000 2.077 48 E HA -0.073 4.277 4.350 -0.001 0.000 0.193 48 E C 2.063 178.660 176.600 -0.005 0.000 0.989 48 E CA 1.166 57.568 56.400 0.003 0.000 0.800 48 E CB -0.366 29.337 29.700 0.005 0.000 0.746 48 E HN 0.598 nan 8.360 nan 0.000 0.452 49 I N 0.827 121.396 120.570 -0.003 0.000 2.179 49 I HA -0.181 3.989 4.170 -0.001 0.000 0.242 49 I C 2.591 178.682 176.117 -0.044 0.000 1.088 49 I CA 1.184 62.471 61.300 -0.022 0.000 1.357 49 I CB -0.624 37.371 38.000 -0.008 0.000 1.051 49 I HN 0.180 nan 8.210 nan 0.000 0.409 50 G N 1.018 109.809 108.800 -0.015 0.000 2.469 50 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.220 50 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.220 50 G C 1.720 176.604 174.900 -0.026 0.000 1.136 50 G CA 0.722 45.812 45.100 -0.016 0.000 0.759 50 G HN 0.350 nan 8.290 nan 0.000 0.562 51 K N -0.111 120.279 120.400 -0.017 0.000 2.097 51 K HA 0.092 4.411 4.320 -0.001 0.000 0.205 51 K C 2.467 179.055 176.600 -0.021 0.000 1.050 51 K CA 0.648 56.926 56.287 -0.014 0.000 0.938 51 K CB -0.256 32.239 32.500 -0.008 0.000 0.718 51 K HN 0.291 nan 8.250 nan 0.000 0.442 52 L N 0.836 122.039 121.223 -0.035 0.000 2.083 52 L HA -0.181 4.159 4.340 -0.001 0.000 0.209 52 L C 2.304 179.143 176.870 -0.052 0.000 1.083 52 L CA 1.071 55.888 54.840 -0.038 0.000 0.752 52 L CB -0.490 41.536 42.059 -0.055 0.000 0.899 52 L HN 0.173 nan 8.230 nan 0.000 0.433 53 L N -1.145 120.007 121.223 -0.119 0.000 2.056 53 L HA -0.173 4.166 4.340 -0.001 0.000 0.207 53 L C 2.849 179.701 176.870 -0.031 0.000 1.078 53 L CA 1.088 55.813 54.840 -0.190 0.000 0.749 53 L CB -0.494 41.324 42.059 -0.402 0.000 0.901 53 L HN 0.213 nan 8.230 nan 0.000 0.433 54 S N -0.799 114.890 115.700 -0.020 0.000 2.368 54 S HA -0.225 4.245 4.470 -0.001 0.000 0.225 54 S C 2.316 176.917 174.600 0.001 0.000 1.030 54 S CA 1.798 60.000 58.200 0.002 0.000 0.999 54 S CB -0.177 63.023 63.200 -0.000 0.000 0.844 54 S HN 0.431 nan 8.310 nan 0.000 0.459 55 S N -0.551 115.153 115.700 0.008 0.000 2.368 55 S HA -0.157 4.313 4.470 -0.001 0.000 0.225 55 S C 1.738 176.350 174.600 0.020 0.000 1.030 55 S CA 1.470 59.676 58.200 0.009 0.000 0.999 55 S CB -0.757 62.452 63.200 0.015 0.000 0.844 55 S HN 0.743 nan 8.310 nan 0.000 0.459 56 Y N 1.879 122.132 120.300 -0.078 0.000 2.181 56 Y HA -0.012 4.538 4.550 -0.001 0.000 0.288 56 Y C 1.883 177.715 175.900 -0.113 0.000 1.146 56 Y CA 1.726 59.775 58.100 -0.085 0.000 1.164 56 Y CB -0.490 37.913 38.460 -0.095 0.000 0.982 56 Y HN 0.267 nan 8.280 nan 0.000 0.515 57 L N -0.079 121.049 121.223 -0.157 0.000 2.141 57 L HA -0.211 4.128 4.340 -0.001 0.000 0.209 57 L C 1.998 178.718 176.870 -0.250 0.000 1.094 57 L CA 1.361 56.033 54.840 -0.280 0.000 0.763 57 L CB -0.471 41.544 42.059 -0.074 0.000 0.908 57 L HN 0.288 nan 8.230 nan 0.000 0.437 58 Q N 0.199 119.909 119.800 -0.150 0.000 2.415 58 Q HA -0.010 4.330 4.340 -0.001 0.000 0.206 58 Q C 0.017 175.944 176.000 -0.122 0.000 0.946 58 Q CA -0.061 55.680 55.803 -0.102 0.000 0.951 58 Q CB 0.265 28.972 28.738 -0.052 0.000 1.026 58 Q HN 0.290 nan 8.270 nan 0.000 0.510 59 K N -0.444 119.838 120.400 -0.198 0.000 3.088 59 K HA -0.255 4.065 4.320 -0.001 0.000 0.273 59 K C 0.243 176.785 176.600 -0.097 0.000 1.111 59 K CA 0.900 57.079 56.287 -0.179 0.000 0.803 59 K CB -1.246 31.163 32.500 -0.151 0.000 1.226 59 K HN 0.258 nan 8.250 nan 0.000 0.485 60 K N 0.815 121.174 120.400 -0.069 0.000 2.400 60 K HA 0.009 4.329 4.320 -0.001 0.000 0.194 60 K C 0.606 177.199 176.600 -0.011 0.000 1.033 60 K CA 0.814 57.080 56.287 -0.034 0.000 1.021 60 K CB 0.421 32.907 32.500 -0.025 0.000 0.808 60 K HN 0.430 nan 8.250 nan 0.000 0.505 61 S N -0.015 115.686 115.700 0.001 0.000 2.550 61 S HA 0.360 4.829 4.470 -0.001 0.000 0.270 61 S C -1.643 173.016 174.600 0.098 0.000 1.145 61 S CA -1.233 56.994 58.200 0.046 0.000 0.852 61 S CB 2.178 65.416 63.200 0.063 0.000 1.119 61 S HN -0.135 nan 8.310 nan 0.000 0.465 62 D N 0.866 121.336 120.400 0.118 0.000 2.185 62 D HA 0.682 5.321 4.640 -0.001 0.000 0.247 62 D C -0.819 175.607 176.300 0.210 0.000 1.027 62 D CA -0.298 53.817 54.000 0.192 0.000 0.861 62 D CB 1.993 42.866 40.800 0.121 0.000 1.202 62 D HN 0.435 nan 8.370 nan 0.000 0.453 63 V N 1.543 121.620 119.914 0.272 0.000 2.638 63 V HA 0.125 4.244 4.120 -0.001 0.000 0.306 63 V C 0.268 176.397 176.094 0.057 0.000 1.052 63 V CA -0.980 61.354 62.300 0.057 0.000 0.885 63 V CB 2.239 33.953 31.823 -0.182 0.000 0.999 63 V HN 0.427 nan 8.190 nan 0.000 0.424 64 E N 2.642 122.888 120.200 0.077 0.000 2.529 64 E HA -0.073 4.277 4.350 -0.001 0.000 0.259 64 E C 0.415 177.101 176.600 0.143 0.000 0.966 64 E CA 0.223 56.701 56.400 0.131 0.000 0.937 64 E CB 0.936 30.721 29.700 0.141 0.000 0.923 64 E HN 0.652 nan 8.360 nan 0.000 0.468 65 D N 3.527 124.043 120.400 0.193 0.000 2.149 65 D HA -0.170 4.470 4.640 -0.001 0.000 0.198 65 D C 1.465 177.887 176.300 0.204 0.000 0.990 65 D CA 1.387 55.480 54.000 0.156 0.000 0.839 65 D CB -0.085 40.816 40.800 0.168 0.000 0.948 65 D HN 0.579 nan 8.370 nan 0.000 0.460 66 H N -0.242 119.058 119.070 0.385 0.000 2.357 66 H HA -0.004 4.552 4.556 -0.001 0.000 0.301 66 H C 2.230 177.806 175.328 0.413 0.000 1.082 66 H CA 1.374 57.708 56.048 0.477 0.000 1.342 66 H CB -0.266 29.675 29.762 0.299 0.000 1.389 66 H HN -0.035 nan 8.280 nan 0.000 0.511 67 S N -0.135 115.781 115.700 0.360 0.000 2.370 67 S HA -0.161 4.308 4.470 -0.001 0.000 0.226 67 S C 2.348 177.026 174.600 0.130 0.000 1.033 67 S CA 1.174 59.500 58.200 0.210 0.000 1.011 67 S CB -0.619 62.652 63.200 0.119 0.000 0.852 67 S HN 0.278 nan 8.310 nan 0.000 0.457 68 V N 1.118 121.064 119.914 0.053 0.000 2.515 68 V HA -0.101 4.018 4.120 -0.001 0.000 0.250 68 V C 2.229 178.421 176.094 0.164 0.000 1.058 68 V CA 2.574 64.820 62.300 -0.091 0.000 1.064 68 V CB -0.742 30.798 31.823 -0.471 0.000 0.675 68 V HN 0.768 nan 8.190 nan 0.000 0.461 69 H N -0.194 119.007 119.070 0.219 0.000 2.321 69 H HA -0.118 4.438 4.556 -0.000 0.000 0.300 69 H C 1.991 177.474 175.328 0.259 0.000 1.087 69 H CA 2.414 58.644 56.048 0.303 0.000 1.319 69 H CB -0.185 29.775 29.762 0.331 0.000 1.379 69 H HN 0.423 nan 8.280 nan 0.000 0.501 70 L N -0.284 121.089 121.223 0.249 0.000 2.141 70 L HA -0.136 4.203 4.340 -0.001 0.000 0.209 70 L C 2.417 179.320 176.870 0.055 0.000 1.094 70 L CA 0.709 55.624 54.840 0.125 0.000 0.763 70 L CB -0.337 41.831 42.059 0.180 0.000 0.908 70 L HN 0.320 nan 8.230 nan 0.000 0.437 71 L N -1.479 119.761 121.223 0.028 0.000 2.046 71 L HA -0.210 4.130 4.340 -0.001 0.000 0.208 71 L C 2.555 179.394 176.870 -0.052 0.000 1.077 71 L CA 1.230 56.041 54.840 -0.049 0.000 0.747 71 L CB -0.520 41.450 42.059 -0.148 0.000 0.896 71 L HN 0.100 nan 8.230 nan 0.000 0.432 72 F N -0.109 119.805 119.950 -0.060 0.000 2.095 72 F HA -0.288 4.239 4.527 -0.001 0.000 0.298 72 F C 3.043 178.761 175.800 -0.136 0.000 1.104 72 F CA 1.919 59.871 58.000 -0.079 0.000 1.232 72 F CB -0.844 38.100 39.000 -0.093 0.000 0.987 72 F HN 0.022 nan 8.300 nan 0.000 0.475 73 S N -0.337 115.363 115.700 0.001 0.000 2.368 73 S HA -0.150 4.319 4.470 -0.001 0.000 0.224 73 S C 2.292 176.946 174.600 0.091 0.000 1.029 73 S CA 1.065 59.237 58.200 -0.048 0.000 0.988 73 S CB -0.604 62.578 63.200 -0.030 0.000 0.838 73 S HN 0.297 nan 8.310 nan 0.000 0.462 74 A N 1.986 124.882 122.820 0.128 0.000 1.978 74 A HA -0.147 4.172 4.320 -0.001 0.000 0.220 74 A C 2.073 179.735 177.584 0.130 0.000 1.170 74 A CA 1.717 53.853 52.037 0.164 0.000 0.636 74 A CB -1.105 17.944 19.000 0.080 0.000 0.810 74 A HN 0.780 nan 8.150 nan 0.000 0.448 75 N N -0.673 118.073 118.700 0.076 0.000 2.364 75 N HA -0.146 4.593 4.740 -0.001 0.000 0.183 75 N C 1.885 177.459 175.510 0.107 0.000 1.022 75 N CA 1.001 54.120 53.050 0.115 0.000 0.883 75 N CB -0.037 38.531 38.487 0.135 0.000 0.965 75 N HN 0.558 nan 8.380 nan 0.000 0.438 76 R N -0.813 119.586 120.500 -0.168 0.000 2.075 76 R HA -0.011 4.329 4.340 -0.001 0.000 0.220 76 R C 1.940 178.090 176.300 -0.250 0.000 1.118 76 R CA 1.026 56.808 56.100 -0.530 0.000 0.986 76 R CB -0.368 29.310 30.300 -1.036 0.000 0.884 76 R HN 0.257 nan 8.270 nan 0.000 0.439 77 W N 2.453 123.671 121.300 -0.137 0.000 2.325 77 W HA -0.220 4.440 4.660 -0.001 0.000 0.299 77 W C 2.122 178.635 176.519 -0.010 0.000 1.215 77 W CA 1.577 58.879 57.345 -0.072 0.000 1.244 77 W CB -0.051 29.366 29.460 -0.071 0.000 1.140 77 W HN 0.314 nan 8.180 nan 0.000 0.523 78 E N -0.540 119.797 120.200 0.228 0.000 2.338 78 E HA -0.201 4.148 4.350 -0.001 0.000 0.197 78 E C 1.557 178.250 176.600 0.155 0.000 1.007 78 E CA 0.908 57.410 56.400 0.170 0.000 0.849 78 E CB -0.382 29.396 29.700 0.130 0.000 0.774 78 E HN 0.275 nan 8.360 nan 0.000 0.506 79 Q N 0.534 120.439 119.800 0.174 0.000 2.319 79 Q HA 0.106 4.446 4.340 -0.001 0.000 0.202 79 Q C 2.169 178.249 176.000 0.133 0.000 0.896 79 Q CA 0.157 56.066 55.803 0.177 0.000 0.942 79 Q CB 0.782 29.709 28.738 0.314 0.000 1.083 79 Q HN 0.233 nan 8.270 nan 0.000 0.510 80 V N 1.793 121.770 119.914 0.105 0.000 2.287 80 V HA -0.205 3.915 4.120 -0.001 0.000 0.248 80 V C -0.664 175.481 176.094 0.085 0.000 1.053 80 V CA 2.005 64.348 62.300 0.072 0.000 1.027 80 V CB -1.558 30.312 31.823 0.080 0.000 0.646 80 V HN 0.217 nan 8.190 nan 0.000 0.447 81 P HA -0.158 nan 4.420 nan 0.000 0.215 81 P C 1.911 179.246 177.300 0.057 0.000 1.153 81 P CA 1.171 64.317 63.100 0.075 0.000 0.853 81 P CB -0.083 31.661 31.700 0.075 0.000 0.788 82 L N -0.804 120.455 121.223 0.060 0.000 2.046 82 L HA -0.119 4.221 4.340 -0.001 0.000 0.208 82 L C 2.154 179.048 176.870 0.039 0.000 1.077 82 L CA 1.700 56.568 54.840 0.046 0.000 0.747 82 L CB -1.225 40.863 42.059 0.049 0.000 0.896 82 L HN -0.119 nan 8.230 nan 0.000 0.432 83 I N -0.563 120.037 120.570 0.050 0.000 2.179 83 I HA -0.331 3.838 4.170 -0.001 0.000 0.242 83 I C 2.452 178.579 176.117 0.016 0.000 1.088 83 I CA 1.485 62.806 61.300 0.035 0.000 1.357 83 I CB -0.320 37.710 38.000 0.050 0.000 1.051 83 I HN 0.251 nan 8.210 nan 0.000 0.409 84 K N 0.185 120.599 120.400 0.023 0.000 2.097 84 K HA -0.227 4.093 4.320 -0.001 0.000 0.206 84 K C 2.087 178.697 176.600 0.015 0.000 1.049 84 K CA 1.348 57.646 56.287 0.017 0.000 0.933 84 K CB -0.145 32.373 32.500 0.030 0.000 0.717 84 K HN 0.338 nan 8.250 nan 0.000 0.442 85 E N 1.385 121.597 120.200 0.020 0.000 2.047 85 E HA -0.190 4.160 4.350 -0.001 0.000 0.191 85 E C 1.723 178.329 176.600 0.010 0.000 0.987 85 E CA 1.251 57.661 56.400 0.016 0.000 0.799 85 E CB 0.212 29.924 29.700 0.020 0.000 0.752 85 E HN 0.158 nan 8.360 nan 0.000 0.449 86 K N 0.271 120.676 120.400 0.009 0.000 2.032 86 K HA -0.144 4.176 4.320 -0.001 0.000 0.209 86 K C 2.321 178.920 176.600 -0.002 0.000 1.048 86 K CA 1.357 57.646 56.287 0.002 0.000 0.927 86 K CB -0.167 32.333 32.500 0.000 0.000 0.712 86 K HN 0.176 nan 8.250 nan 0.000 0.441 87 L N 0.972 122.191 121.223 -0.007 0.000 2.046 87 L HA -0.205 4.134 4.340 -0.001 0.000 0.208 87 L C 2.606 179.472 176.870 -0.006 0.000 1.077 87 L CA 1.508 56.341 54.840 -0.013 0.000 0.747 87 L CB -0.676 41.371 42.059 -0.021 0.000 0.896 87 L HN 0.277 nan 8.230 nan 0.000 0.432 88 S N -0.907 114.793 115.700 -0.001 0.000 2.447 88 S HA -0.197 4.272 4.470 -0.001 0.000 0.233 88 S C 1.769 176.371 174.600 0.003 0.000 1.006 88 S CA 0.719 58.920 58.200 0.002 0.000 0.957 88 S CB -0.293 62.911 63.200 0.006 0.000 0.773 88 S HN 0.508 nan 8.310 nan 0.000 0.507 89 Q N 0.528 120.331 119.800 0.004 0.000 2.451 89 Q HA 0.297 4.636 4.340 -0.001 0.000 0.206 89 Q C 1.375 177.379 176.000 0.006 0.000 0.947 89 Q CA 0.396 56.202 55.803 0.005 0.000 0.937 89 Q CB 0.064 28.805 28.738 0.005 0.000 1.025 89 Q HN 0.816 nan 8.270 nan 0.000 0.511 90 G N -0.001 108.802 108.800 0.004 0.000 2.184 90 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.206 90 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.206 90 G C 0.036 174.942 174.900 0.010 0.000 0.995 90 G CA -0.153 44.952 45.100 0.009 0.000 0.651 90 G HN 0.164 nan 8.290 nan 0.000 0.511 91 V N 1.950 121.865 119.914 0.003 0.000 2.461 91 V HA 0.546 4.666 4.120 -0.001 0.000 0.275 91 V C 0.904 176.988 176.094 -0.017 0.000 1.047 91 V CA 0.093 62.393 62.300 -0.001 0.000 0.955 91 V CB 1.357 33.178 31.823 -0.003 0.000 0.988 91 V HN 0.248 nan 8.190 nan 0.000 0.471 92 T N 6.926 121.465 114.554 -0.026 0.000 2.817 92 T HA 0.539 4.888 4.350 -0.001 0.000 0.293 92 T C -0.183 174.483 174.700 -0.056 0.000 0.964 92 T CA -0.091 61.975 62.100 -0.056 0.000 1.085 92 T CB 0.313 69.126 68.868 -0.091 0.000 0.921 92 T HN 0.388 nan 8.240 nan 0.000 0.502 93 L N 3.702 124.884 121.223 -0.068 0.000 2.305 93 L HA 0.542 4.881 4.340 -0.001 0.000 0.284 93 L C -0.443 176.376 176.870 -0.085 0.000 1.013 93 L CA -1.062 53.738 54.840 -0.068 0.000 0.819 93 L CB 1.667 43.687 42.059 -0.064 0.000 1.227 93 L HN 0.310 nan 8.230 nan 0.000 0.417 94 V N 4.677 124.546 119.914 -0.073 0.000 2.333 94 V HA 0.314 4.433 4.120 -0.001 0.000 0.274 94 V C 0.039 176.095 176.094 -0.065 0.000 1.028 94 V CA -0.509 61.748 62.300 -0.071 0.000 0.851 94 V CB 1.758 33.549 31.823 -0.053 0.000 1.000 94 V HN 0.430 nan 8.190 nan 0.000 0.456 95 V N 3.839 123.714 119.914 -0.064 0.000 2.384 95 V HA 0.371 4.490 4.120 -0.001 0.000 0.287 95 V C -0.197 175.914 176.094 0.029 0.000 1.020 95 V CA -0.656 61.629 62.300 -0.026 0.000 0.850 95 V CB 1.887 33.690 31.823 -0.033 0.000 0.987 95 V HN 0.839 nan 8.190 nan 0.000 0.436 96 D N 6.140 126.559 120.400 0.031 0.000 2.411 96 D HA 0.401 5.041 4.640 -0.001 0.000 0.225 96 D C 0.255 176.653 176.300 0.164 0.000 1.156 96 D CA 0.027 54.068 54.000 0.068 0.000 0.874 96 D CB -0.024 40.788 40.800 0.020 0.000 1.034 96 D HN 0.595 nan 8.370 nan 0.000 0.502 97 R N 1.123 121.763 120.500 0.234 0.000 0.959 97 R HA -0.225 4.115 4.340 -0.001 0.000 0.432 97 R C -1.428 175.172 176.300 0.500 0.000 1.366 97 R CA 0.119 56.426 56.100 0.346 0.000 1.194 97 R CB -0.930 29.546 30.300 0.293 0.000 3.435 97 R HN 0.564 nan 8.270 nan 0.000 0.516 98 Y N -0.256 120.196 120.300 0.253 0.000 3.080 98 Y HA 0.546 5.096 4.550 -0.000 0.000 0.254 98 Y C 0.701 176.514 175.900 -0.145 0.000 2.152 98 Y CA 0.391 58.509 58.100 0.031 0.000 1.006 98 Y CB -0.068 38.392 38.460 -0.001 0.000 2.289 98 Y HN 0.579 nan 8.280 nan 0.000 0.403 99 A N 0.293 122.654 122.820 -0.766 0.000 2.019 99 A HA -0.075 4.244 4.320 -0.001 0.000 0.219 99 A C 1.691 179.086 177.584 -0.316 0.000 1.164 99 A CA 1.816 53.409 52.037 -0.740 0.000 0.644 99 A CB -1.206 17.123 19.000 -1.118 0.000 0.805 99 A HN 0.524 nan 8.150 nan 0.000 0.449 100 F N 0.156 120.261 119.950 0.259 0.000 2.146 100 F HA -0.093 4.433 4.527 -0.001 0.000 0.298 100 F C 2.755 178.752 175.800 0.328 0.000 1.096 100 F CA 1.388 59.666 58.000 0.462 0.000 1.275 100 F CB -0.905 38.498 39.000 0.672 0.000 1.008 100 F HN 0.095 nan 8.300 nan 0.000 0.480 101 S N 0.089 116.103 115.700 0.523 0.000 2.399 101 S HA -0.097 4.373 4.470 -0.001 0.000 0.231 101 S C 2.463 177.172 174.600 0.181 0.000 1.022 101 S CA 1.077 59.533 58.200 0.427 0.000 0.983 101 S CB -0.992 62.446 63.200 0.397 0.000 0.803 101 S HN 0.507 nan 8.310 nan 0.000 0.480 102 G N 1.057 109.883 108.800 0.043 0.000 2.421 102 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.216 102 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.216 102 G C 1.424 176.384 174.900 0.100 0.000 1.171 102 G CA 1.098 46.157 45.100 -0.069 0.000 0.775 102 G HN 0.442 nan 8.290 nan 0.000 0.543 103 V N 1.333 121.332 119.914 0.142 0.000 2.379 103 V HA -0.012 4.107 4.120 -0.001 0.000 0.245 103 V C 3.277 179.338 176.094 -0.055 0.000 1.044 103 V CA 1.815 64.185 62.300 0.116 0.000 1.036 103 V CB -0.674 31.211 31.823 0.104 0.000 0.664 103 V HN 0.459 nan 8.190 nan 0.000 0.453 104 A N -1.108 121.587 122.820 -0.208 0.000 1.930 104 A HA -0.191 4.128 4.320 -0.001 0.000 0.217 104 A C 2.045 179.319 177.584 -0.517 0.000 1.175 104 A CA 1.703 53.423 52.037 -0.529 0.000 0.627 104 A CB -0.622 17.583 19.000 -1.325 0.000 0.815 104 A HN 0.579 nan 8.150 nan 0.000 0.443 105 Y N -0.203 119.934 120.300 -0.272 0.000 2.314 105 Y HA -0.056 4.494 4.550 -0.000 0.000 0.294 105 Y C 2.855 178.610 175.900 -0.241 0.000 1.119 105 Y CA 1.713 59.675 58.100 -0.230 0.000 1.179 105 Y CB -0.477 37.867 38.460 -0.194 0.000 1.025 105 Y HN 0.238 nan 8.280 nan 0.000 0.541 106 T N -1.020 113.494 114.554 -0.066 0.000 2.942 106 T HA -0.071 4.279 4.350 -0.001 0.000 0.265 106 T C 2.165 176.646 174.700 -0.365 0.000 1.062 106 T CA 1.192 63.145 62.100 -0.244 0.000 1.139 106 T CB -0.638 68.129 68.868 -0.169 0.000 0.883 106 T HN 0.538 nan 8.240 nan 0.000 0.468 107 G N 0.876 109.535 108.800 -0.235 0.000 2.509 107 G HA2 0.065 4.025 3.960 -0.001 0.000 0.218 107 G HA3 0.065 4.025 3.960 -0.001 0.000 0.218 107 G C 1.550 176.293 174.900 -0.261 0.000 1.124 107 G CA 0.645 45.633 45.100 -0.186 0.000 0.776 107 G HN 0.554 nan 8.290 nan 0.000 0.547 108 A N -0.202 122.355 122.820 -0.439 0.000 2.206 108 A HA 0.265 4.585 4.320 -0.001 0.000 0.211 108 A C 1.265 178.551 177.584 -0.497 0.000 1.158 108 A CA 0.329 51.986 52.037 -0.634 0.000 0.761 108 A CB -0.001 18.204 19.000 -1.325 0.000 0.801 108 A HN 0.355 nan 8.150 nan 0.000 0.473 109 K N 1.087 121.333 120.400 -0.257 0.000 2.118 109 K HA 0.303 4.622 4.320 -0.001 0.000 0.264 109 K C -0.273 176.369 176.600 0.071 0.000 1.000 109 K CA -0.664 55.609 56.287 -0.024 0.000 0.929 109 K CB 0.768 33.280 32.500 0.021 0.000 1.021 109 K HN 0.151 nan 8.250 nan 0.000 0.463 110 E N 2.071 122.325 120.200 0.090 0.000 2.398 110 E HA -0.045 4.305 4.350 -0.001 0.000 0.263 110 E C -0.114 176.537 176.600 0.085 0.000 1.046 110 E CA 0.311 56.745 56.400 0.058 0.000 0.908 110 E CB 0.332 30.049 29.700 0.030 0.000 0.963 110 E HN 0.538 nan 8.360 nan 0.000 0.431 111 N N 1.216 119.915 118.700 -0.002 0.000 2.754 111 N HA -0.248 4.492 4.740 -0.001 0.000 0.248 111 N C -1.026 174.343 175.510 -0.236 0.000 1.093 111 N CA 0.810 53.792 53.050 -0.113 0.000 0.699 111 N CB -1.570 36.818 38.487 -0.165 0.000 1.016 111 N HN 0.280 nan 8.380 nan 0.000 0.552 112 F N 1.052 120.911 119.950 -0.151 0.000 2.382 112 F HA 0.266 4.793 4.527 -0.000 0.000 0.361 112 F C 0.950 176.695 175.800 -0.092 0.000 1.109 112 F CA -0.682 57.213 58.000 -0.176 0.000 1.031 112 F CB 1.072 39.955 39.000 -0.195 0.000 1.234 112 F HN -0.016 nan 8.300 nan 0.000 0.445 113 S N 3.353 119.097 115.700 0.074 0.000 2.584 113 S HA 0.240 4.710 4.470 -0.001 0.000 0.270 113 S C 1.169 175.831 174.600 0.104 0.000 1.346 113 S CA -0.661 57.581 58.200 0.071 0.000 1.018 113 S CB 0.922 64.156 63.200 0.057 0.000 0.899 113 S HN 0.703 nan 8.310 nan 0.000 0.542 114 L N 0.697 121.933 121.223 0.021 0.000 2.093 114 L HA -0.061 4.279 4.340 -0.001 0.000 0.208 114 L C 2.538 179.377 176.870 -0.052 0.000 1.085 114 L CA 1.775 56.597 54.840 -0.031 0.000 0.755 114 L CB -0.703 41.306 42.059 -0.084 0.000 0.904 114 L HN 0.885 nan 8.230 nan 0.000 0.435 115 D N -0.662 119.723 120.400 -0.026 0.000 2.104 115 D HA -0.301 4.338 4.640 -0.001 0.000 0.194 115 D C 2.011 178.323 176.300 0.021 0.000 0.994 115 D CA 1.498 55.474 54.000 -0.039 0.000 0.830 115 D CB -0.168 40.630 40.800 -0.003 0.000 0.959 115 D HN 0.322 nan 8.370 nan 0.000 0.452 116 W N 0.203 121.476 121.300 -0.045 0.000 2.381 116 W HA -0.146 4.514 4.660 -0.000 0.000 0.301 116 W C 2.236 178.763 176.519 0.013 0.000 1.205 116 W CA 1.189 58.532 57.345 -0.002 0.000 1.285 116 W CB -0.354 29.113 29.460 0.011 0.000 1.133 116 W HN 0.097 nan 8.180 nan 0.000 0.521 117 C N 0.534 119.970 119.300 0.226 0.000 2.435 117 C HA -0.096 4.364 4.460 -0.001 0.000 0.279 117 C C 2.467 177.502 174.990 0.075 0.000 1.321 117 C CA 1.237 60.289 59.018 0.057 0.000 1.752 117 C CB -1.188 26.575 27.740 0.039 0.000 1.959 117 C HN 0.307 nan 8.230 nan 0.000 0.500 118 K N 0.298 120.629 120.400 -0.115 0.000 2.097 118 K HA -0.126 4.194 4.320 -0.001 0.000 0.205 118 K C 2.298 178.889 176.600 -0.014 0.000 1.050 118 K CA 0.939 57.090 56.287 -0.228 0.000 0.938 118 K CB -0.158 31.919 32.500 -0.704 0.000 0.718 118 K HN 0.423 nan 8.250 nan 0.000 0.442 119 Q N 0.296 120.032 119.800 -0.107 0.000 2.096 119 Q HA -0.169 4.171 4.340 -0.001 0.000 0.208 119 Q C -0.734 175.268 176.000 0.004 0.000 0.993 119 Q CA 1.820 57.579 55.803 -0.073 0.000 0.862 119 Q CB -1.736 26.884 28.738 -0.195 0.000 0.915 119 Q HN 0.316 nan 8.270 nan 0.000 0.416 120 P HA -0.094 nan 4.420 nan 0.000 0.218 120 P C 0.462 177.923 177.300 0.270 0.000 1.148 120 P CA 1.248 64.380 63.100 0.053 0.000 0.822 120 P CB -0.039 31.661 31.700 0.001 0.000 0.784 121 D N -1.280 119.241 120.400 0.203 0.000 2.340 121 D HA 0.031 4.670 4.640 -0.001 0.000 0.220 121 D C 0.259 176.672 176.300 0.189 0.000 1.039 121 D CA 0.140 54.211 54.000 0.119 0.000 0.866 121 D CB -0.001 40.776 40.800 -0.038 0.000 0.913 121 D HN -0.012 nan 8.370 nan 0.000 0.523 122 V N 0.451 120.553 119.914 0.314 0.000 2.540 122 V HA 0.289 4.409 4.120 -0.001 0.000 0.297 122 V C 1.631 177.907 176.094 0.303 0.000 1.024 122 V CA 1.347 63.828 62.300 0.301 0.000 1.105 122 V CB 0.804 32.770 31.823 0.237 0.000 0.938 122 V HN 0.499 nan 8.190 nan 0.000 0.482 123 G N 3.919 112.840 108.800 0.201 0.000 2.195 123 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.224 123 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.224 123 G C 0.141 175.111 174.900 0.117 0.000 0.990 123 G CA -0.010 45.239 45.100 0.249 0.000 0.639 123 G HN 0.557 nan 8.290 nan 0.000 0.514 124 L N 1.500 122.566 121.223 -0.263 0.000 2.479 124 L HA 0.299 4.639 4.340 -0.001 0.000 0.270 124 L C -1.569 175.150 176.870 -0.252 0.000 1.236 124 L CA -1.601 52.875 54.840 -0.608 0.000 0.823 124 L CB 0.126 41.685 42.059 -0.833 0.000 1.098 124 L HN -0.077 nan 8.230 nan 0.000 0.500 125 P HA -0.038 nan 4.420 nan 0.000 0.261 125 P C -0.937 176.326 177.300 -0.062 0.000 1.183 125 P CA 0.257 63.311 63.100 -0.075 0.000 0.761 125 P CB 0.320 31.989 31.700 -0.051 0.000 0.785 126 K N 5.781 126.136 120.400 -0.074 0.000 2.276 126 K HA 0.290 4.609 4.320 -0.001 0.000 0.283 126 K C -2.450 174.091 176.600 -0.099 0.000 1.044 126 K CA -2.023 54.213 56.287 -0.085 0.000 0.944 126 K CB 0.187 32.642 32.500 -0.076 0.000 1.012 126 K HN 0.238 nan 8.250 nan 0.000 0.472 127 P HA 0.020 nan 4.420 nan 0.000 0.269 127 P C -0.358 176.854 177.300 -0.146 0.000 1.209 127 P CA -0.128 62.865 63.100 -0.178 0.000 0.776 127 P CB 0.612 32.192 31.700 -0.200 0.000 0.876 128 D N 0.910 121.227 120.400 -0.138 0.000 2.277 128 D HA 0.020 4.660 4.640 -0.001 0.000 0.208 128 D C 0.315 176.538 176.300 -0.129 0.000 0.962 128 D CA 1.228 55.162 54.000 -0.111 0.000 0.865 128 D CB 0.266 41.010 40.800 -0.093 0.000 0.939 128 D HN 0.111 nan 8.370 nan 0.000 0.510 129 L N 0.314 121.436 121.223 -0.168 0.000 2.543 129 L HA 0.273 4.613 4.340 -0.001 0.000 0.265 129 L C -1.670 175.046 176.870 -0.257 0.000 0.945 129 L CA -0.630 54.101 54.840 -0.181 0.000 0.869 129 L CB 2.411 44.393 42.059 -0.129 0.000 1.294 129 L HN -0.362 nan 8.230 nan 0.000 0.405 130 V N 6.256 125.951 119.914 -0.365 0.000 2.325 130 V HA 0.419 4.539 4.120 -0.001 0.000 0.280 130 V C -0.043 175.890 176.094 -0.269 0.000 1.016 130 V CA -0.476 61.516 62.300 -0.513 0.000 0.818 130 V CB 1.240 32.273 31.823 -1.316 0.000 1.019 130 V HN 0.620 nan 8.190 nan 0.000 0.434 131 L N 5.001 126.153 121.223 -0.117 0.000 2.360 131 L HA 0.420 4.760 4.340 -0.001 0.000 0.276 131 L C -0.420 176.512 176.870 0.104 0.000 1.121 131 L CA 0.071 54.913 54.840 0.005 0.000 0.845 131 L CB 0.471 42.514 42.059 -0.026 0.000 1.143 131 L HN 0.533 nan 8.230 nan 0.000 0.452 132 F N 4.482 124.457 119.950 0.041 0.000 2.361 132 F HA 0.407 4.933 4.527 -0.000 0.000 0.364 132 F C -0.403 175.376 175.800 -0.035 0.000 1.117 132 F CA -0.810 57.196 58.000 0.009 0.000 1.071 132 F CB 0.977 40.008 39.000 0.051 0.000 1.188 132 F HN 0.182 nan 8.300 nan 0.000 0.464 133 L N 5.952 126.834 121.223 -0.568 0.000 2.395 133 L HA 0.199 4.539 4.340 -0.001 0.000 0.268 133 L C 0.250 176.798 176.870 -0.537 0.000 1.223 133 L CA 0.418 55.013 54.840 -0.408 0.000 1.093 133 L CB -0.125 41.762 42.059 -0.287 0.000 1.349 133 L HN 0.595 nan 8.230 nan 0.000 0.427 134 Q N 4.316 123.942 119.800 -0.289 0.000 2.297 134 Q HA 0.591 4.931 4.340 -0.001 0.000 0.267 134 Q C -0.931 175.044 176.000 -0.042 0.000 1.006 134 Q CA -0.096 55.653 55.803 -0.089 0.000 0.896 134 Q CB 0.646 29.474 28.738 0.150 0.000 1.186 134 Q HN 0.617 nan 8.270 nan 0.000 0.392 135 L N 0.553 121.769 121.223 -0.012 0.000 2.653 135 L HA 0.451 4.791 4.340 -0.001 0.000 0.257 135 L C -1.358 175.538 176.870 0.043 0.000 0.969 135 L CA -1.317 53.528 54.840 0.007 0.000 0.869 135 L CB 1.866 43.914 42.059 -0.018 0.000 1.439 135 L HN 0.503 nan 8.230 nan 0.000 0.414 136 Q N 1.846 121.670 119.800 0.040 0.000 2.311 136 Q HA 0.238 4.578 4.340 -0.001 0.000 0.272 136 Q C 0.908 176.938 176.000 0.049 0.000 1.012 136 Q CA -0.138 55.694 55.803 0.049 0.000 0.891 136 Q CB 1.898 30.656 28.738 0.033 0.000 1.201 136 Q HN 0.619 nan 8.270 nan 0.000 0.391 137 L N 1.854 123.122 121.223 0.075 0.000 2.197 137 L HA -0.316 4.024 4.340 -0.001 0.000 0.215 137 L C 2.128 179.028 176.870 0.050 0.000 1.095 137 L CA 1.324 56.216 54.840 0.087 0.000 0.764 137 L CB -0.475 41.660 42.059 0.127 0.000 0.897 137 L HN 0.817 nan 8.230 nan 0.000 0.436 138 A N -0.343 122.499 122.820 0.036 0.000 1.930 138 A HA -0.191 4.129 4.320 -0.001 0.000 0.217 138 A C 1.918 179.497 177.584 -0.008 0.000 1.175 138 A CA 1.739 53.785 52.037 0.015 0.000 0.627 138 A CB -0.328 18.683 19.000 0.018 0.000 0.815 138 A HN 0.355 nan 8.150 nan 0.000 0.443 139 D N 0.181 120.579 120.400 -0.004 0.000 2.149 139 D HA 0.013 4.653 4.640 -0.001 0.000 0.201 139 D C 2.162 178.441 176.300 -0.035 0.000 0.972 139 D CA 1.347 55.337 54.000 -0.017 0.000 0.835 139 D CB -0.417 40.378 40.800 -0.009 0.000 0.966 139 D HN 0.416 nan 8.370 nan 0.000 0.476 140 A N 1.127 123.929 122.820 -0.030 0.000 1.972 140 A HA -0.000 4.320 4.320 -0.001 0.000 0.219 140 A C 2.260 179.768 177.584 -0.126 0.000 1.169 140 A CA 1.726 53.732 52.037 -0.051 0.000 0.635 140 A CB -0.473 18.521 19.000 -0.010 0.000 0.810 140 A HN 0.220 nan 8.150 nan 0.000 0.446 141 A N -0.270 122.463 122.820 -0.144 0.000 2.121 141 A HA -0.067 4.253 4.320 -0.001 0.000 0.218 141 A C 1.976 179.448 177.584 -0.186 0.000 1.154 141 A CA 1.499 53.385 52.037 -0.252 0.000 0.679 141 A CB -0.297 18.604 19.000 -0.165 0.000 0.795 141 A HN 0.562 nan 8.150 nan 0.000 0.458 142 K N -0.328 120.005 120.400 -0.112 0.000 2.305 142 K HA 0.029 4.348 4.320 -0.001 0.000 0.199 142 K C 0.416 176.966 176.600 -0.083 0.000 1.047 142 K CA 0.266 56.505 56.287 -0.081 0.000 0.976 142 K CB 0.056 32.526 32.500 -0.050 0.000 0.765 142 K HN 0.318 nan 8.250 nan 0.000 0.474 143 R N 1.847 122.291 120.500 -0.093 0.000 3.641 143 R HA 0.061 4.400 4.340 -0.001 0.000 0.189 143 R C 0.544 176.787 176.300 -0.095 0.000 1.706 143 R CA 0.189 56.243 56.100 -0.078 0.000 1.311 143 R CB -0.587 29.674 30.300 -0.065 0.000 1.330 143 R HN 0.314 nan 8.270 nan 0.000 0.727 144 G N 0.851 109.601 108.800 -0.083 0.000 2.562 144 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.250 144 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.250 144 G C -0.402 174.424 174.900 -0.122 0.000 1.269 144 G CA -0.363 44.689 45.100 -0.080 0.000 0.919 144 G HN 0.665 nan 8.290 nan 0.000 0.574 145 A N -1.209 121.548 122.820 -0.106 0.000 2.282 145 A HA 0.833 5.153 4.320 -0.001 0.000 0.324 145 A C -0.273 177.233 177.584 -0.130 0.000 1.119 145 A CA -0.424 51.539 52.037 -0.124 0.000 0.880 145 A CB 0.831 19.802 19.000 -0.048 0.000 1.294 145 A HN 1.169 nan 8.150 nan 0.000 0.493 146 F N 0.655 120.568 119.950 -0.062 0.000 2.459 146 F HA 0.422 4.948 4.527 -0.001 0.000 0.346 146 F C 1.487 177.167 175.800 -0.200 0.000 1.128 146 F CA 0.781 58.734 58.000 -0.079 0.000 1.268 146 F CB 0.652 39.627 39.000 -0.041 0.000 1.161 146 F HN 0.688 nan 8.300 nan 0.000 0.583 147 G N 0.949 109.788 108.800 0.065 0.000 2.611 147 G HA2 0.078 4.038 3.960 -0.001 0.000 0.273 147 G HA3 0.078 4.038 3.960 -0.001 0.000 0.273 147 G C -0.207 174.537 174.900 -0.259 0.000 1.305 147 G CA -0.401 44.613 45.100 -0.144 0.000 1.010 147 G HN 0.821 nan 8.290 nan 0.000 0.509 148 H N -0.928 118.159 119.070 0.029 0.000 2.505 148 H HA 0.246 4.802 4.556 -0.001 0.000 0.289 148 H C 0.662 175.951 175.328 -0.066 0.000 1.052 148 H CA -0.221 55.819 56.048 -0.012 0.000 1.156 148 H CB 0.391 30.144 29.762 -0.015 0.000 1.507 148 H HN 0.415 nan 8.280 nan 0.000 0.548 149 E N 1.330 121.525 120.200 -0.009 0.000 2.371 149 E HA 0.125 4.474 4.350 -0.001 0.000 0.257 149 E C 0.321 176.805 176.600 -0.192 0.000 1.134 149 E CA -0.664 55.680 56.400 -0.094 0.000 0.919 149 E CB 1.246 30.895 29.700 -0.086 0.000 1.025 149 E HN 0.298 nan 8.360 nan 0.000 0.438 150 R N 0.683 120.969 120.500 -0.358 0.000 2.734 150 R HA -0.106 4.234 4.340 -0.001 0.000 0.266 150 R C -0.389 175.606 176.300 -0.508 0.000 1.044 150 R CA 0.365 56.141 56.100 -0.540 0.000 1.128 150 R CB 0.169 29.931 30.300 -0.897 0.000 1.010 150 R HN 0.619 nan 8.270 nan 0.000 0.461 151 Y N -1.502 118.539 120.300 -0.431 0.000 4.894 151 Y HA -0.255 4.295 4.550 -0.001 0.000 0.270 151 Y C -0.324 175.424 175.900 -0.254 0.000 0.930 151 Y CA 0.914 58.687 58.100 -0.544 0.000 1.814 151 Y CB -1.700 36.529 38.460 -0.384 0.000 1.235 151 Y HN 0.723 nan 8.280 nan 0.000 0.480 152 E N 2.212 122.321 120.200 -0.152 0.000 2.110 152 E HA 0.334 4.683 4.350 -0.001 0.000 0.300 152 E C 0.126 176.171 176.600 -0.926 0.000 1.278 152 E CA 0.100 56.295 56.400 -0.342 0.000 1.365 152 E CB -0.442 29.195 29.700 -0.104 0.000 1.283 152 E HN 0.647 nan 8.360 nan 0.000 0.490 153 N N -2.274 115.896 118.700 -0.884 0.000 2.591 153 N HA 0.215 4.955 4.740 -0.001 0.000 0.263 153 N C 0.801 176.082 175.510 -0.383 0.000 1.308 153 N CA -0.764 51.793 53.050 -0.822 0.000 0.837 153 N CB 0.812 39.129 38.487 -0.282 0.000 1.548 153 N HN -0.023 nan 8.380 nan 0.000 0.493 154 G N 0.192 108.958 108.800 -0.057 0.000 2.491 154 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.218 154 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.218 154 G C 1.296 176.278 174.900 0.137 0.000 1.180 154 G CA 1.436 46.653 45.100 0.196 0.000 0.774 154 G HN 0.856 nan 8.290 nan 0.000 0.562 155 A N 0.008 122.889 122.820 0.100 0.000 1.902 155 A HA 0.051 4.371 4.320 -0.001 0.000 0.217 155 A C 2.234 179.865 177.584 0.080 0.000 1.181 155 A CA 1.663 53.749 52.037 0.082 0.000 0.623 155 A CB -0.548 18.497 19.000 0.074 0.000 0.818 155 A HN 0.391 nan 8.150 nan 0.000 0.443 156 F N 0.312 120.253 119.950 -0.015 0.000 2.146 156 F HA -0.156 4.371 4.527 -0.001 0.000 0.298 156 F C 2.569 178.343 175.800 -0.043 0.000 1.096 156 F CA 1.882 59.862 58.000 -0.033 0.000 1.275 156 F CB -0.026 38.974 39.000 -0.001 0.000 1.008 156 F HN 0.187 nan 8.300 nan 0.000 0.480 157 Q N 0.248 120.190 119.800 0.236 0.000 2.119 157 Q HA -0.202 4.138 4.340 -0.001 0.000 0.201 157 Q C 2.220 178.269 176.000 0.081 0.000 0.972 157 Q CA 1.277 57.201 55.803 0.202 0.000 0.847 157 Q CB -0.588 28.333 28.738 0.305 0.000 0.903 157 Q HN 0.518 nan 8.270 nan 0.000 0.433 158 E N 0.935 121.173 120.200 0.064 0.000 2.106 158 E HA -0.146 4.204 4.350 -0.001 0.000 0.192 158 E C 1.926 178.497 176.600 -0.049 0.000 0.984 158 E CA 0.712 57.133 56.400 0.036 0.000 0.806 158 E CB 0.179 29.904 29.700 0.042 0.000 0.750 158 E HN 0.297 nan 8.360 nan 0.000 0.458 159 R N 0.001 120.405 120.500 -0.160 0.000 2.092 159 R HA -0.039 4.301 4.340 -0.001 0.000 0.231 159 R C 2.429 178.533 176.300 -0.327 0.000 1.119 159 R CA 1.048 56.992 56.100 -0.260 0.000 0.970 159 R CB -0.279 29.789 30.300 -0.386 0.000 0.864 159 R HN 0.071 nan 8.270 nan 0.000 0.440 160 A N 1.508 124.062 122.820 -0.443 0.000 1.902 160 A HA -0.170 4.150 4.320 -0.001 0.000 0.217 160 A C 2.086 179.541 177.584 -0.214 0.000 1.181 160 A CA 1.120 52.828 52.037 -0.548 0.000 0.623 160 A CB -0.527 17.928 19.000 -0.908 0.000 0.818 160 A HN 0.226 nan 8.150 nan 0.000 0.443 161 L N 0.512 121.764 121.223 0.048 0.000 2.012 161 L HA -0.208 4.132 4.340 -0.001 0.000 0.210 161 L C 2.515 179.525 176.870 0.234 0.000 1.073 161 L CA 2.199 57.218 54.840 0.297 0.000 0.748 161 L CB -0.694 41.530 42.059 0.274 0.000 0.891 161 L HN 0.414 nan 8.230 nan 0.000 0.431 162 R N -1.212 119.341 120.500 0.090 0.000 2.105 162 R HA -0.186 4.154 4.340 -0.001 0.000 0.239 162 R C 2.273 178.578 176.300 0.008 0.000 1.135 162 R CA 1.667 57.801 56.100 0.057 0.000 0.967 162 R CB -1.505 28.778 30.300 -0.028 0.000 0.861 162 R HN 0.456 nan 8.270 nan 0.000 0.442 163 C N 0.260 119.504 119.300 -0.093 0.000 2.440 163 C HA -0.022 4.438 4.460 -0.001 0.000 0.278 163 C C 2.458 177.381 174.990 -0.111 0.000 1.295 163 C CA 0.103 59.034 59.018 -0.144 0.000 1.738 163 C CB -1.070 26.516 27.740 -0.257 0.000 1.987 163 C HN 0.317 nan 8.230 nan 0.000 0.492 164 F N 0.863 120.737 119.950 -0.127 0.000 2.120 164 F HA -0.176 4.350 4.527 -0.001 0.000 0.300 164 F C 2.366 177.860 175.800 -0.510 0.000 1.095 164 F CA 2.087 59.933 58.000 -0.257 0.000 1.249 164 F CB -1.106 37.734 39.000 -0.267 0.000 0.995 164 F HN 0.386 nan 8.300 nan 0.000 0.480 165 H N -1.136 117.858 119.070 -0.128 0.000 2.387 165 H HA -0.154 4.402 4.556 -0.000 0.000 0.299 165 H C 2.283 177.479 175.328 -0.220 0.000 1.099 165 H CA 1.505 57.410 56.048 -0.238 0.000 1.315 165 H CB 0.005 29.673 29.762 -0.156 0.000 1.380 165 H HN 0.140 nan 8.280 nan 0.000 0.513 166 Q N 0.302 120.067 119.800 -0.059 0.000 2.079 166 Q HA -0.094 4.245 4.340 -0.001 0.000 0.200 166 Q C 2.462 178.402 176.000 -0.100 0.000 0.974 166 Q CA 0.915 56.673 55.803 -0.074 0.000 0.840 166 Q CB -0.192 28.510 28.738 -0.060 0.000 0.898 166 Q HN 0.529 nan 8.270 nan 0.000 0.430 167 L N -0.308 120.860 121.223 -0.092 0.000 2.201 167 L HA -0.090 4.249 4.340 -0.001 0.000 0.212 167 L C 2.234 178.986 176.870 -0.196 0.000 1.105 167 L CA 0.619 55.473 54.840 0.024 0.000 0.775 167 L CB -0.292 41.928 42.059 0.268 0.000 0.913 167 L HN 0.203 nan 8.230 nan 0.000 0.440 168 M N -0.657 118.586 119.600 -0.596 0.000 2.686 168 M HA -0.093 4.387 4.480 -0.001 0.000 0.246 168 M C 1.511 177.514 176.300 -0.495 0.000 1.096 168 M CA 1.052 55.723 55.300 -1.048 0.000 1.076 168 M CB 0.026 31.906 32.600 -1.200 0.000 1.504 168 M HN 0.094 nan 8.290 nan 0.000 0.524 169 K N -0.525 119.737 120.400 -0.229 0.000 2.426 169 K HA -0.006 4.314 4.320 -0.001 0.000 0.193 169 K C 0.246 176.845 176.600 -0.002 0.000 1.028 169 K CA 0.127 56.355 56.287 -0.098 0.000 1.047 169 K CB 0.041 32.499 32.500 -0.069 0.000 0.821 169 K HN 0.119 nan 8.250 nan 0.000 0.513 170 D N 1.545 121.991 120.400 0.078 0.000 2.359 170 D HA -0.005 4.635 4.640 -0.001 0.000 0.250 170 D C 0.180 176.631 176.300 0.251 0.000 1.264 170 D CA 0.384 54.510 54.000 0.210 0.000 0.911 170 D CB 1.043 42.075 40.800 0.386 0.000 1.056 170 D HN -0.115 nan 8.370 nan 0.000 0.499 171 T N 1.975 116.630 114.554 0.169 0.000 3.160 171 T HA -0.092 4.258 4.350 -0.001 0.000 0.257 171 T C 1.835 176.640 174.700 0.175 0.000 1.147 171 T CA 1.305 63.503 62.100 0.163 0.000 1.064 171 T CB -0.101 68.826 68.868 0.098 0.000 0.949 171 T HN 0.613 nan 8.240 nan 0.000 0.526 172 T N -0.041 114.634 114.554 0.201 0.000 2.929 172 T HA 0.098 4.448 4.350 -0.001 0.000 0.271 172 T C 0.663 175.452 174.700 0.148 0.000 1.085 172 T CA 0.544 62.745 62.100 0.168 0.000 1.125 172 T CB -0.291 68.691 68.868 0.190 0.000 0.874 172 T HN 0.232 nan 8.240 nan 0.000 0.494 173 L N 1.735 123.081 121.223 0.204 0.000 2.344 173 L HA 0.468 4.808 4.340 -0.001 0.000 0.272 173 L C 0.367 177.249 176.870 0.018 0.000 1.035 173 L CA -1.018 53.853 54.840 0.051 0.000 0.807 173 L CB 1.141 43.139 42.059 -0.101 0.000 1.237 173 L HN -0.019 nan 8.230 nan 0.000 0.442 174 N N 1.726 120.363 118.700 -0.105 0.000 2.895 174 N HA 0.070 4.810 4.740 -0.001 0.000 0.277 174 N C -1.253 174.185 175.510 -0.119 0.000 1.185 174 N CA -0.336 52.678 53.050 -0.060 0.000 1.106 174 N CB -0.043 38.406 38.487 -0.064 0.000 1.422 174 N HN 0.269 nan 8.380 nan 0.000 0.521 175 W N 2.781 124.042 121.300 -0.064 0.000 2.238 175 W HA 0.338 4.998 4.660 -0.000 0.000 0.321 175 W C 0.421 176.911 176.519 -0.048 0.000 1.293 175 W CA -0.420 56.874 57.345 -0.084 0.000 1.204 175 W CB 0.834 30.233 29.460 -0.101 0.000 1.167 175 W HN -0.035 nan 8.180 nan 0.000 0.553 176 K N 4.489 125.016 120.400 0.211 0.000 2.471 176 K HA 0.359 4.679 4.320 -0.001 0.000 0.252 176 K C -0.566 176.136 176.600 0.170 0.000 0.938 176 K CA -0.988 55.383 56.287 0.140 0.000 0.796 176 K CB 1.743 34.278 32.500 0.059 0.000 1.161 176 K HN 0.256 nan 8.250 nan 0.000 0.425 177 M N 2.548 122.236 119.600 0.146 0.000 2.185 177 M HA 0.268 4.747 4.480 -0.001 0.000 0.357 177 M C 0.027 176.384 176.300 0.096 0.000 1.260 177 M CA -0.702 54.693 55.300 0.158 0.000 1.124 177 M CB 0.497 33.176 32.600 0.131 0.000 1.600 177 M HN 0.161 nan 8.290 nan 0.000 0.467 178 V N 2.462 122.422 119.914 0.078 0.000 2.495 178 V HA 0.193 4.313 4.120 -0.001 0.000 0.298 178 V C -0.116 175.985 176.094 0.012 0.000 1.031 178 V CA -0.992 61.323 62.300 0.025 0.000 0.871 178 V CB 1.963 33.782 31.823 -0.007 0.000 0.988 178 V HN 0.711 nan 8.190 nan 0.000 0.432 179 D N 4.022 124.429 120.400 0.011 0.000 2.455 179 D HA 0.248 4.888 4.640 -0.001 0.000 0.234 179 D C 1.006 177.299 176.300 -0.011 0.000 1.224 179 D CA 0.161 54.165 54.000 0.007 0.000 0.999 179 D CB 1.282 42.088 40.800 0.010 0.000 1.072 179 D HN 0.660 nan 8.370 nan 0.000 0.514 180 A N 2.682 125.483 122.820 -0.031 0.000 2.239 180 A HA -0.075 4.245 4.320 -0.001 0.000 0.209 180 A C 2.014 179.581 177.584 -0.028 0.000 1.171 180 A CA 0.896 52.907 52.037 -0.043 0.000 0.768 180 A CB -0.298 18.649 19.000 -0.088 0.000 0.790 180 A HN 0.521 nan 8.150 nan 0.000 0.478 181 S N -0.266 115.424 115.700 -0.016 0.000 2.522 181 S HA 0.034 4.504 4.470 -0.001 0.000 0.227 181 S C 0.910 175.505 174.600 -0.008 0.000 0.986 181 S CA 0.075 58.268 58.200 -0.011 0.000 0.929 181 S CB -0.152 63.046 63.200 -0.004 0.000 0.769 181 S HN 0.569 nan 8.310 nan 0.000 0.529 182 K N 2.015 122.412 120.400 -0.006 0.000 2.273 182 K HA 0.317 4.636 4.320 -0.001 0.000 0.240 182 K C 0.768 177.367 176.600 -0.001 0.000 1.056 182 K CA 0.064 56.350 56.287 -0.002 0.000 0.910 182 K CB 0.108 32.609 32.500 0.001 0.000 1.196 182 K HN 0.389 nan 8.250 nan 0.000 0.509 183 S N -0.457 115.244 115.700 0.003 0.000 2.596 183 S HA 0.073 4.543 4.470 -0.001 0.000 0.260 183 S C 1.505 176.111 174.600 0.011 0.000 1.336 183 S CA -0.486 57.717 58.200 0.004 0.000 0.993 183 S CB 0.171 63.375 63.200 0.006 0.000 0.923 183 S HN 0.514 nan 8.310 nan 0.000 0.567 184 I N 0.734 121.309 120.570 0.008 0.000 2.226 184 I HA -0.139 4.030 4.170 -0.001 0.000 0.245 184 I C 2.606 178.751 176.117 0.046 0.000 1.100 184 I CA 1.365 62.674 61.300 0.014 0.000 1.374 184 I CB -0.380 37.615 38.000 -0.007 0.000 1.057 184 I HN 0.671 nan 8.210 nan 0.000 0.413 185 E N 0.819 121.045 120.200 0.044 0.000 2.106 185 E HA -0.142 4.208 4.350 -0.001 0.000 0.192 185 E C 2.305 178.962 176.600 0.096 0.000 0.984 185 E CA 1.343 57.793 56.400 0.084 0.000 0.806 185 E CB -0.177 29.553 29.700 0.050 0.000 0.750 185 E HN 0.483 nan 8.360 nan 0.000 0.458 186 A N 0.897 123.747 122.820 0.050 0.000 1.898 186 A HA -0.100 4.220 4.320 -0.001 0.000 0.216 186 A C 2.588 180.185 177.584 0.022 0.000 1.181 186 A CA 1.193 53.247 52.037 0.028 0.000 0.620 186 A CB -0.589 18.420 19.000 0.014 0.000 0.819 186 A HN 0.122 nan 8.150 nan 0.000 0.442 187 V N -0.152 119.781 119.914 0.032 0.000 2.343 187 V HA -0.282 3.837 4.120 -0.001 0.000 0.247 187 V C 2.511 178.627 176.094 0.037 0.000 1.051 187 V CA 2.509 64.823 62.300 0.022 0.000 1.036 187 V CB -1.057 30.777 31.823 0.018 0.000 0.654 187 V HN 0.864 nan 8.190 nan 0.000 0.451 188 H N 0.753 119.812 119.070 -0.018 0.000 2.352 188 H HA -0.206 4.350 4.556 -0.001 0.000 0.299 188 H C 2.178 177.497 175.328 -0.015 0.000 1.097 188 H CA 2.307 58.344 56.048 -0.018 0.000 1.311 188 H CB -0.093 29.660 29.762 -0.015 0.000 1.377 188 H HN 0.440 nan 8.280 nan 0.000 0.504 189 E N 0.289 120.367 120.200 -0.202 0.000 2.077 189 E HA -0.146 4.204 4.350 -0.001 0.000 0.193 189 E C 1.707 178.200 176.600 -0.179 0.000 0.989 189 E CA 1.656 57.908 56.400 -0.246 0.000 0.800 189 E CB -0.350 29.295 29.700 -0.092 0.000 0.746 189 E HN 0.557 nan 8.360 nan 0.000 0.452 190 D N -0.071 120.266 120.400 -0.104 0.000 2.104 190 D HA -0.160 4.479 4.640 -0.001 0.000 0.194 190 D C 2.020 178.269 176.300 -0.085 0.000 0.994 190 D CA 1.232 55.189 54.000 -0.071 0.000 0.830 190 D CB -0.233 40.545 40.800 -0.038 0.000 0.959 190 D HN 0.311 nan 8.370 nan 0.000 0.452 191 I N 0.233 120.743 120.570 -0.099 0.000 2.315 191 I HA -0.192 3.978 4.170 -0.001 0.000 0.248 191 I C 2.589 178.632 176.117 -0.124 0.000 1.117 191 I CA 0.665 61.913 61.300 -0.087 0.000 1.404 191 I CB -0.078 37.894 38.000 -0.047 0.000 1.071 191 I HN -0.070 nan 8.210 nan 0.000 0.419 192 R N 0.621 120.986 120.500 -0.225 0.000 2.081 192 R HA -0.138 4.201 4.340 -0.001 0.000 0.235 192 R C 2.310 178.533 176.300 -0.129 0.000 1.131 192 R CA 1.441 57.411 56.100 -0.216 0.000 0.960 192 R CB -0.110 29.968 30.300 -0.369 0.000 0.856 192 R HN 0.146 nan 8.270 nan 0.000 0.436 193 V N 1.458 121.301 119.914 -0.118 0.000 2.295 193 V HA -0.263 3.857 4.120 -0.001 0.000 0.246 193 V C 2.390 178.450 176.094 -0.057 0.000 1.049 193 V CA 1.717 63.975 62.300 -0.071 0.000 1.024 193 V CB -0.407 31.381 31.823 -0.060 0.000 0.648 193 V HN 0.337 nan 8.190 nan 0.000 0.447 194 L N -0.198 120.989 121.223 -0.060 0.000 2.042 194 L HA -0.182 4.157 4.340 -0.001 0.000 0.210 194 L C 2.633 179.465 176.870 -0.063 0.000 1.076 194 L CA 1.809 56.619 54.840 -0.051 0.000 0.749 194 L CB -0.673 41.359 42.059 -0.044 0.000 0.893 194 L HN 0.307 nan 8.230 nan 0.000 0.432 195 S N -0.714 114.937 115.700 -0.080 0.000 2.368 195 S HA -0.162 4.308 4.470 -0.001 0.000 0.225 195 S C 1.851 176.383 174.600 -0.114 0.000 1.030 195 S CA 1.045 59.185 58.200 -0.100 0.000 0.999 195 S CB -0.201 62.933 63.200 -0.110 0.000 0.844 195 S HN 0.400 nan 8.310 nan 0.000 0.459 196 E N 1.034 121.179 120.200 -0.092 0.000 2.085 196 E HA -0.195 4.155 4.350 -0.001 0.000 0.194 196 E C 1.791 178.368 176.600 -0.037 0.000 0.994 196 E CA 1.175 57.538 56.400 -0.061 0.000 0.801 196 E CB -0.408 29.296 29.700 0.007 0.000 0.743 196 E HN 0.421 nan 8.360 nan 0.000 0.453 197 D N 0.366 120.745 120.400 -0.034 0.000 2.123 197 D HA -0.116 4.524 4.640 -0.001 0.000 0.196 197 D C 1.856 178.136 176.300 -0.033 0.000 0.992 197 D CA 1.619 55.605 54.000 -0.025 0.000 0.833 197 D CB -0.072 40.714 40.800 -0.023 0.000 0.954 197 D HN 0.134 nan 8.370 nan 0.000 0.455 198 A N 0.045 122.834 122.820 -0.051 0.000 1.902 198 A HA -0.104 4.215 4.320 -0.001 0.000 0.217 198 A C 2.445 179.992 177.584 -0.062 0.000 1.181 198 A CA 1.099 53.101 52.037 -0.059 0.000 0.623 198 A CB -0.759 18.195 19.000 -0.077 0.000 0.818 198 A HN 0.356 nan 8.150 nan 0.000 0.443 199 I N -0.212 120.309 120.570 -0.081 0.000 2.208 199 I HA -0.302 3.868 4.170 -0.001 0.000 0.245 199 I C 2.935 179.038 176.117 -0.023 0.000 1.097 199 I CA 1.134 62.388 61.300 -0.077 0.000 1.363 199 I CB -0.290 37.615 38.000 -0.159 0.000 1.051 199 I HN 0.363 nan 8.210 nan 0.000 0.413 200 A N 0.456 123.272 122.820 -0.006 0.000 1.930 200 A HA -0.211 4.109 4.320 -0.001 0.000 0.217 200 A C 2.449 180.032 177.584 -0.000 0.000 1.175 200 A CA 2.274 54.318 52.037 0.012 0.000 0.627 200 A CB -1.037 17.974 19.000 0.019 0.000 0.815 200 A HN 0.512 nan 8.150 nan 0.000 0.443 201 T N -2.796 111.751 114.554 -0.011 0.000 2.978 201 T HA 0.217 4.567 4.350 -0.001 0.000 0.262 201 T C 1.918 176.609 174.700 -0.015 0.000 1.063 201 T CA 1.383 63.476 62.100 -0.011 0.000 1.140 201 T CB -0.427 68.433 68.868 -0.014 0.000 0.886 201 T HN 0.526 nan 8.240 nan 0.000 0.470 202 A N 2.289 125.095 122.820 -0.023 0.000 1.948 202 A HA -0.092 4.227 4.320 -0.001 0.000 0.220 202 A C 2.685 180.259 177.584 -0.016 0.000 1.177 202 A CA 2.475 54.496 52.037 -0.027 0.000 0.636 202 A CB -1.731 17.245 19.000 -0.041 0.000 0.815 202 A HN 0.800 nan 8.150 nan 0.000 0.449 203 T N -2.519 112.030 114.554 -0.009 0.000 3.077 203 T HA -0.063 4.287 4.350 -0.001 0.000 0.269 203 T C 1.187 175.886 174.700 -0.002 0.000 1.146 203 T CA 1.554 63.653 62.100 -0.003 0.000 1.091 203 T CB -0.276 68.595 68.868 0.005 0.000 0.892 203 T HN 0.665 nan 8.240 nan 0.000 0.533 204 E N 0.695 120.893 120.200 -0.004 0.000 2.460 204 E HA 0.137 4.487 4.350 -0.001 0.000 0.200 204 E C 0.478 177.077 176.600 -0.002 0.000 1.011 204 E CA 0.067 56.466 56.400 -0.002 0.000 0.912 204 E CB 0.390 30.090 29.700 -0.001 0.000 0.953 204 E HN 0.732 nan 8.360 nan 0.000 0.494 205 K N 0.887 121.285 120.400 -0.005 0.000 2.464 205 K HA 0.478 4.798 4.320 -0.001 0.000 0.253 205 K C -3.172 173.425 176.600 -0.005 0.000 0.933 205 K CA -2.176 54.109 56.287 -0.003 0.000 0.801 205 K CB 1.998 34.496 32.500 -0.004 0.000 1.271 205 K HN -0.335 nan 8.250 nan 0.000 0.430 206 P HA -0.059 nan 4.420 nan 0.000 0.269 206 P C -0.699 176.597 177.300 -0.007 0.000 1.217 206 P CA -0.594 62.505 63.100 -0.002 0.000 0.783 206 P CB 0.331 32.034 31.700 0.004 0.000 0.898 207 L N 2.240 123.458 121.223 -0.008 0.000 2.410 207 L HA 0.148 4.487 4.340 -0.001 0.000 0.273 207 L C 0.308 177.173 176.870 -0.009 0.000 1.152 207 L CA 0.725 55.555 54.840 -0.016 0.000 0.855 207 L CB -0.259 41.790 42.059 -0.017 0.000 1.129 207 L HN 0.274 nan 8.230 nan 0.000 0.463 208 K N 3.586 123.978 120.400 -0.015 0.000 2.502 208 K HA 0.499 4.818 4.320 -0.001 0.000 0.252 208 K C -0.833 175.762 176.600 -0.009 0.000 1.043 208 K CA -0.853 55.431 56.287 -0.004 0.000 0.999 208 K CB 0.729 33.229 32.500 -0.000 0.000 1.343 208 K HN 0.561 nan 8.250 nan 0.000 0.513 209 E N 1.140 121.342 120.200 0.004 0.000 2.187 209 E HA 0.185 4.535 4.350 -0.001 0.000 0.268 209 E C -1.130 175.460 176.600 -0.017 0.000 0.896 209 E CA -0.860 55.541 56.400 0.002 0.000 0.766 209 E CB 1.686 31.414 29.700 0.047 0.000 1.142 209 E HN 0.179 nan 8.360 nan 0.000 0.408 210 L N 3.389 124.554 121.223 -0.096 0.000 2.453 210 L HA 0.038 4.378 4.340 -0.001 0.000 0.272 210 L C -0.204 176.658 176.870 -0.014 0.000 1.182 210 L CA 0.400 55.110 54.840 -0.217 0.000 0.858 210 L CB -0.134 41.616 42.059 -0.515 0.000 1.120 210 L HN 0.732 nan 8.230 nan 0.000 0.474 211 W N 2.833 124.170 121.300 0.062 0.000 4.650 211 W HA -0.302 4.358 4.660 -0.000 0.000 0.335 211 W C 0.626 177.176 176.519 0.051 0.000 1.222 211 W CA 1.043 58.425 57.345 0.061 0.000 0.807 211 W CB -1.637 27.848 29.460 0.041 0.000 2.290 211 W HN 0.715 nan 8.180 nan 0.000 1.514 212 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 56.377 56.287 0.150 0.000 0.838 212 K CB 0.000 32.575 32.500 0.124 0.000 1.064 212 K HN 0.000 nan 8.250 nan 0.000 0.543