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 1e2g_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 GXXXXERYEN 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 0.000 176.303 176.300 0.005 0.000 0.893 4 R CA 0.000 56.103 56.100 0.005 0.000 0.921 4 R CB 0.000 30.305 30.300 0.008 0.000 0.687 5 R N 2.327 122.828 120.500 0.002 0.000 2.679 5 R HA 0.536 4.875 4.340 -0.001 0.000 0.269 5 R C 0.112 176.410 176.300 -0.003 0.000 1.076 5 R CA 0.030 56.129 56.100 -0.002 0.000 1.160 5 R CB 0.621 30.917 30.300 -0.006 0.000 1.054 5 R HN 0.559 nan 8.270 nan 0.000 0.507 6 G N -0.188 108.607 108.800 -0.008 0.000 2.599 6 G HA2 0.440 4.400 3.960 -0.001 0.000 0.264 6 G HA3 0.440 4.400 3.960 -0.001 0.000 0.264 6 G C -0.799 174.081 174.900 -0.033 0.000 1.200 6 G CA -0.529 44.563 45.100 -0.014 0.000 0.896 6 G HN 0.822 nan 8.290 nan 0.000 0.536 7 A N -0.525 122.265 122.820 -0.050 0.000 2.303 7 A HA 0.613 4.933 4.320 -0.001 0.000 0.317 7 A C -0.626 176.904 177.584 -0.089 0.000 1.149 7 A CA -0.522 51.474 52.037 -0.069 0.000 0.822 7 A CB 1.352 20.304 19.000 -0.079 0.000 1.131 7 A HN 0.883 nan 8.150 nan 0.000 0.493 8 L N 3.077 124.236 121.223 -0.107 0.000 2.277 8 L HA 0.578 4.917 4.340 -0.001 0.000 0.284 8 L C -0.952 175.819 176.870 -0.166 0.000 1.028 8 L CA 0.046 54.799 54.840 -0.146 0.000 0.835 8 L CB 0.068 42.026 42.059 -0.168 0.000 1.215 8 L HN 0.531 nan 8.230 nan 0.000 0.425 9 I N 5.511 125.987 120.570 -0.158 0.000 2.378 9 I HA 0.433 4.603 4.170 -0.001 0.000 0.291 9 I C -0.675 175.350 176.117 -0.153 0.000 0.992 9 I CA -0.827 60.384 61.300 -0.149 0.000 1.154 9 I CB 1.916 39.845 38.000 -0.119 0.000 1.315 9 I HN 0.202 nan 8.210 nan 0.000 0.448 10 V N 7.240 127.061 119.914 -0.156 0.000 2.513 10 V HA 0.430 4.549 4.120 -0.001 0.000 0.299 10 V C -0.305 175.756 176.094 -0.055 0.000 1.035 10 V CA -0.636 61.603 62.300 -0.102 0.000 0.889 10 V CB 2.070 33.852 31.823 -0.068 0.000 0.988 10 V HN 0.387 nan 8.190 nan 0.000 0.440 11 L N 5.040 126.261 121.223 -0.002 0.000 2.296 11 L HA 0.630 4.970 4.340 -0.001 0.000 0.286 11 L C 0.149 177.052 176.870 0.056 0.000 1.023 11 L CA 0.210 55.048 54.840 -0.002 0.000 0.812 11 L CB 1.374 43.422 42.059 -0.018 0.000 1.223 11 L HN 0.565 nan 8.230 nan 0.000 0.421 12 E N 1.421 121.635 120.200 0.024 0.000 2.378 12 E HA 0.906 5.256 4.350 -0.001 0.000 0.265 12 E C -0.519 175.864 176.600 -0.363 0.000 0.932 12 E CA -0.765 55.660 56.400 0.041 0.000 0.795 12 E CB 2.568 32.449 29.700 0.302 0.000 1.296 12 E HN 0.638 nan 8.360 nan 0.000 0.438 13 G N -0.558 107.925 108.800 -0.529 0.000 2.350 13 G HA2 0.235 4.194 3.960 -0.001 0.000 0.305 13 G HA3 0.235 4.194 3.960 -0.001 0.000 0.305 13 G C -0.384 174.389 174.900 -0.213 0.000 1.479 13 G CA -0.358 44.248 45.100 -0.822 0.000 0.949 13 G HN 0.425 nan 8.290 nan 0.000 0.651 14 V N -1.291 118.572 119.914 -0.084 0.000 3.611 14 V HA 0.502 4.622 4.120 -0.001 0.000 0.296 14 V C 0.344 176.576 176.094 0.231 0.000 1.091 14 V CA -0.414 62.051 62.300 0.274 0.000 1.103 14 V CB 0.486 32.444 31.823 0.224 0.000 1.157 14 V HN 0.660 nan 8.190 nan 0.000 0.471 15 D N 0.284 120.877 120.400 0.322 0.000 2.443 15 D HA 0.233 4.872 4.640 -0.001 0.000 0.239 15 D C 0.972 177.344 176.300 0.119 0.000 1.136 15 D CA 0.589 54.709 54.000 0.200 0.000 0.879 15 D CB 0.306 41.242 40.800 0.227 0.000 1.195 15 D HN 0.715 nan 8.370 nan 0.000 0.443 16 R N 0.366 120.909 120.500 0.072 0.000 3.936 16 R HA -0.242 4.097 4.340 -0.001 0.000 0.366 16 R C 1.023 177.330 176.300 0.012 0.000 1.158 16 R CA 0.783 56.907 56.100 0.041 0.000 0.969 16 R CB -1.677 28.653 30.300 0.050 0.000 1.504 16 R HN 0.497 nan 8.270 nan 0.000 0.538 17 A N -0.066 122.747 122.820 -0.011 0.000 2.119 17 A HA 0.346 4.665 4.320 -0.001 0.000 0.217 17 A C 1.697 179.244 177.584 -0.063 0.000 1.153 17 A CA 1.542 53.540 52.037 -0.065 0.000 0.692 17 A CB 0.091 18.998 19.000 -0.155 0.000 0.799 17 A HN 1.016 nan 8.150 nan 0.000 0.458 18 G N -0.964 107.813 108.800 -0.038 0.000 2.154 18 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.186 18 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.186 18 G C 0.811 175.691 174.900 -0.033 0.000 1.000 18 G CA 0.512 45.593 45.100 -0.031 0.000 0.664 18 G HN 0.473 nan 8.290 nan 0.000 0.513 19 K N 0.597 120.976 120.400 -0.036 0.000 2.020 19 K HA -0.076 4.244 4.320 -0.001 0.000 0.212 19 K C 2.583 179.175 176.600 -0.014 0.000 1.050 19 K CA 1.851 58.121 56.287 -0.028 0.000 0.929 19 K CB -0.286 32.209 32.500 -0.009 0.000 0.714 19 K HN 0.315 nan 8.250 nan 0.000 0.443 20 S N 0.385 116.080 115.700 -0.008 0.000 2.371 20 S HA -0.088 4.382 4.470 -0.001 0.000 0.224 20 S C 2.073 176.661 174.600 -0.019 0.000 1.029 20 S CA 1.477 59.670 58.200 -0.011 0.000 0.978 20 S CB -0.247 62.949 63.200 -0.006 0.000 0.833 20 S HN 0.329 nan 8.310 nan 0.000 0.466 21 T N 2.313 116.855 114.554 -0.019 0.000 2.708 21 T HA -0.081 4.269 4.350 -0.001 0.000 0.266 21 T C 1.931 176.613 174.700 -0.030 0.000 1.037 21 T CA 1.039 63.123 62.100 -0.027 0.000 1.146 21 T CB -0.244 68.610 68.868 -0.024 0.000 0.865 21 T HN 0.269 nan 8.240 nan 0.000 0.435 22 Q N 1.098 120.890 119.800 -0.014 0.000 2.172 22 Q HA -0.032 4.308 4.340 -0.001 0.000 0.200 22 Q C 2.779 178.785 176.000 0.009 0.000 0.964 22 Q CA 1.463 57.272 55.803 0.010 0.000 0.855 22 Q CB -0.606 28.141 28.738 0.015 0.000 0.918 22 Q HN 0.702 nan 8.270 nan 0.000 0.444 23 S N 0.712 116.406 115.700 -0.010 0.000 2.368 23 S HA -0.096 4.374 4.470 -0.001 0.000 0.224 23 S C 1.947 176.533 174.600 -0.023 0.000 1.029 23 S CA 0.662 58.853 58.200 -0.016 0.000 0.988 23 S CB -0.287 62.899 63.200 -0.024 0.000 0.838 23 S HN 0.277 nan 8.310 nan 0.000 0.462 24 R N 1.620 122.100 120.500 -0.032 0.000 2.073 24 R HA 0.031 4.371 4.340 -0.001 0.000 0.234 24 R C 2.523 178.789 176.300 -0.057 0.000 1.134 24 R CA 1.533 57.608 56.100 -0.043 0.000 0.952 24 R CB -0.292 29.980 30.300 -0.047 0.000 0.850 24 R HN 0.472 nan 8.270 nan 0.000 0.433 25 K N 0.416 120.765 120.400 -0.085 0.000 2.097 25 K HA -0.131 4.189 4.320 -0.001 0.000 0.205 25 K C 2.065 178.627 176.600 -0.064 0.000 1.050 25 K CA 0.867 57.039 56.287 -0.191 0.000 0.938 25 K CB -0.198 32.056 32.500 -0.410 0.000 0.718 25 K HN 0.029 nan 8.250 nan 0.000 0.442 26 L N 1.091 122.352 121.223 0.062 0.000 2.017 26 L HA -0.153 4.186 4.340 -0.001 0.000 0.208 26 L C 2.015 178.916 176.870 0.052 0.000 1.073 26 L CA 1.511 56.427 54.840 0.127 0.000 0.745 26 L CB -0.381 41.714 42.059 0.061 0.000 0.894 26 L HN -0.120 nan 8.230 nan 0.000 0.432 27 V N 0.002 119.920 119.914 0.005 0.000 2.332 27 V HA -0.318 3.801 4.120 -0.001 0.000 0.248 27 V C 2.603 178.702 176.094 0.008 0.000 1.055 27 V CA 2.031 64.327 62.300 -0.006 0.000 1.038 27 V CB -0.767 31.043 31.823 -0.021 0.000 0.651 27 V HN 0.631 nan 8.190 nan 0.000 0.450 28 E N 0.362 120.561 120.200 -0.003 0.000 2.058 28 E HA -0.251 4.099 4.350 -0.001 0.000 0.194 28 E C 2.237 178.855 176.600 0.030 0.000 0.997 28 E CA 1.561 57.959 56.400 -0.004 0.000 0.801 28 E CB -0.245 29.430 29.700 -0.042 0.000 0.746 28 E HN 0.559 nan 8.360 nan 0.000 0.450 29 A N 0.966 123.826 122.820 0.067 0.000 1.898 29 A HA -0.115 4.204 4.320 -0.001 0.000 0.216 29 A C 2.231 179.883 177.584 0.113 0.000 1.181 29 A CA 1.038 53.148 52.037 0.121 0.000 0.620 29 A CB -0.597 18.563 19.000 0.267 0.000 0.819 29 A HN 0.309 nan 8.150 nan 0.000 0.442 30 L N -0.856 120.421 121.223 0.091 0.000 2.046 30 L HA -0.247 4.092 4.340 -0.001 0.000 0.208 30 L C 2.724 179.708 176.870 0.190 0.000 1.077 30 L CA 1.324 56.236 54.840 0.121 0.000 0.747 30 L CB -0.754 41.277 42.059 -0.048 0.000 0.896 30 L HN 0.474 nan 8.230 nan 0.000 0.432 31 C N -0.175 119.185 119.300 0.100 0.000 2.425 31 C HA -0.135 4.325 4.460 -0.001 0.000 0.277 31 C C 3.101 178.126 174.990 0.058 0.000 1.280 31 C CA 0.729 59.792 59.018 0.076 0.000 1.744 31 C CB -1.035 26.729 27.740 0.038 0.000 1.989 31 C HN 0.611 nan 8.230 nan 0.000 0.491 32 A N -0.027 122.827 122.820 0.056 0.000 2.067 32 A HA 0.222 4.542 4.320 -0.001 0.000 0.219 32 A C 2.013 179.620 177.584 0.037 0.000 1.158 32 A CA 1.625 53.686 52.037 0.039 0.000 0.661 32 A CB -0.442 18.580 19.000 0.036 0.000 0.801 32 A HN 0.595 nan 8.150 nan 0.000 0.452 33 A N -1.655 121.206 122.820 0.068 0.000 2.411 33 A HA 0.459 4.779 4.320 -0.001 0.000 0.251 33 A C 1.576 179.117 177.584 -0.071 0.000 1.317 33 A CA 0.925 52.983 52.037 0.035 0.000 0.904 33 A CB -1.036 18.030 19.000 0.110 0.000 0.993 33 A HN 1.758 nan 8.150 nan 0.000 0.504 34 G N -0.916 107.853 108.800 -0.051 0.000 2.176 34 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.253 34 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.253 34 G C 0.191 175.016 174.900 -0.124 0.000 0.979 34 G CA 0.287 45.325 45.100 -0.104 0.000 0.641 34 G HN 0.691 nan 8.290 nan 0.000 0.530 35 H N 0.371 119.437 119.070 -0.006 0.000 2.551 35 H HA 0.409 4.965 4.556 -0.000 0.000 0.358 35 H C 0.721 176.044 175.328 -0.009 0.000 1.151 35 H CA -0.038 56.005 56.048 -0.008 0.000 1.374 35 H CB 0.609 30.365 29.762 -0.010 0.000 1.473 35 H HN 0.230 nan 8.280 nan 0.000 0.574 36 R N 1.019 121.594 120.500 0.125 0.000 2.196 36 R HA 0.528 4.867 4.340 -0.001 0.000 0.340 36 R C -0.642 175.689 176.300 0.053 0.000 1.043 36 R CA -0.381 55.757 56.100 0.063 0.000 0.883 36 R CB 0.839 31.161 30.300 0.036 0.000 1.078 36 R HN 0.581 nan 8.270 nan 0.000 0.462 37 A N 3.229 126.069 122.820 0.032 0.000 2.486 37 A HA 0.544 4.864 4.320 -0.001 0.000 0.300 37 A C -1.044 176.533 177.584 -0.011 0.000 1.048 37 A CA -0.795 51.241 52.037 -0.002 0.000 0.696 37 A CB 1.620 20.611 19.000 -0.015 0.000 1.278 37 A HN 0.684 nan 8.150 nan 0.000 0.405 38 E N 0.336 120.520 120.200 -0.027 0.000 2.367 38 E HA 0.477 4.826 4.350 -0.001 0.000 0.273 38 E C -1.592 174.980 176.600 -0.047 0.000 0.903 38 E CA -0.941 55.440 56.400 -0.032 0.000 0.764 38 E CB 2.630 32.312 29.700 -0.029 0.000 1.252 38 E HN 0.516 nan 8.360 nan 0.000 0.446 39 L N 2.648 123.841 121.223 -0.050 0.000 2.312 39 L HA 0.480 4.820 4.340 -0.001 0.000 0.281 39 L C -1.488 175.327 176.870 -0.091 0.000 1.070 39 L CA -0.001 54.800 54.840 -0.065 0.000 0.805 39 L CB 0.500 42.525 42.059 -0.057 0.000 1.174 39 L HN 0.468 nan 8.230 nan 0.000 0.434 40 L N 5.092 126.243 121.223 -0.120 0.000 2.350 40 L HA 0.735 5.074 4.340 -0.001 0.000 0.260 40 L C -0.778 175.931 176.870 -0.267 0.000 1.015 40 L CA -1.064 53.652 54.840 -0.207 0.000 0.821 40 L CB 2.014 43.945 42.059 -0.213 0.000 1.370 40 L HN 0.668 nan 8.230 nan 0.000 0.416 41 R N 1.118 121.358 120.500 -0.434 0.000 2.774 41 R HA 0.634 4.973 4.340 -0.001 0.000 0.272 41 R C -2.121 173.771 176.300 -0.679 0.000 1.000 41 R CA -0.684 55.201 56.100 -0.358 0.000 0.906 41 R CB 1.363 31.572 30.300 -0.151 0.000 1.227 41 R HN 0.281 nan 8.270 nan 0.000 0.468 42 F N 1.435 121.440 119.950 0.092 0.000 2.540 42 F HA 0.570 5.097 4.527 -0.000 0.000 0.317 42 F C -1.983 173.897 175.800 0.133 0.000 1.104 42 F CA -2.254 55.816 58.000 0.118 0.000 0.913 42 F CB 2.389 41.468 39.000 0.131 0.000 1.170 42 F HN 0.383 nan 8.300 nan 0.000 0.450 43 P HA 0.064 nan 4.420 nan 0.000 0.272 43 P C -0.801 176.607 177.300 0.179 0.000 1.223 43 P CA -0.239 63.106 63.100 0.409 0.000 0.784 43 P CB 1.114 33.042 31.700 0.381 0.000 0.923 44 E N 1.844 122.135 120.200 0.151 0.000 1.993 44 E HA 0.121 4.471 4.350 -0.001 0.000 0.271 44 E C 0.658 177.282 176.600 0.040 0.000 1.008 44 E CA -0.196 56.202 56.400 -0.004 0.000 0.814 44 E CB -0.092 29.574 29.700 -0.056 0.000 1.098 44 E HN 0.183 nan 8.360 nan 0.000 0.407 45 R N 2.033 122.546 120.500 0.022 0.000 2.339 45 R HA -0.027 4.312 4.340 -0.001 0.000 0.199 45 R C 1.528 177.833 176.300 0.008 0.000 1.018 45 R CA 0.924 57.035 56.100 0.019 0.000 1.036 45 R CB 0.006 30.317 30.300 0.018 0.000 0.899 45 R HN 0.517 nan 8.270 nan 0.000 0.473 46 S N -0.012 115.690 115.700 0.003 0.000 2.481 46 S HA -0.086 4.383 4.470 -0.001 0.000 0.231 46 S C 1.266 175.871 174.600 0.008 0.000 0.996 46 S CA 0.563 58.764 58.200 0.001 0.000 0.942 46 S CB -0.291 62.906 63.200 -0.006 0.000 0.768 46 S HN 0.324 nan 8.310 nan 0.000 0.520 47 T N -1.097 113.468 114.554 0.017 0.000 2.847 47 T HA 0.463 4.812 4.350 -0.001 0.000 0.279 47 T C 0.794 175.501 174.700 0.011 0.000 0.984 47 T CA -0.434 61.678 62.100 0.020 0.000 0.988 47 T CB 0.990 69.880 68.868 0.036 0.000 1.040 47 T HN -0.009 nan 8.240 nan 0.000 0.528 48 E N 0.231 120.437 120.200 0.010 0.000 2.085 48 E HA -0.069 4.280 4.350 -0.001 0.000 0.194 48 E C 1.798 178.395 176.600 -0.006 0.000 0.994 48 E CA 1.329 57.731 56.400 0.002 0.000 0.801 48 E CB -0.592 29.110 29.700 0.004 0.000 0.743 48 E HN 0.725 nan 8.360 nan 0.000 0.453 49 I N -0.484 120.083 120.570 -0.005 0.000 2.179 49 I HA -0.199 3.971 4.170 -0.001 0.000 0.242 49 I C 2.330 178.418 176.117 -0.047 0.000 1.088 49 I CA 1.258 62.542 61.300 -0.026 0.000 1.357 49 I CB -0.576 37.417 38.000 -0.012 0.000 1.051 49 I HN 0.221 nan 8.210 nan 0.000 0.409 50 G N 0.720 109.511 108.800 -0.015 0.000 2.450 50 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.220 50 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.220 50 G C 1.730 176.616 174.900 -0.023 0.000 1.130 50 G CA 0.643 45.735 45.100 -0.013 0.000 0.760 50 G HN 0.331 nan 8.290 nan 0.000 0.557 51 K N -0.273 120.117 120.400 -0.016 0.000 2.097 51 K HA 0.119 4.439 4.320 -0.001 0.000 0.205 51 K C 2.434 179.024 176.600 -0.017 0.000 1.050 51 K CA 0.572 56.852 56.287 -0.011 0.000 0.938 51 K CB -0.186 32.310 32.500 -0.006 0.000 0.718 51 K HN 0.293 nan 8.250 nan 0.000 0.442 52 L N 0.647 121.850 121.223 -0.032 0.000 2.109 52 L HA -0.136 4.203 4.340 -0.001 0.000 0.207 52 L C 2.212 179.054 176.870 -0.047 0.000 1.086 52 L CA 0.871 55.691 54.840 -0.034 0.000 0.760 52 L CB -0.455 41.574 42.059 -0.050 0.000 0.910 52 L HN 0.143 nan 8.230 nan 0.000 0.437 53 L N -0.885 120.265 121.223 -0.121 0.000 2.046 53 L HA -0.214 4.126 4.340 -0.001 0.000 0.208 53 L C 2.853 179.720 176.870 -0.005 0.000 1.077 53 L CA 1.297 56.025 54.840 -0.187 0.000 0.747 53 L CB -0.541 41.280 42.059 -0.396 0.000 0.896 53 L HN 0.231 nan 8.230 nan 0.000 0.432 54 S N -0.952 114.748 115.700 -0.000 0.000 2.368 54 S HA -0.207 4.263 4.470 -0.001 0.000 0.224 54 S C 2.309 176.920 174.600 0.017 0.000 1.029 54 S CA 1.637 59.849 58.200 0.021 0.000 0.988 54 S CB -0.152 63.055 63.200 0.011 0.000 0.838 54 S HN 0.425 nan 8.310 nan 0.000 0.462 55 S N -0.416 115.296 115.700 0.020 0.000 2.370 55 S HA -0.182 4.288 4.470 -0.001 0.000 0.226 55 S C 1.713 176.329 174.600 0.027 0.000 1.033 55 S CA 1.651 59.861 58.200 0.016 0.000 1.011 55 S CB -0.772 62.440 63.200 0.021 0.000 0.852 55 S HN 0.732 nan 8.310 nan 0.000 0.457 56 Y N 1.872 122.135 120.300 -0.062 0.000 2.097 56 Y HA -0.079 4.471 4.550 -0.001 0.000 0.282 56 Y C 1.943 177.789 175.900 -0.090 0.000 1.152 56 Y CA 1.943 60.003 58.100 -0.068 0.000 1.136 56 Y CB -0.579 37.839 38.460 -0.071 0.000 0.975 56 Y HN 0.269 nan 8.280 nan 0.000 0.498 57 L N -0.052 121.097 121.223 -0.124 0.000 2.191 57 L HA -0.233 4.107 4.340 -0.001 0.000 0.212 57 L C 2.110 178.838 176.870 -0.237 0.000 1.103 57 L CA 1.447 56.143 54.840 -0.240 0.000 0.769 57 L CB -0.488 41.564 42.059 -0.011 0.000 0.908 57 L HN 0.312 nan 8.230 nan 0.000 0.438 58 Q N -0.056 119.654 119.800 -0.149 0.000 2.444 58 Q HA -0.025 4.315 4.340 -0.001 0.000 0.206 58 Q C 0.199 176.116 176.000 -0.138 0.000 0.948 58 Q CA 0.010 55.743 55.803 -0.117 0.000 0.946 58 Q CB 0.287 28.987 28.738 -0.063 0.000 1.027 58 Q HN 0.265 nan 8.270 nan 0.000 0.513 59 K N -0.819 119.456 120.400 -0.207 0.000 3.281 59 K HA -0.254 4.066 4.320 -0.001 0.000 0.295 59 K C 0.398 176.938 176.600 -0.099 0.000 1.233 59 K CA 0.856 57.031 56.287 -0.187 0.000 0.866 59 K CB -0.942 31.460 32.500 -0.163 0.000 1.265 59 K HN 0.167 nan 8.250 nan 0.000 0.482 60 K N 0.639 120.997 120.400 -0.070 0.000 2.365 60 K HA -0.007 4.312 4.320 -0.001 0.000 0.197 60 K C 0.746 177.340 176.600 -0.011 0.000 1.042 60 K CA 1.037 57.305 56.287 -0.033 0.000 0.987 60 K CB 0.345 32.832 32.500 -0.022 0.000 0.779 60 K HN 0.391 nan 8.250 nan 0.000 0.484 61 S N -0.049 115.651 115.700 0.000 0.000 2.556 61 S HA 0.341 4.810 4.470 -0.001 0.000 0.271 61 S C -1.606 173.050 174.600 0.094 0.000 1.135 61 S CA -1.187 57.041 58.200 0.046 0.000 0.858 61 S CB 2.296 65.535 63.200 0.064 0.000 1.114 61 S HN -0.109 nan 8.310 nan 0.000 0.468 62 D N 0.918 121.385 120.400 0.112 0.000 2.185 62 D HA 0.674 5.314 4.640 -0.001 0.000 0.247 62 D C -0.810 175.608 176.300 0.197 0.000 1.027 62 D CA -0.252 53.852 54.000 0.173 0.000 0.861 62 D CB 2.062 42.923 40.800 0.101 0.000 1.202 62 D HN 0.469 nan 8.370 nan 0.000 0.453 63 V N 1.187 121.256 119.914 0.259 0.000 2.808 63 V HA 0.139 4.259 4.120 -0.001 0.000 0.308 63 V C 0.172 176.322 176.094 0.093 0.000 1.099 63 V CA -1.015 61.339 62.300 0.090 0.000 0.920 63 V CB 2.431 34.186 31.823 -0.113 0.000 1.014 63 V HN 0.423 nan 8.190 nan 0.000 0.425 64 E N 2.258 122.513 120.200 0.092 0.000 2.414 64 E HA -0.012 4.338 4.350 -0.001 0.000 0.263 64 E C 0.336 177.029 176.600 0.156 0.000 1.000 64 E CA 0.103 56.590 56.400 0.144 0.000 0.914 64 E CB 1.114 30.903 29.700 0.147 0.000 0.948 64 E HN 0.680 nan 8.360 nan 0.000 0.444 65 D N 3.421 123.942 120.400 0.201 0.000 2.149 65 D HA -0.180 4.460 4.640 -0.001 0.000 0.198 65 D C 1.462 177.875 176.300 0.189 0.000 0.990 65 D CA 1.448 55.538 54.000 0.150 0.000 0.839 65 D CB -0.095 40.797 40.800 0.153 0.000 0.948 65 D HN 0.572 nan 8.370 nan 0.000 0.460 66 H N 0.052 119.339 119.070 0.362 0.000 2.363 66 H HA 0.059 4.615 4.556 -0.001 0.000 0.301 66 H C 2.353 177.920 175.328 0.397 0.000 1.074 66 H CA 1.307 57.626 56.048 0.450 0.000 1.354 66 H CB -0.203 29.712 29.762 0.255 0.000 1.397 66 H HN -0.037 nan 8.280 nan 0.000 0.516 67 S N 0.408 116.316 115.700 0.347 0.000 2.359 67 S HA -0.194 4.276 4.470 -0.001 0.000 0.224 67 S C 2.546 177.224 174.600 0.129 0.000 1.035 67 S CA 1.458 59.782 58.200 0.206 0.000 1.018 67 S CB -0.567 62.697 63.200 0.107 0.000 0.876 67 S HN 0.456 nan 8.310 nan 0.000 0.448 68 V N 0.557 120.502 119.914 0.051 0.000 2.343 68 V HA -0.221 3.898 4.120 -0.001 0.000 0.247 68 V C 2.130 178.326 176.094 0.169 0.000 1.051 68 V CA 2.469 64.715 62.300 -0.090 0.000 1.036 68 V CB -1.308 30.277 31.823 -0.398 0.000 0.654 68 V HN 0.505 nan 8.190 nan 0.000 0.451 69 H N 0.689 119.889 119.070 0.217 0.000 2.352 69 H HA -0.061 4.495 4.556 -0.000 0.000 0.299 69 H C 1.939 177.420 175.328 0.254 0.000 1.097 69 H CA 2.471 58.698 56.048 0.299 0.000 1.311 69 H CB -0.275 29.692 29.762 0.342 0.000 1.377 69 H HN 0.461 nan 8.280 nan 0.000 0.504 70 L N -0.356 121.012 121.223 0.242 0.000 2.141 70 L HA -0.123 4.217 4.340 -0.001 0.000 0.209 70 L C 2.394 179.289 176.870 0.042 0.000 1.094 70 L CA 0.684 55.593 54.840 0.114 0.000 0.763 70 L CB -0.304 41.868 42.059 0.188 0.000 0.908 70 L HN 0.320 nan 8.230 nan 0.000 0.437 71 L N -1.486 119.747 121.223 0.016 0.000 2.056 71 L HA -0.190 4.150 4.340 -0.001 0.000 0.207 71 L C 2.537 179.363 176.870 -0.073 0.000 1.078 71 L CA 1.165 55.969 54.840 -0.060 0.000 0.749 71 L CB -0.497 41.465 42.059 -0.162 0.000 0.901 71 L HN 0.103 nan 8.230 nan 0.000 0.433 72 F N -0.168 119.741 119.950 -0.068 0.000 2.126 72 F HA -0.268 4.259 4.527 -0.001 0.000 0.299 72 F C 3.003 178.712 175.800 -0.152 0.000 1.096 72 F CA 1.821 59.770 58.000 -0.086 0.000 1.255 72 F CB -0.697 38.240 39.000 -0.105 0.000 0.997 72 F HN 0.020 nan 8.300 nan 0.000 0.479 73 S N -0.360 115.335 115.700 -0.009 0.000 2.368 73 S HA -0.124 4.346 4.470 -0.001 0.000 0.224 73 S C 2.302 176.948 174.600 0.076 0.000 1.029 73 S CA 1.015 59.178 58.200 -0.062 0.000 0.988 73 S CB -0.544 62.622 63.200 -0.056 0.000 0.838 73 S HN 0.283 nan 8.310 nan 0.000 0.462 74 A N 1.865 124.748 122.820 0.106 0.000 1.972 74 A HA -0.119 4.200 4.320 -0.001 0.000 0.219 74 A C 2.049 179.707 177.584 0.124 0.000 1.169 74 A CA 1.625 53.752 52.037 0.149 0.000 0.635 74 A CB -1.026 18.015 19.000 0.068 0.000 0.810 74 A HN 0.779 nan 8.150 nan 0.000 0.446 75 N N -0.610 118.131 118.700 0.068 0.000 2.309 75 N HA -0.141 4.599 4.740 -0.001 0.000 0.182 75 N C 1.923 177.489 175.510 0.094 0.000 1.018 75 N CA 0.913 54.027 53.050 0.106 0.000 0.876 75 N CB -0.066 38.497 38.487 0.127 0.000 0.972 75 N HN 0.530 nan 8.380 nan 0.000 0.434 76 R N -0.639 119.753 120.500 -0.179 0.000 2.062 76 R HA -0.058 4.282 4.340 -0.001 0.000 0.226 76 R C 1.914 178.063 176.300 -0.252 0.000 1.125 76 R CA 1.326 57.099 56.100 -0.546 0.000 0.966 76 R CB -0.293 29.398 30.300 -1.015 0.000 0.861 76 R HN 0.312 nan 8.270 nan 0.000 0.433 77 W N 2.069 123.289 121.300 -0.133 0.000 2.374 77 W HA -0.181 4.479 4.660 -0.001 0.000 0.288 77 W C 2.159 178.674 176.519 -0.007 0.000 1.218 77 W CA 1.372 58.675 57.345 -0.070 0.000 1.245 77 W CB -0.052 29.364 29.460 -0.073 0.000 1.126 77 W HN 0.301 nan 8.180 nan 0.000 0.545 78 E N -0.328 120.010 120.200 0.230 0.000 2.265 78 E HA -0.226 4.123 4.350 -0.001 0.000 0.196 78 E C 1.536 178.229 176.600 0.156 0.000 0.996 78 E CA 1.021 57.522 56.400 0.168 0.000 0.832 78 E CB -0.434 29.344 29.700 0.130 0.000 0.756 78 E HN 0.260 nan 8.360 nan 0.000 0.491 79 Q N 0.555 120.463 119.800 0.179 0.000 2.360 79 Q HA 0.106 4.445 4.340 -0.001 0.000 0.202 79 Q C 2.141 178.224 176.000 0.139 0.000 0.915 79 Q CA 0.148 56.061 55.803 0.183 0.000 0.943 79 Q CB 0.808 29.743 28.738 0.328 0.000 1.064 79 Q HN 0.241 nan 8.270 nan 0.000 0.511 80 V N 1.748 121.729 119.914 0.112 0.000 2.343 80 V HA -0.192 3.928 4.120 -0.001 0.000 0.247 80 V C -0.681 175.464 176.094 0.085 0.000 1.051 80 V CA 1.905 64.252 62.300 0.079 0.000 1.036 80 V CB -1.483 30.395 31.823 0.091 0.000 0.654 80 V HN 0.217 nan 8.190 nan 0.000 0.451 81 P HA -0.167 nan 4.420 nan 0.000 0.215 81 P C 1.920 179.253 177.300 0.055 0.000 1.153 81 P CA 1.273 64.417 63.100 0.072 0.000 0.853 81 P CB -0.075 31.667 31.700 0.071 0.000 0.788 82 L N -0.810 120.448 121.223 0.058 0.000 2.017 82 L HA -0.127 4.212 4.340 -0.001 0.000 0.208 82 L C 2.217 179.109 176.870 0.036 0.000 1.073 82 L CA 1.748 56.614 54.840 0.043 0.000 0.745 82 L CB -1.187 40.899 42.059 0.046 0.000 0.894 82 L HN -0.145 nan 8.230 nan 0.000 0.432 83 I N -0.396 120.203 120.570 0.047 0.000 2.163 83 I HA -0.358 3.812 4.170 -0.001 0.000 0.243 83 I C 2.481 178.606 176.117 0.013 0.000 1.085 83 I CA 1.700 63.018 61.300 0.029 0.000 1.347 83 I CB -0.396 37.629 38.000 0.042 0.000 1.044 83 I HN 0.290 nan 8.210 nan 0.000 0.408 84 K N 0.263 120.675 120.400 0.021 0.000 2.057 84 K HA -0.233 4.086 4.320 -0.001 0.000 0.207 84 K C 2.083 178.691 176.600 0.013 0.000 1.049 84 K CA 1.483 57.779 56.287 0.015 0.000 0.931 84 K CB -0.184 32.332 32.500 0.028 0.000 0.714 84 K HN 0.348 nan 8.250 nan 0.000 0.440 85 E N 1.242 121.453 120.200 0.018 0.000 2.031 85 E HA -0.204 4.146 4.350 -0.001 0.000 0.193 85 E C 1.772 178.377 176.600 0.008 0.000 0.994 85 E CA 1.163 57.571 56.400 0.014 0.000 0.800 85 E CB 0.246 29.956 29.700 0.017 0.000 0.752 85 E HN 0.054 nan 8.360 nan 0.000 0.447 86 K N 0.503 120.906 120.400 0.006 0.000 2.032 86 K HA -0.161 4.159 4.320 -0.001 0.000 0.209 86 K C 2.363 178.960 176.600 -0.005 0.000 1.048 86 K CA 1.117 57.403 56.287 -0.001 0.000 0.927 86 K CB -0.522 31.975 32.500 -0.005 0.000 0.712 86 K HN 0.296 nan 8.250 nan 0.000 0.441 87 L N 1.438 122.655 121.223 -0.009 0.000 2.079 87 L HA -0.188 4.151 4.340 -0.001 0.000 0.210 87 L C 2.625 179.491 176.870 -0.006 0.000 1.081 87 L CA 1.616 56.448 54.840 -0.013 0.000 0.752 87 L CB -0.749 41.297 42.059 -0.022 0.000 0.896 87 L HN 0.231 nan 8.230 nan 0.000 0.433 88 S N -0.905 114.794 115.700 -0.001 0.000 2.447 88 S HA -0.197 4.273 4.470 -0.001 0.000 0.233 88 S C 1.774 176.376 174.600 0.003 0.000 1.006 88 S CA 0.686 58.887 58.200 0.002 0.000 0.957 88 S CB -0.270 62.933 63.200 0.005 0.000 0.773 88 S HN 0.498 nan 8.310 nan 0.000 0.507 89 Q N 0.530 120.331 119.800 0.003 0.000 2.444 89 Q HA 0.289 4.628 4.340 -0.001 0.000 0.206 89 Q C 1.305 177.308 176.000 0.004 0.000 0.948 89 Q CA 0.360 56.165 55.803 0.004 0.000 0.946 89 Q CB 0.022 28.762 28.738 0.004 0.000 1.027 89 Q HN 0.824 nan 8.270 nan 0.000 0.513 90 G N -0.034 108.768 108.800 0.004 0.000 2.176 90 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.232 90 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.232 90 G C 0.012 174.919 174.900 0.012 0.000 0.986 90 G CA -0.136 44.969 45.100 0.009 0.000 0.643 90 G HN 0.185 nan 8.290 nan 0.000 0.522 91 V N 1.999 121.915 119.914 0.003 0.000 2.432 91 V HA 0.511 4.631 4.120 -0.001 0.000 0.271 91 V C 0.968 177.054 176.094 -0.013 0.000 1.046 91 V CA 0.135 62.435 62.300 0.001 0.000 0.945 91 V CB 1.353 33.174 31.823 -0.004 0.000 0.992 91 V HN 0.271 nan 8.190 nan 0.000 0.471 92 T N 7.192 121.736 114.554 -0.017 0.000 2.832 92 T HA 0.492 4.841 4.350 -0.001 0.000 0.296 92 T C -0.156 174.511 174.700 -0.055 0.000 0.968 92 T CA -0.007 62.064 62.100 -0.047 0.000 1.107 92 T CB 0.217 69.040 68.868 -0.075 0.000 0.916 92 T HN 0.363 nan 8.240 nan 0.000 0.517 93 L N 3.768 124.949 121.223 -0.070 0.000 2.313 93 L HA 0.539 4.878 4.340 -0.001 0.000 0.283 93 L C -0.423 176.391 176.870 -0.092 0.000 1.013 93 L CA -1.048 53.748 54.840 -0.074 0.000 0.816 93 L CB 1.714 43.729 42.059 -0.073 0.000 1.236 93 L HN 0.309 nan 8.230 nan 0.000 0.419 94 V N 4.649 124.514 119.914 -0.082 0.000 2.350 94 V HA 0.318 4.437 4.120 -0.001 0.000 0.276 94 V C -0.010 176.038 176.094 -0.077 0.000 1.028 94 V CA -0.499 61.753 62.300 -0.080 0.000 0.860 94 V CB 1.816 33.602 31.823 -0.062 0.000 0.990 94 V HN 0.425 nan 8.190 nan 0.000 0.453 95 V N 3.941 123.808 119.914 -0.079 0.000 2.378 95 V HA 0.345 4.464 4.120 -0.001 0.000 0.288 95 V C -0.170 175.932 176.094 0.014 0.000 1.016 95 V CA -0.648 61.624 62.300 -0.047 0.000 0.840 95 V CB 1.813 33.589 31.823 -0.079 0.000 0.994 95 V HN 0.831 nan 8.190 nan 0.000 0.431 96 D N 6.183 126.592 120.400 0.015 0.000 2.422 96 D HA 0.355 4.995 4.640 -0.001 0.000 0.227 96 D C 0.338 176.720 176.300 0.137 0.000 1.190 96 D CA 0.104 54.132 54.000 0.048 0.000 0.905 96 D CB -0.151 40.650 40.800 0.002 0.000 1.034 96 D HN 0.576 nan 8.370 nan 0.000 0.507 97 R N 1.028 121.651 120.500 0.206 0.000 0.970 97 R HA -0.233 4.107 4.340 -0.001 0.000 0.431 97 R C -1.407 175.181 176.300 0.480 0.000 1.364 97 R CA 0.189 56.478 56.100 0.316 0.000 1.167 97 R CB -0.884 29.576 30.300 0.267 0.000 3.395 97 R HN 0.547 nan 8.270 nan 0.000 0.514 98 Y N -0.086 120.362 120.300 0.246 0.000 3.221 98 Y HA 0.555 5.105 4.550 -0.000 0.000 0.267 98 Y C 0.695 176.506 175.900 -0.149 0.000 2.095 98 Y CA 0.378 58.502 58.100 0.040 0.000 1.020 98 Y CB 0.037 38.497 38.460 -0.000 0.000 1.887 98 Y HN 0.568 nan 8.280 nan 0.000 0.454 99 A N 0.328 122.686 122.820 -0.770 0.000 2.019 99 A HA -0.083 4.237 4.320 -0.001 0.000 0.219 99 A C 1.714 179.104 177.584 -0.322 0.000 1.164 99 A CA 1.832 53.420 52.037 -0.747 0.000 0.644 99 A CB -1.234 17.060 19.000 -1.177 0.000 0.805 99 A HN 0.547 nan 8.150 nan 0.000 0.449 100 F N 0.334 120.425 119.950 0.235 0.000 2.102 100 F HA -0.135 4.392 4.527 -0.001 0.000 0.298 100 F C 2.794 178.787 175.800 0.322 0.000 1.105 100 F CA 1.443 59.708 58.000 0.443 0.000 1.239 100 F CB -1.017 38.385 39.000 0.669 0.000 0.991 100 F HN 0.106 nan 8.300 nan 0.000 0.474 101 S N 0.142 116.169 115.700 0.546 0.000 2.383 101 S HA -0.137 4.332 4.470 -0.001 0.000 0.229 101 S C 2.490 177.216 174.600 0.211 0.000 1.030 101 S CA 1.217 59.701 58.200 0.474 0.000 1.002 101 S CB -1.107 62.324 63.200 0.385 0.000 0.829 101 S HN 0.518 nan 8.310 nan 0.000 0.467 102 G N 1.108 109.938 108.800 0.051 0.000 2.446 102 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.217 102 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.217 102 G C 1.460 176.436 174.900 0.126 0.000 1.168 102 G CA 1.186 46.255 45.100 -0.053 0.000 0.771 102 G HN 0.439 nan 8.290 nan 0.000 0.551 103 V N 1.470 121.472 119.914 0.147 0.000 2.358 103 V HA -0.067 4.053 4.120 -0.001 0.000 0.246 103 V C 3.320 179.377 176.094 -0.061 0.000 1.047 103 V CA 1.949 64.321 62.300 0.120 0.000 1.035 103 V CB -0.837 31.055 31.823 0.115 0.000 0.658 103 V HN 0.480 nan 8.190 nan 0.000 0.452 104 A N -0.497 122.189 122.820 -0.224 0.000 1.902 104 A HA -0.176 4.143 4.320 -0.001 0.000 0.217 104 A C 2.040 179.284 177.584 -0.566 0.000 1.181 104 A CA 1.835 53.533 52.037 -0.564 0.000 0.623 104 A CB -0.674 17.496 19.000 -1.383 0.000 0.818 104 A HN 0.471 nan 8.150 nan 0.000 0.443 105 F N 0.165 119.921 119.950 -0.324 0.000 2.163 105 F HA -0.074 4.452 4.527 -0.000 0.000 0.297 105 F C 2.762 178.410 175.800 -0.253 0.000 1.094 105 F CA 1.857 59.675 58.000 -0.303 0.000 1.290 105 F CB -0.669 38.194 39.000 -0.230 0.000 1.017 105 F HN 0.115 nan 8.300 nan 0.000 0.483 106 T N -0.934 113.596 114.554 -0.040 0.000 2.857 106 T HA -0.075 4.275 4.350 -0.001 0.000 0.266 106 T C 2.264 176.758 174.700 -0.343 0.000 1.048 106 T CA 1.273 63.228 62.100 -0.242 0.000 1.139 106 T CB -0.845 67.893 68.868 -0.216 0.000 0.874 106 T HN 0.405 nan 8.240 nan 0.000 0.455 107 G N 0.770 109.440 108.800 -0.216 0.000 2.559 107 G HA2 0.073 4.033 3.960 -0.001 0.000 0.216 107 G HA3 0.073 4.033 3.960 -0.001 0.000 0.216 107 G C 1.541 176.322 174.900 -0.198 0.000 1.126 107 G CA 0.672 45.684 45.100 -0.148 0.000 0.778 107 G HN 0.562 nan 8.290 nan 0.000 0.543 108 A N -0.229 122.382 122.820 -0.350 0.000 2.167 108 A HA 0.285 4.605 4.320 -0.001 0.000 0.214 108 A C 1.361 178.815 177.584 -0.216 0.000 1.151 108 A CA 0.350 52.100 52.037 -0.477 0.000 0.735 108 A CB 0.042 18.369 19.000 -1.121 0.000 0.802 108 A HN 0.351 nan 8.150 nan 0.000 0.467 109 K N 0.963 121.335 120.400 -0.046 0.000 2.107 109 K HA 0.283 4.603 4.320 -0.001 0.000 0.251 109 K C -0.339 176.380 176.600 0.199 0.000 1.012 109 K CA -0.606 55.766 56.287 0.143 0.000 0.920 109 K CB 0.533 33.077 32.500 0.073 0.000 1.033 109 K HN 0.188 nan 8.250 nan 0.000 0.478 110 E N 2.070 122.394 120.200 0.208 0.000 2.392 110 E HA -0.038 4.312 4.350 -0.001 0.000 0.264 110 E C -0.238 176.434 176.600 0.120 0.000 1.024 110 E CA 0.206 56.688 56.400 0.136 0.000 0.903 110 E CB 0.331 30.087 29.700 0.092 0.000 0.963 110 E HN 0.516 nan 8.360 nan 0.000 0.432 111 N N 1.292 119.997 118.700 0.007 0.000 2.747 111 N HA -0.229 4.510 4.740 -0.001 0.000 0.249 111 N C -1.146 174.156 175.510 -0.347 0.000 1.107 111 N CA 0.848 53.810 53.050 -0.147 0.000 0.707 111 N CB -1.625 36.743 38.487 -0.197 0.000 1.054 111 N HN 0.305 nan 8.380 nan 0.000 0.555 112 F N 0.785 120.661 119.950 -0.123 0.000 2.445 112 F HA 0.314 4.841 4.527 -0.000 0.000 0.348 112 F C 0.867 176.626 175.800 -0.069 0.000 1.125 112 F CA -0.762 57.152 58.000 -0.143 0.000 0.983 112 F CB 1.188 40.093 39.000 -0.160 0.000 1.198 112 F HN -0.021 nan 8.300 nan 0.000 0.436 113 S N 3.045 118.800 115.700 0.093 0.000 2.592 113 S HA 0.235 4.705 4.470 -0.001 0.000 0.271 113 S C 0.999 175.664 174.600 0.107 0.000 1.326 113 S CA -0.752 57.495 58.200 0.078 0.000 1.024 113 S CB 1.318 64.554 63.200 0.061 0.000 0.921 113 S HN 0.700 nan 8.310 nan 0.000 0.527 114 L N 1.354 122.590 121.223 0.023 0.000 2.046 114 L HA -0.049 4.291 4.340 -0.001 0.000 0.208 114 L C 2.194 179.038 176.870 -0.045 0.000 1.077 114 L CA 2.253 57.075 54.840 -0.031 0.000 0.747 114 L CB -0.812 41.197 42.059 -0.083 0.000 0.896 114 L HN 1.017 nan 8.230 nan 0.000 0.432 115 D N -1.766 118.622 120.400 -0.020 0.000 2.092 115 D HA -0.330 4.310 4.640 -0.001 0.000 0.193 115 D C 1.946 178.261 176.300 0.025 0.000 0.994 115 D CA 1.771 55.751 54.000 -0.034 0.000 0.828 115 D CB -0.356 40.443 40.800 -0.000 0.000 0.963 115 D HN 0.441 nan 8.370 nan 0.000 0.450 116 W N 0.407 121.686 121.300 -0.035 0.000 2.338 116 W HA -0.211 4.449 4.660 -0.000 0.000 0.304 116 W C 2.328 178.858 176.519 0.017 0.000 1.212 116 W CA 1.367 58.717 57.345 0.008 0.000 1.264 116 W CB -0.499 28.976 29.460 0.025 0.000 1.142 116 W HN 0.119 nan 8.180 nan 0.000 0.512 117 C N 0.423 119.841 119.300 0.198 0.000 2.422 117 C HA -0.134 4.326 4.460 -0.001 0.000 0.279 117 C C 2.499 177.515 174.990 0.043 0.000 1.305 117 C CA 1.390 60.417 59.018 0.015 0.000 1.757 117 C CB -1.195 26.552 27.740 0.012 0.000 1.962 117 C HN 0.309 nan 8.230 nan 0.000 0.499 118 K N 0.147 120.478 120.400 -0.115 0.000 2.155 118 K HA -0.108 4.211 4.320 -0.001 0.000 0.203 118 K C 2.279 178.868 176.600 -0.018 0.000 1.052 118 K CA 0.826 56.991 56.287 -0.204 0.000 0.948 118 K CB -0.129 31.974 32.500 -0.662 0.000 0.728 118 K HN 0.455 nan 8.250 nan 0.000 0.448 119 Q N 0.292 120.027 119.800 -0.109 0.000 2.077 119 Q HA -0.144 4.196 4.340 -0.001 0.000 0.206 119 Q C -0.758 175.243 176.000 0.002 0.000 0.989 119 Q CA 1.700 57.459 55.803 -0.074 0.000 0.853 119 Q CB -1.639 26.990 28.738 -0.182 0.000 0.907 119 Q HN 0.297 nan 8.270 nan 0.000 0.418 120 P HA -0.098 nan 4.420 nan 0.000 0.218 120 P C 0.469 177.930 177.300 0.270 0.000 1.148 120 P CA 1.262 64.392 63.100 0.051 0.000 0.822 120 P CB -0.021 31.670 31.700 -0.016 0.000 0.784 121 D N -1.365 119.150 120.400 0.192 0.000 2.339 121 D HA 0.037 4.676 4.640 -0.001 0.000 0.217 121 D C 0.205 176.593 176.300 0.146 0.000 1.050 121 D CA 0.147 54.197 54.000 0.083 0.000 0.856 121 D CB 0.057 40.793 40.800 -0.106 0.000 0.922 121 D HN -0.009 nan 8.370 nan 0.000 0.518 122 V N 0.500 120.595 119.914 0.302 0.000 2.540 122 V HA 0.292 4.412 4.120 -0.001 0.000 0.297 122 V C 1.624 177.898 176.094 0.300 0.000 1.024 122 V CA 1.265 63.743 62.300 0.296 0.000 1.105 122 V CB 0.801 32.767 31.823 0.240 0.000 0.938 122 V HN 0.492 nan 8.190 nan 0.000 0.482 123 G N 3.916 112.830 108.800 0.190 0.000 2.194 123 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.236 123 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.236 123 G C 0.157 175.106 174.900 0.083 0.000 0.987 123 G CA 0.019 45.252 45.100 0.223 0.000 0.635 123 G HN 0.545 nan 8.290 nan 0.000 0.520 124 L N 1.287 122.344 121.223 -0.278 0.000 2.473 124 L HA 0.291 4.630 4.340 -0.001 0.000 0.265 124 L C -1.484 175.225 176.870 -0.269 0.000 1.243 124 L CA -1.591 52.862 54.840 -0.645 0.000 0.822 124 L CB 0.216 41.765 42.059 -0.850 0.000 1.101 124 L HN -0.078 nan 8.230 nan 0.000 0.507 125 P HA -0.043 nan 4.420 nan 0.000 0.262 125 P C -1.039 176.221 177.300 -0.066 0.000 1.182 125 P CA 0.304 63.355 63.100 -0.082 0.000 0.761 125 P CB 0.313 31.979 31.700 -0.057 0.000 0.795 126 K N 5.763 126.117 120.400 -0.078 0.000 2.276 126 K HA 0.280 4.599 4.320 -0.001 0.000 0.285 126 K C -2.359 174.178 176.600 -0.104 0.000 1.062 126 K CA -2.102 54.132 56.287 -0.089 0.000 0.918 126 K CB 0.115 32.570 32.500 -0.074 0.000 1.055 126 K HN 0.262 nan 8.250 nan 0.000 0.477 127 P HA -0.010 nan 4.420 nan 0.000 0.269 127 P C -0.420 176.794 177.300 -0.144 0.000 1.209 127 P CA -0.064 62.931 63.100 -0.174 0.000 0.776 127 P CB 0.610 32.202 31.700 -0.180 0.000 0.876 128 D N 0.881 121.200 120.400 -0.136 0.000 2.323 128 D HA 0.052 4.691 4.640 -0.001 0.000 0.209 128 D C 0.294 176.520 176.300 -0.123 0.000 0.973 128 D CA 1.140 55.075 54.000 -0.108 0.000 0.874 128 D CB 0.236 40.982 40.800 -0.089 0.000 0.930 128 D HN 0.118 nan 8.370 nan 0.000 0.521 129 L N 0.300 121.427 121.223 -0.160 0.000 2.588 129 L HA 0.270 4.609 4.340 -0.001 0.000 0.263 129 L C -1.751 174.977 176.870 -0.238 0.000 0.935 129 L CA -0.626 54.112 54.840 -0.169 0.000 0.891 129 L CB 2.311 44.299 42.059 -0.119 0.000 1.318 129 L HN -0.358 nan 8.230 nan 0.000 0.409 130 V N 6.256 125.968 119.914 -0.337 0.000 2.326 130 V HA 0.458 4.578 4.120 -0.001 0.000 0.281 130 V C -0.102 175.863 176.094 -0.215 0.000 1.015 130 V CA -0.433 61.585 62.300 -0.470 0.000 0.823 130 V CB 1.317 32.413 31.823 -1.211 0.000 1.009 130 V HN 0.620 nan 8.190 nan 0.000 0.436 131 L N 5.159 126.326 121.223 -0.093 0.000 2.276 131 L HA 0.490 4.830 4.340 -0.001 0.000 0.286 131 L C -0.541 176.389 176.870 0.100 0.000 1.061 131 L CA -0.138 54.713 54.840 0.018 0.000 0.807 131 L CB 0.918 42.962 42.059 -0.025 0.000 1.177 131 L HN 0.552 nan 8.230 nan 0.000 0.429 132 F N 4.570 124.545 119.950 0.042 0.000 2.332 132 F HA 0.423 4.950 4.527 -0.000 0.000 0.368 132 F C -0.508 175.265 175.800 -0.046 0.000 1.110 132 F CA -0.767 57.235 58.000 0.003 0.000 1.087 132 F CB 0.896 39.922 39.000 0.043 0.000 1.235 132 F HN 0.191 nan 8.300 nan 0.000 0.470 133 L N 5.920 126.753 121.223 -0.650 0.000 2.385 133 L HA 0.207 4.547 4.340 -0.001 0.000 0.285 133 L C 0.129 176.684 176.870 -0.525 0.000 1.125 133 L CA 0.411 54.993 54.840 -0.429 0.000 0.890 133 L CB 0.344 42.215 42.059 -0.314 0.000 1.251 133 L HN 0.607 nan 8.230 nan 0.000 0.445 134 Q N 5.289 124.955 119.800 -0.224 0.000 2.267 134 Q HA 0.722 5.062 4.340 -0.001 0.000 0.255 134 Q C -1.103 174.881 176.000 -0.026 0.000 0.923 134 Q CA -0.486 55.288 55.803 -0.049 0.000 0.925 134 Q CB 1.004 29.838 28.738 0.160 0.000 1.195 134 Q HN 0.643 nan 8.270 nan 0.000 0.417 135 L N 0.347 121.569 121.223 -0.001 0.000 2.653 135 L HA 0.455 4.795 4.340 -0.001 0.000 0.257 135 L C -1.324 175.571 176.870 0.042 0.000 0.969 135 L CA -1.362 53.485 54.840 0.012 0.000 0.869 135 L CB 1.885 43.937 42.059 -0.011 0.000 1.439 135 L HN 0.473 nan 8.230 nan 0.000 0.414 136 Q N 2.115 121.938 119.800 0.039 0.000 2.361 136 Q HA 0.201 4.540 4.340 -0.001 0.000 0.276 136 Q C 0.957 176.985 176.000 0.048 0.000 1.022 136 Q CA 0.063 55.894 55.803 0.046 0.000 0.898 136 Q CB 1.801 30.559 28.738 0.034 0.000 1.246 136 Q HN 0.767 nan 8.270 nan 0.000 0.410 137 L N 1.399 122.657 121.223 0.059 0.000 2.127 137 L HA -0.276 4.064 4.340 -0.001 0.000 0.211 137 L C 2.074 178.977 176.870 0.054 0.000 1.089 137 L CA 1.556 56.435 54.840 0.064 0.000 0.757 137 L CB -0.445 41.656 42.059 0.070 0.000 0.899 137 L HN 0.774 nan 8.230 nan 0.000 0.434 138 A N -0.500 122.346 122.820 0.043 0.000 1.969 138 A HA -0.202 4.118 4.320 -0.001 0.000 0.218 138 A C 1.877 179.481 177.584 0.034 0.000 1.169 138 A CA 1.759 53.818 52.037 0.038 0.000 0.635 138 A CB -0.350 18.668 19.000 0.030 0.000 0.810 138 A HN 0.354 nan 8.150 nan 0.000 0.445 139 D N 0.243 120.662 120.400 0.031 0.000 2.091 139 D HA -0.021 4.619 4.640 -0.001 0.000 0.199 139 D C 2.315 178.631 176.300 0.028 0.000 0.980 139 D CA 1.527 55.542 54.000 0.025 0.000 0.831 139 D CB -0.640 40.172 40.800 0.020 0.000 0.987 139 D HN 0.371 nan 8.370 nan 0.000 0.460 140 A N 1.245 124.084 122.820 0.033 0.000 1.958 140 A HA -0.189 4.131 4.320 -0.001 0.000 0.221 140 A C 2.248 179.860 177.584 0.046 0.000 1.178 140 A CA 2.480 54.541 52.037 0.038 0.000 0.642 140 A CB -0.731 18.299 19.000 0.050 0.000 0.816 140 A HN 0.260 nan 8.150 nan 0.000 0.453 141 A N -1.253 121.597 122.820 0.050 0.000 2.168 141 A HA 0.235 4.554 4.320 -0.001 0.000 0.215 141 A C 2.156 179.763 177.584 0.039 0.000 1.152 141 A CA 1.988 54.055 52.037 0.051 0.000 0.716 141 A CB -0.635 18.397 19.000 0.054 0.000 0.794 141 A HN 0.707 nan 8.150 nan 0.000 0.465 142 K N 0.257 120.676 120.400 0.031 0.000 2.365 142 K HA 0.138 4.458 4.320 -0.001 0.000 0.197 142 K C 1.096 177.709 176.600 0.022 0.000 1.042 142 K CA 0.525 56.826 56.287 0.024 0.000 0.987 142 K CB -0.264 32.249 32.500 0.020 0.000 0.779 142 K HN 0.692 nan 8.250 nan 0.000 0.484 143 R N -1.080 119.434 120.500 0.023 0.000 2.543 143 R HA 0.520 4.859 4.340 -0.001 0.000 0.268 143 R C 0.828 177.141 176.300 0.022 0.000 1.067 143 R CA 0.094 56.206 56.100 0.020 0.000 1.142 143 R CB 0.952 31.263 30.300 0.018 0.000 1.110 143 R HN 0.488 nan 8.270 nan 0.000 0.549 150 R N -0.065 120.266 120.500 -0.282 0.000 2.585 150 R HA 0.270 4.610 4.340 -0.001 0.000 0.275 150 R C -0.352 175.715 176.300 -0.387 0.000 1.018 150 R CA 1.245 57.058 56.100 -0.479 0.000 1.072 150 R CB -0.251 29.533 30.300 -0.860 0.000 0.953 150 R HN 0.964 nan 8.270 nan 0.000 0.419 151 Y N -0.644 119.516 120.300 -0.235 0.000 4.936 151 Y HA -0.237 4.313 4.550 -0.001 0.000 0.266 151 Y C -0.235 175.725 175.900 0.099 0.000 0.909 151 Y CA 0.689 58.654 58.100 -0.225 0.000 1.828 151 Y CB -1.696 36.786 38.460 0.037 0.000 1.283 151 Y HN 0.713 nan 8.280 nan 0.000 0.511 152 E N 1.917 122.216 120.200 0.165 0.000 2.261 152 E HA 0.264 4.613 4.350 -0.001 0.000 0.308 152 E C 0.113 176.795 176.600 0.137 0.000 1.400 152 E CA 0.203 56.699 56.400 0.159 0.000 1.542 152 E CB -0.572 29.180 29.700 0.086 0.000 1.369 152 E HN 0.711 nan 8.360 nan 0.000 0.493 153 N N -2.656 116.157 118.700 0.188 0.000 2.277 153 N HA 0.217 4.957 4.740 -0.001 0.000 0.286 153 N C 0.865 176.490 175.510 0.191 0.000 1.140 153 N CA -0.764 52.381 53.050 0.158 0.000 0.799 153 N CB 1.243 39.811 38.487 0.135 0.000 1.596 153 N HN -0.067 nan 8.380 nan 0.000 0.473 154 G N 0.585 109.467 108.800 0.137 0.000 2.442 154 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.219 154 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.219 154 G C 1.252 176.222 174.900 0.117 0.000 1.141 154 G CA 1.063 46.235 45.100 0.120 0.000 0.763 154 G HN 0.820 nan 8.290 nan 0.000 0.554 155 A N 0.040 122.934 122.820 0.124 0.000 1.930 155 A HA 0.141 4.461 4.320 -0.001 0.000 0.217 155 A C 2.154 179.802 177.584 0.107 0.000 1.175 155 A CA 1.427 53.525 52.037 0.100 0.000 0.627 155 A CB -0.446 18.616 19.000 0.104 0.000 0.815 155 A HN 0.387 nan 8.150 nan 0.000 0.443 156 F N 0.458 120.432 119.950 0.039 0.000 2.163 156 F HA -0.129 4.398 4.527 -0.001 0.000 0.297 156 F C 2.517 178.298 175.800 -0.031 0.000 1.094 156 F CA 1.770 59.778 58.000 0.013 0.000 1.290 156 F CB -0.065 38.986 39.000 0.085 0.000 1.017 156 F HN 0.186 nan 8.300 nan 0.000 0.483 157 Q N 0.321 120.212 119.800 0.151 0.000 2.124 157 Q HA -0.250 4.090 4.340 -0.001 0.000 0.202 157 Q C 2.075 178.034 176.000 -0.068 0.000 0.977 157 Q CA 1.805 57.636 55.803 0.047 0.000 0.850 157 Q CB -0.585 28.259 28.738 0.175 0.000 0.901 157 Q HN 0.565 nan 8.270 nan 0.000 0.429 158 E N 1.280 121.459 120.200 -0.035 0.000 2.110 158 E HA -0.160 4.189 4.350 -0.001 0.000 0.193 158 E C 1.837 178.368 176.600 -0.116 0.000 0.988 158 E CA 1.266 57.644 56.400 -0.037 0.000 0.804 158 E CB -0.038 29.659 29.700 -0.006 0.000 0.745 158 E HN 0.220 nan 8.360 nan 0.000 0.458 159 R N -0.113 120.250 120.500 -0.228 0.000 2.115 159 R HA 0.089 4.429 4.340 -0.001 0.000 0.226 159 R C 2.388 178.443 176.300 -0.408 0.000 1.100 159 R CA 0.990 56.913 56.100 -0.295 0.000 0.980 159 R CB -0.310 29.778 30.300 -0.353 0.000 0.875 159 R HN 0.291 nan 8.270 nan 0.000 0.445 160 A N 1.273 123.734 122.820 -0.599 0.000 1.873 160 A HA -0.155 4.164 4.320 -0.001 0.000 0.215 160 A C 2.045 179.434 177.584 -0.324 0.000 1.186 160 A CA 1.002 52.597 52.037 -0.737 0.000 0.616 160 A CB -0.473 17.803 19.000 -1.207 0.000 0.823 160 A HN 0.228 nan 8.150 nan 0.000 0.442 161 L N 0.019 121.204 121.223 -0.062 0.000 2.042 161 L HA -0.164 4.176 4.340 -0.001 0.000 0.210 161 L C 2.434 179.405 176.870 0.168 0.000 1.076 161 L CA 1.965 56.932 54.840 0.211 0.000 0.749 161 L CB -0.590 41.596 42.059 0.211 0.000 0.893 161 L HN 0.345 nan 8.230 nan 0.000 0.432 162 R N -1.505 119.019 120.500 0.041 0.000 2.096 162 R HA -0.175 4.165 4.340 -0.001 0.000 0.235 162 R C 2.312 178.595 176.300 -0.030 0.000 1.127 162 R CA 1.652 57.771 56.100 0.031 0.000 0.968 162 R CB -0.920 29.352 30.300 -0.046 0.000 0.861 162 R HN 0.471 nan 8.270 nan 0.000 0.440 163 C N -0.145 119.068 119.300 -0.146 0.000 2.429 163 C HA -0.079 4.381 4.460 -0.001 0.000 0.277 163 C C 2.361 177.245 174.990 -0.175 0.000 1.262 163 C CA 0.360 59.259 59.018 -0.199 0.000 1.733 163 C CB -1.038 26.508 27.740 -0.322 0.000 2.010 163 C HN 0.358 nan 8.230 nan 0.000 0.483 164 F N 0.437 120.282 119.950 -0.176 0.000 2.126 164 F HA -0.159 4.368 4.527 -0.001 0.000 0.299 164 F C 2.651 178.116 175.800 -0.559 0.000 1.096 164 F CA 1.728 59.544 58.000 -0.306 0.000 1.255 164 F CB -0.944 37.827 39.000 -0.382 0.000 0.997 164 F HN 0.418 nan 8.300 nan 0.000 0.479 165 H N -0.217 118.742 119.070 -0.184 0.000 2.423 165 H HA -0.107 4.449 4.556 -0.000 0.000 0.297 165 H C 2.062 177.239 175.328 -0.251 0.000 1.075 165 H CA 1.491 57.364 56.048 -0.292 0.000 1.342 165 H CB -0.308 29.329 29.762 -0.208 0.000 1.395 165 H HN 0.448 nan 8.280 nan 0.000 0.530 166 Q N 0.245 119.998 119.800 -0.079 0.000 2.119 166 Q HA -0.058 4.282 4.340 -0.001 0.000 0.201 166 Q C 2.477 178.418 176.000 -0.098 0.000 0.972 166 Q CA 0.684 56.436 55.803 -0.085 0.000 0.847 166 Q CB 0.070 28.764 28.738 -0.073 0.000 0.903 166 Q HN 0.397 nan 8.270 nan 0.000 0.433 167 L N -0.082 121.089 121.223 -0.086 0.000 2.275 167 L HA -0.103 4.236 4.340 -0.001 0.000 0.215 167 L C 2.161 178.942 176.870 -0.148 0.000 1.119 167 L CA 0.714 55.593 54.840 0.066 0.000 0.790 167 L CB -0.180 42.084 42.059 0.342 0.000 0.919 167 L HN 0.332 nan 8.230 nan 0.000 0.443 168 M N -0.884 118.331 119.600 -0.642 0.000 2.562 168 M HA -0.100 4.379 4.480 -0.001 0.000 0.257 168 M C 1.757 177.753 176.300 -0.507 0.000 1.099 168 M CA 1.062 55.656 55.300 -1.178 0.000 1.099 168 M CB -0.062 31.798 32.600 -1.235 0.000 1.427 168 M HN 0.093 nan 8.290 nan 0.000 0.489 169 K N 0.026 120.287 120.400 -0.233 0.000 2.365 169 K HA -0.066 4.254 4.320 -0.001 0.000 0.199 169 K C 0.436 177.042 176.600 0.010 0.000 1.045 169 K CA 0.388 56.619 56.287 -0.094 0.000 0.962 169 K CB -0.130 32.334 32.500 -0.060 0.000 0.759 169 K HN 0.160 nan 8.250 nan 0.000 0.469 170 D N 1.910 122.370 120.400 0.101 0.000 2.357 170 D HA -0.046 4.594 4.640 -0.001 0.000 0.265 170 D C 0.856 177.329 176.300 0.288 0.000 1.334 170 D CA 0.307 54.460 54.000 0.254 0.000 0.984 170 D CB 0.913 41.995 40.800 0.470 0.000 1.077 170 D HN 0.220 nan 8.370 nan 0.000 0.514 171 T N -0.656 114.010 114.554 0.186 0.000 3.051 171 T HA -0.167 4.182 4.350 -0.001 0.000 0.269 171 T C 1.685 176.485 174.700 0.167 0.000 1.127 171 T CA 1.254 63.451 62.100 0.162 0.000 1.107 171 T CB -0.334 68.594 68.868 0.101 0.000 0.898 171 T HN 0.369 nan 8.240 nan 0.000 0.517 172 T N -0.352 114.317 114.554 0.192 0.000 3.113 172 T HA 0.297 4.647 4.350 -0.001 0.000 0.263 172 T C 0.447 175.226 174.700 0.131 0.000 1.143 172 T CA -0.035 62.158 62.100 0.154 0.000 1.090 172 T CB -0.502 68.469 68.868 0.172 0.000 0.922 172 T HN 0.396 nan 8.240 nan 0.000 0.521 173 L N 1.460 122.788 121.223 0.175 0.000 2.342 173 L HA 0.502 4.842 4.340 -0.001 0.000 0.271 173 L C 0.021 176.896 176.870 0.009 0.000 1.008 173 L CA -1.149 53.709 54.840 0.029 0.000 0.818 173 L CB 1.681 43.681 42.059 -0.097 0.000 1.296 173 L HN -0.088 nan 8.230 nan 0.000 0.427 174 N N 1.805 120.438 118.700 -0.111 0.000 3.050 174 N HA 0.087 4.827 4.740 -0.001 0.000 0.289 174 N C -1.231 174.215 175.510 -0.106 0.000 1.209 174 N CA -0.319 52.696 53.050 -0.060 0.000 1.154 174 N CB -0.041 38.405 38.487 -0.069 0.000 1.444 174 N HN 0.289 nan 8.380 nan 0.000 0.529 175 W N 2.625 123.892 121.300 -0.055 0.000 2.238 175 W HA 0.321 4.981 4.660 -0.000 0.000 0.321 175 W C 0.452 176.947 176.519 -0.040 0.000 1.293 175 W CA -0.475 56.826 57.345 -0.073 0.000 1.204 175 W CB 0.821 30.229 29.460 -0.087 0.000 1.167 175 W HN -0.061 nan 8.180 nan 0.000 0.553 176 K N 4.519 125.050 120.400 0.218 0.000 2.471 176 K HA 0.373 4.693 4.320 -0.001 0.000 0.252 176 K C -0.496 176.207 176.600 0.170 0.000 0.938 176 K CA -0.934 55.436 56.287 0.139 0.000 0.796 176 K CB 1.683 34.219 32.500 0.060 0.000 1.161 176 K HN 0.278 nan 8.250 nan 0.000 0.425 177 M N 2.637 122.322 119.600 0.143 0.000 2.185 177 M HA 0.291 4.771 4.480 -0.001 0.000 0.357 177 M C 0.030 176.385 176.300 0.092 0.000 1.260 177 M CA -0.758 54.633 55.300 0.153 0.000 1.124 177 M CB 0.687 33.361 32.600 0.123 0.000 1.600 177 M HN 0.147 nan 8.290 nan 0.000 0.467 178 V N 2.255 122.213 119.914 0.074 0.000 2.555 178 V HA 0.216 4.336 4.120 -0.001 0.000 0.302 178 V C -0.229 175.872 176.094 0.011 0.000 1.038 178 V CA -0.951 61.363 62.300 0.023 0.000 0.887 178 V CB 2.067 33.885 31.823 -0.009 0.000 0.991 178 V HN 0.727 nan 8.190 nan 0.000 0.434 179 D N 3.824 124.229 120.400 0.010 0.000 2.435 179 D HA 0.320 4.960 4.640 -0.001 0.000 0.230 179 D C 0.872 177.167 176.300 -0.008 0.000 1.215 179 D CA -0.032 53.972 54.000 0.007 0.000 0.947 179 D CB 1.335 42.143 40.800 0.012 0.000 1.048 179 D HN 0.642 nan 8.370 nan 0.000 0.512 180 A N 2.751 125.556 122.820 -0.025 0.000 2.235 180 A HA -0.024 4.295 4.320 -0.001 0.000 0.208 180 A C 1.915 179.488 177.584 -0.020 0.000 1.172 180 A CA 0.705 52.721 52.037 -0.036 0.000 0.786 180 A CB -0.318 18.634 19.000 -0.079 0.000 0.804 180 A HN 0.511 nan 8.150 nan 0.000 0.479 181 S N -0.419 115.277 115.700 -0.008 0.000 2.527 181 S HA 0.074 4.544 4.470 -0.001 0.000 0.222 181 S C 0.873 175.474 174.600 0.002 0.000 0.985 181 S CA -0.040 58.159 58.200 -0.001 0.000 0.921 181 S CB -0.100 63.104 63.200 0.006 0.000 0.772 181 S HN 0.548 nan 8.310 nan 0.000 0.529 182 K N 2.078 122.480 120.400 0.002 0.000 2.273 182 K HA 0.333 4.653 4.320 -0.001 0.000 0.240 182 K C 0.657 177.261 176.600 0.007 0.000 1.056 182 K CA 0.028 56.319 56.287 0.005 0.000 0.910 182 K CB 0.181 32.685 32.500 0.006 0.000 1.196 182 K HN 0.384 nan 8.250 nan 0.000 0.509 183 S N -0.372 115.334 115.700 0.010 0.000 2.589 183 S HA 0.051 4.521 4.470 -0.001 0.000 0.265 183 S C 1.492 176.102 174.600 0.016 0.000 1.342 183 S CA -0.473 57.734 58.200 0.011 0.000 1.005 183 S CB 0.165 63.372 63.200 0.012 0.000 0.909 183 S HN 0.524 nan 8.310 nan 0.000 0.555 184 I N 0.854 121.432 120.570 0.013 0.000 2.208 184 I HA -0.169 4.001 4.170 -0.001 0.000 0.245 184 I C 2.566 178.711 176.117 0.047 0.000 1.097 184 I CA 1.509 62.820 61.300 0.018 0.000 1.363 184 I CB -0.413 37.586 38.000 -0.002 0.000 1.051 184 I HN 0.685 nan 8.210 nan 0.000 0.413 185 E N 0.782 121.008 120.200 0.044 0.000 2.106 185 E HA -0.146 4.203 4.350 -0.001 0.000 0.192 185 E C 2.306 178.959 176.600 0.089 0.000 0.984 185 E CA 1.354 57.802 56.400 0.081 0.000 0.806 185 E CB -0.223 29.508 29.700 0.052 0.000 0.750 185 E HN 0.497 nan 8.360 nan 0.000 0.458 186 A N 0.882 123.730 122.820 0.047 0.000 1.930 186 A HA -0.100 4.220 4.320 -0.001 0.000 0.217 186 A C 2.576 180.173 177.584 0.022 0.000 1.175 186 A CA 1.167 53.221 52.037 0.028 0.000 0.627 186 A CB -0.524 18.485 19.000 0.015 0.000 0.815 186 A HN 0.127 nan 8.150 nan 0.000 0.443 187 V N -0.270 119.664 119.914 0.033 0.000 2.427 187 V HA -0.261 3.859 4.120 -0.001 0.000 0.248 187 V C 2.474 178.590 176.094 0.036 0.000 1.051 187 V CA 2.421 64.735 62.300 0.023 0.000 1.048 187 V CB -1.016 30.818 31.823 0.019 0.000 0.666 187 V HN 0.873 nan 8.190 nan 0.000 0.456 188 H N 0.893 119.952 119.070 -0.019 0.000 2.319 188 H HA -0.216 4.340 4.556 -0.001 0.000 0.299 188 H C 2.193 177.511 175.328 -0.017 0.000 1.092 188 H CA 2.358 58.394 56.048 -0.020 0.000 1.302 188 H CB -0.067 29.684 29.762 -0.018 0.000 1.373 188 H HN 0.449 nan 8.280 nan 0.000 0.497 189 E N 0.214 120.299 120.200 -0.191 0.000 2.077 189 E HA -0.147 4.203 4.350 -0.001 0.000 0.193 189 E C 1.718 178.212 176.600 -0.177 0.000 0.989 189 E CA 1.643 57.897 56.400 -0.244 0.000 0.800 189 E CB -0.313 29.331 29.700 -0.092 0.000 0.746 189 E HN 0.555 nan 8.360 nan 0.000 0.452 190 D N 0.002 120.342 120.400 -0.100 0.000 2.104 190 D HA -0.156 4.484 4.640 -0.001 0.000 0.194 190 D C 2.015 178.264 176.300 -0.085 0.000 0.994 190 D CA 1.199 55.157 54.000 -0.071 0.000 0.830 190 D CB -0.217 40.561 40.800 -0.037 0.000 0.959 190 D HN 0.316 nan 8.370 nan 0.000 0.452 191 I N 0.363 120.875 120.570 -0.097 0.000 2.252 191 I HA -0.212 3.957 4.170 -0.001 0.000 0.245 191 I C 2.611 178.653 176.117 -0.124 0.000 1.102 191 I CA 0.739 61.988 61.300 -0.086 0.000 1.385 191 I CB -0.105 37.868 38.000 -0.045 0.000 1.064 191 I HN -0.065 nan 8.210 nan 0.000 0.414 192 R N 0.664 121.029 120.500 -0.225 0.000 2.081 192 R HA -0.140 4.200 4.340 -0.001 0.000 0.235 192 R C 2.290 178.507 176.300 -0.137 0.000 1.131 192 R CA 1.455 57.420 56.100 -0.224 0.000 0.960 192 R CB -0.115 29.938 30.300 -0.411 0.000 0.856 192 R HN 0.157 nan 8.270 nan 0.000 0.436 193 V N 1.377 121.217 119.914 -0.124 0.000 2.427 193 V HA -0.233 3.887 4.120 -0.001 0.000 0.248 193 V C 2.327 178.386 176.094 -0.059 0.000 1.051 193 V CA 1.542 63.797 62.300 -0.074 0.000 1.048 193 V CB -0.322 31.463 31.823 -0.063 0.000 0.666 193 V HN 0.332 nan 8.190 nan 0.000 0.456 194 L N -0.393 120.793 121.223 -0.062 0.000 2.093 194 L HA -0.140 4.200 4.340 -0.001 0.000 0.208 194 L C 2.607 179.441 176.870 -0.060 0.000 1.085 194 L CA 1.576 56.386 54.840 -0.049 0.000 0.755 194 L CB -0.603 41.431 42.059 -0.041 0.000 0.904 194 L HN 0.293 nan 8.230 nan 0.000 0.435 195 S N -0.659 114.993 115.700 -0.079 0.000 2.368 195 S HA -0.153 4.316 4.470 -0.001 0.000 0.224 195 S C 1.851 176.385 174.600 -0.110 0.000 1.029 195 S CA 0.972 59.112 58.200 -0.100 0.000 0.988 195 S CB -0.181 62.949 63.200 -0.116 0.000 0.838 195 S HN 0.388 nan 8.310 nan 0.000 0.462 196 E N 1.051 121.195 120.200 -0.094 0.000 2.085 196 E HA -0.213 4.136 4.350 -0.001 0.000 0.194 196 E C 1.800 178.384 176.600 -0.027 0.000 0.994 196 E CA 1.314 57.681 56.400 -0.055 0.000 0.801 196 E CB -0.412 29.286 29.700 -0.003 0.000 0.743 196 E HN 0.448 nan 8.360 nan 0.000 0.453 197 D N 0.214 120.596 120.400 -0.030 0.000 2.097 197 D HA -0.105 4.535 4.640 -0.001 0.000 0.195 197 D C 1.867 178.152 176.300 -0.025 0.000 0.989 197 D CA 1.629 55.617 54.000 -0.019 0.000 0.827 197 D CB -0.068 40.720 40.800 -0.020 0.000 0.966 197 D HN 0.133 nan 8.370 nan 0.000 0.456 198 A N 0.053 122.848 122.820 -0.042 0.000 1.933 198 A HA -0.107 4.212 4.320 -0.001 0.000 0.218 198 A C 2.421 179.978 177.584 -0.046 0.000 1.175 198 A CA 1.119 53.127 52.037 -0.048 0.000 0.628 198 A CB -0.770 18.190 19.000 -0.067 0.000 0.814 198 A HN 0.370 nan 8.150 nan 0.000 0.444 199 I N -0.382 120.154 120.570 -0.057 0.000 2.286 199 I HA -0.265 3.905 4.170 -0.001 0.000 0.248 199 I C 2.862 178.981 176.117 0.003 0.000 1.115 199 I CA 1.099 62.373 61.300 -0.043 0.000 1.392 199 I CB -0.218 37.731 38.000 -0.085 0.000 1.065 199 I HN 0.360 nan 8.210 nan 0.000 0.418 200 A N 0.032 122.860 122.820 0.013 0.000 1.970 200 A HA -0.137 4.183 4.320 -0.001 0.000 0.216 200 A C 2.312 179.901 177.584 0.008 0.000 1.170 200 A CA 2.033 54.084 52.037 0.023 0.000 0.645 200 A CB -0.592 18.423 19.000 0.026 0.000 0.816 200 A HN 0.493 nan 8.150 nan 0.000 0.447 201 T N -5.348 109.205 114.554 -0.002 0.000 2.964 201 T HA 0.450 4.800 4.350 -0.001 0.000 0.250 201 T C 1.666 176.361 174.700 -0.009 0.000 0.982 201 T CA 0.992 63.090 62.100 -0.004 0.000 0.959 201 T CB -0.064 68.802 68.868 -0.004 0.000 1.141 201 T HN 0.413 nan 8.240 nan 0.000 0.494 202 A N 1.991 124.802 122.820 -0.016 0.000 2.169 202 A HA 0.206 4.526 4.320 -0.001 0.000 0.212 202 A C 2.340 179.911 177.584 -0.022 0.000 1.153 202 A CA 1.319 53.343 52.037 -0.022 0.000 0.756 202 A CB -0.949 18.030 19.000 -0.036 0.000 0.813 202 A HN 0.682 nan 8.150 nan 0.000 0.471 203 T N -3.570 110.974 114.554 -0.017 0.000 3.129 203 T HA 0.266 4.616 4.350 -0.001 0.000 0.251 203 T C 1.507 176.203 174.700 -0.008 0.000 1.117 203 T CA 1.141 63.232 62.100 -0.015 0.000 1.034 203 T CB -0.047 68.815 68.868 -0.010 0.000 0.968 203 T HN 0.534 nan 8.240 nan 0.000 0.526 204 E N 1.616 121.813 120.200 -0.005 0.000 2.204 204 E HA 0.169 4.519 4.350 -0.001 0.000 0.195 204 E C 1.257 177.856 176.600 -0.002 0.000 0.990 204 E CA 1.353 57.752 56.400 -0.002 0.000 0.821 204 E CB -0.900 28.800 29.700 -0.000 0.000 0.750 204 E HN 1.021 nan 8.360 nan 0.000 0.477 205 K N 1.206 121.604 120.400 -0.004 0.000 2.095 205 K HA 0.594 4.914 4.320 -0.001 0.000 0.252 205 K C -2.671 173.926 176.600 -0.004 0.000 0.977 205 K CA -1.697 54.589 56.287 -0.002 0.000 0.900 205 K CB 0.277 32.776 32.500 -0.001 0.000 1.060 205 K HN 0.148 nan 8.250 nan 0.000 0.449 206 P HA 0.109 nan 4.420 nan 0.000 0.269 206 P C -0.227 177.070 177.300 -0.006 0.000 1.215 206 P CA -0.694 62.405 63.100 -0.001 0.000 0.780 206 P CB 0.311 32.013 31.700 0.004 0.000 0.898 207 L N 2.023 123.240 121.223 -0.009 0.000 2.540 207 L HA 0.304 4.644 4.340 -0.001 0.000 0.276 207 L C 0.754 177.617 176.870 -0.011 0.000 1.212 207 L CA 0.869 55.699 54.840 -0.018 0.000 0.893 207 L CB -0.593 41.455 42.059 -0.019 0.000 1.138 207 L HN 0.498 nan 8.230 nan 0.000 0.491 208 G N 3.970 112.759 108.800 -0.019 0.000 2.532 208 G HA2 0.448 4.407 3.960 -0.001 0.000 0.291 208 G HA3 0.448 4.407 3.960 -0.001 0.000 0.291 208 G C -1.015 173.876 174.900 -0.014 0.000 1.349 208 G CA -0.570 44.524 45.100 -0.009 0.000 1.038 208 G HN 0.698 nan 8.290 nan 0.000 0.518 209 E N -0.857 119.342 120.200 -0.002 0.000 2.210 209 E HA 0.295 4.644 4.350 -0.001 0.000 0.266 209 E C -1.079 175.508 176.600 -0.023 0.000 0.883 209 E CA -0.794 55.605 56.400 -0.002 0.000 0.761 209 E CB 2.578 32.303 29.700 0.042 0.000 1.156 209 E HN 0.239 nan 8.360 nan 0.000 0.412 210 L N 3.841 125.003 121.223 -0.101 0.000 2.455 210 L HA 0.043 4.383 4.340 -0.001 0.000 0.272 210 L C -0.318 176.545 176.870 -0.012 0.000 1.174 210 L CA 0.478 55.182 54.840 -0.226 0.000 0.869 210 L CB -0.231 41.521 42.059 -0.512 0.000 1.130 210 L HN 0.722 nan 8.230 nan 0.000 0.474 211 W N 4.017 125.351 121.300 0.057 0.000 4.551 211 W HA -0.280 4.379 4.660 -0.000 0.000 0.343 211 W C 0.412 176.961 176.519 0.050 0.000 1.269 211 W CA 0.922 58.302 57.345 0.059 0.000 0.799 211 W CB -1.891 27.596 29.460 0.044 0.000 2.352 211 W HN 0.716 nan 8.180 nan 0.000 1.462 212 K N 0.000 120.531 120.400 0.219 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 0.148 0.000 0.838 212 K CB 0.000 32.577 32.500 0.128 0.000 1.064 212 K HN 0.000 nan 8.250 nan 0.000 0.543